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 18:34:52 *********************** * WELCOME TO SIESTA * *********************** reinit: Reading from standard input ************************** Dump of input data file **************************** # Created by GDIS version 0.90.0 # SystemLabel pos6 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 0.487676157 0.334322952 0.429889687 3 %endblock AtomicCoordinatesAndAtomicSpecies %block kgrid_Monkhorst_Pack # k points 3 0 0 0.000 0 3 0 0.000 0 0 1 0.000 %endblock kgrid_Monkhorst_Pack MeshCutoff 250.0 Ry %block PAO.Basis # Define Basis set O 2 # Species label, number of l-shells n=2 0 2 # n, l, Nzeta 3.653 2.243 1.000 1.000 n=2 1 2 P 1 # n, l, Nzeta, Polarization, NzetaPol 4.574 2.215 1.000 1.000 Zn 2 # Species label, number of l-shells n=4 0 2 P 1 # n, l, Nzeta, Polarization, NzetaPol 6.847 5.072 1.000 1.000 n=3 2 2 # n, l, Nzeta 3.665 1.547 1.000 1.000 Al 2 n=3 0 2 5.81289 3.04130 1.00000 1.00000 n=3 1 2 P 1 6.44483 5.01313 1.00000 1.00000 %endblock PAO.Basis MaxSCFIterations 300 DM.Tolerance 5.d-4 DM.NumberPulay 10 DM.MixingWeight 0.01 Diag.DivideAndConquer .false. SolutionMethod diagon XC.authors PBE # Echange-correlation XC.functional GGA %block GeometryConstraints position from 49 to 96 %endblock GeometryConstraints ################################################### # Simulation Type MD.TypeOfRun CG MD.NumCGsteps 1000 MD.MaxCGDispl 0.1 Ang MD.MaxForceTol 0.04 eV/Ang MD.MaxStressTol 0.001000 GPa MD.VariableCell .false. SlabDipoleCorrection .true. ########################### WriteEigenvalues .true. WriteKpoints .true. COOP.Write .true. WriteCoorXmol .true. WriteCoorStep .true. WriteDenchar .true. DM.UseSaveDM .true. ################################ # Proprietes SaveRho .true. SaveDeltaRho .false. SaveTotalPotential .false. SaveElectrostaticPotential .true. SaveIonicCharge .false. SaveTotalCharge .false. SaveNeutralAtomPotential .false. WriteMullikenPop = 1 %block ProjectedDensityOfStates -15.00 10.00 0.01 2500 eV %endblock ProjectedDensityOfStates ************************** End of input data file ***************************** reinit: ----------------------------------------------------------------------- reinit: System Name: reinit: ----------------------------------------------------------------------- reinit: System Label: pos6 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: 9.58438 6.15606 24.37122 3 97 siesta: System type = slab initatomlists: Number of atoms, orbitals, and projectors: 97 1357 1552 siesta: ******************** Simulation parameters **************************** siesta: siesta: The following are some of the parameters of the simulation. siesta: A complete list of the parameters used, including default values, siesta: can be found in file out.fdf siesta: redata: Non-Collinear-spin run = F redata: SpinPolarized (Up/Down) run = F redata: Number of spin components = 1 redata: Long output = F redata: Number of Atomic Species = 3 redata: Charge density info will appear in .RHO file redata: Write Mulliken Pop. = Atomic and Orbital charges redata: Mesh Cutoff = 250.0000 Ry redata: Net charge of the system = 0.0000 |e| redata: Max. number of SCF Iter = 300 redata: Performing Pulay mixing using = 10 iterations redata: Mix DM in first SCF step ? = F redata: Write Pulay info on disk? = F redata: Discard 1st Pulay DM after kick = F redata: New DM Mixing Weight = 0.0100 redata: New DM Occupancy tolerance = 0.000000000001 redata: No kicks to SCF redata: DM Mixing Weight for Kicks = 0.5000 redata: DM Tolerance for SCF = 0.000500 redata: Require Energy convergence for SCF = F redata: DM Energy tolerance for SCF = 0.000100 eV redata: Require Harris convergence for SCF = F redata: DM Harris energy tolerance for SCF = 0.000100 eV redata: Using Saved Data (generic) = F redata: Use continuation files for DM = T redata: Neglect nonoverlap interactions = F redata: Method of Calculation = Diagonalization redata: Divide and Conquer = F redata: Electronic Temperature = 0.0019 Ry redata: Fix the spin of the system = F redata: Dynamics option = CG coord. optimization redata: Variable cell = F redata: Use continuation files for CG = F redata: Max atomic displ per move = 0.1890 Bohr redata: Maximum number of CG moves = 1000 redata: Force tolerance = 0.0016 Ry/Bohr redata: *********************************************************************** Total number of electrons: 867.000000 Total ionic charge: 867.000000 Kpoints in: 6 . Kpoints trimmed: 5 siesta: k-point coordinates (Bohr**-1) and weights: siesta: 1 -0.106568 0.000000 -0.000000 0.222222 siesta: 2 0.000000 0.000000 0.000000 0.111111 siesta: 3 -0.106568 0.113742 0.000000 0.222222 siesta: 4 0.000000 0.113742 0.000000 0.222222 siesta: 5 0.106568 0.113742 0.000000 0.222222 siesta: k-grid: Number of k-points = 5 siesta: k-grid: Cutoff (effective) = 14.616 Ang siesta: k-grid: Supercell and displacements siesta: k-grid: 3 0 0 0.000 siesta: k-grid: 0 3 0 0.000 siesta: k-grid: 0 0 1 0.000 Naive supercell factors: 3 3 1 superc: Internal auxiliary supercell: 3 x 3 x 1 = 9 superc: Number of atoms, orbitals, and projectors: 873 12213 13968 * Maximum dynamic memory allocated = 3 MB siesta: ============================== Begin CG move = 0 ============================== outcoor: Atomic coordinates (fractional): 0.99110000 0.66461412 0.37505417 1 1 Zn 0.49110000 0.66461412 0.37505417 1 2 Zn 0.99110000 0.33128079 0.37505417 1 3 Zn 0.49110000 0.33128079 0.37505417 1 4 Zn 0.99110000 0.99794745 0.37505417 1 5 Zn 0.49110000 0.99794745 0.37505417 1 6 Zn 0.68140500 0.66461412 0.37504667 2 7 O 0.18140500 0.66461412 0.37504667 2 8 O 0.68140500 0.33128079 0.37504667 2 9 O 0.18140500 0.33128079 0.37504667 2 10 O 0.68140500 0.99794746 0.37504667 2 11 O 0.18140500 0.99794746 0.37504667 2 12 O 0.24110000 0.16461412 0.34380153 1 13 Zn 0.43139500 0.16461412 0.34380153 2 14 O 0.74110000 0.83128079 0.34380153 1 15 Zn 0.93139500 0.83128079 0.34380153 2 16 O 0.24110000 0.83128079 0.34380153 1 17 Zn 0.43139500 0.83128079 0.34380153 2 18 O 0.74110000 0.49794745 0.34380153 1 19 Zn 0.93139500 0.49794745 0.34380153 2 20 O 0.24110000 0.49794745 0.34380153 1 21 Zn 0.43139500 0.49794745 0.34380153 2 22 O 0.74110000 0.16461412 0.34380153 1 23 Zn 0.93139500 0.16461412 0.34380153 2 24 O 0.49110000 0.16461412 0.28129250 1 25 Zn 0.99110000 0.83128079 0.28129250 1 26 Zn 0.49110000 0.83128079 0.28129250 1 27 Zn 0.99110000 0.49794745 0.28129250 1 28 Zn 0.49110000 0.49794745 0.28129250 1 29 Zn 0.99110000 0.16461412 0.28129250 1 30 Zn 0.18140500 0.16461412 0.28128500 2 31 O 0.68140500 0.83128079 0.28128500 2 32 O 0.18140500 0.83128079 0.28128500 2 33 O 0.68140500 0.49794745 0.28128500 2 34 O 0.18140500 0.49794745 0.28128500 2 35 O 0.68140500 0.16461412 0.28128500 2 36 O 0.24110000 0.99794745 0.25003986 1 37 Zn 0.43139500 0.99794745 0.25003986 2 38 O 0.74110000 0.66461412 0.25003986 1 39 Zn 0.93139500 0.66461412 0.25003986 2 40 O 0.24110000 0.66461412 0.25003986 1 41 Zn 0.43139500 0.66461412 0.25003986 2 42 O 0.74110000 0.33128079 0.25003986 1 43 Zn 0.93139500 0.33128079 0.25003986 2 44 O 0.24110000 0.33128079 0.25003986 1 45 Zn 0.43139500 0.33128079 0.25003986 2 46 O 0.74110000 0.99794745 0.25003986 1 47 Zn 0.93139500 0.99794745 0.25003986 2 48 O 0.49110000 0.99794746 0.18753083 1 49 Zn 0.99110000 0.66461412 0.18753083 1 50 Zn 0.49110000 0.66461412 0.18753083 1 51 Zn 0.99110000 0.33128079 0.18753083 1 52 Zn 0.49110000 0.33128079 0.18753083 1 53 Zn 0.99110000 0.99794746 0.18753083 1 54 Zn 0.18140500 0.99794745 0.18752333 2 55 O 0.68140500 0.66461412 0.18752333 2 56 O 0.18140500 0.66461412 0.18752333 2 57 O 0.68140500 0.33128079 0.18752333 2 58 O 0.18140500 0.33128079 0.18752333 2 59 O 0.68140500 0.99794745 0.18752333 2 60 O 0.24110000 0.16461412 0.15627820 1 61 Zn 0.43139500 0.16461412 0.15627820 2 62 O 0.74110000 0.83128079 0.15627820 1 63 Zn 0.93139500 0.83128079 0.15627820 2 64 O 0.24110000 0.83128079 0.15627820 1 65 Zn 0.43139500 0.83128079 0.15627820 2 66 O 0.74110000 0.49794745 0.15627820 1 67 Zn 0.93139500 0.49794745 0.15627820 2 68 O 0.24110000 0.49794745 0.15627820 1 69 Zn 0.43139500 0.49794745 0.15627820 2 70 O 0.74110000 0.16461412 0.15627820 1 71 Zn 0.93139500 0.16461412 0.15627820 2 72 O 0.49110000 0.16461412 0.09376917 1 73 Zn 0.99110000 0.83128079 0.09376917 1 74 Zn 0.49110000 0.83128079 0.09376917 1 75 Zn 0.99110000 0.49794745 0.09376917 1 76 Zn 0.49110000 0.49794745 0.09376917 1 77 Zn 0.99110000 0.16461412 0.09376917 1 78 Zn 0.18140500 0.16461412 0.09376167 2 79 O 0.68140500 0.83128079 0.09376167 2 80 O 0.18140500 0.83128079 0.09376167 2 81 O 0.68140500 0.49794745 0.09376167 2 82 O 0.18140500 0.49794745 0.09376167 2 83 O 0.68140500 0.16461412 0.09376167 2 84 O 0.24110000 0.99794746 0.06251653 1 85 Zn 0.43139500 0.99794746 0.06251653 2 86 O 0.74110000 0.66461412 0.06251653 1 87 Zn 0.93139500 0.66461412 0.06251653 2 88 O 0.24110000 0.66461412 0.06251653 1 89 Zn 0.43139500 0.66461412 0.06251653 2 90 O 0.74110000 0.33128079 0.06251653 1 91 Zn 0.93139500 0.33128079 0.06251653 2 92 O 0.24110000 0.33128079 0.06251653 1 93 Zn 0.43139500 0.33128079 0.06251653 2 94 O 0.74110000 0.00000000 0.06251653 1 95 Zn 0.93139500 0.99794746 0.06251653 2 96 O 0.48767616 0.33432295 0.42988969 3 97 Al superc: Internal auxiliary supercell: 3 x 3 x 1 = 9 superc: Number of atoms, orbitals, and projectors: 873 12213 13968 outcell: Unit cell vectors (Ang): 10.400000 0.000000 0.000000 -0.000000 9.744000 0.000000 -0.000000 -0.000000 30.000000 outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 3040.1280 New_DM. Step: 1 Initializing Density Matrix... InitMesh: MESH = 100 x 96 x 288 = 2764800 InitMesh: Mesh cutoff (required, used) = 250.000 254.709 Ry efield: SlabDipoleCorrection = .true. in input file efield: A dipole layer will be introduced in the vacuum efield: region to compensate the system dipole Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = -0.000000 -0.000000 -0.000000 Ry/Bohr/e * Maximum dynamic memory allocated = 698 MB stepf: Fermi-Dirac step function siesta: Program's energy decomposition (eV): siesta: Ebs = -9423.163834 siesta: Eions = 108323.122126 siesta: Ena = 8944.610069 siesta: Ekin = 89294.171617 siesta: Enl = -66745.082033 siesta: DEna = -0.002317 siesta: DUscf = 0.000000 siesta: DUext = 0.000000 siesta: Exc = -15384.271209 siesta: eta*DQ = 0.000000 siesta: Emadel = 0.000000 siesta: Emeta = 0.000000 siesta: Emolmec = 0.000000 siesta: Ekinion = 0.000000 siesta: Eharris = -92297.077455 siesta: Etot = -92213.696000 siesta: FreeEng = -92213.696000 siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92297.0775 -92213.6960 -92213.6960 1.8641 -4.2690 timer: Routine,Calls,Time,% = IterSCF 1 159.646 98.41 elaps: Routine,Calls,Wall,% = IterSCF 1 167.253 98.00 Dipole moment in unit cell = 0.0000 0.0000 33.5042 D Electric field for dipole correction = -0.000000 -0.000000 -0.016148 Ry/Bohr/e siesta: 2 -92843.9057 -92076.1565 -92076.1648 19.7769 2.2569 Dipole moment in unit cell = 0.0000 0.0000 1.7395 D Electric field for dipole correction = -0.000000 -0.000000 -0.000838 Ry/Bohr/e siesta: 3 -92255.6190 -92219.6936 -92219.7418 1.6412 -3.8582 Dipole moment in unit cell = 0.0000 0.0000 6.9005 D Electric field for dipole correction = -0.000000 -0.000000 -0.003326 Ry/Bohr/e siesta: 4 -92247.9805 -92202.3462 -92202.3550 1.0742 -2.9475 Dipole moment in unit cell = 0.0000 0.0000 5.3644 D Electric field for dipole correction = -0.000000 -0.000000 -0.002585 Ry/Bohr/e siesta: 5 -92242.1819 -92203.7757 -92203.8692 0.9144 -3.2359 Dipole moment in unit cell = 0.0000 0.0000 4.7397 D Electric field for dipole correction = -0.000000 -0.000000 -0.002284 Ry/Bohr/e siesta: 6 -92240.2046 -92204.2096 -92204.2748 0.9035 -3.3622 Dipole moment in unit cell = -0.0000 -0.0000 -0.1845 D Electric field for dipole correction = 0.000000 0.000000 0.000089 Ry/Bohr/e siesta: 7 -92235.6912 -92203.3071 -92203.3796 0.8530 -3.0784 Dipole moment in unit cell = -0.0000 -0.0000 -6.7851 D Electric field for dipole correction = 0.000000 0.000000 0.003270 Ry/Bohr/e siesta: 8 -92232.8718 -92204.6200 -92204.6832 0.8127 -3.2865 Dipole moment in unit cell = -0.0000 -0.0000 -7.3644 D Electric field for dipole correction = 0.000000 0.000000 0.003549 Ry/Bohr/e siesta: 9 -92233.9718 -92203.1698 -92203.2605 0.7712 -3.2837 Dipole moment in unit cell = -0.0000 -0.0000 -6.3489 D Electric field for dipole correction = 0.000000 0.000000 0.003060 Ry/Bohr/e siesta: 10 -92229.0128 -92201.3035 -92201.3966 0.6401 -3.9334 Dipole moment in unit cell = -0.0000 -0.0000 -13.5244 D Electric field for dipole correction = 0.000000 0.000000 0.006518 Ry/Bohr/e siesta: 11 -92240.8894 -92191.7717 -92191.7822 1.1218 -4.6034 Dipole moment in unit cell = -0.0000 -0.0000 -10.5695 D Electric field for dipole correction = 0.000000 0.000000 0.005094 Ry/Bohr/e siesta: 12 -92237.9093 -92190.3380 -92190.3554 1.0733 -4.2204 Dipole moment in unit cell = -0.0000 -0.0000 -3.1204 D Electric field for dipole correction = 0.000000 0.000000 0.001504 Ry/Bohr/e siesta: 13 -92231.2868 -92190.7900 -92190.7998 0.5754 -4.2595 Dipole moment in unit cell = -0.0000 -0.0000 -2.2376 D Electric field for dipole correction = 0.000000 0.000000 0.001078 Ry/Bohr/e siesta: 14 -92231.2664 -92190.6685 -92190.6771 0.5525 -4.3626 Dipole moment in unit cell = 0.0000 0.0000 0.8268 D Electric field for dipole correction = -0.000000 -0.000000 -0.000398 Ry/Bohr/e siesta: 15 -92228.0645 -92194.4605 -92194.4690 0.4573 -4.4204 Dipole moment in unit cell = 0.0000 0.0000 2.6390 D Electric field for dipole correction = -0.000000 -0.000000 -0.001272 Ry/Bohr/e siesta: 16 -92225.3141 -92196.1007 -92196.1090 0.4266 -4.2831 Dipole moment in unit cell = 0.0000 0.0000 1.8290 D Electric field for dipole correction = -0.000000 -0.000000 -0.000882 Ry/Bohr/e siesta: 17 -92222.7595 -92196.5401 -92196.5489 0.3833 -3.8217 Dipole moment in unit cell = -0.0000 -0.0000 -1.2068 D Electric field for dipole correction = 0.000000 0.000000 0.000582 Ry/Bohr/e siesta: 18 -92222.7397 -92197.6850 -92197.6934 0.3833 -3.7035 Dipole moment in unit cell = 0.0000 0.0000 0.0130 D Electric field for dipole correction = -0.000000 -0.000000 -0.000006 Ry/Bohr/e siesta: 19 -92222.2766 -92198.0671 -92198.0757 0.3708 -3.6195 Dipole moment in unit cell = -0.0000 -0.0000 -0.4056 D Electric field for dipole correction = 0.000000 0.000000 0.000195 Ry/Bohr/e siesta: 20 -92222.2749 -92199.9292 -92199.9381 0.3607 -3.6297 Dipole moment in unit cell = -0.0000 -0.0000 -0.9984 D Electric field for dipole correction = 0.000000 0.000000 0.000481 Ry/Bohr/e siesta: 21 -92221.7781 -92206.8451 -92206.8538 0.2841 -3.5988 Dipole moment in unit cell = 0.0000 0.0000 0.3951 D Electric field for dipole correction = -0.000000 -0.000000 -0.000190 Ry/Bohr/e siesta: 22 -92221.2664 -92211.1399 -92211.1485 0.2066 -3.4541 Dipole moment in unit cell = 0.0000 0.0000 0.7348 D Electric field for dipole correction = -0.000000 -0.000000 -0.000354 Ry/Bohr/e siesta: 23 -92221.1992 -92211.1349 -92211.1449 0.1976 -3.4639 Dipole moment in unit cell = 0.0000 0.0000 0.6865 D Electric field for dipole correction = -0.000000 -0.000000 -0.000331 Ry/Bohr/e siesta: 24 -92221.1571 -92212.2376 -92212.2482 0.1872 -3.4726 Dipole moment in unit cell = 0.0000 0.0000 0.8325 D Electric field for dipole correction = -0.000000 -0.000000 -0.000401 Ry/Bohr/e siesta: 25 -92221.0217 -92214.4810 -92214.4912 0.1363 -3.4826 Dipole moment in unit cell = 0.0000 0.0000 0.8937 D Electric field for dipole correction = -0.000000 -0.000000 -0.000431 Ry/Bohr/e siesta: 26 -92220.9431 -92218.5933 -92218.6084 0.0424 -3.5242 Dipole moment in unit cell = 0.0000 0.0000 0.6896 D Electric field for dipole correction = -0.000000 -0.000000 -0.000332 Ry/Bohr/e siesta: 27 -92220.9407 -92219.2862 -92219.3116 0.0436 -3.5065 Dipole moment in unit cell = 0.0000 0.0000 0.5180 D Electric field for dipole correction = -0.000000 -0.000000 -0.000250 Ry/Bohr/e siesta: 28 -92220.9478 -92219.6109 -92219.6367 0.0453 -3.4725 Dipole moment in unit cell = 0.0000 0.0000 0.4812 D Electric field for dipole correction = -0.000000 -0.000000 -0.000232 Ry/Bohr/e siesta: 29 -92220.9555 -92220.6066 -92220.6304 0.0430 -3.4445 Dipole moment in unit cell = 0.0000 0.0000 1.2661 D Electric field for dipole correction = -0.000000 -0.000000 -0.000610 Ry/Bohr/e siesta: 30 -92220.8988 -92220.7884 -92220.8090 0.0438 -3.5282 Dipole moment in unit cell = 0.0000 0.0000 0.7588 D Electric field for dipole correction = -0.000000 -0.000000 -0.000366 Ry/Bohr/e siesta: 31 -92220.9381 -92220.6785 -92220.7038 0.0434 -3.4550 Dipole moment in unit cell = 0.0000 0.0000 0.8292 D Electric field for dipole correction = -0.000000 -0.000000 -0.000400 Ry/Bohr/e siesta: 32 -92220.9277 -92220.7862 -92220.8071 0.0400 -3.4572 Dipole moment in unit cell = 0.0000 0.0000 0.8637 D Electric field for dipole correction = -0.000000 -0.000000 -0.000416 Ry/Bohr/e siesta: 33 -92220.9242 -92220.7798 -92220.8016 0.0385 -3.4611 Dipole moment in unit cell = 0.0000 0.0000 0.8370 D Electric field for dipole correction = -0.000000 -0.000000 -0.000403 Ry/Bohr/e siesta: 34 -92220.9132 -92221.1848 -92221.2069 0.0279 -3.4749 Dipole moment in unit cell = 0.0000 0.0000 1.1698 D Electric field for dipole correction = -0.000000 -0.000000 -0.000564 Ry/Bohr/e siesta: 35 -92220.8910 -92220.6136 -92220.6375 0.0173 -3.5270 Dipole moment in unit cell = 0.0000 0.0000 1.2295 D Electric field for dipole correction = -0.000000 -0.000000 -0.000593 Ry/Bohr/e siesta: 36 -92220.8877 -92220.5122 -92220.5389 0.0133 -3.5367 Dipole moment in unit cell = 0.0000 0.0000 1.2793 D Electric field for dipole correction = -0.000000 -0.000000 -0.000617 Ry/Bohr/e siesta: 37 -92220.8844 -92220.4489 -92220.4760 0.0103 -3.5471 Dipole moment in unit cell = 0.0000 0.0000 1.0563 D Electric field for dipole correction = -0.000000 -0.000000 -0.000509 Ry/Bohr/e siesta: 38 -92220.8902 -92220.5091 -92220.5367 0.0182 -3.5158 Dipole moment in unit cell = 0.0000 0.0000 1.1737 D Electric field for dipole correction = -0.000000 -0.000000 -0.000566 Ry/Bohr/e siesta: 39 -92220.8839 -92220.4273 -92220.4534 0.0160 -3.5339 Dipole moment in unit cell = 0.0000 0.0000 1.3791 D Electric field for dipole correction = -0.000000 -0.000000 -0.000665 Ry/Bohr/e siesta: 40 -92220.8775 -92220.5171 -92220.5436 0.0142 -3.5591 Dipole moment in unit cell = 0.0000 0.0000 1.2663 D Electric field for dipole correction = -0.000000 -0.000000 -0.000610 Ry/Bohr/e siesta: 41 -92220.8799 -92220.5129 -92220.5400 0.0127 -3.5472 Dipole moment in unit cell = 0.0000 0.0000 1.3020 D Electric field for dipole correction = -0.000000 -0.000000 -0.000628 Ry/Bohr/e siesta: 42 -92220.8797 -92220.4606 -92220.4875 0.0165 -3.5484 Dipole moment in unit cell = 0.0000 0.0000 1.4263 D Electric field for dipole correction = -0.000000 -0.000000 -0.000687 Ry/Bohr/e siesta: 43 -92220.8756 -92220.5491 -92220.5759 0.0097 -3.5630 Dipole moment in unit cell = 0.0000 0.0000 1.4408 D Electric field for dipole correction = -0.000000 -0.000000 -0.000694 Ry/Bohr/e siesta: 44 -92220.8752 -92220.5461 -92220.5735 0.0083 -3.5655 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: 45 -92220.8739 -92220.6525 -92220.6801 0.0164 -3.5685 Dipole moment in unit cell = 0.0000 0.0000 1.5883 D Electric field for dipole correction = -0.000000 -0.000000 -0.000765 Ry/Bohr/e siesta: 46 -92220.8716 -92220.6128 -92220.6405 0.0108 -3.5828 Dipole moment in unit cell = 0.0000 0.0000 1.5704 D Electric field for dipole correction = -0.000000 -0.000000 -0.000757 Ry/Bohr/e siesta: 47 -92220.8720 -92220.7065 -92220.7342 0.0111 -3.5797 Dipole moment in unit cell = 0.0000 0.0000 1.6700 D Electric field for dipole correction = -0.000000 -0.000000 -0.000805 Ry/Bohr/e siesta: 48 -92220.8698 -92220.5589 -92220.5865 0.0074 -3.5965 Dipole moment in unit cell = 0.0000 0.0000 1.6833 D Electric field for dipole correction = -0.000000 -0.000000 -0.000811 Ry/Bohr/e siesta: 49 -92220.8696 -92220.5620 -92220.5901 0.0075 -3.5991 Dipole moment in unit cell = 0.0000 0.0000 1.7308 D Electric field for dipole correction = -0.000000 -0.000000 -0.000834 Ry/Bohr/e siesta: 50 -92220.8684 -92220.6783 -92220.7065 0.0034 -3.6105 Dipole moment in unit cell = 0.0000 0.0000 1.6304 D Electric field for dipole correction = -0.000000 -0.000000 -0.000786 Ry/Bohr/e siesta: 51 -92220.8693 -92220.6730 -92220.7017 0.0095 -3.5978 Dipole moment in unit cell = 0.0000 0.0000 1.6251 D Electric field for dipole correction = -0.000000 -0.000000 -0.000783 Ry/Bohr/e siesta: 52 -92220.8695 -92220.7025 -92220.7310 0.0081 -3.5979 Dipole moment in unit cell = 0.0000 0.0000 1.6768 D Electric field for dipole correction = -0.000000 -0.000000 -0.000808 Ry/Bohr/e siesta: 53 -92220.8688 -92220.6599 -92220.6884 0.0045 -3.6044 Dipole moment in unit cell = 0.0000 0.0000 1.6762 D Electric field for dipole correction = -0.000000 -0.000000 -0.000808 Ry/Bohr/e siesta: 54 -92220.8688 -92220.6586 -92220.6873 0.0045 -3.6045 Dipole moment in unit cell = 0.0000 0.0000 1.6574 D Electric field for dipole correction = -0.000000 -0.000000 -0.000799 Ry/Bohr/e siesta: 55 -92220.8689 -92220.6485 -92220.6771 0.0046 -3.6029 Dipole moment in unit cell = 0.0000 0.0000 1.6551 D Electric field for dipole correction = -0.000000 -0.000000 -0.000798 Ry/Bohr/e siesta: 56 -92220.8687 -92220.6609 -92220.6895 0.0035 -3.6032 Dipole moment in unit cell = 0.0000 0.0000 1.6559 D Electric field for dipole correction = -0.000000 -0.000000 -0.000798 Ry/Bohr/e siesta: 57 -92220.8687 -92220.6664 -92220.6951 0.0032 -3.6031 Dipole moment in unit cell = 0.0000 0.0000 1.6519 D Electric field for dipole correction = -0.000000 -0.000000 -0.000796 Ry/Bohr/e siesta: 58 -92220.8688 -92220.6777 -92220.7065 0.0036 -3.6021 Dipole moment in unit cell = 0.0000 0.0000 1.6528 D Electric field for dipole correction = -0.000000 -0.000000 -0.000797 Ry/Bohr/e siesta: 59 -92220.8688 -92220.7383 -92220.7671 0.0029 -3.6014 Dipole moment in unit cell = 0.0000 0.0000 1.6545 D Electric field for dipole correction = -0.000000 -0.000000 -0.000797 Ry/Bohr/e siesta: 60 -92220.8687 -92220.7323 -92220.7610 0.0029 -3.6013 Dipole moment in unit cell = 0.0000 0.0000 1.6722 D Electric field for dipole correction = -0.000000 -0.000000 -0.000806 Ry/Bohr/e siesta: 61 -92220.8684 -92220.7450 -92220.7738 0.0038 -3.6050 Dipole moment in unit cell = 0.0000 0.0000 1.6765 D Electric field for dipole correction = -0.000000 -0.000000 -0.000808 Ry/Bohr/e siesta: 62 -92220.8684 -92220.7556 -92220.7845 0.0040 -3.6060 Dipole moment in unit cell = 0.0000 0.0000 1.6719 D Electric field for dipole correction = -0.000000 -0.000000 -0.000806 Ry/Bohr/e siesta: 63 -92220.8684 -92220.8225 -92220.8515 0.0020 -3.6062 Dipole moment in unit cell = 0.0000 0.0000 1.6671 D Electric field for dipole correction = -0.000000 -0.000000 -0.000803 Ry/Bohr/e siesta: 64 -92220.8685 -92220.8223 -92220.8513 0.0019 -3.6052 Dipole moment in unit cell = 0.0000 0.0000 1.6625 D Electric field for dipole correction = -0.000000 -0.000000 -0.000801 Ry/Bohr/e siesta: 65 -92220.8685 -92220.8148 -92220.8437 0.0017 -3.6040 Dipole moment in unit cell = 0.0000 0.0000 1.7034 D Electric field for dipole correction = -0.000000 -0.000000 -0.000821 Ry/Bohr/e siesta: 66 -92220.8681 -92220.8221 -92220.8509 0.0013 -3.6095 Dipole moment in unit cell = 0.0000 0.0000 1.7100 D Electric field for dipole correction = -0.000000 -0.000000 -0.000824 Ry/Bohr/e siesta: 67 -92220.8680 -92220.8257 -92220.8546 0.0013 -3.6104 Dipole moment in unit cell = 0.0000 0.0000 1.7308 D Electric field for dipole correction = -0.000000 -0.000000 -0.000834 Ry/Bohr/e siesta: 68 -92220.8677 -92220.8413 -92220.8702 0.0010 -3.6137 Dipole moment in unit cell = 0.0000 0.0000 1.7660 D Electric field for dipole correction = -0.000000 -0.000000 -0.000851 Ry/Bohr/e siesta: 69 -92220.8673 -92220.8553 -92220.8843 0.0012 -3.6184 Dipole moment in unit cell = 0.0000 0.0000 1.7672 D Electric field for dipole correction = -0.000000 -0.000000 -0.000852 Ry/Bohr/e siesta: 70 -92220.8673 -92220.8544 -92220.8835 0.0012 -3.6186 Dipole moment in unit cell = 0.0000 0.0000 1.7747 D Electric field for dipole correction = -0.000000 -0.000000 -0.000855 Ry/Bohr/e siesta: 71 -92220.8673 -92220.8640 -92220.8931 0.0009 -3.6197 Dipole moment in unit cell = 0.0000 0.0000 1.7709 D Electric field for dipole correction = -0.000000 -0.000000 -0.000854 Ry/Bohr/e siesta: 72 -92220.8673 -92220.8669 -92220.8960 0.0010 -3.6190 Dipole moment in unit cell = 0.0000 0.0000 1.7789 D Electric field for dipole correction = -0.000000 -0.000000 -0.000857 Ry/Bohr/e siesta: 73 -92220.8672 -92220.8766 -92220.9058 0.0006 -3.6197 Dipole moment in unit cell = 0.0000 0.0000 1.7792 D Electric field for dipole correction = -0.000000 -0.000000 -0.000858 Ry/Bohr/e siesta: 74 -92220.8672 -92220.8806 -92220.9097 0.0004 -3.6198 Dipole moment in unit cell = 0.0000 0.0000 1.7781 D Electric field for dipole correction = -0.000000 -0.000000 -0.000857 Ry/Bohr/e siesta: E_KS(eV) = -92220.8815 siesta: E_KS - E_eggbox = -92220.8815 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 7.842684 -9.048906 0.694792 ---------------------------------------- Max 20.838740 Res 1.770518 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 20.838740 constrained Stress-tensor-Voigt (kbar): -25.29 -37.55 -52.50 -0.15 -0.51 0.52 (Free)E + p*V (eV/cell) -92147.9574 Target enthalpy (eV/cell) -92220.9106 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 0.492 0.188 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.225 0.171 0.230 2 11.245 0.507 0.188 1.981 1.974 1.975 1.984 1.972 0.008 0.005 0.002 0.003 0.009 0.225 0.182 0.230 3 11.225 0.494 0.190 1.981 1.977 1.976 1.984 1.973 0.007 0.005 0.002 0.003 0.008 0.227 0.170 0.229 4 11.737 0.386 0.497 1.966 1.929 1.970 1.946 1.962 0.022 0.007 -0.006 0.008 0.021 0.290 0.449 0.291 5 11.223 0.493 0.188 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.225 0.171 0.230 6 11.244 0.508 0.188 1.981 1.974 1.976 1.984 1.972 0.008 0.005 0.002 0.003 0.009 0.225 0.180 0.230 13 11.186 0.333 0.238 1.979 1.974 1.977 1.979 1.973 0.004 0.006 0.006 0.004 0.005 0.246 0.245 0.217 15 11.188 0.337 0.235 1.980 1.974 1.977 1.979 1.972 0.004 0.005 0.006 0.004 0.005 0.244 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 0.245 0.218 19 11.180 0.331 0.238 1.980 1.975 1.977 1.979 1.972 0.004 0.005 0.006 0.004 0.005 0.240 0.246 0.219 21 11.186 0.333 0.238 1.979 1.974 1.977 1.979 1.973 0.004 0.006 0.006 0.004 0.005 0.246 0.245 0.217 23 11.181 0.331 0.238 1.980 1.975 1.976 1.979 1.972 0.004 0.005 0.006 0.004 0.005 0.239 0.246 0.219 25 11.157 0.304 0.260 1.980 1.973 1.974 1.978 1.974 0.005 0.006 0.006 0.005 0.006 0.233 0.224 0.230 26 11.153 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 0.230 27 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 0.226 0.230 28 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 0.230 29 11.156 0.303 0.261 1.980 1.973 1.974 1.978 1.974 0.005 0.006 0.006 0.005 0.006 0.234 0.223 0.230 30 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 0.230 37 11.157 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 39 11.156 0.299 0.257 1.980 1.976 1.975 1.980 1.974 0.004 0.005 0.005 0.004 0.005 0.233 0.231 0.227 41 11.157 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 43 11.158 0.299 0.257 1.980 1.976 1.975 1.980 1.974 0.004 0.005 0.005 0.004 0.005 0.232 0.232 0.227 45 11.156 0.299 0.257 1.980 1.976 1.975 1.980 1.974 0.004 0.005 0.005 0.004 0.005 0.233 0.231 0.226 47 11.156 0.299 0.257 1.980 1.976 1.975 1.980 1.975 0.004 0.005 0.005 0.004 0.005 0.233 0.231 0.227 49 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 0.230 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 0.230 0.226 51 11.157 0.299 0.257 1.980 1.975 1.975 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.235 0.230 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 0.006 0.235 0.230 0.226 53 11.157 0.299 0.257 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.235 0.230 0.226 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 0.230 0.226 61 11.151 0.298 0.257 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.230 0.227 0.230 63 11.151 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 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 0.298 0.257 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.230 0.227 0.230 71 11.150 0.297 0.257 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.230 0.226 0.230 73 11.190 0.336 0.235 1.980 1.975 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 0.336 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 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 0.336 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.248 0.245 0.219 77 11.191 0.336 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.248 0.245 0.219 78 11.191 0.336 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.248 0.245 0.219 85 11.205 0.472 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 87 11.204 0.472 0.193 1.981 1.977 1.976 1.984 1.973 0.007 0.005 0.002 0.003 0.008 0.225 0.169 0.229 89 11.205 0.472 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 0.472 0.194 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 0.472 0.193 1.981 1.977 1.976 1.984 1.973 0.007 0.005 0.002 0.003 0.008 0.225 0.169 0.229 95 11.205 0.472 0.193 1.981 1.977 1.976 1.984 1.973 0.008 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 6.778 1.863 -0.037 1.712 1.877 1.648 -0.085 -0.142 -0.086 0.007 0.005 0.005 0.005 0.005 8 6.776 1.865 -0.037 1.713 1.877 1.640 -0.084 -0.140 -0.084 0.007 0.005 0.005 0.005 0.005 9 6.730 1.870 -0.042 1.736 1.805 1.608 -0.087 -0.111 -0.076 0.007 0.004 0.005 0.005 0.006 10 6.769 1.868 -0.038 1.722 1.855 1.635 -0.084 -0.135 -0.081 0.007 0.005 0.005 0.005 0.005 11 6.778 1.863 -0.037 1.712 1.877 1.649 -0.085 -0.142 -0.086 0.007 0.005 0.005 0.005 0.005 12 6.776 1.865 -0.037 1.713 1.877 1.640 -0.084 -0.140 -0.084 0.007 0.005 0.005 0.005 0.005 14 6.804 1.866 -0.048 1.740 1.715 1.809 -0.101 -0.101 -0.112 0.008 0.006 0.006 0.009 0.006 16 6.832 1.870 -0.051 1.760 1.722 1.813 -0.106 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 18 6.829 1.868 -0.050 1.756 1.722 1.812 -0.105 -0.100 -0.112 0.009 0.007 0.006 0.009 0.006 20 6.832 1.870 -0.051 1.762 1.723 1.811 -0.107 -0.101 -0.112 0.009 0.007 0.006 0.009 0.007 22 6.802 1.865 -0.047 1.742 1.710 1.811 -0.101 -0.100 -0.112 0.008 0.006 0.006 0.009 0.006 24 6.832 1.870 -0.051 1.762 1.723 1.811 -0.106 -0.101 -0.112 0.009 0.007 0.006 0.009 0.007 31 6.844 1.857 -0.047 1.772 1.780 1.771 -0.107 -0.111 -0.109 0.008 0.007 0.007 0.008 0.006 32 6.844 1.857 -0.047 1.771 1.781 1.773 -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 1.771 -0.107 -0.112 -0.109 0.008 0.007 0.007 0.008 0.006 34 6.845 1.857 -0.047 1.774 1.779 1.772 -0.108 -0.111 -0.109 0.008 0.007 0.007 0.008 0.006 35 6.844 1.857 -0.047 1.773 1.780 1.771 -0.107 -0.111 -0.109 0.008 0.007 0.007 0.008 0.006 36 6.845 1.857 -0.047 1.774 1.779 1.773 -0.108 -0.111 -0.109 0.008 0.007 0.007 0.008 0.006 38 6.844 1.855 -0.045 1.768 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 1.783 -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 1.771 1.783 -0.107 -0.108 -0.110 0.008 0.007 0.007 0.009 0.006 44 6.845 1.855 -0.045 1.770 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 1.769 1.772 1.783 -0.107 -0.109 -0.110 0.008 0.007 0.007 0.009 0.006 48 6.844 1.855 -0.045 1.769 1.772 1.783 -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 1.770 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 1.854 -0.045 1.772 1.770 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 0.009 0.006 60 6.845 1.855 -0.045 1.771 1.770 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 1.722 1.813 -0.107 -0.101 -0.112 0.009 0.007 0.006 0.009 0.007 81 6.834 1.869 -0.051 1.763 1.722 1.815 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 82 6.834 1.869 -0.051 1.763 1.722 1.815 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 83 6.834 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 -0.141 -0.085 0.007 0.005 0.005 0.005 0.005 96 6.777 1.865 -0.037 1.713 1.877 1.642 -0.084 -0.141 -0.085 0.007 0.005 0.005 0.005 0.005 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 97 2.432 1.284 0.044 0.277 0.273 0.207 0.059 0.081 0.045 0.019 0.045 0.016 0.046 0.037 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 794 MB siesta: ============================== Begin CG move = 1 ============================== outcoor: Atomic coordinates (fractional): 0.99154685 0.66459159 0.37500369 1 1 Zn 0.49151431 0.66462122 0.37502940 1 2 Zn 0.99156020 0.33123495 0.37499955 1 3 Zn 0.49128515 0.33107806 0.37271286 1 4 Zn 0.99154737 0.99787954 0.37500414 1 5 Zn 0.49151191 0.99786045 0.37502740 1 6 Zn 0.68125195 0.66453393 0.37508817 2 7 O 0.18123903 0.66457241 0.37508495 2 8 O 0.68119855 0.33126780 0.37515249 2 9 O 0.18125899 0.33126211 0.37510057 2 10 O 0.68125477 0.99798333 0.37508806 2 11 O 0.18123660 0.99794547 0.37508500 2 12 O 0.24084960 0.16453604 0.34390306 1 13 Zn 0.43147471 0.16467597 0.34386271 2 14 O 0.74088313 0.83123861 0.34390043 1 15 Zn 0.93140627 0.83125878 0.34391119 2 16 O 0.24087188 0.83123787 0.34390512 1 17 Zn 0.43142393 0.83125696 0.34390624 2 18 O 0.74093603 0.49806746 0.34387542 1 19 Zn 0.93137720 0.49788884 0.34391547 2 20 O 0.24083867 0.49793482 0.34390218 1 21 Zn 0.43147804 0.49783579 0.34387097 2 22 O 0.74093219 0.16440206 0.34387575 1 23 Zn 0.93137663 0.16463339 0.34391555 2 24 O 0.49118280 0.16455518 0.28124927 1 25 Zn 0.99120128 0.83123532 0.28126330 1 26 Zn 0.49119202 0.83123698 0.28126455 1 27 Zn 0.99120174 0.49790765 0.28125693 1 28 Zn 0.49118694 0.49791220 0.28124608 1 29 Zn 0.99120256 0.16456221 0.28125699 1 30 Zn 0.18142759 0.16460282 0.28125774 2 31 O 0.68142747 0.83125917 0.28125558 2 32 O 0.18142491 0.83125913 0.28125219 2 33 O 0.68142421 0.49789584 0.28127209 2 34 O 0.18143017 0.49791759 0.28125837 2 35 O 0.68142708 0.16462471 0.28127178 2 36 O 0.24109533 0.99789396 0.25004682 1 37 Zn 0.43143661 0.99793697 0.25006767 2 38 O 0.74110615 0.66458770 0.25004326 1 39 Zn 0.93142645 0.66458541 0.25006828 2 40 O 0.24109394 0.66457884 0.25004641 1 41 Zn 0.43143662 0.66458019 0.25006912 2 42 O 0.74110977 0.33123487 0.25003716 1 43 Zn 0.93142424 0.33126070 0.25006978 2 44 O 0.24109132 0.33123447 0.25004432 1 45 Zn 0.43144120 0.33126273 0.25007132 2 46 O 0.74110598 0.99788467 0.25004365 1 47 Zn 0.93142625 0.99793452 0.25006814 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 0.48774589 0.33447547 0.43218475 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 3.0551 D Electric field for dipole correction = -0.000000 -0.000000 -0.001472 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92223.3301 -92223.2673 -92223.2965 0.2559 -3.9113 Dipole moment in unit cell = -0.0000 -0.0000 -8.2715 D Electric field for dipole correction = 0.000000 0.000000 0.003987 Ry/Bohr/e siesta: 2 -92227.9374 -92222.4961 -92222.5285 0.4605 -4.0680 Dipole moment in unit cell = 0.0000 0.0000 1.7111 D Electric field for dipole correction = -0.000000 -0.000000 -0.000825 Ry/Bohr/e siesta: 3 -92223.2431 -92223.2658 -92223.2902 0.1613 -3.6093 Dipole moment in unit cell = 0.0000 0.0000 1.4220 D Electric field for dipole correction = -0.000000 -0.000000 -0.000685 Ry/Bohr/e siesta: 4 -92223.2505 -92223.2615 -92223.2885 0.1357 -3.5519 Dipole moment in unit cell = 0.0000 0.0000 1.4922 D Electric field for dipole correction = -0.000000 -0.000000 -0.000719 Ry/Bohr/e siesta: 5 -92223.2475 -92223.2617 -92223.2860 0.1377 -3.5649 Dipole moment in unit cell = 0.0000 0.0000 2.0062 D Electric field for dipole correction = -0.000000 -0.000000 -0.000967 Ry/Bohr/e siesta: 6 -92223.2400 -92223.2337 -92223.2587 0.0523 -3.6536 Dipole moment in unit cell = 0.0000 0.0000 2.0859 D Electric field for dipole correction = -0.000000 -0.000000 -0.001005 Ry/Bohr/e siesta: 7 -92223.2417 -92223.2272 -92223.2561 0.0346 -3.6691 Dipole moment in unit cell = 0.0000 0.0000 1.7329 D Electric field for dipole correction = -0.000000 -0.000000 -0.000835 Ry/Bohr/e siesta: 8 -92223.2388 -92223.2237 -92223.2533 0.0088 -3.6163 Dipole moment in unit cell = 0.0000 0.0000 1.7186 D Electric field for dipole correction = -0.000000 -0.000000 -0.000828 Ry/Bohr/e siesta: 9 -92223.2389 -92223.2226 -92223.2505 0.0054 -3.6106 Dipole moment in unit cell = 0.0000 0.0000 1.7818 D Electric field for dipole correction = -0.000000 -0.000000 -0.000859 Ry/Bohr/e siesta: 10 -92223.2379 -92223.2268 -92223.2545 0.0066 -3.6158 Dipole moment in unit cell = 0.0000 0.0000 1.7841 D Electric field for dipole correction = -0.000000 -0.000000 -0.000860 Ry/Bohr/e siesta: 11 -92223.2379 -92223.2267 -92223.2543 0.0038 -3.6148 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: 12 -92223.2381 -92223.2306 -92223.2580 0.0012 -3.6113 Dipole moment in unit cell = 0.0000 0.0000 1.7576 D Electric field for dipole correction = -0.000000 -0.000000 -0.000847 Ry/Bohr/e siesta: 13 -92223.2381 -92223.2308 -92223.2582 0.0011 -3.6107 Dipole moment in unit cell = 0.0000 0.0000 1.7521 D Electric field for dipole correction = -0.000000 -0.000000 -0.000844 Ry/Bohr/e siesta: 14 -92223.2382 -92223.2345 -92223.2618 0.0012 -3.6097 Dipole moment in unit cell = 0.0000 0.0000 1.7491 D Electric field for dipole correction = -0.000000 -0.000000 -0.000843 Ry/Bohr/e siesta: 15 -92223.2382 -92223.2357 -92223.2631 0.0011 -3.6093 Dipole moment in unit cell = 0.0000 0.0000 1.7424 D Electric field for dipole correction = -0.000000 -0.000000 -0.000840 Ry/Bohr/e siesta: 16 -92223.2383 -92223.2374 -92223.2647 0.0002 -3.6087 Dipole moment in unit cell = 0.0000 0.0000 1.7420 D Electric field for dipole correction = -0.000000 -0.000000 -0.000840 Ry/Bohr/e siesta: E_KS(eV) = -92223.2374 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 8.000808 -9.105645 1.053793 ---------------------------------------- Max 12.668339 Res 1.132332 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 12.668339 constrained Stress-tensor-Voigt (kbar): -25.83 -38.44 -46.63 -0.16 -0.42 0.19 (Free)E + p*V (eV/cell) -92153.1175 Target enthalpy (eV/cell) -92223.2647 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 0.489 0.189 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.226 0.171 0.230 2 11.241 0.500 0.192 1.981 1.974 1.975 1.984 1.972 0.008 0.005 0.002 0.004 0.009 0.226 0.181 0.230 3 11.224 0.492 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.005 0.002 0.003 0.008 0.227 0.170 0.229 4 11.586 0.279 0.514 1.968 1.930 1.959 1.950 1.963 0.019 0.008 -0.004 0.009 0.019 0.275 0.418 0.279 5 11.221 0.490 0.189 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.226 0.171 0.230 6 11.241 0.502 0.191 1.981 1.975 1.975 1.984 1.972 0.008 0.005 0.002 0.003 0.009 0.227 0.179 0.230 13 11.189 0.336 0.238 1.979 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.246 0.246 0.217 15 11.188 0.338 0.234 1.980 1.975 1.977 1.979 1.972 0.004 0.005 0.006 0.004 0.005 0.244 0.245 0.219 17 11.191 0.339 0.234 1.980 1.975 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.246 0.245 0.218 19 11.183 0.333 0.238 1.980 1.975 1.977 1.979 1.972 0.004 0.005 0.006 0.004 0.005 0.239 0.246 0.220 21 11.189 0.335 0.238 1.979 1.975 1.977 1.979 1.973 0.004 0.006 0.006 0.004 0.005 0.246 0.246 0.217 23 11.184 0.334 0.237 1.980 1.975 1.977 1.979 1.972 0.004 0.005 0.006 0.004 0.005 0.239 0.246 0.220 25 11.160 0.303 0.262 1.980 1.973 1.975 1.978 1.974 0.005 0.005 0.006 0.005 0.006 0.235 0.224 0.230 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 0.230 27 11.156 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 0.225 0.230 28 11.155 0.302 0.256 1.980 1.974 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.232 0.225 0.230 29 11.159 0.302 0.262 1.980 1.973 1.974 1.978 1.974 0.005 0.005 0.006 0.005 0.006 0.235 0.223 0.230 30 11.155 0.303 0.256 1.980 1.974 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.232 0.225 0.230 37 11.157 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 39 11.156 0.299 0.257 1.980 1.976 1.975 1.980 1.974 0.004 0.005 0.005 0.004 0.005 0.232 0.231 0.227 41 11.157 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 43 11.158 0.299 0.257 1.980 1.976 1.975 1.980 1.974 0.004 0.005 0.005 0.004 0.005 0.232 0.232 0.227 45 11.157 0.299 0.257 1.980 1.976 1.975 1.980 1.974 0.004 0.005 0.005 0.004 0.005 0.233 0.232 0.226 47 11.156 0.299 0.257 1.980 1.976 1.975 1.980 1.974 0.004 0.005 0.005 0.004 0.005 0.232 0.231 0.227 49 11.158 0.300 0.257 1.980 1.975 1.975 1.980 1.975 0.004 0.005 0.005 0.004 0.006 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 0.006 0.235 0.230 0.226 51 11.158 0.300 0.257 1.980 1.975 1.975 1.980 1.975 0.004 0.005 0.005 0.004 0.006 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 0.006 0.235 0.230 0.226 53 11.157 0.299 0.257 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.235 0.229 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 0.006 0.235 0.230 0.226 61 11.151 0.298 0.257 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.230 0.227 0.230 63 11.151 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 0.298 0.257 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.230 0.227 0.230 71 11.151 0.298 0.257 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.230 0.226 0.230 73 11.190 0.336 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.248 0.245 0.218 74 11.190 0.336 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 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 0.336 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.248 0.245 0.219 77 11.191 0.336 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.248 0.245 0.219 78 11.191 0.336 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.248 0.245 0.219 85 11.205 0.472 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 87 11.204 0.473 0.193 1.981 1.977 1.976 1.984 1.973 0.007 0.005 0.002 0.003 0.008 0.225 0.169 0.229 89 11.205 0.473 0.193 1.981 1.977 1.976 1.984 1.973 0.007 0.005 0.002 0.003 0.008 0.225 0.169 0.229 91 11.205 0.472 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 0.472 0.193 1.981 1.977 1.976 1.984 1.973 0.007 0.005 0.002 0.003 0.008 0.225 0.169 0.229 95 11.205 0.472 0.193 1.981 1.977 1.976 1.984 1.973 0.008 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 6.779 1.863 -0.037 1.714 1.877 1.648 -0.085 -0.142 -0.086 0.007 0.005 0.005 0.005 0.005 8 6.778 1.864 -0.038 1.714 1.878 1.642 -0.084 -0.141 -0.084 0.007 0.005 0.005 0.005 0.005 9 6.731 1.871 -0.041 1.733 1.802 1.614 -0.087 -0.111 -0.076 0.007 0.005 0.005 0.005 0.006 10 6.771 1.868 -0.038 1.721 1.857 1.638 -0.084 -0.136 -0.081 0.007 0.005 0.005 0.005 0.006 11 6.780 1.863 -0.037 1.713 1.877 1.649 -0.085 -0.142 -0.086 0.007 0.005 0.005 0.005 0.005 12 6.778 1.864 -0.038 1.714 1.878 1.642 -0.084 -0.141 -0.084 0.007 0.005 0.005 0.005 0.005 14 6.812 1.865 -0.048 1.742 1.722 1.812 -0.101 -0.102 -0.113 0.009 0.006 0.006 0.009 0.006 16 6.831 1.870 -0.051 1.759 1.722 1.812 -0.106 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 18 6.828 1.868 -0.050 1.755 1.722 1.813 -0.104 -0.100 -0.112 0.009 0.007 0.006 0.009 0.006 20 6.831 1.870 -0.051 1.761 1.723 1.810 -0.106 -0.101 -0.112 0.009 0.007 0.006 0.009 0.007 22 6.810 1.865 -0.048 1.743 1.717 1.812 -0.101 -0.101 -0.113 0.009 0.007 0.006 0.009 0.006 24 6.831 1.870 -0.051 1.761 1.723 1.810 -0.106 -0.101 -0.112 0.009 0.007 0.006 0.009 0.007 31 6.844 1.857 -0.047 1.772 1.780 1.771 -0.107 -0.111 -0.109 0.008 0.007 0.007 0.008 0.006 32 6.844 1.857 -0.047 1.771 1.781 1.773 -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 1.771 -0.107 -0.112 -0.109 0.008 0.007 0.007 0.008 0.006 34 6.845 1.857 -0.047 1.774 1.779 1.772 -0.108 -0.111 -0.109 0.008 0.007 0.007 0.008 0.006 35 6.844 1.857 -0.047 1.772 1.780 1.771 -0.107 -0.111 -0.109 0.008 0.007 0.007 0.008 0.006 36 6.844 1.857 -0.047 1.774 1.779 1.772 -0.108 -0.111 -0.109 0.008 0.007 0.007 0.008 0.006 38 6.844 1.855 -0.045 1.768 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 1.783 -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 1.771 1.783 -0.107 -0.109 -0.110 0.008 0.007 0.007 0.009 0.006 44 6.844 1.855 -0.045 1.770 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 1.771 1.783 -0.106 -0.109 -0.110 0.008 0.007 0.007 0.009 0.006 48 6.844 1.855 -0.045 1.769 1.772 1.783 -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 1.770 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 1.770 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 0.009 0.006 60 6.845 1.855 -0.045 1.771 1.770 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 6.831 1.868 -0.050 1.762 1.722 1.813 -0.107 -0.101 -0.112 0.009 0.007 0.006 0.009 0.007 81 6.834 1.869 -0.051 1.763 1.722 1.815 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 82 6.834 1.869 -0.051 1.763 1.722 1.815 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 83 6.834 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 -0.141 -0.085 0.007 0.005 0.005 0.005 0.005 96 6.777 1.865 -0.037 1.713 1.877 1.642 -0.084 -0.141 -0.085 0.007 0.005 0.005 0.005 0.005 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 97 2.550 1.446 0.031 0.220 0.328 0.206 0.039 0.098 0.031 0.016 0.044 0.013 0.046 0.032 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 862 MB siesta: ============================== Begin CG move = 2 ============================== outcoor: Atomic coordinates (fractional): 0.99218304 0.66455951 0.37493183 1 1 Zn 0.49210416 0.66463133 0.37499415 1 2 Zn 0.99221538 0.33116968 0.37492179 1 3 Zn 0.49154875 0.33078943 0.36937953 1 4 Zn 0.99218430 0.99778286 0.37493290 1 5 Zn 0.49209834 0.99773659 0.37498930 1 6 Zn 0.68103404 0.66441976 0.37514727 2 7 O 0.18100274 0.66451302 0.37513944 2 8 O 0.68090464 0.33124931 0.37530316 2 9 O 0.18105111 0.33123553 0.37517732 2 10 O 0.68104089 0.99803440 0.37514699 2 11 O 0.18099684 0.99794265 0.37513959 2 12 O 0.24049311 0.16442487 0.34404761 1 13 Zn 0.43158820 0.16476403 0.34394981 2 14 O 0.74057438 0.83117856 0.34404124 1 15 Zn 0.93142231 0.83122745 0.34406731 2 16 O 0.24054710 0.83117677 0.34405260 1 17 Zn 0.43146512 0.83122304 0.34405531 2 18 O 0.74070259 0.49823832 0.34398061 1 19 Zn 0.93135187 0.49780540 0.34407768 2 20 O 0.24046662 0.49791684 0.34404547 1 21 Zn 0.43159627 0.49767681 0.34396984 2 22 O 0.74069327 0.16410015 0.34398142 1 23 Zn 0.93135048 0.16466081 0.34407788 2 24 O 0.49130068 0.16447128 0.28118772 1 25 Zn 0.99134548 0.83117058 0.28122173 1 26 Zn 0.49132303 0.83117461 0.28122475 1 27 Zn 0.99134660 0.49785097 0.28120629 1 28 Zn 0.49131071 0.49786201 0.28118000 1 29 Zn 0.99134857 0.16448831 0.28120644 1 30 Zn 0.18145974 0.16458673 0.28121892 2 31 O 0.68145945 0.83122839 0.28121369 2 32 O 0.18145327 0.83122830 0.28120548 2 33 O 0.68145157 0.49782235 0.28125372 2 34 O 0.18146600 0.49787508 0.28122044 2 35 O 0.68145851 0.16463979 0.28125296 2 36 O 0.24108868 0.99781779 0.25005673 1 37 Zn 0.43149586 0.99792205 0.25010725 2 38 O 0.74111491 0.66455007 0.25004809 1 39 Zn 0.93147123 0.66454453 0.25010874 2 40 O 0.24108530 0.66452862 0.25005574 1 41 Zn 0.43149588 0.66453188 0.25011077 2 42 O 0.74112368 0.33116950 0.25003332 1 43 Zn 0.93146587 0.33123210 0.25011238 2 44 O 0.24107896 0.33116852 0.25005066 1 45 Zn 0.43150698 0.33123703 0.25011610 2 46 O 0.74111449 0.99779528 0.25004904 1 47 Zn 0.93147073 0.99791610 0.25010839 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 0.48784518 0.33469260 0.43545225 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 3.5043 D Electric field for dipole correction = -0.000000 -0.000000 -0.001689 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92225.2755 -92225.1611 -92225.1884 0.2974 -3.9880 Dipole moment in unit cell = -0.0000 -0.0000 -10.9650 D Electric field for dipole correction = 0.000000 0.000000 0.005285 Ry/Bohr/e siesta: 2 -92233.6254 -92224.0228 -92224.0564 0.8404 -3.9311 Dipole moment in unit cell = 0.0000 0.0000 2.8335 D Electric field for dipole correction = -0.000000 -0.000000 -0.001366 Ry/Bohr/e siesta: 3 -92225.1913 -92225.1616 -92225.2223 0.2650 -3.8316 Dipole moment in unit cell = 0.0000 0.0000 1.4711 D Electric field for dipole correction = -0.000000 -0.000000 -0.000709 Ry/Bohr/e siesta: 4 -92225.1500 -92225.1428 -92225.1748 0.1866 -3.5395 Dipole moment in unit cell = 0.0000 0.0000 1.6480 D Electric field for dipole correction = -0.000000 -0.000000 -0.000794 Ry/Bohr/e siesta: 5 -92225.1435 -92225.1462 -92225.1688 0.1953 -3.5731 Dipole moment in unit cell = 0.0000 0.0000 1.8749 D Electric field for dipole correction = -0.000000 -0.000000 -0.000904 Ry/Bohr/e siesta: 6 -92225.1389 -92225.1469 -92225.1714 0.1852 -3.6164 Dipole moment in unit cell = 0.0000 0.0000 1.8205 D Electric field for dipole correction = -0.000000 -0.000000 -0.000877 Ry/Bohr/e siesta: 7 -92225.1395 -92225.1118 -92225.1384 0.0155 -3.5861 Dipole moment in unit cell = 0.0000 0.0000 1.7103 D Electric field for dipole correction = -0.000000 -0.000000 -0.000824 Ry/Bohr/e siesta: 8 -92225.1400 -92225.1109 -92225.1367 0.0188 -3.5648 Dipole moment in unit cell = 0.0000 0.0000 1.8293 D Electric field for dipole correction = -0.000000 -0.000000 -0.000882 Ry/Bohr/e siesta: 9 -92225.1361 -92225.1176 -92225.1423 0.0071 -3.5907 Dipole moment in unit cell = 0.0000 0.0000 1.8150 D Electric field for dipole correction = -0.000000 -0.000000 -0.000875 Ry/Bohr/e siesta: 10 -92225.1362 -92225.1184 -92225.1436 0.0076 -3.5884 Dipole moment in unit cell = 0.0000 0.0000 1.8043 D Electric field for dipole correction = -0.000000 -0.000000 -0.000870 Ry/Bohr/e siesta: 11 -92225.1358 -92225.1239 -92225.1488 0.0057 -3.5865 Dipole moment in unit cell = 0.0000 0.0000 1.7932 D Electric field for dipole correction = -0.000000 -0.000000 -0.000864 Ry/Bohr/e siesta: 12 -92225.1359 -92225.1238 -92225.1488 0.0042 -3.5843 Dipole moment in unit cell = 0.0000 0.0000 1.7987 D Electric field for dipole correction = -0.000000 -0.000000 -0.000867 Ry/Bohr/e siesta: 13 -92225.1356 -92225.1278 -92225.1527 0.0043 -3.5858 Dipole moment in unit cell = 0.0000 0.0000 1.7798 D Electric field for dipole correction = -0.000000 -0.000000 -0.000858 Ry/Bohr/e siesta: 14 -92225.1358 -92225.1286 -92225.1537 0.0018 -3.5822 Dipole moment in unit cell = 0.0000 0.0000 1.7832 D Electric field for dipole correction = -0.000000 -0.000000 -0.000859 Ry/Bohr/e siesta: 15 -92225.1358 -92225.1323 -92225.1573 0.0006 -3.5822 Dipole moment in unit cell = 0.0000 0.0000 1.7825 D Electric field for dipole correction = -0.000000 -0.000000 -0.000859 Ry/Bohr/e siesta: 16 -92225.1359 -92225.1325 -92225.1574 0.0006 -3.5820 Dipole moment in unit cell = 0.0000 0.0000 1.7768 D Electric field for dipole correction = -0.000000 -0.000000 -0.000856 Ry/Bohr/e siesta: 17 -92225.1359 -92225.1340 -92225.1589 0.0001 -3.5817 Dipole moment in unit cell = 0.0000 0.0000 1.7753 D Electric field for dipole correction = -0.000000 -0.000000 -0.000856 Ry/Bohr/e siesta: E_KS(eV) = -92225.1344 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 8.037930 -9.134256 1.239051 ---------------------------------------- Max 6.250703 Res 0.661388 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 6.250703 constrained Stress-tensor-Voigt (kbar): -26.48 -39.74 -41.15 -0.18 -0.35 -0.13 (Free)E + p*V (eV/cell) -92157.2529 Target enthalpy (eV/cell) -92225.1593 mulliken: Mulliken Atomic and Orbital Populations: Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 1 11.219 0.486 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.226 0.172 0.230 2 11.241 0.497 0.194 1.981 1.975 1.975 1.984 1.972 0.008 0.005 0.002 0.004 0.009 0.228 0.181 0.230 3 11.223 0.489 0.192 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.227 0.171 0.230 4 11.367 0.140 0.523 1.970 1.939 1.939 1.958 1.964 0.016 0.007 0.004 0.008 0.016 0.262 0.353 0.267 5 11.220 0.486 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.226 0.172 0.230 6 11.241 0.499 0.193 1.981 1.975 1.975 1.984 1.972 0.008 0.005 0.002 0.003 0.009 0.228 0.179 0.230 13 11.192 0.339 0.237 1.979 1.975 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.246 0.246 0.217 15 11.188 0.339 0.233 1.980 1.975 1.977 1.980 1.972 0.004 0.005 0.006 0.004 0.005 0.243 0.245 0.219 17 11.191 0.340 0.233 1.980 1.975 1.977 1.980 1.973 0.004 0.005 0.006 0.004 0.005 0.246 0.245 0.218 19 11.188 0.337 0.237 1.980 1.975 1.977 1.979 1.972 0.004 0.005 0.006 0.004 0.005 0.240 0.246 0.221 21 11.193 0.338 0.237 1.979 1.975 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.246 0.247 0.217 23 11.188 0.338 0.236 1.980 1.975 1.977 1.979 1.972 0.004 0.005 0.006 0.004 0.005 0.240 0.246 0.221 25 11.162 0.300 0.265 1.980 1.973 1.975 1.978 1.974 0.005 0.005 0.006 0.005 0.006 0.236 0.224 0.231 26 11.155 0.303 0.256 1.980 1.974 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.232 0.225 0.230 27 11.156 0.304 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 0.230 28 11.156 0.304 0.256 1.980 1.974 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.232 0.225 0.230 29 11.162 0.300 0.265 1.980 1.973 1.975 1.978 1.974 0.005 0.005 0.006 0.005 0.006 0.236 0.224 0.231 30 11.156 0.304 0.256 1.980 1.974 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.232 0.225 0.230 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 0.299 0.257 1.980 1.976 1.975 1.980 1.974 0.004 0.005 0.005 0.004 0.005 0.232 0.231 0.227 41 11.157 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 43 11.158 0.300 0.257 1.980 1.976 1.975 1.980 1.974 0.004 0.005 0.005 0.004 0.005 0.232 0.232 0.227 45 11.157 0.300 0.256 1.980 1.976 1.975 1.980 1.974 0.004 0.005 0.005 0.004 0.005 0.233 0.232 0.226 47 11.156 0.299 0.257 1.980 1.976 1.975 1.980 1.974 0.004 0.005 0.005 0.004 0.005 0.232 0.231 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 0.006 0.235 0.230 0.226 50 11.158 0.300 0.257 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.235 0.230 0.226 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 0.006 0.235 0.230 0.226 52 11.158 0.300 0.257 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.235 0.230 0.226 53 11.157 0.299 0.257 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.236 0.229 0.226 54 11.158 0.300 0.257 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.235 0.230 0.226 61 11.151 0.298 0.257 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.230 0.227 0.230 63 11.151 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 0.298 0.257 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.230 0.227 0.230 71 11.151 0.298 0.257 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.230 0.226 0.230 73 11.190 0.336 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.248 0.245 0.218 74 11.190 0.336 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 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 0.336 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.248 0.245 0.219 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 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.248 0.245 0.219 85 11.205 0.473 0.193 1.981 1.977 1.976 1.984 1.973 0.007 0.005 0.002 0.003 0.008 0.225 0.169 0.229 87 11.205 0.473 0.193 1.981 1.977 1.976 1.984 1.973 0.007 0.005 0.002 0.003 0.008 0.225 0.169 0.229 89 11.205 0.473 0.193 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.225 0.169 0.229 91 11.205 0.472 0.193 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.225 0.169 0.229 93 11.205 0.473 0.193 1.981 1.977 1.976 1.984 1.973 0.007 0.005 0.002 0.003 0.008 0.225 0.169 0.229 95 11.205 0.473 0.193 1.981 1.977 1.976 1.984 1.973 0.007 0.005 0.002 0.003 0.008 0.225 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.781 1.863 -0.037 1.715 1.877 1.649 -0.085 -0.142 -0.085 0.007 0.005 0.005 0.005 0.005 8 6.781 1.864 -0.038 1.714 1.878 1.645 -0.085 -0.141 -0.084 0.007 0.005 0.005 0.005 0.005 9 6.734 1.873 -0.041 1.731 1.798 1.622 -0.086 -0.112 -0.078 0.007 0.005 0.005 0.005 0.006 10 6.775 1.867 -0.038 1.720 1.860 1.643 -0.085 -0.137 -0.082 0.007 0.005 0.005 0.005 0.006 11 6.781 1.863 -0.037 1.714 1.877 1.650 -0.085 -0.142 -0.085 0.007 0.005 0.005 0.005 0.005 12 6.781 1.864 -0.038 1.714 1.878 1.645 -0.085 -0.141 -0.084 0.007 0.005 0.005 0.005 0.005 14 6.822 1.865 -0.050 1.742 1.732 1.815 -0.100 -0.104 -0.115 0.009 0.007 0.006 0.009 0.006 16 6.830 1.870 -0.051 1.759 1.723 1.811 -0.105 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 18 6.827 1.868 -0.050 1.754 1.721 1.813 -0.104 -0.100 -0.113 0.009 0.007 0.006 0.009 0.006 20 6.830 1.870 -0.051 1.760 1.723 1.809 -0.106 -0.101 -0.112 0.009 0.007 0.006 0.009 0.007 22 6.820 1.865 -0.049 1.742 1.728 1.815 -0.100 -0.104 -0.115 0.009 0.007 0.006 0.009 0.006 24 6.830 1.870 -0.051 1.759 1.723 1.809 -0.106 -0.101 -0.112 0.009 0.007 0.006 0.009 0.007 31 6.843 1.857 -0.047 1.772 1.780 1.770 -0.107 -0.111 -0.109 0.008 0.007 0.007 0.008 0.006 32 6.844 1.857 -0.047 1.771 1.781 1.772 -0.107 -0.112 -0.109 0.008 0.007 0.007 0.008 0.006 33 6.844 1.857 -0.047 1.771 1.782 1.771 -0.106 -0.112 -0.109 0.008 0.007 0.007 0.008 0.006 34 6.844 1.857 -0.047 1.774 1.779 1.771 -0.108 -0.111 -0.109 0.008 0.007 0.007 0.008 0.006 35 6.843 1.857 -0.047 1.772 1.780 1.770 -0.107 -0.111 -0.109 0.008 0.007 0.007 0.008 0.006 36 6.844 1.857 -0.047 1.774 1.779 1.771 -0.108 -0.111 -0.109 0.008 0.007 0.007 0.008 0.006 38 6.844 1.855 -0.045 1.768 1.771 1.783 -0.106 -0.109 -0.110 0.008 0.007 0.007 0.009 0.006 40 6.845 1.855 -0.045 1.769 1.772 1.783 -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 1.771 1.783 -0.106 -0.109 -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 6.843 1.854 -0.045 1.768 1.771 1.784 -0.106 -0.109 -0.110 0.009 0.007 0.007 0.009 0.006 48 6.844 1.855 -0.045 1.769 1.772 1.783 -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 1.770 1.783 -0.108 -0.108 -0.110 0.009 0.007 0.007 0.009 0.006 57 6.845 1.855 -0.045 1.771 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 1.783 -0.108 -0.108 -0.110 0.009 0.007 0.007 0.009 0.006 59 6.845 1.855 -0.045 1.772 1.770 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 1.770 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 1.769 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 1.770 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 6.831 1.868 -0.050 1.762 1.722 1.813 -0.107 -0.101 -0.112 0.009 0.007 0.006 0.009 0.007 81 6.834 1.869 -0.051 1.763 1.722 1.815 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 82 6.834 1.869 -0.051 1.763 1.722 1.815 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 83 6.834 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 -0.141 -0.085 0.007 0.005 0.005 0.005 0.005 96 6.777 1.865 -0.037 1.713 1.877 1.642 -0.084 -0.141 -0.085 0.007 0.005 0.005 0.005 0.005 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 97 2.713 1.645 0.018 0.180 0.393 0.196 0.021 0.108 0.015 0.012 0.039 0.015 0.044 0.027 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 864 MB siesta: ============================== Begin CG move = 3 ============================== outcoor: Atomic coordinates (fractional): 0.99281923 0.66452742 0.37485997 1 1 Zn 0.49269401 0.66464144 0.37495889 1 2 Zn 0.99287056 0.33110441 0.37484402 1 3 Zn 0.49181235 0.33050080 0.36604619 1 4 Zn 0.99282123 0.99768618 0.37486167 1 5 Zn 0.49268478 0.99761272 0.37495119 1 6 Zn 0.68081614 0.66430559 0.37520637 2 7 O 0.18076644 0.66445363 0.37519394 2 8 O 0.68061072 0.33123082 0.37545383 2 9 O 0.18084324 0.33120894 0.37525407 2 10 O 0.68082700 0.99808546 0.37520591 2 11 O 0.18075708 0.99793983 0.37519417 2 12 O 0.24013663 0.16431369 0.34419215 1 13 Zn 0.43170169 0.16485209 0.34403691 2 14 O 0.74026562 0.83111852 0.34418205 1 15 Zn 0.93143835 0.83119611 0.34422343 2 16 O 0.24022233 0.83111567 0.34420009 1 17 Zn 0.43150632 0.83118912 0.34420438 2 18 O 0.74046914 0.49840917 0.34408580 1 19 Zn 0.93132653 0.49772195 0.34423990 2 20 O 0.24009456 0.49789885 0.34418877 1 21 Zn 0.43171450 0.49751783 0.34406870 2 22 O 0.74045435 0.16379824 0.34408709 1 23 Zn 0.93132433 0.16468824 0.34424022 2 24 O 0.49141856 0.16438737 0.28112617 1 25 Zn 0.99148967 0.83110584 0.28118015 1 26 Zn 0.49145404 0.83111224 0.28118496 1 27 Zn 0.99149145 0.49779429 0.28115565 1 28 Zn 0.49143449 0.49781182 0.28111392 1 29 Zn 0.99149458 0.16441441 0.28115589 1 30 Zn 0.18149190 0.16457063 0.28118010 2 31 O 0.68149143 0.83119762 0.28117180 2 32 O 0.18148162 0.83119747 0.28115877 2 33 O 0.68147893 0.49774887 0.28123535 2 34 O 0.18150184 0.49783256 0.28118252 2 35 O 0.68148994 0.16465486 0.28123414 2 36 O 0.24108203 0.99774162 0.25006664 1 37 Zn 0.43155511 0.99790713 0.25014683 2 38 O 0.74112366 0.66451245 0.25005292 1 39 Zn 0.93151601 0.66450365 0.25014920 2 40 O 0.24107667 0.66447839 0.25006507 1 41 Zn 0.43155514 0.66448357 0.25015242 2 42 O 0.74113758 0.33110413 0.25002948 1 43 Zn 0.93150750 0.33120350 0.25015498 2 44 O 0.24106660 0.33110257 0.25005700 1 45 Zn 0.43157275 0.33121132 0.25016089 2 46 O 0.74112300 0.99770590 0.25005443 1 47 Zn 0.93151522 0.99789768 0.25014865 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 0.48794446 0.33490974 0.43871974 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 3.3644 D Electric field for dipole correction = -0.000000 -0.000000 -0.001622 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92226.1223 -92226.1275 -92226.1524 0.1825 -3.8882 Dipole moment in unit cell = -0.0000 -0.0000 -9.3075 D Electric field for dipole correction = 0.000000 0.000000 0.004486 Ry/Bohr/e siesta: 2 -92232.0986 -92225.2102 -92225.2446 0.6148 -3.9236 Dipole moment in unit cell = 0.0000 0.0000 2.8265 D Electric field for dipole correction = -0.000000 -0.000000 -0.001362 Ry/Bohr/e siesta: 3 -92226.0680 -92226.1243 -92226.1793 0.1640 -3.7677 Dipole moment in unit cell = 0.0000 0.0000 1.9337 D Electric field for dipole correction = -0.000000 -0.000000 -0.000932 Ry/Bohr/e siesta: 4 -92226.0332 -92226.1101 -92226.1422 0.1307 -3.5792 Dipole moment in unit cell = 0.0000 0.0000 1.9880 D Electric field for dipole correction = -0.000000 -0.000000 -0.000958 Ry/Bohr/e siesta: 5 -92226.0329 -92226.1106 -92226.1357 0.1315 -3.5897 Dipole moment in unit cell = 0.0000 0.0000 1.9157 D Electric field for dipole correction = -0.000000 -0.000000 -0.000923 Ry/Bohr/e siesta: 6 -92226.0323 -92226.0503 -92226.0759 0.0358 -3.5558 Dipole moment in unit cell = 0.0000 0.0000 1.7677 D Electric field for dipole correction = -0.000000 -0.000000 -0.000852 Ry/Bohr/e siesta: 7 -92226.0345 -92226.0414 -92226.0670 0.0223 -3.5251 Dipole moment in unit cell = 0.0000 0.0000 1.9291 D Electric field for dipole correction = -0.000000 -0.000000 -0.000930 Ry/Bohr/e siesta: 8 -92226.0302 -92226.0384 -92226.0625 0.0204 -3.5541 Dipole moment in unit cell = 0.0000 0.0000 1.9372 D Electric field for dipole correction = -0.000000 -0.000000 -0.000934 Ry/Bohr/e siesta: 9 -92226.0288 -92226.0322 -92226.0570 0.0076 -3.5539 Dipole moment in unit cell = 0.0000 0.0000 1.9475 D Electric field for dipole correction = -0.000000 -0.000000 -0.000939 Ry/Bohr/e siesta: 10 -92226.0281 -92226.0314 -92226.0549 0.0073 -3.5599 Dipole moment in unit cell = 0.0000 0.0000 1.8691 D Electric field for dipole correction = -0.000000 -0.000000 -0.000901 Ry/Bohr/e siesta: 11 -92226.0285 -92226.0292 -92226.0531 0.0041 -3.5504 Dipole moment in unit cell = 0.0000 0.0000 1.8632 D Electric field for dipole correction = -0.000000 -0.000000 -0.000898 Ry/Bohr/e siesta: 12 -92226.0285 -92226.0285 -92226.0521 0.0024 -3.5483 Dipole moment in unit cell = 0.0000 0.0000 1.8825 D Electric field for dipole correction = -0.000000 -0.000000 -0.000907 Ry/Bohr/e siesta: 13 -92226.0282 -92226.0279 -92226.0515 0.0010 -3.5494 Dipole moment in unit cell = 0.0000 0.0000 1.8803 D Electric field for dipole correction = -0.000000 -0.000000 -0.000906 Ry/Bohr/e siesta: 14 -92226.0283 -92226.0280 -92226.0518 0.0008 -3.5494 Dipole moment in unit cell = 0.0000 0.0000 1.8795 D Electric field for dipole correction = -0.000000 -0.000000 -0.000906 Ry/Bohr/e siesta: 15 -92226.0283 -92226.0280 -92226.0517 0.0004 -3.5490 Dipole moment in unit cell = 0.0000 0.0000 1.8804 D Electric field for dipole correction = -0.000000 -0.000000 -0.000906 Ry/Bohr/e siesta: E_KS(eV) = -92226.0281 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 7.947944 -9.147407 1.280959 ---------------------------------------- Max 2.735882 Res 0.492180 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 2.735882 constrained Stress-tensor-Voigt (kbar): -27.11 -41.03 -37.53 -0.22 -0.31 -0.33 (Free)E + p*V (eV/cell) -92159.2159 Target enthalpy (eV/cell) -92226.0518 mulliken: Mulliken Atomic and Orbital Populations: Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 1 11.219 0.483 0.192 1.981 1.977 1.975 1.984 1.972 0.007 0.004 0.002 0.003 0.008 0.227 0.173 0.230 2 11.245 0.498 0.194 1.981 1.975 1.975 1.983 1.972 0.008 0.005 0.002 0.003 0.009 0.229 0.182 0.230 3 11.221 0.486 0.193 1.981 1.977 1.975 1.983 1.972 0.007 0.004 0.002 0.003 0.008 0.228 0.171 0.230 4 11.243 0.085 0.510 1.970 1.951 1.931 1.965 1.964 0.014 0.007 0.007 0.007 0.014 0.252 0.304 0.260 5 11.219 0.484 0.192 1.981 1.977 1.975 1.984 1.972 0.007 0.004 0.002 0.003 0.008 0.227 0.173 0.230 6 11.244 0.500 0.193 1.981 1.976 1.975 1.984 1.972 0.008 0.004 0.002 0.003 0.008 0.228 0.181 0.230 13 11.195 0.341 0.236 1.979 1.975 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.246 0.247 0.216 15 11.189 0.341 0.233 1.980 1.975 1.977 1.980 1.972 0.004 0.005 0.006 0.004 0.005 0.243 0.244 0.220 17 11.192 0.342 0.233 1.980 1.975 1.977 1.980 1.973 0.004 0.005 0.006 0.004 0.005 0.246 0.245 0.218 19 11.192 0.340 0.236 1.980 1.975 1.977 1.980 1.972 0.004 0.005 0.006 0.004 0.005 0.240 0.246 0.222 21 11.195 0.341 0.236 1.979 1.975 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.247 0.247 0.216 23 11.192 0.341 0.236 1.980 1.974 1.977 1.980 1.972 0.004 0.005 0.006 0.004 0.005 0.240 0.246 0.223 25 11.165 0.296 0.268 1.980 1.973 1.975 1.978 1.974 0.005 0.005 0.006 0.005 0.006 0.239 0.224 0.232 26 11.156 0.304 0.256 1.980 1.974 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.232 0.226 0.230 27 11.158 0.305 0.256 1.980 1.974 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.232 0.225 0.230 28 11.157 0.305 0.255 1.980 1.974 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.232 0.225 0.230 29 11.164 0.296 0.268 1.980 1.973 1.975 1.978 1.974 0.005 0.005 0.006 0.005 0.006 0.239 0.224 0.232 30 11.157 0.305 0.255 1.980 1.974 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.232 0.225 0.230 37 11.156 0.300 0.257 1.980 1.975 1.975 1.980 1.974 0.004 0.005 0.005 0.004 0.005 0.233 0.231 0.226 39 11.156 0.300 0.256 1.980 1.976 1.975 1.980 1.974 0.004 0.005 0.005 0.004 0.005 0.232 0.231 0.227 41 11.156 0.300 0.257 1.980 1.975 1.975 1.980 1.974 0.004 0.005 0.005 0.004 0.005 0.233 0.231 0.226 43 11.158 0.301 0.256 1.980 1.976 1.975 1.980 1.974 0.004 0.005 0.005 0.004 0.005 0.232 0.232 0.227 45 11.158 0.302 0.256 1.980 1.976 1.975 1.980 1.975 0.004 0.005 0.005 0.004 0.005 0.233 0.232 0.226 47 11.156 0.300 0.256 1.980 1.976 1.975 1.980 1.974 0.004 0.005 0.005 0.004 0.005 0.232 0.231 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 0.006 0.235 0.230 0.226 50 11.158 0.300 0.257 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.235 0.230 0.226 51 11.159 0.301 0.257 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.235 0.230 0.226 52 11.158 0.300 0.257 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.235 0.230 0.226 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 0.006 0.236 0.229 0.226 54 11.158 0.300 0.257 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.235 0.230 0.226 61 11.151 0.299 0.257 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.230 0.227 0.230 63 11.151 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 0.226 0.230 73 11.191 0.336 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.248 0.245 0.218 74 11.190 0.337 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.248 0.245 0.218 75 11.191 0.337 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.248 0.245 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 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.248 0.245 0.219 85 11.205 0.473 0.193 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.225 0.169 0.229 87 11.205 0.473 0.193 1.981 1.977 1.976 1.984 1.973 0.007 0.005 0.002 0.003 0.008 0.225 0.169 0.229 89 11.205 0.473 0.193 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.225 0.169 0.229 91 11.205 0.472 0.193 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.225 0.169 0.229 93 11.205 0.473 0.193 1.981 1.977 1.976 1.984 1.973 0.007 0.005 0.002 0.003 0.008 0.225 0.169 0.229 95 11.205 0.473 0.193 1.981 1.977 1.976 1.984 1.973 0.007 0.005 0.002 0.003 0.008 0.225 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.783 1.863 -0.038 1.715 1.876 1.651 -0.086 -0.142 -0.085 0.007 0.005 0.005 0.005 0.005 8 6.783 1.864 -0.038 1.714 1.879 1.647 -0.085 -0.141 -0.085 0.007 0.005 0.005 0.005 0.005 9 6.735 1.876 -0.041 1.729 1.792 1.629 -0.086 -0.112 -0.079 0.007 0.005 0.005 0.005 0.006 10 6.779 1.867 -0.039 1.719 1.863 1.647 -0.085 -0.138 -0.083 0.007 0.005 0.005 0.005 0.006 11 6.783 1.863 -0.038 1.715 1.877 1.651 -0.085 -0.142 -0.085 0.007 0.005 0.005 0.005 0.005 12 6.783 1.864 -0.038 1.714 1.879 1.647 -0.085 -0.141 -0.084 0.007 0.005 0.005 0.005 0.005 14 6.831 1.866 -0.051 1.738 1.741 1.818 -0.098 -0.106 -0.116 0.009 0.007 0.006 0.009 0.007 16 6.829 1.870 -0.051 1.757 1.723 1.810 -0.105 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 18 6.826 1.869 -0.050 1.752 1.721 1.812 -0.104 -0.100 -0.113 0.009 0.007 0.006 0.009 0.006 20 6.828 1.870 -0.051 1.759 1.723 1.809 -0.105 -0.101 -0.112 0.009 0.007 0.006 0.009 0.007 22 6.827 1.866 -0.051 1.738 1.737 1.817 -0.098 -0.105 -0.116 0.009 0.007 0.006 0.009 0.007 24 6.828 1.870 -0.051 1.758 1.724 1.809 -0.105 -0.101 -0.112 0.009 0.007 0.006 0.009 0.007 31 6.843 1.858 -0.047 1.771 1.780 1.770 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.008 0.006 32 6.844 1.857 -0.047 1.770 1.781 1.772 -0.107 -0.112 -0.109 0.008 0.007 0.007 0.008 0.006 33 6.844 1.857 -0.047 1.770 1.782 1.771 -0.106 -0.112 -0.109 0.008 0.007 0.007 0.008 0.006 34 6.844 1.857 -0.047 1.774 1.780 1.770 -0.108 -0.111 -0.108 0.008 0.007 0.007 0.008 0.006 35 6.843 1.858 -0.047 1.772 1.780 1.770 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.008 0.006 36 6.843 1.857 -0.047 1.774 1.780 1.770 -0.108 -0.111 -0.109 0.008 0.007 0.007 0.008 0.006 38 6.844 1.855 -0.045 1.767 1.772 1.784 -0.106 -0.109 -0.110 0.008 0.007 0.007 0.009 0.006 40 6.845 1.855 -0.045 1.769 1.772 1.783 -0.107 -0.109 -0.110 0.008 0.007 0.007 0.009 0.006 42 6.844 1.855 -0.045 1.767 1.772 1.784 -0.106 -0.109 -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 6.843 1.854 -0.045 1.767 1.770 1.784 -0.106 -0.109 -0.110 0.009 0.007 0.007 0.009 0.006 48 6.845 1.855 -0.045 1.769 1.772 1.783 -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 1.770 1.783 -0.108 -0.108 -0.110 0.009 0.007 0.007 0.009 0.006 57 6.845 1.855 -0.045 1.771 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 1.783 -0.108 -0.108 -0.110 0.009 0.007 0.007 0.009 0.006 59 6.845 1.855 -0.045 1.772 1.770 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 1.770 1.783 -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 1.769 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 1.815 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.868 -0.050 1.762 1.721 1.813 -0.107 -0.101 -0.112 0.009 0.007 0.006 0.009 0.007 81 6.834 1.869 -0.051 1.763 1.722 1.815 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 82 6.834 1.869 -0.051 1.763 1.722 1.815 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 83 6.834 1.869 -0.051 1.763 1.722 1.815 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 84 6.837 1.869 -0.051 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 -0.141 -0.085 0.007 0.005 0.005 0.005 0.005 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 97 2.783 1.763 0.010 0.170 0.424 0.183 0.011 0.093 0.004 0.010 0.032 0.020 0.040 0.023 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 866 MB siesta: ============================== Begin CG move = 4 ============================== outcoor: Atomic coordinates (fractional): 0.99345542 0.66449534 0.37478811 1 1 Zn 0.49328386 0.66465155 0.37492364 1 2 Zn 0.99352574 0.33103915 0.37476626 1 3 Zn 0.49207594 0.33021217 0.36271286 1 4 Zn 0.99345816 0.99758949 0.37479044 1 5 Zn 0.49327121 0.99748886 0.37491308 1 6 Zn 0.68059823 0.66419142 0.37526546 2 7 O 0.18053015 0.66439424 0.37524843 2 8 O 0.68031680 0.33121233 0.37560450 2 9 O 0.18063536 0.33118236 0.37533082 2 10 O 0.68061312 0.99813653 0.37526484 2 11 O 0.18051733 0.99793701 0.37524875 2 12 O 0.23978014 0.16420252 0.34433670 1 13 Zn 0.43181517 0.16494015 0.34412402 2 14 O 0.73995687 0.83105847 0.34432286 1 15 Zn 0.93145439 0.83116478 0.34437955 2 16 O 0.23989755 0.83105457 0.34434757 1 17 Zn 0.43154751 0.83115520 0.34435346 2 18 O 0.74023570 0.49858003 0.34419099 1 19 Zn 0.93130120 0.49763850 0.34440212 2 20 O 0.23972251 0.49788087 0.34433206 1 21 Zn 0.43183274 0.49735885 0.34416757 2 22 O 0.74021543 0.16349633 0.34419276 1 23 Zn 0.93129818 0.16471566 0.34440255 2 24 O 0.49153644 0.16430346 0.28106462 1 25 Zn 0.99163387 0.83104110 0.28113858 1 26 Zn 0.49158505 0.83104987 0.28114516 1 27 Zn 0.99163630 0.49773762 0.28110500 1 28 Zn 0.49155826 0.49776163 0.28104783 1 29 Zn 0.99164059 0.16434051 0.28110534 1 30 Zn 0.18152406 0.16455454 0.28114129 2 31 O 0.68152342 0.83116684 0.28112992 2 32 O 0.18150997 0.83116664 0.28111206 2 33 O 0.68150628 0.49767539 0.28121697 2 34 O 0.18153767 0.49779005 0.28114460 2 35 O 0.68152137 0.16466994 0.28121532 2 36 O 0.24107538 0.99766545 0.25007655 1 37 Zn 0.43161436 0.99789221 0.25018642 2 38 O 0.74113242 0.66447483 0.25005775 1 39 Zn 0.93156079 0.66446276 0.25018965 2 40 O 0.24106804 0.66442817 0.25007439 1 41 Zn 0.43161439 0.66443526 0.25019407 2 42 O 0.74115149 0.33103876 0.25002564 1 43 Zn 0.93154914 0.33117490 0.25019758 2 44 O 0.24105424 0.33103663 0.25006334 1 45 Zn 0.43163853 0.33118562 0.25020568 2 46 O 0.74113151 0.99761651 0.25005982 1 47 Zn 0.93155970 0.99787926 0.25018890 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 0.48804374 0.33512688 0.44198724 3 97 Al superc: Internal auxiliary supercell: 3 x 3 x 1 = 9 superc: Number of atoms, orbitals, and projectors: 873 12213 13968 outcell: Unit cell vectors (Ang): 10.400000 0.000000 0.000000 -0.000000 9.744000 0.000000 -0.000000 -0.000000 30.000000 outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 3040.1280 New_DM. Step: 5 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 0.0000 3.3223 D Electric field for dipole correction = -0.000000 -0.000000 -0.001601 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92226.4323 -92226.4999 -92226.5236 0.0960 -3.7869 Dipole moment in unit cell = -0.0000 -0.0000 -8.0121 D Electric field for dipole correction = 0.000000 0.000000 0.003862 Ry/Bohr/e siesta: 2 -92230.9891 -92225.7520 -92225.7876 0.2931 -3.9273 Dipole moment in unit cell = 0.0000 0.0000 2.6668 D Electric field for dipole correction = -0.000000 -0.000000 -0.001285 Ry/Bohr/e siesta: 3 -92226.3854 -92226.4945 -92226.5348 0.0827 -3.6531 Dipole moment in unit cell = 0.0000 0.0000 2.0066 D Electric field for dipole correction = -0.000000 -0.000000 -0.000967 Ry/Bohr/e siesta: 4 -92226.3717 -92226.4830 -92226.5133 0.0689 -3.5271 Dipole moment in unit cell = 0.0000 0.0000 2.0890 D Electric field for dipole correction = -0.000000 -0.000000 -0.001007 Ry/Bohr/e siesta: 5 -92226.3707 -92226.4829 -92226.5069 0.0695 -3.5412 Dipole moment in unit cell = 0.0000 0.0000 2.0779 D Electric field for dipole correction = -0.000000 -0.000000 -0.001001 Ry/Bohr/e siesta: 6 -92226.3703 -92226.3905 -92226.4154 0.0312 -3.5020 Dipole moment in unit cell = 0.0000 0.0000 2.1081 D Electric field for dipole correction = -0.000000 -0.000000 -0.001016 Ry/Bohr/e siesta: 7 -92226.3698 -92226.3898 -92226.4160 0.0327 -3.5074 Dipole moment in unit cell = 0.0000 0.0000 2.0087 D Electric field for dipole correction = -0.000000 -0.000000 -0.000968 Ry/Bohr/e siesta: 8 -92226.3667 -92226.3686 -92226.3951 0.0163 -3.5062 Dipole moment in unit cell = 0.0000 0.0000 2.0066 D Electric field for dipole correction = -0.000000 -0.000000 -0.000967 Ry/Bohr/e siesta: 9 -92226.3666 -92226.3685 -92226.3913 0.0152 -3.5052 Dipole moment in unit cell = 0.0000 0.0000 2.0277 D Electric field for dipole correction = -0.000000 -0.000000 -0.000977 Ry/Bohr/e siesta: 10 -92226.3647 -92226.3645 -92226.3874 0.0032 -3.5108 Dipole moment in unit cell = 0.0000 0.0000 2.0139 D Electric field for dipole correction = -0.000000 -0.000000 -0.000971 Ry/Bohr/e siesta: 11 -92226.3651 -92226.3638 -92226.3875 0.0047 -3.5092 Dipole moment in unit cell = 0.0000 0.0000 2.0107 D Electric field for dipole correction = -0.000000 -0.000000 -0.000969 Ry/Bohr/e siesta: 12 -92226.3648 -92226.3640 -92226.3874 0.0015 -3.5086 Dipole moment in unit cell = 0.0000 0.0000 2.0070 D Electric field for dipole correction = -0.000000 -0.000000 -0.000967 Ry/Bohr/e siesta: 13 -92226.3649 -92226.3641 -92226.3877 0.0017 -3.5080 Dipole moment in unit cell = 0.0000 0.0000 2.0217 D Electric field for dipole correction = -0.000000 -0.000000 -0.000974 Ry/Bohr/e siesta: 14 -92226.3647 -92226.3642 -92226.3877 0.0007 -3.5092 Dipole moment in unit cell = 0.0000 0.0000 2.0206 D Electric field for dipole correction = -0.000000 -0.000000 -0.000974 Ry/Bohr/e siesta: 15 -92226.3647 -92226.3642 -92226.3879 0.0007 -3.5090 Dipole moment in unit cell = 0.0000 0.0000 2.0163 D Electric field for dipole correction = -0.000000 -0.000000 -0.000972 Ry/Bohr/e siesta: 16 -92226.3647 -92226.3645 -92226.3881 0.0003 -3.5087 Dipole moment in unit cell = 0.0000 0.0000 2.0172 D Electric field for dipole correction = -0.000000 -0.000000 -0.000972 Ry/Bohr/e siesta: E_KS(eV) = -92226.3645 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 7.695257 -9.142179 1.253092 ---------------------------------------- Max 2.051518 Res 0.474382 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 2.051518 constrained Stress-tensor-Voigt (kbar): -27.72 -42.34 -35.19 -0.28 -0.29 -0.41 (Free)E + p*V (eV/cell) -92159.8183 Target enthalpy (eV/cell) -92226.3881 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 11.218 0.481 0.193 1.981 1.977 1.975 1.984 1.972 0.007 0.004 0.002 0.003 0.008 0.227 0.173 0.230 2 11.248 0.502 0.193 1.980 1.976 1.975 1.983 1.971 0.008 0.004 0.002 0.003 0.008 0.228 0.184 0.230 3 11.219 0.482 0.195 1.981 1.977 1.975 1.983 1.972 0.007 0.004 0.002 0.003 0.008 0.228 0.172 0.230 4 11.196 0.090 0.488 1.970 1.962 1.932 1.970 1.963 0.012 0.007 0.006 0.006 0.013 0.245 0.276 0.256 5 11.218 0.481 0.193 1.981 1.977 1.975 1.984 1.972 0.007 0.004 0.002 0.003 0.008 0.227 0.173 0.230 6 11.247 0.503 0.192 1.981 1.976 1.975 1.984 1.972 0.008 0.004 0.002 0.003 0.008 0.228 0.183 0.229 13 11.197 0.343 0.235 1.979 1.975 1.977 1.979 1.974 0.004 0.005 0.006 0.004 0.005 0.247 0.247 0.216 15 11.190 0.343 0.232 1.981 1.975 1.977 1.980 1.972 0.004 0.005 0.006 0.004 0.005 0.243 0.244 0.220 17 11.192 0.343 0.232 1.980 1.975 1.977 1.980 1.973 0.004 0.005 0.006 0.004 0.005 0.245 0.245 0.218 19 11.195 0.343 0.235 1.980 1.974 1.977 1.980 1.972 0.004 0.005 0.006 0.004 0.005 0.240 0.245 0.223 21 11.197 0.343 0.235 1.979 1.975 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.247 0.247 0.216 23 11.195 0.343 0.235 1.980 1.974 1.977 1.980 1.972 0.004 0.005 0.006 0.004 0.005 0.240 0.245 0.224 25 11.167 0.291 0.272 1.980 1.973 1.975 1.979 1.974 0.005 0.004 0.005 0.005 0.006 0.241 0.224 0.233 26 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 0.226 0.230 27 11.159 0.307 0.256 1.980 1.974 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.232 0.225 0.230 28 11.158 0.307 0.255 1.980 1.974 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.232 0.226 0.230 29 11.167 0.292 0.272 1.980 1.973 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.241 0.224 0.233 30 11.158 0.307 0.255 1.980 1.974 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.232 0.226 0.230 37 11.156 0.300 0.257 1.980 1.975 1.975 1.980 1.974 0.004 0.005 0.005 0.004 0.005 0.233 0.231 0.226 39 11.156 0.300 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 0.227 41 11.156 0.300 0.257 1.980 1.975 1.975 1.980 1.974 0.004 0.005 0.005 0.004 0.005 0.233 0.231 0.226 43 11.159 0.302 0.256 1.980 1.976 1.975 1.980 1.974 0.004 0.005 0.005 0.004 0.005 0.232 0.232 0.228 45 11.159 0.303 0.256 1.980 1.976 1.975 1.980 1.975 0.004 0.005 0.005 0.004 0.005 0.233 0.233 0.225 47 11.156 0.300 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 0.227 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 0.006 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 0.230 0.226 51 11.159 0.301 0.257 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.235 0.230 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 0.230 0.226 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 0.006 0.236 0.228 0.227 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 0.230 0.226 61 11.151 0.299 0.257 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.230 0.227 0.230 63 11.152 0.299 0.256 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.230 0.227 0.230 65 11.151 0.299 0.257 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.230 0.227 0.230 67 11.151 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 11.205 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 0.192 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 11.205 0.473 0.193 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.225 0.169 0.229 91 11.206 0.473 0.193 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.225 0.169 0.229 93 11.205 0.473 0.193 1.981 1.977 1.976 1.984 1.973 0.007 0.005 0.002 0.003 0.008 0.225 0.169 0.229 95 11.205 0.473 0.193 1.981 1.977 1.976 1.984 1.973 0.007 0.005 0.002 0.003 0.008 0.225 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.785 1.863 -0.038 1.715 1.876 1.653 -0.086 -0.142 -0.085 0.007 0.005 0.005 0.005 0.006 8 6.786 1.864 -0.039 1.714 1.879 1.650 -0.085 -0.141 -0.084 0.007 0.005 0.005 0.005 0.006 9 6.735 1.878 -0.042 1.728 1.786 1.635 -0.085 -0.113 -0.080 0.007 0.005 0.005 0.005 0.006 10 6.783 1.866 -0.039 1.719 1.865 1.651 -0.085 -0.140 -0.084 0.007 0.005 0.005 0.005 0.006 11 6.785 1.863 -0.038 1.714 1.877 1.654 -0.085 -0.142 -0.085 0.007 0.005 0.005 0.005 0.006 12 6.786 1.864 -0.039 1.714 1.879 1.650 -0.085 -0.141 -0.084 0.007 0.005 0.005 0.005 0.006 14 6.838 1.867 -0.053 1.732 1.749 1.820 -0.094 -0.108 -0.117 0.010 0.008 0.006 0.009 0.007 16 6.828 1.870 -0.051 1.756 1.723 1.810 -0.104 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 18 6.825 1.869 -0.050 1.750 1.722 1.812 -0.103 -0.100 -0.113 0.009 0.007 0.006 0.009 0.006 20 6.827 1.870 -0.051 1.757 1.724 1.808 -0.105 -0.101 -0.112 0.009 0.007 0.006 0.009 0.007 22 6.834 1.866 -0.052 1.732 1.746 1.819 -0.095 -0.107 -0.117 0.010 0.008 0.006 0.009 0.007 24 6.827 1.870 -0.051 1.757 1.724 1.808 -0.105 -0.101 -0.112 0.009 0.007 0.006 0.009 0.007 31 6.843 1.858 -0.047 1.771 1.780 1.770 -0.106 -0.111 -0.108 0.008 0.007 0.007 0.008 0.006 32 6.843 1.857 -0.047 1.770 1.781 1.772 -0.106 -0.112 -0.109 0.008 0.007 0.007 0.008 0.006 33 6.843 1.857 -0.047 1.770 1.782 1.771 -0.106 -0.112 -0.109 0.008 0.007 0.007 0.008 0.006 34 6.843 1.857 -0.047 1.774 1.780 1.769 -0.108 -0.112 -0.108 0.008 0.007 0.007 0.008 0.006 35 6.843 1.858 -0.047 1.771 1.780 1.770 -0.106 -0.111 -0.108 0.008 0.007 0.007 0.008 0.006 36 6.843 1.857 -0.047 1.774 1.780 1.769 -0.108 -0.112 -0.108 0.008 0.007 0.007 0.008 0.006 38 6.844 1.855 -0.045 1.766 1.772 1.784 -0.106 -0.109 -0.110 0.008 0.007 0.007 0.009 0.006 40 6.844 1.855 -0.045 1.769 1.772 1.783 -0.107 -0.109 -0.110 0.008 0.007 0.007 0.009 0.006 42 6.844 1.855 -0.045 1.766 1.772 1.784 -0.106 -0.109 -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 6.842 1.854 -0.045 1.767 1.770 1.785 -0.106 -0.109 -0.111 0.009 0.007 0.007 0.009 0.006 48 6.844 1.855 -0.045 1.769 1.772 1.783 -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 -0.107 -0.108 -0.110 0.009 0.007 0.007 0.009 0.006 56 6.845 1.855 -0.045 1.772 1.770 1.783 -0.108 -0.108 -0.110 0.009 0.007 0.007 0.009 0.006 57 6.845 1.855 -0.045 1.771 1.770 1.783 -0.107 -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 1.783 -0.108 -0.108 -0.110 0.009 0.007 0.007 0.009 0.006 59 6.845 1.855 -0.045 1.772 1.770 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 1.770 1.783 -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 1.783 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 1.782 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 1.770 1.783 1.772 -0.106 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.869 -0.051 1.763 1.722 1.815 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.868 -0.050 1.762 1.721 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 2.783 1.826 0.007 0.186 0.410 0.170 0.007 0.067 -0.002 0.008 0.025 0.024 0.036 0.019 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 868 MB siesta: ============================== Begin CG move = 5 ============================== outcoor: Atomic coordinates (fractional): 0.99409161 0.66446326 0.37471625 1 1 Zn 0.49387372 0.66466166 0.37488838 1 2 Zn 0.99418093 0.33097388 0.37468850 1 3 Zn 0.49233954 0.32992355 0.35937953 1 4 Zn 0.99409509 0.99749281 0.37471921 1 5 Zn 0.49385764 0.99736499 0.37487498 1 6 Zn 0.68038033 0.66407725 0.37532456 2 7 O 0.18029386 0.66433485 0.37530293 2 8 O 0.68002288 0.33119384 0.37575516 2 9 O 0.18042748 0.33115577 0.37540757 2 10 O 0.68039924 0.99818760 0.37532377 2 11 O 0.18027757 0.99793418 0.37530333 2 12 O 0.23942365 0.16409135 0.34448125 1 13 Zn 0.43192866 0.16502821 0.34421112 2 14 O 0.73964811 0.83099842 0.34446367 1 15 Zn 0.93147044 0.83113345 0.34453567 2 16 O 0.23957277 0.83099347 0.34449505 1 17 Zn 0.43158870 0.83112128 0.34450253 2 18 O 0.74000225 0.49875089 0.34429618 1 19 Zn 0.93127586 0.49755506 0.34456433 2 20 O 0.23935045 0.49786288 0.34447535 1 21 Zn 0.43195097 0.49719987 0.34426644 2 22 O 0.73997651 0.16319442 0.34429843 1 23 Zn 0.93127203 0.16474309 0.34456489 2 24 O 0.49165432 0.16421955 0.28100307 1 25 Zn 0.99177806 0.83097636 0.28109701 1 26 Zn 0.49171606 0.83098750 0.28110537 1 27 Zn 0.99178116 0.49768094 0.28105436 1 28 Zn 0.49168204 0.49771144 0.28098175 1 29 Zn 0.99178659 0.16426661 0.28105479 1 30 Zn 0.18155622 0.16453845 0.28110247 2 31 O 0.68155540 0.83113606 0.28108803 2 32 O 0.18153833 0.83113581 0.28106535 2 33 O 0.68153364 0.49760190 0.28119860 2 34 O 0.18157351 0.49774753 0.28110668 2 35 O 0.68155280 0.16468501 0.28119650 2 36 O 0.24106874 0.99758929 0.25008646 1 37 Zn 0.43167360 0.99787729 0.25022600 2 38 O 0.74114118 0.66443721 0.25006259 1 39 Zn 0.93160558 0.66442188 0.25023011 2 40 O 0.24105941 0.66437794 0.25008372 1 41 Zn 0.43167365 0.66438696 0.25023572 2 42 O 0.74116540 0.33097339 0.25002180 1 43 Zn 0.93159077 0.33114630 0.25024017 2 44 O 0.24104188 0.33097068 0.25006968 1 45 Zn 0.43170430 0.33115991 0.25025046 2 46 O 0.74114002 0.99752713 0.25006520 1 47 Zn 0.93160419 0.99786084 0.25022916 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 0.48814303 0.33534401 0.44525473 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 3.3266 D Electric field for dipole correction = -0.000000 -0.000000 -0.001603 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92226.4584 -92226.5466 -92226.5702 0.1381 -3.7077 Dipole moment in unit cell = -0.0000 -0.0000 -7.3126 D Electric field for dipole correction = 0.000000 0.000000 0.003524 Ry/Bohr/e siesta: 2 -92230.4654 -92225.8843 -92225.9185 0.2794 -3.9188 Dipole moment in unit cell = 0.0000 0.0000 2.5796 D Electric field for dipole correction = -0.000000 -0.000000 -0.001243 Ry/Bohr/e siesta: 3 -92226.4150 -92226.5391 -92226.5591 0.0844 -3.5629 Dipole moment in unit cell = 0.0000 0.0000 1.8824 D Electric field for dipole correction = -0.000000 -0.000000 -0.000907 Ry/Bohr/e siesta: 4 -92226.4165 -92226.5248 -92226.5534 0.0755 -3.4430 Dipole moment in unit cell = 0.0000 0.0000 1.9549 D Electric field for dipole correction = -0.000000 -0.000000 -0.000942 Ry/Bohr/e siesta: 5 -92226.4137 -92226.5258 -92226.5465 0.0759 -3.4539 Dipole moment in unit cell = 0.0000 0.0000 2.2452 D Electric field for dipole correction = -0.000000 -0.000000 -0.001082 Ry/Bohr/e siesta: 6 -92226.4032 -92226.4554 -92226.4771 0.0555 -3.4721 Dipole moment in unit cell = 0.0000 0.0000 2.1890 D Electric field for dipole correction = -0.000000 -0.000000 -0.001055 Ry/Bohr/e siesta: 7 -92226.4083 -92226.4328 -92226.4600 0.0530 -3.4553 Dipole moment in unit cell = 0.0000 0.0000 2.3185 D Electric field for dipole correction = -0.000000 -0.000000 -0.001117 Ry/Bohr/e siesta: 8 -92226.4007 -92226.4154 -92226.4424 0.0293 -3.4833 Dipole moment in unit cell = 0.0000 0.0000 2.2494 D Electric field for dipole correction = -0.000000 -0.000000 -0.001084 Ry/Bohr/e siesta: 9 -92226.4021 -92226.3965 -92226.4231 0.0120 -3.4768 Dipole moment in unit cell = 0.0000 0.0000 2.1693 D Electric field for dipole correction = -0.000000 -0.000000 -0.001046 Ry/Bohr/e siesta: 10 -92226.4021 -92226.3951 -92226.4193 0.0152 -3.4678 Dipole moment in unit cell = 0.0000 0.0000 2.1628 D Electric field for dipole correction = -0.000000 -0.000000 -0.001042 Ry/Bohr/e siesta: 11 -92226.4011 -92226.3951 -92226.4188 0.0064 -3.4705 Dipole moment in unit cell = 0.0000 0.0000 2.1502 D Electric field for dipole correction = -0.000000 -0.000000 -0.001036 Ry/Bohr/e siesta: 12 -92226.4013 -92226.3967 -92226.4211 0.0061 -3.4671 Dipole moment in unit cell = 0.0000 0.0000 2.1747 D Electric field for dipole correction = -0.000000 -0.000000 -0.001048 Ry/Bohr/e siesta: 13 -92226.4010 -92226.3976 -92226.4217 0.0018 -3.4699 Dipole moment in unit cell = 0.0000 0.0000 2.1664 D Electric field for dipole correction = -0.000000 -0.000000 -0.001044 Ry/Bohr/e siesta: 14 -92226.4010 -92226.3986 -92226.4230 0.0015 -3.4685 Dipole moment in unit cell = 0.0000 0.0000 2.1705 D Electric field for dipole correction = -0.000000 -0.000000 -0.001046 Ry/Bohr/e siesta: 15 -92226.4009 -92226.3993 -92226.4236 0.0008 -3.4688 Dipole moment in unit cell = 0.0000 0.0000 2.1694 D Electric field for dipole correction = -0.000000 -0.000000 -0.001046 Ry/Bohr/e siesta: 16 -92226.4009 -92226.3999 -92226.4244 0.0004 -3.4687 Dipole moment in unit cell = 0.0000 0.0000 2.1681 D Electric field for dipole correction = -0.000000 -0.000000 -0.001045 Ry/Bohr/e siesta: E_KS(eV) = -92226.4002 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 7.179477 -9.119128 1.151672 ---------------------------------------- Max 2.693691 Res 0.501790 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 2.693691 constrained Stress-tensor-Voigt (kbar): -28.38 -43.64 -33.59 -0.35 -0.28 -0.38 (Free)E + p*V (eV/cell) -92159.6236 Target enthalpy (eV/cell) -92226.4246 mulliken: Mulliken Atomic and Orbital Populations: Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 1 11.217 0.478 0.195 1.981 1.977 1.975 1.984 1.972 0.007 0.004 0.002 0.003 0.008 0.228 0.174 0.230 2 11.251 0.505 0.192 1.980 1.976 1.974 1.983 1.971 0.008 0.004 0.002 0.003 0.008 0.227 0.186 0.229 3 11.217 0.479 0.196 1.981 1.977 1.974 1.983 1.972 0.007 0.004 0.002 0.003 0.008 0.229 0.173 0.230 4 11.185 0.117 0.467 1.969 1.969 1.936 1.974 1.961 0.011 0.007 0.004 0.005 0.012 0.238 0.261 0.254 5 11.217 0.478 0.195 1.981 1.977 1.975 1.984 1.972 0.007 0.004 0.002 0.003 0.008 0.228 0.174 0.230 6 11.249 0.504 0.192 1.980 1.977 1.974 1.984 1.971 0.008 0.004 0.002 0.003 0.008 0.227 0.185 0.229 13 11.198 0.345 0.235 1.979 1.975 1.977 1.980 1.974 0.004 0.006 0.006 0.004 0.005 0.247 0.248 0.215 15 11.191 0.345 0.231 1.981 1.974 1.977 1.980 1.973 0.004 0.005 0.006 0.004 0.005 0.242 0.244 0.220 17 11.192 0.343 0.231 1.981 1.975 1.977 1.980 1.973 0.004 0.005 0.006 0.004 0.005 0.245 0.244 0.219 19 11.197 0.345 0.234 1.980 1.974 1.977 1.980 1.972 0.004 0.005 0.006 0.004 0.005 0.241 0.245 0.224 21 11.198 0.345 0.234 1.979 1.975 1.977 1.980 1.974 0.004 0.006 0.006 0.004 0.005 0.247 0.248 0.215 23 11.198 0.345 0.235 1.980 1.974 1.977 1.980 1.972 0.004 0.005 0.006 0.004 0.005 0.241 0.245 0.224 25 11.169 0.285 0.277 1.979 1.973 1.976 1.979 1.974 0.005 0.004 0.005 0.005 0.006 0.244 0.224 0.234 26 11.158 0.307 0.254 1.980 1.974 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.232 0.226 0.230 27 11.160 0.309 0.255 1.980 1.974 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.232 0.225 0.230 28 11.159 0.308 0.254 1.980 1.974 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.233 0.226 0.230 29 11.170 0.286 0.276 1.979 1.973 1.976 1.979 1.974 0.005 0.004 0.005 0.005 0.006 0.243 0.224 0.234 30 11.159 0.308 0.254 1.980 1.974 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.233 0.226 0.230 37 11.156 0.300 0.257 1.980 1.975 1.975 1.980 1.974 0.004 0.005 0.005 0.004 0.005 0.233 0.231 0.226 39 11.156 0.301 0.256 1.980 1.975 1.975 1.980 1.974 0.004 0.005 0.005 0.004 0.005 0.232 0.231 0.227 41 11.156 0.300 0.257 1.980 1.975 1.975 1.980 1.975 0.004 0.005 0.005 0.004 0.005 0.233 0.231 0.226 43 11.160 0.303 0.256 1.980 1.976 1.975 1.980 1.974 0.004 0.005 0.005 0.004 0.005 0.232 0.232 0.228 45 11.160 0.304 0.255 1.980 1.976 1.975 1.980 1.975 0.004 0.005 0.005 0.004 0.005 0.233 0.233 0.225 47 11.156 0.301 0.256 1.980 1.975 1.975 1.980 1.974 0.004 0.005 0.005 0.004 0.006 0.232 0.231 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 0.006 0.236 0.230 0.226 50 11.159 0.301 0.256 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.235 0.230 0.226 51 11.159 0.301 0.257 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.236 0.229 0.226 52 11.159 0.301 0.256 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.235 0.230 0.226 53 11.158 0.301 0.257 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.236 0.228 0.227 54 11.159 0.301 0.256 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.235 0.230 0.227 61 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 63 11.152 0.300 0.256 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.230 0.227 0.230 65 11.152 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 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 0.299 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 0.244 0.219 76 11.191 0.337 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.248 0.245 0.219 77 11.191 0.337 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.248 0.245 0.219 78 11.191 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 6.787 1.864 -0.039 1.715 1.876 1.656 -0.086 -0.142 -0.085 0.007 0.005 0.005 0.006 0.006 8 6.788 1.864 -0.039 1.714 1.880 1.653 -0.085 -0.141 -0.084 0.007 0.005 0.005 0.005 0.006 9 6.734 1.881 -0.042 1.726 1.779 1.641 -0.084 -0.113 -0.081 0.007 0.005 0.005 0.005 0.005 10 6.786 1.865 -0.039 1.720 1.867 1.655 -0.085 -0.141 -0.084 0.007 0.005 0.005 0.005 0.006 11 6.787 1.864 -0.039 1.714 1.876 1.656 -0.086 -0.142 -0.085 0.007 0.005 0.005 0.006 0.006 12 6.788 1.864 -0.039 1.714 1.880 1.653 -0.085 -0.141 -0.084 0.007 0.005 0.005 0.005 0.006 14 6.843 1.867 -0.054 1.725 1.758 1.822 -0.090 -0.109 -0.118 0.010 0.008 0.006 0.009 0.008 16 6.827 1.870 -0.051 1.755 1.723 1.809 -0.104 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 18 6.824 1.869 -0.050 1.749 1.723 1.811 -0.103 -0.100 -0.113 0.009 0.007 0.006 0.009 0.006 20 6.826 1.870 -0.050 1.756 1.724 1.807 -0.104 -0.101 -0.112 0.009 0.007 0.006 0.009 0.007 22 6.839 1.867 -0.053 1.726 1.754 1.821 -0.091 -0.109 -0.118 0.010 0.008 0.006 0.009 0.007 24 6.826 1.870 -0.050 1.756 1.724 1.807 -0.104 -0.101 -0.112 0.009 0.007 0.006 0.009 0.007 31 6.842 1.858 -0.047 1.771 1.780 1.769 -0.106 -0.111 -0.108 0.008 0.007 0.007 0.008 0.006 32 6.843 1.857 -0.047 1.769 1.782 1.771 -0.106 -0.112 -0.109 0.008 0.007 0.007 0.008 0.006 33 6.843 1.858 -0.047 1.770 1.782 1.770 -0.106 -0.112 -0.108 0.008 0.007 0.007 0.008 0.006 34 6.842 1.857 -0.047 1.774 1.781 1.768 -0.108 -0.112 -0.108 0.008 0.007 0.007 0.008 0.006 35 6.842 1.858 -0.047 1.771 1.780 1.769 -0.106 -0.111 -0.108 0.008 0.007 0.007 0.008 0.006 36 6.842 1.857 -0.047 1.774 1.781 1.768 -0.108 -0.112 -0.108 0.008 0.007 0.007 0.008 0.006 38 6.844 1.855 -0.045 1.766 1.772 1.784 -0.106 -0.109 -0.111 0.008 0.007 0.007 0.009 0.006 40 6.844 1.855 -0.045 1.768 1.772 1.783 -0.106 -0.109 -0.110 0.008 0.007 0.007 0.009 0.006 42 6.844 1.855 -0.045 1.766 1.772 1.784 -0.106 -0.109 -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 6.842 1.855 -0.045 1.767 1.769 1.785 -0.105 -0.110 -0.111 0.009 0.007 0.007 0.009 0.006 48 6.844 1.855 -0.045 1.768 1.772 1.783 -0.106 -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 -0.107 -0.108 -0.110 0.009 0.007 0.007 0.008 0.006 56 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 57 6.845 1.855 -0.045 1.771 1.770 1.783 -0.107 -0.108 -0.110 0.009 0.007 0.007 0.008 0.006 58 6.845 1.855 -0.045 1.772 1.769 1.783 -0.108 -0.108 -0.110 0.009 0.007 0.007 0.008 0.006 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 1.770 1.783 -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 1.783 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 1.782 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 1.770 1.783 1.772 -0.106 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.869 -0.051 1.763 1.722 1.815 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.868 -0.050 1.762 1.721 1.813 -0.107 -0.101 -0.112 0.009 0.007 0.006 0.009 0.007 81 6.834 1.869 -0.051 1.763 1.722 1.815 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 82 6.834 1.869 -0.051 1.763 1.722 1.815 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 83 6.834 1.869 -0.051 1.763 1.722 1.815 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 84 6.837 1.869 -0.052 1.764 1.723 1.817 -0.107 -0.102 -0.114 0.009 0.007 0.007 0.009 0.007 86 6.777 1.865 -0.037 1.713 1.877 1.642 -0.084 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 88 6.777 1.865 -0.038 1.713 1.877 1.642 -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 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 92 6.777 1.865 -0.037 1.713 1.877 1.641 -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 2.757 1.865 0.005 0.219 0.369 0.156 0.005 0.044 -0.006 0.006 0.019 0.025 0.033 0.016 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 870 MB siesta: ============================== Begin CG move = 6 ============================== outcoor: Atomic coordinates (fractional): 0.99391450 0.66447219 0.37473626 1 1 Zn 0.49370951 0.66465884 0.37489819 1 2 Zn 0.99399853 0.33099205 0.37471015 1 3 Zn 0.49226616 0.33000390 0.36030748 1 4 Zn 0.99391778 0.99751972 0.37473904 1 5 Zn 0.49369439 0.99739948 0.37488558 1 6 Zn 0.68044099 0.66410904 0.37530810 2 7 O 0.18035964 0.66435138 0.37528776 2 8 O 0.68010470 0.33119899 0.37571322 2 9 O 0.18048535 0.33116317 0.37538620 2 10 O 0.68045878 0.99817339 0.37530736 2 11 O 0.18034431 0.99793497 0.37528814 2 12 O 0.23952289 0.16412230 0.34444101 1 13 Zn 0.43189707 0.16500370 0.34418687 2 14 O 0.73973406 0.83101514 0.34442447 1 15 Zn 0.93146597 0.83114217 0.34449221 2 16 O 0.23966319 0.83101048 0.34445400 1 17 Zn 0.43157723 0.83113072 0.34446103 2 18 O 0.74006724 0.49870332 0.34426690 1 19 Zn 0.93128292 0.49757829 0.34451918 2 20 O 0.23945403 0.49786789 0.34443546 1 21 Zn 0.43191805 0.49724413 0.34423891 2 22 O 0.74004302 0.16327847 0.34426901 1 23 Zn 0.93127931 0.16473545 0.34451970 2 24 O 0.49162150 0.16424291 0.28102021 1 25 Zn 0.99173792 0.83099439 0.28110858 1 26 Zn 0.49167959 0.83100486 0.28111645 1 27 Zn 0.99174083 0.49769672 0.28106846 1 28 Zn 0.49164758 0.49772541 0.28100014 1 29 Zn 0.99174595 0.16428718 0.28106886 1 30 Zn 0.18154726 0.16454293 0.28111328 2 31 O 0.68154650 0.83114463 0.28109969 2 32 O 0.18153043 0.83114439 0.28107835 2 33 O 0.68152602 0.49762236 0.28120372 2 34 O 0.18156353 0.49775937 0.28111724 2 35 O 0.68154405 0.16468081 0.28120174 2 36 O 0.24107059 0.99761049 0.25008370 1 37 Zn 0.43165711 0.99788144 0.25021498 2 38 O 0.74113874 0.66444768 0.25006124 1 39 Zn 0.93159311 0.66443326 0.25021885 2 40 O 0.24106181 0.66439192 0.25008112 1 41 Zn 0.43165715 0.66440040 0.25022412 2 42 O 0.74116152 0.33099158 0.25002287 1 43 Zn 0.93157918 0.33115426 0.25022832 2 44 O 0.24104532 0.33098904 0.25006792 1 45 Zn 0.43168599 0.33116707 0.25023799 2 46 O 0.74113765 0.99755201 0.25006370 1 47 Zn 0.93159180 0.99786597 0.25021795 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 0.48811539 0.33528357 0.44434511 3 97 Al superc: Internal auxiliary supercell: 3 x 3 x 1 = 9 superc: Number of atoms, orbitals, and projectors: 873 12213 13968 outcell: Unit cell vectors (Ang): 10.400000 0.000000 0.000000 -0.000000 9.744000 0.000000 -0.000000 -0.000000 30.000000 outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 3040.1280 New_DM. Step: 7 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 0.0000 1.8762 D Electric field for dipole correction = -0.000000 -0.000000 -0.000904 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92226.4175 -92226.3593 -92226.3837 0.0369 -3.4355 Dipole moment in unit cell = 0.0000 0.0000 5.0783 D Electric field for dipole correction = -0.000000 -0.000000 -0.002448 Ry/Bohr/e siesta: 2 -92226.6916 -92226.3446 -92226.3656 0.4964 -4.0062 Dipole moment in unit cell = 0.0000 0.0000 2.0606 D Electric field for dipole correction = -0.000000 -0.000000 -0.000993 Ry/Bohr/e siesta: 3 -92226.4109 -92226.3615 -92226.4296 0.0247 -3.4642 Dipole moment in unit cell = 0.0000 0.0000 2.1532 D Electric field for dipole correction = -0.000000 -0.000000 -0.001038 Ry/Bohr/e siesta: 4 -92226.4089 -92226.3630 -92226.3863 0.0233 -3.4795 Dipole moment in unit cell = 0.0000 0.0000 2.2564 D Electric field for dipole correction = -0.000000 -0.000000 -0.001087 Ry/Bohr/e siesta: 5 -92226.4076 -92226.3711 -92226.3954 0.0175 -3.4991 Dipole moment in unit cell = 0.0000 0.0000 2.1938 D Electric field for dipole correction = -0.000000 -0.000000 -0.001057 Ry/Bohr/e siesta: 6 -92226.4089 -92226.3914 -92226.4168 0.0059 -3.4953 Dipole moment in unit cell = 0.0000 0.0000 2.0616 D Electric field for dipole correction = -0.000000 -0.000000 -0.000994 Ry/Bohr/e siesta: 7 -92226.4105 -92226.3969 -92226.4212 0.0123 -3.4732 Dipole moment in unit cell = 0.0000 0.0000 2.1235 D Electric field for dipole correction = -0.000000 -0.000000 -0.001023 Ry/Bohr/e siesta: 8 -92226.4085 -92226.4037 -92226.4268 0.0054 -3.4802 Dipole moment in unit cell = 0.0000 0.0000 2.1210 D Electric field for dipole correction = -0.000000 -0.000000 -0.001022 Ry/Bohr/e siesta: 9 -92226.4085 -92226.4043 -92226.4287 0.0051 -3.4796 Dipole moment in unit cell = 0.0000 0.0000 2.1322 D Electric field for dipole correction = -0.000000 -0.000000 -0.001028 Ry/Bohr/e siesta: 10 -92226.4084 -92226.4070 -92226.4314 0.0018 -3.4801 Dipole moment in unit cell = 0.0000 0.0000 2.1328 D Electric field for dipole correction = -0.000000 -0.000000 -0.001028 Ry/Bohr/e siesta: 11 -92226.4085 -92226.4074 -92226.4316 0.0012 -3.4806 Dipole moment in unit cell = 0.0000 0.0000 2.1241 D Electric field for dipole correction = -0.000000 -0.000000 -0.001024 Ry/Bohr/e siesta: 12 -92226.4085 -92226.4080 -92226.4322 0.0005 -3.4796 Dipole moment in unit cell = 0.0000 0.0000 2.1266 D Electric field for dipole correction = -0.000000 -0.000000 -0.001025 Ry/Bohr/e siesta: E_KS(eV) = -92226.4083 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 7.326146 -9.148728 0.982899 ---------------------------------------- Max 2.512755 Res 0.491045 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 2.512755 constrained Stress-tensor-Voigt (kbar): -28.18 -43.28 -33.92 -0.32 -0.28 -0.40 (Free)E + p*V (eV/cell) -92159.7818 Target enthalpy (eV/cell) -92226.4325 mulliken: Mulliken Atomic and Orbital Populations: Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 1 11.217 0.479 0.194 1.981 1.977 1.975 1.984 1.972 0.007 0.004 0.002 0.003 0.008 0.228 0.174 0.230 2 11.251 0.505 0.192 1.980 1.976 1.974 1.983 1.971 0.008 0.004 0.002 0.003 0.008 0.228 0.186 0.229 3 11.218 0.480 0.196 1.981 1.977 1.974 1.983 1.972 0.007 0.004 0.002 0.003 0.008 0.229 0.173 0.230 4 11.186 0.108 0.472 1.969 1.967 1.935 1.973 1.962 0.012 0.007 0.004 0.005 0.012 0.240 0.265 0.254 5 11.217 0.479 0.194 1.981 1.977 1.975 1.984 1.972 0.007 0.004 0.002 0.003 0.008 0.228 0.174 0.230 6 11.248 0.504 0.192 1.980 1.976 1.975 1.984 1.971 0.008 0.004 0.002 0.003 0.008 0.227 0.184 0.229 13 11.197 0.344 0.235 1.979 1.975 1.977 1.980 1.974 0.004 0.005 0.006 0.004 0.005 0.247 0.248 0.215 15 11.191 0.344 0.231 1.981 1.974 1.977 1.980 1.972 0.004 0.005 0.006 0.004 0.005 0.242 0.244 0.220 17 11.192 0.343 0.232 1.981 1.975 1.977 1.980 1.973 0.004 0.005 0.006 0.004 0.005 0.245 0.244 0.218 19 11.197 0.344 0.234 1.980 1.974 1.977 1.980 1.972 0.004 0.005 0.006 0.004 0.005 0.241 0.245 0.224 21 11.198 0.344 0.235 1.979 1.975 1.977 1.980 1.974 0.004 0.006 0.006 0.004 0.005 0.247 0.248 0.215 23 11.197 0.345 0.235 1.980 1.974 1.977 1.980 1.972 0.004 0.005 0.006 0.004 0.005 0.241 0.245 0.224 25 11.169 0.287 0.276 1.979 1.973 1.976 1.979 1.974 0.005 0.004 0.005 0.005 0.006 0.243 0.224 0.234 26 11.158 0.307 0.255 1.980 1.974 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.232 0.226 0.230 27 11.160 0.309 0.255 1.980 1.974 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.232 0.225 0.230 28 11.159 0.308 0.254 1.980 1.974 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.233 0.226 0.230 29 11.169 0.288 0.275 1.979 1.973 1.976 1.979 1.974 0.005 0.004 0.005 0.005 0.006 0.243 0.224 0.234 30 11.159 0.308 0.254 1.980 1.974 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.233 0.226 0.230 37 11.156 0.300 0.257 1.980 1.975 1.975 1.980 1.974 0.004 0.005 0.005 0.004 0.005 0.233 0.231 0.226 39 11.156 0.301 0.256 1.980 1.975 1.975 1.980 1.974 0.004 0.005 0.005 0.004 0.005 0.232 0.231 0.227 41 11.156 0.300 0.257 1.980 1.975 1.975 1.980 1.975 0.004 0.005 0.005 0.004 0.005 0.233 0.231 0.226 43 11.159 0.302 0.256 1.980 1.976 1.975 1.980 1.974 0.004 0.005 0.005 0.004 0.005 0.232 0.232 0.228 45 11.160 0.304 0.255 1.980 1.976 1.975 1.980 1.975 0.004 0.005 0.005 0.004 0.005 0.233 0.233 0.225 47 11.156 0.301 0.256 1.980 1.975 1.975 1.980 1.974 0.004 0.005 0.005 0.004 0.006 0.232 0.231 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 0.006 0.235 0.230 0.226 50 11.159 0.301 0.256 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.235 0.230 0.226 51 11.159 0.301 0.257 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.235 0.230 0.226 52 11.159 0.301 0.256 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.235 0.230 0.226 53 11.158 0.300 0.257 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.236 0.228 0.227 54 11.159 0.301 0.256 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.235 0.230 0.227 61 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 63 11.152 0.299 0.256 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.230 0.227 0.230 65 11.152 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 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 0.299 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 0.244 0.219 76 11.191 0.337 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.248 0.245 0.219 77 11.191 0.337 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.248 0.245 0.219 78 11.191 0.337 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.248 0.245 0.219 85 11.205 0.473 0.193 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.225 0.169 0.229 87 11.205 0.474 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 6.786 1.864 -0.038 1.715 1.876 1.655 -0.086 -0.142 -0.085 0.007 0.005 0.005 0.006 0.006 8 6.788 1.864 -0.039 1.714 1.880 1.652 -0.085 -0.141 -0.084 0.007 0.005 0.005 0.005 0.006 9 6.734 1.880 -0.042 1.727 1.781 1.639 -0.084 -0.113 -0.081 0.007 0.005 0.005 0.005 0.005 10 6.785 1.865 -0.039 1.720 1.867 1.654 -0.085 -0.140 -0.084 0.007 0.005 0.005 0.005 0.006 11 6.786 1.864 -0.038 1.714 1.876 1.655 -0.086 -0.142 -0.085 0.007 0.005 0.005 0.005 0.006 12 6.788 1.864 -0.039 1.714 1.880 1.652 -0.085 -0.141 -0.084 0.007 0.005 0.005 0.005 0.006 14 6.842 1.867 -0.053 1.727 1.756 1.822 -0.091 -0.109 -0.118 0.010 0.008 0.006 0.009 0.007 16 6.827 1.870 -0.051 1.755 1.723 1.810 -0.104 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 18 6.824 1.869 -0.050 1.749 1.723 1.811 -0.103 -0.100 -0.113 0.009 0.007 0.006 0.009 0.006 20 6.827 1.870 -0.050 1.757 1.724 1.807 -0.104 -0.101 -0.112 0.009 0.007 0.006 0.009 0.007 22 6.837 1.867 -0.053 1.728 1.752 1.820 -0.092 -0.108 -0.117 0.010 0.008 0.006 0.009 0.007 24 6.826 1.870 -0.050 1.757 1.724 1.807 -0.104 -0.101 -0.112 0.009 0.007 0.006 0.009 0.007 31 6.842 1.858 -0.047 1.771 1.780 1.770 -0.106 -0.111 -0.108 0.008 0.007 0.007 0.008 0.006 32 6.843 1.857 -0.047 1.769 1.782 1.771 -0.106 -0.112 -0.109 0.008 0.007 0.007 0.008 0.006 33 6.843 1.857 -0.047 1.770 1.782 1.770 -0.106 -0.112 -0.108 0.008 0.007 0.007 0.008 0.006 34 6.843 1.857 -0.047 1.774 1.781 1.768 -0.108 -0.112 -0.108 0.008 0.007 0.007 0.008 0.006 35 6.842 1.858 -0.047 1.771 1.780 1.770 -0.106 -0.111 -0.108 0.008 0.007 0.007 0.008 0.006 36 6.843 1.857 -0.047 1.774 1.780 1.768 -0.108 -0.112 -0.108 0.008 0.007 0.007 0.008 0.006 38 6.844 1.855 -0.045 1.766 1.772 1.784 -0.106 -0.109 -0.111 0.008 0.007 0.007 0.009 0.006 40 6.844 1.855 -0.045 1.768 1.772 1.783 -0.107 -0.109 -0.110 0.008 0.007 0.007 0.009 0.006 42 6.844 1.855 -0.045 1.766 1.772 1.784 -0.106 -0.109 -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 6.842 1.855 -0.045 1.767 1.769 1.785 -0.105 -0.110 -0.111 0.009 0.007 0.007 0.009 0.006 48 6.844 1.855 -0.045 1.768 1.772 1.783 -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 -0.107 -0.108 -0.110 0.009 0.007 0.007 0.008 0.006 56 6.845 1.855 -0.045 1.772 1.770 1.783 -0.108 -0.108 -0.110 0.009 0.007 0.007 0.009 0.006 57 6.845 1.855 -0.045 1.771 1.770 1.783 -0.107 -0.108 -0.110 0.009 0.007 0.007 0.008 0.006 58 6.845 1.855 -0.045 1.772 1.769 1.783 -0.108 -0.108 -0.110 0.009 0.007 0.007 0.008 0.006 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 1.770 1.783 -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 1.783 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 1.782 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 1.770 1.783 1.772 -0.106 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.869 -0.051 1.763 1.722 1.815 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.868 -0.050 1.762 1.721 1.813 -0.107 -0.101 -0.112 0.009 0.007 0.006 0.009 0.007 81 6.834 1.869 -0.051 1.763 1.722 1.815 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 82 6.834 1.869 -0.051 1.763 1.722 1.815 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 83 6.834 1.869 -0.051 1.763 1.722 1.815 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 84 6.837 1.869 -0.052 1.764 1.723 1.817 -0.107 -0.102 -0.114 0.009 0.007 0.007 0.009 0.007 86 6.777 1.865 -0.037 1.713 1.877 1.642 -0.084 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 88 6.777 1.865 -0.038 1.713 1.877 1.642 -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 2.765 1.856 0.005 0.209 0.382 0.160 0.006 0.050 -0.005 0.007 0.021 0.025 0.034 0.017 mulliken: Qtot = 867.000 cgvc: Finished line minimization 1. Mean atomic displacement = 0.0484 * Maximum dynamic memory allocated = 872 MB siesta: ============================== Begin CG move = 7 ============================== outcoor: Atomic coordinates (fractional): 0.99778563 0.66395088 0.37403470 1 1 Zn 0.49772389 0.66441901 0.37459337 1 2 Zn 0.99780678 0.33049106 0.37399336 1 3 Zn 0.50166788 0.33088634 0.36047169 1 4 Zn 0.99779451 0.99700151 0.37404341 1 5 Zn 0.49775108 0.99651295 0.37457790 1 6 Zn 0.67936290 0.66364779 0.37592445 2 7 O 0.17965259 0.66388133 0.37585473 2 8 O 0.67733293 0.33093041 0.37677303 2 9 O 0.18016889 0.33080233 0.37609299 2 10 O 0.67934374 0.99798722 0.37592310 2 11 O 0.17966069 0.99773952 0.37585282 2 12 O 0.23620923 0.16318082 0.34563279 1 13 Zn 0.42822074 0.15474097 0.34383677 2 14 O 0.73734328 0.83041755 0.34559889 1 15 Zn 0.93113906 0.83089489 0.34550901 2 16 O 0.23714672 0.83040576 0.34561992 1 17 Zn 0.43130548 0.83091572 0.34544245 2 18 O 0.73849656 0.49884210 0.34543903 1 19 Zn 0.93106309 0.49728022 0.34554237 2 20 O 0.23623608 0.49764329 0.34561514 1 21 Zn 0.42878222 0.50548677 0.34404313 2 22 O 0.73845892 0.16223549 0.34544447 1 23 Zn 0.93105917 0.16452251 0.34554868 2 24 O 0.49262977 0.16242559 0.28021104 1 25 Zn 0.99269925 0.83045919 0.28097704 1 26 Zn 0.49261660 0.83046274 0.28097642 1 27 Zn 0.99267579 0.49719218 0.28092070 1 28 Zn 0.49263538 0.49847133 0.28023700 1 29 Zn 0.99267349 0.16375175 0.28092212 1 30 Zn 0.18222416 0.16432726 0.28105436 2 31 O 0.68201802 0.83083859 0.28101921 2 32 O 0.18204999 0.83083935 0.28098329 2 33 O 0.68173732 0.49699699 0.28118721 2 34 O 0.18221577 0.49734549 0.28105018 2 35 O 0.68173755 0.16468148 0.28119333 2 36 O 0.24116212 0.99698925 0.25014444 1 37 Zn 0.43205256 0.99770269 0.25049499 2 38 O 0.74138158 0.66404790 0.25008456 1 39 Zn 0.93186145 0.66408855 0.25049642 2 40 O 0.24116116 0.66392997 0.25013910 1 41 Zn 0.43204057 0.66399536 0.25050023 2 42 O 0.74160627 0.33047697 0.24997070 1 43 Zn 0.93185885 0.33083956 0.25050296 2 44 O 0.24088351 0.33046309 0.25008014 1 45 Zn 0.43209844 0.33083509 0.25067240 2 46 O 0.74137963 0.99686788 0.25009071 1 47 Zn 0.93186075 0.99759831 0.25049574 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 0.49021442 0.33543909 0.44555670 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 0.5293 D Electric field for dipole correction = -0.000000 -0.000000 -0.000255 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92227.5094 -92227.0443 -92227.0685 0.1219 -3.4165 Dipole moment in unit cell = 0.0000 0.0000 21.0365 D Electric field for dipole correction = -0.000000 -0.000000 -0.010139 Ry/Bohr/e siesta: 2 -92282.1321 -92225.1577 -92225.1720 2.5104 -2.1997 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: 3 -92227.4433 -92227.0446 -92227.0741 0.1153 -3.4392 Dipole moment in unit cell = 0.0000 0.0000 1.3923 D Electric field for dipole correction = -0.000000 -0.000000 -0.000671 Ry/Bohr/e siesta: 4 -92227.3901 -92227.0438 -92227.0617 0.1115 -3.4834 Dipole moment in unit cell = 0.0000 0.0000 2.3603 D Electric field for dipole correction = -0.000000 -0.000000 -0.001138 Ry/Bohr/e siesta: 5 -92227.3258 -92227.0352 -92227.0563 0.1548 -3.5881 Dipole moment in unit cell = 0.0000 0.0000 3.3977 D Electric field for dipole correction = -0.000000 -0.000000 -0.001638 Ry/Bohr/e siesta: 6 -92227.3163 -92226.9994 -92227.0255 0.0863 -3.6610 Dipole moment in unit cell = 0.0000 0.0000 3.0444 D Electric field for dipole correction = -0.000000 -0.000000 -0.001467 Ry/Bohr/e siesta: 7 -92227.2916 -92227.0130 -92227.0500 0.0704 -3.6016 Dipole moment in unit cell = 0.0000 0.0000 1.8707 D Electric field for dipole correction = -0.000000 -0.000000 -0.000902 Ry/Bohr/e siesta: 8 -92227.2911 -92227.0319 -92227.0657 0.0572 -3.3649 Dipole moment in unit cell = 0.0000 0.0000 1.8822 D Electric field for dipole correction = -0.000000 -0.000000 -0.000907 Ry/Bohr/e siesta: 9 -92227.2952 -92227.0325 -92227.0520 0.0652 -3.3611 Dipole moment in unit cell = 0.0000 0.0000 2.2789 D Electric field for dipole correction = -0.000000 -0.000000 -0.001098 Ry/Bohr/e siesta: 10 -92227.2693 -92227.1047 -92227.1240 0.0152 -3.4610 Dipole moment in unit cell = 0.0000 0.0000 2.2296 D Electric field for dipole correction = -0.000000 -0.000000 -0.001075 Ry/Bohr/e siesta: 11 -92227.2698 -92227.1078 -92227.1294 0.0142 -3.4502 Dipole moment in unit cell = 0.0000 0.0000 2.1043 D Electric field for dipole correction = -0.000000 -0.000000 -0.001014 Ry/Bohr/e siesta: 12 -92227.2601 -92227.1636 -92227.1848 0.0248 -3.4563 Dipole moment in unit cell = 0.0000 0.0000 2.0570 D Electric field for dipole correction = -0.000000 -0.000000 -0.000991 Ry/Bohr/e siesta: 13 -92227.2606 -92227.1636 -92227.1871 0.0161 -3.4453 Dipole moment in unit cell = 0.0000 0.0000 2.1279 D Electric field for dipole correction = -0.000000 -0.000000 -0.001026 Ry/Bohr/e siesta: 14 -92227.2597 -92227.2055 -92227.2284 0.0083 -3.4497 Dipole moment in unit cell = 0.0000 0.0000 2.1403 D Electric field for dipole correction = -0.000000 -0.000000 -0.001032 Ry/Bohr/e siesta: 15 -92227.2595 -92227.2094 -92227.2321 0.0075 -3.4506 Dipole moment in unit cell = 0.0000 0.0000 2.1193 D Electric field for dipole correction = -0.000000 -0.000000 -0.001021 Ry/Bohr/e siesta: 16 -92227.2594 -92227.2335 -92227.2563 0.0032 -3.4460 Dipole moment in unit cell = 0.0000 0.0000 2.1169 D Electric field for dipole correction = -0.000000 -0.000000 -0.001020 Ry/Bohr/e siesta: 17 -92227.2594 -92227.2408 -92227.2636 0.0015 -3.4448 Dipole moment in unit cell = 0.0000 0.0000 2.1163 D Electric field for dipole correction = -0.000000 -0.000000 -0.001020 Ry/Bohr/e siesta: 18 -92227.2594 -92227.2529 -92227.2757 0.0007 -3.4446 Dipole moment in unit cell = 0.0000 0.0000 2.1122 D Electric field for dipole correction = -0.000000 -0.000000 -0.001018 Ry/Bohr/e siesta: 19 -92227.2595 -92227.2533 -92227.2761 0.0005 -3.4440 Dipole moment in unit cell = 0.0000 0.0000 2.1156 D Electric field for dipole correction = -0.000000 -0.000000 -0.001020 Ry/Bohr/e siesta: E_KS(eV) = -92227.2563 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.548475 -8.628405 -0.979285 ---------------------------------------- Max 1.393555 Res 0.370646 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.859067 constrained Stress-tensor-Voigt (kbar): -32.77 -42.62 -31.01 -0.30 -0.11 -0.32 (Free)E + p*V (eV/cell) -92159.9750 Target enthalpy (eV/cell) -92227.2790 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 11.207 0.457 0.205 1.980 1.978 1.972 1.983 1.970 0.007 0.004 0.001 0.003 0.008 0.230 0.178 0.230 2 11.227 0.461 0.212 1.979 1.976 1.972 1.981 1.970 0.008 0.004 0.002 0.004 0.008 0.235 0.187 0.229 3 11.211 0.462 0.205 1.980 1.978 1.972 1.982 1.970 0.007 0.004 0.002 0.003 0.008 0.231 0.177 0.230 4 11.239 0.180 0.430 1.973 1.972 1.944 1.972 1.967 0.011 0.006 0.004 0.005 0.012 0.252 0.264 0.250 5 11.208 0.457 0.205 1.980 1.978 1.972 1.983 1.970 0.007 0.004 0.001 0.003 0.008 0.230 0.178 0.230 6 11.222 0.457 0.212 1.980 1.976 1.972 1.981 1.970 0.007 0.004 0.002 0.004 0.008 0.235 0.186 0.229 13 11.189 0.338 0.236 1.980 1.974 1.977 1.981 1.972 0.004 0.006 0.006 0.004 0.005 0.242 0.245 0.219 15 11.190 0.348 0.229 1.981 1.974 1.977 1.981 1.973 0.004 0.005 0.006 0.004 0.005 0.240 0.243 0.220 17 11.189 0.345 0.230 1.981 1.974 1.978 1.981 1.973 0.004 0.005 0.006 0.004 0.005 0.241 0.242 0.219 19 11.198 0.351 0.232 1.981 1.975 1.977 1.981 1.972 0.004 0.006 0.006 0.004 0.005 0.236 0.244 0.226 21 11.190 0.339 0.236 1.980 1.974 1.977 1.981 1.973 0.004 0.006 0.006 0.004 0.005 0.242 0.245 0.218 23 11.198 0.351 0.231 1.981 1.975 1.977 1.980 1.972 0.004 0.006 0.006 0.004 0.005 0.236 0.244 0.226 25 11.169 0.286 0.276 1.979 1.973 1.976 1.979 1.973 0.005 0.004 0.005 0.004 0.006 0.242 0.228 0.232 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 0.231 27 11.163 0.313 0.252 1.980 1.975 1.976 1.980 1.974 0.005 0.005 0.006 0.005 0.006 0.232 0.227 0.229 28 11.166 0.316 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 0.231 29 11.170 0.287 0.276 1.979 1.973 1.976 1.979 1.973 0.005 0.004 0.005 0.004 0.006 0.242 0.227 0.233 30 11.167 0.316 0.250 1.980 1.974 1.976 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.226 0.231 37 11.154 0.300 0.256 1.980 1.975 1.975 1.980 1.974 0.004 0.005 0.005 0.004 0.006 0.233 0.230 0.225 39 11.157 0.303 0.254 1.980 1.975 1.975 1.980 1.974 0.004 0.005 0.005 0.004 0.005 0.232 0.231 0.227 41 11.154 0.300 0.256 1.980 1.975 1.975 1.980 1.974 0.004 0.005 0.005 0.004 0.005 0.233 0.230 0.225 43 11.159 0.305 0.254 1.980 1.975 1.975 1.980 1.974 0.004 0.005 0.005 0.004 0.005 0.231 0.232 0.227 45 11.158 0.304 0.255 1.980 1.975 1.975 1.980 1.974 0.004 0.005 0.005 0.004 0.005 0.233 0.232 0.225 47 11.157 0.303 0.254 1.980 1.975 1.975 1.980 1.974 0.004 0.005 0.005 0.004 0.006 0.232 0.231 0.227 49 11.162 0.303 0.256 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.005 0.004 0.005 0.236 0.230 0.227 50 11.161 0.304 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 0.303 0.256 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.005 0.004 0.005 0.236 0.230 0.227 52 11.161 0.304 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 0.255 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.005 0.004 0.006 0.237 0.228 0.227 54 11.161 0.304 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 11.152 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 0.230 0.228 0.230 65 11.152 0.300 0.257 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.230 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 0.230 0.227 0.230 69 11.152 0.300 0.257 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.230 0.227 0.230 71 11.152 0.299 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 0.336 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 0.244 0.218 75 11.191 0.337 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.248 0.244 0.219 76 11.191 0.337 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.248 0.244 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 11.191 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 0.474 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 0.225 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.802 1.862 -0.040 1.715 1.880 1.670 -0.087 -0.143 -0.084 0.008 0.005 0.005 0.006 0.006 8 6.803 1.863 -0.041 1.716 1.884 1.664 -0.087 -0.143 -0.083 0.008 0.005 0.005 0.006 0.006 9 6.750 1.886 -0.048 1.738 1.780 1.643 -0.090 -0.113 -0.076 0.007 0.005 0.005 0.006 0.006 10 6.796 1.866 -0.041 1.719 1.871 1.662 -0.086 -0.141 -0.082 0.008 0.005 0.005 0.006 0.006 11 6.802 1.861 -0.040 1.714 1.880 1.671 -0.087 -0.143 -0.084 0.008 0.005 0.005 0.006 0.006 12 6.803 1.863 -0.041 1.716 1.884 1.664 -0.087 -0.143 -0.083 0.008 0.005 0.005 0.006 0.006 14 6.815 1.866 -0.048 1.727 1.745 1.800 -0.096 -0.104 -0.112 0.009 0.007 0.006 0.009 0.007 16 6.822 1.869 -0.049 1.747 1.728 1.805 -0.101 -0.101 -0.113 0.009 0.006 0.006 0.008 0.007 18 6.819 1.867 -0.047 1.752 1.720 1.804 -0.101 -0.099 -0.113 0.009 0.006 0.006 0.008 0.007 20 6.822 1.869 -0.049 1.749 1.731 1.801 -0.101 -0.101 -0.112 0.009 0.007 0.006 0.008 0.007 22 6.816 1.866 -0.049 1.726 1.745 1.802 -0.095 -0.105 -0.113 0.009 0.007 0.006 0.009 0.007 24 6.822 1.869 -0.049 1.749 1.731 1.801 -0.101 -0.101 -0.112 0.009 0.007 0.006 0.008 0.007 31 6.841 1.858 -0.047 1.769 1.781 1.768 -0.106 -0.112 -0.107 0.008 0.007 0.007 0.008 0.006 32 6.841 1.857 -0.046 1.768 1.780 1.771 -0.105 -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 6.838 1.857 -0.046 1.773 1.776 1.766 -0.107 -0.112 -0.107 0.008 0.007 0.007 0.008 0.006 35 6.841 1.858 -0.047 1.770 1.780 1.768 -0.106 -0.112 -0.107 0.008 0.007 0.007 0.008 0.006 36 6.838 1.857 -0.046 1.773 1.776 1.767 -0.107 -0.112 -0.107 0.008 0.007 0.007 0.008 0.006 38 6.848 1.855 -0.046 1.766 1.776 1.785 -0.105 -0.109 -0.111 0.009 0.007 0.007 0.009 0.006 40 6.844 1.855 -0.046 1.767 1.772 1.783 -0.106 -0.109 -0.110 0.009 0.007 0.007 0.009 0.006 42 6.847 1.856 -0.046 1.766 1.775 1.786 -0.105 -0.109 -0.111 0.009 0.007 0.007 0.009 0.006 44 6.844 1.855 -0.046 1.768 1.772 1.783 -0.106 -0.109 -0.110 0.009 0.007 0.007 0.009 0.006 46 6.840 1.855 -0.045 1.763 1.769 1.785 -0.104 -0.109 -0.111 0.009 0.007 0.007 0.009 0.006 48 6.844 1.855 -0.046 1.767 1.772 1.783 -0.106 -0.109 -0.110 0.009 0.007 0.007 0.009 0.006 55 6.844 1.855 -0.045 1.771 1.770 1.782 -0.107 -0.108 -0.110 0.009 0.007 0.007 0.008 0.006 56 6.844 1.855 -0.045 1.772 1.769 1.783 -0.108 -0.108 -0.110 0.009 0.007 0.007 0.008 0.006 57 6.844 1.855 -0.045 1.771 1.770 1.782 -0.107 -0.108 -0.110 0.009 0.007 0.007 0.008 0.006 58 6.845 1.855 -0.045 1.772 1.770 1.782 -0.108 -0.108 -0.110 0.009 0.007 0.007 0.008 0.006 59 6.845 1.855 -0.045 1.772 1.770 1.782 -0.108 -0.108 -0.110 0.009 0.007 0.007 0.008 0.006 60 6.844 1.855 -0.045 1.771 1.769 1.783 -0.108 -0.108 -0.110 0.009 0.007 0.007 0.008 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 -0.102 -0.114 0.009 0.007 0.007 0.009 0.007 86 6.777 1.865 -0.037 1.713 1.877 1.642 -0.084 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 88 6.777 1.865 -0.038 1.713 1.877 1.643 -0.084 -0.140 -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 6.777 1.865 -0.037 1.713 1.877 1.642 -0.084 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 94 6.777 1.865 -0.038 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 2.756 1.861 0.005 0.143 0.443 0.154 0.002 0.052 -0.003 0.006 0.020 0.025 0.032 0.016 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 874 MB siesta: ============================== Begin CG move = 8 ============================== outcoor: Atomic coordinates (fractional): 1.00165676 0.66342956 0.37333313 1 1 Zn 0.50173827 0.66417917 0.37428855 1 2 Zn 1.00161503 0.32999007 0.37327658 1 3 Zn 0.51106960 0.33176878 0.36063590 1 4 Zn 1.00167125 0.99648330 0.37334779 1 5 Zn 0.50180777 0.99562643 0.37427021 1 6 Zn 0.67828482 0.66318655 0.37654080 2 7 O 0.17894554 0.66341129 0.37642170 2 8 O 0.67456115 0.33066183 0.37783285 2 9 O 0.17985242 0.33044148 0.37679978 2 10 O 0.67822870 0.99780106 0.37653884 2 11 O 0.17897706 0.99754407 0.37641751 2 12 O 0.23289556 0.16223935 0.34682458 1 13 Zn 0.42454442 0.14447825 0.34348666 2 14 O 0.73495250 0.82981997 0.34677331 1 15 Zn 0.93081215 0.83064761 0.34652582 2 16 O 0.23463024 0.82980104 0.34678583 1 17 Zn 0.43103372 0.83070071 0.34642387 2 18 O 0.73692588 0.49898088 0.34661116 1 19 Zn 0.93084326 0.49698216 0.34656557 2 20 O 0.23301814 0.49741870 0.34679481 1 21 Zn 0.42564640 0.51372942 0.34384734 2 22 O 0.73687481 0.16119251 0.34661993 1 23 Zn 0.93083902 0.16430957 0.34657766 2 24 O 0.49363803 0.16060828 0.27940186 1 25 Zn 0.99366059 0.82992399 0.28084551 1 26 Zn 0.49355361 0.82992061 0.28083639 1 27 Zn 0.99361074 0.49668763 0.28077295 1 28 Zn 0.49362318 0.49921724 0.27947387 1 29 Zn 0.99360104 0.16321631 0.28077537 1 30 Zn 0.18290106 0.16411160 0.28099544 2 31 O 0.68248955 0.83053254 0.28093874 2 32 O 0.18256954 0.83053430 0.28088823 2 33 O 0.68194862 0.49637162 0.28117070 2 34 O 0.18286801 0.49693161 0.28098311 2 35 O 0.68193105 0.16468214 0.28118491 2 36 O 0.24125364 0.99636801 0.25020517 1 37 Zn 0.43244801 0.99752393 0.25077500 2 38 O 0.74162442 0.66364812 0.25010789 1 39 Zn 0.93212980 0.66374384 0.25077398 2 40 O 0.24126051 0.66346801 0.25019707 1 41 Zn 0.43242399 0.66359031 0.25077635 2 42 O 0.74205101 0.32996236 0.24991853 1 43 Zn 0.93213852 0.33052485 0.25077760 2 44 O 0.24072170 0.32993715 0.25009237 1 45 Zn 0.43251088 0.33050312 0.25110681 2 46 O 0.74162160 0.99618374 0.25011771 1 47 Zn 0.93212970 0.99733066 0.25077354 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 0.49231346 0.33559461 0.44676829 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 1.1257 D Electric field for dipole correction = -0.000000 -0.000000 -0.000543 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92227.0448 -92227.1232 -92227.1459 0.0978 -3.4543 Dipole moment in unit cell = 0.0000 0.0000 8.8309 D Electric field for dipole correction = -0.000000 -0.000000 -0.004256 Ry/Bohr/e siesta: 2 -92230.8660 -92226.4199 -92226.4393 1.3239 -3.6880 Dipole moment in unit cell = 0.0000 0.0000 1.7143 D Electric field for dipole correction = -0.000000 -0.000000 -0.000826 Ry/Bohr/e siesta: 3 -92226.9667 -92227.1026 -92227.1839 0.0899 -3.4894 Dipole moment in unit cell = 0.0000 0.0000 2.3030 D Electric field for dipole correction = -0.000000 -0.000000 -0.001110 Ry/Bohr/e siesta: 4 -92226.9232 -92227.0678 -92227.0900 0.0915 -3.5266 Dipole moment in unit cell = 0.0000 0.0000 3.0176 D Electric field for dipole correction = -0.000000 -0.000000 -0.001454 Ry/Bohr/e siesta: 5 -92226.9187 -92226.9790 -92227.0038 0.0689 -3.5466 Dipole moment in unit cell = 0.0000 0.0000 2.6963 D Electric field for dipole correction = -0.000000 -0.000000 -0.001300 Ry/Bohr/e siesta: 6 -92226.9015 -92226.9837 -92227.0161 0.0550 -3.4928 Dipole moment in unit cell = 0.0000 0.0000 1.7977 D Electric field for dipole correction = -0.000000 -0.000000 -0.000866 Ry/Bohr/e siesta: 7 -92226.9196 -92226.9329 -92226.9618 0.0714 -3.3251 Dipole moment in unit cell = 0.0000 0.0000 1.8327 D Electric field for dipole correction = -0.000000 -0.000000 -0.000883 Ry/Bohr/e siesta: 8 -92226.9200 -92226.9158 -92226.9328 0.0727 -3.3254 Dipole moment in unit cell = 0.0000 0.0000 2.3429 D Electric field for dipole correction = -0.000000 -0.000000 -0.001129 Ry/Bohr/e siesta: 9 -92226.8928 -92226.8520 -92226.8690 0.0147 -3.4495 Dipole moment in unit cell = 0.0000 0.0000 2.3203 D Electric field for dipole correction = -0.000000 -0.000000 -0.001118 Ry/Bohr/e siesta: 10 -92226.8922 -92226.8481 -92226.8698 0.0137 -3.4438 Dipole moment in unit cell = 0.0000 0.0000 2.0944 D Electric field for dipole correction = -0.000000 -0.000000 -0.001009 Ry/Bohr/e siesta: 11 -92226.8847 -92226.8473 -92226.8689 0.0182 -3.4320 Dipole moment in unit cell = 0.0000 0.0000 2.0640 D Electric field for dipole correction = -0.000000 -0.000000 -0.000995 Ry/Bohr/e siesta: 12 -92226.8850 -92226.8474 -92226.8700 0.0124 -3.4250 Dipole moment in unit cell = 0.0000 0.0000 2.1118 D Electric field for dipole correction = -0.000000 -0.000000 -0.001018 Ry/Bohr/e siesta: 13 -92226.8845 -92226.8613 -92226.8835 0.0049 -3.4245 Dipole moment in unit cell = 0.0000 0.0000 2.1269 D Electric field for dipole correction = -0.000000 -0.000000 -0.001025 Ry/Bohr/e siesta: 14 -92226.8843 -92226.8625 -92226.8843 0.0067 -3.4272 Dipole moment in unit cell = 0.0000 0.0000 2.0960 D Electric field for dipole correction = -0.000000 -0.000000 -0.001010 Ry/Bohr/e siesta: 15 -92226.8843 -92226.8732 -92226.8952 0.0016 -3.4211 Dipole moment in unit cell = 0.0000 0.0000 2.0864 D Electric field for dipole correction = -0.000000 -0.000000 -0.001006 Ry/Bohr/e siesta: 16 -92226.8845 -92226.8747 -92226.8966 0.0012 -3.4194 Dipole moment in unit cell = 0.0000 0.0000 2.0853 D Electric field for dipole correction = -0.000000 -0.000000 -0.001005 Ry/Bohr/e siesta: 17 -92226.8844 -92226.8806 -92226.9025 0.0007 -3.4203 Dipole moment in unit cell = 0.0000 0.0000 2.0826 D Electric field for dipole correction = -0.000000 -0.000000 -0.001004 Ry/Bohr/e siesta: 18 -92226.8845 -92226.8811 -92226.9029 0.0008 -3.4196 Dipole moment in unit cell = 0.0000 0.0000 2.0822 D Electric field for dipole correction = -0.000000 -0.000000 -0.001004 Ry/Bohr/e siesta: 19 -92226.8844 -92226.8833 -92226.9051 0.0004 -3.4201 Dipole moment in unit cell = 0.0000 0.0000 2.0818 D Electric field for dipole correction = -0.000000 -0.000000 -0.001003 Ry/Bohr/e siesta: E_KS(eV) = -92226.8835 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 7.467521 -7.811179 -1.197231 ---------------------------------------- Max 3.815661 Res 0.517478 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 3.815661 constrained Stress-tensor-Voigt (kbar): -38.38 -43.77 -28.43 -0.48 -0.07 -0.97 (Free)E + p*V (eV/cell) -92156.9620 Target enthalpy (eV/cell) -92226.9053 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 11.200 0.438 0.216 1.979 1.979 1.969 1.982 1.968 0.007 0.004 0.001 0.003 0.008 0.232 0.183 0.230 2 11.212 0.427 0.230 1.978 1.976 1.969 1.978 1.968 0.007 0.003 0.002 0.004 0.008 0.242 0.190 0.229 3 11.206 0.445 0.215 1.979 1.979 1.970 1.981 1.969 0.007 0.004 0.002 0.003 0.008 0.233 0.182 0.229 4 11.287 0.245 0.405 1.975 1.974 1.949 1.967 1.963 0.011 0.005 0.004 0.006 0.012 0.259 0.262 0.249 5 11.201 0.438 0.216 1.979 1.979 1.969 1.982 1.968 0.007 0.004 0.001 0.003 0.008 0.232 0.184 0.230 6 11.205 0.421 0.231 1.978 1.976 1.969 1.977 1.968 0.007 0.003 0.002 0.004 0.008 0.242 0.189 0.228 13 11.182 0.333 0.239 1.980 1.973 1.977 1.982 1.971 0.004 0.006 0.006 0.003 0.005 0.237 0.242 0.223 15 11.188 0.351 0.227 1.981 1.974 1.978 1.982 1.973 0.004 0.006 0.006 0.004 0.006 0.236 0.241 0.221 17 11.183 0.345 0.230 1.981 1.974 1.978 1.982 1.972 0.004 0.006 0.006 0.003 0.006 0.237 0.240 0.221 19 11.199 0.355 0.230 1.981 1.975 1.977 1.981 1.972 0.004 0.006 0.006 0.004 0.005 0.231 0.243 0.228 21 11.183 0.335 0.238 1.980 1.973 1.977 1.982 1.972 0.004 0.006 0.006 0.003 0.005 0.238 0.243 0.221 23 11.198 0.356 0.230 1.981 1.975 1.977 1.981 1.972 0.004 0.006 0.006 0.004 0.005 0.231 0.243 0.227 25 11.170 0.285 0.277 1.978 1.973 1.976 1.979 1.972 0.005 0.004 0.005 0.004 0.007 0.241 0.232 0.231 26 11.172 0.323 0.247 1.980 1.975 1.976 1.980 1.973 0.005 0.005 0.005 0.004 0.006 0.234 0.227 0.231 27 11.166 0.318 0.249 1.979 1.975 1.976 1.980 1.973 0.005 0.005 0.006 0.004 0.006 0.231 0.229 0.228 28 11.174 0.324 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 0.232 29 11.171 0.286 0.277 1.978 1.973 1.976 1.979 1.973 0.006 0.004 0.005 0.004 0.006 0.242 0.231 0.231 30 11.174 0.324 0.247 1.980 1.974 1.976 1.980 1.973 0.005 0.005 0.005 0.004 0.006 0.234 0.226 0.232 37 11.151 0.300 0.255 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.232 0.229 0.225 39 11.158 0.306 0.253 1.980 1.975 1.975 1.980 1.974 0.004 0.005 0.005 0.004 0.005 0.231 0.231 0.227 41 11.152 0.300 0.255 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.232 0.230 0.225 43 11.159 0.307 0.252 1.980 1.975 1.975 1.980 1.974 0.004 0.005 0.005 0.004 0.005 0.231 0.232 0.227 45 11.156 0.303 0.254 1.980 1.975 1.975 1.980 1.974 0.004 0.005 0.006 0.004 0.005 0.233 0.231 0.226 47 11.157 0.306 0.253 1.980 1.975 1.975 1.980 1.974 0.004 0.005 0.005 0.004 0.006 0.231 0.231 0.227 49 11.164 0.305 0.256 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.005 0.004 0.005 0.237 0.230 0.227 50 11.163 0.307 0.254 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.005 0.004 0.006 0.236 0.229 0.227 51 11.164 0.305 0.256 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.005 0.004 0.005 0.237 0.230 0.227 52 11.163 0.306 0.254 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.005 0.004 0.006 0.236 0.229 0.227 53 11.166 0.309 0.254 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.005 0.004 0.006 0.237 0.229 0.227 54 11.163 0.307 0.254 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.005 0.004 0.006 0.236 0.229 0.227 61 11.152 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 0.230 0.228 0.230 65 11.153 0.301 0.256 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.230 0.227 0.230 67 11.153 0.301 0.256 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.230 0.227 0.230 69 11.152 0.301 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 0.245 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 0.219 75 11.192 0.338 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 76 11.191 0.337 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.248 0.244 0.219 77 11.191 0.337 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.248 0.244 0.219 78 11.192 0.337 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.248 0.244 0.219 85 11.206 0.475 0.192 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.225 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 0.168 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 0.224 0.169 0.229 91 11.207 0.475 0.193 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 93 11.206 0.475 0.193 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.225 0.169 0.229 95 11.206 0.475 0.193 1.981 1.977 1.976 1.984 1.973 0.007 0.005 0.002 0.003 0.008 0.224 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.817 1.860 -0.041 1.716 1.884 1.682 -0.089 -0.144 -0.082 0.008 0.005 0.005 0.007 0.006 8 6.817 1.863 -0.043 1.718 1.886 1.672 -0.089 -0.144 -0.080 0.008 0.006 0.006 0.007 0.006 9 6.768 1.890 -0.053 1.751 1.778 1.642 -0.097 -0.112 -0.065 0.008 0.006 0.006 0.007 0.007 10 6.807 1.867 -0.043 1.718 1.874 1.668 -0.087 -0.142 -0.079 0.008 0.005 0.006 0.006 0.006 11 6.817 1.859 -0.041 1.715 1.884 1.683 -0.089 -0.144 -0.082 0.008 0.005 0.005 0.007 0.006 12 6.817 1.863 -0.043 1.717 1.887 1.672 -0.089 -0.144 -0.080 0.008 0.006 0.006 0.007 0.006 14 6.790 1.864 -0.043 1.723 1.734 1.777 -0.096 -0.099 -0.106 0.008 0.006 0.005 0.008 0.007 16 6.816 1.868 -0.048 1.738 1.734 1.800 -0.098 -0.101 -0.112 0.009 0.006 0.006 0.008 0.007 18 6.812 1.866 -0.046 1.754 1.717 1.795 -0.098 -0.099 -0.112 0.008 0.006 0.006 0.008 0.007 20 6.818 1.869 -0.049 1.742 1.738 1.794 -0.099 -0.102 -0.111 0.009 0.006 0.006 0.008 0.007 22 6.794 1.865 -0.044 1.721 1.737 1.783 -0.094 -0.101 -0.108 0.008 0.006 0.005 0.008 0.007 24 6.818 1.868 -0.049 1.742 1.738 1.794 -0.099 -0.102 -0.111 0.009 0.006 0.006 0.008 0.007 31 6.838 1.858 -0.046 1.768 1.781 1.766 -0.105 -0.113 -0.106 0.008 0.007 0.007 0.008 0.006 32 6.838 1.857 -0.046 1.766 1.779 1.770 -0.105 -0.113 -0.107 0.008 0.007 0.007 0.008 0.006 33 6.840 1.858 -0.046 1.769 1.782 1.766 -0.105 -0.113 -0.106 0.008 0.007 0.007 0.008 0.006 34 6.834 1.857 -0.046 1.773 1.772 1.765 -0.107 -0.112 -0.105 0.008 0.007 0.007 0.008 0.006 35 6.838 1.858 -0.046 1.768 1.780 1.766 -0.105 -0.113 -0.106 0.008 0.007 0.007 0.008 0.006 36 6.834 1.857 -0.046 1.772 1.772 1.765 -0.107 -0.112 -0.105 0.008 0.007 0.007 0.008 0.006 38 6.851 1.855 -0.046 1.765 1.779 1.787 -0.105 -0.110 -0.112 0.009 0.007 0.007 0.009 0.006 40 6.844 1.856 -0.046 1.766 1.772 1.783 -0.106 -0.109 -0.110 0.009 0.007 0.006 0.009 0.006 42 6.850 1.856 -0.046 1.765 1.779 1.787 -0.105 -0.110 -0.112 0.009 0.007 0.007 0.009 0.006 44 6.844 1.856 -0.046 1.767 1.772 1.783 -0.106 -0.109 -0.110 0.009 0.007 0.006 0.009 0.006 46 6.837 1.855 -0.044 1.759 1.769 1.785 -0.103 -0.109 -0.111 0.009 0.007 0.006 0.008 0.006 48 6.844 1.856 -0.046 1.766 1.772 1.783 -0.106 -0.109 -0.110 0.009 0.007 0.006 0.009 0.006 55 6.844 1.855 -0.045 1.771 1.771 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 1.771 1.769 1.782 -0.108 -0.108 -0.110 0.009 0.007 0.007 0.008 0.006 57 6.844 1.855 -0.045 1.771 1.770 1.781 -0.107 -0.108 -0.110 0.009 0.007 0.007 0.008 0.006 58 6.845 1.855 -0.045 1.772 1.770 1.782 -0.108 -0.108 -0.110 0.009 0.007 0.007 0.008 0.006 59 6.844 1.855 -0.045 1.772 1.770 1.781 -0.108 -0.108 -0.110 0.009 0.007 0.007 0.008 0.006 60 6.844 1.855 -0.045 1.771 1.769 1.783 -0.108 -0.108 -0.110 0.009 0.007 0.007 0.008 0.006 62 6.843 1.857 -0.047 1.768 1.781 1.773 -0.106 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.844 1.858 -0.047 1.768 1.782 1.773 -0.106 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.844 1.858 -0.047 1.768 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 6.843 1.857 -0.047 1.768 1.781 1.773 -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 1.877 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 1.876 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 1.877 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 -0.037 1.713 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 2.741 1.867 0.005 0.099 0.477 0.147 -0.000 0.051 -0.001 0.006 0.019 0.025 0.029 0.015 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 874 MB siesta: ============================== Begin CG move = 9 ============================== outcoor: Atomic coordinates (fractional): 0.99854284 0.66384890 0.37389747 1 1 Zn 0.49850913 0.66437209 0.37453375 1 2 Zn 0.99855170 0.33039306 0.37385316 1 3 Zn 0.50350692 0.33105895 0.36050381 1 4 Zn 0.99855282 0.99690015 0.37390735 1 5 Zn 0.49854459 0.99633954 0.37451771 1 6 Zn 0.67915202 0.66355757 0.37604501 2 7 O 0.17951429 0.66378939 0.37596563 2 8 O 0.67679075 0.33087787 0.37698034 2 9 O 0.18010698 0.33073174 0.37623125 2 10 O 0.67912563 0.99795081 0.37604354 2 11 O 0.17952697 0.99770129 0.37596328 2 12 O 0.23556105 0.16299667 0.34586591 1 13 Zn 0.42750163 0.15273352 0.34376828 2 14 O 0.73687563 0.83030066 0.34582861 1 15 Zn 0.93107511 0.83084652 0.34570791 2 16 O 0.23665448 0.83028747 0.34584798 1 17 Zn 0.43125232 0.83087366 0.34563442 2 18 O 0.73818933 0.49886925 0.34566830 1 19 Zn 0.93102009 0.49722192 0.34574251 2 20 O 0.23560663 0.49759936 0.34584589 1 21 Zn 0.42816884 0.50709908 0.34400483 2 22 O 0.73814905 0.16203148 0.34567440 1 23 Zn 0.93101610 0.16448086 0.34574995 2 24 O 0.49282699 0.16207012 0.28005276 1 25 Zn 0.99288730 0.83035450 0.28095131 1 26 Zn 0.49279989 0.83035669 0.28094903 1 27 Zn 0.99285867 0.49709349 0.28089180 1 28 Zn 0.49282860 0.49861723 0.28008773 1 29 Zn 0.99285493 0.16364701 0.28089341 1 30 Zn 0.18235656 0.16428508 0.28104284 2 31 O 0.68211026 0.83077872 0.28100347 2 32 O 0.18215161 0.83077968 0.28096470 2 33 O 0.68177865 0.49687466 0.28118398 2 34 O 0.18234335 0.49726453 0.28103706 2 35 O 0.68177540 0.16468161 0.28119168 2 36 O 0.24118002 0.99686773 0.25015632 1 37 Zn 0.43212991 0.99766772 0.25054976 2 38 O 0.74142908 0.66396970 0.25008912 1 39 Zn 0.93191394 0.66402112 0.25055071 2 40 O 0.24118059 0.66383961 0.25015044 1 41 Zn 0.43211557 0.66391613 0.25055424 2 42 O 0.74169326 0.33037631 0.24996049 1 43 Zn 0.93191355 0.33077800 0.25055668 2 44 O 0.24085186 0.33036021 0.25008254 1 45 Zn 0.43217911 0.33077015 0.25075738 2 46 O 0.74142696 0.99673405 0.25009599 1 47 Zn 0.93191336 0.99754596 0.25055008 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 0.49062501 0.33546951 0.44579369 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 3.3265 D Electric field for dipole correction = -0.000000 -0.000000 -0.001603 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92227.3945 -92227.0410 -92227.0628 0.2345 -3.5398 Dipole moment in unit cell = -0.0000 -0.0000 -7.2496 D Electric field for dipole correction = 0.000000 0.000000 0.003494 Ry/Bohr/e siesta: 2 -92231.0020 -92226.6534 -92226.6862 0.2854 -4.1034 Dipole moment in unit cell = 0.0000 0.0000 1.7156 D Electric field for dipole correction = -0.000000 -0.000000 -0.000827 Ry/Bohr/e siesta: 3 -92227.3361 -92227.0866 -92227.1087 0.0848 -3.3468 Dipole moment in unit cell = 0.0000 0.0000 1.7068 D Electric field for dipole correction = -0.000000 -0.000000 -0.000823 Ry/Bohr/e siesta: 4 -92227.3329 -92227.0897 -92227.1041 0.0810 -3.3497 Dipole moment in unit cell = 0.0000 0.0000 2.1498 D Electric field for dipole correction = -0.000000 -0.000000 -0.001036 Ry/Bohr/e siesta: 5 -92227.3060 -92227.1433 -92227.1577 0.0873 -3.5140 Dipole moment in unit cell = 0.0000 0.0000 2.1421 D Electric field for dipole correction = -0.000000 -0.000000 -0.001032 Ry/Bohr/e siesta: 6 -92227.3128 -92227.1445 -92227.1664 0.0964 -3.5249 Dipole moment in unit cell = 0.0000 0.0000 2.0803 D Electric field for dipole correction = -0.000000 -0.000000 -0.001003 Ry/Bohr/e siesta: 7 -92227.3057 -92227.1514 -92227.1735 0.0846 -3.5045 Dipole moment in unit cell = 0.0000 0.0000 1.8810 D Electric field for dipole correction = -0.000000 -0.000000 -0.000907 Ry/Bohr/e siesta: 8 -92227.2901 -92227.2307 -92227.2523 0.0228 -3.4167 Dipole moment in unit cell = 0.0000 0.0000 2.1510 D Electric field for dipole correction = -0.000000 -0.000000 -0.001037 Ry/Bohr/e siesta: 9 -92227.2852 -92227.2328 -92227.2546 0.0357 -3.4581 Dipole moment in unit cell = 0.0000 0.0000 2.1466 D Electric field for dipole correction = -0.000000 -0.000000 -0.001035 Ry/Bohr/e siesta: 10 -92227.2806 -92227.2461 -92227.2713 0.0196 -3.4506 Dipole moment in unit cell = 0.0000 0.0000 2.1767 D Electric field for dipole correction = -0.000000 -0.000000 -0.001049 Ry/Bohr/e siesta: 11 -92227.2797 -92227.2576 -92227.2813 0.0055 -3.4474 Dipole moment in unit cell = 0.0000 0.0000 2.1629 D Electric field for dipole correction = -0.000000 -0.000000 -0.001042 Ry/Bohr/e siesta: 12 -92227.2791 -92227.2640 -92227.2868 0.0128 -3.4517 Dipole moment in unit cell = 0.0000 0.0000 2.1188 D Electric field for dipole correction = -0.000000 -0.000000 -0.001021 Ry/Bohr/e siesta: 13 -92227.2794 -92227.2697 -92227.2928 0.0043 -3.4413 Dipole moment in unit cell = 0.0000 0.0000 2.1013 D Electric field for dipole correction = -0.000000 -0.000000 -0.001013 Ry/Bohr/e siesta: 14 -92227.2797 -92227.2702 -92227.2929 0.0026 -3.4385 Dipole moment in unit cell = 0.0000 0.0000 2.1162 D Electric field for dipole correction = -0.000000 -0.000000 -0.001020 Ry/Bohr/e siesta: 15 -92227.2796 -92227.2743 -92227.2968 0.0020 -3.4400 Dipole moment in unit cell = 0.0000 0.0000 2.1212 D Electric field for dipole correction = -0.000000 -0.000000 -0.001022 Ry/Bohr/e siesta: 16 -92227.2795 -92227.2745 -92227.2970 0.0021 -3.4407 Dipole moment in unit cell = 0.0000 0.0000 2.1153 D Electric field for dipole correction = -0.000000 -0.000000 -0.001019 Ry/Bohr/e siesta: 17 -92227.2795 -92227.2783 -92227.3008 0.0004 -3.4394 Dipole moment in unit cell = 0.0000 0.0000 2.1141 D Electric field for dipole correction = -0.000000 -0.000000 -0.001019 Ry/Bohr/e siesta: E_KS(eV) = -92227.2779 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.809808 -8.495079 -1.413240 ---------------------------------------- Max 1.393286 Res 0.379413 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.021936 constrained Stress-tensor-Voigt (kbar): -33.57 -42.72 -30.47 -0.33 -0.08 -0.39 (Free)E + p*V (eV/cell) -92159.7754 Target enthalpy (eV/cell) -92227.3004 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 0.453 0.207 1.980 1.978 1.972 1.983 1.970 0.007 0.004 0.001 0.003 0.008 0.230 0.179 0.230 2 11.223 0.453 0.215 1.979 1.976 1.972 1.980 1.970 0.008 0.004 0.002 0.004 0.008 0.236 0.187 0.229 3 11.210 0.458 0.207 1.980 1.978 1.972 1.982 1.970 0.007 0.004 0.002 0.003 0.008 0.231 0.178 0.230 4 11.249 0.194 0.423 1.974 1.972 1.945 1.972 1.967 0.011 0.005 0.004 0.005 0.012 0.253 0.264 0.249 5 11.206 0.453 0.207 1.980 1.978 1.972 1.983 1.970 0.007 0.004 0.001 0.003 0.008 0.230 0.179 0.230 6 11.218 0.449 0.216 1.979 1.976 1.972 1.980 1.970 0.007 0.004 0.002 0.004 0.008 0.236 0.186 0.229 13 11.187 0.337 0.237 1.980 1.974 1.977 1.981 1.972 0.004 0.006 0.006 0.003 0.005 0.241 0.244 0.220 15 11.189 0.349 0.228 1.981 1.974 1.977 1.981 1.973 0.004 0.006 0.006 0.004 0.005 0.239 0.242 0.221 17 11.188 0.345 0.230 1.981 1.974 1.978 1.981 1.973 0.004 0.006 0.006 0.003 0.005 0.240 0.242 0.220 19 11.198 0.352 0.231 1.981 1.975 1.977 1.981 1.972 0.004 0.006 0.006 0.004 0.005 0.235 0.244 0.226 21 11.188 0.338 0.236 1.980 1.974 1.977 1.981 1.972 0.004 0.006 0.006 0.003 0.005 0.241 0.244 0.219 23 11.198 0.352 0.231 1.981 1.975 1.977 1.981 1.972 0.004 0.006 0.006 0.004 0.005 0.235 0.244 0.226 25 11.169 0.286 0.276 1.978 1.973 1.976 1.979 1.973 0.005 0.004 0.005 0.004 0.006 0.242 0.229 0.232 26 11.167 0.317 0.250 1.980 1.975 1.976 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.227 0.231 27 11.163 0.314 0.251 1.980 1.975 1.976 1.980 1.973 0.005 0.005 0.006 0.005 0.006 0.232 0.227 0.229 28 11.168 0.318 0.250 1.980 1.974 1.976 1.980 1.974 0.005 0.005 0.005 0.004 0.006 0.234 0.226 0.231 29 11.170 0.287 0.276 1.978 1.973 1.976 1.979 1.973 0.005 0.004 0.005 0.004 0.006 0.242 0.228 0.232 30 11.168 0.318 0.250 1.980 1.974 1.976 1.980 1.974 0.005 0.005 0.005 0.004 0.006 0.234 0.226 0.231 37 11.154 0.300 0.256 1.980 1.975 1.975 1.980 1.974 0.004 0.005 0.005 0.004 0.006 0.232 0.230 0.225 39 11.157 0.304 0.254 1.980 1.975 1.975 1.980 1.974 0.004 0.005 0.005 0.004 0.005 0.232 0.231 0.227 41 11.154 0.300 0.256 1.980 1.975 1.975 1.980 1.974 0.004 0.005 0.005 0.004 0.005 0.232 0.230 0.225 43 11.159 0.305 0.254 1.980 1.975 1.975 1.980 1.974 0.004 0.005 0.005 0.004 0.005 0.231 0.232 0.227 45 11.158 0.304 0.255 1.980 1.975 1.975 1.980 1.974 0.004 0.005 0.005 0.004 0.005 0.233 0.232 0.225 47 11.157 0.304 0.254 1.980 1.975 1.975 1.980 1.974 0.004 0.005 0.005 0.004 0.006 0.232 0.231 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 0.005 0.236 0.230 0.227 50 11.161 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 11.162 0.304 0.256 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.005 0.004 0.005 0.236 0.230 0.227 52 11.161 0.304 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 11.163 0.306 0.255 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.005 0.004 0.006 0.237 0.229 0.227 54 11.161 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 11.152 0.300 0.256 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.230 0.227 0.230 63 11.152 0.300 0.256 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.230 0.228 0.230 65 11.152 0.300 0.256 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.230 0.227 0.230 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 0.230 0.227 0.230 69 11.152 0.300 0.256 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.230 0.227 0.230 71 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 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 0.244 0.218 75 11.191 0.337 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.248 0.244 0.219 76 11.191 0.337 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.248 0.244 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 11.191 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 11.206 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 0.474 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 0.474 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 0.225 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.805 1.861 -0.040 1.716 1.881 1.673 -0.088 -0.143 -0.084 0.008 0.005 0.005 0.006 0.006 8 6.806 1.863 -0.041 1.716 1.884 1.666 -0.087 -0.143 -0.083 0.008 0.005 0.005 0.006 0.006 9 6.754 1.887 -0.049 1.741 1.780 1.643 -0.092 -0.113 -0.074 0.007 0.005 0.006 0.006 0.006 10 6.798 1.866 -0.041 1.719 1.871 1.663 -0.087 -0.141 -0.082 0.008 0.005 0.005 0.006 0.006 11 6.805 1.861 -0.040 1.715 1.881 1.673 -0.088 -0.143 -0.084 0.008 0.005 0.005 0.006 0.006 12 6.806 1.863 -0.041 1.716 1.884 1.666 -0.087 -0.143 -0.083 0.008 0.005 0.005 0.006 0.006 14 6.810 1.866 -0.047 1.726 1.743 1.796 -0.096 -0.103 -0.111 0.009 0.007 0.006 0.009 0.007 16 6.821 1.869 -0.049 1.745 1.729 1.804 -0.100 -0.101 -0.113 0.009 0.006 0.006 0.008 0.007 18 6.817 1.867 -0.047 1.752 1.719 1.803 -0.100 -0.099 -0.112 0.009 0.006 0.006 0.008 0.007 20 6.822 1.869 -0.049 1.748 1.732 1.800 -0.101 -0.102 -0.112 0.009 0.006 0.006 0.008 0.007 22 6.811 1.866 -0.048 1.725 1.744 1.799 -0.095 -0.104 -0.112 0.009 0.007 0.006 0.009 0.007 24 6.821 1.869 -0.049 1.748 1.732 1.800 -0.101 -0.102 -0.112 0.009 0.006 0.006 0.008 0.007 31 6.840 1.858 -0.047 1.769 1.781 1.768 -0.105 -0.113 -0.107 0.008 0.007 0.007 0.008 0.006 32 6.840 1.857 -0.046 1.768 1.780 1.771 -0.105 -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 6.838 1.857 -0.046 1.773 1.776 1.766 -0.107 -0.112 -0.106 0.008 0.007 0.007 0.008 0.006 35 6.840 1.858 -0.047 1.769 1.780 1.768 -0.106 -0.112 -0.107 0.008 0.007 0.007 0.008 0.006 36 6.838 1.857 -0.046 1.773 1.775 1.766 -0.107 -0.112 -0.106 0.008 0.007 0.007 0.008 0.006 38 6.848 1.855 -0.046 1.766 1.777 1.786 -0.105 -0.109 -0.112 0.009 0.007 0.007 0.009 0.006 40 6.844 1.855 -0.046 1.767 1.772 1.783 -0.106 -0.109 -0.110 0.009 0.007 0.007 0.009 0.006 42 6.848 1.856 -0.046 1.766 1.776 1.786 -0.105 -0.109 -0.112 0.009 0.007 0.007 0.009 0.006 44 6.844 1.855 -0.046 1.768 1.772 1.783 -0.106 -0.109 -0.110 0.009 0.007 0.007 0.009 0.006 46 6.839 1.855 -0.045 1.762 1.769 1.785 -0.104 -0.109 -0.111 0.009 0.007 0.007 0.009 0.006 48 6.844 1.855 -0.046 1.767 1.772 1.783 -0.106 -0.109 -0.110 0.009 0.007 0.007 0.009 0.006 55 6.844 1.855 -0.045 1.771 1.770 1.782 -0.107 -0.108 -0.110 0.009 0.007 0.007 0.008 0.006 56 6.844 1.855 -0.045 1.772 1.769 1.783 -0.108 -0.108 -0.110 0.009 0.007 0.007 0.008 0.006 57 6.844 1.855 -0.045 1.771 1.770 1.782 -0.107 -0.108 -0.110 0.009 0.007 0.007 0.008 0.006 58 6.845 1.855 -0.045 1.772 1.770 1.782 -0.108 -0.108 -0.110 0.009 0.007 0.007 0.008 0.006 59 6.845 1.855 -0.045 1.772 1.770 1.782 -0.108 -0.108 -0.110 0.009 0.007 0.007 0.008 0.006 60 6.844 1.855 -0.045 1.771 1.769 1.783 -0.108 -0.108 -0.110 0.009 0.007 0.007 0.008 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 1.858 -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 1.769 1.783 1.772 -0.106 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.844 1.858 -0.047 1.769 1.782 1.772 -0.106 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.844 1.857 -0.047 1.769 1.782 1.772 -0.106 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.844 1.857 -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 -0.102 -0.114 0.009 0.007 0.007 0.009 0.007 86 6.777 1.865 -0.037 1.713 1.877 1.642 -0.084 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 88 6.777 1.865 -0.038 1.713 1.877 1.643 -0.084 -0.140 -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 2.754 1.862 0.005 0.133 0.451 0.153 0.002 0.052 -0.003 0.006 0.020 0.025 0.031 0.016 mulliken: Qtot = 867.000 cgvc: Finished line minimization 2. Mean atomic displacement = 0.0578 * Maximum dynamic memory allocated = 877 MB siesta: ============================== Begin CG move = 10 ============================== outcoor: Atomic coordinates (fractional): 0.99962576 0.66305502 0.37229330 1 1 Zn 0.49902206 0.66624881 0.37361276 1 2 Zn 1.00048789 0.32930741 0.37228919 1 3 Zn 0.50107230 0.32828337 0.35920088 1 4 Zn 0.99967857 0.99558627 0.37230757 1 5 Zn 0.49935322 0.99227624 0.37365374 1 6 Zn 0.68200960 0.66265415 0.37817213 2 7 O 0.18110081 0.66350721 0.37805982 2 8 O 0.68082835 0.33027569 0.38014688 2 9 O 0.18274047 0.32990940 0.37841674 2 10 O 0.68213940 0.99699545 0.37817185 2 11 O 0.18091878 0.99577898 0.37810654 2 12 O 0.23158473 0.16237791 0.34686527 1 13 Zn 0.42464473 0.15256587 0.34357429 2 14 O 0.73308197 0.82933589 0.34698090 1 15 Zn 0.92859553 0.82997323 0.34698121 2 16 O 0.23373251 0.82925709 0.34694158 1 17 Zn 0.42948501 0.82968700 0.34709371 2 18 O 0.73574274 0.49890942 0.34689864 1 19 Zn 0.92887629 0.49627291 0.34705952 2 20 O 0.23159860 0.49625523 0.34688615 1 21 Zn 0.42442489 0.50751758 0.34371378 2 22 O 0.73565905 0.16087120 0.34691008 1 23 Zn 0.92885833 0.16377325 0.34705666 2 24 O 0.49408908 0.16061730 0.27946987 1 25 Zn 0.99436053 0.82925518 0.28130728 1 26 Zn 0.49365036 0.82931670 0.28149036 1 27 Zn 0.99465492 0.49592183 0.28113584 1 28 Zn 0.49408047 0.49898286 0.27942581 1 29 Zn 0.99468804 0.16258261 0.28114789 1 30 Zn 0.18343888 0.16337344 0.28155326 2 31 O 0.68399397 0.82975535 0.28175417 2 32 O 0.18364730 0.82976324 0.28162396 2 33 O 0.68377652 0.49538890 0.28213882 2 34 O 0.18349220 0.49632446 0.28157752 2 35 O 0.68393724 0.16426249 0.28213400 2 36 O 0.24220037 0.99589532 0.25042315 1 37 Zn 0.43227293 0.99453858 0.25035080 2 38 O 0.74251139 0.66264163 0.25019742 1 39 Zn 0.93243450 0.66307265 0.25104916 2 40 O 0.24214721 0.66249889 0.25039739 1 41 Zn 0.43227570 0.66491409 0.25042690 2 42 O 0.74326253 0.32914335 0.24983485 1 43 Zn 0.93264200 0.32985464 0.25104239 2 44 O 0.24134874 0.32912792 0.25024668 1 45 Zn 0.43280375 0.32994067 0.25134991 2 46 O 0.74249978 0.99573219 0.25022424 1 47 Zn 0.93244572 0.99657707 0.25105077 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 0.49529922 0.33559602 0.44644766 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 -0.4462 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 -92228.3019 -92226.8172 -92226.8398 0.2156 -3.5169 Dipole moment in unit cell = 0.0000 0.0000 28.1153 D Electric field for dipole correction = -0.000000 -0.000000 -0.013551 Ry/Bohr/e siesta: 2 -92329.2225 -92223.2411 -92223.2498 3.0270 -1.6680 Dipole moment in unit cell = 0.0000 0.0000 0.0706 D Electric field for dipole correction = -0.000000 -0.000000 -0.000034 Ry/Bohr/e siesta: 3 -92228.1493 -92226.8304 -92226.9119 0.1877 -3.4840 Dipole moment in unit cell = 0.0000 0.0000 1.9246 D Electric field for dipole correction = -0.000000 -0.000000 -0.000928 Ry/Bohr/e siesta: 4 -92227.8636 -92226.8527 -92226.8616 0.0610 -3.5740 Dipole moment in unit cell = 0.0000 0.0000 1.8932 D Electric field for dipole correction = -0.000000 -0.000000 -0.000912 Ry/Bohr/e siesta: 5 -92227.8566 -92226.8597 -92226.8793 0.0600 -3.5663 Dipole moment in unit cell = 0.0000 0.0000 0.9729 D Electric field for dipole correction = -0.000000 -0.000000 -0.000469 Ry/Bohr/e siesta: 6 -92227.7853 -92227.0859 -92227.1053 0.0652 -3.3523 Dipole moment in unit cell = 0.0000 0.0000 1.3427 D Electric field for dipole correction = -0.000000 -0.000000 -0.000647 Ry/Bohr/e siesta: 7 -92227.7623 -92227.0737 -92227.0884 0.0317 -3.3846 Dipole moment in unit cell = 0.0000 0.0000 1.5429 D Electric field for dipole correction = -0.000000 -0.000000 -0.000744 Ry/Bohr/e siesta: 8 -92227.7561 -92227.0864 -92227.1057 0.0340 -3.4066 Dipole moment in unit cell = 0.0000 0.0000 1.7633 D Electric field for dipole correction = -0.000000 -0.000000 -0.000850 Ry/Bohr/e siesta: 9 -92227.7424 -92227.3176 -92227.3387 0.0199 -3.4053 Dipole moment in unit cell = 0.0000 0.0000 1.7743 D Electric field for dipole correction = -0.000000 -0.000000 -0.000855 Ry/Bohr/e siesta: 10 -92227.7437 -92227.3332 -92227.3491 0.0205 -3.4064 Dipole moment in unit cell = 0.0000 0.0000 1.5867 D Electric field for dipole correction = -0.000000 -0.000000 -0.000765 Ry/Bohr/e siesta: 11 -92227.7346 -92227.5825 -92227.5982 0.0054 -3.4190 Dipole moment in unit cell = 0.0000 0.0000 1.6395 D Electric field for dipole correction = -0.000000 -0.000000 -0.000790 Ry/Bohr/e siesta: 12 -92227.7337 -92227.5858 -92227.6028 0.0033 -3.4263 Dipole moment in unit cell = 0.0000 0.0000 1.5962 D Electric field for dipole correction = -0.000000 -0.000000 -0.000769 Ry/Bohr/e siesta: 13 -92227.7336 -92227.6340 -92227.6515 0.0083 -3.4175 Dipole moment in unit cell = 0.0000 0.0000 1.6746 D Electric field for dipole correction = -0.000000 -0.000000 -0.000807 Ry/Bohr/e siesta: 14 -92227.7321 -92227.6469 -92227.6638 0.0029 -3.4269 Dipole moment in unit cell = 0.0000 0.0000 1.6908 D Electric field for dipole correction = -0.000000 -0.000000 -0.000815 Ry/Bohr/e siesta: 15 -92227.7319 -92227.6804 -92227.6981 0.0027 -3.4268 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: 16 -92227.7320 -92227.6955 -92227.7131 0.0011 -3.4254 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: 17 -92227.7319 -92227.7216 -92227.7392 0.0006 -3.4249 Dipole moment in unit cell = 0.0000 0.0000 1.7005 D Electric field for dipole correction = -0.000000 -0.000000 -0.000820 Ry/Bohr/e siesta: 18 -92227.7318 -92227.7263 -92227.7438 0.0004 -3.4251 Dipole moment in unit cell = 0.0000 0.0000 1.6991 D Electric field for dipole correction = -0.000000 -0.000000 -0.000819 Ry/Bohr/e siesta: E_KS(eV) = -92227.7314 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 6.574714 -6.786057 0.651013 ---------------------------------------- Max 1.387907 Res 0.365442 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.676247 constrained Stress-tensor-Voigt (kbar): -30.93 -43.58 -28.11 -0.57 -0.34 -0.60 (Free)E + p*V (eV/cell) -92162.8429 Target enthalpy (eV/cell) -92227.7489 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 11.200 0.442 0.215 1.979 1.980 1.970 1.982 1.970 0.007 0.004 0.001 0.003 0.008 0.231 0.180 0.229 2 11.221 0.450 0.219 1.979 1.977 1.971 1.980 1.971 0.007 0.003 0.002 0.003 0.008 0.238 0.185 0.227 3 11.206 0.450 0.214 1.978 1.980 1.970 1.982 1.970 0.007 0.004 0.001 0.003 0.008 0.232 0.178 0.228 4 11.277 0.253 0.392 1.973 1.974 1.950 1.974 1.970 0.010 0.005 0.004 0.005 0.012 0.257 0.253 0.246 5 11.199 0.441 0.215 1.979 1.980 1.970 1.982 1.970 0.007 0.004 0.001 0.003 0.008 0.231 0.180 0.228 6 11.221 0.453 0.217 1.979 1.978 1.972 1.980 1.971 0.007 0.003 0.002 0.003 0.008 0.237 0.184 0.227 13 11.196 0.341 0.239 1.981 1.973 1.977 1.982 1.972 0.003 0.006 0.006 0.003 0.005 0.243 0.243 0.221 15 11.193 0.343 0.234 1.982 1.973 1.977 1.982 1.972 0.003 0.006 0.007 0.003 0.005 0.240 0.242 0.223 17 11.190 0.340 0.236 1.982 1.973 1.977 1.982 1.973 0.003 0.006 0.006 0.003 0.005 0.243 0.242 0.219 19 11.199 0.352 0.232 1.981 1.973 1.976 1.981 1.972 0.003 0.006 0.007 0.004 0.005 0.236 0.243 0.227 21 11.195 0.339 0.240 1.981 1.973 1.977 1.982 1.972 0.003 0.006 0.006 0.003 0.005 0.243 0.243 0.222 23 11.201 0.353 0.232 1.981 1.973 1.976 1.981 1.971 0.003 0.006 0.007 0.004 0.005 0.236 0.243 0.227 25 11.181 0.300 0.271 1.978 1.973 1.977 1.980 1.973 0.005 0.004 0.005 0.004 0.007 0.243 0.230 0.232 26 11.178 0.328 0.246 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.005 0.004 0.006 0.235 0.228 0.231 27 11.171 0.322 0.249 1.980 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.006 0.233 0.226 0.229 28 11.179 0.327 0.247 1.979 1.975 1.977 1.980 1.973 0.005 0.005 0.005 0.004 0.006 0.236 0.227 0.231 29 11.181 0.300 0.271 1.978 1.973 1.977 1.979 1.973 0.006 0.004 0.005 0.004 0.007 0.242 0.230 0.232 30 11.179 0.327 0.247 1.979 1.975 1.977 1.980 1.973 0.005 0.005 0.005 0.004 0.006 0.236 0.228 0.231 37 11.155 0.306 0.253 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.231 0.230 0.225 39 11.163 0.315 0.248 1.980 1.975 1.975 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.231 0.231 0.227 41 11.154 0.305 0.253 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.231 0.230 0.225 43 11.162 0.313 0.249 1.980 1.975 1.975 1.980 1.974 0.004 0.005 0.006 0.004 0.005 0.231 0.232 0.227 45 11.160 0.311 0.251 1.980 1.975 1.975 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.232 0.231 0.225 47 11.162 0.315 0.248 1.980 1.975 1.975 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.231 0.231 0.227 49 11.162 0.303 0.257 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 11.165 0.311 0.252 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.005 0.004 0.006 0.236 0.229 0.227 51 11.162 0.303 0.257 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 11.165 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 0.227 53 11.169 0.312 0.253 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.005 0.004 0.006 0.238 0.228 0.227 54 11.165 0.311 0.252 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.005 0.004 0.006 0.236 0.229 0.227 61 11.154 0.302 0.256 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.230 0.228 0.230 63 11.153 0.302 0.255 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.228 0.230 65 11.153 0.302 0.256 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.230 0.227 0.230 67 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 0.229 0.228 0.230 69 11.154 0.302 0.256 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.230 0.228 0.230 71 11.153 0.301 0.257 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.230 0.227 0.230 73 11.191 0.337 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 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 0.338 0.235 1.980 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 0.337 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 0.477 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 0.476 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 0.477 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 6.799 1.870 -0.043 1.709 1.876 1.667 -0.085 -0.143 -0.083 0.008 0.006 0.006 0.006 0.006 8 6.801 1.871 -0.044 1.710 1.878 1.664 -0.085 -0.143 -0.082 0.008 0.006 0.006 0.006 0.006 9 6.723 1.894 -0.047 1.725 1.751 1.641 -0.086 -0.104 -0.079 0.007 0.005 0.006 0.006 0.006 10 6.794 1.875 -0.045 1.710 1.865 1.664 -0.084 -0.141 -0.081 0.008 0.006 0.006 0.006 0.006 11 6.798 1.870 -0.043 1.708 1.876 1.666 -0.085 -0.142 -0.083 0.008 0.005 0.006 0.006 0.006 12 6.800 1.871 -0.044 1.710 1.877 1.664 -0.085 -0.143 -0.081 0.008 0.006 0.006 0.006 0.006 14 6.801 1.867 -0.046 1.716 1.747 1.787 -0.092 -0.104 -0.109 0.009 0.007 0.005 0.008 0.007 16 6.822 1.868 -0.049 1.734 1.743 1.802 -0.096 -0.103 -0.113 0.009 0.006 0.006 0.008 0.007 18 6.826 1.868 -0.049 1.745 1.731 1.807 -0.096 -0.101 -0.115 0.009 0.007 0.006 0.008 0.007 20 6.822 1.868 -0.049 1.737 1.747 1.796 -0.097 -0.104 -0.112 0.009 0.006 0.006 0.008 0.007 22 6.797 1.866 -0.045 1.716 1.744 1.785 -0.093 -0.103 -0.109 0.009 0.007 0.005 0.008 0.007 24 6.822 1.868 -0.049 1.737 1.747 1.795 -0.097 -0.104 -0.112 0.009 0.006 0.006 0.008 0.007 31 6.839 1.859 -0.047 1.771 1.777 1.766 -0.106 -0.113 -0.106 0.008 0.007 0.007 0.009 0.006 32 6.835 1.858 -0.046 1.768 1.773 1.769 -0.105 -0.111 -0.107 0.008 0.007 0.006 0.008 0.006 33 6.838 1.859 -0.047 1.771 1.778 1.766 -0.106 -0.112 -0.106 0.008 0.007 0.007 0.008 0.006 34 6.831 1.858 -0.046 1.774 1.767 1.764 -0.107 -0.110 -0.105 0.008 0.007 0.007 0.008 0.006 35 6.839 1.859 -0.047 1.771 1.777 1.766 -0.106 -0.112 -0.106 0.008 0.007 0.007 0.009 0.006 36 6.831 1.858 -0.046 1.774 1.767 1.765 -0.107 -0.110 -0.106 0.008 0.007 0.007 0.008 0.006 38 6.848 1.856 -0.046 1.767 1.776 1.783 -0.106 -0.109 -0.111 0.009 0.007 0.007 0.009 0.006 40 6.842 1.856 -0.045 1.767 1.771 1.781 -0.106 -0.109 -0.109 0.008 0.007 0.006 0.008 0.006 42 6.849 1.856 -0.047 1.768 1.777 1.785 -0.106 -0.109 -0.111 0.009 0.007 0.007 0.009 0.006 44 6.843 1.856 -0.046 1.767 1.772 1.781 -0.106 -0.109 -0.109 0.009 0.007 0.006 0.009 0.006 46 6.838 1.855 -0.045 1.757 1.774 1.784 -0.103 -0.110 -0.110 0.009 0.007 0.006 0.008 0.006 48 6.842 1.856 -0.045 1.767 1.771 1.781 -0.105 -0.109 -0.109 0.008 0.007 0.006 0.008 0.006 55 6.842 1.855 -0.045 1.770 1.769 1.780 -0.107 -0.108 -0.109 0.008 0.007 0.007 0.008 0.006 56 6.842 1.855 -0.045 1.771 1.767 1.782 -0.107 -0.107 -0.110 0.009 0.007 0.007 0.008 0.006 57 6.842 1.855 -0.045 1.770 1.769 1.780 -0.107 -0.108 -0.109 0.008 0.007 0.007 0.008 0.006 58 6.844 1.855 -0.045 1.773 1.768 1.781 -0.108 -0.107 -0.110 0.009 0.007 0.007 0.008 0.006 59 6.843 1.855 -0.045 1.772 1.768 1.781 -0.107 -0.108 -0.110 0.009 0.007 0.007 0.008 0.006 60 6.842 1.855 -0.045 1.771 1.767 1.782 -0.107 -0.108 -0.110 0.009 0.007 0.007 0.008 0.006 62 6.843 1.858 -0.047 1.768 1.781 1.773 -0.106 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.843 1.858 -0.047 1.768 1.782 1.773 -0.106 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.844 1.858 -0.047 1.768 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 1.768 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 1.773 -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 1.763 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 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 83 6.834 1.869 -0.051 1.763 1.722 1.814 -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 1.816 -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 1.642 -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 6.776 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 2.719 1.871 0.005 0.086 0.443 0.166 -0.001 0.048 -0.001 0.007 0.019 0.026 0.033 0.016 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 877 MB siesta: ============================== Begin CG move = 11 ============================== outcoor: Atomic coordinates (fractional): 1.00076572 0.66221931 0.37060464 1 1 Zn 0.49956201 0.66822438 0.37264325 1 2 Zn 1.00252606 0.32816458 0.37064284 1 3 Zn 0.49850944 0.32536160 0.35782931 1 4 Zn 1.00086360 0.99420318 0.37062353 1 5 Zn 0.50020444 0.98799891 0.37274426 1 6 Zn 0.68501768 0.66170314 0.38041129 2 7 O 0.18277090 0.66321018 0.38026432 2 8 O 0.68507863 0.32964179 0.38348022 2 9 O 0.18551267 0.32904374 0.38071734 2 10 O 0.68531191 0.99598978 0.38041226 2 11 O 0.18238391 0.99375542 0.38036270 2 12 O 0.22739897 0.16172657 0.34791727 1 13 Zn 0.42163736 0.15238938 0.34337009 2 14 O 0.72908848 0.82832031 0.34819387 1 15 Zn 0.92598534 0.82905394 0.34832158 2 16 O 0.23065663 0.82817244 0.34809280 1 17 Zn 0.42762462 0.82843785 0.34862986 2 18 O 0.73316728 0.49895171 0.34819378 1 19 Zn 0.92661958 0.49527391 0.34844589 2 20 O 0.22737946 0.49484031 0.34798121 1 21 Zn 0.42048374 0.50795811 0.34340739 2 22 O 0.73303790 0.15964981 0.34821084 1 23 Zn 0.92658690 0.16302836 0.34843220 2 24 O 0.49541765 0.15908797 0.27885627 1 25 Zn 0.99591136 0.82809796 0.28168200 1 26 Zn 0.49454562 0.82822193 0.28206021 1 27 Zn 0.99654578 0.49468846 0.28139274 1 28 Zn 0.49539828 0.49936775 0.27872902 1 29 Zn 0.99661771 0.16146214 0.28141576 1 30 Zn 0.18457821 0.16241379 0.28209056 2 31 O 0.68597690 0.82867808 0.28254440 2 32 O 0.18522176 0.82869327 0.28231795 2 33 O 0.68587962 0.49382487 0.28314395 2 34 O 0.18470156 0.49533487 0.28214644 2 35 O 0.68621294 0.16382130 0.28312596 2 36 O 0.24327446 0.99487169 0.25070404 1 37 Zn 0.43242347 0.99124462 0.25014135 2 38 O 0.74365070 0.66124361 0.25031142 1 39 Zn 0.93298249 0.66207422 0.25157386 2 40 O 0.24316473 0.66108756 0.25065735 1 41 Zn 0.43244425 0.66596462 0.25029285 2 42 O 0.74491445 0.32784545 0.24970259 1 43 Zn 0.93340882 0.32888265 0.25155369 2 44 O 0.24187180 0.32783073 0.25041946 1 45 Zn 0.43346129 0.32906749 0.25197365 2 46 O 0.74362910 0.99467756 0.25035924 1 47 Zn 0.93300612 0.99555715 0.25157783 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 0.50021963 0.33572920 0.44713607 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 -0.3830 D Electric field for dipole correction = 0.000000 0.000000 0.000185 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92228.1697 -92226.7076 -92226.7251 0.2004 -3.5715 Dipole moment in unit cell = 0.0000 0.0000 19.5321 D Electric field for dipole correction = -0.000000 -0.000000 -0.009414 Ry/Bohr/e siesta: 2 -92270.9912 -92224.8777 -92224.8863 2.3635 -2.3084 Dipole moment in unit cell = 0.0000 0.0000 0.0742 D Electric field for dipole correction = -0.000000 -0.000000 -0.000036 Ry/Bohr/e siesta: 3 -92228.0291 -92226.7385 -92226.8276 0.1741 -3.5407 Dipole moment in unit cell = 0.0000 0.0000 1.8344 D Electric field for dipole correction = -0.000000 -0.000000 -0.000884 Ry/Bohr/e siesta: 4 -92227.7747 -92226.8242 -92226.8329 0.0743 -3.6102 Dipole moment in unit cell = 0.0000 0.0000 1.7197 D Electric field for dipole correction = -0.000000 -0.000000 -0.000829 Ry/Bohr/e siesta: 5 -92227.7668 -92226.8292 -92226.8491 0.0606 -3.5911 Dipole moment in unit cell = 0.0000 0.0000 0.2160 D Electric field for dipole correction = -0.000000 -0.000000 -0.000104 Ry/Bohr/e siesta: 6 -92227.7542 -92226.9663 -92226.9852 0.1385 -3.4373 Dipole moment in unit cell = 0.0000 0.0000 1.0597 D Electric field for dipole correction = -0.000000 -0.000000 -0.000511 Ry/Bohr/e siesta: 7 -92227.6799 -92227.0193 -92227.0288 0.0338 -3.4293 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: 8 -92227.7001 -92227.0681 -92227.0855 0.0611 -3.3905 Dipole moment in unit cell = 0.0000 0.0000 1.3805 D Electric field for dipole correction = -0.000000 -0.000000 -0.000665 Ry/Bohr/e siesta: 9 -92227.6593 -92227.2559 -92227.2691 0.0153 -3.4306 Dipole moment in unit cell = 0.0000 0.0000 1.4665 D Electric field for dipole correction = -0.000000 -0.000000 -0.000707 Ry/Bohr/e siesta: 10 -92227.6628 -92227.3090 -92227.3242 0.0167 -3.4379 Dipole moment in unit cell = 0.0000 0.0000 1.1663 D Electric field for dipole correction = -0.000000 -0.000000 -0.000562 Ry/Bohr/e siesta: 11 -92227.6569 -92227.5136 -92227.5279 0.0264 -3.4347 Dipole moment in unit cell = 0.0000 0.0000 1.2625 D Electric field for dipole correction = -0.000000 -0.000000 -0.000608 Ry/Bohr/e siesta: 12 -92227.6550 -92227.5291 -92227.5423 0.0090 -3.4445 Dipole moment in unit cell = 0.0000 0.0000 1.1835 D Electric field for dipole correction = -0.000000 -0.000000 -0.000570 Ry/Bohr/e siesta: 13 -92227.6549 -92227.5552 -92227.5692 0.0181 -3.4379 Dipole moment in unit cell = 0.0000 0.0000 1.2662 D Electric field for dipole correction = -0.000000 -0.000000 -0.000610 Ry/Bohr/e siesta: 14 -92227.6524 -92227.5871 -92227.6008 0.0022 -3.4463 Dipole moment in unit cell = 0.0000 0.0000 1.2829 D Electric field for dipole correction = -0.000000 -0.000000 -0.000618 Ry/Bohr/e siesta: 15 -92227.6521 -92227.6018 -92227.6165 0.0030 -3.4470 Dipole moment in unit cell = 0.0000 0.0000 1.2797 D Electric field for dipole correction = -0.000000 -0.000000 -0.000617 Ry/Bohr/e siesta: 16 -92227.6522 -92227.6223 -92227.6371 0.0011 -3.4458 Dipole moment in unit cell = 0.0000 0.0000 1.2778 D Electric field for dipole correction = -0.000000 -0.000000 -0.000616 Ry/Bohr/e siesta: 17 -92227.6523 -92227.6350 -92227.6496 0.0012 -3.4445 Dipole moment in unit cell = 0.0000 0.0000 1.2901 D Electric field for dipole correction = -0.000000 -0.000000 -0.000622 Ry/Bohr/e siesta: 18 -92227.6521 -92227.6390 -92227.6536 0.0009 -3.4454 Dipole moment in unit cell = 0.0000 0.0000 1.2910 D Electric field for dipole correction = -0.000000 -0.000000 -0.000622 Ry/Bohr/e siesta: 19 -92227.6522 -92227.6495 -92227.6642 0.0004 -3.4453 Dipole moment in unit cell = 0.0000 0.0000 1.2918 D Electric field for dipole correction = -0.000000 -0.000000 -0.000623 Ry/Bohr/e siesta: E_KS(eV) = -92227.6498 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.800721 -4.379424 2.700233 ---------------------------------------- Max 1.587022 Res 0.438698 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.587022 constrained Stress-tensor-Voigt (kbar): -29.00 -44.32 -25.68 -0.90 -0.52 -0.58 (Free)E + p*V (eV/cell) -92165.0484 Target enthalpy (eV/cell) -92227.6645 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 11.202 0.436 0.222 1.977 1.981 1.968 1.981 1.970 0.007 0.004 0.001 0.002 0.008 0.233 0.182 0.228 2 11.225 0.450 0.222 1.977 1.978 1.971 1.979 1.972 0.007 0.003 0.002 0.003 0.008 0.240 0.184 0.227 3 11.210 0.446 0.220 1.977 1.981 1.969 1.981 1.971 0.007 0.004 0.001 0.002 0.009 0.235 0.181 0.227 4 11.307 0.315 0.361 1.972 1.975 1.954 1.976 1.971 0.010 0.006 0.003 0.005 0.011 0.261 0.243 0.244 5 11.201 0.435 0.222 1.977 1.981 1.968 1.981 1.970 0.007 0.004 0.001 0.002 0.008 0.233 0.182 0.228 6 11.227 0.460 0.218 1.977 1.979 1.972 1.980 1.972 0.007 0.003 0.002 0.003 0.008 0.237 0.183 0.226 13 11.209 0.346 0.242 1.982 1.972 1.976 1.983 1.971 0.003 0.006 0.007 0.003 0.005 0.246 0.242 0.224 15 11.201 0.340 0.242 1.983 1.972 1.976 1.983 1.971 0.003 0.006 0.007 0.003 0.005 0.242 0.242 0.227 17 11.196 0.337 0.243 1.983 1.972 1.977 1.982 1.972 0.003 0.006 0.007 0.003 0.005 0.246 0.242 0.219 19 11.202 0.353 0.233 1.982 1.972 1.975 1.981 1.971 0.003 0.006 0.007 0.004 0.005 0.237 0.242 0.228 21 11.205 0.340 0.244 1.982 1.972 1.976 1.982 1.971 0.003 0.006 0.007 0.003 0.005 0.246 0.242 0.225 23 11.206 0.356 0.233 1.982 1.972 1.975 1.982 1.971 0.003 0.006 0.007 0.004 0.005 0.237 0.242 0.229 25 11.194 0.314 0.266 1.978 1.974 1.977 1.980 1.973 0.006 0.004 0.005 0.004 0.007 0.243 0.231 0.233 26 11.190 0.337 0.244 1.979 1.975 1.977 1.981 1.973 0.005 0.004 0.005 0.004 0.007 0.237 0.230 0.231 27 11.179 0.329 0.248 1.980 1.974 1.978 1.980 1.974 0.005 0.005 0.006 0.005 0.006 0.235 0.225 0.230 28 11.190 0.334 0.247 1.979 1.975 1.977 1.981 1.973 0.005 0.004 0.005 0.004 0.007 0.238 0.229 0.231 29 11.192 0.313 0.266 1.977 1.974 1.977 1.980 1.973 0.006 0.004 0.005 0.004 0.007 0.242 0.232 0.232 30 11.189 0.334 0.247 1.979 1.975 1.977 1.981 1.973 0.005 0.004 0.005 0.004 0.007 0.238 0.229 0.231 37 11.157 0.313 0.249 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.230 0.229 0.225 39 11.169 0.327 0.243 1.981 1.975 1.975 1.980 1.974 0.004 0.006 0.006 0.005 0.006 0.230 0.230 0.228 41 11.155 0.311 0.250 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.230 0.229 0.224 43 11.166 0.322 0.245 1.981 1.975 1.975 1.980 1.974 0.004 0.005 0.006 0.005 0.005 0.230 0.231 0.228 45 11.163 0.319 0.247 1.980 1.975 1.976 1.980 1.974 0.004 0.006 0.006 0.004 0.006 0.230 0.231 0.226 47 11.168 0.327 0.242 1.981 1.975 1.975 1.980 1.974 0.004 0.006 0.006 0.005 0.006 0.230 0.230 0.228 49 11.162 0.302 0.258 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 0.318 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 0.227 51 11.162 0.303 0.258 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 0.250 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 53 11.175 0.319 0.250 1.980 1.975 1.977 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.239 0.228 0.227 54 11.169 0.318 0.249 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.236 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 0.229 63 11.155 0.305 0.255 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 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 0.304 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 0.305 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 11.155 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 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 11.209 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 6.788 1.879 -0.045 1.701 1.866 1.661 -0.082 -0.141 -0.083 0.008 0.006 0.006 0.006 0.005 8 6.790 1.880 -0.046 1.701 1.863 1.664 -0.083 -0.140 -0.081 0.008 0.006 0.006 0.006 0.005 9 6.690 1.898 -0.044 1.712 1.720 1.632 -0.080 -0.095 -0.079 0.006 0.005 0.006 0.005 0.005 10 6.785 1.886 -0.048 1.700 1.850 1.666 -0.081 -0.138 -0.082 0.008 0.006 0.006 0.006 0.005 11 6.785 1.879 -0.045 1.700 1.866 1.657 -0.082 -0.140 -0.082 0.008 0.006 0.006 0.006 0.005 12 6.789 1.881 -0.046 1.701 1.861 1.664 -0.083 -0.140 -0.081 0.008 0.006 0.006 0.006 0.005 14 6.790 1.869 -0.046 1.704 1.752 1.776 -0.088 -0.104 -0.108 0.008 0.006 0.005 0.008 0.007 16 6.819 1.868 -0.048 1.721 1.757 1.795 -0.091 -0.104 -0.113 0.009 0.006 0.005 0.008 0.007 18 6.834 1.870 -0.052 1.735 1.744 1.808 -0.090 -0.103 -0.117 0.009 0.007 0.006 0.009 0.008 20 6.819 1.868 -0.049 1.725 1.762 1.787 -0.093 -0.105 -0.111 0.009 0.006 0.005 0.008 0.007 22 6.780 1.866 -0.043 1.706 1.744 1.770 -0.091 -0.102 -0.106 0.008 0.006 0.005 0.008 0.006 24 6.819 1.868 -0.049 1.725 1.762 1.786 -0.093 -0.105 -0.111 0.009 0.006 0.005 0.008 0.007 31 6.836 1.861 -0.048 1.773 1.773 1.764 -0.107 -0.112 -0.104 0.008 0.007 0.006 0.009 0.006 32 6.827 1.859 -0.046 1.769 1.765 1.765 -0.105 -0.109 -0.106 0.008 0.007 0.006 0.008 0.006 33 6.834 1.860 -0.047 1.772 1.773 1.763 -0.106 -0.112 -0.105 0.008 0.007 0.006 0.008 0.006 34 6.823 1.859 -0.045 1.774 1.757 1.762 -0.107 -0.108 -0.104 0.008 0.007 0.006 0.008 0.006 35 6.835 1.861 -0.048 1.772 1.773 1.763 -0.106 -0.112 -0.104 0.008 0.007 0.006 0.009 0.006 36 6.824 1.860 -0.045 1.775 1.756 1.762 -0.107 -0.108 -0.105 0.008 0.007 0.006 0.008 0.006 38 6.847 1.857 -0.047 1.769 1.775 1.781 -0.106 -0.109 -0.110 0.008 0.007 0.007 0.009 0.006 40 6.839 1.856 -0.045 1.766 1.770 1.778 -0.105 -0.109 -0.108 0.008 0.007 0.006 0.008 0.006 42 6.851 1.857 -0.047 1.770 1.777 1.783 -0.106 -0.109 -0.111 0.009 0.007 0.007 0.009 0.006 44 6.841 1.856 -0.046 1.767 1.771 1.779 -0.105 -0.109 -0.108 0.008 0.007 0.006 0.009 0.006 46 6.836 1.856 -0.045 1.750 1.779 1.782 -0.101 -0.112 -0.110 0.009 0.007 0.006 0.008 0.006 48 6.839 1.856 -0.045 1.766 1.770 1.778 -0.105 -0.109 -0.108 0.008 0.007 0.006 0.008 0.006 55 6.839 1.856 -0.045 1.769 1.767 1.779 -0.107 -0.108 -0.109 0.008 0.007 0.007 0.008 0.006 56 6.840 1.856 -0.045 1.771 1.765 1.782 -0.107 -0.107 -0.109 0.009 0.007 0.007 0.008 0.006 57 6.840 1.856 -0.045 1.770 1.767 1.779 -0.107 -0.108 -0.109 0.008 0.007 0.007 0.008 0.006 58 6.842 1.856 -0.046 1.773 1.766 1.780 -0.108 -0.107 -0.110 0.009 0.007 0.007 0.008 0.006 59 6.841 1.856 -0.045 1.772 1.766 1.780 -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 1.764 1.782 -0.107 -0.107 -0.109 0.009 0.007 0.007 0.008 0.006 62 6.842 1.858 -0.047 1.767 1.780 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 6.844 1.858 -0.047 1.768 1.784 1.771 -0.106 -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 1.773 -0.105 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.842 1.858 -0.047 1.767 1.780 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 1.773 -0.105 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.869 -0.051 1.764 1.722 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.869 -0.051 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 1.814 -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 6.776 1.865 -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 2.678 1.879 0.004 0.068 0.404 0.174 -0.001 0.043 0.001 0.008 0.018 0.027 0.035 0.017 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 877 MB siesta: ============================== Begin CG move = 12 ============================== outcoor: Atomic coordinates (fractional): 0.99995786 0.66281156 0.37180135 1 1 Zn 0.49917936 0.66682434 0.37333032 1 2 Zn 1.00108166 0.32897448 0.37180957 1 3 Zn 0.50032567 0.32743219 0.35880131 1 4 Zn 1.00002380 0.99518334 0.37181697 1 5 Zn 0.49960120 0.99103015 0.37338879 1 6 Zn 0.68288592 0.66237710 0.37882445 2 7 O 0.18158735 0.66342068 0.37870204 2 8 O 0.68206656 0.33009102 0.38111796 2 9 O 0.18354808 0.32965721 0.37908696 2 10 O 0.68306363 0.99670247 0.37882453 2 11 O 0.18134561 0.99518947 0.37876381 2 12 O 0.23036532 0.16218816 0.34717175 1 13 Zn 0.42376861 0.15251445 0.34351480 2 14 O 0.73191857 0.82904003 0.34733426 1 15 Zn 0.92783512 0.82970542 0.34737169 2 16 O 0.23283643 0.82894111 0.34727696 1 17 Zn 0.42894304 0.82932310 0.34754122 2 18 O 0.73499245 0.49892174 0.34727594 1 19 Zn 0.92821886 0.49598187 0.34746340 2 20 O 0.23036947 0.49584303 0.34720517 1 21 Zn 0.42327674 0.50764591 0.34362452 2 22 O 0.73489545 0.16051538 0.34728902 1 23 Zn 0.92819661 0.16355624 0.34745739 2 24 O 0.49447613 0.16017177 0.27929111 1 25 Zn 0.99481232 0.82891805 0.28141644 1 26 Zn 0.49391117 0.82899777 0.28165637 1 27 Zn 0.99520577 0.49556252 0.28121068 1 28 Zn 0.49446438 0.49909499 0.27922282 1 29 Zn 0.99525020 0.16225619 0.28122592 1 30 Zn 0.18377079 0.16309388 0.28170978 2 31 O 0.68457165 0.82944152 0.28198438 2 32 O 0.18410598 0.82945154 0.28182614 2 33 O 0.68438920 0.49493326 0.28243164 2 34 O 0.18384451 0.49603617 0.28174326 2 35 O 0.68460020 0.16413396 0.28242298 2 36 O 0.24251328 0.99559711 0.25050498 1 37 Zn 0.43231678 0.99357897 0.25028978 2 38 O 0.74284329 0.66223435 0.25023063 1 39 Zn 0.93259414 0.66278179 0.25120201 2 40 O 0.24244363 0.66208774 0.25047312 1 41 Zn 0.43232480 0.66522014 0.25038785 2 42 O 0.74374377 0.32876524 0.24979632 1 43 Zn 0.93286539 0.32957148 0.25119135 2 44 O 0.24150112 0.32875002 0.25029701 1 45 Zn 0.43299531 0.32968629 0.25153162 2 46 O 0.74282878 0.99542495 0.25026357 1 47 Zn 0.93260898 0.99627994 0.25120432 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 0.49673265 0.33563482 0.44664821 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 3.6178 D Electric field for dipole correction = -0.000000 -0.000000 -0.001744 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92228.0729 -92228.1650 -92228.1797 0.1729 -3.6860 Dipole moment in unit cell = -0.0000 -0.0000 -16.6670 D Electric field for dipole correction = 0.000000 0.000000 0.008033 Ry/Bohr/e siesta: 2 -92250.4935 -92225.4160 -92225.4525 1.6976 -3.7075 Dipole moment in unit cell = 0.0000 0.0000 2.9852 D Electric field for dipole correction = -0.000000 -0.000000 -0.001439 Ry/Bohr/e siesta: 3 -92227.9416 -92228.1462 -92228.2869 0.1409 -3.5646 Dipole moment in unit cell = 0.0000 0.0000 0.9685 D Electric field for dipole correction = -0.000000 -0.000000 -0.000467 Ry/Bohr/e siesta: 4 -92227.8557 -92228.0385 -92228.0692 0.1338 -3.3533 Dipole moment in unit cell = 0.0000 0.0000 1.1449 D Electric field for dipole correction = -0.000000 -0.000000 -0.000552 Ry/Bohr/e siesta: 5 -92227.8354 -92228.0470 -92228.0571 0.1110 -3.3513 Dipole moment in unit cell = 0.0000 0.0000 1.2067 D Electric field for dipole correction = -0.000000 -0.000000 -0.000582 Ry/Bohr/e siesta: 6 -92227.8288 -92228.0487 -92228.0596 0.1020 -3.3521 Dipole moment in unit cell = 0.0000 0.0000 1.7679 D Electric field for dipole correction = -0.000000 -0.000000 -0.000852 Ry/Bohr/e siesta: 7 -92227.7742 -92227.8678 -92227.8790 0.0197 -3.4638 Dipole moment in unit cell = 0.0000 0.0000 2.0916 D Electric field for dipole correction = -0.000000 -0.000000 -0.001008 Ry/Bohr/e siesta: 8 -92227.7763 -92227.8464 -92227.8605 0.0420 -3.5169 Dipole moment in unit cell = 0.0000 0.0000 2.2828 D Electric field for dipole correction = -0.000000 -0.000000 -0.001100 Ry/Bohr/e siesta: 9 -92227.7795 -92227.8108 -92227.8285 0.0812 -3.5566 Dipole moment in unit cell = 0.0000 0.0000 1.6302 D Electric field for dipole correction = -0.000000 -0.000000 -0.000786 Ry/Bohr/e siesta: 10 -92227.7586 -92227.7037 -92227.7246 0.0348 -3.4592 Dipole moment in unit cell = 0.0000 0.0000 1.6387 D Electric field for dipole correction = -0.000000 -0.000000 -0.000790 Ry/Bohr/e siesta: 11 -92227.7583 -92227.7022 -92227.7207 0.0352 -3.4590 Dipole moment in unit cell = 0.0000 0.0000 1.7501 D Electric field for dipole correction = -0.000000 -0.000000 -0.000844 Ry/Bohr/e siesta: 12 -92227.7527 -92227.6770 -92227.6956 0.0081 -3.4400 Dipole moment in unit cell = 0.0000 0.0000 1.7621 D Electric field for dipole correction = -0.000000 -0.000000 -0.000849 Ry/Bohr/e siesta: 13 -92227.7524 -92227.6784 -92227.6952 0.0123 -3.4431 Dipole moment in unit cell = 0.0000 0.0000 1.6769 D Electric field for dipole correction = -0.000000 -0.000000 -0.000808 Ry/Bohr/e siesta: 14 -92227.7515 -92227.6935 -92227.7106 0.0101 -3.4372 Dipole moment in unit cell = 0.0000 0.0000 1.6639 D Electric field for dipole correction = -0.000000 -0.000000 -0.000802 Ry/Bohr/e siesta: 15 -92227.7515 -92227.6990 -92227.7161 0.0086 -3.4359 Dipole moment in unit cell = 0.0000 0.0000 1.6214 D Electric field for dipole correction = -0.000000 -0.000000 -0.000781 Ry/Bohr/e siesta: 16 -92227.7517 -92227.7256 -92227.7427 0.0030 -3.4327 Dipole moment in unit cell = 0.0000 0.0000 1.5999 D Electric field for dipole correction = -0.000000 -0.000000 -0.000771 Ry/Bohr/e siesta: 17 -92227.7518 -92227.7355 -92227.7522 0.0014 -3.4306 Dipole moment in unit cell = 0.0000 0.0000 1.5890 D Electric field for dipole correction = -0.000000 -0.000000 -0.000766 Ry/Bohr/e siesta: 18 -92227.7517 -92227.7424 -92227.7591 0.0011 -3.4298 Dipole moment in unit cell = 0.0000 0.0000 1.5652 D Electric field for dipole correction = -0.000000 -0.000000 -0.000754 Ry/Bohr/e siesta: 19 -92227.7521 -92227.7537 -92227.7703 0.0014 -3.4270 Dipole moment in unit cell = 0.0000 0.0000 1.5786 D Electric field for dipole correction = -0.000000 -0.000000 -0.000761 Ry/Bohr/e siesta: 20 -92227.7519 -92227.7494 -92227.7659 0.0002 -3.4284 Dipole moment in unit cell = 0.0000 0.0000 1.5779 D Electric field for dipole correction = -0.000000 -0.000000 -0.000761 Ry/Bohr/e siesta: E_KS(eV) = -92227.7497 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 6.249380 -6.009224 1.887318 ---------------------------------------- Max 1.386362 Res 0.382053 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.971410 constrained Stress-tensor-Voigt (kbar): -30.37 -43.78 -27.37 -0.67 -0.43 -0.61 (Free)E + p*V (eV/cell) -92163.5584 Target enthalpy (eV/cell) -92227.7663 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 11.200 0.440 0.217 1.978 1.980 1.970 1.982 1.970 0.007 0.004 0.001 0.003 0.008 0.232 0.180 0.228 2 11.222 0.449 0.220 1.978 1.977 1.971 1.980 1.971 0.007 0.003 0.002 0.003 0.008 0.239 0.184 0.227 3 11.206 0.449 0.215 1.978 1.980 1.970 1.982 1.970 0.007 0.004 0.001 0.003 0.008 0.233 0.179 0.228 4 11.286 0.271 0.382 1.973 1.975 1.951 1.975 1.970 0.010 0.005 0.004 0.005 0.012 0.258 0.250 0.246 5 11.199 0.439 0.217 1.978 1.980 1.969 1.982 1.970 0.007 0.004 0.001 0.003 0.008 0.232 0.180 0.228 6 11.222 0.455 0.217 1.978 1.978 1.972 1.980 1.971 0.007 0.003 0.002 0.003 0.008 0.237 0.183 0.227 13 11.200 0.343 0.239 1.981 1.973 1.977 1.982 1.972 0.003 0.006 0.007 0.003 0.005 0.244 0.243 0.222 15 11.195 0.342 0.237 1.982 1.973 1.977 1.982 1.972 0.003 0.006 0.007 0.003 0.005 0.241 0.242 0.224 17 11.192 0.339 0.238 1.982 1.973 1.977 1.982 1.973 0.003 0.006 0.006 0.003 0.005 0.244 0.242 0.219 19 11.200 0.352 0.233 1.981 1.973 1.976 1.981 1.972 0.003 0.006 0.007 0.004 0.005 0.236 0.243 0.227 21 11.198 0.339 0.241 1.981 1.973 1.977 1.982 1.972 0.003 0.006 0.007 0.003 0.005 0.244 0.243 0.223 23 11.202 0.354 0.233 1.982 1.973 1.976 1.981 1.971 0.003 0.006 0.007 0.004 0.005 0.236 0.243 0.228 25 11.185 0.304 0.269 1.978 1.974 1.977 1.980 1.973 0.006 0.004 0.005 0.004 0.007 0.243 0.230 0.232 26 11.182 0.331 0.245 1.979 1.975 1.977 1.980 1.974 0.005 0.005 0.005 0.004 0.006 0.235 0.228 0.231 27 11.173 0.324 0.248 1.980 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 11.182 0.329 0.247 1.979 1.975 1.977 1.980 1.973 0.005 0.005 0.005 0.004 0.006 0.236 0.228 0.231 29 11.184 0.304 0.269 1.978 1.974 1.977 1.980 1.973 0.006 0.004 0.005 0.004 0.007 0.242 0.231 0.232 30 11.182 0.329 0.247 1.979 1.975 1.977 1.980 1.973 0.005 0.005 0.005 0.004 0.006 0.236 0.228 0.231 37 11.155 0.308 0.252 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.231 0.230 0.225 39 11.165 0.318 0.247 1.981 1.975 1.975 1.980 1.974 0.004 0.005 0.006 0.005 0.006 0.230 0.231 0.228 41 11.155 0.307 0.252 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.231 0.229 0.225 43 11.163 0.316 0.248 1.981 1.975 1.975 1.980 1.974 0.004 0.005 0.006 0.004 0.005 0.230 0.231 0.228 45 11.161 0.314 0.250 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 11.164 0.319 0.246 1.980 1.975 1.975 1.980 1.974 0.004 0.005 0.006 0.005 0.006 0.230 0.230 0.227 49 11.162 0.303 0.258 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 11.166 0.313 0.251 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.005 0.004 0.006 0.236 0.229 0.227 51 11.162 0.303 0.257 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 11.166 0.312 0.252 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.005 0.004 0.006 0.236 0.229 0.227 53 11.170 0.314 0.252 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.005 0.004 0.006 0.238 0.228 0.227 54 11.166 0.313 0.251 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.005 0.004 0.006 0.236 0.229 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 0.228 0.230 63 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 0.229 0.228 0.230 65 11.153 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 67 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 0.229 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 0.228 0.230 71 11.154 0.302 0.256 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 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 0.338 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 0.337 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 85 11.208 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 11.208 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 0.477 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 6.796 1.872 -0.043 1.707 1.874 1.665 -0.084 -0.142 -0.083 0.008 0.006 0.006 0.006 0.006 8 6.798 1.874 -0.044 1.707 1.874 1.664 -0.085 -0.142 -0.081 0.008 0.006 0.006 0.006 0.006 9 6.714 1.895 -0.047 1.721 1.742 1.639 -0.084 -0.101 -0.079 0.006 0.005 0.006 0.005 0.006 10 6.792 1.878 -0.046 1.707 1.861 1.664 -0.083 -0.140 -0.081 0.008 0.006 0.006 0.006 0.006 11 6.794 1.872 -0.043 1.706 1.874 1.663 -0.084 -0.142 -0.083 0.008 0.006 0.006 0.006 0.006 12 6.797 1.874 -0.044 1.707 1.873 1.664 -0.085 -0.142 -0.081 0.008 0.006 0.006 0.006 0.006 14 6.798 1.867 -0.046 1.712 1.749 1.784 -0.091 -0.104 -0.109 0.009 0.007 0.005 0.008 0.007 16 6.821 1.868 -0.049 1.730 1.747 1.800 -0.095 -0.103 -0.113 0.009 0.006 0.006 0.008 0.007 18 6.829 1.869 -0.050 1.742 1.735 1.808 -0.094 -0.102 -0.116 0.009 0.007 0.006 0.008 0.007 20 6.822 1.868 -0.049 1.733 1.752 1.794 -0.096 -0.104 -0.112 0.009 0.006 0.006 0.008 0.007 22 6.792 1.866 -0.044 1.713 1.744 1.781 -0.092 -0.102 -0.108 0.008 0.006 0.005 0.008 0.007 24 6.822 1.868 -0.049 1.734 1.752 1.793 -0.096 -0.104 -0.112 0.009 0.006 0.006 0.008 0.007 31 6.838 1.860 -0.048 1.772 1.776 1.766 -0.106 -0.112 -0.105 0.008 0.007 0.007 0.009 0.006 32 6.833 1.859 -0.046 1.768 1.770 1.768 -0.105 -0.111 -0.106 0.008 0.007 0.006 0.008 0.006 33 6.837 1.859 -0.047 1.771 1.777 1.765 -0.106 -0.112 -0.106 0.008 0.007 0.007 0.008 0.006 34 6.829 1.858 -0.046 1.774 1.764 1.764 -0.107 -0.110 -0.105 0.008 0.007 0.006 0.008 0.006 35 6.838 1.860 -0.047 1.771 1.776 1.765 -0.106 -0.112 -0.105 0.008 0.007 0.007 0.009 0.006 36 6.829 1.859 -0.046 1.775 1.764 1.764 -0.107 -0.110 -0.105 0.008 0.007 0.006 0.008 0.006 38 6.848 1.856 -0.047 1.768 1.776 1.783 -0.106 -0.109 -0.111 0.009 0.007 0.007 0.009 0.006 40 6.841 1.856 -0.045 1.766 1.771 1.780 -0.105 -0.109 -0.109 0.008 0.007 0.006 0.008 0.006 42 6.850 1.856 -0.047 1.768 1.777 1.784 -0.106 -0.109 -0.111 0.009 0.007 0.007 0.009 0.006 44 6.843 1.856 -0.046 1.767 1.772 1.781 -0.106 -0.109 -0.109 0.008 0.007 0.006 0.009 0.006 46 6.837 1.855 -0.045 1.755 1.776 1.783 -0.102 -0.111 -0.110 0.009 0.007 0.006 0.008 0.006 48 6.841 1.856 -0.045 1.766 1.771 1.780 -0.105 -0.109 -0.109 0.008 0.007 0.006 0.008 0.006 55 6.841 1.855 -0.045 1.770 1.769 1.780 -0.107 -0.108 -0.109 0.008 0.007 0.007 0.008 0.006 56 6.842 1.855 -0.045 1.771 1.766 1.782 -0.107 -0.107 -0.110 0.009 0.007 0.007 0.008 0.006 57 6.841 1.855 -0.045 1.770 1.769 1.780 -0.107 -0.108 -0.109 0.008 0.007 0.007 0.008 0.006 58 6.843 1.856 -0.046 1.773 1.767 1.781 -0.108 -0.107 -0.110 0.009 0.007 0.007 0.008 0.006 59 6.842 1.856 -0.045 1.772 1.768 1.780 -0.107 -0.108 -0.110 0.009 0.007 0.007 0.008 0.006 60 6.841 1.855 -0.045 1.771 1.766 1.782 -0.107 -0.107 -0.110 0.009 0.007 0.007 0.008 0.006 62 6.843 1.858 -0.047 1.768 1.780 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 1.768 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 1.768 1.784 1.772 -0.106 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.858 -0.047 1.768 1.781 1.773 -0.106 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.843 1.858 -0.047 1.768 1.780 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 -0.050 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 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 83 6.834 1.869 -0.051 1.763 1.722 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 84 6.837 1.870 -0.052 1.765 1.723 1.816 -0.107 -0.101 -0.114 0.009 0.007 0.007 0.009 0.007 86 6.776 1.865 -0.037 1.712 1.876 1.642 -0.084 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 88 6.777 1.865 -0.038 1.712 1.876 1.643 -0.084 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 90 6.776 1.865 -0.037 1.712 1.876 1.642 -0.084 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 92 6.776 1.865 -0.037 1.712 1.876 1.642 -0.084 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 94 6.776 1.865 -0.038 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 -0.037 1.712 1.876 1.643 -0.084 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 97 2.708 1.873 0.005 0.078 0.434 0.169 -0.001 0.047 -0.000 0.007 0.019 0.027 0.034 0.017 mulliken: Qtot = 867.000 cgvc: Finished line minimization 3. Mean atomic displacement = 0.0614 * Maximum dynamic memory allocated = 877 MB siesta: ============================== Begin CG move = 13 ============================== outcoor: Atomic coordinates (fractional): 1.00213287 0.66201501 0.37118658 1 1 Zn 0.50156816 0.66469331 0.37284299 1 2 Zn 1.00503464 0.32829155 0.37128689 1 3 Zn 0.49895167 0.32816929 0.35860602 1 4 Zn 1.00193293 0.99454336 0.37119406 1 5 Zn 0.50225345 0.99303001 0.37281837 1 6 Zn 0.68320465 0.66180117 0.38174288 2 7 O 0.18292203 0.66207001 0.38120083 2 8 O 0.67936976 0.32925196 0.38445129 2 9 O 0.18572788 0.32819352 0.38183109 2 10 O 0.68375658 0.99530931 0.38162894 2 11 O 0.18291147 0.99408296 0.38123256 2 12 O 0.22831819 0.16073804 0.34864856 1 13 Zn 0.42332781 0.15262194 0.34328492 2 14 O 0.73229561 0.82813673 0.34888157 1 15 Zn 0.92379826 0.82807784 0.34756819 2 16 O 0.23311081 0.82791650 0.34876661 1 17 Zn 0.42455279 0.82812421 0.34765995 2 18 O 0.73374345 0.49680344 0.34899417 1 19 Zn 0.92568399 0.49429521 0.34780844 2 20 O 0.22845710 0.49535323 0.34864372 1 21 Zn 0.42320421 0.50401846 0.34333925 2 22 O 0.73390094 0.16155131 0.34909033 1 23 Zn 0.92554011 0.16191249 0.34780508 2 24 O 0.49518377 0.15856951 0.27963599 1 25 Zn 0.99432565 0.82807276 0.28267780 1 26 Zn 0.49479897 0.82816861 0.28320602 1 27 Zn 0.99434208 0.49481541 0.28225649 1 28 Zn 0.49520058 0.49958915 0.27979665 1 29 Zn 0.99420010 0.16132719 0.28226774 1 30 Zn 0.18492773 0.16172815 0.28263488 2 31 O 0.68550940 0.82814509 0.28311578 2 32 O 0.18566896 0.82817391 0.28297327 2 33 O 0.68611287 0.49344453 0.28356999 2 34 O 0.18494405 0.49463193 0.28262684 2 35 O 0.68620316 0.16320582 0.28361072 2 36 O 0.24366181 0.99457026 0.25087085 1 37 Zn 0.43327783 0.99095026 0.25023626 2 38 O 0.74419894 0.66074801 0.25061596 1 39 Zn 0.93398875 0.66154002 0.25159721 2 40 O 0.24356903 0.66119403 0.25082723 1 41 Zn 0.43318806 0.66618257 0.25022727 2 42 O 0.74506956 0.32793183 0.24983374 1 43 Zn 0.93472435 0.32824568 0.25153603 2 44 O 0.24290851 0.32801771 0.25059818 1 45 Zn 0.43358582 0.32879443 0.25160521 2 46 O 0.74416293 0.99490989 0.25065935 1 47 Zn 0.93399818 0.99497867 0.25160320 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 0.50466032 0.33580788 0.44634269 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 0.6886 D Electric field for dipole correction = -0.000000 -0.000000 -0.000332 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92228.5905 -92227.0581 -92227.0747 0.1564 -3.4911 Dipole moment in unit cell = 0.0000 0.0000 11.7363 D Electric field for dipole correction = -0.000000 -0.000000 -0.005657 Ry/Bohr/e siesta: 2 -92244.3694 -92227.0512 -92227.0599 1.3590 -3.3445 Dipole moment in unit cell = 0.0000 0.0000 1.3969 D Electric field for dipole correction = -0.000000 -0.000000 -0.000673 Ry/Bohr/e siesta: 3 -92228.4275 -92227.1688 -92227.2676 0.0780 -3.4819 Dipole moment in unit cell = 0.0000 0.0000 1.9114 D Electric field for dipole correction = -0.000000 -0.000000 -0.000921 Ry/Bohr/e siesta: 4 -92228.3752 -92227.2550 -92227.2645 0.0388 -3.5252 Dipole moment in unit cell = 0.0000 0.0000 1.7604 D Electric field for dipole correction = -0.000000 -0.000000 -0.000848 Ry/Bohr/e siesta: 5 -92228.3725 -92227.2591 -92227.2736 0.0399 -3.5054 Dipole moment in unit cell = 0.0000 0.0000 0.7425 D Electric field for dipole correction = -0.000000 -0.000000 -0.000358 Ry/Bohr/e siesta: 6 -92228.3515 -92227.5919 -92227.6050 0.0572 -3.4029 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: 7 -92228.3424 -92227.5911 -92227.6038 0.0278 -3.4119 Dipole moment in unit cell = 0.0000 0.0000 0.8772 D Electric field for dipole correction = -0.000000 -0.000000 -0.000423 Ry/Bohr/e siesta: 8 -92228.3456 -92227.6795 -92227.6936 0.0232 -3.4094 Dipole moment in unit cell = 0.0000 0.0000 1.3625 D Electric field for dipole correction = -0.000000 -0.000000 -0.000657 Ry/Bohr/e siesta: 9 -92228.3277 -92228.0645 -92228.0792 0.0110 -3.4491 Dipole moment in unit cell = 0.0000 0.0000 1.4979 D Electric field for dipole correction = -0.000000 -0.000000 -0.000722 Ry/Bohr/e siesta: 10 -92228.3261 -92228.0775 -92228.0912 0.0110 -3.4631 Dipole moment in unit cell = 0.0000 0.0000 1.2929 D Electric field for dipole correction = -0.000000 -0.000000 -0.000623 Ry/Bohr/e siesta: 11 -92228.3232 -92228.2306 -92228.2451 0.0257 -3.4386 Dipole moment in unit cell = 0.0000 0.0000 1.3777 D Electric field for dipole correction = -0.000000 -0.000000 -0.000664 Ry/Bohr/e siesta: 12 -92228.3212 -92228.2547 -92228.2670 0.0117 -3.4457 Dipole moment in unit cell = 0.0000 0.0000 1.3394 D Electric field for dipole correction = -0.000000 -0.000000 -0.000646 Ry/Bohr/e siesta: 13 -92228.3201 -92228.2896 -92228.3027 0.0096 -3.4442 Dipole moment in unit cell = 0.0000 0.0000 1.3801 D Electric field for dipole correction = -0.000000 -0.000000 -0.000665 Ry/Bohr/e siesta: 14 -92228.3192 -92228.2968 -92228.3100 0.0010 -3.4491 Dipole moment in unit cell = 0.0000 0.0000 1.3910 D Electric field for dipole correction = -0.000000 -0.000000 -0.000670 Ry/Bohr/e siesta: 15 -92228.3189 -92228.3052 -92228.3189 0.0020 -3.4514 Dipole moment in unit cell = 0.0000 0.0000 1.3804 D Electric field for dipole correction = -0.000000 -0.000000 -0.000665 Ry/Bohr/e siesta: 16 -92228.3189 -92228.3085 -92228.3224 0.0005 -3.4506 Dipole moment in unit cell = 0.0000 0.0000 1.3782 D Electric field for dipole correction = -0.000000 -0.000000 -0.000664 Ry/Bohr/e siesta: 17 -92228.3190 -92228.3131 -92228.3269 0.0002 -3.4500 Dipole moment in unit cell = 0.0000 0.0000 1.3836 D Electric field for dipole correction = -0.000000 -0.000000 -0.000667 Ry/Bohr/e siesta: E_KS(eV) = -92228.3138 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 6.460736 -4.435111 1.588296 ---------------------------------------- Max 1.384292 Res 0.367453 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.193233 constrained Stress-tensor-Voigt (kbar): -29.27 -39.99 -24.96 -0.03 -0.22 -0.13 (Free)E + p*V (eV/cell) -92168.7303 Target enthalpy (eV/cell) -92228.3276 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 11.211 0.449 0.218 1.978 1.981 1.970 1.981 1.970 0.007 0.003 0.001 0.003 0.008 0.232 0.181 0.227 2 11.234 0.463 0.219 1.978 1.979 1.972 1.978 1.971 0.007 0.003 0.002 0.003 0.008 0.239 0.186 0.225 3 11.223 0.461 0.217 1.978 1.982 1.970 1.980 1.970 0.007 0.003 0.001 0.003 0.008 0.235 0.181 0.226 4 11.277 0.267 0.385 1.972 1.975 1.953 1.974 1.971 0.010 0.006 0.003 0.004 0.011 0.260 0.244 0.241 5 11.211 0.449 0.218 1.978 1.981 1.970 1.981 1.970 0.007 0.003 0.001 0.003 0.008 0.232 0.181 0.227 6 11.233 0.465 0.217 1.979 1.980 1.972 1.978 1.971 0.007 0.003 0.002 0.003 0.008 0.237 0.184 0.225 13 11.211 0.351 0.240 1.982 1.972 1.976 1.983 1.971 0.003 0.006 0.007 0.003 0.005 0.245 0.244 0.223 15 11.197 0.343 0.237 1.983 1.973 1.976 1.982 1.971 0.003 0.006 0.007 0.004 0.005 0.240 0.242 0.226 17 11.193 0.335 0.241 1.982 1.973 1.977 1.982 1.972 0.003 0.006 0.007 0.003 0.005 0.242 0.241 0.223 19 11.210 0.367 0.227 1.982 1.973 1.975 1.981 1.972 0.003 0.006 0.007 0.004 0.005 0.234 0.242 0.229 21 11.210 0.349 0.241 1.982 1.972 1.976 1.983 1.971 0.003 0.006 0.007 0.003 0.005 0.245 0.244 0.223 23 11.211 0.368 0.227 1.982 1.974 1.975 1.981 1.972 0.003 0.006 0.007 0.004 0.005 0.234 0.242 0.229 25 11.193 0.315 0.264 1.978 1.974 1.977 1.980 1.973 0.006 0.004 0.005 0.004 0.007 0.244 0.230 0.232 26 11.189 0.338 0.242 1.980 1.974 1.977 1.980 1.974 0.005 0.004 0.006 0.005 0.006 0.237 0.229 0.232 27 11.179 0.328 0.247 1.980 1.974 1.977 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.235 0.228 0.230 28 11.188 0.335 0.245 1.980 1.974 1.977 1.980 1.974 0.005 0.004 0.005 0.004 0.006 0.238 0.228 0.232 29 11.192 0.314 0.264 1.978 1.974 1.977 1.980 1.973 0.006 0.004 0.005 0.004 0.007 0.244 0.230 0.232 30 11.188 0.335 0.244 1.980 1.974 1.977 1.980 1.974 0.005 0.004 0.005 0.004 0.006 0.238 0.228 0.232 37 11.162 0.324 0.242 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.005 0.006 0.230 0.229 0.225 39 11.174 0.338 0.237 1.981 1.975 1.976 1.980 1.974 0.004 0.006 0.006 0.005 0.006 0.230 0.231 0.228 41 11.161 0.323 0.243 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.005 0.006 0.230 0.229 0.224 43 11.173 0.334 0.238 1.981 1.975 1.975 1.980 1.975 0.004 0.005 0.006 0.005 0.005 0.230 0.232 0.228 45 11.166 0.328 0.241 1.980 1.975 1.976 1.980 1.974 0.004 0.006 0.006 0.005 0.006 0.230 0.231 0.225 47 11.174 0.339 0.236 1.981 1.975 1.976 1.980 1.974 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.227 49 11.161 0.303 0.257 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.005 0.004 0.005 0.236 0.229 0.226 50 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 51 11.160 0.303 0.257 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.005 0.004 0.005 0.236 0.229 0.226 52 11.167 0.315 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 0.227 53 11.171 0.316 0.251 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.238 0.228 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 0.304 0.255 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.230 0.228 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 0.304 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 0.304 0.255 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.230 0.228 0.230 71 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 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 0.249 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 0.477 0.192 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 93 11.208 0.477 0.192 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 95 11.208 0.478 0.192 1.981 1.977 1.976 1.984 1.973 0.007 0.005 0.002 0.003 0.008 0.224 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.785 1.881 -0.045 1.706 1.864 1.652 -0.084 -0.141 -0.079 0.008 0.006 0.006 0.006 0.006 8 6.787 1.881 -0.046 1.703 1.864 1.655 -0.083 -0.140 -0.078 0.008 0.006 0.006 0.007 0.006 9 6.699 1.894 -0.045 1.719 1.715 1.643 -0.083 -0.092 -0.080 0.006 0.005 0.006 0.006 0.006 10 6.781 1.888 -0.048 1.703 1.850 1.654 -0.082 -0.138 -0.078 0.008 0.006 0.006 0.007 0.006 11 6.784 1.881 -0.045 1.704 1.866 1.650 -0.084 -0.141 -0.078 0.008 0.006 0.006 0.006 0.006 12 6.786 1.882 -0.046 1.703 1.863 1.654 -0.083 -0.140 -0.078 0.008 0.006 0.006 0.007 0.006 14 6.796 1.868 -0.047 1.710 1.750 1.782 -0.090 -0.103 -0.110 0.008 0.007 0.005 0.008 0.007 16 6.821 1.868 -0.049 1.733 1.758 1.787 -0.097 -0.105 -0.111 0.009 0.006 0.005 0.008 0.007 18 6.821 1.868 -0.049 1.743 1.744 1.790 -0.097 -0.103 -0.111 0.009 0.006 0.006 0.009 0.007 20 6.818 1.869 -0.049 1.732 1.759 1.782 -0.096 -0.105 -0.110 0.009 0.006 0.005 0.008 0.007 22 6.794 1.868 -0.046 1.710 1.748 1.782 -0.090 -0.103 -0.110 0.008 0.007 0.005 0.008 0.007 24 6.818 1.869 -0.049 1.733 1.760 1.782 -0.096 -0.105 -0.110 0.009 0.006 0.005 0.008 0.007 31 6.828 1.860 -0.046 1.770 1.764 1.764 -0.105 -0.110 -0.105 0.008 0.007 0.006 0.008 0.006 32 6.824 1.860 -0.046 1.767 1.762 1.764 -0.105 -0.109 -0.105 0.008 0.007 0.006 0.008 0.006 33 6.828 1.859 -0.046 1.769 1.767 1.763 -0.105 -0.110 -0.105 0.008 0.007 0.006 0.008 0.006 34 6.821 1.860 -0.045 1.774 1.752 1.763 -0.107 -0.107 -0.105 0.008 0.007 0.006 0.008 0.006 35 6.828 1.860 -0.046 1.770 1.764 1.764 -0.105 -0.110 -0.105 0.008 0.007 0.006 0.008 0.006 36 6.820 1.860 -0.045 1.774 1.752 1.763 -0.107 -0.107 -0.105 0.008 0.007 0.006 0.008 0.006 38 6.844 1.857 -0.046 1.771 1.772 1.779 -0.107 -0.108 -0.110 0.008 0.007 0.007 0.009 0.006 40 6.838 1.857 -0.045 1.766 1.768 1.778 -0.105 -0.109 -0.108 0.008 0.007 0.006 0.008 0.006 42 6.846 1.857 -0.047 1.772 1.772 1.780 -0.107 -0.108 -0.110 0.008 0.007 0.007 0.009 0.006 44 6.840 1.857 -0.046 1.767 1.768 1.780 -0.105 -0.109 -0.109 0.008 0.007 0.006 0.008 0.006 46 6.834 1.856 -0.045 1.754 1.775 1.778 -0.103 -0.111 -0.109 0.008 0.007 0.006 0.008 0.006 48 6.838 1.857 -0.045 1.766 1.768 1.778 -0.105 -0.109 -0.108 0.008 0.007 0.006 0.008 0.006 55 6.838 1.856 -0.045 1.769 1.767 1.779 -0.106 -0.108 -0.109 0.008 0.007 0.007 0.008 0.006 56 6.838 1.856 -0.045 1.769 1.763 1.782 -0.107 -0.107 -0.109 0.009 0.007 0.007 0.008 0.006 57 6.839 1.856 -0.045 1.769 1.767 1.779 -0.106 -0.108 -0.109 0.008 0.007 0.007 0.008 0.006 58 6.841 1.856 -0.046 1.773 1.764 1.781 -0.108 -0.107 -0.110 0.009 0.007 0.007 0.008 0.006 59 6.840 1.856 -0.045 1.770 1.766 1.779 -0.107 -0.108 -0.109 0.008 0.007 0.007 0.008 0.006 60 6.838 1.856 -0.045 1.769 1.763 1.782 -0.107 -0.107 -0.109 0.009 0.007 0.007 0.008 0.006 62 6.842 1.858 -0.047 1.768 1.780 1.773 -0.105 -0.111 -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 -0.106 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.844 1.858 -0.047 1.768 1.785 1.771 -0.106 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.858 -0.047 1.767 1.781 1.773 -0.106 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.842 1.858 -0.047 1.767 1.780 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 1.767 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 1.722 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 6.777 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 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 1.643 -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 1.868 0.004 0.074 0.400 0.182 -0.001 0.045 0.005 0.009 0.020 0.029 0.038 0.018 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 877 MB siesta: ============================== Begin CG move = 14 ============================== outcoor: Atomic coordinates (fractional): 1.00430788 0.66121846 0.37057181 1 1 Zn 0.50395696 0.66256228 0.37235566 1 2 Zn 1.00898762 0.32760862 0.37076422 1 3 Zn 0.49757766 0.32890638 0.35841073 1 4 Zn 1.00384206 0.99390339 0.37057114 1 5 Zn 0.50490569 0.99502986 0.37224796 1 6 Zn 0.68352338 0.66122524 0.38466132 2 7 O 0.18425671 0.66071934 0.38369961 2 8 O 0.67667296 0.32841290 0.38778463 2 9 O 0.18790769 0.32672983 0.38457522 2 10 O 0.68444954 0.99391615 0.38443335 2 11 O 0.18447732 0.99297646 0.38370131 2 12 O 0.22627105 0.15928792 0.35012537 1 13 Zn 0.42288700 0.15272944 0.34305505 2 14 O 0.73267264 0.82723343 0.35042887 1 15 Zn 0.91976140 0.82645026 0.34776468 2 16 O 0.23338519 0.82689190 0.35025627 1 17 Zn 0.42016254 0.82692532 0.34777867 2 18 O 0.73249445 0.49468513 0.35071240 1 19 Zn 0.92314912 0.49260855 0.34815349 2 20 O 0.22654473 0.49486342 0.35008228 1 21 Zn 0.42313168 0.50039101 0.34305397 2 22 O 0.73290644 0.16258724 0.35089165 1 23 Zn 0.92288361 0.16026873 0.34815276 2 24 O 0.49589141 0.15696726 0.27998087 1 25 Zn 0.99383897 0.82722748 0.28393916 1 26 Zn 0.49568676 0.82733946 0.28475567 1 27 Zn 0.99347839 0.49406829 0.28330230 1 28 Zn 0.49593677 0.50008331 0.28037048 1 29 Zn 0.99315000 0.16039818 0.28330956 1 30 Zn 0.18608467 0.16036242 0.28355997 2 31 O 0.68644715 0.82684866 0.28424718 2 32 O 0.18723195 0.82689629 0.28412039 2 33 O 0.68783654 0.49195580 0.28470834 2 34 O 0.18604358 0.49322770 0.28351043 2 35 O 0.68780611 0.16227768 0.28479846 2 36 O 0.24481035 0.99354341 0.25123672 1 37 Zn 0.43423887 0.98832154 0.25018273 2 38 O 0.74555459 0.65926166 0.25100129 1 39 Zn 0.93538335 0.66029826 0.25199241 2 40 O 0.24469443 0.66030031 0.25118133 1 41 Zn 0.43405132 0.66714500 0.25006668 2 42 O 0.74639535 0.32709841 0.24987115 1 43 Zn 0.93658331 0.32691989 0.25188071 2 44 O 0.24431590 0.32728540 0.25089934 1 45 Zn 0.43417634 0.32790257 0.25167881 2 46 O 0.74549708 0.99439483 0.25105513 1 47 Zn 0.93538739 0.99367739 0.25200209 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 0.51258800 0.33598094 0.44603718 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 0.8319 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 -92228.6874 -92227.2215 -92227.2352 0.1201 -3.5595 Dipole moment in unit cell = 0.0000 0.0000 5.9269 D Electric field for dipole correction = -0.000000 -0.000000 -0.002857 Ry/Bohr/e siesta: 2 -92233.8109 -92227.5982 -92227.6066 1.3205 -4.1563 Dipole moment in unit cell = 0.0000 0.0000 1.3096 D Electric field for dipole correction = -0.000000 -0.000000 -0.000631 Ry/Bohr/e siesta: 3 -92228.4956 -92227.3954 -92227.4735 0.0451 -3.5175 Dipole moment in unit cell = 0.0000 0.0000 1.5779 D Electric field for dipole correction = -0.000000 -0.000000 -0.000761 Ry/Bohr/e siesta: 4 -92228.4662 -92227.4999 -92227.5092 0.0415 -3.5312 Dipole moment in unit cell = 0.0000 0.0000 1.4975 D Electric field for dipole correction = -0.000000 -0.000000 -0.000722 Ry/Bohr/e siesta: 5 -92228.4628 -92227.4943 -92227.5081 0.0390 -3.5210 Dipole moment in unit cell = 0.0000 0.0000 0.3649 D Electric field for dipole correction = -0.000000 -0.000000 -0.000176 Ry/Bohr/e siesta: 6 -92228.4709 -92227.7789 -92227.7914 0.0702 -3.4366 Dipole moment in unit cell = 0.0000 0.0000 0.2979 D Electric field for dipole correction = -0.000000 -0.000000 -0.000144 Ry/Bohr/e siesta: 7 -92228.4771 -92227.7828 -92227.7929 0.0773 -3.4373 Dipole moment in unit cell = 0.0000 0.0000 0.4478 D Electric field for dipole correction = -0.000000 -0.000000 -0.000216 Ry/Bohr/e siesta: 8 -92228.4666 -92227.8678 -92227.8777 0.0531 -3.4338 Dipole moment in unit cell = 0.0000 0.0000 1.2632 D Electric field for dipole correction = -0.000000 -0.000000 -0.000609 Ry/Bohr/e siesta: 9 -92228.4391 -92228.1879 -92228.1988 0.0223 -3.4934 Dipole moment in unit cell = 0.0000 0.0000 1.3975 D Electric field for dipole correction = -0.000000 -0.000000 -0.000674 Ry/Bohr/e siesta: 10 -92228.4394 -92228.2029 -92228.2157 0.0326 -3.5074 Dipole moment in unit cell = 0.0000 0.0000 1.2180 D Electric field for dipole correction = -0.000000 -0.000000 -0.000587 Ry/Bohr/e siesta: 11 -92228.4312 -92228.3452 -92228.3583 0.0113 -3.4847 Dipole moment in unit cell = 0.0000 0.0000 1.1770 D Electric field for dipole correction = -0.000000 -0.000000 -0.000567 Ry/Bohr/e siesta: 12 -92228.4314 -92228.3669 -92228.3775 0.0149 -3.4803 Dipole moment in unit cell = 0.0000 0.0000 1.0930 D Electric field for dipole correction = -0.000000 -0.000000 -0.000527 Ry/Bohr/e siesta: 13 -92228.4305 -92228.3985 -92228.4090 0.0139 -3.4740 Dipole moment in unit cell = 0.0000 0.0000 1.1661 D Electric field for dipole correction = -0.000000 -0.000000 -0.000562 Ry/Bohr/e siesta: 14 -92228.4293 -92228.4054 -92228.4161 0.0022 -3.4801 Dipole moment in unit cell = 0.0000 0.0000 1.1480 D Electric field for dipole correction = -0.000000 -0.000000 -0.000553 Ry/Bohr/e siesta: 15 -92228.4296 -92228.4083 -92228.4194 0.0060 -3.4790 Dipole moment in unit cell = 0.0000 0.0000 1.1753 D Electric field for dipole correction = -0.000000 -0.000000 -0.000566 Ry/Bohr/e siesta: 16 -92228.4290 -92228.4169 -92228.4279 0.0008 -3.4821 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: 17 -92228.4290 -92228.4176 -92228.4287 0.0008 -3.4823 Dipole moment in unit cell = 0.0000 0.0000 1.1731 D Electric field for dipole correction = -0.000000 -0.000000 -0.000565 Ry/Bohr/e siesta: 18 -92228.4290 -92228.4214 -92228.4326 0.0005 -3.4820 Dipole moment in unit cell = 0.0000 0.0000 1.1729 D Electric field for dipole correction = -0.000000 -0.000000 -0.000565 Ry/Bohr/e siesta: 19 -92228.4290 -92228.4220 -92228.4332 0.0005 -3.4819 Dipole moment in unit cell = 0.0000 0.0000 1.1693 D Electric field for dipole correction = -0.000000 -0.000000 -0.000564 Ry/Bohr/e siesta: 20 -92228.4289 -92228.4287 -92228.4399 0.0002 -3.4815 Dipole moment in unit cell = 0.0000 0.0000 1.1735 D Electric field for dipole correction = -0.000000 -0.000000 -0.000566 Ry/Bohr/e siesta: E_KS(eV) = -92228.4262 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.813018 -3.166474 -0.198896 ---------------------------------------- Max 1.408214 Res 0.403872 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.408214 constrained Stress-tensor-Voigt (kbar): -28.38 -36.41 -22.35 0.59 -0.13 0.40 (Free)E + p*V (eV/cell) -92173.3211 Target enthalpy (eV/cell) -92228.4374 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 0.461 0.219 1.977 1.983 1.971 1.979 1.971 0.007 0.003 0.001 0.003 0.009 0.234 0.183 0.226 2 11.250 0.478 0.218 1.978 1.981 1.973 1.977 1.970 0.007 0.003 0.002 0.004 0.009 0.239 0.187 0.224 3 11.244 0.477 0.218 1.977 1.983 1.971 1.978 1.971 0.007 0.003 0.002 0.003 0.008 0.237 0.184 0.226 4 11.269 0.266 0.388 1.971 1.975 1.954 1.974 1.971 0.010 0.006 0.003 0.004 0.011 0.262 0.239 0.236 5 11.226 0.462 0.218 1.977 1.983 1.971 1.979 1.971 0.007 0.003 0.001 0.003 0.009 0.234 0.182 0.226 6 11.247 0.478 0.217 1.979 1.981 1.973 1.976 1.970 0.007 0.003 0.002 0.004 0.008 0.238 0.186 0.223 13 11.225 0.359 0.242 1.983 1.972 1.976 1.983 1.970 0.002 0.007 0.007 0.003 0.005 0.246 0.245 0.225 15 11.200 0.343 0.239 1.983 1.973 1.976 1.982 1.970 0.003 0.006 0.007 0.004 0.005 0.240 0.241 0.229 17 11.194 0.332 0.244 1.983 1.973 1.976 1.982 1.971 0.003 0.006 0.007 0.004 0.005 0.241 0.242 0.227 19 11.222 0.382 0.222 1.982 1.974 1.975 1.981 1.972 0.003 0.007 0.007 0.005 0.005 0.232 0.242 0.231 21 11.225 0.359 0.242 1.983 1.972 1.976 1.983 1.971 0.002 0.007 0.007 0.003 0.005 0.246 0.245 0.224 23 11.220 0.382 0.221 1.982 1.974 1.975 1.981 1.972 0.003 0.007 0.007 0.005 0.005 0.232 0.242 0.231 25 11.200 0.326 0.259 1.978 1.974 1.977 1.980 1.974 0.006 0.004 0.005 0.004 0.007 0.245 0.230 0.232 26 11.197 0.345 0.240 1.980 1.974 1.978 1.980 1.974 0.005 0.004 0.005 0.005 0.006 0.238 0.229 0.233 27 11.186 0.332 0.246 1.980 1.973 1.978 1.978 1.974 0.005 0.005 0.006 0.005 0.006 0.236 0.231 0.231 28 11.194 0.340 0.242 1.980 1.973 1.978 1.980 1.974 0.005 0.004 0.005 0.004 0.006 0.239 0.229 0.232 29 11.200 0.325 0.259 1.978 1.974 1.977 1.979 1.974 0.005 0.004 0.005 0.004 0.007 0.245 0.230 0.232 30 11.194 0.340 0.242 1.980 1.973 1.978 1.980 1.974 0.005 0.004 0.005 0.004 0.006 0.239 0.229 0.232 37 11.168 0.340 0.234 1.981 1.975 1.976 1.980 1.974 0.004 0.006 0.006 0.005 0.006 0.229 0.229 0.224 39 11.184 0.357 0.227 1.981 1.975 1.976 1.980 1.974 0.004 0.006 0.006 0.005 0.006 0.228 0.231 0.228 41 11.168 0.339 0.234 1.981 1.975 1.976 1.980 1.974 0.004 0.006 0.006 0.005 0.006 0.229 0.229 0.224 43 11.184 0.354 0.229 1.981 1.975 1.975 1.979 1.975 0.004 0.006 0.006 0.005 0.005 0.228 0.233 0.228 45 11.171 0.343 0.233 1.981 1.975 1.976 1.980 1.974 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.225 47 11.184 0.359 0.225 1.981 1.975 1.976 1.980 1.974 0.004 0.006 0.006 0.005 0.006 0.228 0.231 0.228 49 11.160 0.304 0.256 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 11.167 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 0.227 0.227 51 11.157 0.302 0.257 1.980 1.975 1.975 1.980 1.974 0.004 0.005 0.005 0.004 0.005 0.235 0.229 0.225 52 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 0.227 0.227 53 11.171 0.318 0.250 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.238 0.228 0.226 54 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 0.227 0.227 61 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 63 11.155 0.306 0.254 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.228 0.229 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 11.156 0.305 0.255 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.229 0.229 0.230 69 11.156 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 11.155 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 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 11.193 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 0.245 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 0.249 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 11.208 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 0.478 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 6.771 1.890 -0.047 1.704 1.851 1.640 -0.084 -0.139 -0.074 0.007 0.006 0.006 0.007 0.005 8 6.774 1.889 -0.048 1.698 1.849 1.647 -0.082 -0.137 -0.076 0.007 0.006 0.007 0.007 0.005 9 6.686 1.889 -0.042 1.718 1.691 1.650 -0.082 -0.084 -0.082 0.006 0.004 0.006 0.006 0.006 10 6.767 1.898 -0.051 1.699 1.834 1.646 -0.081 -0.134 -0.076 0.007 0.006 0.007 0.007 0.005 11 6.771 1.889 -0.047 1.701 1.855 1.639 -0.084 -0.139 -0.074 0.007 0.006 0.006 0.007 0.005 12 6.772 1.889 -0.047 1.697 1.849 1.646 -0.081 -0.137 -0.076 0.007 0.006 0.007 0.007 0.005 14 6.794 1.870 -0.047 1.707 1.751 1.779 -0.089 -0.102 -0.110 0.008 0.007 0.005 0.008 0.007 16 6.819 1.868 -0.050 1.736 1.767 1.773 -0.098 -0.105 -0.108 0.009 0.006 0.005 0.009 0.007 18 6.814 1.868 -0.048 1.744 1.751 1.772 -0.099 -0.103 -0.107 0.009 0.006 0.005 0.009 0.007 20 6.812 1.869 -0.049 1.731 1.766 1.769 -0.096 -0.105 -0.108 0.008 0.006 0.005 0.008 0.007 22 6.797 1.870 -0.048 1.707 1.752 1.782 -0.088 -0.103 -0.111 0.008 0.007 0.005 0.008 0.007 24 6.813 1.869 -0.049 1.732 1.766 1.769 -0.097 -0.105 -0.108 0.008 0.006 0.005 0.008 0.007 31 6.816 1.860 -0.045 1.769 1.751 1.762 -0.104 -0.107 -0.104 0.008 0.007 0.006 0.008 0.006 32 6.815 1.861 -0.045 1.766 1.754 1.760 -0.105 -0.107 -0.103 0.008 0.006 0.006 0.008 0.006 33 6.818 1.860 -0.045 1.767 1.757 1.760 -0.105 -0.108 -0.104 0.008 0.007 0.006 0.008 0.006 34 6.811 1.861 -0.044 1.774 1.740 1.762 -0.106 -0.105 -0.104 0.008 0.006 0.006 0.008 0.006 35 6.818 1.860 -0.045 1.769 1.752 1.763 -0.105 -0.107 -0.104 0.008 0.007 0.006 0.008 0.006 36 6.810 1.861 -0.044 1.773 1.739 1.762 -0.106 -0.105 -0.104 0.008 0.006 0.006 0.008 0.006 38 6.840 1.857 -0.046 1.772 1.767 1.775 -0.107 -0.107 -0.108 0.008 0.007 0.007 0.009 0.006 40 6.834 1.857 -0.045 1.767 1.765 1.776 -0.105 -0.108 -0.107 0.008 0.007 0.006 0.008 0.006 42 6.842 1.857 -0.046 1.774 1.767 1.777 -0.107 -0.107 -0.109 0.008 0.007 0.007 0.009 0.006 44 6.837 1.858 -0.046 1.767 1.765 1.779 -0.105 -0.108 -0.108 0.008 0.007 0.006 0.008 0.006 46 6.830 1.856 -0.044 1.753 1.775 1.774 -0.103 -0.110 -0.107 0.008 0.007 0.006 0.008 0.006 48 6.834 1.857 -0.045 1.767 1.764 1.776 -0.105 -0.108 -0.107 0.008 0.007 0.006 0.008 0.006 55 6.836 1.856 -0.044 1.767 1.766 1.778 -0.106 -0.108 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.835 1.856 -0.044 1.767 1.760 1.781 -0.106 -0.107 -0.109 0.009 0.007 0.006 0.008 0.006 57 6.836 1.856 -0.044 1.767 1.765 1.778 -0.106 -0.108 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.839 1.856 -0.046 1.773 1.761 1.781 -0.107 -0.106 -0.109 0.009 0.007 0.007 0.008 0.006 59 6.837 1.856 -0.045 1.769 1.765 1.779 -0.106 -0.107 -0.109 0.008 0.007 0.007 0.008 0.006 60 6.835 1.856 -0.045 1.767 1.760 1.781 -0.106 -0.107 -0.109 0.009 0.007 0.006 0.008 0.006 62 6.842 1.858 -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 6.843 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 66 6.845 1.858 -0.047 1.768 1.786 1.771 -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 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.842 1.858 -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 6.843 1.859 -0.047 1.767 1.781 1.773 -0.105 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.869 -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 6.777 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 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 1.642 -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 1.875 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 2.671 1.859 0.004 0.075 0.364 0.189 -0.000 0.043 0.011 0.011 0.021 0.033 0.042 0.020 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 877 MB siesta: ============================== Begin CG move = 15 ============================== outcoor: Atomic coordinates (fractional): 1.00385635 0.66138383 0.37069944 1 1 Zn 0.50346104 0.66300468 0.37245683 1 2 Zn 1.00816698 0.32775040 0.37087273 1 3 Zn 0.49786291 0.32875336 0.35845127 1 4 Zn 1.00344573 0.99403625 0.37070046 1 5 Zn 0.50435509 0.99461469 0.37236638 1 6 Zn 0.68345721 0.66134480 0.38405545 2 7 O 0.18397963 0.66099974 0.38318086 2 8 O 0.67723282 0.32858709 0.38709263 2 9 O 0.18745516 0.32703369 0.38400554 2 10 O 0.68430568 0.99420537 0.38385115 2 11 O 0.18415225 0.99320617 0.38318880 2 12 O 0.22669604 0.15958897 0.34981878 1 13 Zn 0.42297851 0.15270712 0.34310277 2 14 O 0.73259437 0.82742095 0.35010765 1 15 Zn 0.92059945 0.82678814 0.34772389 2 16 O 0.23332823 0.82710460 0.34994702 1 17 Zn 0.42107396 0.82717421 0.34775402 2 18 O 0.73275374 0.49512489 0.35035570 1 19 Zn 0.92367536 0.49295870 0.34808186 2 20 O 0.22694174 0.49496511 0.34978364 1 21 Zn 0.42314674 0.50114407 0.34311320 2 22 O 0.73311290 0.16237218 0.35051769 1 23 Zn 0.92343510 0.16060998 0.34808058 2 24 O 0.49574450 0.15729989 0.27990927 1 25 Zn 0.99394001 0.82740296 0.28367730 1 26 Zn 0.49550246 0.82751159 0.28443397 1 27 Zn 0.99365769 0.49422339 0.28308519 1 28 Zn 0.49578394 0.49998073 0.28025136 1 29 Zn 0.99336800 0.16059104 0.28309328 1 30 Zn 0.18584449 0.16064595 0.28336792 2 31 O 0.68625247 0.82711780 0.28401230 2 32 O 0.18690747 0.82716153 0.28388225 2 33 O 0.68747870 0.49226486 0.28447202 2 34 O 0.18581532 0.49351922 0.28332700 2 35 O 0.68747334 0.16247037 0.28455189 2 36 O 0.24457191 0.99375658 0.25116076 1 37 Zn 0.43403936 0.98886726 0.25019385 2 38 O 0.74527315 0.65957023 0.25092129 1 39 Zn 0.93509383 0.66055605 0.25191036 2 40 O 0.24446080 0.66048585 0.25110782 1 41 Zn 0.43387211 0.66694520 0.25010002 2 42 O 0.74612011 0.32727143 0.24986338 1 43 Zn 0.93619739 0.32719512 0.25180915 2 44 O 0.24402372 0.32743742 0.25083682 1 45 Zn 0.43405375 0.32808772 0.25166353 2 46 O 0.74522011 0.99450176 0.25097297 1 47 Zn 0.93509899 0.99394754 0.25191928 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 0.51094221 0.33594501 0.44610060 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 1.3949 D Electric field for dipole correction = -0.000000 -0.000000 -0.000672 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92228.4510 -92228.6580 -92228.6692 0.0575 -3.4943 Dipole moment in unit cell = -0.0000 -0.0000 -2.8045 D Electric field for dipole correction = 0.000000 0.000000 0.001352 Ry/Bohr/e siesta: 2 -92229.3397 -92228.3111 -92228.3268 0.1897 -3.7434 Dipole moment in unit cell = 0.0000 0.0000 0.9728 D Electric field for dipole correction = -0.000000 -0.000000 -0.000469 Ry/Bohr/e siesta: 3 -92228.4475 -92228.6344 -92228.6430 0.0202 -3.4517 Dipole moment in unit cell = 0.0000 0.0000 1.1785 D Electric field for dipole correction = -0.000000 -0.000000 -0.000568 Ry/Bohr/e siesta: 4 -92228.4444 -92228.6430 -92228.6542 0.0170 -3.4680 Dipole moment in unit cell = 0.0000 0.0000 1.0055 D Electric field for dipole correction = -0.000000 -0.000000 -0.000485 Ry/Bohr/e siesta: 5 -92228.4462 -92228.6142 -92228.6271 0.0249 -3.4559 Dipole moment in unit cell = 0.0000 0.0000 1.2296 D Electric field for dipole correction = -0.000000 -0.000000 -0.000593 Ry/Bohr/e siesta: 6 -92228.4429 -92228.5720 -92228.5829 0.0128 -3.4758 Dipole moment in unit cell = 0.0000 0.0000 1.3998 D Electric field for dipole correction = -0.000000 -0.000000 -0.000675 Ry/Bohr/e siesta: 7 -92228.4415 -92228.5507 -92228.5615 0.0111 -3.4914 Dipole moment in unit cell = 0.0000 0.0000 1.2503 D Electric field for dipole correction = -0.000000 -0.000000 -0.000603 Ry/Bohr/e siesta: 8 -92228.4410 -92228.4722 -92228.4841 0.0029 -3.4770 Dipole moment in unit cell = 0.0000 0.0000 1.1954 D Electric field for dipole correction = -0.000000 -0.000000 -0.000576 Ry/Bohr/e siesta: 9 -92228.4411 -92228.4680 -92228.4797 0.0026 -3.4718 Dipole moment in unit cell = 0.0000 0.0000 1.2210 D Electric field for dipole correction = -0.000000 -0.000000 -0.000588 Ry/Bohr/e siesta: 10 -92228.4405 -92228.4437 -92228.4553 0.0025 -3.4755 Dipole moment in unit cell = 0.0000 0.0000 1.2242 D Electric field for dipole correction = -0.000000 -0.000000 -0.000590 Ry/Bohr/e siesta: 11 -92228.4405 -92228.4434 -92228.4552 0.0031 -3.4758 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: 12 -92228.4404 -92228.4398 -92228.4517 0.0007 -3.4747 Dipole moment in unit cell = 0.0000 0.0000 1.2129 D Electric field for dipole correction = -0.000000 -0.000000 -0.000585 Ry/Bohr/e siesta: 13 -92228.4405 -92228.4399 -92228.4516 0.0002 -3.4742 Dipole moment in unit cell = 0.0000 0.0000 1.2136 D Electric field for dipole correction = -0.000000 -0.000000 -0.000585 Ry/Bohr/e siesta: E_KS(eV) = -92228.4399 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 5.209565 -3.417644 -0.419722 ---------------------------------------- Max 1.383799 Res 0.391257 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.368261 constrained Stress-tensor-Voigt (kbar): -28.52 -37.15 -22.84 0.46 -0.14 0.29 (Free)E + p*V (eV/cell) -92172.4651 Target enthalpy (eV/cell) -92228.4516 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 0.459 0.219 1.977 1.982 1.971 1.979 1.971 0.007 0.003 0.001 0.003 0.008 0.233 0.182 0.226 2 11.246 0.475 0.218 1.978 1.980 1.973 1.977 1.970 0.007 0.003 0.002 0.004 0.008 0.239 0.187 0.224 3 11.239 0.473 0.218 1.977 1.983 1.971 1.978 1.970 0.007 0.003 0.002 0.003 0.008 0.236 0.183 0.226 4 11.271 0.266 0.387 1.971 1.975 1.954 1.974 1.971 0.010 0.006 0.003 0.004 0.011 0.262 0.240 0.237 5 11.223 0.459 0.218 1.977 1.982 1.971 1.979 1.971 0.007 0.003 0.001 0.003 0.009 0.233 0.182 0.226 6 11.243 0.476 0.217 1.979 1.981 1.973 1.977 1.970 0.007 0.003 0.002 0.004 0.008 0.238 0.186 0.224 13 11.222 0.358 0.241 1.982 1.972 1.976 1.983 1.971 0.003 0.007 0.007 0.003 0.005 0.245 0.245 0.224 15 11.199 0.343 0.238 1.983 1.973 1.976 1.982 1.971 0.003 0.006 0.007 0.004 0.005 0.240 0.241 0.228 17 11.194 0.333 0.244 1.983 1.973 1.976 1.982 1.971 0.003 0.006 0.007 0.004 0.005 0.241 0.241 0.226 19 11.219 0.379 0.223 1.982 1.974 1.975 1.981 1.972 0.003 0.007 0.007 0.005 0.005 0.233 0.242 0.231 21 11.222 0.357 0.242 1.983 1.972 1.976 1.983 1.971 0.003 0.007 0.007 0.003 0.005 0.245 0.245 0.224 23 11.218 0.379 0.222 1.982 1.974 1.975 1.981 1.972 0.003 0.007 0.007 0.005 0.005 0.233 0.242 0.231 25 11.199 0.323 0.260 1.978 1.974 1.977 1.980 1.974 0.006 0.004 0.005 0.004 0.007 0.245 0.230 0.232 26 11.195 0.344 0.240 1.980 1.974 1.978 1.980 1.974 0.005 0.004 0.005 0.005 0.006 0.238 0.229 0.233 27 11.185 0.331 0.246 1.980 1.974 1.978 1.978 1.974 0.005 0.005 0.006 0.005 0.006 0.236 0.230 0.231 28 11.193 0.339 0.243 1.980 1.974 1.978 1.980 1.974 0.005 0.004 0.005 0.004 0.006 0.239 0.229 0.232 29 11.198 0.323 0.260 1.978 1.974 1.977 1.980 1.974 0.005 0.004 0.005 0.004 0.007 0.245 0.230 0.232 30 11.192 0.339 0.243 1.980 1.973 1.978 1.980 1.974 0.005 0.004 0.005 0.004 0.006 0.239 0.229 0.232 37 11.167 0.336 0.235 1.981 1.975 1.976 1.980 1.974 0.004 0.006 0.006 0.005 0.006 0.229 0.229 0.224 39 11.182 0.353 0.229 1.981 1.975 1.976 1.980 1.974 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.228 41 11.167 0.336 0.236 1.981 1.975 1.976 1.980 1.974 0.004 0.006 0.006 0.005 0.006 0.229 0.229 0.224 43 11.182 0.350 0.231 1.981 1.975 1.975 1.979 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.233 0.228 45 11.170 0.340 0.234 1.980 1.975 1.976 1.980 1.974 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.225 47 11.182 0.355 0.227 1.981 1.975 1.976 1.980 1.974 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.227 49 11.160 0.304 0.257 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 11.167 0.321 0.246 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.227 0.227 51 11.158 0.302 0.257 1.980 1.975 1.975 1.980 1.974 0.004 0.005 0.005 0.004 0.005 0.235 0.229 0.225 52 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 0.227 0.227 53 11.171 0.318 0.250 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.238 0.228 0.226 54 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 0.227 0.227 61 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 63 11.154 0.306 0.254 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.228 0.229 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 11.156 0.305 0.255 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.229 0.229 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 11.155 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 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 11.193 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 0.245 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 0.249 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 11.208 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 0.477 0.192 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 93 11.208 0.477 0.192 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 95 11.208 0.478 0.192 1.981 1.977 1.976 1.984 1.973 0.007 0.005 0.002 0.003 0.008 0.224 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.774 1.888 -0.047 1.704 1.854 1.642 -0.084 -0.139 -0.075 0.007 0.006 0.006 0.007 0.005 8 6.777 1.888 -0.047 1.700 1.852 1.648 -0.082 -0.138 -0.076 0.007 0.006 0.007 0.007 0.005 9 6.689 1.890 -0.042 1.718 1.696 1.648 -0.082 -0.086 -0.081 0.006 0.005 0.006 0.006 0.006 10 6.770 1.896 -0.050 1.700 1.838 1.647 -0.081 -0.135 -0.076 0.007 0.006 0.007 0.007 0.005 11 6.774 1.887 -0.047 1.701 1.857 1.641 -0.084 -0.140 -0.075 0.007 0.006 0.006 0.006 0.005 12 6.775 1.888 -0.047 1.698 1.852 1.648 -0.082 -0.138 -0.077 0.007 0.006 0.007 0.007 0.005 14 6.794 1.870 -0.047 1.707 1.751 1.780 -0.089 -0.102 -0.110 0.008 0.007 0.005 0.008 0.007 16 6.820 1.868 -0.050 1.736 1.765 1.776 -0.098 -0.105 -0.108 0.009 0.006 0.005 0.009 0.007 18 6.815 1.868 -0.048 1.743 1.750 1.776 -0.099 -0.103 -0.108 0.009 0.006 0.005 0.009 0.007 20 6.813 1.869 -0.049 1.731 1.764 1.772 -0.096 -0.105 -0.109 0.008 0.006 0.005 0.008 0.007 22 6.796 1.870 -0.048 1.708 1.751 1.782 -0.089 -0.103 -0.111 0.008 0.007 0.005 0.008 0.007 24 6.814 1.869 -0.049 1.732 1.765 1.772 -0.097 -0.105 -0.108 0.008 0.006 0.005 0.008 0.007 31 6.818 1.860 -0.045 1.769 1.754 1.762 -0.105 -0.108 -0.104 0.008 0.007 0.006 0.008 0.006 32 6.817 1.861 -0.045 1.766 1.756 1.761 -0.105 -0.108 -0.103 0.008 0.006 0.006 0.008 0.006 33 6.820 1.860 -0.045 1.768 1.759 1.761 -0.105 -0.108 -0.105 0.008 0.007 0.006 0.008 0.006 34 6.813 1.861 -0.044 1.774 1.742 1.763 -0.106 -0.106 -0.104 0.008 0.006 0.006 0.008 0.006 35 6.820 1.860 -0.045 1.770 1.755 1.763 -0.105 -0.108 -0.104 0.008 0.007 0.006 0.008 0.006 36 6.812 1.861 -0.044 1.773 1.742 1.762 -0.106 -0.106 -0.104 0.008 0.006 0.006 0.008 0.006 38 6.841 1.857 -0.046 1.772 1.768 1.776 -0.107 -0.107 -0.109 0.008 0.007 0.007 0.009 0.006 40 6.835 1.857 -0.045 1.767 1.765 1.776 -0.105 -0.108 -0.108 0.008 0.007 0.006 0.008 0.006 42 6.843 1.857 -0.046 1.774 1.768 1.777 -0.107 -0.107 -0.109 0.008 0.007 0.007 0.009 0.006 44 6.837 1.857 -0.046 1.767 1.765 1.779 -0.105 -0.108 -0.108 0.008 0.007 0.006 0.008 0.006 46 6.831 1.856 -0.044 1.754 1.775 1.775 -0.103 -0.110 -0.107 0.008 0.007 0.006 0.008 0.006 48 6.835 1.857 -0.045 1.767 1.765 1.776 -0.105 -0.108 -0.108 0.008 0.007 0.006 0.008 0.006 55 6.836 1.856 -0.044 1.767 1.766 1.778 -0.106 -0.108 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.836 1.856 -0.045 1.768 1.761 1.781 -0.106 -0.107 -0.109 0.009 0.007 0.007 0.008 0.006 57 6.837 1.856 -0.044 1.768 1.766 1.778 -0.106 -0.108 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.840 1.856 -0.046 1.773 1.762 1.781 -0.108 -0.106 -0.109 0.009 0.007 0.007 0.008 0.006 59 6.838 1.856 -0.045 1.769 1.765 1.779 -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 1.781 -0.106 -0.107 -0.109 0.009 0.007 0.006 0.008 0.006 62 6.842 1.858 -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 6.843 1.859 -0.047 1.767 1.781 1.774 -0.105 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.845 1.858 -0.047 1.768 1.785 1.771 -0.106 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.859 -0.047 1.767 1.781 1.773 -0.105 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.842 1.858 -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 6.843 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 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 6.777 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 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 1.642 -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 1.875 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 2.676 1.861 0.004 0.074 0.371 0.188 -0.001 0.044 0.010 0.011 0.021 0.032 0.041 0.019 mulliken: Qtot = 867.000 cgvc: Finished line minimization 4. Mean atomic displacement = 0.0478 * Maximum dynamic memory allocated = 877 MB siesta: ============================== Begin CG move = 16 ============================== outcoor: Atomic coordinates (fractional): 1.00614128 0.66117293 0.37054934 1 1 Zn 0.50515393 0.66064410 0.37244639 1 2 Zn 1.00930650 0.32700373 0.37071465 1 3 Zn 0.49711035 0.32736041 0.35904168 1 4 Zn 1.00603473 0.99279705 0.37058251 1 5 Zn 0.50578909 0.99519691 0.37226800 1 6 Zn 0.68282234 0.65995302 0.38595380 2 7 O 0.18362751 0.65999780 0.38490694 2 8 O 0.66989034 0.32813590 0.38978028 2 9 O 0.18862567 0.32632945 0.38577482 2 10 O 0.68395041 0.99439879 0.38563374 2 11 O 0.18356012 0.99267073 0.38486601 2 12 O 0.22686775 0.15898113 0.35062432 1 13 Zn 0.42357042 0.15295740 0.34322477 2 14 O 0.73243003 0.82727805 0.35132043 1 15 Zn 0.92178253 0.82625716 0.34782946 2 16 O 0.23299058 0.82695004 0.35098912 1 17 Zn 0.42291107 0.82723270 0.34809120 2 18 O 0.73275228 0.49414597 0.35189857 1 19 Zn 0.92376889 0.49159282 0.34824459 2 20 O 0.22700550 0.49456685 0.35059087 1 21 Zn 0.42358726 0.50086907 0.34321204 2 22 O 0.73292510 0.16168213 0.35219703 1 23 Zn 0.92372207 0.16106905 0.34824680 2 24 O 0.49526501 0.15583872 0.27982639 1 25 Zn 0.99432604 0.82709046 0.28420382 1 26 Zn 0.49470958 0.82747606 0.28518875 1 27 Zn 0.99363088 0.49386113 0.28382334 1 28 Zn 0.49532068 0.50038585 0.28005130 1 29 Zn 0.99349570 0.16016299 0.28382792 1 30 Zn 0.18540895 0.16005425 0.28437972 2 31 O 0.68667577 0.82635515 0.28495143 2 32 O 0.18634854 0.82641933 0.28493579 2 33 O 0.68776523 0.49131523 0.28549864 2 34 O 0.18542287 0.49285790 0.28436516 2 35 O 0.68781321 0.16209354 0.28559392 2 36 O 0.24418823 0.99323594 0.25149872 1 37 Zn 0.43573156 0.98792557 0.25059479 2 38 O 0.74478298 0.65980874 0.25143851 1 39 Zn 0.93644954 0.66014613 0.25206924 2 40 O 0.24404839 0.66063821 0.25145114 1 41 Zn 0.43539415 0.66675732 0.25044906 2 42 O 0.74542836 0.32696973 0.25013596 1 43 Zn 0.93738067 0.32657751 0.25191337 2 44 O 0.24429577 0.32701372 0.25126271 1 45 Zn 0.43571844 0.32789779 0.25165925 2 46 O 0.74467031 0.99396049 0.25150749 1 47 Zn 0.93640395 0.99296921 0.25207088 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 0.52055759 0.33598910 0.44503803 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 -0.4486 D Electric field for dipole correction = 0.000000 0.000000 0.000216 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92229.1416 -92228.2358 -92228.2475 0.0995 -3.5472 Dipole moment in unit cell = 0.0000 0.0000 18.1885 D Electric field for dipole correction = -0.000000 -0.000000 -0.008766 Ry/Bohr/e siesta: 2 -92271.8676 -92226.9343 -92226.9428 2.2956 -2.3921 Dipole moment in unit cell = -0.0000 -0.0000 -0.1254 D Electric field for dipole correction = 0.000000 0.000000 0.000060 Ry/Bohr/e siesta: 3 -92229.0783 -92228.2479 -92228.2690 0.0943 -3.5291 Dipole moment in unit cell = 0.0000 0.0000 1.1843 D Electric field for dipole correction = -0.000000 -0.000000 -0.000571 Ry/Bohr/e siesta: 4 -92228.9165 -92228.2867 -92228.2952 0.0651 -3.5054 Dipole moment in unit cell = 0.0000 0.0000 1.0593 D Electric field for dipole correction = -0.000000 -0.000000 -0.000511 Ry/Bohr/e siesta: 5 -92228.9161 -92228.2998 -92228.3083 0.0637 -3.4993 Dipole moment in unit cell = 0.0000 0.0000 0.9747 D Electric field for dipole correction = -0.000000 -0.000000 -0.000470 Ry/Bohr/e siesta: 6 -92228.8700 -92228.5405 -92228.5489 0.0534 -3.4634 Dipole moment in unit cell = 0.0000 0.0000 1.0552 D Electric field for dipole correction = -0.000000 -0.000000 -0.000509 Ry/Bohr/e siesta: 7 -92228.8683 -92228.5332 -92228.5448 0.0538 -3.4693 Dipole moment in unit cell = 0.0000 0.0000 0.6757 D Electric field for dipole correction = -0.000000 -0.000000 -0.000326 Ry/Bohr/e siesta: 8 -92228.8692 -92228.6679 -92228.6796 0.0345 -3.4658 Dipole moment in unit cell = 0.0000 0.0000 1.1474 D Electric field for dipole correction = -0.000000 -0.000000 -0.000553 Ry/Bohr/e siesta: 9 -92228.8635 -92228.7799 -92228.7891 0.0143 -3.5004 Dipole moment in unit cell = 0.0000 0.0000 0.9861 D Electric field for dipole correction = -0.000000 -0.000000 -0.000475 Ry/Bohr/e siesta: 10 -92228.8641 -92228.7917 -92228.8011 0.0221 -3.4904 Dipole moment in unit cell = 0.0000 0.0000 1.0782 D Electric field for dipole correction = -0.000000 -0.000000 -0.000520 Ry/Bohr/e siesta: 11 -92228.8587 -92228.8459 -92228.8551 0.0046 -3.4824 Dipole moment in unit cell = 0.0000 0.0000 1.0914 D Electric field for dipole correction = -0.000000 -0.000000 -0.000526 Ry/Bohr/e siesta: 12 -92228.8586 -92228.8468 -92228.8564 0.0048 -3.4827 Dipole moment in unit cell = 0.0000 0.0000 1.0953 D Electric field for dipole correction = -0.000000 -0.000000 -0.000528 Ry/Bohr/e siesta: 13 -92228.8579 -92228.8586 -92228.8682 0.0030 -3.4814 Dipole moment in unit cell = 0.0000 0.0000 1.1046 D Electric field for dipole correction = -0.000000 -0.000000 -0.000532 Ry/Bohr/e siesta: 14 -92228.8578 -92228.8583 -92228.8678 0.0023 -3.4820 Dipole moment in unit cell = 0.0000 0.0000 1.1116 D Electric field for dipole correction = -0.000000 -0.000000 -0.000536 Ry/Bohr/e siesta: 15 -92228.8578 -92228.8587 -92228.8683 0.0004 -3.4830 Dipole moment in unit cell = 0.0000 0.0000 1.1097 D Electric field for dipole correction = -0.000000 -0.000000 -0.000535 Ry/Bohr/e siesta: E_KS(eV) = -92228.8586 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.753426 -2.557385 0.661132 ---------------------------------------- Max 1.385699 Res 0.384176 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.334743 constrained Stress-tensor-Voigt (kbar): -27.44 -35.56 -21.43 0.34 -0.49 -0.21 (Free)E + p*V (eV/cell) -92175.4702 Target enthalpy (eV/cell) -92228.8682 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 0.460 0.223 1.978 1.983 1.971 1.978 1.970 0.007 0.003 0.002 0.003 0.008 0.234 0.185 0.226 2 11.244 0.471 0.222 1.979 1.980 1.973 1.975 1.970 0.007 0.003 0.002 0.004 0.008 0.239 0.188 0.222 3 11.248 0.477 0.219 1.977 1.983 1.972 1.977 1.971 0.007 0.003 0.002 0.003 0.008 0.237 0.184 0.227 4 11.251 0.254 0.393 1.972 1.974 1.954 1.972 1.971 0.010 0.006 0.003 0.005 0.011 0.264 0.233 0.230 5 11.228 0.459 0.223 1.978 1.983 1.971 1.978 1.970 0.007 0.003 0.002 0.003 0.008 0.234 0.184 0.225 6 11.241 0.471 0.221 1.979 1.981 1.973 1.976 1.970 0.007 0.003 0.002 0.003 0.008 0.238 0.186 0.222 13 11.229 0.365 0.240 1.983 1.972 1.975 1.983 1.971 0.002 0.007 0.007 0.003 0.005 0.246 0.245 0.224 15 11.208 0.360 0.231 1.983 1.973 1.976 1.982 1.972 0.003 0.006 0.007 0.004 0.005 0.238 0.241 0.227 17 11.204 0.346 0.239 1.983 1.973 1.976 1.982 1.972 0.002 0.006 0.007 0.004 0.005 0.242 0.241 0.227 19 11.227 0.398 0.216 1.982 1.975 1.975 1.981 1.973 0.003 0.007 0.007 0.005 0.005 0.228 0.242 0.231 21 11.230 0.365 0.240 1.983 1.972 1.975 1.983 1.971 0.002 0.007 0.007 0.003 0.005 0.246 0.245 0.224 23 11.227 0.398 0.215 1.982 1.975 1.975 1.981 1.972 0.003 0.007 0.007 0.005 0.005 0.228 0.242 0.231 25 11.199 0.325 0.260 1.978 1.974 1.977 1.980 1.973 0.005 0.004 0.005 0.004 0.007 0.245 0.229 0.233 26 11.193 0.338 0.244 1.980 1.974 1.978 1.980 1.974 0.005 0.004 0.005 0.005 0.006 0.239 0.229 0.232 27 11.182 0.327 0.249 1.981 1.973 1.977 1.978 1.975 0.004 0.005 0.006 0.005 0.006 0.236 0.231 0.230 28 11.193 0.339 0.243 1.980 1.973 1.978 1.980 1.974 0.005 0.004 0.005 0.004 0.006 0.240 0.228 0.232 29 11.197 0.323 0.261 1.978 1.974 1.977 1.980 1.974 0.005 0.004 0.005 0.004 0.007 0.245 0.229 0.232 30 11.193 0.339 0.243 1.980 1.973 1.978 1.980 1.974 0.005 0.004 0.005 0.004 0.006 0.240 0.228 0.232 37 11.178 0.357 0.225 1.981 1.975 1.976 1.980 1.974 0.004 0.006 0.006 0.005 0.006 0.228 0.230 0.223 39 11.192 0.372 0.219 1.981 1.975 1.976 1.980 1.974 0.004 0.006 0.006 0.005 0.006 0.228 0.231 0.228 41 11.177 0.356 0.226 1.981 1.975 1.976 1.980 1.974 0.004 0.006 0.006 0.005 0.006 0.228 0.230 0.223 43 11.191 0.369 0.221 1.982 1.975 1.975 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.228 0.233 0.228 45 11.181 0.360 0.224 1.981 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.228 0.231 0.224 47 11.193 0.375 0.217 1.981 1.975 1.976 1.980 1.974 0.004 0.006 0.006 0.005 0.006 0.228 0.231 0.227 49 11.162 0.307 0.255 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.005 0.004 0.006 0.236 0.228 0.226 50 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 0.227 0.226 51 11.159 0.305 0.255 1.980 1.975 1.975 1.980 1.974 0.004 0.005 0.005 0.004 0.005 0.235 0.228 0.225 52 11.167 0.320 0.247 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.227 53 11.170 0.318 0.250 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.238 0.228 0.226 54 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 0.227 0.226 61 11.156 0.307 0.254 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.230 0.228 0.229 63 11.155 0.307 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.228 0.229 65 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 0.230 0.227 0.230 67 11.156 0.306 0.254 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 11.156 0.307 0.254 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.230 0.228 0.229 71 11.156 0.306 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 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 1.981 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 11.208 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 6.772 1.892 -0.048 1.701 1.850 1.642 -0.085 -0.139 -0.073 0.007 0.006 0.006 0.007 0.005 8 6.770 1.892 -0.048 1.700 1.842 1.645 -0.082 -0.136 -0.074 0.007 0.006 0.007 0.007 0.005 9 6.688 1.880 -0.039 1.728 1.682 1.658 -0.085 -0.080 -0.084 0.006 0.004 0.006 0.006 0.006 10 6.760 1.900 -0.051 1.697 1.828 1.644 -0.080 -0.134 -0.076 0.007 0.006 0.007 0.007 0.005 11 6.772 1.891 -0.048 1.697 1.854 1.644 -0.084 -0.140 -0.074 0.007 0.006 0.006 0.007 0.005 12 6.771 1.892 -0.048 1.700 1.842 1.645 -0.082 -0.136 -0.074 0.007 0.006 0.007 0.007 0.005 14 6.797 1.870 -0.048 1.706 1.754 1.782 -0.088 -0.103 -0.111 0.008 0.007 0.005 0.008 0.007 16 6.818 1.869 -0.050 1.732 1.767 1.775 -0.098 -0.105 -0.109 0.009 0.007 0.005 0.009 0.007 18 6.813 1.868 -0.048 1.740 1.750 1.776 -0.099 -0.102 -0.109 0.009 0.006 0.005 0.008 0.007 20 6.811 1.870 -0.050 1.732 1.767 1.766 -0.097 -0.105 -0.108 0.008 0.007 0.005 0.008 0.007 22 6.796 1.870 -0.048 1.706 1.752 1.782 -0.088 -0.103 -0.111 0.008 0.007 0.005 0.008 0.007 24 6.811 1.870 -0.050 1.732 1.767 1.766 -0.097 -0.105 -0.108 0.008 0.007 0.005 0.008 0.007 31 6.815 1.861 -0.045 1.770 1.749 1.762 -0.105 -0.107 -0.104 0.008 0.007 0.006 0.008 0.006 32 6.813 1.861 -0.045 1.764 1.749 1.764 -0.104 -0.106 -0.104 0.008 0.006 0.006 0.008 0.006 33 6.818 1.861 -0.045 1.769 1.754 1.762 -0.105 -0.108 -0.104 0.008 0.007 0.006 0.008 0.006 34 6.805 1.861 -0.044 1.771 1.731 1.764 -0.105 -0.104 -0.104 0.007 0.006 0.006 0.008 0.006 35 6.816 1.861 -0.045 1.770 1.749 1.763 -0.105 -0.107 -0.104 0.008 0.007 0.006 0.008 0.006 36 6.803 1.862 -0.043 1.770 1.731 1.763 -0.105 -0.104 -0.103 0.007 0.006 0.006 0.008 0.006 38 6.840 1.858 -0.046 1.768 1.768 1.778 -0.105 -0.107 -0.110 0.008 0.007 0.007 0.009 0.006 40 6.830 1.858 -0.045 1.765 1.761 1.775 -0.104 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 42 6.842 1.858 -0.046 1.770 1.768 1.779 -0.105 -0.107 -0.110 0.008 0.007 0.007 0.009 0.006 44 6.832 1.858 -0.045 1.765 1.760 1.778 -0.104 -0.107 -0.109 0.008 0.007 0.006 0.008 0.006 46 6.829 1.857 -0.044 1.750 1.775 1.775 -0.102 -0.110 -0.108 0.008 0.007 0.006 0.008 0.006 48 6.830 1.858 -0.045 1.765 1.761 1.775 -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 1.778 -0.105 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.833 1.856 -0.044 1.767 1.758 1.781 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 57 6.835 1.856 -0.044 1.767 1.762 1.779 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.838 1.857 -0.046 1.773 1.759 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 1.768 1.762 1.779 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.833 1.856 -0.044 1.767 1.758 1.781 -0.106 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 62 6.842 1.858 -0.047 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 1.766 1.781 1.774 -0.105 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.844 1.858 -0.047 1.767 1.785 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 1.781 1.773 -0.105 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.842 1.858 -0.047 1.767 1.780 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 1.781 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 1.720 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 6.777 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 1.712 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 2.659 1.836 0.004 0.082 0.335 0.193 0.002 0.043 0.020 0.014 0.025 0.037 0.046 0.021 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 877 MB siesta: ============================== Begin CG move = 17 ============================== outcoor: Atomic coordinates (fractional): 1.00842622 0.66096203 0.37039925 1 1 Zn 0.50684682 0.65828352 0.37243594 1 2 Zn 1.01044602 0.32625707 0.37055656 1 3 Zn 0.49635779 0.32596745 0.35963210 1 4 Zn 1.00862374 0.99155786 0.37046456 1 5 Zn 0.50722309 0.99577913 0.37216962 1 6 Zn 0.68218747 0.65856124 0.38785214 2 7 O 0.18327540 0.65899586 0.38663301 2 8 O 0.66254787 0.32768471 0.39246793 2 9 O 0.18979618 0.32562521 0.38754410 2 10 O 0.68359514 0.99459220 0.38741633 2 11 O 0.18296799 0.99213529 0.38654322 2 12 O 0.22703946 0.15837329 0.35142985 1 13 Zn 0.42416233 0.15320767 0.34334676 2 14 O 0.73226568 0.82713515 0.35253320 1 15 Zn 0.92296561 0.82572619 0.34793503 2 16 O 0.23265292 0.82679547 0.35203121 1 17 Zn 0.42474818 0.82729119 0.34842838 2 18 O 0.73275082 0.49316705 0.35344144 1 19 Zn 0.92386241 0.49022695 0.34840733 2 20 O 0.22706926 0.49416859 0.35139810 1 21 Zn 0.42402779 0.50059406 0.34331089 2 22 O 0.73273730 0.16099207 0.35387637 1 23 Zn 0.92400904 0.16152813 0.34841301 2 24 O 0.49478552 0.15437755 0.27974350 1 25 Zn 0.99471208 0.82677796 0.28473034 1 26 Zn 0.49391670 0.82744053 0.28594353 1 27 Zn 0.99360407 0.49349886 0.28456149 1 28 Zn 0.49485743 0.50079097 0.27985125 1 29 Zn 0.99362340 0.15973495 0.28456257 1 30 Zn 0.18497341 0.15946256 0.28539153 2 31 O 0.68709906 0.82559249 0.28589056 2 32 O 0.18578961 0.82567714 0.28598934 2 33 O 0.68805175 0.49036561 0.28652525 2 34 O 0.18503042 0.49219659 0.28540333 2 35 O 0.68815308 0.16171672 0.28663595 2 36 O 0.24380456 0.99271531 0.25183667 1 37 Zn 0.43742377 0.98698387 0.25099574 2 38 O 0.74429281 0.66004726 0.25195572 1 39 Zn 0.93780525 0.65973621 0.25222812 2 40 O 0.24363598 0.66079057 0.25179446 1 41 Zn 0.43691619 0.66656945 0.25079810 2 42 O 0.74473660 0.32666803 0.25040854 1 43 Zn 0.93856394 0.32595989 0.25201758 2 44 O 0.24456782 0.32659002 0.25168861 1 45 Zn 0.43738313 0.32770785 0.25165497 2 46 O 0.74412050 0.99341922 0.25204202 1 47 Zn 0.93770891 0.99199089 0.25222248 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 0.53017298 0.33603319 0.44397546 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 -0.4307 D Electric field for dipole correction = 0.000000 0.000000 0.000208 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92229.3193 -92228.6565 -92228.6661 0.0919 -3.5836 Dipole moment in unit cell = 0.0000 0.0000 13.1418 D Electric field for dipole correction = -0.000000 -0.000000 -0.006334 Ry/Bohr/e siesta: 2 -92247.5542 -92227.9972 -92228.0055 1.4061 -3.0044 Dipole moment in unit cell = -0.0000 -0.0000 -0.0453 D Electric field for dipole correction = 0.000000 0.000000 0.000022 Ry/Bohr/e siesta: 3 -92229.2557 -92228.6725 -92228.8463 0.0822 -3.5640 Dipole moment in unit cell = 0.0000 0.0000 0.9994 D Electric field for dipole correction = -0.000000 -0.000000 -0.000482 Ry/Bohr/e siesta: 4 -92229.1529 -92228.7072 -92228.7154 0.0617 -3.5380 Dipole moment in unit cell = 0.0000 0.0000 0.9649 D Electric field for dipole correction = -0.000000 -0.000000 -0.000465 Ry/Bohr/e siesta: 5 -92229.1451 -92228.7229 -92228.7310 0.0607 -3.5312 Dipole moment in unit cell = 0.0000 0.0000 0.8927 D Electric field for dipole correction = -0.000000 -0.000000 -0.000430 Ry/Bohr/e siesta: 6 -92229.1159 -92228.8759 -92228.8840 0.0518 -3.4753 Dipole moment in unit cell = 0.0000 0.0000 0.8545 D Electric field for dipole correction = -0.000000 -0.000000 -0.000412 Ry/Bohr/e siesta: 7 -92229.1131 -92228.8784 -92228.8872 0.0499 -3.4782 Dipole moment in unit cell = 0.0000 0.0000 1.1173 D Electric field for dipole correction = -0.000000 -0.000000 -0.000538 Ry/Bohr/e siesta: 8 -92229.1115 -92229.0452 -92229.0539 0.0148 -3.5197 Dipole moment in unit cell = 0.0000 0.0000 1.0488 D Electric field for dipole correction = -0.000000 -0.000000 -0.000506 Ry/Bohr/e siesta: 9 -92229.1113 -92229.0497 -92229.0581 0.0138 -3.5178 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: 10 -92229.1085 -92229.0890 -92229.0975 0.0097 -3.5001 Dipole moment in unit cell = 0.0000 0.0000 0.9022 D Electric field for dipole correction = -0.000000 -0.000000 -0.000435 Ry/Bohr/e siesta: 11 -92229.1068 -92229.0940 -92229.1024 0.0068 -3.5063 Dipole moment in unit cell = 0.0000 0.0000 0.8780 D Electric field for dipole correction = -0.000000 -0.000000 -0.000423 Ry/Bohr/e siesta: 12 -92229.1067 -92229.0960 -92229.1044 0.0067 -3.5050 Dipole moment in unit cell = 0.0000 0.0000 0.9540 D Electric field for dipole correction = -0.000000 -0.000000 -0.000460 Ry/Bohr/e siesta: 13 -92229.1059 -92229.1031 -92229.1115 0.0018 -3.5040 Dipole moment in unit cell = 0.0000 0.0000 0.9524 D Electric field for dipole correction = -0.000000 -0.000000 -0.000459 Ry/Bohr/e siesta: 14 -92229.1058 -92229.1033 -92229.1117 0.0013 -3.5035 Dipole moment in unit cell = 0.0000 0.0000 0.9627 D Electric field for dipole correction = -0.000000 -0.000000 -0.000464 Ry/Bohr/e siesta: 15 -92229.1057 -92229.1038 -92229.1122 0.0004 -3.5033 Dipole moment in unit cell = 0.0000 0.0000 0.9624 D Electric field for dipole correction = -0.000000 -0.000000 -0.000464 Ry/Bohr/e siesta: E_KS(eV) = -92229.1050 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.995092 -2.178216 0.101884 ---------------------------------------- Max 1.388581 Res 0.404925 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.388581 constrained Stress-tensor-Voigt (kbar): -26.42 -34.23 -20.26 0.22 -0.84 -0.59 (Free)E + p*V (eV/cell) -92177.9433 Target enthalpy (eV/cell) -92229.1134 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 0.461 0.226 1.977 1.983 1.971 1.976 1.970 0.007 0.003 0.002 0.003 0.008 0.234 0.187 0.226 2 11.241 0.466 0.225 1.978 1.980 1.973 1.974 1.970 0.007 0.004 0.002 0.004 0.008 0.240 0.189 0.221 3 11.256 0.481 0.221 1.976 1.983 1.972 1.975 1.972 0.007 0.003 0.002 0.003 0.008 0.238 0.186 0.229 4 11.236 0.249 0.395 1.972 1.974 1.954 1.971 1.971 0.009 0.006 0.003 0.005 0.011 0.265 0.229 0.222 5 11.234 0.460 0.227 1.978 1.983 1.971 1.976 1.970 0.007 0.003 0.002 0.003 0.008 0.234 0.187 0.225 6 11.238 0.466 0.224 1.978 1.981 1.973 1.974 1.970 0.007 0.003 0.002 0.003 0.008 0.238 0.187 0.221 13 11.237 0.372 0.239 1.983 1.973 1.975 1.983 1.972 0.002 0.007 0.007 0.004 0.005 0.248 0.245 0.224 15 11.216 0.377 0.224 1.983 1.974 1.976 1.982 1.972 0.003 0.007 0.007 0.004 0.005 0.237 0.240 0.226 17 11.214 0.359 0.236 1.983 1.973 1.976 1.982 1.972 0.002 0.006 0.007 0.004 0.005 0.242 0.241 0.227 19 11.236 0.417 0.209 1.982 1.975 1.975 1.980 1.973 0.003 0.007 0.008 0.006 0.005 0.223 0.241 0.231 21 11.238 0.372 0.239 1.983 1.973 1.975 1.983 1.972 0.002 0.007 0.008 0.004 0.005 0.248 0.245 0.225 23 11.237 0.417 0.210 1.982 1.975 1.975 1.981 1.973 0.003 0.007 0.008 0.006 0.005 0.224 0.242 0.232 25 11.198 0.325 0.260 1.979 1.974 1.977 1.981 1.973 0.005 0.004 0.005 0.004 0.007 0.244 0.228 0.233 26 11.191 0.331 0.248 1.980 1.973 1.978 1.980 1.974 0.005 0.004 0.005 0.004 0.006 0.241 0.229 0.232 27 11.180 0.322 0.252 1.981 1.973 1.977 1.978 1.975 0.004 0.005 0.006 0.005 0.006 0.235 0.231 0.230 28 11.193 0.338 0.244 1.980 1.973 1.978 1.980 1.974 0.005 0.004 0.005 0.004 0.006 0.241 0.228 0.231 29 11.195 0.322 0.261 1.978 1.973 1.977 1.980 1.973 0.005 0.004 0.005 0.004 0.007 0.244 0.228 0.232 30 11.193 0.339 0.243 1.980 1.973 1.978 1.980 1.974 0.005 0.004 0.005 0.004 0.006 0.241 0.228 0.231 37 11.190 0.379 0.215 1.981 1.976 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.228 0.231 0.222 39 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 0.227 0.231 0.228 41 11.188 0.375 0.217 1.981 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.227 0.230 0.222 43 11.200 0.388 0.211 1.982 1.975 1.975 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.226 0.233 0.228 45 11.192 0.381 0.214 1.981 1.976 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.227 0.231 0.223 47 11.204 0.395 0.207 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.227 0.231 0.227 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 0.227 0.226 50 11.167 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 0.228 0.225 51 11.161 0.308 0.254 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.005 0.004 0.006 0.235 0.227 0.226 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 0.233 0.228 0.226 53 11.170 0.317 0.251 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.006 0.004 0.005 0.238 0.228 0.226 54 11.167 0.326 0.244 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.233 0.227 0.225 61 11.157 0.309 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.230 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 0.229 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 0.230 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 0.230 69 11.156 0.309 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.230 0.228 0.229 71 11.156 0.307 0.254 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.229 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 0.248 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 11.193 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 85 11.209 0.479 0.192 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 87 11.208 0.479 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.168 0.229 89 11.209 0.479 0.192 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 91 11.209 0.479 0.192 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 93 11.208 0.479 0.192 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 95 11.209 0.479 0.192 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.768 1.896 -0.050 1.697 1.844 1.643 -0.085 -0.138 -0.071 0.007 0.006 0.006 0.007 0.005 8 6.764 1.896 -0.049 1.699 1.830 1.642 -0.082 -0.134 -0.071 0.007 0.006 0.007 0.007 0.005 9 6.699 1.868 -0.037 1.738 1.681 1.677 -0.087 -0.079 -0.089 0.006 0.004 0.006 0.006 0.007 10 6.749 1.905 -0.051 1.693 1.816 1.641 -0.079 -0.131 -0.076 0.007 0.006 0.007 0.007 0.005 11 6.770 1.894 -0.049 1.692 1.850 1.647 -0.083 -0.139 -0.073 0.007 0.006 0.007 0.007 0.005 12 6.766 1.895 -0.049 1.701 1.830 1.644 -0.083 -0.134 -0.071 0.007 0.006 0.007 0.007 0.005 14 6.801 1.871 -0.049 1.704 1.758 1.783 -0.087 -0.104 -0.112 0.008 0.007 0.005 0.008 0.007 16 6.817 1.870 -0.051 1.729 1.769 1.774 -0.097 -0.105 -0.110 0.009 0.007 0.005 0.009 0.007 18 6.811 1.868 -0.048 1.737 1.750 1.776 -0.098 -0.100 -0.109 0.008 0.006 0.005 0.008 0.007 20 6.809 1.870 -0.050 1.732 1.770 1.760 -0.097 -0.104 -0.107 0.008 0.007 0.005 0.008 0.007 22 6.796 1.870 -0.048 1.703 1.755 1.782 -0.088 -0.103 -0.111 0.008 0.007 0.005 0.008 0.007 24 6.808 1.871 -0.050 1.731 1.769 1.760 -0.097 -0.104 -0.107 0.008 0.007 0.005 0.008 0.007 31 6.812 1.862 -0.045 1.770 1.743 1.762 -0.106 -0.106 -0.103 0.008 0.006 0.006 0.008 0.006 32 6.809 1.862 -0.045 1.761 1.742 1.767 -0.104 -0.105 -0.104 0.007 0.006 0.006 0.008 0.006 33 6.815 1.861 -0.045 1.770 1.749 1.763 -0.106 -0.107 -0.104 0.008 0.006 0.006 0.008 0.006 34 6.796 1.863 -0.043 1.768 1.719 1.765 -0.104 -0.101 -0.103 0.007 0.006 0.006 0.008 0.006 35 6.812 1.862 -0.045 1.770 1.743 1.762 -0.106 -0.106 -0.103 0.008 0.006 0.006 0.008 0.006 36 6.794 1.863 -0.043 1.767 1.719 1.763 -0.104 -0.101 -0.103 0.007 0.006 0.006 0.008 0.006 38 6.839 1.859 -0.047 1.764 1.768 1.780 -0.103 -0.107 -0.111 0.008 0.007 0.007 0.009 0.006 40 6.825 1.858 -0.044 1.763 1.756 1.774 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 42 6.840 1.859 -0.047 1.766 1.767 1.780 -0.104 -0.107 -0.111 0.008 0.007 0.007 0.009 0.006 44 6.826 1.858 -0.044 1.763 1.755 1.776 -0.103 -0.105 -0.109 0.008 0.007 0.006 0.008 0.006 46 6.827 1.858 -0.045 1.747 1.775 1.775 -0.101 -0.109 -0.109 0.008 0.007 0.006 0.008 0.006 48 6.825 1.858 -0.044 1.763 1.756 1.774 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 55 6.832 1.857 -0.044 1.767 1.758 1.779 -0.105 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 56 6.830 1.857 -0.044 1.766 1.755 1.780 -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 1.759 1.779 -0.105 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 58 6.837 1.857 -0.046 1.773 1.756 1.782 -0.107 -0.106 -0.109 0.009 0.007 0.007 0.008 0.006 59 6.832 1.857 -0.044 1.766 1.759 1.779 -0.105 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 60 6.830 1.857 -0.044 1.766 1.755 1.780 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 62 6.842 1.859 -0.047 1.766 1.779 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.843 1.859 -0.048 1.766 1.781 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.844 1.858 -0.047 1.767 1.785 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 1.781 1.773 -0.105 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.842 1.859 -0.047 1.767 1.779 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 1.781 1.773 -0.106 -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 1.763 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 1.876 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 -0.037 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 2.628 1.793 0.005 0.093 0.303 0.193 0.006 0.042 0.031 0.017 0.030 0.042 0.049 0.023 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 877 MB siesta: ============================== Begin CG move = 18 ============================== outcoor: Atomic coordinates (fractional): 1.01071115 0.66075113 0.37024915 1 1 Zn 0.50853970 0.65592294 0.37242550 1 2 Zn 1.01158554 0.32551040 0.37039848 1 3 Zn 0.49560523 0.32457449 0.36022251 1 4 Zn 1.01121275 0.99031867 0.37034660 1 5 Zn 0.50865709 0.99636135 0.37207124 1 6 Zn 0.68155260 0.65716946 0.38975049 2 7 O 0.18292328 0.65799393 0.38835908 2 8 O 0.65520539 0.32723353 0.39515558 2 9 O 0.19096668 0.32492097 0.38931338 2 10 O 0.68323987 0.99478561 0.38919893 2 11 O 0.18237586 0.99159986 0.38822042 2 12 O 0.22721117 0.15776546 0.35223538 1 13 Zn 0.42475424 0.15345794 0.34346876 2 14 O 0.73210134 0.82699224 0.35374597 1 15 Zn 0.92414869 0.82519521 0.34804060 2 16 O 0.23231527 0.82664091 0.35307331 1 17 Zn 0.42658529 0.82734968 0.34876555 2 18 O 0.73274936 0.49218812 0.35498431 1 19 Zn 0.92395593 0.48886107 0.34857007 2 20 O 0.22713302 0.49377033 0.35220533 1 21 Zn 0.42446831 0.50031905 0.34340974 2 22 O 0.73254950 0.16030201 0.35555571 1 23 Zn 0.92429600 0.16198720 0.34857923 2 24 O 0.49430603 0.15291639 0.27966062 1 25 Zn 0.99509812 0.82646546 0.28525687 1 26 Zn 0.49312382 0.82740500 0.28669831 1 27 Zn 0.99357725 0.49313659 0.28529964 1 28 Zn 0.49439418 0.50119609 0.27965120 1 29 Zn 0.99375111 0.15930690 0.28529721 1 30 Zn 0.18453786 0.15887087 0.28640333 2 31 O 0.68752236 0.82482984 0.28682969 2 32 O 0.18523068 0.82493495 0.28704288 2 33 O 0.68833827 0.48941598 0.28755187 2 34 O 0.18463797 0.49153527 0.28644149 2 35 O 0.68849295 0.16133990 0.28767797 2 36 O 0.24342088 0.99219467 0.25217462 1 37 Zn 0.43911597 0.98604217 0.25139669 2 38 O 0.74380264 0.66028577 0.25247293 1 39 Zn 0.93916096 0.65932629 0.25238700 2 40 O 0.24322357 0.66094293 0.25213778 1 41 Zn 0.43843823 0.66638158 0.25114714 2 42 O 0.74404485 0.32636633 0.25068112 1 43 Zn 0.93974722 0.32534228 0.25212180 2 44 O 0.24483987 0.32616632 0.25211450 1 45 Zn 0.43904783 0.32751792 0.25165069 2 46 O 0.74357070 0.99287795 0.25257654 1 47 Zn 0.93901387 0.99101256 0.25237408 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 0.53978836 0.33607728 0.44291289 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 -0.3894 D Electric field for dipole correction = 0.000000 0.000000 0.000188 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92229.2380 -92228.8211 -92228.8295 0.1183 -3.6318 Dipole moment in unit cell = 0.0000 0.0000 7.5797 D Electric field for dipole correction = -0.000000 -0.000000 -0.003653 Ry/Bohr/e siesta: 2 -92233.5115 -92228.6255 -92228.6335 1.2898 -3.7787 Dipole moment in unit cell = 0.0000 0.0000 0.0680 D Electric field for dipole correction = -0.000000 -0.000000 -0.000033 Ry/Bohr/e siesta: 3 -92229.1792 -92228.8433 -92228.9236 0.1006 -3.6075 Dipole moment in unit cell = 0.0000 0.0000 0.8500 D Electric field for dipole correction = -0.000000 -0.000000 -0.000410 Ry/Bohr/e siesta: 4 -92229.1335 -92228.8725 -92228.8804 0.0684 -3.5779 Dipole moment in unit cell = 0.0000 0.0000 0.7814 D Electric field for dipole correction = -0.000000 -0.000000 -0.000377 Ry/Bohr/e siesta: 5 -92229.1249 -92228.8868 -92228.8946 0.0604 -3.5661 Dipole moment in unit cell = 0.0000 0.0000 0.4669 D Electric field for dipole correction = -0.000000 -0.000000 -0.000225 Ry/Bohr/e siesta: 6 -92229.1196 -92228.9577 -92228.9656 0.0377 -3.5071 Dipole moment in unit cell = 0.0000 0.0000 0.6100 D Electric field for dipole correction = -0.000000 -0.000000 -0.000294 Ry/Bohr/e siesta: 7 -92229.1176 -92228.9610 -92228.9691 0.0372 -3.5111 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: 8 -92229.1105 -92229.0274 -92229.0355 0.0179 -3.5520 Dipole moment in unit cell = 0.0000 0.0000 0.7669 D Electric field for dipole correction = -0.000000 -0.000000 -0.000370 Ry/Bohr/e siesta: 9 -92229.1115 -92229.0360 -92229.0439 0.0176 -3.5533 Dipole moment in unit cell = 0.0000 0.0000 0.5992 D Electric field for dipole correction = -0.000000 -0.000000 -0.000289 Ry/Bohr/e siesta: 10 -92229.1064 -92229.0791 -92229.0870 0.0052 -3.5525 Dipole moment in unit cell = 0.0000 0.0000 0.5951 D Electric field for dipole correction = -0.000000 -0.000000 -0.000287 Ry/Bohr/e siesta: 11 -92229.1063 -92229.0794 -92229.0874 0.0051 -3.5517 Dipole moment in unit cell = 0.0000 0.0000 0.6067 D Electric field for dipole correction = -0.000000 -0.000000 -0.000292 Ry/Bohr/e siesta: 12 -92229.1058 -92229.0921 -92229.1001 0.0021 -3.5489 Dipole moment in unit cell = 0.0000 0.0000 0.6154 D Electric field for dipole correction = -0.000000 -0.000000 -0.000297 Ry/Bohr/e siesta: 13 -92229.1057 -92229.0931 -92229.1010 0.0018 -3.5489 Dipole moment in unit cell = 0.0000 0.0000 0.6236 D Electric field for dipole correction = -0.000000 -0.000000 -0.000301 Ry/Bohr/e siesta: 14 -92229.1057 -92229.0979 -92229.1058 0.0006 -3.5480 Dipole moment in unit cell = 0.0000 0.0000 0.6231 D Electric field for dipole correction = -0.000000 -0.000000 -0.000300 Ry/Bohr/e siesta: 15 -92229.1057 -92229.0983 -92229.1062 0.0005 -3.5481 Dipole moment in unit cell = 0.0000 0.0000 0.6272 D Electric field for dipole correction = -0.000000 -0.000000 -0.000302 Ry/Bohr/e siesta: E_KS(eV) = -92229.1028 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 6.079194 -2.275451 -0.328509 ---------------------------------------- Max 1.387780 Res 0.433535 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.119775 constrained Stress-tensor-Voigt (kbar): -25.88 -33.03 -19.58 0.11 -1.18 -0.64 (Free)E + p*V (eV/cell) -92179.4677 Target enthalpy (eV/cell) -92229.1107 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 11.242 0.462 0.230 1.977 1.983 1.971 1.974 1.970 0.007 0.003 0.002 0.003 0.008 0.235 0.190 0.226 2 11.237 0.460 0.229 1.978 1.980 1.974 1.972 1.970 0.007 0.004 0.003 0.004 0.008 0.240 0.190 0.219 3 11.264 0.483 0.222 1.976 1.983 1.973 1.974 1.972 0.007 0.003 0.002 0.003 0.008 0.240 0.187 0.231 4 11.230 0.256 0.390 1.972 1.974 1.957 1.970 1.971 0.009 0.006 0.003 0.005 0.010 0.264 0.230 0.213 5 11.240 0.459 0.232 1.977 1.983 1.971 1.974 1.970 0.007 0.003 0.002 0.003 0.008 0.235 0.190 0.225 6 11.233 0.459 0.228 1.978 1.981 1.974 1.973 1.971 0.007 0.003 0.002 0.003 0.008 0.239 0.187 0.219 13 11.244 0.378 0.238 1.983 1.973 1.974 1.983 1.972 0.002 0.007 0.008 0.004 0.005 0.249 0.244 0.225 15 11.224 0.393 0.217 1.983 1.974 1.976 1.982 1.973 0.003 0.007 0.007 0.005 0.005 0.235 0.238 0.224 17 11.225 0.370 0.233 1.983 1.974 1.976 1.982 1.973 0.002 0.007 0.007 0.004 0.005 0.242 0.240 0.227 19 11.246 0.435 0.205 1.982 1.976 1.975 1.980 1.973 0.003 0.007 0.008 0.006 0.005 0.219 0.241 0.232 21 11.245 0.378 0.238 1.983 1.973 1.974 1.983 1.972 0.002 0.007 0.008 0.004 0.005 0.249 0.244 0.226 23 11.248 0.434 0.206 1.982 1.976 1.975 1.980 1.973 0.003 0.007 0.008 0.006 0.005 0.220 0.241 0.232 25 11.197 0.325 0.260 1.979 1.973 1.977 1.981 1.973 0.005 0.004 0.005 0.003 0.007 0.244 0.227 0.234 26 11.188 0.324 0.252 1.980 1.973 1.978 1.980 1.974 0.005 0.004 0.005 0.004 0.006 0.242 0.229 0.232 27 11.176 0.316 0.255 1.981 1.973 1.976 1.978 1.975 0.004 0.005 0.006 0.005 0.006 0.235 0.232 0.231 28 11.192 0.337 0.244 1.981 1.973 1.977 1.980 1.974 0.005 0.004 0.005 0.004 0.006 0.242 0.228 0.231 29 11.192 0.320 0.262 1.978 1.973 1.977 1.981 1.973 0.005 0.004 0.005 0.003 0.007 0.243 0.227 0.232 30 11.192 0.337 0.244 1.981 1.973 1.977 1.980 1.974 0.005 0.004 0.005 0.004 0.006 0.242 0.228 0.231 37 11.202 0.399 0.206 1.981 1.976 1.976 1.980 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.231 0.221 39 11.213 0.411 0.200 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.226 0.231 0.228 41 11.199 0.395 0.207 1.981 1.976 1.976 1.980 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.231 0.222 43 11.209 0.407 0.202 1.983 1.975 1.975 1.980 1.976 0.004 0.006 0.007 0.005 0.006 0.225 0.233 0.227 45 11.203 0.401 0.204 1.981 1.976 1.976 1.980 1.975 0.004 0.006 0.007 0.005 0.006 0.226 0.231 0.223 47 11.215 0.415 0.198 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.226 0.231 0.227 49 11.165 0.314 0.252 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.236 0.226 0.226 50 11.167 0.327 0.243 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.233 0.228 0.225 51 11.162 0.311 0.252 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.005 0.004 0.006 0.235 0.227 0.226 52 11.167 0.324 0.245 1.981 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.233 0.228 0.226 53 11.170 0.317 0.251 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.005 0.004 0.005 0.238 0.228 0.226 54 11.167 0.328 0.243 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.233 0.228 0.225 61 11.157 0.310 0.252 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.230 0.228 0.229 63 11.156 0.311 0.251 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 65 11.156 0.309 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.228 0.230 67 11.156 0.309 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.228 0.230 69 11.157 0.310 0.252 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 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 0.228 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 11.192 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 0.248 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 11.209 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 0.479 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 11.210 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 11.208 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 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 6.763 1.900 -0.051 1.692 1.837 1.644 -0.084 -0.137 -0.070 0.007 0.006 0.007 0.007 0.005 8 6.756 1.900 -0.050 1.699 1.816 1.640 -0.082 -0.131 -0.069 0.007 0.006 0.007 0.007 0.005 9 6.738 1.864 -0.042 1.748 1.706 1.711 -0.089 -0.089 -0.100 0.006 0.004 0.006 0.006 0.007 10 6.736 1.910 -0.051 1.689 1.801 1.638 -0.077 -0.129 -0.075 0.006 0.006 0.007 0.007 0.005 11 6.767 1.898 -0.050 1.686 1.844 1.650 -0.082 -0.138 -0.072 0.007 0.006 0.007 0.007 0.005 12 6.760 1.899 -0.050 1.701 1.817 1.642 -0.083 -0.131 -0.068 0.007 0.007 0.007 0.007 0.005 14 6.804 1.871 -0.049 1.703 1.764 1.783 -0.086 -0.105 -0.112 0.008 0.007 0.005 0.008 0.007 16 6.816 1.871 -0.051 1.726 1.771 1.773 -0.096 -0.104 -0.110 0.008 0.007 0.005 0.008 0.007 18 6.809 1.869 -0.048 1.735 1.749 1.777 -0.098 -0.099 -0.110 0.008 0.007 0.005 0.008 0.007 20 6.806 1.871 -0.050 1.733 1.771 1.753 -0.097 -0.104 -0.106 0.008 0.007 0.005 0.008 0.007 22 6.797 1.869 -0.047 1.702 1.759 1.781 -0.088 -0.103 -0.111 0.008 0.007 0.005 0.008 0.007 24 6.805 1.871 -0.050 1.731 1.770 1.754 -0.097 -0.104 -0.106 0.008 0.007 0.005 0.008 0.007 31 6.809 1.863 -0.046 1.771 1.738 1.762 -0.106 -0.105 -0.103 0.008 0.006 0.006 0.008 0.006 32 6.804 1.863 -0.044 1.759 1.735 1.770 -0.103 -0.104 -0.105 0.007 0.006 0.006 0.008 0.006 33 6.813 1.862 -0.046 1.771 1.744 1.764 -0.106 -0.107 -0.103 0.008 0.006 0.006 0.008 0.006 34 6.786 1.864 -0.042 1.765 1.707 1.765 -0.103 -0.099 -0.102 0.007 0.006 0.006 0.008 0.006 35 6.808 1.863 -0.045 1.770 1.738 1.762 -0.106 -0.105 -0.102 0.007 0.006 0.006 0.008 0.006 36 6.784 1.864 -0.042 1.763 1.706 1.763 -0.102 -0.099 -0.102 0.007 0.006 0.006 0.008 0.006 38 6.839 1.860 -0.047 1.759 1.768 1.782 -0.101 -0.107 -0.113 0.008 0.007 0.007 0.009 0.006 40 6.820 1.858 -0.043 1.762 1.751 1.772 -0.102 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 42 6.839 1.859 -0.047 1.762 1.767 1.781 -0.102 -0.107 -0.112 0.008 0.007 0.007 0.009 0.006 44 6.821 1.858 -0.043 1.761 1.750 1.775 -0.102 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 46 6.825 1.858 -0.045 1.744 1.775 1.775 -0.101 -0.109 -0.109 0.008 0.007 0.006 0.008 0.006 48 6.820 1.858 -0.043 1.762 1.751 1.772 -0.102 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 55 6.830 1.857 -0.044 1.767 1.755 1.779 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 56 6.828 1.857 -0.044 1.765 1.753 1.779 -0.105 -0.106 -0.107 0.008 0.006 0.006 0.008 0.006 57 6.831 1.857 -0.044 1.767 1.755 1.780 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 58 6.835 1.858 -0.046 1.772 1.753 1.783 -0.107 -0.105 -0.109 0.009 0.007 0.007 0.008 0.006 59 6.830 1.857 -0.044 1.765 1.756 1.778 -0.104 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 60 6.827 1.857 -0.044 1.766 1.753 1.779 -0.105 -0.106 -0.107 0.008 0.006 0.006 0.008 0.006 62 6.841 1.859 -0.048 1.766 1.778 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.843 1.859 -0.048 1.766 1.781 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.844 1.859 -0.047 1.766 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 -0.048 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 -0.047 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 1.781 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 -0.100 -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 6.777 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 -0.083 -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 1.720 0.008 0.103 0.282 0.195 0.013 0.037 0.040 0.020 0.035 0.045 0.051 0.024 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 877 MB siesta: ============================== Begin CG move = 19 ============================== outcoor: Atomic coordinates (fractional): 1.00939482 0.66087263 0.37033562 1 1 Zn 0.50756445 0.65728285 0.37243152 1 2 Zn 1.01092907 0.32594055 0.37048955 1 3 Zn 0.49603877 0.32537696 0.35988238 1 4 Zn 1.00972125 0.99103255 0.37041455 1 5 Zn 0.50783098 0.99602594 0.37212792 1 6 Zn 0.68191834 0.65797125 0.38865687 2 7 O 0.18312613 0.65857113 0.38736471 2 8 O 0.65943533 0.32749345 0.39360725 2 9 O 0.19029236 0.32532667 0.38829411 2 10 O 0.68344454 0.99467419 0.38817199 2 11 O 0.18271698 0.99190832 0.38725420 2 12 O 0.22711225 0.15811563 0.35177132 1 13 Zn 0.42441325 0.15331376 0.34339848 2 14 O 0.73219602 0.82707457 0.35304730 1 15 Zn 0.92346713 0.82550110 0.34797978 2 16 O 0.23250979 0.82672995 0.35247297 1 17 Zn 0.42552695 0.82731599 0.34857131 2 18 O 0.73275020 0.49275207 0.35409548 1 19 Zn 0.92390205 0.48964794 0.34847632 2 20 O 0.22709628 0.49399977 0.35174029 1 21 Zn 0.42421453 0.50047748 0.34335279 2 22 O 0.73265769 0.16069954 0.35458826 1 23 Zn 0.92413068 0.16172273 0.34848347 2 24 O 0.49458226 0.15375815 0.27970837 1 25 Zn 0.99487572 0.82664549 0.28495354 1 26 Zn 0.49358059 0.82742547 0.28626348 1 27 Zn 0.99359270 0.49334529 0.28487440 1 28 Zn 0.49466105 0.50096270 0.27976645 1 29 Zn 0.99367754 0.15955349 0.28487399 1 30 Zn 0.18478877 0.15921174 0.28582044 2 31 O 0.68727850 0.82526920 0.28628867 2 32 O 0.18555267 0.82536252 0.28643594 2 33 O 0.68817321 0.48996305 0.28696044 2 34 O 0.18486406 0.49191625 0.28584342 2 35 O 0.68829715 0.16155698 0.28707767 2 36 O 0.24364191 0.99249460 0.25197993 1 37 Zn 0.43814111 0.98658468 0.25116571 2 38 O 0.74408503 0.66014837 0.25217497 1 39 Zn 0.93837995 0.65956244 0.25229547 2 40 O 0.24346116 0.66085516 0.25194000 1 41 Zn 0.43756140 0.66648981 0.25094606 2 42 O 0.74444336 0.32654014 0.25052409 1 43 Zn 0.93906555 0.32569808 0.25206176 2 44 O 0.24468315 0.32641041 0.25186915 1 45 Zn 0.43808881 0.32762734 0.25165316 2 46 O 0.74388744 0.99318977 0.25226861 1 47 Zn 0.93826210 0.99157617 0.25228674 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 0.53424903 0.33605188 0.44352503 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 1.7512 D Electric field for dipole correction = -0.000000 -0.000000 -0.000844 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92229.2236 -92229.2515 -92229.2595 0.0777 -3.5521 Dipole moment in unit cell = -0.0000 -0.0000 -10.3645 D Electric field for dipole correction = 0.000000 0.000000 0.004995 Ry/Bohr/e siesta: 2 -92233.9101 -92228.2970 -92228.3081 1.3159 -4.0470 Dipole moment in unit cell = 0.0000 0.0000 1.0082 D Electric field for dipole correction = -0.000000 -0.000000 -0.000486 Ry/Bohr/e siesta: 3 -92229.1638 -92229.2417 -92229.2768 0.0599 -3.5042 Dipole moment in unit cell = 0.0000 0.0000 0.6863 D Electric field for dipole correction = -0.000000 -0.000000 -0.000331 Ry/Bohr/e siesta: 4 -92229.1561 -92229.2339 -92229.2424 0.0510 -3.5008 Dipole moment in unit cell = 0.0000 0.0000 0.6874 D Electric field for dipole correction = -0.000000 -0.000000 -0.000331 Ry/Bohr/e siesta: 5 -92229.1550 -92229.2326 -92229.2409 0.0497 -3.5023 Dipole moment in unit cell = 0.0000 0.0000 0.8789 D Electric field for dipole correction = -0.000000 -0.000000 -0.000424 Ry/Bohr/e siesta: 6 -92229.1499 -92229.1835 -92229.1919 0.0240 -3.5524 Dipole moment in unit cell = 0.0000 0.0000 0.9915 D Electric field for dipole correction = -0.000000 -0.000000 -0.000478 Ry/Bohr/e siesta: 7 -92229.1456 -92229.1724 -92229.1804 0.0176 -3.5423 Dipole moment in unit cell = 0.0000 0.0000 0.9148 D Electric field for dipole correction = -0.000000 -0.000000 -0.000441 Ry/Bohr/e siesta: 8 -92229.1447 -92229.1431 -92229.1512 0.0102 -3.5181 Dipole moment in unit cell = 0.0000 0.0000 0.7641 D Electric field for dipole correction = -0.000000 -0.000000 -0.000368 Ry/Bohr/e siesta: 9 -92229.1450 -92229.1386 -92229.1467 0.0107 -3.5140 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: 10 -92229.1424 -92229.1351 -92229.1432 0.0045 -3.5176 Dipole moment in unit cell = 0.0000 0.0000 0.8814 D Electric field for dipole correction = -0.000000 -0.000000 -0.000425 Ry/Bohr/e siesta: 11 -92229.1424 -92229.1359 -92229.1441 0.0041 -3.5164 Dipole moment in unit cell = 0.0000 0.0000 0.8557 D Electric field for dipole correction = -0.000000 -0.000000 -0.000412 Ry/Bohr/e siesta: 12 -92229.1421 -92229.1385 -92229.1467 0.0011 -3.5193 Dipole moment in unit cell = 0.0000 0.0000 0.8539 D Electric field for dipole correction = -0.000000 -0.000000 -0.000412 Ry/Bohr/e siesta: 13 -92229.1421 -92229.1387 -92229.1468 0.0010 -3.5192 Dipole moment in unit cell = 0.0000 0.0000 0.8500 D Electric field for dipole correction = -0.000000 -0.000000 -0.000410 Ry/Bohr/e siesta: 14 -92229.1422 -92229.1403 -92229.1484 0.0004 -3.5190 Dipole moment in unit cell = 0.0000 0.0000 0.8527 D Electric field for dipole correction = -0.000000 -0.000000 -0.000411 Ry/Bohr/e siesta: E_KS(eV) = -92229.1406 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 5.399511 -2.172580 -0.100974 ---------------------------------------- Max 1.387047 Res 0.416530 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.287109 constrained Stress-tensor-Voigt (kbar): -26.12 -33.73 -19.91 0.17 -0.97 -0.68 (Free)E + p*V (eV/cell) -92178.7050 Target enthalpy (eV/cell) -92229.1487 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 11.238 0.462 0.228 1.977 1.983 1.971 1.975 1.970 0.007 0.003 0.002 0.003 0.008 0.235 0.188 0.226 2 11.240 0.463 0.227 1.978 1.980 1.974 1.973 1.970 0.007 0.004 0.002 0.004 0.008 0.240 0.190 0.220 3 11.260 0.482 0.221 1.976 1.983 1.972 1.975 1.972 0.007 0.003 0.002 0.003 0.008 0.239 0.186 0.230 4 11.232 0.251 0.394 1.972 1.974 1.955 1.970 1.971 0.009 0.006 0.003 0.005 0.011 0.265 0.229 0.218 5 11.236 0.459 0.229 1.977 1.983 1.971 1.975 1.970 0.007 0.003 0.002 0.003 0.008 0.235 0.188 0.225 6 11.236 0.463 0.226 1.978 1.981 1.974 1.974 1.971 0.007 0.003 0.002 0.003 0.008 0.239 0.187 0.220 13 11.240 0.374 0.239 1.983 1.973 1.975 1.983 1.972 0.002 0.007 0.008 0.004 0.005 0.248 0.245 0.224 15 11.220 0.384 0.221 1.983 1.974 1.976 1.982 1.973 0.003 0.007 0.007 0.004 0.005 0.236 0.239 0.225 17 11.219 0.364 0.234 1.983 1.974 1.976 1.982 1.972 0.002 0.006 0.007 0.004 0.005 0.242 0.240 0.227 19 11.241 0.425 0.207 1.982 1.976 1.975 1.980 1.973 0.003 0.007 0.008 0.006 0.005 0.221 0.241 0.232 21 11.241 0.374 0.238 1.983 1.973 1.975 1.983 1.972 0.002 0.007 0.008 0.004 0.005 0.248 0.245 0.225 23 11.242 0.424 0.208 1.982 1.976 1.975 1.981 1.973 0.003 0.007 0.008 0.006 0.005 0.222 0.241 0.232 25 11.198 0.325 0.260 1.979 1.974 1.977 1.981 1.973 0.005 0.004 0.005 0.003 0.007 0.244 0.227 0.233 26 11.190 0.328 0.249 1.980 1.973 1.978 1.980 1.974 0.005 0.004 0.005 0.004 0.006 0.242 0.229 0.232 27 11.178 0.319 0.253 1.981 1.973 1.977 1.978 1.975 0.004 0.005 0.006 0.005 0.006 0.235 0.231 0.231 28 11.193 0.338 0.244 1.981 1.973 1.978 1.980 1.974 0.005 0.004 0.005 0.004 0.006 0.242 0.228 0.231 29 11.193 0.321 0.261 1.978 1.973 1.977 1.981 1.973 0.005 0.004 0.005 0.004 0.007 0.244 0.227 0.232 30 11.193 0.338 0.244 1.981 1.973 1.978 1.980 1.974 0.005 0.004 0.005 0.004 0.006 0.242 0.228 0.231 37 11.195 0.387 0.211 1.981 1.976 1.976 1.980 1.975 0.004 0.006 0.007 0.005 0.006 0.227 0.231 0.222 39 11.207 0.400 0.205 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.226 0.231 0.228 41 11.193 0.384 0.213 1.981 1.975 1.976 1.980 1.975 0.004 0.006 0.007 0.005 0.006 0.227 0.231 0.222 43 11.204 0.396 0.207 1.982 1.975 1.975 1.980 1.976 0.004 0.006 0.006 0.005 0.006 0.226 0.233 0.227 45 11.197 0.390 0.210 1.981 1.976 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.227 0.231 0.223 47 11.209 0.404 0.203 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.226 0.231 0.227 49 11.164 0.312 0.253 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.005 0.004 0.006 0.236 0.227 0.226 50 11.167 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 0.228 0.225 51 11.161 0.310 0.253 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.005 0.004 0.006 0.235 0.227 0.226 52 11.167 0.323 0.245 1.981 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.233 0.228 0.226 53 11.170 0.317 0.251 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.005 0.004 0.005 0.238 0.228 0.226 54 11.167 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 0.228 0.225 61 11.157 0.309 0.252 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.230 0.228 0.229 63 11.156 0.310 0.252 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.228 0.229 65 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 0.229 0.228 0.230 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 0.230 69 11.157 0.309 0.252 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.230 0.228 0.229 71 11.156 0.308 0.254 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.228 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 0.248 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 11.193 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 11.208 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 0.168 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 6.766 1.898 -0.050 1.695 1.841 1.643 -0.084 -0.138 -0.071 0.007 0.006 0.007 0.007 0.005 8 6.760 1.898 -0.050 1.699 1.824 1.642 -0.083 -0.133 -0.070 0.007 0.006 0.007 0.007 0.005 9 6.711 1.865 -0.038 1.742 1.687 1.689 -0.088 -0.081 -0.093 0.006 0.004 0.006 0.006 0.007 10 6.743 1.907 -0.051 1.691 1.810 1.640 -0.078 -0.130 -0.075 0.007 0.006 0.007 0.007 0.005 11 6.769 1.896 -0.050 1.690 1.848 1.648 -0.083 -0.139 -0.073 0.007 0.006 0.007 0.007 0.005 12 6.764 1.897 -0.050 1.701 1.825 1.643 -0.083 -0.133 -0.070 0.007 0.006 0.007 0.007 0.005 14 6.802 1.871 -0.049 1.704 1.760 1.783 -0.087 -0.104 -0.112 0.008 0.007 0.005 0.008 0.007 16 6.816 1.870 -0.051 1.728 1.770 1.774 -0.097 -0.104 -0.110 0.008 0.007 0.005 0.008 0.007 18 6.810 1.869 -0.048 1.736 1.750 1.776 -0.098 -0.100 -0.110 0.008 0.006 0.005 0.008 0.007 20 6.807 1.871 -0.050 1.732 1.770 1.757 -0.097 -0.104 -0.106 0.008 0.007 0.005 0.008 0.007 22 6.796 1.870 -0.047 1.703 1.756 1.782 -0.088 -0.103 -0.111 0.008 0.007 0.005 0.008 0.007 24 6.807 1.871 -0.050 1.731 1.769 1.757 -0.097 -0.104 -0.107 0.008 0.007 0.005 0.008 0.007 31 6.811 1.862 -0.046 1.771 1.741 1.762 -0.106 -0.105 -0.103 0.008 0.006 0.006 0.008 0.006 32 6.807 1.862 -0.044 1.760 1.739 1.769 -0.103 -0.105 -0.104 0.007 0.006 0.006 0.008 0.006 33 6.815 1.862 -0.045 1.770 1.747 1.763 -0.106 -0.107 -0.104 0.008 0.006 0.006 0.008 0.006 34 6.792 1.863 -0.042 1.767 1.714 1.765 -0.104 -0.100 -0.103 0.007 0.006 0.006 0.008 0.006 35 6.810 1.862 -0.045 1.770 1.741 1.762 -0.106 -0.105 -0.103 0.008 0.006 0.006 0.008 0.006 36 6.790 1.863 -0.042 1.765 1.713 1.763 -0.103 -0.100 -0.102 0.007 0.006 0.006 0.008 0.006 38 6.839 1.859 -0.047 1.762 1.768 1.781 -0.102 -0.107 -0.112 0.008 0.007 0.007 0.009 0.006 40 6.823 1.858 -0.044 1.763 1.754 1.773 -0.103 -0.105 -0.108 0.008 0.007 0.006 0.008 0.006 42 6.840 1.859 -0.047 1.764 1.767 1.780 -0.103 -0.107 -0.112 0.008 0.007 0.007 0.009 0.006 44 6.824 1.858 -0.044 1.762 1.753 1.776 -0.103 -0.104 -0.109 0.008 0.007 0.006 0.008 0.006 46 6.826 1.858 -0.045 1.746 1.775 1.775 -0.101 -0.109 -0.109 0.008 0.007 0.006 0.008 0.006 48 6.823 1.858 -0.044 1.763 1.754 1.773 -0.103 -0.105 -0.108 0.008 0.007 0.006 0.008 0.006 55 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 56 6.829 1.857 -0.044 1.766 1.754 1.780 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 57 6.832 1.857 -0.044 1.767 1.757 1.780 -0.105 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 58 6.836 1.858 -0.046 1.772 1.755 1.782 -0.107 -0.105 -0.109 0.009 0.007 0.007 0.008 0.006 59 6.831 1.857 -0.044 1.766 1.758 1.779 -0.105 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 60 6.829 1.857 -0.044 1.766 1.754 1.779 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 62 6.842 1.859 -0.048 1.766 1.778 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.843 1.859 -0.048 1.766 1.781 1.774 -0.105 -0.111 -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 -0.048 1.767 1.781 1.773 -0.105 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.842 1.859 -0.047 1.766 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 1.781 1.773 -0.106 -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 1.814 -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 1.876 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 -0.083 -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 2.610 1.767 0.006 0.097 0.293 0.193 0.009 0.041 0.036 0.019 0.032 0.044 0.050 0.023 mulliken: Qtot = 867.000 cgvc: Finished line minimization 5. Mean atomic displacement = 0.0381 * Maximum dynamic memory allocated = 878 MB siesta: ============================== Begin CG move = 20 ============================== outcoor: Atomic coordinates (fractional): 1.00954181 0.66044794 0.37037980 1 1 Zn 0.50670518 0.65669129 0.37259288 1 2 Zn 1.01311585 0.32574494 0.37075587 1 3 Zn 0.49336389 0.32545233 0.35957378 1 4 Zn 1.00969216 0.99073113 0.37041771 1 5 Zn 0.50723405 0.99541527 0.37227988 1 6 Zn 0.68246881 0.65694900 0.38974563 2 7 O 0.18360293 0.65818394 0.38831091 2 8 O 0.65362433 0.32726691 0.39604118 2 9 O 0.19032822 0.32509191 0.38896240 2 10 O 0.68357634 0.99506105 0.38926412 2 11 O 0.18331654 0.99188710 0.38823987 2 12 O 0.22804571 0.15806742 0.35283941 1 13 Zn 0.42463821 0.15274174 0.34362692 2 14 O 0.73255520 0.82688636 0.35404757 1 15 Zn 0.92495358 0.82536028 0.34825872 2 16 O 0.23336214 0.82646970 0.35353796 1 17 Zn 0.42781876 0.82718607 0.34923484 2 18 O 0.73353677 0.49327181 0.35513849 1 19 Zn 0.92428403 0.48922343 0.34887980 2 20 O 0.22801692 0.49361630 0.35280483 1 21 Zn 0.42467562 0.50028051 0.34364275 2 22 O 0.73348239 0.15975718 0.35576826 1 23 Zn 0.92457918 0.16161620 0.34888769 2 24 O 0.49488121 0.15326541 0.27967470 1 25 Zn 0.99454571 0.82643132 0.28505518 1 26 Zn 0.49377718 0.82715610 0.28661839 1 27 Zn 0.99338483 0.49311812 0.28506553 1 28 Zn 0.49499753 0.50049463 0.27969286 1 29 Zn 0.99346312 0.15947434 0.28505794 1 30 Zn 0.18479599 0.15895338 0.28656471 2 31 O 0.68718036 0.82514988 0.28719707 2 32 O 0.18553762 0.82524839 0.28724094 2 33 O 0.68787350 0.48949115 0.28792799 2 34 O 0.18481868 0.49185221 0.28658638 2 35 O 0.68801548 0.16158084 0.28808573 2 36 O 0.24339334 0.99227985 0.25205560 1 37 Zn 0.43810868 0.98604543 0.25136687 2 38 O 0.74414418 0.66029782 0.25233074 1 39 Zn 0.93861017 0.65945308 0.25238109 2 40 O 0.24324077 0.66082384 0.25203356 1 41 Zn 0.43747979 0.66675997 0.25122107 2 42 O 0.74439267 0.32650390 0.25106746 1 43 Zn 0.93907586 0.32554887 0.25214237 2 44 O 0.24433453 0.32636246 0.25203399 1 45 Zn 0.43875009 0.32731651 0.25171047 2 46 O 0.74393697 0.99299227 0.25243603 1 47 Zn 0.93841913 0.99146710 0.25235276 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 0.54386441 0.33611329 0.44263730 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 -0.7026 D Electric field for dipole correction = 0.000000 0.000000 0.000339 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92229.4989 -92229.2381 -92229.2463 0.1114 -3.6189 Dipole moment in unit cell = 0.0000 0.0000 10.7822 D Electric field for dipole correction = -0.000000 -0.000000 -0.005197 Ry/Bohr/e siesta: 2 -92239.4936 -92228.7254 -92228.7336 1.3823 -3.2841 Dipole moment in unit cell = -0.0000 -0.0000 -0.3206 D Electric field for dipole correction = 0.000000 0.000000 0.000155 Ry/Bohr/e siesta: 3 -92229.4605 -92229.2413 -92229.4157 0.1019 -3.6030 Dipole moment in unit cell = 0.0000 0.0000 0.5631 D Electric field for dipole correction = -0.000000 -0.000000 -0.000271 Ry/Bohr/e siesta: 4 -92229.4165 -92229.2425 -92229.2506 0.0785 -3.5855 Dipole moment in unit cell = 0.0000 0.0000 0.6736 D Electric field for dipole correction = -0.000000 -0.000000 -0.000325 Ry/Bohr/e siesta: 5 -92229.4119 -92229.2476 -92229.2555 0.0707 -3.5801 Dipole moment in unit cell = 0.0000 0.0000 0.5197 D Electric field for dipole correction = -0.000000 -0.000000 -0.000250 Ry/Bohr/e siesta: 6 -92229.4062 -92229.3105 -92229.3184 0.0259 -3.5182 Dipole moment in unit cell = 0.0000 0.0000 0.2685 D Electric field for dipole correction = -0.000000 -0.000000 -0.000129 Ry/Bohr/e siesta: 7 -92229.4067 -92229.3292 -92229.3373 0.0215 -3.5212 Dipole moment in unit cell = 0.0000 0.0000 0.7163 D Electric field for dipole correction = -0.000000 -0.000000 -0.000345 Ry/Bohr/e siesta: 8 -92229.3999 -92229.3556 -92229.3637 0.0144 -3.5626 Dipole moment in unit cell = 0.0000 0.0000 0.5833 D Electric field for dipole correction = -0.000000 -0.000000 -0.000281 Ry/Bohr/e siesta: 9 -92229.3989 -92229.3594 -92229.3674 0.0123 -3.5631 Dipole moment in unit cell = 0.0000 0.0000 0.4226 D Electric field for dipole correction = -0.000000 -0.000000 -0.000204 Ry/Bohr/e siesta: 10 -92229.3969 -92229.3761 -92229.3841 0.0078 -3.5579 Dipole moment in unit cell = 0.0000 0.0000 0.4656 D Electric field for dipole correction = -0.000000 -0.000000 -0.000224 Ry/Bohr/e siesta: 11 -92229.3964 -92229.3812 -92229.3892 0.0048 -3.5609 Dipole moment in unit cell = 0.0000 0.0000 0.4712 D Electric field for dipole correction = -0.000000 -0.000000 -0.000227 Ry/Bohr/e siesta: 12 -92229.3960 -92229.3876 -92229.3955 0.0014 -3.5584 Dipole moment in unit cell = 0.0000 0.0000 0.4920 D Electric field for dipole correction = -0.000000 -0.000000 -0.000237 Ry/Bohr/e siesta: 13 -92229.3959 -92229.3881 -92229.3961 0.0012 -3.5586 Dipole moment in unit cell = 0.0000 0.0000 0.4995 D Electric field for dipole correction = -0.000000 -0.000000 -0.000241 Ry/Bohr/e siesta: 14 -92229.3958 -92229.3915 -92229.3995 0.0004 -3.5581 Dipole moment in unit cell = 0.0000 0.0000 0.5004 D Electric field for dipole correction = -0.000000 -0.000000 -0.000241 Ry/Bohr/e siesta: E_KS(eV) = -92229.3916 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 5.755249 -2.047152 -0.678525 ---------------------------------------- Max 1.385793 Res 0.393335 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.742375 constrained Stress-tensor-Voigt (kbar): -25.62 -33.55 -19.05 0.15 -1.14 -0.27 (Free)E + p*V (eV/cell) -92179.9246 Target enthalpy (eV/cell) -92229.3996 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 0.460 0.228 1.977 1.983 1.972 1.975 1.971 0.007 0.003 0.002 0.003 0.008 0.234 0.187 0.226 2 11.231 0.457 0.227 1.978 1.979 1.974 1.973 1.971 0.007 0.004 0.003 0.003 0.008 0.239 0.187 0.220 3 11.258 0.477 0.225 1.976 1.983 1.972 1.974 1.972 0.007 0.003 0.002 0.003 0.008 0.239 0.187 0.230 4 11.234 0.268 0.383 1.972 1.975 1.958 1.972 1.970 0.009 0.006 0.003 0.004 0.010 0.261 0.233 0.211 5 11.235 0.458 0.229 1.977 1.983 1.971 1.975 1.970 0.007 0.003 0.002 0.003 0.008 0.234 0.187 0.226 6 11.225 0.453 0.228 1.978 1.981 1.974 1.974 1.971 0.007 0.003 0.002 0.003 0.008 0.237 0.185 0.220 13 11.240 0.371 0.240 1.983 1.973 1.975 1.983 1.972 0.002 0.007 0.008 0.004 0.005 0.248 0.245 0.224 15 11.226 0.394 0.217 1.983 1.974 1.976 1.982 1.973 0.003 0.007 0.007 0.004 0.005 0.237 0.239 0.223 17 11.224 0.371 0.231 1.983 1.974 1.976 1.982 1.973 0.002 0.007 0.007 0.004 0.005 0.243 0.241 0.225 19 11.246 0.435 0.205 1.982 1.976 1.975 1.980 1.973 0.003 0.007 0.008 0.006 0.005 0.219 0.240 0.231 21 11.240 0.371 0.240 1.983 1.973 1.975 1.983 1.972 0.002 0.007 0.008 0.004 0.005 0.248 0.245 0.225 23 11.247 0.435 0.205 1.982 1.976 1.975 1.980 1.973 0.004 0.007 0.008 0.006 0.005 0.219 0.241 0.231 25 11.198 0.326 0.260 1.979 1.974 1.978 1.981 1.973 0.005 0.004 0.005 0.003 0.007 0.244 0.227 0.233 26 11.190 0.329 0.249 1.980 1.973 1.978 1.980 1.974 0.005 0.004 0.005 0.004 0.006 0.241 0.228 0.232 27 11.176 0.319 0.253 1.981 1.973 1.976 1.978 1.975 0.004 0.004 0.006 0.005 0.006 0.235 0.230 0.230 28 11.195 0.342 0.242 1.981 1.973 1.978 1.980 1.974 0.005 0.004 0.005 0.004 0.006 0.241 0.227 0.232 29 11.194 0.322 0.261 1.978 1.973 1.977 1.981 1.973 0.005 0.004 0.005 0.004 0.007 0.244 0.226 0.232 30 11.195 0.342 0.241 1.981 1.973 1.978 1.980 1.974 0.005 0.004 0.005 0.004 0.006 0.241 0.227 0.232 37 11.202 0.398 0.206 1.982 1.976 1.976 1.980 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.231 0.222 39 11.216 0.415 0.199 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.225 0.232 0.228 41 11.199 0.395 0.207 1.982 1.976 1.976 1.980 1.975 0.004 0.006 0.007 0.005 0.006 0.227 0.231 0.222 43 11.212 0.409 0.201 1.983 1.975 1.975 1.980 1.976 0.004 0.006 0.007 0.005 0.006 0.226 0.233 0.227 45 11.206 0.404 0.203 1.981 1.976 1.976 1.980 1.975 0.004 0.006 0.007 0.005 0.006 0.227 0.232 0.223 47 11.218 0.419 0.197 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.226 0.232 0.227 49 11.166 0.315 0.251 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.005 0.004 0.006 0.236 0.227 0.226 50 11.168 0.328 0.243 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.233 0.227 0.225 51 11.163 0.313 0.251 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.005 0.004 0.006 0.236 0.227 0.226 52 11.167 0.325 0.245 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.233 0.228 0.225 53 11.171 0.319 0.250 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.006 0.004 0.005 0.238 0.227 0.226 54 11.168 0.328 0.243 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.233 0.227 0.225 61 11.157 0.310 0.252 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.228 0.229 63 11.156 0.311 0.251 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 65 11.156 0.309 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.228 0.230 67 11.157 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 0.230 69 11.157 0.310 0.252 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.228 0.229 71 11.157 0.309 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.228 0.230 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 0.248 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 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.219 78 11.193 0.338 0.235 1.980 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 0.479 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 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 6.762 1.900 -0.050 1.688 1.839 1.647 -0.082 -0.137 -0.072 0.007 0.006 0.006 0.007 0.005 8 6.758 1.899 -0.050 1.697 1.822 1.643 -0.081 -0.132 -0.071 0.007 0.006 0.007 0.007 0.005 9 6.751 1.863 -0.042 1.745 1.720 1.723 -0.087 -0.095 -0.104 0.006 0.004 0.006 0.006 0.007 10 6.747 1.906 -0.051 1.692 1.810 1.642 -0.078 -0.130 -0.075 0.007 0.006 0.007 0.007 0.005 11 6.767 1.897 -0.050 1.684 1.846 1.652 -0.081 -0.138 -0.074 0.007 0.006 0.007 0.007 0.005 12 6.760 1.898 -0.050 1.698 1.822 1.644 -0.082 -0.132 -0.071 0.007 0.006 0.007 0.007 0.005 14 6.807 1.871 -0.050 1.701 1.768 1.785 -0.086 -0.106 -0.112 0.008 0.007 0.005 0.008 0.007 16 6.818 1.871 -0.051 1.725 1.771 1.777 -0.096 -0.105 -0.111 0.008 0.007 0.005 0.008 0.007 18 6.815 1.869 -0.049 1.733 1.753 1.784 -0.097 -0.101 -0.112 0.008 0.007 0.005 0.008 0.007 20 6.806 1.871 -0.050 1.732 1.772 1.754 -0.097 -0.104 -0.106 0.008 0.007 0.005 0.008 0.007 22 6.803 1.870 -0.049 1.700 1.766 1.785 -0.087 -0.105 -0.112 0.008 0.007 0.005 0.008 0.007 24 6.805 1.871 -0.050 1.731 1.771 1.754 -0.097 -0.104 -0.106 0.008 0.007 0.005 0.008 0.007 31 6.805 1.862 -0.045 1.769 1.738 1.759 -0.105 -0.105 -0.102 0.007 0.006 0.006 0.008 0.006 32 6.803 1.863 -0.044 1.760 1.735 1.767 -0.103 -0.104 -0.103 0.007 0.006 0.006 0.008 0.006 33 6.809 1.862 -0.045 1.769 1.742 1.761 -0.105 -0.106 -0.103 0.007 0.006 0.006 0.008 0.006 34 6.786 1.864 -0.042 1.767 1.707 1.763 -0.103 -0.099 -0.102 0.007 0.006 0.006 0.008 0.006 35 6.805 1.862 -0.045 1.769 1.737 1.759 -0.105 -0.104 -0.102 0.007 0.006 0.006 0.008 0.006 36 6.784 1.865 -0.042 1.765 1.707 1.761 -0.103 -0.099 -0.101 0.007 0.006 0.006 0.008 0.005 38 6.837 1.860 -0.047 1.760 1.768 1.780 -0.102 -0.107 -0.112 0.008 0.007 0.007 0.009 0.006 40 6.822 1.859 -0.044 1.762 1.754 1.772 -0.102 -0.105 -0.108 0.008 0.007 0.006 0.008 0.006 42 6.837 1.859 -0.046 1.763 1.767 1.779 -0.102 -0.107 -0.111 0.008 0.007 0.007 0.009 0.006 44 6.823 1.858 -0.044 1.761 1.753 1.774 -0.103 -0.104 -0.108 0.008 0.007 0.006 0.008 0.006 46 6.825 1.858 -0.045 1.743 1.775 1.776 -0.100 -0.109 -0.109 0.008 0.007 0.006 0.008 0.006 48 6.822 1.859 -0.044 1.762 1.754 1.772 -0.102 -0.105 -0.108 0.008 0.007 0.006 0.008 0.006 55 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 56 6.828 1.858 -0.044 1.766 1.752 1.779 -0.105 -0.106 -0.107 0.008 0.006 0.006 0.008 0.006 57 6.831 1.857 -0.045 1.767 1.756 1.780 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 58 6.833 1.858 -0.046 1.771 1.753 1.781 -0.106 -0.105 -0.108 0.009 0.006 0.007 0.008 0.006 59 6.830 1.857 -0.044 1.766 1.756 1.778 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 60 6.827 1.858 -0.044 1.766 1.752 1.779 -0.105 -0.106 -0.107 0.008 0.006 0.006 0.008 0.006 62 6.841 1.859 -0.048 1.766 1.778 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 64 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 66 6.844 1.859 -0.047 1.766 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 -0.048 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 1.766 1.779 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.842 1.859 -0.048 1.767 1.781 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 1.762 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 1.814 -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 1.642 -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 2.557 1.689 0.010 0.108 0.284 0.199 0.016 0.031 0.040 0.021 0.037 0.047 0.052 0.023 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 880 MB siesta: ============================== Begin CG move = 21 ============================== outcoor: Atomic coordinates (fractional): 1.00968880 0.66002324 0.37042398 1 1 Zn 0.50584591 0.65609973 0.37275425 1 2 Zn 1.01530262 0.32554934 0.37102218 1 3 Zn 0.49068901 0.32552769 0.35926518 1 4 Zn 1.00966307 0.99042971 0.37042087 1 5 Zn 0.50663713 0.99480460 0.37243185 1 6 Zn 0.68301928 0.65592675 0.39083438 2 7 O 0.18407973 0.65779674 0.38925712 2 8 O 0.64781334 0.32704036 0.39847511 2 9 O 0.19036407 0.32485714 0.38963069 2 10 O 0.68370814 0.99544792 0.39035625 2 11 O 0.18391609 0.99186589 0.38922553 2 12 O 0.22897918 0.15801922 0.35390749 1 13 Zn 0.42486317 0.15216972 0.34385536 2 14 O 0.73291439 0.82669816 0.35504783 1 15 Zn 0.92644003 0.82521947 0.34853766 2 16 O 0.23421448 0.82620945 0.35460295 1 17 Zn 0.43011058 0.82705615 0.34989837 2 18 O 0.73432335 0.49379156 0.35618150 1 19 Zn 0.92466600 0.48879891 0.34928329 2 20 O 0.22893756 0.49323284 0.35386936 1 21 Zn 0.42513672 0.50008354 0.34393270 2 22 O 0.73430710 0.15881482 0.35694825 1 23 Zn 0.92502767 0.16150966 0.34929190 2 24 O 0.49518015 0.15277266 0.27964103 1 25 Zn 0.99421570 0.82621716 0.28515681 1 26 Zn 0.49397376 0.82688673 0.28697331 1 27 Zn 0.99317696 0.49289096 0.28525666 1 28 Zn 0.49533400 0.50002655 0.27961927 1 29 Zn 0.99324869 0.15939518 0.28524190 1 30 Zn 0.18480321 0.15869502 0.28730897 2 31 O 0.68708222 0.82503057 0.28810547 2 32 O 0.18552257 0.82513427 0.28804594 2 33 O 0.68757379 0.48901925 0.28889554 2 34 O 0.18477331 0.49178817 0.28732934 2 35 O 0.68773381 0.16160471 0.28909378 2 36 O 0.24314478 0.99206510 0.25213128 1 37 Zn 0.43807625 0.98550618 0.25156802 2 38 O 0.74420333 0.66044728 0.25248652 1 39 Zn 0.93884038 0.65934372 0.25246670 2 40 O 0.24302037 0.66079253 0.25212713 1 41 Zn 0.43739818 0.66703012 0.25149608 2 42 O 0.74434198 0.32646767 0.25161082 1 43 Zn 0.93908618 0.32539967 0.25222299 2 44 O 0.24398592 0.32631452 0.25219884 1 45 Zn 0.43941137 0.32700568 0.25176777 2 46 O 0.74398650 0.99279477 0.25260345 1 47 Zn 0.93857616 0.99135803 0.25241877 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 0.55347980 0.33617470 0.44174957 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 -0.8093 D Electric field for dipole correction = 0.000000 0.000000 0.000390 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92229.1942 -92228.9932 -92229.0012 0.1417 -3.6685 Dipole moment in unit cell = 0.0000 0.0000 6.4196 D Electric field for dipole correction = -0.000000 -0.000000 -0.003094 Ry/Bohr/e siesta: 2 -92230.7581 -92228.7713 -92228.7795 0.1450 -3.7039 Dipole moment in unit cell = 0.0000 0.0000 0.1788 D Electric field for dipole correction = -0.000000 -0.000000 -0.000086 Ry/Bohr/e siesta: 3 -92229.1362 -92229.0124 -92229.0298 0.1196 -3.6428 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: 4 -92229.1347 -92229.0158 -92229.0237 0.1116 -3.6392 Dipole moment in unit cell = 0.0000 0.0000 0.4188 D Electric field for dipole correction = -0.000000 -0.000000 -0.000202 Ry/Bohr/e siesta: 5 -92229.1284 -92229.0362 -92229.0440 0.0644 -3.6031 Dipole moment in unit cell = -0.0000 -0.0000 -0.0522 D Electric field for dipole correction = 0.000000 0.000000 0.000025 Ry/Bohr/e siesta: 6 -92229.1392 -92229.0517 -92229.0596 0.0374 -3.5714 Dipole moment in unit cell = 0.0000 0.0000 0.1817 D Electric field for dipole correction = -0.000000 -0.000000 -0.000088 Ry/Bohr/e siesta: 7 -92229.1344 -92229.0553 -92229.0633 0.0326 -3.5804 Dipole moment in unit cell = 0.0000 0.0000 0.0530 D Electric field for dipole correction = -0.000000 -0.000000 -0.000026 Ry/Bohr/e siesta: 8 -92229.1190 -92229.0795 -92229.0874 0.0147 -3.6164 Dipole moment in unit cell = 0.0000 0.0000 0.0515 D Electric field for dipole correction = -0.000000 -0.000000 -0.000025 Ry/Bohr/e siesta: 9 -92229.1179 -92229.0830 -92229.0910 0.0127 -3.6152 Dipole moment in unit cell = -0.0000 -0.0000 -0.0233 D Electric field for dipole correction = 0.000000 0.000000 0.000011 Ry/Bohr/e siesta: 10 -92229.1158 -92229.0957 -92229.1036 0.0058 -3.6198 Dipole moment in unit cell = -0.0000 -0.0000 -0.0007 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 11 -92229.1154 -92229.1011 -92229.1091 0.0020 -3.6194 Dipole moment in unit cell = -0.0000 -0.0000 -0.0100 D Electric field for dipole correction = 0.000000 0.000000 0.000005 Ry/Bohr/e siesta: 12 -92229.1154 -92229.1030 -92229.1109 0.0012 -3.6191 Dipole moment in unit cell = -0.0000 -0.0000 -0.0075 D Electric field for dipole correction = 0.000000 0.000000 0.000004 Ry/Bohr/e siesta: 13 -92229.1154 -92229.1088 -92229.1167 0.0007 -3.6180 Dipole moment in unit cell = -0.0000 -0.0000 -0.0103 D Electric field for dipole correction = 0.000000 0.000000 0.000005 Ry/Bohr/e siesta: 14 -92229.1154 -92229.1092 -92229.1172 0.0005 -3.6176 Dipole moment in unit cell = -0.0000 -0.0000 -0.0097 D Electric field for dipole correction = 0.000000 0.000000 0.000005 Ry/Bohr/e siesta: 15 -92229.1154 -92229.1126 -92229.1206 0.0003 -3.6182 Dipole moment in unit cell = -0.0000 -0.0000 -0.0121 D Electric field for dipole correction = 0.000000 0.000000 0.000006 Ry/Bohr/e siesta: E_KS(eV) = -92229.1128 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 5.330845 -1.977452 -0.490244 ---------------------------------------- Max 3.922719 Res 0.541072 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 3.922719 constrained Stress-tensor-Voigt (kbar): -25.89 -33.53 -19.60 0.20 -1.40 1.22 (Free)E + p*V (eV/cell) -92179.1417 Target enthalpy (eV/cell) -92229.1207 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 0.457 0.229 1.977 1.983 1.972 1.975 1.971 0.007 0.003 0.002 0.003 0.008 0.234 0.186 0.226 2 11.221 0.449 0.228 1.978 1.979 1.975 1.974 1.972 0.007 0.004 0.003 0.003 0.008 0.237 0.185 0.219 3 11.255 0.471 0.228 1.976 1.983 1.972 1.973 1.971 0.007 0.003 0.002 0.003 0.008 0.239 0.188 0.230 4 11.242 0.292 0.369 1.972 1.975 1.962 1.973 1.968 0.009 0.007 0.003 0.004 0.009 0.256 0.239 0.206 5 11.233 0.456 0.230 1.977 1.983 1.972 1.975 1.971 0.007 0.003 0.002 0.003 0.008 0.234 0.186 0.226 6 11.214 0.443 0.230 1.978 1.980 1.974 1.974 1.972 0.007 0.004 0.002 0.003 0.008 0.236 0.183 0.219 13 11.239 0.368 0.242 1.983 1.973 1.976 1.982 1.972 0.002 0.007 0.007 0.004 0.005 0.249 0.245 0.224 15 11.231 0.403 0.213 1.983 1.974 1.976 1.982 1.974 0.003 0.007 0.007 0.004 0.005 0.238 0.238 0.222 17 11.228 0.378 0.229 1.983 1.974 1.977 1.982 1.973 0.002 0.007 0.007 0.004 0.005 0.243 0.241 0.223 19 11.249 0.442 0.206 1.982 1.976 1.974 1.979 1.973 0.004 0.006 0.008 0.007 0.005 0.217 0.240 0.231 21 11.240 0.368 0.243 1.983 1.973 1.975 1.982 1.972 0.002 0.007 0.008 0.004 0.005 0.249 0.245 0.224 23 11.250 0.443 0.205 1.981 1.976 1.975 1.980 1.973 0.004 0.007 0.008 0.007 0.005 0.217 0.240 0.230 25 11.198 0.326 0.260 1.979 1.974 1.978 1.981 1.973 0.005 0.004 0.005 0.003 0.007 0.244 0.227 0.234 26 11.189 0.330 0.248 1.981 1.973 1.978 1.980 1.974 0.005 0.004 0.005 0.004 0.006 0.240 0.228 0.233 27 11.174 0.318 0.253 1.981 1.973 1.976 1.979 1.975 0.004 0.004 0.006 0.005 0.006 0.234 0.229 0.230 28 11.196 0.345 0.240 1.981 1.973 1.978 1.980 1.974 0.005 0.004 0.005 0.004 0.006 0.241 0.227 0.232 29 11.194 0.323 0.261 1.978 1.974 1.978 1.981 1.973 0.005 0.004 0.005 0.003 0.007 0.244 0.226 0.233 30 11.196 0.346 0.239 1.981 1.973 1.978 1.980 1.974 0.005 0.004 0.005 0.004 0.006 0.241 0.227 0.232 37 11.207 0.409 0.201 1.982 1.976 1.976 1.980 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.231 0.221 39 11.225 0.430 0.193 1.982 1.976 1.976 1.980 1.975 0.004 0.006 0.007 0.006 0.006 0.225 0.232 0.228 41 11.205 0.405 0.202 1.982 1.976 1.976 1.980 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.231 0.222 43 11.219 0.422 0.195 1.983 1.975 1.976 1.980 1.976 0.004 0.006 0.007 0.006 0.006 0.226 0.233 0.227 45 11.214 0.418 0.196 1.982 1.976 1.976 1.980 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.232 0.222 47 11.226 0.433 0.191 1.982 1.976 1.976 1.981 1.975 0.004 0.006 0.007 0.006 0.006 0.225 0.232 0.227 49 11.168 0.318 0.250 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.236 0.227 0.226 50 11.168 0.329 0.243 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.233 0.227 0.225 51 11.165 0.317 0.250 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.236 0.227 0.226 52 11.167 0.326 0.244 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.233 0.228 0.225 53 11.172 0.320 0.250 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.005 0.004 0.005 0.238 0.227 0.227 54 11.168 0.329 0.242 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.233 0.227 0.225 61 11.157 0.311 0.252 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.228 0.229 63 11.157 0.312 0.251 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 65 11.156 0.309 0.252 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.228 0.229 67 11.157 0.311 0.252 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.228 0.230 69 11.157 0.311 0.252 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.228 0.229 71 11.157 0.311 0.252 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.228 0.230 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 0.243 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 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.219 78 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 85 11.210 0.480 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 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 93 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.168 0.229 95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.758 1.902 -0.050 1.681 1.835 1.650 -0.080 -0.136 -0.074 0.007 0.006 0.006 0.006 0.005 8 6.755 1.900 -0.050 1.694 1.818 1.644 -0.080 -0.131 -0.072 0.007 0.006 0.007 0.007 0.005 9 6.831 1.881 -0.057 1.751 1.793 1.765 -0.088 -0.125 -0.117 0.006 0.004 0.007 0.005 0.007 10 6.749 1.905 -0.051 1.692 1.808 1.644 -0.079 -0.129 -0.074 0.007 0.007 0.007 0.007 0.005 11 6.764 1.898 -0.050 1.678 1.843 1.656 -0.079 -0.137 -0.075 0.007 0.006 0.007 0.007 0.005 12 6.756 1.899 -0.050 1.694 1.819 1.645 -0.080 -0.131 -0.072 0.007 0.007 0.007 0.007 0.005 14 6.811 1.870 -0.050 1.698 1.776 1.785 -0.086 -0.107 -0.113 0.008 0.007 0.005 0.008 0.007 16 6.820 1.871 -0.052 1.723 1.772 1.781 -0.095 -0.105 -0.112 0.009 0.007 0.005 0.008 0.007 18 6.821 1.869 -0.050 1.730 1.756 1.791 -0.096 -0.102 -0.114 0.009 0.007 0.005 0.008 0.007 20 6.805 1.871 -0.050 1.732 1.774 1.751 -0.097 -0.105 -0.105 0.008 0.007 0.005 0.008 0.007 22 6.810 1.870 -0.050 1.697 1.775 1.787 -0.086 -0.107 -0.113 0.008 0.007 0.005 0.008 0.007 24 6.804 1.871 -0.050 1.731 1.772 1.751 -0.097 -0.104 -0.105 0.008 0.007 0.005 0.008 0.007 31 6.799 1.863 -0.044 1.767 1.734 1.755 -0.104 -0.104 -0.101 0.007 0.006 0.006 0.008 0.006 32 6.798 1.864 -0.044 1.759 1.731 1.765 -0.103 -0.103 -0.103 0.007 0.006 0.006 0.008 0.005 33 6.803 1.862 -0.044 1.768 1.737 1.758 -0.105 -0.105 -0.102 0.007 0.006 0.006 0.008 0.006 34 6.781 1.865 -0.042 1.766 1.702 1.761 -0.103 -0.098 -0.101 0.007 0.006 0.006 0.008 0.005 35 6.799 1.863 -0.044 1.767 1.734 1.755 -0.104 -0.104 -0.100 0.007 0.006 0.006 0.008 0.006 36 6.778 1.865 -0.041 1.764 1.701 1.759 -0.102 -0.098 -0.100 0.007 0.006 0.006 0.008 0.005 38 6.835 1.860 -0.047 1.759 1.768 1.779 -0.101 -0.107 -0.111 0.008 0.007 0.007 0.008 0.006 40 6.821 1.859 -0.044 1.761 1.754 1.771 -0.102 -0.105 -0.108 0.008 0.007 0.006 0.008 0.006 42 6.835 1.859 -0.046 1.761 1.767 1.777 -0.102 -0.107 -0.111 0.008 0.007 0.007 0.008 0.006 44 6.822 1.859 -0.044 1.761 1.753 1.773 -0.102 -0.104 -0.108 0.008 0.007 0.006 0.008 0.006 46 6.824 1.859 -0.045 1.741 1.774 1.776 -0.100 -0.109 -0.110 0.008 0.007 0.006 0.008 0.006 48 6.821 1.859 -0.044 1.761 1.754 1.771 -0.102 -0.105 -0.108 0.008 0.007 0.006 0.008 0.006 55 6.830 1.858 -0.045 1.767 1.754 1.779 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 56 6.826 1.858 -0.044 1.766 1.750 1.779 -0.105 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 57 6.830 1.858 -0.045 1.767 1.754 1.780 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 58 6.830 1.858 -0.045 1.769 1.751 1.780 -0.106 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 59 6.829 1.858 -0.045 1.766 1.755 1.778 -0.104 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 60 6.826 1.858 -0.044 1.766 1.749 1.779 -0.105 -0.106 -0.107 0.008 0.006 0.006 0.008 0.006 62 6.841 1.859 -0.048 1.766 1.778 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 64 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 66 6.844 1.859 -0.047 1.766 1.784 1.772 -0.105 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.842 1.859 -0.048 1.766 1.780 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.841 1.859 -0.048 1.766 1.778 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.842 1.859 -0.048 1.766 1.780 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.870 -0.051 1.763 1.720 1.813 -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 1.721 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 -0.084 -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 -0.038 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 1.874 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -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 2.472 1.589 0.016 0.120 0.284 0.206 0.023 0.013 0.034 0.021 0.041 0.049 0.052 0.022 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 881 MB siesta: ============================== Begin CG move = 22 ============================== outcoor: Atomic coordinates (fractional): 1.00955304 0.66041548 0.37038318 1 1 Zn 0.50663951 0.65664608 0.37260522 1 2 Zn 1.01328296 0.32572999 0.37077622 1 3 Zn 0.49315947 0.32545809 0.35955020 1 4 Zn 1.00968993 0.99070810 0.37041795 1 5 Zn 0.50718843 0.99536860 0.37229150 1 6 Zn 0.68251088 0.65687088 0.38982883 2 7 O 0.18363937 0.65815435 0.38838322 2 8 O 0.65318025 0.32724959 0.39622719 2 9 O 0.19033096 0.32507396 0.38901347 2 10 O 0.68358641 0.99509062 0.38934758 2 11 O 0.18336235 0.99188548 0.38831519 2 12 O 0.22811705 0.15806374 0.35292103 1 13 Zn 0.42465540 0.15269802 0.34364437 2 14 O 0.73258265 0.82687198 0.35412401 1 15 Zn 0.92506718 0.82534952 0.34828004 2 16 O 0.23342727 0.82644981 0.35361935 1 17 Zn 0.42799391 0.82717614 0.34928555 2 18 O 0.73359688 0.49331153 0.35521820 1 19 Zn 0.92431322 0.48919099 0.34891064 2 20 O 0.22808728 0.49358700 0.35288618 1 21 Zn 0.42471086 0.50026546 0.34366491 2 22 O 0.73354542 0.15968516 0.35585844 1 23 Zn 0.92461345 0.16160805 0.34891858 2 24 O 0.49490405 0.15322775 0.27967213 1 25 Zn 0.99452049 0.82641496 0.28506294 1 26 Zn 0.49379220 0.82713552 0.28664552 1 27 Zn 0.99336895 0.49310076 0.28508014 1 28 Zn 0.49502324 0.50045885 0.27968724 1 29 Zn 0.99344673 0.15946829 0.28507200 1 30 Zn 0.18479654 0.15893364 0.28662158 2 31 O 0.68717286 0.82514076 0.28726649 2 32 O 0.18553647 0.82523967 0.28730246 2 33 O 0.68785060 0.48945509 0.28800193 2 34 O 0.18481521 0.49184731 0.28664315 2 35 O 0.68799396 0.16158267 0.28816276 2 36 O 0.24337435 0.99226344 0.25206139 1 37 Zn 0.43810620 0.98600422 0.25138224 2 38 O 0.74414870 0.66030924 0.25234265 1 39 Zn 0.93862776 0.65944472 0.25238763 2 40 O 0.24322392 0.66082145 0.25204071 1 41 Zn 0.43747355 0.66678061 0.25124208 2 42 O 0.74438880 0.32650113 0.25110898 1 43 Zn 0.93907665 0.32553747 0.25214853 2 44 O 0.24430789 0.32635880 0.25204659 1 45 Zn 0.43880063 0.32729275 0.25171484 2 46 O 0.74394075 0.99297717 0.25244882 1 47 Zn 0.93843113 0.99145876 0.25235780 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 0.54459924 0.33611798 0.44256946 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 1.6724 D Electric field for dipole correction = -0.000000 -0.000000 -0.000806 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92229.5143 -92229.4317 -92229.4397 0.1322 -3.5662 Dipole moment in unit cell = -0.0000 -0.0000 -9.7758 D Electric field for dipole correction = 0.000000 0.000000 0.004712 Ry/Bohr/e siesta: 2 -92233.2674 -92228.6980 -92228.7059 0.3885 -4.1033 Dipole moment in unit cell = 0.0000 0.0000 0.5741 D Electric field for dipole correction = -0.000000 -0.000000 -0.000277 Ry/Bohr/e siesta: 3 -92229.4285 -92229.4287 -92229.4737 0.1208 -3.5412 Dipole moment in unit cell = 0.0000 0.0000 0.0824 D Electric field for dipole correction = -0.000000 -0.000000 -0.000040 Ry/Bohr/e siesta: 4 -92229.4210 -92229.4217 -92229.4297 0.1138 -3.5472 Dipole moment in unit cell = 0.0000 0.0000 0.1355 D Electric field for dipole correction = -0.000000 -0.000000 -0.000065 Ry/Bohr/e siesta: 5 -92229.4194 -92229.4222 -92229.4303 0.1124 -3.5476 Dipole moment in unit cell = 0.0000 0.0000 0.5148 D Electric field for dipole correction = -0.000000 -0.000000 -0.000248 Ry/Bohr/e siesta: 6 -92229.4237 -92229.3830 -92229.3911 0.0351 -3.6172 Dipole moment in unit cell = 0.0000 0.0000 0.5707 D Electric field for dipole correction = -0.000000 -0.000000 -0.000275 Ry/Bohr/e siesta: 7 -92229.4193 -92229.3816 -92229.3895 0.0309 -3.6122 Dipole moment in unit cell = 0.0000 0.0000 0.5196 D Electric field for dipole correction = -0.000000 -0.000000 -0.000250 Ry/Bohr/e siesta: 8 -92229.4033 -92229.3701 -92229.3780 0.0149 -3.5673 Dipole moment in unit cell = 0.0000 0.0000 0.3773 D Electric field for dipole correction = -0.000000 -0.000000 -0.000182 Ry/Bohr/e siesta: 9 -92229.4026 -92229.3689 -92229.3768 0.0147 -3.5645 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: 10 -92229.3996 -92229.3768 -92229.3848 0.0045 -3.5622 Dipole moment in unit cell = 0.0000 0.0000 0.5176 D Electric field for dipole correction = -0.000000 -0.000000 -0.000249 Ry/Bohr/e siesta: 11 -92229.3995 -92229.3773 -92229.3853 0.0045 -3.5621 Dipole moment in unit cell = 0.0000 0.0000 0.4745 D Electric field for dipole correction = -0.000000 -0.000000 -0.000229 Ry/Bohr/e siesta: 12 -92229.3992 -92229.3850 -92229.3929 0.0012 -3.5623 Dipole moment in unit cell = 0.0000 0.0000 0.4773 D Electric field for dipole correction = -0.000000 -0.000000 -0.000230 Ry/Bohr/e siesta: 13 -92229.3992 -92229.3872 -92229.3952 0.0008 -3.5628 Dipole moment in unit cell = 0.0000 0.0000 0.4702 D Electric field for dipole correction = -0.000000 -0.000000 -0.000227 Ry/Bohr/e siesta: 14 -92229.3991 -92229.3916 -92229.3996 0.0004 -3.5632 Dipole moment in unit cell = 0.0000 0.0000 0.4688 D Electric field for dipole correction = -0.000000 -0.000000 -0.000226 Ry/Bohr/e siesta: E_KS(eV) = -92229.3949 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 5.756611 -2.040268 -0.705206 ---------------------------------------- Max 1.385881 Res 0.394363 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.886315 constrained Stress-tensor-Voigt (kbar): -25.60 -33.56 -19.02 0.16 -1.14 -0.20 (Free)E + p*V (eV/cell) -92179.9596 Target enthalpy (eV/cell) -92229.4029 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 0.460 0.228 1.977 1.983 1.972 1.975 1.971 0.007 0.003 0.002 0.003 0.008 0.234 0.187 0.226 2 11.230 0.456 0.227 1.978 1.979 1.974 1.973 1.971 0.007 0.004 0.003 0.003 0.008 0.238 0.187 0.220 3 11.257 0.477 0.225 1.976 1.983 1.972 1.974 1.971 0.007 0.003 0.002 0.003 0.008 0.239 0.187 0.230 4 11.235 0.270 0.382 1.972 1.975 1.958 1.972 1.969 0.009 0.006 0.003 0.004 0.010 0.261 0.233 0.211 5 11.235 0.458 0.229 1.977 1.983 1.972 1.975 1.970 0.007 0.003 0.002 0.003 0.008 0.234 0.187 0.226 6 11.224 0.453 0.228 1.978 1.981 1.974 1.974 1.971 0.007 0.003 0.002 0.003 0.008 0.237 0.185 0.220 13 11.240 0.371 0.241 1.983 1.973 1.975 1.983 1.972 0.002 0.007 0.008 0.004 0.005 0.248 0.245 0.224 15 11.226 0.395 0.217 1.983 1.974 1.976 1.982 1.973 0.003 0.007 0.007 0.004 0.005 0.237 0.239 0.223 17 11.224 0.372 0.231 1.983 1.974 1.976 1.982 1.973 0.002 0.007 0.007 0.004 0.005 0.243 0.241 0.224 19 11.246 0.436 0.205 1.982 1.976 1.975 1.980 1.973 0.004 0.007 0.008 0.006 0.005 0.218 0.240 0.231 21 11.240 0.371 0.241 1.983 1.973 1.975 1.983 1.972 0.002 0.007 0.008 0.004 0.005 0.248 0.245 0.225 23 11.247 0.436 0.205 1.982 1.976 1.975 1.980 1.973 0.004 0.007 0.008 0.006 0.005 0.219 0.241 0.231 25 11.198 0.326 0.260 1.979 1.974 1.978 1.981 1.973 0.005 0.004 0.005 0.003 0.007 0.244 0.227 0.233 26 11.190 0.330 0.249 1.980 1.973 1.978 1.980 1.974 0.005 0.004 0.005 0.004 0.006 0.241 0.228 0.232 27 11.176 0.319 0.253 1.981 1.973 1.976 1.979 1.975 0.004 0.004 0.006 0.005 0.006 0.235 0.230 0.230 28 11.195 0.342 0.242 1.981 1.973 1.978 1.980 1.974 0.005 0.004 0.005 0.004 0.006 0.241 0.227 0.232 29 11.194 0.322 0.261 1.978 1.974 1.977 1.981 1.973 0.005 0.004 0.005 0.003 0.007 0.244 0.226 0.232 30 11.195 0.343 0.241 1.981 1.973 1.978 1.980 1.974 0.005 0.004 0.005 0.004 0.006 0.241 0.227 0.232 37 11.202 0.399 0.205 1.982 1.976 1.976 1.980 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.231 0.222 39 11.217 0.417 0.198 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.225 0.232 0.228 41 11.200 0.396 0.207 1.982 1.976 1.976 1.980 1.975 0.004 0.006 0.007 0.005 0.006 0.227 0.231 0.222 43 11.213 0.410 0.200 1.983 1.975 1.975 1.980 1.976 0.004 0.006 0.007 0.005 0.006 0.226 0.233 0.227 45 11.206 0.405 0.202 1.981 1.976 1.976 1.980 1.975 0.004 0.006 0.007 0.005 0.006 0.227 0.232 0.223 47 11.218 0.420 0.197 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.226 0.232 0.227 49 11.166 0.315 0.251 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.005 0.004 0.006 0.236 0.227 0.226 50 11.168 0.328 0.243 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.233 0.227 0.225 51 11.164 0.314 0.251 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.005 0.004 0.006 0.236 0.227 0.226 52 11.167 0.325 0.245 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.233 0.228 0.225 53 11.171 0.319 0.250 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.005 0.004 0.005 0.238 0.227 0.226 54 11.168 0.328 0.243 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.233 0.227 0.225 61 11.157 0.310 0.252 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.228 0.229 63 11.156 0.311 0.251 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 65 11.156 0.309 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.228 0.230 67 11.157 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 0.230 69 11.157 0.310 0.252 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.228 0.229 71 11.157 0.309 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.228 0.230 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 0.248 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 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.219 78 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 85 11.209 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 0.168 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 6.762 1.900 -0.050 1.687 1.839 1.647 -0.082 -0.137 -0.072 0.007 0.006 0.006 0.007 0.005 8 6.757 1.899 -0.050 1.696 1.821 1.643 -0.081 -0.132 -0.071 0.007 0.006 0.007 0.007 0.005 9 6.756 1.864 -0.043 1.746 1.724 1.726 -0.087 -0.097 -0.105 0.006 0.004 0.006 0.006 0.007 10 6.747 1.906 -0.051 1.692 1.810 1.642 -0.079 -0.130 -0.075 0.007 0.006 0.007 0.007 0.005 11 6.767 1.897 -0.050 1.683 1.846 1.652 -0.081 -0.138 -0.074 0.007 0.006 0.007 0.007 0.005 12 6.760 1.898 -0.050 1.697 1.822 1.644 -0.082 -0.132 -0.071 0.007 0.006 0.007 0.007 0.005 14 6.807 1.871 -0.050 1.701 1.769 1.785 -0.086 -0.106 -0.112 0.008 0.007 0.005 0.008 0.007 16 6.818 1.871 -0.051 1.725 1.771 1.778 -0.096 -0.105 -0.111 0.008 0.007 0.005 0.008 0.007 18 6.816 1.869 -0.049 1.733 1.753 1.784 -0.097 -0.101 -0.112 0.008 0.007 0.005 0.008 0.007 20 6.806 1.871 -0.050 1.732 1.772 1.753 -0.097 -0.104 -0.106 0.008 0.007 0.005 0.008 0.007 22 6.803 1.870 -0.049 1.699 1.766 1.785 -0.087 -0.105 -0.112 0.008 0.007 0.005 0.008 0.007 24 6.805 1.871 -0.050 1.731 1.771 1.754 -0.097 -0.104 -0.106 0.008 0.007 0.005 0.008 0.007 31 6.804 1.862 -0.045 1.769 1.737 1.758 -0.105 -0.105 -0.102 0.007 0.006 0.006 0.008 0.006 32 6.802 1.863 -0.044 1.759 1.735 1.767 -0.103 -0.104 -0.103 0.007 0.006 0.006 0.008 0.006 33 6.808 1.862 -0.044 1.769 1.741 1.760 -0.105 -0.106 -0.103 0.007 0.006 0.006 0.008 0.006 34 6.786 1.864 -0.042 1.766 1.707 1.763 -0.103 -0.099 -0.102 0.007 0.006 0.006 0.008 0.006 35 6.804 1.862 -0.044 1.769 1.737 1.758 -0.105 -0.104 -0.102 0.007 0.006 0.006 0.008 0.006 36 6.783 1.865 -0.042 1.765 1.706 1.761 -0.103 -0.099 -0.101 0.007 0.006 0.006 0.008 0.005 38 6.837 1.860 -0.047 1.760 1.768 1.780 -0.102 -0.107 -0.112 0.008 0.007 0.007 0.009 0.006 40 6.822 1.859 -0.044 1.762 1.754 1.772 -0.102 -0.105 -0.108 0.008 0.007 0.006 0.008 0.006 42 6.837 1.859 -0.046 1.762 1.767 1.779 -0.102 -0.107 -0.111 0.008 0.007 0.007 0.009 0.006 44 6.823 1.858 -0.044 1.761 1.753 1.774 -0.103 -0.104 -0.108 0.008 0.007 0.006 0.008 0.006 46 6.825 1.858 -0.045 1.743 1.775 1.776 -0.100 -0.109 -0.109 0.008 0.007 0.006 0.008 0.006 48 6.822 1.859 -0.044 1.762 1.754 1.772 -0.102 -0.105 -0.108 0.008 0.007 0.006 0.008 0.006 55 6.831 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 56 6.828 1.858 -0.044 1.766 1.752 1.779 -0.105 -0.106 -0.107 0.008 0.006 0.006 0.008 0.006 57 6.831 1.857 -0.045 1.767 1.756 1.780 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 58 6.833 1.858 -0.045 1.771 1.753 1.781 -0.106 -0.105 -0.108 0.009 0.006 0.007 0.008 0.006 59 6.830 1.858 -0.044 1.766 1.756 1.778 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 60 6.827 1.858 -0.044 1.766 1.751 1.779 -0.105 -0.106 -0.107 0.008 0.006 0.006 0.008 0.006 62 6.841 1.859 -0.048 1.766 1.778 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 64 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 66 6.844 1.859 -0.047 1.766 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 -0.048 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 1.766 1.779 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.842 1.859 -0.048 1.767 1.781 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 1.813 -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 1.642 -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 1.682 0.010 0.109 0.284 0.199 0.016 0.030 0.040 0.021 0.037 0.048 0.052 0.023 mulliken: Qtot = 867.000 cgvc: Finished line minimization 6. Mean atomic displacement = 0.0410 * Maximum dynamic memory allocated = 883 MB siesta: ============================== Begin CG move = 23 ============================== outcoor: Atomic coordinates (fractional): 1.00713727 0.65963327 0.37100622 1 1 Zn 0.50382369 0.65894608 0.37353497 1 2 Zn 1.01615045 0.32657824 0.37164978 1 3 Zn 0.48979171 0.32764654 0.35803398 1 4 Zn 1.00663814 0.99253357 0.37094436 1 5 Zn 0.50476482 0.99392164 0.37337713 1 6 Zn 0.68355950 0.65697937 0.38927882 2 7 O 0.18498518 0.65913580 0.38750450 2 8 O 0.65747969 0.32707511 0.39542173 2 9 O 0.18933607 0.32596467 0.38780193 2 10 O 0.68365826 0.99522548 0.38898226 2 11 O 0.18510455 0.99279404 0.38757718 2 12 O 0.23016270 0.15825275 0.35338967 1 13 Zn 0.42401140 0.15011361 0.34390986 2 14 O 0.73432522 0.82675285 0.35510118 1 15 Zn 0.92528825 0.82567992 0.34879328 2 16 O 0.23657927 0.82623799 0.35422998 1 17 Zn 0.42894591 0.82615452 0.35024162 2 18 O 0.73538662 0.49622464 0.35548594 1 19 Zn 0.92510003 0.48990912 0.34972398 2 20 O 0.23029623 0.49408528 0.35337886 1 21 Zn 0.42437531 0.50107005 0.34399985 2 22 O 0.73587103 0.15905664 0.35549592 1 23 Zn 0.92516173 0.16116528 0.34975964 2 24 O 0.49639334 0.15471128 0.27992641 1 25 Zn 0.99368607 0.82663687 0.28441589 1 26 Zn 0.49557483 0.82673250 0.28582177 1 27 Zn 0.99319062 0.49316897 0.28435901 1 28 Zn 0.49639144 0.49851180 0.28004751 1 29 Zn 0.99301650 0.16010342 0.28434066 1 30 Zn 0.18578755 0.15943847 0.28665966 2 31 O 0.68662141 0.82627883 0.28776300 2 32 O 0.18684960 0.82632151 0.28742863 2 33 O 0.68670411 0.49023426 0.28870809 2 34 O 0.18565310 0.49285232 0.28664665 2 35 O 0.68700411 0.16214527 0.28895109 2 36 O 0.24338383 0.99269466 0.25181112 1 37 Zn 0.43471765 0.98624151 0.25104379 2 38 O 0.74486288 0.66011199 0.25190704 1 39 Zn 0.93636016 0.65976494 0.25229719 2 40 O 0.24322297 0.66063746 0.25180363 1 41 Zn 0.43445613 0.66752273 0.25119519 2 42 O 0.74526539 0.32677125 0.25207295 1 43 Zn 0.93671913 0.32635465 0.25216393 2 44 O 0.24321904 0.32694803 0.25173912 1 45 Zn 0.43675563 0.32670152 0.25189146 2 46 O 0.74483785 0.99369369 0.25203424 1 47 Zn 0.93612696 0.99311446 0.25224300 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 0.54810104 0.33661694 0.44454542 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 1.1731 D Electric field for dipole correction = -0.000000 -0.000000 -0.000565 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92229.7701 -92229.5345 -92229.5425 0.0563 -3.4745 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: 2 -92230.0291 -92229.5570 -92229.5653 0.0620 -3.6733 Dipole moment in unit cell = 0.0000 0.0000 0.1870 D Electric field for dipole correction = -0.000000 -0.000000 -0.000090 Ry/Bohr/e siesta: 3 -92229.7281 -92229.6007 -92229.6089 0.0389 -3.5699 Dipole moment in unit cell = 0.0000 0.0000 0.2778 D Electric field for dipole correction = -0.000000 -0.000000 -0.000134 Ry/Bohr/e siesta: 4 -92229.7202 -92229.6049 -92229.6131 0.0367 -3.5677 Dipole moment in unit cell = 0.0000 0.0000 0.7300 D Electric field for dipole correction = -0.000000 -0.000000 -0.000352 Ry/Bohr/e siesta: 5 -92229.7040 -92229.6271 -92229.6353 0.0220 -3.5641 Dipole moment in unit cell = 0.0000 0.0000 0.7231 D Electric field for dipole correction = -0.000000 -0.000000 -0.000349 Ry/Bohr/e siesta: 6 -92229.6988 -92229.6389 -92229.6470 0.0155 -3.5497 Dipole moment in unit cell = 0.0000 0.0000 0.4733 D Electric field for dipole correction = -0.000000 -0.000000 -0.000228 Ry/Bohr/e siesta: 7 -92229.6970 -92229.6519 -92229.6600 0.0100 -3.5318 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: 8 -92229.6927 -92229.6602 -92229.6684 0.0062 -3.5363 Dipole moment in unit cell = 0.0000 0.0000 0.7143 D Electric field for dipole correction = -0.000000 -0.000000 -0.000344 Ry/Bohr/e siesta: 9 -92229.6908 -92229.6709 -92229.6791 0.0032 -3.5318 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: 10 -92229.6904 -92229.6779 -92229.6860 0.0015 -3.5291 Dipole moment in unit cell = 0.0000 0.0000 0.6887 D Electric field for dipole correction = -0.000000 -0.000000 -0.000332 Ry/Bohr/e siesta: 11 -92229.6904 -92229.6786 -92229.6867 0.0014 -3.5291 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: 12 -92229.6903 -92229.6849 -92229.6931 0.0006 -3.5308 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: 13 -92229.6903 -92229.6851 -92229.6932 0.0006 -3.5308 Dipole moment in unit cell = 0.0000 0.0000 0.6895 D Electric field for dipole correction = -0.000000 -0.000000 -0.000332 Ry/Bohr/e siesta: 14 -92229.6903 -92229.6879 -92229.6961 0.0002 -3.5303 Dipole moment in unit cell = 0.0000 0.0000 0.6883 D Electric field for dipole correction = -0.000000 -0.000000 -0.000332 Ry/Bohr/e siesta: E_KS(eV) = -92229.6880 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.194926 -2.202077 -0.833075 ---------------------------------------- Max 1.381786 Res 0.379934 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.917441 constrained Stress-tensor-Voigt (kbar): -26.52 -34.42 -16.88 0.41 -0.74 -0.29 (Free)E + p*V (eV/cell) -92180.4783 Target enthalpy (eV/cell) -92229.6962 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 0.459 0.223 1.977 1.983 1.971 1.978 1.971 0.007 0.003 0.002 0.003 0.008 0.233 0.183 0.226 2 11.221 0.452 0.225 1.978 1.979 1.974 1.976 1.972 0.007 0.004 0.002 0.003 0.008 0.237 0.184 0.220 3 11.243 0.465 0.228 1.977 1.983 1.971 1.974 1.969 0.007 0.003 0.002 0.003 0.008 0.237 0.189 0.227 4 11.244 0.299 0.363 1.972 1.976 1.960 1.976 1.967 0.009 0.007 0.002 0.004 0.010 0.256 0.228 0.214 5 11.227 0.459 0.223 1.977 1.982 1.972 1.978 1.971 0.007 0.003 0.002 0.003 0.008 0.233 0.183 0.226 6 11.216 0.449 0.225 1.978 1.980 1.974 1.975 1.972 0.007 0.003 0.002 0.003 0.008 0.235 0.183 0.220 13 11.227 0.358 0.244 1.982 1.973 1.976 1.982 1.971 0.002 0.007 0.007 0.004 0.005 0.246 0.246 0.224 15 11.221 0.388 0.218 1.983 1.974 1.977 1.982 1.973 0.003 0.006 0.007 0.004 0.005 0.238 0.240 0.222 17 11.213 0.364 0.231 1.983 1.974 1.977 1.982 1.973 0.003 0.006 0.007 0.004 0.005 0.242 0.242 0.222 19 11.233 0.420 0.209 1.981 1.975 1.975 1.980 1.973 0.004 0.006 0.008 0.006 0.005 0.220 0.241 0.230 21 11.227 0.356 0.245 1.982 1.973 1.976 1.982 1.971 0.002 0.007 0.007 0.004 0.005 0.247 0.246 0.223 23 11.231 0.421 0.206 1.981 1.976 1.975 1.980 1.973 0.004 0.006 0.008 0.006 0.005 0.220 0.240 0.229 25 11.201 0.330 0.258 1.978 1.974 1.978 1.980 1.973 0.006 0.004 0.005 0.004 0.007 0.245 0.227 0.233 26 11.198 0.352 0.237 1.980 1.974 1.978 1.980 1.974 0.005 0.004 0.005 0.004 0.006 0.238 0.227 0.233 27 11.182 0.335 0.244 1.981 1.973 1.977 1.979 1.974 0.004 0.004 0.006 0.005 0.006 0.235 0.227 0.230 28 11.201 0.357 0.235 1.981 1.973 1.978 1.981 1.974 0.005 0.004 0.005 0.004 0.006 0.239 0.226 0.233 29 11.200 0.330 0.259 1.979 1.974 1.978 1.980 1.973 0.006 0.004 0.005 0.004 0.007 0.245 0.226 0.233 30 11.202 0.358 0.234 1.981 1.973 1.978 1.981 1.974 0.005 0.004 0.005 0.004 0.006 0.239 0.226 0.233 37 11.194 0.386 0.211 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.230 0.223 39 11.219 0.418 0.199 1.982 1.976 1.976 1.980 1.975 0.004 0.006 0.007 0.006 0.006 0.226 0.232 0.228 41 11.195 0.386 0.211 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.230 0.223 43 11.216 0.411 0.201 1.982 1.976 1.976 1.980 1.975 0.004 0.006 0.007 0.005 0.006 0.227 0.233 0.227 45 11.206 0.401 0.205 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.232 0.223 47 11.219 0.417 0.199 1.982 1.976 1.976 1.980 1.975 0.004 0.006 0.007 0.006 0.006 0.226 0.232 0.228 49 11.167 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 0.225 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 0.234 0.226 0.226 51 11.166 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 0.225 52 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 0.227 0.225 53 11.174 0.324 0.248 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.005 0.004 0.006 0.238 0.227 0.227 54 11.169 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 0.226 0.226 61 11.157 0.310 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.228 0.229 63 11.157 0.311 0.252 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.229 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 0.227 0.230 67 11.158 0.312 0.252 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.229 0.230 69 11.157 0.310 0.253 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 71 11.157 0.311 0.252 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.228 0.230 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 0.243 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 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.219 78 11.193 0.339 0.235 1.981 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 0.480 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 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 93 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.771 1.895 -0.049 1.689 1.852 1.650 -0.081 -0.139 -0.076 0.007 0.006 0.006 0.006 0.005 8 6.768 1.893 -0.049 1.695 1.841 1.647 -0.081 -0.135 -0.075 0.007 0.006 0.007 0.007 0.005 9 6.720 1.853 -0.032 1.735 1.702 1.704 -0.084 -0.088 -0.096 0.005 0.003 0.006 0.006 0.007 10 6.770 1.898 -0.051 1.701 1.831 1.647 -0.082 -0.134 -0.074 0.007 0.007 0.007 0.007 0.005 11 6.773 1.893 -0.049 1.687 1.857 1.651 -0.082 -0.140 -0.076 0.007 0.006 0.006 0.006 0.005 12 6.766 1.893 -0.048 1.694 1.840 1.647 -0.080 -0.135 -0.076 0.007 0.006 0.007 0.007 0.005 14 6.807 1.870 -0.050 1.698 1.771 1.786 -0.087 -0.106 -0.111 0.009 0.007 0.005 0.008 0.007 16 6.819 1.870 -0.051 1.725 1.770 1.780 -0.096 -0.106 -0.110 0.009 0.007 0.005 0.008 0.007 18 6.823 1.869 -0.050 1.731 1.758 1.791 -0.095 -0.104 -0.112 0.009 0.007 0.005 0.008 0.007 20 6.808 1.871 -0.050 1.731 1.772 1.757 -0.096 -0.106 -0.105 0.008 0.007 0.005 0.008 0.007 22 6.812 1.871 -0.051 1.698 1.772 1.791 -0.086 -0.107 -0.113 0.009 0.007 0.005 0.008 0.007 24 6.809 1.870 -0.050 1.731 1.773 1.757 -0.096 -0.106 -0.105 0.008 0.007 0.005 0.008 0.007 31 6.800 1.862 -0.043 1.766 1.738 1.753 -0.104 -0.104 -0.101 0.007 0.006 0.006 0.008 0.006 32 6.796 1.864 -0.043 1.759 1.737 1.755 -0.103 -0.104 -0.100 0.007 0.006 0.006 0.008 0.005 33 6.801 1.862 -0.043 1.765 1.741 1.753 -0.103 -0.105 -0.101 0.007 0.006 0.006 0.008 0.005 34 6.789 1.865 -0.043 1.770 1.715 1.755 -0.105 -0.101 -0.100 0.007 0.006 0.006 0.008 0.006 35 6.801 1.862 -0.044 1.767 1.738 1.754 -0.104 -0.104 -0.101 0.007 0.006 0.006 0.008 0.006 36 6.789 1.865 -0.043 1.770 1.714 1.756 -0.104 -0.101 -0.100 0.007 0.006 0.006 0.008 0.006 38 6.834 1.859 -0.046 1.765 1.767 1.773 -0.104 -0.107 -0.109 0.008 0.007 0.006 0.008 0.006 40 6.827 1.860 -0.045 1.762 1.761 1.771 -0.103 -0.107 -0.107 0.008 0.007 0.006 0.008 0.006 42 6.834 1.859 -0.046 1.765 1.767 1.773 -0.104 -0.107 -0.109 0.008 0.007 0.006 0.008 0.006 44 6.828 1.860 -0.045 1.763 1.761 1.773 -0.104 -0.107 -0.107 0.008 0.007 0.006 0.008 0.006 46 6.824 1.859 -0.045 1.744 1.773 1.776 -0.100 -0.110 -0.109 0.008 0.007 0.006 0.008 0.006 48 6.827 1.859 -0.045 1.763 1.761 1.771 -0.103 -0.107 -0.107 0.008 0.007 0.006 0.008 0.006 55 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 56 6.828 1.858 -0.045 1.767 1.751 1.780 -0.105 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 57 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 58 6.828 1.858 -0.045 1.767 1.752 1.778 -0.105 -0.106 -0.107 0.008 0.006 0.006 0.008 0.006 59 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 60 6.828 1.858 -0.045 1.767 1.750 1.780 -0.105 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 62 6.841 1.859 -0.048 1.766 1.778 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.842 1.859 -0.048 1.766 1.780 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.844 1.859 -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 6.842 1.859 -0.048 1.766 1.780 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.841 1.859 -0.048 1.766 1.778 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.842 1.859 -0.048 1.766 1.780 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.870 -0.051 1.763 1.719 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 1.721 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 -0.084 -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 -0.038 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 2.580 1.721 0.008 0.107 0.297 0.192 0.013 0.029 0.037 0.018 0.035 0.049 0.051 0.021 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 885 MB siesta: ============================== Begin CG move = 24 ============================== outcoor: Atomic coordinates (fractional): 1.00735305 0.65970314 0.37095057 1 1 Zn 0.50407520 0.65874065 0.37345193 1 2 Zn 1.01589433 0.32650248 0.37157175 1 3 Zn 0.49009251 0.32745107 0.35816941 1 4 Zn 1.00691073 0.99237052 0.37089734 1 5 Zn 0.50498130 0.99405089 0.37328016 1 6 Zn 0.68346584 0.65696968 0.38932795 2 7 O 0.18486497 0.65904814 0.38758299 2 8 O 0.65709567 0.32709069 0.39549367 2 9 O 0.18942493 0.32588511 0.38791015 2 10 O 0.68365184 0.99521344 0.38901489 2 11 O 0.18494894 0.99271289 0.38764310 2 12 O 0.22997998 0.15823587 0.35334781 1 13 Zn 0.42406893 0.15034445 0.34388615 2 14 O 0.73416957 0.82676349 0.35501390 1 15 Zn 0.92526850 0.82565041 0.34874744 2 16 O 0.23629773 0.82625691 0.35417544 1 17 Zn 0.42886087 0.82624577 0.35015622 2 18 O 0.73522676 0.49596444 0.35546203 1 19 Zn 0.92502975 0.48984498 0.34965133 2 20 O 0.23009892 0.49404078 0.35333485 1 21 Zn 0.42440528 0.50099819 0.34396993 2 22 O 0.73566331 0.15911278 0.35552830 1 23 Zn 0.92511276 0.16120483 0.34968451 2 24 O 0.49626032 0.15457877 0.27990369 1 25 Zn 0.99376060 0.82661705 0.28447369 1 26 Zn 0.49541561 0.82676850 0.28589534 1 27 Zn 0.99320655 0.49316288 0.28442342 1 28 Zn 0.49626924 0.49868571 0.28001533 1 29 Zn 0.99305493 0.16004669 0.28440598 1 30 Zn 0.18569903 0.15939337 0.28665626 2 31 O 0.68667067 0.82617718 0.28771865 2 32 O 0.18673231 0.82622488 0.28741736 2 33 O 0.68680652 0.49016466 0.28864502 2 34 O 0.18557826 0.49276256 0.28664633 2 35 O 0.68709252 0.16209501 0.28888068 2 36 O 0.24338299 0.99265614 0.25183347 1 37 Zn 0.43502031 0.98622032 0.25107402 2 38 O 0.74479909 0.66012961 0.25194594 1 39 Zn 0.93656270 0.65973633 0.25230527 2 40 O 0.24322305 0.66065389 0.25182481 1 41 Zn 0.43472564 0.66745645 0.25119938 2 42 O 0.74518710 0.32674712 0.25198684 1 43 Zn 0.93692971 0.32628166 0.25216255 2 44 O 0.24331630 0.32689540 0.25176659 1 45 Zn 0.43693829 0.32675433 0.25187568 2 46 O 0.74475772 0.99362969 0.25207127 1 47 Zn 0.93633277 0.99296657 0.25225325 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 0.54778826 0.33657238 0.44436892 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 0.6367 D Electric field for dipole correction = -0.000000 -0.000000 -0.000307 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92229.6941 -92229.6933 -92229.7015 0.0054 -3.5382 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: 2 -92229.6958 -92229.6923 -92229.7004 0.0042 -3.5198 Dipole moment in unit cell = 0.0000 0.0000 0.6649 D Electric field for dipole correction = -0.000000 -0.000000 -0.000320 Ry/Bohr/e siesta: 3 -92229.6936 -92229.6933 -92229.7015 0.0037 -3.5297 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: 4 -92229.6934 -92229.6931 -92229.7012 0.0023 -3.5314 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: 5 -92229.6934 -92229.6931 -92229.7012 0.0020 -3.5320 Dipole moment in unit cell = 0.0000 0.0000 0.6708 D Electric field for dipole correction = -0.000000 -0.000000 -0.000323 Ry/Bohr/e siesta: 6 -92229.6935 -92229.6932 -92229.7014 0.0010 -3.5326 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: 7 -92229.6933 -92229.6932 -92229.7013 0.0003 -3.5325 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: E_KS(eV) = -92229.6932 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.307701 -2.172084 -0.784732 ---------------------------------------- Max 1.382062 Res 0.374957 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.886575 constrained Stress-tensor-Voigt (kbar): -26.39 -34.33 -17.04 0.39 -0.77 -0.28 (Free)E + p*V (eV/cell) -92180.5183 Target enthalpy (eV/cell) -92229.7013 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 0.459 0.224 1.977 1.983 1.972 1.977 1.971 0.007 0.003 0.002 0.003 0.008 0.233 0.183 0.226 2 11.222 0.453 0.225 1.978 1.979 1.974 1.975 1.972 0.007 0.004 0.002 0.003 0.008 0.237 0.184 0.220 3 11.245 0.466 0.227 1.977 1.983 1.971 1.974 1.969 0.007 0.003 0.002 0.003 0.008 0.237 0.188 0.227 4 11.243 0.297 0.365 1.972 1.976 1.960 1.975 1.968 0.009 0.007 0.003 0.004 0.010 0.256 0.229 0.214 5 11.228 0.459 0.223 1.977 1.982 1.972 1.977 1.971 0.007 0.003 0.002 0.003 0.008 0.233 0.183 0.226 6 11.217 0.450 0.225 1.978 1.980 1.974 1.975 1.972 0.007 0.003 0.002 0.003 0.008 0.236 0.183 0.220 13 11.228 0.359 0.244 1.982 1.973 1.976 1.982 1.971 0.002 0.007 0.007 0.004 0.005 0.247 0.246 0.224 15 11.221 0.388 0.218 1.983 1.974 1.977 1.982 1.973 0.003 0.006 0.007 0.004 0.005 0.238 0.240 0.222 17 11.214 0.365 0.231 1.983 1.974 1.977 1.982 1.973 0.003 0.006 0.007 0.004 0.005 0.242 0.242 0.222 19 11.235 0.421 0.209 1.982 1.975 1.975 1.980 1.973 0.004 0.006 0.008 0.006 0.005 0.220 0.241 0.230 21 11.228 0.358 0.245 1.982 1.973 1.976 1.982 1.971 0.002 0.007 0.007 0.004 0.005 0.247 0.246 0.223 23 11.233 0.422 0.206 1.981 1.976 1.975 1.980 1.973 0.004 0.006 0.008 0.006 0.005 0.220 0.240 0.229 25 11.201 0.330 0.258 1.978 1.974 1.978 1.980 1.973 0.005 0.004 0.005 0.004 0.007 0.245 0.227 0.233 26 11.197 0.350 0.238 1.980 1.974 1.978 1.980 1.974 0.005 0.004 0.005 0.004 0.006 0.238 0.227 0.233 27 11.181 0.334 0.245 1.981 1.973 1.977 1.979 1.974 0.004 0.004 0.006 0.005 0.006 0.235 0.227 0.230 28 11.201 0.355 0.235 1.981 1.973 1.978 1.981 1.974 0.005 0.004 0.005 0.004 0.006 0.239 0.226 0.233 29 11.200 0.329 0.259 1.979 1.974 1.978 1.980 1.973 0.006 0.004 0.005 0.004 0.007 0.245 0.226 0.233 30 11.201 0.356 0.235 1.981 1.973 1.978 1.981 1.974 0.005 0.004 0.005 0.004 0.006 0.239 0.226 0.233 37 11.195 0.387 0.211 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.230 0.223 39 11.219 0.418 0.199 1.982 1.976 1.976 1.980 1.975 0.004 0.006 0.007 0.006 0.006 0.226 0.232 0.228 41 11.195 0.387 0.211 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.230 0.223 43 11.216 0.411 0.201 1.982 1.976 1.976 1.980 1.975 0.004 0.006 0.007 0.005 0.006 0.227 0.233 0.227 45 11.206 0.401 0.204 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.232 0.223 47 11.219 0.418 0.198 1.982 1.976 1.976 1.980 1.975 0.004 0.006 0.007 0.006 0.006 0.226 0.232 0.228 49 11.167 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 0.225 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 0.234 0.226 0.226 51 11.166 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 0.225 52 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 0.227 0.225 53 11.174 0.323 0.248 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.005 0.004 0.006 0.238 0.227 0.227 54 11.169 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 0.227 0.226 61 11.157 0.310 0.252 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.228 0.229 63 11.157 0.311 0.252 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.229 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 0.227 0.230 67 11.158 0.311 0.252 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.229 0.230 69 11.157 0.310 0.252 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.228 0.229 71 11.157 0.311 0.252 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.228 0.230 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 0.243 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 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.219 78 11.193 0.339 0.235 1.981 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 0.480 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 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 93 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.770 1.895 -0.050 1.689 1.851 1.650 -0.081 -0.139 -0.076 0.007 0.006 0.006 0.006 0.005 8 6.767 1.894 -0.049 1.695 1.839 1.647 -0.081 -0.135 -0.075 0.007 0.006 0.007 0.007 0.005 9 6.723 1.853 -0.033 1.735 1.704 1.706 -0.084 -0.089 -0.097 0.005 0.003 0.006 0.006 0.007 10 6.768 1.899 -0.051 1.700 1.830 1.647 -0.082 -0.134 -0.074 0.007 0.006 0.007 0.007 0.005 11 6.772 1.893 -0.049 1.687 1.856 1.651 -0.082 -0.140 -0.076 0.007 0.006 0.006 0.006 0.005 12 6.766 1.894 -0.049 1.694 1.839 1.647 -0.080 -0.135 -0.075 0.007 0.006 0.007 0.007 0.005 14 6.807 1.870 -0.050 1.698 1.770 1.786 -0.087 -0.106 -0.112 0.008 0.007 0.005 0.008 0.007 16 6.819 1.870 -0.051 1.725 1.770 1.780 -0.096 -0.105 -0.110 0.009 0.007 0.005 0.008 0.007 18 6.823 1.869 -0.050 1.731 1.758 1.791 -0.096 -0.104 -0.112 0.009 0.007 0.005 0.008 0.007 20 6.808 1.871 -0.050 1.731 1.772 1.756 -0.096 -0.106 -0.105 0.008 0.007 0.005 0.008 0.007 22 6.811 1.871 -0.051 1.698 1.772 1.790 -0.086 -0.107 -0.113 0.009 0.007 0.005 0.008 0.007 24 6.808 1.870 -0.050 1.731 1.773 1.757 -0.096 -0.106 -0.105 0.008 0.007 0.005 0.008 0.007 31 6.800 1.862 -0.043 1.766 1.737 1.754 -0.104 -0.104 -0.101 0.007 0.006 0.006 0.008 0.006 32 6.797 1.863 -0.043 1.759 1.736 1.756 -0.103 -0.104 -0.100 0.007 0.006 0.006 0.008 0.005 33 6.801 1.862 -0.043 1.765 1.741 1.754 -0.104 -0.105 -0.101 0.007 0.006 0.006 0.008 0.005 34 6.788 1.865 -0.043 1.770 1.714 1.755 -0.104 -0.101 -0.100 0.007 0.006 0.006 0.008 0.006 35 6.801 1.862 -0.044 1.767 1.738 1.754 -0.104 -0.104 -0.101 0.007 0.006 0.006 0.008 0.006 36 6.788 1.865 -0.043 1.769 1.713 1.756 -0.104 -0.100 -0.100 0.007 0.006 0.006 0.008 0.006 38 6.834 1.859 -0.046 1.764 1.767 1.774 -0.104 -0.107 -0.109 0.008 0.007 0.006 0.008 0.006 40 6.826 1.859 -0.045 1.762 1.760 1.771 -0.103 -0.107 -0.107 0.008 0.007 0.006 0.008 0.006 42 6.834 1.859 -0.046 1.764 1.767 1.774 -0.104 -0.107 -0.109 0.008 0.007 0.006 0.008 0.006 44 6.828 1.860 -0.045 1.763 1.760 1.773 -0.103 -0.107 -0.107 0.008 0.007 0.006 0.008 0.006 46 6.824 1.859 -0.045 1.744 1.774 1.776 -0.100 -0.110 -0.109 0.008 0.007 0.006 0.008 0.006 48 6.826 1.859 -0.045 1.763 1.760 1.771 -0.103 -0.107 -0.107 0.008 0.007 0.006 0.008 0.006 55 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 56 6.828 1.858 -0.045 1.767 1.751 1.780 -0.105 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 57 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 58 6.828 1.858 -0.045 1.767 1.752 1.778 -0.105 -0.106 -0.107 0.008 0.006 0.006 0.008 0.006 59 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 60 6.828 1.858 -0.045 1.767 1.751 1.780 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 62 6.841 1.859 -0.048 1.766 1.778 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.842 1.859 -0.048 1.766 1.780 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.844 1.859 -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 6.842 1.859 -0.048 1.766 1.780 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.841 1.859 -0.048 1.766 1.778 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.842 1.859 -0.048 1.766 1.780 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.870 -0.051 1.763 1.719 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 1.721 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 -0.084 -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 -0.038 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 -0.083 -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 2.578 1.718 0.008 0.108 0.296 0.193 0.013 0.029 0.037 0.019 0.036 0.049 0.051 0.021 mulliken: Qtot = 867.000 cgvc: Finished line minimization 7. Mean atomic displacement = 0.0374 * Maximum dynamic memory allocated = 887 MB siesta: ============================== Begin CG move = 25 ============================== outcoor: Atomic coordinates (fractional): 1.00583242 0.66004395 0.37201329 1 1 Zn 0.50486458 0.66088988 0.37458201 1 2 Zn 1.01311095 0.32712774 0.37256180 1 3 Zn 0.48891908 0.32567400 0.35790833 1 4 Zn 1.00576707 0.99384996 0.37199060 1 5 Zn 0.50491749 0.99369342 0.37459181 1 6 Zn 0.68243828 0.65815734 0.38879465 2 7 O 0.18454613 0.65995810 0.38658509 2 8 O 0.65725001 0.32724162 0.39477857 2 9 O 0.19187227 0.32682438 0.38693304 2 10 O 0.68268517 0.99548365 0.38846622 2 11 O 0.18427533 0.99339903 0.38666877 2 12 O 0.23318527 0.15793380 0.35331353 1 13 Zn 0.42465418 0.14901454 0.34433417 2 14 O 0.73512330 0.82711847 0.35647249 1 15 Zn 0.92643328 0.82606116 0.34905915 2 16 O 0.23671716 0.82692769 0.35483855 1 17 Zn 0.43024640 0.82599681 0.35056363 2 18 O 0.73577436 0.49652477 0.35569825 1 19 Zn 0.92685110 0.48940452 0.35017600 2 20 O 0.23330177 0.49556952 0.35331683 1 21 Zn 0.42397598 0.50490820 0.34431339 2 22 O 0.73541538 0.15891035 0.35567593 1 23 Zn 0.92716534 0.16321427 0.35025193 2 24 O 0.49578942 0.15420171 0.27987706 1 25 Zn 0.99471008 0.82747517 0.28373372 1 26 Zn 0.49530044 0.82736796 0.28564188 1 27 Zn 0.99395091 0.49382878 0.28362272 1 28 Zn 0.49561459 0.49775419 0.27977372 1 29 Zn 0.99389925 0.16095197 0.28362313 1 30 Zn 0.18557260 0.16050819 0.28665568 2 31 O 0.68718321 0.82733695 0.28807513 2 32 O 0.18678044 0.82731700 0.28750657 2 33 O 0.68628111 0.49151997 0.28937575 2 34 O 0.18555193 0.49372910 0.28669245 2 35 O 0.68664116 0.16253447 0.28947972 2 36 O 0.24249465 0.99328194 0.25188261 1 37 Zn 0.43305072 0.98782132 0.25101455 2 38 O 0.74343749 0.66068526 0.25193520 1 39 Zn 0.93449392 0.66003831 0.25214527 2 40 O 0.24234444 0.66122504 0.25188375 1 41 Zn 0.43315576 0.66597541 0.25130943 2 42 O 0.74385012 0.32734260 0.25244518 1 43 Zn 0.93474647 0.32721956 0.25208822 2 44 O 0.24233958 0.32744406 0.25176427 1 45 Zn 0.43472421 0.32653025 0.25199843 2 46 O 0.74341729 0.99444908 0.25195796 1 47 Zn 0.93440843 0.99446349 0.25211579 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 0.55537896 0.33682723 0.44510888 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 1.2925 D Electric field for dipole correction = -0.000000 -0.000000 -0.000623 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92229.9694 -92229.9452 -92229.9534 0.0398 -3.4319 Dipole moment in unit cell = 0.0000 0.0000 0.9916 D Electric field for dipole correction = -0.000000 -0.000000 -0.000478 Ry/Bohr/e siesta: 2 -92230.2797 -92229.7606 -92229.7690 0.0526 -3.7174 Dipole moment in unit cell = 0.0000 0.0000 1.1475 D Electric field for dipole correction = -0.000000 -0.000000 -0.000553 Ry/Bohr/e siesta: 3 -92229.9185 -92229.9197 -92229.9277 0.0202 -3.5384 Dipole moment in unit cell = 0.0000 0.0000 1.1329 D Electric field for dipole correction = -0.000000 -0.000000 -0.000546 Ry/Bohr/e siesta: 4 -92229.9173 -92229.9196 -92229.9278 0.0200 -3.5371 Dipole moment in unit cell = 0.0000 0.0000 0.3888 D Electric field for dipole correction = -0.000000 -0.000000 -0.000187 Ry/Bohr/e siesta: 5 -92229.9097 -92229.8940 -92229.9021 0.0123 -3.5180 Dipole moment in unit cell = 0.0000 0.0000 0.4859 D Electric field for dipole correction = -0.000000 -0.000000 -0.000234 Ry/Bohr/e siesta: 6 -92229.9074 -92229.8889 -92229.8972 0.0107 -3.5183 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: 7 -92229.9022 -92229.8819 -92229.8901 0.0079 -3.5087 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 -92229.8990 -92229.8842 -92229.8925 0.0036 -3.5011 Dipole moment in unit cell = 0.0000 0.0000 0.9422 D Electric field for dipole correction = -0.000000 -0.000000 -0.000454 Ry/Bohr/e siesta: 9 -92229.8980 -92229.8837 -92229.8919 0.0022 -3.5028 Dipole moment in unit cell = 0.0000 0.0000 0.9264 D Electric field for dipole correction = -0.000000 -0.000000 -0.000447 Ry/Bohr/e siesta: 10 -92229.8978 -92229.8852 -92229.8935 0.0018 -3.5019 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: 11 -92229.8977 -92229.8893 -92229.8975 0.0009 -3.5007 Dipole moment in unit cell = 0.0000 0.0000 0.9162 D Electric field for dipole correction = -0.000000 -0.000000 -0.000442 Ry/Bohr/e siesta: 12 -92229.8977 -92229.8928 -92229.9010 0.0005 -3.5018 Dipole moment in unit cell = 0.0000 0.0000 0.9139 D Electric field for dipole correction = -0.000000 -0.000000 -0.000440 Ry/Bohr/e siesta: E_KS(eV) = -92229.8932 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 5.361500 -3.128954 -0.706084 ---------------------------------------- Max 1.382826 Res 0.366984 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.750421 constrained Stress-tensor-Voigt (kbar): -27.25 -35.11 -16.36 0.12 -0.65 -0.33 (Free)E + p*V (eV/cell) -92180.1120 Target enthalpy (eV/cell) -92229.9014 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 0.458 0.220 1.978 1.982 1.971 1.979 1.971 0.007 0.004 0.002 0.002 0.008 0.232 0.182 0.226 2 11.209 0.439 0.229 1.978 1.979 1.973 1.975 1.971 0.007 0.004 0.002 0.003 0.008 0.237 0.185 0.218 3 11.235 0.465 0.221 1.977 1.982 1.971 1.976 1.970 0.007 0.003 0.002 0.003 0.008 0.235 0.184 0.229 4 11.251 0.323 0.349 1.972 1.977 1.961 1.977 1.968 0.009 0.007 0.002 0.004 0.010 0.255 0.224 0.213 5 11.221 0.458 0.220 1.978 1.982 1.971 1.979 1.971 0.007 0.004 0.002 0.002 0.008 0.232 0.182 0.226 6 11.210 0.444 0.227 1.979 1.980 1.974 1.975 1.971 0.007 0.003 0.002 0.003 0.008 0.235 0.183 0.219 13 11.218 0.353 0.243 1.982 1.973 1.977 1.982 1.971 0.002 0.007 0.007 0.003 0.005 0.246 0.246 0.221 15 11.213 0.381 0.221 1.982 1.975 1.978 1.982 1.972 0.003 0.006 0.007 0.004 0.005 0.235 0.241 0.221 17 11.207 0.360 0.232 1.982 1.974 1.978 1.982 1.972 0.003 0.006 0.007 0.003 0.005 0.241 0.242 0.219 19 11.226 0.415 0.209 1.981 1.976 1.975 1.980 1.973 0.004 0.006 0.007 0.006 0.005 0.219 0.240 0.228 21 11.216 0.350 0.244 1.982 1.973 1.977 1.982 1.971 0.002 0.007 0.007 0.003 0.005 0.246 0.246 0.222 23 11.227 0.416 0.208 1.981 1.976 1.975 1.980 1.973 0.004 0.006 0.007 0.006 0.005 0.219 0.240 0.229 25 11.202 0.332 0.258 1.978 1.974 1.978 1.980 1.973 0.006 0.004 0.005 0.004 0.007 0.245 0.227 0.232 26 11.202 0.364 0.230 1.980 1.975 1.978 1.981 1.974 0.005 0.004 0.006 0.004 0.007 0.236 0.226 0.232 27 11.190 0.354 0.234 1.981 1.974 1.977 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.232 0.226 0.230 28 11.201 0.363 0.231 1.980 1.974 1.978 1.981 1.974 0.005 0.004 0.006 0.004 0.007 0.238 0.225 0.232 29 11.202 0.333 0.257 1.978 1.974 1.977 1.980 1.973 0.006 0.004 0.005 0.004 0.007 0.245 0.227 0.232 30 11.202 0.364 0.231 1.980 1.974 1.978 1.981 1.974 0.005 0.004 0.006 0.004 0.007 0.238 0.225 0.232 37 11.193 0.380 0.214 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.007 0.005 0.006 0.229 0.230 0.224 39 11.218 0.417 0.199 1.983 1.976 1.976 1.980 1.975 0.004 0.006 0.007 0.006 0.006 0.226 0.232 0.228 41 11.194 0.382 0.213 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.007 0.005 0.006 0.229 0.230 0.224 43 11.218 0.414 0.199 1.983 1.975 1.976 1.980 1.975 0.004 0.006 0.007 0.005 0.006 0.227 0.233 0.228 45 11.203 0.393 0.209 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.007 0.005 0.006 0.229 0.232 0.224 47 11.217 0.415 0.200 1.983 1.976 1.975 1.980 1.975 0.004 0.006 0.007 0.006 0.006 0.226 0.232 0.228 49 11.167 0.317 0.251 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.005 0.004 0.006 0.237 0.228 0.225 50 11.171 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 0.227 0.226 51 11.168 0.320 0.248 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.236 0.228 0.225 52 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 0.227 0.225 53 11.177 0.327 0.246 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.005 0.004 0.006 0.238 0.227 0.227 54 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 0.227 0.226 61 11.156 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.228 0.229 63 11.156 0.311 0.252 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 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 0.227 0.230 67 11.157 0.312 0.251 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 11.156 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.228 0.229 71 11.157 0.312 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 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 0.243 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 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.219 78 11.193 0.339 0.235 1.981 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 11.210 0.481 0.191 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 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 93 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.787 1.889 -0.049 1.694 1.868 1.657 -0.083 -0.142 -0.077 0.007 0.006 0.006 0.007 0.005 8 6.780 1.887 -0.048 1.698 1.856 1.650 -0.082 -0.138 -0.077 0.007 0.006 0.007 0.007 0.005 9 6.733 1.853 -0.033 1.737 1.716 1.708 -0.086 -0.092 -0.097 0.005 0.003 0.006 0.005 0.007 10 6.770 1.893 -0.049 1.696 1.846 1.648 -0.081 -0.136 -0.078 0.007 0.006 0.007 0.007 0.005 11 6.787 1.887 -0.048 1.691 1.872 1.656 -0.083 -0.143 -0.077 0.007 0.006 0.006 0.007 0.005 12 6.780 1.887 -0.048 1.698 1.855 1.651 -0.082 -0.138 -0.077 0.007 0.006 0.007 0.007 0.005 14 6.814 1.871 -0.051 1.700 1.774 1.790 -0.088 -0.108 -0.112 0.009 0.007 0.005 0.009 0.007 16 6.815 1.870 -0.050 1.722 1.765 1.782 -0.095 -0.105 -0.109 0.009 0.007 0.005 0.008 0.007 18 6.823 1.869 -0.050 1.733 1.751 1.795 -0.095 -0.103 -0.113 0.009 0.007 0.005 0.008 0.007 20 6.809 1.871 -0.050 1.729 1.769 1.761 -0.095 -0.106 -0.105 0.008 0.007 0.005 0.008 0.007 22 6.806 1.870 -0.049 1.698 1.771 1.785 -0.089 -0.107 -0.110 0.009 0.007 0.005 0.008 0.007 24 6.808 1.871 -0.050 1.727 1.769 1.762 -0.094 -0.106 -0.106 0.008 0.007 0.005 0.008 0.007 31 6.803 1.862 -0.044 1.765 1.743 1.752 -0.104 -0.105 -0.101 0.007 0.006 0.006 0.008 0.006 32 6.790 1.864 -0.042 1.754 1.736 1.751 -0.101 -0.104 -0.099 0.007 0.006 0.006 0.008 0.005 33 6.801 1.862 -0.043 1.763 1.745 1.750 -0.103 -0.106 -0.100 0.007 0.006 0.006 0.008 0.005 34 6.788 1.865 -0.042 1.770 1.713 1.756 -0.104 -0.100 -0.100 0.007 0.006 0.006 0.008 0.005 35 6.803 1.862 -0.044 1.765 1.744 1.752 -0.104 -0.105 -0.101 0.007 0.006 0.006 0.008 0.006 36 6.788 1.865 -0.043 1.771 1.712 1.756 -0.104 -0.100 -0.100 0.007 0.006 0.006 0.008 0.005 38 6.836 1.859 -0.046 1.764 1.769 1.773 -0.104 -0.108 -0.109 0.008 0.007 0.006 0.009 0.006 40 6.827 1.859 -0.045 1.761 1.763 1.770 -0.103 -0.107 -0.107 0.008 0.007 0.006 0.008 0.006 42 6.833 1.859 -0.045 1.762 1.769 1.772 -0.103 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 44 6.830 1.859 -0.045 1.763 1.764 1.771 -0.104 -0.107 -0.107 0.008 0.007 0.006 0.008 0.006 46 6.824 1.859 -0.045 1.745 1.774 1.774 -0.100 -0.110 -0.108 0.008 0.007 0.006 0.008 0.006 48 6.827 1.859 -0.045 1.762 1.763 1.770 -0.103 -0.107 -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 6.829 1.858 -0.045 1.768 1.750 1.781 -0.105 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 57 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 58 6.826 1.858 -0.045 1.767 1.751 1.778 -0.105 -0.106 -0.107 0.008 0.006 0.006 0.008 0.006 59 6.832 1.858 -0.045 1.769 1.757 1.778 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 60 6.829 1.858 -0.045 1.768 1.750 1.781 -0.105 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 62 6.841 1.859 -0.048 1.766 1.778 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.842 1.859 -0.048 1.766 1.780 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.844 1.859 -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 6.842 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 70 6.841 1.859 -0.048 1.766 1.778 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.842 1.859 -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 1.719 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 1.721 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 -0.084 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 92 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 97 2.573 1.718 0.008 0.107 0.309 0.184 0.013 0.027 0.034 0.017 0.036 0.049 0.052 0.019 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 887 MB siesta: ============================== Begin CG move = 26 ============================== outcoor: Atomic coordinates (fractional): 1.00390618 0.66047566 0.37335947 1 1 Zn 0.50586451 0.66361238 0.37601352 1 2 Zn 1.00958515 0.32791978 0.37381592 1 3 Zn 0.48743265 0.32342292 0.35757761 1 4 Zn 1.00431837 0.99572402 0.37337547 1 5 Zn 0.50483666 0.99324060 0.37625333 1 6 Zn 0.68113665 0.65966179 0.38811910 2 7 O 0.18414225 0.66111078 0.38532102 2 8 O 0.65744553 0.32743280 0.39387273 2 9 O 0.19497239 0.32801417 0.38569531 2 10 O 0.68146065 0.99582594 0.38777120 2 11 O 0.18342206 0.99426818 0.38543457 2 12 O 0.23724551 0.15755116 0.35327010 1 13 Zn 0.42539554 0.14732990 0.34490170 2 14 O 0.73633142 0.82756814 0.35832013 1 15 Zn 0.92790874 0.82658147 0.34945401 2 16 O 0.23724847 0.82777739 0.35567853 1 17 Zn 0.43200149 0.82568144 0.35107971 2 18 O 0.73646802 0.49723456 0.35599749 1 19 Zn 0.92915826 0.48884658 0.35084061 2 20 O 0.23735893 0.49750604 0.35329400 1 21 Zn 0.42343218 0.50986115 0.34474846 2 22 O 0.73510132 0.15865393 0.35586295 1 23 Zn 0.92976540 0.16575968 0.35097069 2 24 O 0.49519293 0.15372408 0.27984333 1 25 Zn 0.99591282 0.82856217 0.28279638 1 26 Zn 0.49515456 0.82812733 0.28532081 1 27 Zn 0.99489382 0.49467229 0.28260845 1 28 Zn 0.49478532 0.49657420 0.27946765 1 29 Zn 0.99496879 0.16209872 0.28263146 1 30 Zn 0.18541244 0.16192037 0.28665493 2 31 O 0.68783247 0.82880607 0.28852668 2 32 O 0.18684139 0.82870042 0.28761958 2 33 O 0.68561556 0.49323677 0.29030139 2 34 O 0.18551858 0.49495345 0.28675087 2 35 O 0.68606940 0.16309114 0.29023854 2 36 O 0.24136937 0.99407465 0.25194485 1 37 Zn 0.43055578 0.98984936 0.25093922 2 38 O 0.74171271 0.66138913 0.25192160 1 39 Zn 0.93187332 0.66042083 0.25194260 2 40 O 0.24123147 0.66194853 0.25195841 1 41 Zn 0.43116714 0.66409933 0.25144884 2 42 O 0.74215652 0.32809691 0.25302577 1 43 Zn 0.93198089 0.32840764 0.25199407 2 44 O 0.24110234 0.32813906 0.25176133 1 45 Zn 0.43191956 0.32624640 0.25215392 2 46 O 0.74171934 0.99548702 0.25181442 1 47 Zn 0.93197082 0.99635968 0.25194166 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 0.56499434 0.33715007 0.44604621 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 2.1808 D Electric field for dipole correction = -0.000000 -0.000000 -0.001051 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92229.8304 -92229.8231 -92229.8313 0.0498 -3.3879 Dipole moment in unit cell = -0.0000 -0.0000 -3.7880 D Electric field for dipole correction = 0.000000 0.000000 0.001826 Ry/Bohr/e siesta: 2 -92230.7669 -92229.4139 -92229.4223 0.1159 -3.8733 Dipole moment in unit cell = 0.0000 0.0000 0.5932 D Electric field for dipole correction = -0.000000 -0.000000 -0.000286 Ry/Bohr/e siesta: 3 -92229.7487 -92229.7968 -92229.8055 0.0299 -3.4646 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: 4 -92229.7470 -92229.7973 -92229.8057 0.0299 -3.4633 Dipole moment in unit cell = 0.0000 0.0000 0.8758 D Electric field for dipole correction = -0.000000 -0.000000 -0.000422 Ry/Bohr/e siesta: 5 -92229.7329 -92229.7449 -92229.7534 0.0214 -3.5101 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: 6 -92229.7333 -92229.7257 -92229.7340 0.0139 -3.5234 Dipole moment in unit cell = 0.0000 0.0000 1.4245 D Electric field for dipole correction = -0.000000 -0.000000 -0.000687 Ry/Bohr/e siesta: 7 -92229.7228 -92229.7106 -92229.7189 0.0096 -3.5041 Dipole moment in unit cell = 0.0000 0.0000 0.9995 D Electric field for dipole correction = -0.000000 -0.000000 -0.000482 Ry/Bohr/e siesta: 8 -92229.7176 -92229.6924 -92229.7007 0.0082 -3.4711 Dipole moment in unit cell = 0.0000 0.0000 1.1741 D Electric field for dipole correction = -0.000000 -0.000000 -0.000566 Ry/Bohr/e siesta: 9 -92229.7133 -92229.6917 -92229.7001 0.0062 -3.4703 Dipole moment in unit cell = 0.0000 0.0000 1.2319 D Electric field for dipole correction = -0.000000 -0.000000 -0.000594 Ry/Bohr/e siesta: 10 -92229.7105 -92229.6898 -92229.6982 0.0032 -3.4674 Dipole moment in unit cell = 0.0000 0.0000 1.2355 D Electric field for dipole correction = -0.000000 -0.000000 -0.000595 Ry/Bohr/e siesta: 11 -92229.7100 -92229.6953 -92229.7037 0.0017 -3.4670 Dipole moment in unit cell = 0.0000 0.0000 1.2048 D Electric field for dipole correction = -0.000000 -0.000000 -0.000581 Ry/Bohr/e siesta: 12 -92229.7100 -92229.6977 -92229.7060 0.0012 -3.4663 Dipole moment in unit cell = 0.0000 0.0000 1.1976 D Electric field for dipole correction = -0.000000 -0.000000 -0.000577 Ry/Bohr/e siesta: 13 -92229.7099 -92229.7025 -92229.7109 0.0006 -3.4672 Dipole moment in unit cell = 0.0000 0.0000 1.2002 D Electric field for dipole correction = -0.000000 -0.000000 -0.000578 Ry/Bohr/e siesta: 14 -92229.7099 -92229.7033 -92229.7116 0.0005 -3.4675 Dipole moment in unit cell = 0.0000 0.0000 1.1942 D Electric field for dipole correction = -0.000000 -0.000000 -0.000576 Ry/Bohr/e siesta: 15 -92229.7100 -92229.7053 -92229.7137 0.0004 -3.4671 Dipole moment in unit cell = 0.0000 0.0000 1.2044 D Electric field for dipole correction = -0.000000 -0.000000 -0.000580 Ry/Bohr/e siesta: E_KS(eV) = -92229.7069 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.929756 -4.717230 0.222203 ---------------------------------------- Max 1.383912 Res 0.424461 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.330911 constrained Stress-tensor-Voigt (kbar): -28.83 -36.38 -15.77 -0.22 -0.36 -0.35 (Free)E + p*V (eV/cell) -92178.4981 Target enthalpy (eV/cell) -92229.7153 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 11.218 0.458 0.216 1.978 1.981 1.971 1.981 1.970 0.007 0.004 0.002 0.002 0.008 0.232 0.181 0.228 2 11.196 0.424 0.235 1.978 1.978 1.972 1.974 1.970 0.007 0.004 0.003 0.004 0.008 0.238 0.186 0.217 3 11.226 0.465 0.215 1.976 1.980 1.971 1.978 1.971 0.007 0.004 0.002 0.003 0.008 0.234 0.181 0.232 4 11.262 0.355 0.330 1.973 1.978 1.963 1.978 1.968 0.009 0.007 0.002 0.004 0.010 0.255 0.219 0.212 5 11.216 0.457 0.216 1.978 1.981 1.971 1.981 1.970 0.007 0.004 0.002 0.002 0.008 0.232 0.181 0.227 6 11.203 0.437 0.228 1.979 1.979 1.973 1.976 1.970 0.007 0.003 0.002 0.003 0.008 0.234 0.184 0.218 13 11.207 0.345 0.242 1.981 1.973 1.978 1.982 1.972 0.003 0.006 0.006 0.003 0.005 0.246 0.246 0.218 15 11.203 0.373 0.224 1.981 1.975 1.978 1.982 1.971 0.004 0.006 0.007 0.004 0.006 0.232 0.241 0.220 17 11.197 0.354 0.233 1.981 1.974 1.978 1.982 1.972 0.003 0.006 0.007 0.003 0.005 0.240 0.242 0.217 19 11.216 0.408 0.210 1.981 1.976 1.975 1.980 1.974 0.004 0.006 0.007 0.006 0.005 0.217 0.240 0.227 21 11.202 0.339 0.244 1.981 1.973 1.977 1.981 1.971 0.003 0.006 0.006 0.003 0.005 0.245 0.245 0.222 23 11.219 0.408 0.211 1.981 1.976 1.975 1.980 1.974 0.004 0.006 0.007 0.006 0.005 0.217 0.240 0.228 25 11.203 0.333 0.259 1.978 1.974 1.978 1.980 1.974 0.006 0.004 0.005 0.004 0.007 0.246 0.226 0.231 26 11.207 0.381 0.221 1.980 1.976 1.977 1.981 1.974 0.005 0.005 0.006 0.005 0.007 0.234 0.224 0.231 27 11.200 0.379 0.221 1.981 1.975 1.977 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.230 0.225 0.231 28 11.202 0.372 0.228 1.980 1.975 1.977 1.981 1.973 0.005 0.005 0.006 0.004 0.007 0.236 0.222 0.232 29 11.205 0.338 0.255 1.978 1.974 1.977 1.980 1.973 0.006 0.004 0.005 0.004 0.007 0.246 0.228 0.230 30 11.202 0.372 0.228 1.980 1.975 1.977 1.981 1.973 0.005 0.005 0.006 0.004 0.007 0.236 0.222 0.231 37 11.190 0.371 0.220 1.982 1.975 1.976 1.980 1.974 0.004 0.006 0.006 0.005 0.005 0.231 0.230 0.225 39 11.217 0.416 0.199 1.983 1.975 1.975 1.980 1.975 0.004 0.006 0.007 0.006 0.006 0.226 0.231 0.228 41 11.192 0.376 0.217 1.982 1.975 1.976 1.981 1.974 0.004 0.006 0.006 0.005 0.005 0.230 0.229 0.226 43 11.221 0.418 0.198 1.983 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.005 0.227 0.233 0.229 45 11.200 0.383 0.215 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.007 0.005 0.005 0.231 0.232 0.225 47 11.217 0.411 0.202 1.983 1.975 1.975 1.980 1.975 0.004 0.006 0.007 0.006 0.005 0.226 0.232 0.229 49 11.168 0.318 0.250 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.237 0.228 0.225 50 11.173 0.329 0.243 1.980 1.975 1.977 1.980 1.974 0.004 0.005 0.005 0.004 0.006 0.236 0.227 0.226 51 11.171 0.324 0.246 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.236 0.229 0.225 52 11.172 0.328 0.244 1.980 1.975 1.977 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.236 0.227 0.225 53 11.180 0.331 0.244 1.980 1.975 1.977 1.980 1.974 0.004 0.005 0.005 0.004 0.006 0.239 0.227 0.227 54 11.173 0.329 0.244 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.005 0.004 0.006 0.236 0.227 0.226 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 11.155 0.311 0.252 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 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 0.227 0.229 67 11.157 0.312 0.251 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 11.156 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.228 0.229 71 11.157 0.312 0.251 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 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 0.243 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 0.244 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 0.243 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 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.168 0.229 89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 91 11.211 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.223 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 6.806 1.880 -0.049 1.699 1.887 1.664 -0.086 -0.146 -0.077 0.008 0.006 0.006 0.007 0.006 8 6.794 1.878 -0.046 1.701 1.875 1.656 -0.082 -0.142 -0.079 0.007 0.006 0.006 0.006 0.006 9 6.743 1.852 -0.034 1.739 1.730 1.709 -0.088 -0.095 -0.096 0.005 0.004 0.006 0.005 0.006 10 6.772 1.887 -0.046 1.691 1.863 1.650 -0.079 -0.140 -0.083 0.007 0.006 0.006 0.006 0.005 11 6.804 1.879 -0.048 1.697 1.889 1.662 -0.085 -0.145 -0.077 0.008 0.006 0.006 0.007 0.006 12 6.795 1.879 -0.046 1.704 1.873 1.656 -0.083 -0.141 -0.078 0.007 0.006 0.006 0.007 0.006 14 6.822 1.873 -0.053 1.701 1.778 1.795 -0.088 -0.110 -0.112 0.009 0.007 0.006 0.009 0.007 16 6.809 1.871 -0.049 1.717 1.757 1.784 -0.093 -0.104 -0.108 0.008 0.006 0.005 0.008 0.007 18 6.822 1.870 -0.050 1.735 1.741 1.799 -0.094 -0.103 -0.113 0.009 0.007 0.005 0.008 0.007 20 6.809 1.871 -0.050 1.726 1.765 1.766 -0.092 -0.106 -0.105 0.008 0.007 0.005 0.008 0.007 22 6.800 1.869 -0.047 1.698 1.770 1.779 -0.092 -0.107 -0.106 0.009 0.007 0.005 0.008 0.007 24 6.808 1.871 -0.049 1.722 1.764 1.768 -0.091 -0.106 -0.106 0.008 0.006 0.005 0.008 0.007 31 6.806 1.863 -0.044 1.764 1.750 1.749 -0.103 -0.107 -0.100 0.007 0.006 0.006 0.008 0.006 32 6.782 1.865 -0.041 1.747 1.735 1.744 -0.099 -0.103 -0.097 0.007 0.006 0.006 0.007 0.005 33 6.800 1.863 -0.043 1.761 1.749 1.744 -0.102 -0.106 -0.099 0.007 0.006 0.006 0.008 0.005 34 6.787 1.865 -0.042 1.769 1.710 1.756 -0.104 -0.099 -0.100 0.007 0.006 0.006 0.008 0.005 35 6.805 1.863 -0.044 1.763 1.751 1.748 -0.103 -0.107 -0.100 0.007 0.006 0.006 0.008 0.006 36 6.788 1.865 -0.043 1.772 1.710 1.756 -0.105 -0.099 -0.100 0.007 0.006 0.006 0.008 0.005 38 6.837 1.860 -0.047 1.765 1.772 1.772 -0.104 -0.108 -0.108 0.008 0.007 0.006 0.009 0.006 40 6.827 1.859 -0.045 1.760 1.766 1.768 -0.103 -0.107 -0.106 0.008 0.007 0.006 0.008 0.006 42 6.831 1.858 -0.045 1.759 1.772 1.769 -0.103 -0.107 -0.107 0.008 0.007 0.006 0.008 0.006 44 6.831 1.859 -0.046 1.763 1.769 1.769 -0.104 -0.108 -0.106 0.008 0.007 0.006 0.008 0.006 46 6.823 1.859 -0.045 1.745 1.773 1.772 -0.100 -0.111 -0.107 0.008 0.007 0.006 0.008 0.006 48 6.827 1.859 -0.045 1.760 1.766 1.769 -0.103 -0.107 -0.106 0.008 0.007 0.006 0.008 0.006 55 6.832 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 6.830 1.858 -0.045 1.769 1.750 1.782 -0.106 -0.105 -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 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.824 1.858 -0.044 1.766 1.749 1.777 -0.105 -0.106 -0.106 0.008 0.006 0.006 0.008 0.006 59 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 60 6.830 1.858 -0.045 1.770 1.749 1.782 -0.106 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 62 6.841 1.859 -0.048 1.767 1.778 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 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.844 1.859 -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 6.842 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 70 6.841 1.859 -0.048 1.767 1.778 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 1.772 -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 1.719 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 1.721 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 -0.038 1.712 1.875 1.642 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 97 2.569 1.721 0.008 0.107 0.324 0.172 0.013 0.025 0.031 0.015 0.037 0.048 0.052 0.017 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 887 MB siesta: ============================== Begin CG move = 27 ============================== outcoor: Atomic coordinates (fractional): 1.00559064 0.66009813 0.37218226 1 1 Zn 0.50499009 0.66123161 0.37476169 1 2 Zn 1.01266839 0.32722716 0.37271921 1 3 Zn 0.48873251 0.32539144 0.35786682 1 4 Zn 1.00558524 0.99408519 0.37216443 1 5 Zn 0.50490734 0.99363658 0.37480037 1 6 Zn 0.68227490 0.65834618 0.38870985 2 7 O 0.18449544 0.66010278 0.38642643 2 8 O 0.65727456 0.32726562 0.39466487 2 9 O 0.19226139 0.32697372 0.38677769 2 10 O 0.68253147 0.99552662 0.38837898 2 11 O 0.18416823 0.99350812 0.38651386 2 12 O 0.23369490 0.15788577 0.35330807 1 13 Zn 0.42474723 0.14880308 0.34440541 2 14 O 0.73527494 0.82717491 0.35670440 1 15 Zn 0.92661848 0.82612647 0.34910872 2 16 O 0.23678385 0.82703434 0.35494398 1 17 Zn 0.43046670 0.82595723 0.35062841 2 18 O 0.73586143 0.49661386 0.35573581 1 19 Zn 0.92714069 0.48933449 0.35025942 2 20 O 0.23381102 0.49581259 0.35331396 1 21 Zn 0.42390772 0.50552989 0.34436800 2 22 O 0.73537596 0.15887816 0.35569941 1 23 Zn 0.92749169 0.16353376 0.35034215 2 24 O 0.49571455 0.15414176 0.27987283 1 25 Zn 0.99486105 0.82761160 0.28361607 1 26 Zn 0.49528213 0.82746328 0.28560158 1 27 Zn 0.99406926 0.49393465 0.28349541 1 28 Zn 0.49551050 0.49760608 0.27973530 1 29 Zn 0.99403350 0.16109591 0.28349866 1 30 Zn 0.18555250 0.16068545 0.28665558 2 31 O 0.68726470 0.82752135 0.28813181 2 32 O 0.18678809 0.82749064 0.28752076 2 33 O 0.68619757 0.49173546 0.28949193 2 34 O 0.18554775 0.49388278 0.28669978 2 35 O 0.68656939 0.16260434 0.28957496 2 36 O 0.24235341 0.99338144 0.25189042 1 37 Zn 0.43273756 0.98807587 0.25100510 2 38 O 0.74322100 0.66077361 0.25193350 1 39 Zn 0.93416498 0.66008632 0.25211983 2 40 O 0.24220474 0.66131585 0.25189312 1 41 Zn 0.43290615 0.66573993 0.25132693 2 42 O 0.74363754 0.32743728 0.25251806 1 43 Zn 0.93439934 0.32736869 0.25207640 2 44 O 0.24218428 0.32753129 0.25176390 1 45 Zn 0.43437217 0.32649462 0.25201795 2 46 O 0.74320417 0.99457936 0.25193994 1 47 Zn 0.93410247 0.99470150 0.25209394 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 0.55658587 0.33686775 0.44522653 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 0.7722 D Electric field for dipole correction = -0.000000 -0.000000 -0.000372 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92229.9983 -92229.6596 -92229.6680 0.0430 -3.5832 Dipole moment in unit cell = -0.0000 -0.0000 -1.1700 D Electric field for dipole correction = 0.000000 0.000000 0.000564 Ry/Bohr/e siesta: 2 -92230.7227 -92229.6978 -92229.7059 0.0626 -3.5317 Dipole moment in unit cell = 0.0000 0.0000 0.3085 D Electric field for dipole correction = -0.000000 -0.000000 -0.000149 Ry/Bohr/e siesta: 3 -92229.9273 -92229.7304 -92229.7391 0.0259 -3.4978 Dipole moment in unit cell = 0.0000 0.0000 0.3513 D Electric field for dipole correction = -0.000000 -0.000000 -0.000169 Ry/Bohr/e siesta: 4 -92229.9252 -92229.7339 -92229.7423 0.0253 -3.4957 Dipole moment in unit cell = 0.0000 0.0000 1.3105 D Electric field for dipole correction = -0.000000 -0.000000 -0.000632 Ry/Bohr/e siesta: 5 -92229.9213 -92229.7935 -92229.8018 0.0170 -3.4622 Dipole moment in unit cell = 0.0000 0.0000 1.3672 D Electric field for dipole correction = -0.000000 -0.000000 -0.000659 Ry/Bohr/e siesta: 6 -92229.9148 -92229.8050 -92229.8133 0.0144 -3.4720 Dipole moment in unit cell = 0.0000 0.0000 1.0693 D Electric field for dipole correction = -0.000000 -0.000000 -0.000515 Ry/Bohr/e siesta: 7 -92229.9077 -92229.8494 -92229.8577 0.0088 -3.4934 Dipole moment in unit cell = 0.0000 0.0000 0.9275 D Electric field for dipole correction = -0.000000 -0.000000 -0.000447 Ry/Bohr/e siesta: 8 -92229.9066 -92229.8554 -92229.8636 0.0071 -3.4883 Dipole moment in unit cell = 0.0000 0.0000 0.9337 D Electric field for dipole correction = -0.000000 -0.000000 -0.000450 Ry/Bohr/e siesta: 9 -92229.9021 -92229.8814 -92229.8897 0.0024 -3.4956 Dipole moment in unit cell = 0.0000 0.0000 0.9258 D Electric field for dipole correction = -0.000000 -0.000000 -0.000446 Ry/Bohr/e siesta: 10 -92229.9020 -92229.8820 -92229.8903 0.0023 -3.4957 Dipole moment in unit cell = 0.0000 0.0000 0.9504 D Electric field for dipole correction = -0.000000 -0.000000 -0.000458 Ry/Bohr/e siesta: 11 -92229.9017 -92229.8903 -92229.8986 0.0011 -3.4984 Dipole moment in unit cell = 0.0000 0.0000 0.9652 D Electric field for dipole correction = -0.000000 -0.000000 -0.000465 Ry/Bohr/e siesta: 12 -92229.9015 -92229.8932 -92229.9015 0.0008 -3.4976 Dipole moment in unit cell = 0.0000 0.0000 0.9540 D Electric field for dipole correction = -0.000000 -0.000000 -0.000460 Ry/Bohr/e siesta: 13 -92229.9016 -92229.8956 -92229.9039 0.0005 -3.4968 Dipole moment in unit cell = 0.0000 0.0000 0.9514 D Electric field for dipole correction = -0.000000 -0.000000 -0.000459 Ry/Bohr/e siesta: E_KS(eV) = -92229.8981 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 5.305193 -3.350869 -0.531270 ---------------------------------------- Max 1.383129 Res 0.370874 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.731711 constrained Stress-tensor-Voigt (kbar): -27.39 -35.23 -16.27 0.08 -0.61 -0.33 (Free)E + p*V (eV/cell) -92180.0097 Target enthalpy (eV/cell) -92229.9064 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 0.458 0.220 1.978 1.982 1.971 1.979 1.971 0.007 0.004 0.002 0.002 0.008 0.232 0.182 0.227 2 11.207 0.437 0.230 1.978 1.979 1.973 1.975 1.971 0.007 0.004 0.002 0.003 0.008 0.237 0.185 0.218 3 11.234 0.465 0.220 1.977 1.982 1.971 1.977 1.971 0.007 0.003 0.002 0.003 0.008 0.235 0.184 0.229 4 11.252 0.327 0.346 1.972 1.977 1.962 1.977 1.968 0.009 0.007 0.002 0.004 0.010 0.255 0.224 0.213 5 11.221 0.457 0.220 1.978 1.982 1.971 1.979 1.971 0.007 0.004 0.002 0.002 0.008 0.232 0.182 0.226 6 11.209 0.443 0.227 1.979 1.980 1.974 1.976 1.971 0.007 0.003 0.002 0.003 0.008 0.235 0.183 0.219 13 11.217 0.352 0.243 1.982 1.973 1.977 1.982 1.971 0.002 0.007 0.007 0.003 0.005 0.246 0.246 0.221 15 11.211 0.380 0.221 1.982 1.975 1.978 1.982 1.972 0.003 0.006 0.007 0.004 0.005 0.235 0.241 0.221 17 11.205 0.359 0.232 1.982 1.974 1.978 1.982 1.972 0.003 0.006 0.007 0.003 0.005 0.241 0.242 0.219 19 11.225 0.414 0.209 1.981 1.976 1.975 1.980 1.973 0.004 0.006 0.007 0.006 0.005 0.218 0.240 0.228 21 11.214 0.349 0.244 1.982 1.973 1.977 1.982 1.971 0.002 0.006 0.007 0.003 0.005 0.246 0.246 0.222 23 11.226 0.415 0.208 1.981 1.976 1.975 1.980 1.973 0.004 0.006 0.007 0.006 0.005 0.219 0.240 0.228 25 11.202 0.332 0.258 1.978 1.974 1.978 1.980 1.973 0.006 0.004 0.005 0.004 0.007 0.245 0.226 0.232 26 11.202 0.367 0.229 1.980 1.975 1.978 1.981 1.974 0.005 0.004 0.006 0.005 0.007 0.236 0.226 0.232 27 11.191 0.357 0.232 1.981 1.974 1.977 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.232 0.226 0.231 28 11.201 0.364 0.231 1.980 1.974 1.978 1.981 1.974 0.005 0.004 0.006 0.004 0.007 0.238 0.224 0.232 29 11.202 0.334 0.257 1.978 1.974 1.977 1.980 1.973 0.006 0.004 0.005 0.004 0.007 0.245 0.227 0.231 30 11.202 0.365 0.230 1.980 1.974 1.978 1.981 1.974 0.005 0.004 0.006 0.004 0.007 0.237 0.224 0.232 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 0.224 39 11.218 0.417 0.199 1.983 1.976 1.975 1.980 1.975 0.004 0.006 0.007 0.006 0.006 0.226 0.232 0.228 41 11.194 0.381 0.214 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.007 0.005 0.006 0.229 0.230 0.224 43 11.218 0.415 0.199 1.983 1.975 1.976 1.980 1.975 0.004 0.006 0.007 0.005 0.006 0.227 0.233 0.228 45 11.203 0.392 0.210 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.007 0.005 0.006 0.230 0.232 0.224 47 11.217 0.414 0.200 1.983 1.976 1.975 1.980 1.975 0.004 0.006 0.007 0.006 0.006 0.226 0.232 0.228 49 11.168 0.317 0.250 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.005 0.004 0.006 0.237 0.228 0.225 50 11.171 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 0.227 0.226 51 11.169 0.320 0.248 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.236 0.228 0.225 52 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 0.227 0.225 53 11.177 0.327 0.246 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.005 0.004 0.006 0.238 0.227 0.227 54 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 0.227 0.226 61 11.156 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.228 0.229 63 11.156 0.311 0.252 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 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 0.227 0.230 67 11.157 0.312 0.251 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 11.156 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.228 0.229 71 11.157 0.312 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 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 0.243 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 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.219 78 11.193 0.339 0.235 1.981 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 11.210 0.481 0.191 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 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 93 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.790 1.888 -0.049 1.694 1.871 1.658 -0.084 -0.143 -0.077 0.007 0.006 0.006 0.007 0.005 8 6.782 1.886 -0.047 1.699 1.859 1.651 -0.082 -0.139 -0.077 0.007 0.006 0.007 0.007 0.005 9 6.734 1.853 -0.034 1.737 1.718 1.708 -0.086 -0.092 -0.097 0.005 0.003 0.006 0.005 0.007 10 6.771 1.892 -0.049 1.696 1.848 1.648 -0.081 -0.137 -0.079 0.007 0.006 0.007 0.007 0.005 11 6.789 1.886 -0.048 1.692 1.874 1.657 -0.083 -0.143 -0.077 0.007 0.006 0.006 0.007 0.005 12 6.782 1.886 -0.048 1.699 1.858 1.652 -0.082 -0.138 -0.077 0.007 0.006 0.007 0.007 0.005 14 6.815 1.872 -0.051 1.700 1.774 1.791 -0.088 -0.108 -0.112 0.009 0.007 0.005 0.009 0.007 16 6.814 1.870 -0.050 1.721 1.764 1.782 -0.094 -0.105 -0.109 0.008 0.007 0.005 0.008 0.007 18 6.822 1.869 -0.050 1.733 1.750 1.795 -0.095 -0.103 -0.113 0.009 0.007 0.005 0.008 0.007 20 6.809 1.871 -0.050 1.728 1.769 1.762 -0.094 -0.106 -0.105 0.008 0.007 0.005 0.008 0.007 22 6.806 1.870 -0.049 1.698 1.771 1.785 -0.089 -0.107 -0.109 0.009 0.007 0.005 0.008 0.007 24 6.808 1.871 -0.050 1.726 1.768 1.763 -0.094 -0.106 -0.106 0.008 0.007 0.005 0.008 0.007 31 6.803 1.862 -0.044 1.765 1.744 1.751 -0.103 -0.105 -0.101 0.007 0.006 0.006 0.008 0.006 32 6.789 1.864 -0.042 1.753 1.736 1.750 -0.101 -0.104 -0.099 0.007 0.006 0.006 0.008 0.005 33 6.801 1.862 -0.043 1.763 1.745 1.749 -0.103 -0.106 -0.100 0.007 0.006 0.006 0.008 0.005 34 6.788 1.865 -0.042 1.770 1.712 1.756 -0.104 -0.100 -0.100 0.007 0.006 0.006 0.008 0.005 35 6.804 1.862 -0.044 1.765 1.745 1.751 -0.103 -0.106 -0.100 0.007 0.006 0.006 0.008 0.006 36 6.788 1.865 -0.043 1.771 1.712 1.756 -0.104 -0.100 -0.100 0.007 0.006 0.006 0.008 0.005 38 6.836 1.859 -0.046 1.764 1.770 1.773 -0.104 -0.108 -0.109 0.008 0.007 0.006 0.009 0.006 40 6.827 1.859 -0.045 1.761 1.763 1.770 -0.103 -0.107 -0.107 0.008 0.007 0.006 0.008 0.006 42 6.833 1.859 -0.045 1.762 1.770 1.771 -0.103 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 44 6.830 1.859 -0.046 1.763 1.765 1.771 -0.104 -0.107 -0.107 0.008 0.007 0.006 0.008 0.006 46 6.824 1.859 -0.045 1.745 1.774 1.774 -0.100 -0.110 -0.108 0.008 0.007 0.006 0.008 0.006 48 6.827 1.859 -0.045 1.761 1.763 1.770 -0.103 -0.107 -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 6.829 1.858 -0.045 1.768 1.750 1.781 -0.105 -0.105 -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 6.826 1.858 -0.044 1.767 1.751 1.778 -0.105 -0.106 -0.107 0.008 0.006 0.006 0.008 0.006 59 6.832 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 60 6.829 1.858 -0.045 1.769 1.750 1.781 -0.105 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 62 6.841 1.859 -0.048 1.767 1.778 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.842 1.859 -0.048 1.766 1.780 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.844 1.859 -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 6.842 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 70 6.841 1.859 -0.048 1.766 1.778 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.842 1.859 -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 1.719 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 1.721 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 -0.084 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 92 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 97 2.573 1.718 0.008 0.107 0.311 0.182 0.013 0.026 0.034 0.016 0.036 0.049 0.052 0.019 mulliken: Qtot = 867.000 cgvc: Finished line minimization 8. Mean atomic displacement = 0.0366 * Maximum dynamic memory allocated = 888 MB siesta: ============================== Begin CG move = 28 ============================== outcoor: Atomic coordinates (fractional): 1.00551090 0.66068881 0.37392698 1 1 Zn 0.50476390 0.66136852 0.37572659 1 2 Zn 1.01442733 0.32764180 0.37453111 1 3 Zn 0.48691013 0.32778178 0.35808541 1 4 Zn 1.00533678 0.99450191 0.37387843 1 5 Zn 0.50406564 0.99348783 0.37585359 1 6 Zn 0.68270114 0.65924430 0.38877230 2 7 O 0.18302760 0.66079409 0.38594315 2 8 O 0.65577365 0.32764964 0.39399038 2 9 O 0.19361070 0.32753242 0.38587354 2 10 O 0.68262552 0.99640185 0.38839603 2 11 O 0.18292308 0.99440557 0.38602609 2 12 O 0.23635631 0.15866237 0.35292655 1 13 Zn 0.42680378 0.14697985 0.34478287 2 14 O 0.73608235 0.82766156 0.35679105 1 15 Zn 0.92782966 0.82730442 0.34917763 2 16 O 0.23630988 0.82788479 0.35546566 1 17 Zn 0.43141611 0.82782857 0.35064948 2 18 O 0.73607818 0.49568907 0.35563384 1 19 Zn 0.92735105 0.49001279 0.35031180 2 20 O 0.23646201 0.49625686 0.35295350 1 21 Zn 0.42699618 0.50685083 0.34486263 2 22 O 0.73582248 0.15962360 0.35573442 1 23 Zn 0.92768873 0.16485076 0.35043287 2 24 O 0.49479248 0.15335556 0.27985599 1 25 Zn 0.99511547 0.82838304 0.28301762 1 26 Zn 0.49435460 0.82781748 0.28575111 1 27 Zn 0.99485944 0.49470331 0.28302128 1 28 Zn 0.49438465 0.49718372 0.27982493 1 29 Zn 0.99494784 0.16191123 0.28305951 1 30 Zn 0.18501423 0.16174798 0.28659152 2 31 O 0.68766330 0.82854786 0.28852912 2 32 O 0.18633326 0.82838298 0.28760871 2 33 O 0.68590653 0.49297927 0.28993029 2 34 O 0.18493589 0.49465088 0.28661096 2 35 O 0.68599668 0.16317567 0.28985581 2 36 O 0.24052674 0.99417773 0.25206454 1 37 Zn 0.43260177 0.98904889 0.25108327 2 38 O 0.74142343 0.66185209 0.25237771 1 39 Zn 0.93306015 0.66086497 0.25194663 2 40 O 0.24066964 0.66213615 0.25213891 1 41 Zn 0.43313912 0.66450093 0.25141951 2 42 O 0.74190783 0.32826717 0.25258567 1 43 Zn 0.93300366 0.32820634 0.25189261 2 44 O 0.24079714 0.32816059 0.25201311 1 45 Zn 0.43333131 0.32595756 0.25202673 2 46 O 0.74155457 0.99472423 0.25229145 1 47 Zn 0.93312879 0.99559955 0.25195241 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 0.56620125 0.33713970 0.44526800 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 2.1447 D Electric field for dipole correction = -0.000000 -0.000000 -0.001034 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.1071 -92229.9455 -92229.9538 0.0609 -3.4291 Dipole moment in unit cell = -0.0000 -0.0000 -5.5542 D Electric field for dipole correction = 0.000000 0.000000 0.002677 Ry/Bohr/e siesta: 2 -92231.4612 -92229.7318 -92229.7401 0.1009 -4.0854 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: 3 -92230.0630 -92229.9683 -92229.9769 0.0353 -3.4584 Dipole moment in unit cell = 0.0000 0.0000 0.7782 D Electric field for dipole correction = -0.000000 -0.000000 -0.000375 Ry/Bohr/e siesta: 4 -92230.0598 -92229.9682 -92229.9766 0.0348 -3.4550 Dipole moment in unit cell = 0.0000 0.0000 0.4435 D Electric field for dipole correction = -0.000000 -0.000000 -0.000214 Ry/Bohr/e siesta: 5 -92230.0585 -92229.9798 -92229.9882 0.0283 -3.5025 Dipole moment in unit cell = 0.0000 0.0000 1.1822 D Electric field for dipole correction = -0.000000 -0.000000 -0.000570 Ry/Bohr/e siesta: 6 -92230.0497 -92229.9883 -92229.9967 0.0168 -3.5309 Dipole moment in unit cell = 0.0000 0.0000 1.3187 D Electric field for dipole correction = -0.000000 -0.000000 -0.000636 Ry/Bohr/e siesta: 7 -92230.0490 -92229.9910 -92229.9992 0.0168 -3.5303 Dipole moment in unit cell = 0.0000 0.0000 0.9815 D Electric field for dipole correction = -0.000000 -0.000000 -0.000473 Ry/Bohr/e siesta: 8 -92230.0393 -92230.0057 -92230.0139 0.0077 -3.4865 Dipole moment in unit cell = 0.0000 0.0000 0.9845 D Electric field for dipole correction = -0.000000 -0.000000 -0.000475 Ry/Bohr/e siesta: 9 -92230.0386 -92230.0073 -92230.0156 0.0069 -3.4838 Dipole moment in unit cell = 0.0000 0.0000 1.1309 D Electric field for dipole correction = -0.000000 -0.000000 -0.000545 Ry/Bohr/e siesta: 10 -92230.0352 -92230.0198 -92230.0282 0.0030 -3.4802 Dipole moment in unit cell = 0.0000 0.0000 1.1097 D Electric field for dipole correction = -0.000000 -0.000000 -0.000535 Ry/Bohr/e siesta: 11 -92230.0351 -92230.0214 -92230.0298 0.0023 -3.4798 Dipole moment in unit cell = 0.0000 0.0000 1.1133 D Electric field for dipole correction = -0.000000 -0.000000 -0.000537 Ry/Bohr/e siesta: 12 -92230.0350 -92230.0267 -92230.0350 0.0009 -3.4811 Dipole moment in unit cell = 0.0000 0.0000 1.0992 D Electric field for dipole correction = -0.000000 -0.000000 -0.000530 Ry/Bohr/e siesta: 13 -92230.0350 -92230.0280 -92230.0363 0.0006 -3.4810 Dipole moment in unit cell = 0.0000 0.0000 1.1075 D Electric field for dipole correction = -0.000000 -0.000000 -0.000534 Ry/Bohr/e siesta: 14 -92230.0349 -92230.0304 -92230.0387 0.0003 -3.4816 Dipole moment in unit cell = 0.0000 0.0000 1.1095 D Electric field for dipole correction = -0.000000 -0.000000 -0.000535 Ry/Bohr/e siesta: E_KS(eV) = -92230.0318 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.107383 -4.402406 -0.874808 ---------------------------------------- Max 1.385086 Res 0.366109 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.472056 constrained Stress-tensor-Voigt (kbar): -28.03 -34.86 -16.38 -0.00 -0.48 -0.16 (Free)E + p*V (eV/cell) -92179.8964 Target enthalpy (eV/cell) -92230.0401 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 0.462 0.216 1.979 1.982 1.971 1.979 1.970 0.007 0.003 0.002 0.003 0.008 0.233 0.181 0.226 2 11.208 0.441 0.228 1.979 1.978 1.974 1.975 1.971 0.007 0.004 0.003 0.003 0.008 0.235 0.185 0.219 3 11.238 0.477 0.213 1.978 1.982 1.971 1.977 1.970 0.007 0.003 0.002 0.003 0.008 0.235 0.182 0.229 4 11.248 0.337 0.340 1.973 1.977 1.963 1.978 1.966 0.009 0.007 0.002 0.004 0.010 0.250 0.221 0.211 5 11.221 0.461 0.216 1.979 1.982 1.971 1.979 1.970 0.007 0.003 0.002 0.003 0.008 0.233 0.181 0.225 6 11.202 0.437 0.227 1.979 1.979 1.974 1.975 1.971 0.007 0.004 0.002 0.003 0.008 0.234 0.183 0.219 13 11.211 0.351 0.240 1.982 1.973 1.977 1.982 1.972 0.003 0.006 0.007 0.003 0.005 0.244 0.245 0.220 15 11.210 0.381 0.219 1.982 1.975 1.978 1.982 1.972 0.003 0.006 0.007 0.004 0.005 0.234 0.240 0.221 17 11.203 0.361 0.230 1.982 1.974 1.978 1.982 1.972 0.003 0.006 0.007 0.003 0.005 0.240 0.242 0.218 19 11.221 0.411 0.209 1.982 1.976 1.975 1.980 1.973 0.004 0.006 0.007 0.006 0.005 0.217 0.240 0.229 21 11.211 0.351 0.240 1.982 1.974 1.977 1.982 1.972 0.003 0.006 0.007 0.003 0.005 0.244 0.245 0.220 23 11.220 0.411 0.209 1.981 1.976 1.975 1.980 1.973 0.004 0.006 0.007 0.006 0.005 0.217 0.240 0.228 25 11.200 0.330 0.259 1.978 1.974 1.978 1.980 1.973 0.005 0.004 0.005 0.004 0.007 0.245 0.226 0.231 26 11.202 0.372 0.225 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 11.194 0.366 0.227 1.981 1.974 1.977 1.979 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.226 0.230 28 11.200 0.370 0.227 1.980 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.236 0.224 0.230 29 11.202 0.334 0.258 1.978 1.974 1.977 1.980 1.973 0.005 0.004 0.005 0.004 0.007 0.246 0.225 0.231 30 11.201 0.371 0.227 1.980 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.236 0.224 0.230 37 11.194 0.379 0.215 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.230 0.230 0.224 39 11.216 0.416 0.198 1.983 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.006 0.006 0.226 0.231 0.227 41 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 0.229 0.230 0.225 43 11.218 0.416 0.198 1.983 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.005 0.227 0.232 0.228 45 11.202 0.388 0.212 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.233 0.225 47 11.216 0.413 0.200 1.983 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.006 0.006 0.226 0.231 0.228 49 11.168 0.318 0.250 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.237 0.228 0.225 50 11.172 0.328 0.244 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.226 51 11.169 0.322 0.247 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.236 0.228 0.225 52 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 53 11.177 0.328 0.246 1.980 1.975 1.977 1.980 1.974 0.004 0.005 0.005 0.004 0.006 0.238 0.227 0.227 54 11.172 0.328 0.244 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.226 61 11.156 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.228 0.229 63 11.155 0.311 0.251 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 11.154 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 67 11.157 0.312 0.251 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 11.156 0.310 0.252 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.228 0.229 71 11.156 0.311 0.251 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 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 0.243 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 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.219 78 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 85 11.210 0.480 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 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 93 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.789 1.887 -0.049 1.695 1.874 1.655 -0.084 -0.143 -0.077 0.007 0.006 0.006 0.006 0.005 8 6.790 1.881 -0.047 1.703 1.868 1.652 -0.084 -0.140 -0.076 0.007 0.006 0.006 0.007 0.006 9 6.760 1.854 -0.037 1.744 1.745 1.715 -0.089 -0.102 -0.098 0.005 0.004 0.007 0.005 0.007 10 6.780 1.888 -0.048 1.700 1.858 1.649 -0.082 -0.138 -0.079 0.008 0.006 0.006 0.007 0.005 11 6.791 1.884 -0.048 1.693 1.879 1.657 -0.084 -0.144 -0.078 0.007 0.006 0.006 0.006 0.005 12 6.791 1.881 -0.047 1.704 1.868 1.653 -0.084 -0.140 -0.076 0.007 0.006 0.006 0.007 0.006 14 6.817 1.871 -0.051 1.701 1.774 1.795 -0.090 -0.108 -0.112 0.009 0.007 0.005 0.009 0.007 16 6.809 1.871 -0.049 1.722 1.753 1.783 -0.095 -0.104 -0.108 0.008 0.006 0.005 0.008 0.007 18 6.821 1.870 -0.050 1.736 1.742 1.798 -0.095 -0.102 -0.114 0.009 0.007 0.005 0.008 0.007 20 6.799 1.871 -0.048 1.730 1.757 1.756 -0.095 -0.104 -0.103 0.008 0.006 0.005 0.008 0.007 22 6.817 1.871 -0.051 1.698 1.775 1.795 -0.089 -0.109 -0.112 0.009 0.007 0.005 0.009 0.007 24 6.799 1.871 -0.048 1.729 1.758 1.758 -0.094 -0.104 -0.103 0.008 0.006 0.005 0.008 0.007 31 6.809 1.863 -0.045 1.766 1.749 1.754 -0.104 -0.107 -0.101 0.008 0.006 0.006 0.008 0.006 32 6.791 1.864 -0.042 1.751 1.736 1.754 -0.100 -0.104 -0.100 0.007 0.006 0.006 0.008 0.005 33 6.802 1.863 -0.043 1.760 1.747 1.751 -0.102 -0.106 -0.100 0.007 0.006 0.006 0.008 0.005 34 6.789 1.864 -0.042 1.769 1.712 1.759 -0.104 -0.100 -0.101 0.007 0.006 0.006 0.008 0.005 35 6.809 1.863 -0.045 1.766 1.749 1.754 -0.104 -0.106 -0.101 0.008 0.006 0.006 0.008 0.006 36 6.789 1.864 -0.042 1.769 1.712 1.758 -0.104 -0.100 -0.101 0.007 0.006 0.006 0.008 0.005 38 6.836 1.860 -0.046 1.762 1.769 1.775 -0.102 -0.107 -0.110 0.008 0.007 0.006 0.009 0.006 40 6.826 1.859 -0.045 1.760 1.764 1.769 -0.103 -0.107 -0.107 0.008 0.007 0.006 0.008 0.006 42 6.830 1.859 -0.045 1.758 1.768 1.773 -0.102 -0.107 -0.109 0.008 0.007 0.006 0.008 0.006 44 6.828 1.859 -0.045 1.762 1.765 1.769 -0.104 -0.107 -0.107 0.008 0.007 0.006 0.008 0.006 46 6.821 1.859 -0.045 1.744 1.771 1.773 -0.099 -0.110 -0.108 0.008 0.007 0.006 0.008 0.006 48 6.826 1.859 -0.045 1.760 1.764 1.770 -0.103 -0.107 -0.107 0.008 0.007 0.006 0.008 0.006 55 6.832 1.857 -0.045 1.768 1.756 1.779 -0.106 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 56 6.828 1.858 -0.045 1.768 1.750 1.781 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 57 6.832 1.857 -0.045 1.768 1.756 1.779 -0.105 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 58 6.827 1.858 -0.045 1.768 1.750 1.778 -0.105 -0.106 -0.107 0.008 0.006 0.006 0.008 0.006 59 6.832 1.858 -0.045 1.769 1.756 1.779 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 60 6.829 1.858 -0.045 1.768 1.749 1.781 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 62 6.842 1.859 -0.048 1.767 1.778 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 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.844 1.859 -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 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.841 1.859 -0.048 1.767 1.778 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.842 1.859 -0.048 1.767 1.780 1.772 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.870 -0.051 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 1.721 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 -0.084 -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 -0.038 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 2.558 1.697 0.009 0.111 0.324 0.176 0.015 0.023 0.031 0.015 0.039 0.049 0.053 0.017 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 891 MB siesta: ============================== Begin CG move = 29 ============================== outcoor: Atomic coordinates (fractional): 1.00551575 0.66065286 0.37382080 1 1 Zn 0.50477766 0.66136019 0.37566787 1 2 Zn 1.01432028 0.32761656 0.37442085 1 3 Zn 0.48702103 0.32763632 0.35807210 1 4 Zn 1.00535190 0.99447655 0.37377412 1 5 Zn 0.50411686 0.99349689 0.37578949 1 6 Zn 0.68267520 0.65918964 0.38876850 2 7 O 0.18311693 0.66075202 0.38597256 2 8 O 0.65586499 0.32762627 0.39403143 2 9 O 0.19352859 0.32749842 0.38592856 2 10 O 0.68261980 0.99634859 0.38839500 2 11 O 0.18299886 0.99435096 0.38605577 2 12 O 0.23619435 0.15861511 0.35294977 1 13 Zn 0.42667863 0.14709080 0.34475990 2 14 O 0.73603321 0.82763194 0.35678577 1 15 Zn 0.92775595 0.82723273 0.34917343 2 16 O 0.23633872 0.82783304 0.35543391 1 17 Zn 0.43135833 0.82771469 0.35064820 2 18 O 0.73606499 0.49574535 0.35564004 1 19 Zn 0.92733825 0.48997151 0.35030861 2 20 O 0.23630068 0.49622983 0.35297544 1 21 Zn 0.42680823 0.50677044 0.34483253 2 22 O 0.73579530 0.15957824 0.35573229 1 23 Zn 0.92767674 0.16477061 0.35042735 2 24 O 0.49484859 0.15340341 0.27985701 1 25 Zn 0.99509999 0.82833609 0.28305404 1 26 Zn 0.49441105 0.82779592 0.28574201 1 27 Zn 0.99481135 0.49465653 0.28305013 1 28 Zn 0.49445317 0.49720942 0.27981947 1 29 Zn 0.99489219 0.16186161 0.28308623 1 30 Zn 0.18504698 0.16168332 0.28659541 2 31 O 0.68763905 0.82848539 0.28850494 2 32 O 0.18636094 0.82832867 0.28760336 2 33 O 0.68592424 0.49290357 0.28990361 2 34 O 0.18497313 0.49460414 0.28661636 2 35 O 0.68603153 0.16314090 0.28983872 2 36 O 0.24063791 0.99412927 0.25205394 1 37 Zn 0.43261004 0.98898968 0.25107851 2 38 O 0.74153283 0.66178645 0.25235068 1 39 Zn 0.93312739 0.66081758 0.25195717 2 40 O 0.24076307 0.66208623 0.25212395 1 41 Zn 0.43312494 0.66457633 0.25141388 2 42 O 0.74201309 0.32821667 0.25258156 1 43 Zn 0.93308859 0.32815536 0.25190379 2 44 O 0.24088155 0.32812230 0.25199795 1 45 Zn 0.43339466 0.32599025 0.25202619 2 46 O 0.74165496 0.99471541 0.25227006 1 47 Zn 0.93318805 0.99554490 0.25196103 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 0.56561609 0.33712315 0.44526547 3 97 Al superc: Internal auxiliary supercell: 3 x 3 x 1 = 9 superc: Number of atoms, orbitals, and projectors: 873 12213 13968 outcell: Unit cell vectors (Ang): 10.400000 0.000000 0.000000 -0.000000 9.744000 0.000000 -0.000000 -0.000000 30.000000 outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 3040.1280 New_DM. Step: 30 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 0.0000 1.0483 D Electric field for dipole correction = -0.000000 -0.000000 -0.000505 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.0361 -92230.0344 -92230.0427 0.0143 -3.4860 Dipole moment in unit cell = 0.0000 0.0000 1.3833 D Electric field for dipole correction = -0.000000 -0.000000 -0.000667 Ry/Bohr/e siesta: 2 -92230.0378 -92230.0339 -92230.0422 0.0059 -3.4757 Dipole moment in unit cell = 0.0000 0.0000 1.1211 D Electric field for dipole correction = -0.000000 -0.000000 -0.000540 Ry/Bohr/e siesta: 3 -92230.0357 -92230.0345 -92230.0428 0.0109 -3.4833 Dipole moment in unit cell = 0.0000 0.0000 1.1070 D Electric field for dipole correction = -0.000000 -0.000000 -0.000534 Ry/Bohr/e siesta: 4 -92230.0357 -92230.0349 -92230.0432 0.0068 -3.4800 Dipole moment in unit cell = 0.0000 0.0000 1.1074 D Electric field for dipole correction = -0.000000 -0.000000 -0.000534 Ry/Bohr/e siesta: 5 -92230.0356 -92230.0350 -92230.0433 0.0049 -3.4786 Dipole moment in unit cell = 0.0000 0.0000 1.1075 D Electric field for dipole correction = -0.000000 -0.000000 -0.000534 Ry/Bohr/e siesta: 6 -92230.0357 -92230.0354 -92230.0438 0.0012 -3.4816 Dipole moment in unit cell = 0.0000 0.0000 1.1064 D Electric field for dipole correction = -0.000000 -0.000000 -0.000533 Ry/Bohr/e siesta: 7 -92230.0357 -92230.0355 -92230.0438 0.0011 -3.4817 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: 8 -92230.0357 -92230.0356 -92230.0439 0.0002 -3.4819 Dipole moment in unit cell = 0.0000 0.0000 1.0983 D Electric field for dipole correction = -0.000000 -0.000000 -0.000529 Ry/Bohr/e siesta: E_KS(eV) = -92230.0357 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.200836 -4.338351 -0.882814 ---------------------------------------- Max 1.385209 Res 0.364555 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.474383 constrained Stress-tensor-Voigt (kbar): -27.99 -34.89 -16.38 0.00 -0.49 -0.18 (Free)E + p*V (eV/cell) -92179.9163 Target enthalpy (eV/cell) -92230.0440 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 0.462 0.216 1.979 1.982 1.971 1.979 1.970 0.007 0.003 0.002 0.003 0.008 0.233 0.181 0.226 2 11.208 0.440 0.228 1.979 1.978 1.974 1.975 1.971 0.007 0.004 0.003 0.003 0.008 0.236 0.185 0.219 3 11.238 0.477 0.214 1.978 1.982 1.971 1.977 1.970 0.007 0.003 0.002 0.003 0.008 0.235 0.182 0.229 4 11.248 0.336 0.340 1.973 1.977 1.963 1.978 1.966 0.009 0.007 0.002 0.004 0.010 0.251 0.221 0.211 5 11.221 0.461 0.216 1.979 1.982 1.971 1.979 1.970 0.007 0.003 0.002 0.003 0.008 0.233 0.181 0.226 6 11.203 0.437 0.227 1.979 1.979 1.974 1.975 1.971 0.007 0.004 0.002 0.003 0.008 0.234 0.183 0.219 13 11.211 0.351 0.240 1.982 1.973 1.977 1.982 1.972 0.003 0.006 0.007 0.003 0.005 0.244 0.245 0.220 15 11.210 0.381 0.219 1.982 1.975 1.978 1.982 1.972 0.003 0.006 0.007 0.004 0.005 0.234 0.240 0.221 17 11.203 0.361 0.231 1.982 1.974 1.978 1.982 1.972 0.003 0.006 0.007 0.003 0.005 0.240 0.242 0.218 19 11.222 0.412 0.209 1.982 1.976 1.975 1.980 1.973 0.004 0.006 0.007 0.006 0.005 0.217 0.240 0.229 21 11.211 0.351 0.240 1.982 1.973 1.977 1.982 1.972 0.002 0.006 0.007 0.003 0.005 0.245 0.245 0.220 23 11.220 0.411 0.209 1.981 1.976 1.975 1.980 1.973 0.004 0.006 0.007 0.006 0.005 0.217 0.240 0.228 25 11.200 0.331 0.259 1.978 1.974 1.978 1.980 1.973 0.005 0.004 0.005 0.004 0.007 0.245 0.226 0.231 26 11.202 0.372 0.225 1.980 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.235 0.226 0.231 27 11.193 0.365 0.228 1.981 1.974 1.977 1.979 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.226 0.230 28 11.200 0.370 0.227 1.980 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.236 0.224 0.230 29 11.202 0.334 0.258 1.978 1.974 1.977 1.980 1.973 0.005 0.004 0.005 0.004 0.007 0.246 0.225 0.231 30 11.201 0.370 0.227 1.980 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.236 0.224 0.230 37 11.194 0.379 0.215 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.230 0.230 0.224 39 11.216 0.416 0.198 1.983 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.006 0.006 0.226 0.231 0.227 41 11.196 0.383 0.213 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.229 0.230 0.225 43 11.218 0.416 0.198 1.983 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.005 0.227 0.232 0.228 45 11.202 0.388 0.212 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.233 0.225 47 11.216 0.413 0.200 1.983 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.006 0.006 0.226 0.231 0.228 49 11.168 0.318 0.250 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.237 0.228 0.225 50 11.172 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 0.226 51 11.169 0.322 0.247 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.236 0.228 0.225 52 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 53 11.177 0.328 0.246 1.980 1.975 1.977 1.980 1.974 0.004 0.005 0.005 0.004 0.006 0.238 0.227 0.227 54 11.172 0.328 0.244 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.226 61 11.156 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.228 0.229 63 11.155 0.311 0.251 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 11.154 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 67 11.157 0.312 0.251 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 11.156 0.310 0.252 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.228 0.229 71 11.156 0.311 0.251 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 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 0.243 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 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.219 78 11.193 0.339 0.235 1.981 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 0.480 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 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 93 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.789 1.887 -0.049 1.695 1.874 1.655 -0.084 -0.143 -0.077 0.007 0.006 0.006 0.006 0.005 8 6.790 1.881 -0.047 1.703 1.868 1.652 -0.084 -0.140 -0.076 0.007 0.006 0.006 0.007 0.006 9 6.758 1.854 -0.037 1.744 1.743 1.715 -0.088 -0.101 -0.098 0.005 0.004 0.007 0.005 0.007 10 6.779 1.888 -0.048 1.700 1.858 1.649 -0.082 -0.138 -0.079 0.008 0.006 0.006 0.007 0.005 11 6.791 1.884 -0.048 1.693 1.879 1.657 -0.084 -0.144 -0.077 0.007 0.006 0.006 0.006 0.005 12 6.790 1.881 -0.047 1.703 1.867 1.653 -0.084 -0.140 -0.076 0.007 0.006 0.006 0.007 0.006 14 6.817 1.871 -0.051 1.701 1.774 1.795 -0.090 -0.108 -0.112 0.009 0.007 0.005 0.009 0.007 16 6.809 1.871 -0.049 1.722 1.754 1.783 -0.095 -0.104 -0.108 0.008 0.006 0.005 0.008 0.007 18 6.821 1.870 -0.050 1.736 1.743 1.798 -0.095 -0.102 -0.114 0.009 0.007 0.005 0.008 0.007 20 6.799 1.871 -0.048 1.730 1.758 1.757 -0.095 -0.104 -0.103 0.008 0.006 0.005 0.008 0.007 22 6.816 1.871 -0.051 1.698 1.775 1.795 -0.089 -0.109 -0.112 0.009 0.007 0.005 0.009 0.007 24 6.799 1.871 -0.048 1.729 1.758 1.758 -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 1.749 1.754 -0.104 -0.106 -0.101 0.008 0.006 0.006 0.008 0.006 32 6.791 1.864 -0.042 1.751 1.736 1.754 -0.100 -0.104 -0.100 0.007 0.006 0.006 0.008 0.005 33 6.802 1.863 -0.043 1.760 1.747 1.751 -0.102 -0.106 -0.100 0.007 0.006 0.006 0.008 0.005 34 6.789 1.864 -0.042 1.769 1.712 1.759 -0.104 -0.100 -0.101 0.007 0.006 0.006 0.008 0.005 35 6.809 1.863 -0.045 1.766 1.749 1.754 -0.104 -0.106 -0.101 0.008 0.006 0.006 0.008 0.006 36 6.789 1.864 -0.042 1.769 1.712 1.758 -0.104 -0.100 -0.101 0.007 0.006 0.006 0.008 0.005 38 6.836 1.860 -0.046 1.762 1.769 1.775 -0.103 -0.107 -0.110 0.008 0.007 0.006 0.009 0.006 40 6.826 1.859 -0.045 1.760 1.764 1.769 -0.103 -0.107 -0.107 0.008 0.007 0.006 0.008 0.006 42 6.830 1.859 -0.045 1.758 1.768 1.773 -0.102 -0.107 -0.109 0.008 0.007 0.006 0.008 0.006 44 6.828 1.859 -0.045 1.762 1.765 1.769 -0.104 -0.107 -0.107 0.008 0.007 0.006 0.008 0.006 46 6.822 1.859 -0.045 1.744 1.772 1.773 -0.099 -0.110 -0.108 0.008 0.007 0.006 0.008 0.006 48 6.826 1.859 -0.045 1.760 1.764 1.770 -0.103 -0.107 -0.107 0.008 0.007 0.006 0.008 0.006 55 6.832 1.857 -0.045 1.768 1.756 1.779 -0.106 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 56 6.828 1.858 -0.045 1.768 1.750 1.781 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 57 6.832 1.857 -0.045 1.768 1.756 1.779 -0.105 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 58 6.827 1.858 -0.045 1.768 1.750 1.778 -0.105 -0.106 -0.107 0.008 0.006 0.006 0.008 0.006 59 6.832 1.858 -0.045 1.769 1.756 1.779 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 60 6.829 1.858 -0.045 1.768 1.749 1.781 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 62 6.842 1.859 -0.048 1.767 1.778 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 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.844 1.859 -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 6.842 1.859 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.841 1.859 -0.048 1.767 1.778 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.842 1.859 -0.048 1.767 1.780 1.772 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.870 -0.051 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 1.721 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 -0.084 -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 -0.038 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 2.559 1.699 0.009 0.110 0.323 0.176 0.014 0.023 0.032 0.015 0.039 0.049 0.053 0.017 mulliken: Qtot = 867.000 cgvc: Finished line minimization 9. Mean atomic displacement = 0.0344 * Maximum dynamic memory allocated = 892 MB siesta: ============================== Begin CG move = 30 ============================== outcoor: Atomic coordinates (fractional): 1.00321836 0.66125227 0.37457441 1 1 Zn 0.50448709 0.66215276 0.37702164 1 2 Zn 1.01597231 0.32815983 0.37529841 1 3 Zn 0.48430584 0.32787069 0.35888486 1 4 Zn 1.00314530 0.99481374 0.37456933 1 5 Zn 0.50489383 0.99351755 0.37740086 1 6 Zn 0.68440723 0.65873376 0.38932131 2 7 O 0.18384030 0.65991243 0.38620175 2 8 O 0.65546347 0.32803999 0.39288937 2 9 O 0.19573857 0.32790132 0.38547682 2 10 O 0.68364636 0.99748024 0.38896166 2 11 O 0.18372323 0.99650277 0.38631944 2 12 O 0.23534768 0.15921658 0.35237572 1 13 Zn 0.42949868 0.14846585 0.34503292 2 14 O 0.73627172 0.82833090 0.35570449 1 15 Zn 0.92920694 0.82832733 0.34918959 2 16 O 0.23617103 0.82835271 0.35531847 1 17 Zn 0.43089832 0.82846360 0.35057997 2 18 O 0.73618234 0.49535908 0.35548327 1 19 Zn 0.92747987 0.49084902 0.35032297 2 20 O 0.23528909 0.49678783 0.35240649 1 21 Zn 0.43013057 0.50686617 0.34514089 2 22 O 0.73656832 0.16049270 0.35551386 1 23 Zn 0.92742822 0.16539281 0.35042299 2 24 O 0.49522959 0.15339485 0.28011583 1 25 Zn 0.99379452 0.82855265 0.28337447 1 26 Zn 0.49406924 0.82757019 0.28610866 1 27 Zn 0.99334071 0.49498769 0.28352295 1 28 Zn 0.49486992 0.49673473 0.28001823 1 29 Zn 0.99339403 0.16224464 0.28355550 1 30 Zn 0.18501070 0.16233321 0.28659243 2 31 O 0.68687509 0.82897179 0.28890129 2 32 O 0.18605134 0.82881186 0.28777408 2 33 O 0.68520314 0.49348784 0.28973637 2 34 O 0.18495792 0.49511337 0.28659162 2 35 O 0.68514348 0.16401870 0.28962757 2 36 O 0.23835125 0.99457331 0.25209943 1 37 Zn 0.43287239 0.98794329 0.25107662 2 38 O 0.73972247 0.66249633 0.25280678 1 39 Zn 0.93290580 0.66177515 0.25181692 2 40 O 0.23913343 0.66286837 0.25213515 1 41 Zn 0.43391259 0.66484623 0.25147315 2 42 O 0.74048117 0.32866306 0.25240327 1 43 Zn 0.93273452 0.32876464 0.25171000 2 44 O 0.23909237 0.32853246 0.25195303 1 45 Zn 0.43354622 0.32550449 0.25203206 2 46 O 0.74023022 0.99473329 0.25268170 1 47 Zn 0.93309551 0.99594813 0.25183071 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 0.57480441 0.33751101 0.44554349 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 2.8675 D Electric field for dipole correction = -0.000000 -0.000000 -0.001382 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.2839 -92229.7543 -92229.7626 0.0491 -3.5186 Dipole moment in unit cell = -0.0000 -0.0000 -11.8593 D Electric field for dipole correction = 0.000000 0.000000 0.005716 Ry/Bohr/e siesta: 2 -92238.1415 -92229.2230 -92229.2314 0.9236 -3.8679 Dipole moment in unit cell = 0.0000 0.0000 2.2880 D Electric field for dipole correction = -0.000000 -0.000000 -0.001103 Ry/Bohr/e siesta: 3 -92230.2259 -92229.7726 -92229.8367 0.0416 -3.4897 Dipole moment in unit cell = 0.0000 0.0000 0.8871 D Electric field for dipole correction = -0.000000 -0.000000 -0.000428 Ry/Bohr/e siesta: 4 -92230.1761 -92229.8047 -92229.8131 0.0300 -3.4638 Dipole moment in unit cell = 0.0000 0.0000 0.9883 D Electric field for dipole correction = -0.000000 -0.000000 -0.000476 Ry/Bohr/e siesta: 5 -92230.1745 -92229.8050 -92229.8135 0.0300 -3.4636 Dipole moment in unit cell = 0.0000 0.0000 1.6715 D Electric field for dipole correction = -0.000000 -0.000000 -0.000806 Ry/Bohr/e siesta: 6 -92230.1710 -92229.9640 -92229.9725 0.0172 -3.5203 Dipole moment in unit cell = 0.0000 0.0000 1.2343 D Electric field for dipole correction = -0.000000 -0.000000 -0.000595 Ry/Bohr/e siesta: 7 -92230.1685 -92230.0050 -92230.0134 0.0120 -3.5211 Dipole moment in unit cell = 0.0000 0.0000 1.0552 D Electric field for dipole correction = -0.000000 -0.000000 -0.000509 Ry/Bohr/e siesta: 8 -92230.1662 -92230.0382 -92230.0465 0.0113 -3.5101 Dipole moment in unit cell = 0.0000 0.0000 1.1089 D Electric field for dipole correction = -0.000000 -0.000000 -0.000534 Ry/Bohr/e siesta: 9 -92230.1611 -92230.1162 -92230.1245 0.0053 -3.4779 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: 10 -92230.1598 -92230.1225 -92230.1309 0.0037 -3.4773 Dipole moment in unit cell = 0.0000 0.0000 1.1704 D Electric field for dipole correction = -0.000000 -0.000000 -0.000564 Ry/Bohr/e siesta: 11 -92230.1586 -92230.1435 -92230.1519 0.0015 -3.4826 Dipole moment in unit cell = 0.0000 0.0000 1.1716 D Electric field for dipole correction = -0.000000 -0.000000 -0.000565 Ry/Bohr/e siesta: 12 -92230.1585 -92230.1494 -92230.1578 0.0009 -3.4838 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: 13 -92230.1585 -92230.1501 -92230.1585 0.0007 -3.4834 Dipole moment in unit cell = 0.0000 0.0000 1.1511 D Electric field for dipole correction = -0.000000 -0.000000 -0.000555 Ry/Bohr/e siesta: 14 -92230.1584 -92230.1538 -92230.1622 0.0003 -3.4837 Dipole moment in unit cell = 0.0000 0.0000 1.1432 D Electric field for dipole correction = -0.000000 -0.000000 -0.000551 Ry/Bohr/e siesta: E_KS(eV) = -92230.1545 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.105707 -5.104580 -0.916108 ---------------------------------------- Max 1.386379 Res 0.357338 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.398799 constrained Stress-tensor-Voigt (kbar): -25.36 -34.18 -16.78 -0.15 -0.54 0.28 (Free)E + p*V (eV/cell) -92181.8950 Target enthalpy (eV/cell) -92230.1629 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 0.210 1.979 1.981 1.972 1.980 1.971 0.007 0.004 0.002 0.002 0.008 0.232 0.179 0.226 2 11.217 0.456 0.220 1.979 1.978 1.975 1.976 1.971 0.007 0.004 0.003 0.003 0.008 0.235 0.183 0.219 3 11.247 0.491 0.209 1.978 1.982 1.972 1.978 1.970 0.007 0.003 0.002 0.003 0.008 0.234 0.180 0.229 4 11.234 0.335 0.338 1.974 1.976 1.962 1.979 1.964 0.009 0.007 0.002 0.003 0.010 0.246 0.217 0.211 5 11.225 0.470 0.211 1.979 1.981 1.972 1.980 1.971 0.007 0.004 0.002 0.002 0.008 0.232 0.179 0.226 6 11.210 0.451 0.221 1.980 1.979 1.975 1.976 1.971 0.007 0.004 0.003 0.003 0.008 0.234 0.182 0.219 13 11.212 0.350 0.242 1.982 1.973 1.977 1.982 1.972 0.002 0.006 0.007 0.003 0.005 0.245 0.245 0.221 15 11.218 0.390 0.215 1.983 1.975 1.977 1.982 1.973 0.003 0.006 0.007 0.004 0.005 0.235 0.240 0.222 17 11.208 0.371 0.225 1.982 1.974 1.978 1.982 1.972 0.003 0.006 0.007 0.003 0.005 0.240 0.241 0.218 19 11.219 0.410 0.209 1.982 1.976 1.975 1.980 1.974 0.004 0.006 0.007 0.006 0.005 0.218 0.239 0.228 21 11.214 0.353 0.241 1.982 1.973 1.977 1.982 1.972 0.002 0.006 0.007 0.003 0.005 0.245 0.245 0.220 23 11.218 0.409 0.209 1.982 1.976 1.976 1.980 1.973 0.004 0.006 0.007 0.006 0.005 0.218 0.239 0.227 25 11.198 0.331 0.257 1.979 1.974 1.977 1.980 1.973 0.005 0.004 0.005 0.004 0.007 0.245 0.227 0.230 26 11.203 0.373 0.224 1.980 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.236 0.225 0.230 27 11.188 0.360 0.230 1.981 1.974 1.977 1.979 1.975 0.004 0.005 0.006 0.005 0.006 0.232 0.227 0.227 28 11.204 0.378 0.222 1.980 1.974 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.225 0.229 29 11.200 0.333 0.256 1.979 1.974 1.977 1.980 1.973 0.005 0.004 0.005 0.004 0.007 0.246 0.226 0.230 30 11.204 0.378 0.223 1.980 1.974 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.225 0.229 37 11.195 0.383 0.214 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.229 0.230 0.224 39 11.216 0.417 0.198 1.983 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.226 0.231 0.227 41 11.197 0.388 0.211 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.229 0.230 0.224 43 11.215 0.412 0.200 1.983 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.005 0.226 0.232 0.228 45 11.200 0.388 0.212 1.982 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.229 0.232 0.225 47 11.217 0.415 0.199 1.983 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.226 0.231 0.228 49 11.168 0.318 0.249 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.005 0.004 0.006 0.236 0.229 0.225 50 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 51 11.169 0.322 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 52 11.169 0.326 0.245 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 11.176 0.328 0.245 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.238 0.227 0.227 54 11.170 0.327 0.244 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 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 0.311 0.251 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 11.153 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 67 11.156 0.311 0.251 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 0.309 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 71 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 0.227 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 0.248 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 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 78 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 85 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 87 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.168 0.229 89 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 91 11.210 0.480 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 1.890 -0.049 1.695 1.867 1.651 -0.084 -0.142 -0.077 0.007 0.006 0.006 0.006 0.005 8 6.783 1.883 -0.046 1.700 1.865 1.650 -0.083 -0.139 -0.078 0.007 0.006 0.006 0.006 0.005 9 6.773 1.855 -0.039 1.749 1.761 1.716 -0.091 -0.106 -0.098 0.006 0.004 0.007 0.005 0.007 10 6.780 1.889 -0.049 1.703 1.857 1.646 -0.082 -0.137 -0.079 0.008 0.006 0.006 0.007 0.006 11 6.786 1.887 -0.048 1.697 1.872 1.653 -0.085 -0.143 -0.077 0.007 0.006 0.006 0.006 0.005 12 6.783 1.883 -0.046 1.700 1.864 1.650 -0.083 -0.139 -0.078 0.007 0.006 0.006 0.006 0.005 14 6.816 1.871 -0.051 1.697 1.768 1.803 -0.088 -0.107 -0.114 0.009 0.007 0.005 0.008 0.007 16 6.813 1.872 -0.050 1.725 1.750 1.790 -0.095 -0.103 -0.110 0.008 0.007 0.005 0.008 0.007 18 6.815 1.871 -0.049 1.739 1.734 1.795 -0.097 -0.100 -0.113 0.008 0.006 0.005 0.008 0.007 20 6.798 1.872 -0.049 1.732 1.752 1.759 -0.096 -0.103 -0.104 0.008 0.006 0.005 0.008 0.007 22 6.816 1.871 -0.051 1.694 1.769 1.805 -0.087 -0.107 -0.115 0.009 0.007 0.005 0.008 0.007 24 6.799 1.872 -0.049 1.733 1.753 1.758 -0.096 -0.103 -0.103 0.008 0.006 0.005 0.008 0.007 31 6.811 1.863 -0.045 1.766 1.748 1.758 -0.104 -0.106 -0.103 0.008 0.006 0.006 0.008 0.006 32 6.800 1.864 -0.044 1.757 1.735 1.763 -0.102 -0.104 -0.103 0.007 0.006 0.006 0.008 0.005 33 6.802 1.863 -0.043 1.758 1.745 1.755 -0.102 -0.106 -0.101 0.007 0.006 0.006 0.008 0.005 34 6.795 1.864 -0.043 1.769 1.717 1.763 -0.105 -0.101 -0.102 0.007 0.006 0.006 0.008 0.005 35 6.810 1.863 -0.045 1.766 1.747 1.758 -0.104 -0.106 -0.103 0.008 0.006 0.006 0.008 0.006 36 6.794 1.864 -0.043 1.768 1.718 1.762 -0.105 -0.101 -0.101 0.007 0.006 0.006 0.008 0.005 38 6.830 1.859 -0.045 1.759 1.764 1.774 -0.102 -0.106 -0.110 0.008 0.007 0.006 0.008 0.006 40 6.822 1.859 -0.044 1.758 1.760 1.770 -0.102 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 42 6.826 1.859 -0.044 1.756 1.764 1.773 -0.101 -0.105 -0.109 0.008 0.007 0.006 0.008 0.006 44 6.825 1.859 -0.045 1.761 1.761 1.770 -0.103 -0.106 -0.107 0.008 0.007 0.006 0.008 0.006 46 6.819 1.858 -0.044 1.742 1.769 1.774 -0.099 -0.109 -0.108 0.008 0.007 0.006 0.008 0.006 48 6.823 1.860 -0.044 1.759 1.761 1.770 -0.103 -0.106 -0.107 0.008 0.007 0.006 0.008 0.006 55 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 56 6.828 1.858 -0.045 1.767 1.749 1.782 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 57 6.833 1.858 -0.045 1.769 1.755 1.780 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.829 1.858 -0.045 1.769 1.749 1.780 -0.106 -0.106 -0.107 0.008 0.006 0.006 0.008 0.006 59 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 60 6.828 1.858 -0.045 1.768 1.748 1.781 -0.105 -0.106 -0.107 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 1.767 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.844 1.859 -0.047 1.767 1.784 1.771 -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 1.772 -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 1.778 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 1.814 -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 1.876 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 -0.083 -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 2.551 1.693 0.009 0.111 0.335 0.167 0.015 0.022 0.029 0.013 0.040 0.048 0.054 0.016 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 893 MB siesta: ============================== Begin CG move = 31 ============================== outcoor: Atomic coordinates (fractional): 1.00081419 0.66187954 0.37536305 1 1 Zn 0.50418302 0.66298217 0.37843833 1 2 Zn 1.01770112 0.32872835 0.37621675 1 3 Zn 0.48146444 0.32811595 0.35973540 1 4 Zn 1.00083614 0.99516659 0.37540150 1 5 Zn 0.50570691 0.99353916 0.37908712 1 6 Zn 0.68621978 0.65825670 0.38989981 2 7 O 0.18459729 0.65903381 0.38644159 2 8 O 0.65504329 0.32847294 0.39169423 2 9 O 0.19805127 0.32832294 0.38500408 2 10 O 0.68472063 0.99866450 0.38955466 2 11 O 0.18448127 0.99875460 0.38659537 2 12 O 0.23446166 0.15984601 0.35177498 1 13 Zn 0.43244981 0.14990481 0.34531864 2 14 O 0.73652131 0.82906234 0.35457295 1 15 Zn 0.93072538 0.82947281 0.34920649 2 16 O 0.23599555 0.82889654 0.35519766 1 17 Zn 0.43041693 0.82924733 0.35050858 2 18 O 0.73630515 0.49495486 0.35531921 1 19 Zn 0.92762807 0.49176732 0.35033800 2 20 O 0.23423049 0.49737177 0.35181110 1 21 Zn 0.43360734 0.50696635 0.34546359 2 22 O 0.73737726 0.16144966 0.35528527 1 23 Zn 0.92716814 0.16604394 0.35041843 2 24 O 0.49562830 0.15338590 0.28038667 1 25 Zn 0.99242837 0.82877927 0.28370980 1 26 Zn 0.49371155 0.82733396 0.28649236 1 27 Zn 0.99180172 0.49533424 0.28401773 1 28 Zn 0.49530603 0.49623797 0.28022623 1 29 Zn 0.99182623 0.16264546 0.28404657 1 30 Zn 0.18497274 0.16301331 0.28658930 2 31 O 0.68607562 0.82948080 0.28931606 2 32 O 0.18572734 0.82931751 0.28795274 2 33 O 0.68444852 0.49409927 0.28956135 2 34 O 0.18494201 0.49564626 0.28656573 2 35 O 0.68421415 0.16493731 0.28940661 2 36 O 0.23595831 0.99503798 0.25214704 1 37 Zn 0.43314695 0.98684826 0.25107465 2 38 O 0.73782797 0.66323920 0.25328408 1 39 Zn 0.93267392 0.66277722 0.25167016 2 40 O 0.23742805 0.66368687 0.25214686 1 41 Zn 0.43473685 0.66512867 0.25153519 2 42 O 0.73887805 0.32913021 0.25221669 1 43 Zn 0.93236400 0.32940225 0.25150720 2 44 O 0.23722002 0.32896168 0.25190603 1 45 Zn 0.43370483 0.32499616 0.25203819 2 46 O 0.73873926 0.99475199 0.25311247 1 47 Zn 0.93299866 0.99637010 0.25169434 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 0.58441979 0.33791691 0.44583443 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 3.1897 D Electric field for dipole correction = -0.000000 -0.000000 -0.001537 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.2363 -92229.6735 -92229.6819 0.0489 -3.5638 Dipole moment in unit cell = -0.0000 -0.0000 -13.6883 D Electric field for dipole correction = 0.000000 0.000000 0.006597 Ry/Bohr/e siesta: 2 -92243.6197 -92228.8500 -92228.8585 1.4498 -3.6757 Dipole moment in unit cell = 0.0000 0.0000 2.6962 D Electric field for dipole correction = -0.000000 -0.000000 -0.001300 Ry/Bohr/e siesta: 3 -92230.1770 -92229.6859 -92229.7330 0.0408 -3.5324 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: 4 -92230.0920 -92229.7118 -92229.7203 0.0332 -3.4735 Dipole moment in unit cell = 0.0000 0.0000 1.0376 D Electric field for dipole correction = -0.000000 -0.000000 -0.000500 Ry/Bohr/e siesta: 5 -92230.0887 -92229.7132 -92229.7218 0.0333 -3.4742 Dipole moment in unit cell = 0.0000 0.0000 1.5832 D Electric field for dipole correction = -0.000000 -0.000000 -0.000763 Ry/Bohr/e siesta: 6 -92230.0831 -92229.7922 -92229.8007 0.0244 -3.5020 Dipole moment in unit cell = 0.0000 0.0000 1.2616 D Electric field for dipole correction = -0.000000 -0.000000 -0.000608 Ry/Bohr/e siesta: 7 -92230.0824 -92229.9211 -92229.9295 0.0120 -3.5239 Dipole moment in unit cell = 0.0000 0.0000 1.1091 D Electric field for dipole correction = -0.000000 -0.000000 -0.000535 Ry/Bohr/e siesta: 8 -92230.0781 -92229.9613 -92229.9698 0.0085 -3.5079 Dipole moment in unit cell = 0.0000 0.0000 1.1368 D Electric field for dipole correction = -0.000000 -0.000000 -0.000548 Ry/Bohr/e siesta: 9 -92230.0755 -92230.0322 -92230.0406 0.0044 -3.4842 Dipole moment in unit cell = 0.0000 0.0000 1.1624 D Electric field for dipole correction = -0.000000 -0.000000 -0.000560 Ry/Bohr/e siesta: 10 -92230.0746 -92230.0367 -92230.0452 0.0033 -3.4842 Dipole moment in unit cell = 0.0000 0.0000 1.1863 D Electric field for dipole correction = -0.000000 -0.000000 -0.000572 Ry/Bohr/e siesta: 11 -92230.0734 -92230.0603 -92230.0688 0.0016 -3.4900 Dipole moment in unit cell = 0.0000 0.0000 1.1902 D Electric field for dipole correction = -0.000000 -0.000000 -0.000574 Ry/Bohr/e siesta: 12 -92230.0733 -92230.0648 -92230.0733 0.0010 -3.4912 Dipole moment in unit cell = 0.0000 0.0000 1.1645 D Electric field for dipole correction = -0.000000 -0.000000 -0.000561 Ry/Bohr/e siesta: 13 -92230.0733 -92230.0660 -92230.0744 0.0007 -3.4907 Dipole moment in unit cell = 0.0000 0.0000 1.1608 D Electric field for dipole correction = -0.000000 -0.000000 -0.000559 Ry/Bohr/e siesta: 14 -92230.0732 -92230.0697 -92230.0782 0.0003 -3.4908 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: E_KS(eV) = -92230.0702 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.199987 -5.789419 0.247940 ---------------------------------------- Max 1.387750 Res 0.383952 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.725716 constrained Stress-tensor-Voigt (kbar): -23.04 -33.54 -17.11 -0.31 -0.58 0.61 (Free)E + p*V (eV/cell) -92183.4716 Target enthalpy (eV/cell) -92230.0787 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 0.483 0.204 1.979 1.980 1.973 1.981 1.972 0.007 0.004 0.002 0.002 0.008 0.231 0.176 0.227 2 11.228 0.474 0.211 1.980 1.978 1.976 1.977 1.972 0.007 0.004 0.003 0.004 0.008 0.235 0.181 0.220 3 11.256 0.506 0.204 1.979 1.983 1.973 1.978 1.970 0.007 0.003 0.002 0.003 0.008 0.233 0.178 0.229 4 11.221 0.337 0.335 1.974 1.976 1.961 1.980 1.962 0.009 0.007 0.002 0.003 0.009 0.242 0.213 0.212 5 11.229 0.481 0.206 1.979 1.980 1.973 1.981 1.972 0.007 0.004 0.002 0.002 0.008 0.231 0.176 0.227 6 11.219 0.467 0.213 1.980 1.979 1.975 1.977 1.971 0.007 0.004 0.003 0.004 0.008 0.233 0.181 0.218 13 11.213 0.349 0.243 1.983 1.972 1.976 1.982 1.972 0.002 0.007 0.007 0.003 0.005 0.245 0.245 0.221 15 11.226 0.400 0.211 1.984 1.975 1.977 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.236 0.240 0.222 17 11.213 0.381 0.219 1.982 1.974 1.978 1.983 1.973 0.003 0.006 0.007 0.003 0.006 0.240 0.240 0.218 19 11.217 0.408 0.209 1.982 1.976 1.976 1.979 1.974 0.004 0.006 0.007 0.006 0.005 0.219 0.239 0.226 21 11.216 0.354 0.241 1.983 1.972 1.976 1.982 1.972 0.002 0.007 0.007 0.003 0.005 0.246 0.245 0.220 23 11.215 0.407 0.209 1.982 1.976 1.976 1.980 1.973 0.004 0.006 0.007 0.006 0.005 0.218 0.239 0.226 25 11.196 0.331 0.255 1.979 1.975 1.977 1.980 1.973 0.005 0.004 0.005 0.004 0.006 0.245 0.227 0.229 26 11.204 0.375 0.224 1.981 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.236 0.225 0.230 27 11.182 0.353 0.232 1.981 1.974 1.977 1.978 1.975 0.004 0.005 0.006 0.005 0.006 0.232 0.228 0.224 28 11.208 0.386 0.218 1.981 1.974 1.978 1.980 1.975 0.005 0.005 0.006 0.005 0.007 0.237 0.225 0.228 29 11.198 0.333 0.255 1.979 1.974 1.977 1.980 1.973 0.005 0.004 0.005 0.004 0.007 0.246 0.227 0.230 30 11.208 0.385 0.218 1.981 1.974 1.978 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.237 0.225 0.228 37 11.195 0.386 0.212 1.983 1.974 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.229 0.223 39 11.216 0.418 0.197 1.983 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.225 0.231 0.227 41 11.198 0.391 0.209 1.983 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.229 0.224 43 11.212 0.407 0.202 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.005 0.226 0.232 0.227 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 0.232 0.225 47 11.218 0.417 0.198 1.983 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.225 0.231 0.228 49 11.168 0.319 0.249 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.005 0.004 0.006 0.235 0.230 0.225 50 11.168 0.326 0.244 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.235 0.228 0.224 51 11.169 0.322 0.246 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.005 0.004 0.006 0.235 0.230 0.225 52 11.168 0.324 0.245 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.005 0.004 0.006 0.235 0.228 0.224 53 11.176 0.327 0.245 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.238 0.228 0.226 54 11.169 0.326 0.244 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 61 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 0.229 63 11.155 0.311 0.250 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 65 11.152 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 67 11.155 0.310 0.251 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 0.227 0.229 71 11.154 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 0.227 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 0.248 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 11.209 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 11.210 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 6.772 1.894 -0.049 1.695 1.859 1.646 -0.084 -0.140 -0.078 0.007 0.005 0.006 0.006 0.005 8 6.775 1.885 -0.046 1.696 1.862 1.647 -0.081 -0.138 -0.079 0.007 0.006 0.006 0.006 0.005 9 6.786 1.854 -0.040 1.753 1.776 1.716 -0.093 -0.110 -0.098 0.006 0.004 0.007 0.005 0.007 10 6.781 1.890 -0.050 1.706 1.856 1.643 -0.083 -0.136 -0.079 0.008 0.006 0.007 0.007 0.006 11 6.781 1.889 -0.048 1.700 1.864 1.649 -0.086 -0.141 -0.076 0.007 0.006 0.006 0.006 0.005 12 6.775 1.885 -0.046 1.697 1.861 1.646 -0.082 -0.138 -0.079 0.007 0.006 0.006 0.006 0.005 14 6.815 1.872 -0.051 1.693 1.761 1.811 -0.086 -0.106 -0.116 0.009 0.007 0.006 0.008 0.007 16 6.817 1.873 -0.052 1.727 1.747 1.796 -0.096 -0.103 -0.112 0.008 0.007 0.006 0.008 0.007 18 6.809 1.871 -0.049 1.743 1.725 1.791 -0.098 -0.098 -0.111 0.008 0.006 0.005 0.008 0.007 20 6.797 1.874 -0.049 1.734 1.746 1.761 -0.097 -0.102 -0.104 0.008 0.006 0.005 0.008 0.007 22 6.815 1.872 -0.051 1.690 1.761 1.814 -0.085 -0.106 -0.117 0.009 0.007 0.006 0.008 0.007 24 6.799 1.873 -0.049 1.737 1.749 1.758 -0.098 -0.103 -0.103 0.008 0.006 0.005 0.008 0.007 31 6.814 1.863 -0.046 1.766 1.746 1.763 -0.104 -0.105 -0.104 0.008 0.007 0.006 0.008 0.006 32 6.809 1.865 -0.046 1.762 1.734 1.773 -0.104 -0.104 -0.105 0.008 0.006 0.006 0.008 0.006 33 6.803 1.863 -0.043 1.757 1.743 1.759 -0.101 -0.105 -0.102 0.007 0.006 0.006 0.008 0.005 34 6.800 1.864 -0.044 1.768 1.722 1.766 -0.105 -0.102 -0.102 0.007 0.006 0.006 0.008 0.005 35 6.812 1.863 -0.045 1.766 1.745 1.762 -0.104 -0.105 -0.104 0.008 0.007 0.006 0.008 0.006 36 6.799 1.864 -0.044 1.767 1.723 1.765 -0.105 -0.102 -0.102 0.007 0.006 0.006 0.008 0.006 38 6.824 1.859 -0.044 1.757 1.759 1.774 -0.101 -0.104 -0.110 0.008 0.007 0.006 0.008 0.006 40 6.819 1.860 -0.044 1.757 1.756 1.770 -0.102 -0.104 -0.108 0.008 0.007 0.006 0.008 0.006 42 6.822 1.859 -0.043 1.754 1.759 1.773 -0.100 -0.104 -0.110 0.008 0.007 0.006 0.008 0.006 44 6.822 1.859 -0.044 1.760 1.756 1.770 -0.103 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 46 6.816 1.858 -0.043 1.740 1.766 1.774 -0.098 -0.108 -0.109 0.008 0.007 0.006 0.008 0.006 48 6.820 1.860 -0.044 1.758 1.757 1.770 -0.102 -0.105 -0.108 0.008 0.007 0.006 0.008 0.006 55 6.834 1.858 -0.045 1.770 1.754 1.783 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.827 1.858 -0.044 1.766 1.748 1.782 -0.105 -0.106 -0.107 0.008 0.006 0.006 0.008 0.006 57 6.833 1.858 -0.045 1.770 1.755 1.782 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.831 1.858 -0.045 1.770 1.749 1.782 -0.106 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 59 6.835 1.858 -0.045 1.771 1.755 1.782 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 60 6.827 1.858 -0.044 1.767 1.747 1.782 -0.105 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 62 6.842 1.859 -0.048 1.768 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 6.844 1.859 -0.047 1.768 1.784 1.771 -0.106 -0.112 -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 1.768 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 1.781 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 1.815 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.869 -0.051 1.762 1.720 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 1.815 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 82 6.834 1.870 -0.051 1.764 1.721 1.815 -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 1.815 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 84 6.837 1.870 -0.052 1.765 1.722 1.817 -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 1.875 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 1.690 0.009 0.112 0.347 0.157 0.014 0.021 0.027 0.011 0.041 0.048 0.055 0.014 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 894 MB siesta: ============================== Begin CG move = 32 ============================== outcoor: Atomic coordinates (fractional): 1.00312791 0.66127587 0.37460408 1 1 Zn 0.50447565 0.66218397 0.37707494 1 2 Zn 1.01603735 0.32818122 0.37533296 1 3 Zn 0.48419893 0.32787991 0.35891687 1 4 Zn 1.00305842 0.99482701 0.37460064 1 5 Zn 0.50492442 0.99351836 0.37746431 1 6 Zn 0.68447543 0.65871581 0.38934307 2 7 O 0.18386878 0.65987937 0.38621077 2 8 O 0.65544766 0.32805628 0.39284441 2 9 O 0.19582558 0.32791718 0.38545903 2 10 O 0.68368678 0.99752480 0.38898397 2 11 O 0.18375175 0.99658749 0.38632983 2 12 O 0.23531434 0.15924027 0.35235311 1 13 Zn 0.42960972 0.14851999 0.34504367 2 14 O 0.73628111 0.82835842 0.35566192 1 15 Zn 0.92926408 0.82837043 0.34919022 2 16 O 0.23616443 0.82837317 0.35531392 1 17 Zn 0.43088020 0.82849309 0.35057729 2 18 O 0.73618696 0.49534387 0.35547710 1 19 Zn 0.92748544 0.49088358 0.35032353 2 20 O 0.23524926 0.49680980 0.35238409 1 21 Zn 0.43026139 0.50686994 0.34515303 2 22 O 0.73659875 0.16052870 0.35550526 1 23 Zn 0.92741843 0.16541731 0.35042282 2 24 O 0.49524459 0.15339452 0.28012602 1 25 Zn 0.99374312 0.82856118 0.28338709 1 26 Zn 0.49405578 0.82756130 0.28612310 1 27 Zn 0.99328281 0.49500073 0.28354156 1 28 Zn 0.49488632 0.49671604 0.28002606 1 29 Zn 0.99333504 0.16225972 0.28357398 1 30 Zn 0.18500928 0.16235880 0.28659231 2 31 O 0.68684501 0.82899094 0.28891690 2 32 O 0.18603915 0.82883089 0.28778080 2 33 O 0.68517474 0.49351085 0.28972978 2 34 O 0.18495732 0.49513342 0.28659065 2 35 O 0.68510851 0.16405327 0.28961926 2 36 O 0.23826122 0.99459079 0.25210122 1 37 Zn 0.43288272 0.98790209 0.25107655 2 38 O 0.73965119 0.66252428 0.25282474 1 39 Zn 0.93289708 0.66181285 0.25181140 2 40 O 0.23906927 0.66289917 0.25213559 1 41 Zn 0.43394360 0.66485686 0.25147549 2 42 O 0.74042086 0.32868064 0.25239625 1 43 Zn 0.93272058 0.32878863 0.25170237 2 44 O 0.23902192 0.32854861 0.25195126 1 45 Zn 0.43355219 0.32548536 0.25203229 2 46 O 0.74017412 0.99473399 0.25269790 1 47 Zn 0.93309186 0.99596401 0.25182558 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 0.57516618 0.33752629 0.44555444 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 -0.2494 D Electric field for dipole correction = 0.000000 0.000000 0.000120 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.2672 -92230.4375 -92230.4459 0.0498 -3.5356 Dipole moment in unit cell = 0.0000 0.0000 13.3908 D Electric field for dipole correction = -0.000000 -0.000000 -0.006454 Ry/Bohr/e siesta: 2 -92245.6500 -92229.2839 -92229.2924 1.5666 -2.8994 Dipole moment in unit cell = 0.0000 0.0000 0.0688 D Electric field for dipole correction = -0.000000 -0.000000 -0.000033 Ry/Bohr/e siesta: 3 -92230.2339 -92230.4227 -92230.5982 0.0439 -3.5233 Dipole moment in unit cell = 0.0000 0.0000 1.1078 D Electric field for dipole correction = -0.000000 -0.000000 -0.000534 Ry/Bohr/e siesta: 4 -92230.1770 -92230.3629 -92230.3714 0.0378 -3.5114 Dipole moment in unit cell = 0.0000 0.0000 1.2040 D Electric field for dipole correction = -0.000000 -0.000000 -0.000580 Ry/Bohr/e siesta: 5 -92230.1739 -92230.3516 -92230.3599 0.0364 -3.5098 Dipole moment in unit cell = 0.0000 0.0000 1.2914 D Electric field for dipole correction = -0.000000 -0.000000 -0.000622 Ry/Bohr/e siesta: 6 -92230.1683 -92230.2051 -92230.2135 0.0155 -3.4525 Dipole moment in unit cell = 0.0000 0.0000 0.8830 D Electric field for dipole correction = -0.000000 -0.000000 -0.000426 Ry/Bohr/e siesta: 7 -92230.1734 -92230.2043 -92230.2128 0.0135 -3.4460 Dipole moment in unit cell = 0.0000 0.0000 1.2477 D Electric field for dipole correction = -0.000000 -0.000000 -0.000601 Ry/Bohr/e siesta: 8 -92230.1631 -92230.1531 -92230.1616 0.0120 -3.4698 Dipole moment in unit cell = 0.0000 0.0000 1.1586 D Electric field for dipole correction = -0.000000 -0.000000 -0.000558 Ry/Bohr/e siesta: 9 -92230.1612 -92230.1382 -92230.1466 0.0059 -3.4892 Dipole moment in unit cell = 0.0000 0.0000 1.1004 D Electric field for dipole correction = -0.000000 -0.000000 -0.000530 Ry/Bohr/e siesta: 10 -92230.1589 -92230.1378 -92230.1462 0.0019 -3.4841 Dipole moment in unit cell = 0.0000 0.0000 1.1020 D Electric field for dipole correction = -0.000000 -0.000000 -0.000531 Ry/Bohr/e siesta: 11 -92230.1589 -92230.1378 -92230.1462 0.0017 -3.4842 Dipole moment in unit cell = 0.0000 0.0000 1.1288 D Electric field for dipole correction = -0.000000 -0.000000 -0.000544 Ry/Bohr/e siesta: 12 -92230.1586 -92230.1457 -92230.1541 0.0008 -3.4835 Dipole moment in unit cell = 0.0000 0.0000 1.1297 D Electric field for dipole correction = -0.000000 -0.000000 -0.000544 Ry/Bohr/e siesta: 13 -92230.1587 -92230.1463 -92230.1547 0.0007 -3.4835 Dipole moment in unit cell = 0.0000 0.0000 1.1375 D Electric field for dipole correction = -0.000000 -0.000000 -0.000548 Ry/Bohr/e siesta: 14 -92230.1585 -92230.1527 -92230.1611 0.0003 -3.4828 Dipole moment in unit cell = 0.0000 0.0000 1.1388 D Electric field for dipole correction = -0.000000 -0.000000 -0.000549 Ry/Bohr/e siesta: E_KS(eV) = -92230.1552 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.084167 -5.124902 -0.891902 ---------------------------------------- Max 1.386212 Res 0.357886 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.420102 constrained Stress-tensor-Voigt (kbar): -25.26 -34.16 -16.79 -0.16 -0.54 0.29 (Free)E + p*V (eV/cell) -92181.9547 Target enthalpy (eV/cell) -92230.1636 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 0.210 1.979 1.981 1.972 1.980 1.971 0.007 0.004 0.002 0.002 0.008 0.232 0.178 0.226 2 11.218 0.457 0.219 1.979 1.978 1.975 1.976 1.971 0.007 0.004 0.003 0.003 0.008 0.235 0.183 0.219 3 11.247 0.491 0.208 1.978 1.982 1.972 1.978 1.970 0.007 0.003 0.002 0.003 0.008 0.234 0.180 0.229 4 11.233 0.335 0.338 1.974 1.976 1.962 1.979 1.964 0.009 0.007 0.002 0.003 0.010 0.246 0.217 0.211 5 11.225 0.471 0.211 1.979 1.981 1.972 1.980 1.971 0.007 0.004 0.002 0.002 0.008 0.232 0.179 0.226 6 11.211 0.452 0.220 1.980 1.979 1.975 1.976 1.971 0.007 0.004 0.003 0.003 0.008 0.234 0.182 0.219 13 11.212 0.350 0.242 1.982 1.973 1.977 1.982 1.972 0.002 0.006 0.007 0.003 0.005 0.245 0.245 0.221 15 11.219 0.391 0.215 1.983 1.975 1.977 1.982 1.973 0.003 0.006 0.007 0.004 0.005 0.235 0.240 0.222 17 11.208 0.371 0.225 1.982 1.974 1.978 1.982 1.972 0.003 0.006 0.007 0.003 0.005 0.240 0.241 0.218 19 11.219 0.410 0.209 1.982 1.976 1.975 1.980 1.974 0.004 0.006 0.007 0.006 0.005 0.218 0.239 0.227 21 11.214 0.353 0.241 1.982 1.973 1.977 1.982 1.972 0.002 0.006 0.007 0.003 0.005 0.245 0.245 0.220 23 11.217 0.409 0.209 1.982 1.976 1.976 1.980 1.973 0.004 0.006 0.007 0.006 0.005 0.218 0.239 0.227 25 11.198 0.331 0.257 1.979 1.974 1.977 1.980 1.973 0.005 0.004 0.005 0.004 0.007 0.245 0.227 0.230 26 11.203 0.373 0.224 1.980 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.236 0.225 0.230 27 11.187 0.359 0.230 1.981 1.974 1.977 1.979 1.975 0.004 0.005 0.006 0.005 0.006 0.232 0.227 0.227 28 11.204 0.378 0.222 1.980 1.974 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.225 0.229 29 11.200 0.333 0.256 1.979 1.974 1.977 1.980 1.973 0.005 0.004 0.005 0.004 0.007 0.246 0.226 0.230 30 11.205 0.378 0.222 1.980 1.974 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.225 0.229 37 11.195 0.383 0.214 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.229 0.230 0.224 39 11.216 0.417 0.198 1.983 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.226 0.231 0.227 41 11.197 0.388 0.211 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.229 0.230 0.224 43 11.215 0.411 0.200 1.983 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.005 0.226 0.232 0.228 45 11.200 0.388 0.212 1.982 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.229 0.232 0.225 47 11.217 0.415 0.199 1.983 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.226 0.231 0.228 49 11.168 0.318 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 0.225 50 11.170 0.327 0.244 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 51 11.169 0.322 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 52 11.169 0.326 0.245 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 11.176 0.328 0.245 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.238 0.227 0.227 54 11.170 0.327 0.244 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 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 11.155 0.311 0.251 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 11.153 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 67 11.156 0.311 0.251 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 0.309 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 71 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 0.227 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 0.248 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 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 78 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 85 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 87 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.168 0.229 89 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 91 11.210 0.480 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 1.890 -0.049 1.695 1.867 1.651 -0.084 -0.142 -0.077 0.007 0.006 0.006 0.006 0.005 8 6.783 1.883 -0.046 1.700 1.865 1.650 -0.082 -0.139 -0.078 0.007 0.006 0.006 0.006 0.005 9 6.774 1.855 -0.039 1.749 1.762 1.716 -0.091 -0.107 -0.098 0.006 0.004 0.007 0.005 0.007 10 6.780 1.889 -0.049 1.703 1.857 1.646 -0.082 -0.137 -0.079 0.008 0.006 0.006 0.007 0.006 11 6.786 1.887 -0.048 1.697 1.872 1.653 -0.085 -0.143 -0.077 0.007 0.006 0.006 0.006 0.005 12 6.783 1.883 -0.046 1.700 1.864 1.650 -0.083 -0.139 -0.078 0.007 0.006 0.006 0.006 0.005 14 6.816 1.871 -0.051 1.697 1.768 1.803 -0.088 -0.107 -0.114 0.009 0.007 0.005 0.008 0.007 16 6.813 1.872 -0.050 1.725 1.750 1.790 -0.095 -0.103 -0.110 0.008 0.007 0.005 0.008 0.007 18 6.815 1.871 -0.049 1.740 1.734 1.795 -0.097 -0.100 -0.113 0.008 0.006 0.005 0.008 0.007 20 6.798 1.872 -0.049 1.732 1.752 1.759 -0.096 -0.103 -0.104 0.008 0.006 0.005 0.008 0.007 22 6.816 1.871 -0.051 1.694 1.768 1.805 -0.087 -0.107 -0.115 0.009 0.007 0.005 0.008 0.007 24 6.799 1.872 -0.049 1.733 1.753 1.758 -0.096 -0.103 -0.103 0.008 0.006 0.005 0.008 0.007 31 6.811 1.863 -0.045 1.766 1.748 1.759 -0.104 -0.106 -0.103 0.008 0.006 0.006 0.008 0.006 32 6.800 1.864 -0.044 1.757 1.735 1.764 -0.102 -0.104 -0.103 0.007 0.006 0.006 0.008 0.005 33 6.802 1.863 -0.043 1.758 1.745 1.755 -0.102 -0.106 -0.101 0.007 0.006 0.006 0.008 0.005 34 6.795 1.864 -0.043 1.769 1.717 1.763 -0.105 -0.101 -0.102 0.007 0.006 0.006 0.008 0.005 35 6.810 1.863 -0.045 1.766 1.747 1.758 -0.104 -0.106 -0.103 0.008 0.006 0.006 0.008 0.006 36 6.794 1.864 -0.043 1.768 1.718 1.762 -0.105 -0.101 -0.101 0.007 0.006 0.006 0.008 0.005 38 6.829 1.859 -0.045 1.759 1.764 1.774 -0.102 -0.106 -0.110 0.008 0.007 0.006 0.008 0.006 40 6.822 1.859 -0.044 1.758 1.760 1.770 -0.102 -0.105 -0.108 0.008 0.007 0.006 0.008 0.006 42 6.826 1.859 -0.044 1.756 1.764 1.773 -0.101 -0.105 -0.109 0.008 0.007 0.006 0.008 0.006 44 6.825 1.859 -0.045 1.761 1.761 1.770 -0.103 -0.106 -0.107 0.008 0.007 0.006 0.008 0.006 46 6.818 1.858 -0.044 1.742 1.769 1.773 -0.099 -0.109 -0.108 0.008 0.007 0.006 0.008 0.006 48 6.823 1.859 -0.044 1.759 1.760 1.770 -0.102 -0.106 -0.107 0.008 0.007 0.006 0.008 0.006 55 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 56 6.828 1.858 -0.045 1.767 1.748 1.782 -0.105 -0.106 -0.107 0.008 0.006 0.006 0.008 0.006 57 6.833 1.858 -0.045 1.769 1.755 1.780 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.829 1.858 -0.045 1.769 1.749 1.780 -0.106 -0.106 -0.107 0.008 0.006 0.006 0.008 0.006 59 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 60 6.828 1.858 -0.045 1.767 1.748 1.781 -0.105 -0.105 -0.107 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 1.767 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.844 1.859 -0.047 1.767 1.784 1.771 -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 1.772 -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 1.778 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 1.814 -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 1.876 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 2.551 1.692 0.009 0.111 0.335 0.167 0.014 0.022 0.029 0.013 0.040 0.048 0.054 0.016 mulliken: Qtot = 867.000 cgvc: Finished line minimization 10. Mean atomic displacement = 0.0346 * Maximum dynamic memory allocated = 896 MB siesta: ============================== Begin CG move = 33 ============================== outcoor: Atomic coordinates (fractional): 1.00462672 0.66146667 0.37507594 1 1 Zn 0.50553269 0.66372184 0.37783946 1 2 Zn 1.01484646 0.32856426 0.37595617 1 3 Zn 0.48268061 0.32699281 0.36066750 1 4 Zn 1.00492429 0.99584803 0.37517751 1 5 Zn 0.50446046 0.99387658 0.37798980 1 6 Zn 0.68634664 0.65865714 0.38993502 2 7 O 0.18344157 0.65928235 0.38670348 2 8 O 0.65766559 0.32833092 0.39124038 2 9 O 0.19838820 0.32848845 0.38546353 2 10 O 0.68695231 0.99797474 0.38975272 2 11 O 0.18323663 0.99809162 0.38686250 2 12 O 0.23498672 0.15861536 0.35205231 1 13 Zn 0.43109964 0.14847806 0.34553786 2 14 O 0.73505235 0.82831241 0.35543020 1 15 Zn 0.92952124 0.82876781 0.34923344 2 16 O 0.23525089 0.82852457 0.35525478 1 17 Zn 0.43082503 0.82844729 0.35120642 2 18 O 0.73535851 0.49632925 0.35537692 1 19 Zn 0.92827508 0.49046058 0.35060996 2 20 O 0.23504801 0.49831921 0.35203763 1 21 Zn 0.43117169 0.50830023 0.34544046 2 22 O 0.73557654 0.16066893 0.35528231 1 23 Zn 0.92813010 0.16700836 0.35066761 2 24 O 0.49450855 0.15285444 0.28020583 1 25 Zn 0.99344974 0.82858960 0.28383138 1 26 Zn 0.49353345 0.82711333 0.28639664 1 27 Zn 0.99188932 0.49514650 0.28403876 1 28 Zn 0.49464976 0.49652752 0.28000184 1 29 Zn 0.99186838 0.16237055 0.28407658 1 30 Zn 0.18411002 0.16265757 0.28650141 2 31 O 0.68578470 0.82914465 0.28918075 2 32 O 0.18512788 0.82894915 0.28799405 2 33 O 0.68558942 0.49353629 0.28921534 2 34 O 0.18435174 0.49547248 0.28646021 2 35 O 0.68558704 0.16476292 0.28920672 2 36 O 0.23546733 0.99422040 0.25199697 1 37 Zn 0.43225960 0.98649993 0.25116054 2 38 O 0.73704855 0.66191545 0.25287858 1 39 Zn 0.93243042 0.66217946 0.25197230 2 40 O 0.23736800 0.66339262 0.25197791 1 41 Zn 0.43383132 0.66558031 0.25156948 2 42 O 0.73868337 0.32870536 0.25203413 1 43 Zn 0.93275502 0.32901496 0.25183061 2 44 O 0.23657759 0.32858159 0.25165521 1 45 Zn 0.43352190 0.32543636 0.25204143 2 46 O 0.73831205 0.99533266 0.25275023 1 47 Zn 0.93288678 0.99604538 0.25198185 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 0.58478157 0.33817686 0.44636745 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 2.3352 D Electric field for dipole correction = -0.000000 -0.000000 -0.001126 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.2908 -92229.7634 -92229.7718 0.0460 -3.5127 Dipole moment in unit cell = -0.0000 -0.0000 -8.6098 D Electric field for dipole correction = 0.000000 0.000000 0.004150 Ry/Bohr/e siesta: 2 -92233.3828 -92229.7221 -92229.7306 0.2740 -4.1193 Dipole moment in unit cell = 0.0000 0.0000 1.3136 D Electric field for dipole correction = -0.000000 -0.000000 -0.000633 Ry/Bohr/e siesta: 3 -92230.2409 -92229.8134 -92229.8343 0.0338 -3.4695 Dipole moment in unit cell = 0.0000 0.0000 1.0577 D Electric field for dipole correction = -0.000000 -0.000000 -0.000510 Ry/Bohr/e siesta: 4 -92230.2395 -92229.8287 -92229.8372 0.0302 -3.4658 Dipole moment in unit cell = 0.0000 0.0000 1.1772 D Electric field for dipole correction = -0.000000 -0.000000 -0.000567 Ry/Bohr/e siesta: 5 -92230.2382 -92229.8351 -92229.8436 0.0306 -3.4686 Dipole moment in unit cell = 0.0000 0.0000 1.2518 D Electric field for dipole correction = -0.000000 -0.000000 -0.000603 Ry/Bohr/e siesta: 6 -92230.2365 -92230.1204 -92230.1289 0.0079 -3.5022 Dipole moment in unit cell = 0.0000 0.0000 1.1083 D Electric field for dipole correction = -0.000000 -0.000000 -0.000534 Ry/Bohr/e siesta: 7 -92230.2315 -92230.1597 -92230.1681 0.0064 -3.4835 Dipole moment in unit cell = 0.0000 0.0000 1.2005 D Electric field for dipole correction = -0.000000 -0.000000 -0.000579 Ry/Bohr/e siesta: 8 -92230.2297 -92230.2032 -92230.2116 0.0057 -3.4706 Dipole moment in unit cell = 0.0000 0.0000 1.2588 D Electric field for dipole correction = -0.000000 -0.000000 -0.000607 Ry/Bohr/e siesta: 9 -92230.2293 -92230.2060 -92230.2145 0.0043 -3.4714 Dipole moment in unit cell = 0.0000 0.0000 1.2300 D Electric field for dipole correction = -0.000000 -0.000000 -0.000593 Ry/Bohr/e siesta: 10 -92230.2284 -92230.2208 -92230.2293 0.0016 -3.4739 Dipole moment in unit cell = 0.0000 0.0000 1.2442 D Electric field for dipole correction = -0.000000 -0.000000 -0.000600 Ry/Bohr/e siesta: 11 -92230.2284 -92230.2214 -92230.2299 0.0015 -3.4745 Dipole moment in unit cell = 0.0000 0.0000 1.2114 D Electric field for dipole correction = -0.000000 -0.000000 -0.000584 Ry/Bohr/e siesta: 12 -92230.2283 -92230.2244 -92230.2328 0.0006 -3.4748 Dipole moment in unit cell = 0.0000 0.0000 1.2086 D Electric field for dipole correction = -0.000000 -0.000000 -0.000582 Ry/Bohr/e siesta: 13 -92230.2282 -92230.2257 -92230.2342 0.0003 -3.4750 Dipole moment in unit cell = 0.0000 0.0000 1.2076 D Electric field for dipole correction = -0.000000 -0.000000 -0.000582 Ry/Bohr/e siesta: E_KS(eV) = -92230.2264 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.970560 -5.310523 -0.252382 ---------------------------------------- Max 1.387369 Res 0.358430 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.482853 constrained Stress-tensor-Voigt (kbar): -23.40 -33.67 -16.32 -0.27 -0.45 0.25 (Free)E + p*V (eV/cell) -92183.8178 Target enthalpy (eV/cell) -92230.2349 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 0.473 0.211 1.979 1.981 1.972 1.980 1.970 0.007 0.004 0.002 0.003 0.008 0.233 0.180 0.226 2 11.223 0.463 0.217 1.979 1.978 1.975 1.976 1.972 0.007 0.004 0.003 0.004 0.008 0.236 0.182 0.219 3 11.250 0.497 0.204 1.978 1.982 1.973 1.978 1.971 0.007 0.003 0.002 0.003 0.008 0.235 0.178 0.230 4 11.232 0.356 0.323 1.975 1.976 1.962 1.980 1.965 0.009 0.007 0.002 0.003 0.010 0.246 0.210 0.211 5 11.227 0.472 0.211 1.979 1.981 1.972 1.980 1.970 0.007 0.004 0.002 0.003 0.008 0.233 0.180 0.225 6 11.222 0.466 0.214 1.980 1.979 1.976 1.977 1.972 0.006 0.004 0.002 0.003 0.008 0.234 0.180 0.220 13 11.215 0.354 0.241 1.983 1.973 1.977 1.982 1.973 0.002 0.006 0.007 0.003 0.005 0.246 0.245 0.220 15 11.223 0.394 0.214 1.984 1.974 1.977 1.983 1.973 0.003 0.006 0.007 0.004 0.005 0.236 0.240 0.223 17 11.213 0.378 0.221 1.982 1.974 1.978 1.983 1.973 0.003 0.006 0.007 0.003 0.005 0.239 0.240 0.218 19 11.215 0.407 0.210 1.982 1.976 1.975 1.980 1.974 0.004 0.006 0.007 0.006 0.006 0.218 0.238 0.226 21 11.216 0.356 0.239 1.983 1.973 1.977 1.982 1.973 0.002 0.007 0.007 0.003 0.005 0.245 0.245 0.221 23 11.215 0.407 0.209 1.982 1.975 1.976 1.980 1.974 0.004 0.006 0.007 0.006 0.006 0.219 0.239 0.226 25 11.203 0.345 0.248 1.979 1.975 1.977 1.980 1.974 0.005 0.004 0.005 0.004 0.007 0.245 0.226 0.229 26 11.202 0.372 0.224 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.236 0.227 0.229 27 11.187 0.358 0.231 1.981 1.974 1.977 1.979 1.975 0.004 0.005 0.006 0.005 0.006 0.233 0.227 0.226 28 11.205 0.380 0.220 1.981 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.237 0.226 0.228 29 11.204 0.343 0.250 1.979 1.974 1.977 1.980 1.973 0.005 0.004 0.005 0.004 0.007 0.246 0.227 0.229 30 11.204 0.378 0.221 1.981 1.974 1.978 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.237 0.226 0.228 37 11.196 0.385 0.213 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.229 0.230 0.223 39 11.216 0.416 0.198 1.983 1.975 1.975 1.981 1.975 0.004 0.007 0.007 0.005 0.006 0.226 0.231 0.227 41 11.197 0.389 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 0.224 43 11.209 0.402 0.205 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.005 0.226 0.232 0.228 45 11.198 0.387 0.212 1.982 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.228 0.231 0.224 47 11.217 0.416 0.198 1.983 1.975 1.975 1.981 1.975 0.004 0.007 0.007 0.005 0.006 0.226 0.231 0.228 49 11.170 0.320 0.248 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.236 0.229 0.225 50 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 0.229 0.224 51 11.170 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 0.230 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 0.229 0.224 53 11.177 0.328 0.245 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.238 0.228 0.226 54 11.171 0.328 0.243 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.235 0.229 0.224 61 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 0.229 63 11.154 0.311 0.251 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 11.153 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 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 0.227 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 0.227 0.229 71 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 0.227 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 0.248 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 0.339 0.235 1.980 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 11.210 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 1.894 -0.050 1.696 1.859 1.652 -0.084 -0.140 -0.078 0.007 0.006 0.006 0.006 0.005 8 6.783 1.884 -0.047 1.703 1.860 1.650 -0.084 -0.138 -0.076 0.007 0.006 0.006 0.007 0.006 9 6.773 1.853 -0.039 1.753 1.760 1.711 -0.094 -0.104 -0.097 0.006 0.004 0.007 0.005 0.007 10 6.773 1.891 -0.049 1.699 1.857 1.642 -0.081 -0.137 -0.081 0.008 0.006 0.006 0.007 0.005 11 6.776 1.892 -0.049 1.693 1.862 1.650 -0.083 -0.141 -0.078 0.007 0.006 0.006 0.006 0.005 12 6.783 1.885 -0.047 1.705 1.858 1.649 -0.084 -0.138 -0.076 0.007 0.006 0.006 0.007 0.006 14 6.817 1.872 -0.051 1.697 1.763 1.808 -0.087 -0.106 -0.116 0.009 0.007 0.006 0.008 0.007 16 6.807 1.872 -0.049 1.724 1.746 1.788 -0.095 -0.102 -0.110 0.008 0.006 0.005 0.008 0.007 18 6.813 1.872 -0.049 1.739 1.732 1.792 -0.096 -0.100 -0.112 0.008 0.006 0.005 0.008 0.007 20 6.799 1.872 -0.049 1.734 1.748 1.762 -0.096 -0.102 -0.105 0.008 0.006 0.005 0.008 0.007 22 6.808 1.871 -0.050 1.693 1.760 1.803 -0.088 -0.105 -0.114 0.009 0.007 0.005 0.008 0.007 24 6.799 1.872 -0.049 1.734 1.748 1.762 -0.096 -0.102 -0.105 0.008 0.006 0.005 0.008 0.007 31 6.812 1.863 -0.045 1.765 1.746 1.763 -0.104 -0.105 -0.104 0.008 0.006 0.006 0.008 0.006 32 6.801 1.864 -0.044 1.759 1.733 1.766 -0.103 -0.103 -0.103 0.007 0.006 0.006 0.008 0.005 33 6.805 1.863 -0.044 1.761 1.742 1.760 -0.102 -0.106 -0.102 0.007 0.006 0.006 0.008 0.005 34 6.798 1.864 -0.044 1.767 1.720 1.767 -0.104 -0.101 -0.103 0.007 0.006 0.006 0.008 0.005 35 6.810 1.863 -0.045 1.765 1.745 1.761 -0.104 -0.105 -0.103 0.008 0.006 0.006 0.008 0.006 36 6.797 1.864 -0.044 1.767 1.719 1.766 -0.104 -0.101 -0.103 0.007 0.006 0.006 0.008 0.005 38 6.824 1.860 -0.044 1.756 1.759 1.774 -0.100 -0.104 -0.110 0.008 0.007 0.006 0.008 0.006 40 6.817 1.859 -0.043 1.756 1.755 1.770 -0.101 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 42 6.823 1.859 -0.044 1.755 1.761 1.773 -0.100 -0.104 -0.110 0.008 0.007 0.006 0.008 0.006 44 6.822 1.859 -0.044 1.760 1.756 1.772 -0.102 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 46 6.815 1.858 -0.043 1.738 1.766 1.775 -0.097 -0.107 -0.109 0.008 0.007 0.006 0.008 0.006 48 6.819 1.859 -0.044 1.758 1.756 1.769 -0.102 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 55 6.835 1.858 -0.046 1.771 1.754 1.783 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 56 6.829 1.858 -0.045 1.768 1.748 1.783 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 57 6.834 1.858 -0.045 1.770 1.755 1.782 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.832 1.858 -0.045 1.771 1.750 1.782 -0.106 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 59 6.836 1.858 -0.046 1.771 1.755 1.783 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 60 6.828 1.858 -0.045 1.768 1.748 1.782 -0.105 -0.105 -0.108 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 1.767 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.844 1.859 -0.047 1.768 1.784 1.771 -0.106 -0.112 -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 1.778 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 1.772 -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 1.762 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 1.815 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 82 6.834 1.870 -0.051 1.764 1.721 1.815 -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 1.815 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 84 6.837 1.870 -0.052 1.765 1.722 1.817 -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 -0.083 -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 2.555 1.707 0.009 0.108 0.343 0.156 0.013 0.026 0.027 0.011 0.040 0.047 0.055 0.014 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 897 MB siesta: ============================== Begin CG move = 34 ============================== outcoor: Atomic coordinates (fractional): 1.00443238 0.66144193 0.37501476 1 1 Zn 0.50539563 0.66352243 0.37774033 1 2 Zn 1.01500088 0.32851459 0.37587537 1 3 Zn 0.48287748 0.32710783 0.36044051 1 4 Zn 1.00468235 0.99571564 0.37510271 1 5 Zn 0.50452062 0.99383013 0.37792166 1 6 Zn 0.68610401 0.65866475 0.38985827 2 7 O 0.18349696 0.65935977 0.38663959 2 8 O 0.65737800 0.32829531 0.39144836 2 9 O 0.19805592 0.32841438 0.38546295 2 10 O 0.68652889 0.99791640 0.38965304 2 11 O 0.18330342 0.99789658 0.38679343 2 12 O 0.23502920 0.15869639 0.35209131 1 13 Zn 0.43090645 0.14848350 0.34547378 2 14 O 0.73521168 0.82831837 0.35546024 1 15 Zn 0.92948790 0.82871628 0.34922783 2 16 O 0.23536934 0.82850494 0.35526244 1 17 Zn 0.43083218 0.82845323 0.35112484 2 18 O 0.73546594 0.49620148 0.35538991 1 19 Zn 0.92817269 0.49051543 0.35057282 2 20 O 0.23507410 0.49812350 0.35208256 1 21 Zn 0.43105366 0.50811477 0.34540319 2 22 O 0.73570909 0.16065075 0.35531122 1 23 Zn 0.92803782 0.16680206 0.35063587 2 24 O 0.49460399 0.15292447 0.28019548 1 25 Zn 0.99348778 0.82858591 0.28377377 1 26 Zn 0.49360118 0.82717142 0.28636117 1 27 Zn 0.99207000 0.49512760 0.28397429 1 28 Zn 0.49468043 0.49655196 0.28000498 1 29 Zn 0.99205856 0.16235618 0.28401141 1 30 Zn 0.18422662 0.16261883 0.28651320 2 31 O 0.68592218 0.82912472 0.28914654 2 32 O 0.18524604 0.82893381 0.28796640 2 33 O 0.68553565 0.49353300 0.28928204 2 34 O 0.18443027 0.49542851 0.28647712 2 35 O 0.68552499 0.16467091 0.28926021 2 36 O 0.23582960 0.99426843 0.25201048 1 37 Zn 0.43234040 0.98668174 0.25114965 2 38 O 0.73738602 0.66199439 0.25287160 1 39 Zn 0.93249093 0.66213193 0.25195143 2 40 O 0.23758859 0.66332863 0.25199835 1 41 Zn 0.43384587 0.66548650 0.25155729 2 42 O 0.73890866 0.32870216 0.25208108 1 43 Zn 0.93275055 0.32898561 0.25181398 2 44 O 0.23689453 0.32857731 0.25169360 1 45 Zn 0.43352583 0.32544272 0.25204024 2 46 O 0.73855350 0.99525504 0.25274344 1 47 Zn 0.93291337 0.99603483 0.25196158 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 0.58353479 0.33809251 0.44626203 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 1.0792 D Electric field for dipole correction = -0.000000 -0.000000 -0.000520 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.2314 -92230.2821 -92230.2906 0.0258 -3.4754 Dipole moment in unit cell = 0.0000 0.0000 2.3584 D Electric field for dipole correction = -0.000000 -0.000000 -0.001137 Ry/Bohr/e siesta: 2 -92230.2717 -92230.2191 -92230.2276 0.0192 -3.5240 Dipole moment in unit cell = 0.0000 0.0000 1.2866 D Electric field for dipole correction = -0.000000 -0.000000 -0.000620 Ry/Bohr/e siesta: 3 -92230.2303 -92230.2723 -92230.2808 0.0213 -3.4789 Dipole moment in unit cell = 0.0000 0.0000 1.2906 D Electric field for dipole correction = -0.000000 -0.000000 -0.000622 Ry/Bohr/e siesta: 4 -92230.2303 -92230.2722 -92230.2807 0.0213 -3.4790 Dipole moment in unit cell = 0.0000 0.0000 1.2083 D Electric field for dipole correction = -0.000000 -0.000000 -0.000582 Ry/Bohr/e siesta: 5 -92230.2305 -92230.2336 -92230.2420 0.0019 -3.4704 Dipole moment in unit cell = 0.0000 0.0000 1.1699 D Electric field for dipole correction = -0.000000 -0.000000 -0.000564 Ry/Bohr/e siesta: 6 -92230.2306 -92230.2331 -92230.2416 0.0016 -3.4702 Dipole moment in unit cell = 0.0000 0.0000 1.2050 D Electric field for dipole correction = -0.000000 -0.000000 -0.000581 Ry/Bohr/e siesta: 7 -92230.2302 -92230.2301 -92230.2386 0.0008 -3.4763 Dipole moment in unit cell = 0.0000 0.0000 1.1993 D Electric field for dipole correction = -0.000000 -0.000000 -0.000578 Ry/Bohr/e siesta: 8 -92230.2302 -92230.2302 -92230.2386 0.0007 -3.4762 Dipole moment in unit cell = 0.0000 0.0000 1.1973 D Electric field for dipole correction = -0.000000 -0.000000 -0.000577 Ry/Bohr/e siesta: 9 -92230.2302 -92230.2299 -92230.2384 0.0002 -3.4758 Dipole moment in unit cell = 0.0000 0.0000 1.1974 D Electric field for dipole correction = -0.000000 -0.000000 -0.000577 Ry/Bohr/e siesta: E_KS(eV) = -92230.2299 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.846438 -5.314232 -0.433492 ---------------------------------------- Max 1.387362 Res 0.355761 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.464497 constrained Stress-tensor-Voigt (kbar): -23.70 -33.75 -16.39 -0.25 -0.46 0.25 (Free)E + p*V (eV/cell) -92183.5372 Target enthalpy (eV/cell) -92230.2384 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 0.211 1.979 1.981 1.972 1.980 1.970 0.007 0.004 0.002 0.003 0.008 0.233 0.180 0.226 2 11.222 0.463 0.217 1.979 1.978 1.975 1.976 1.972 0.007 0.004 0.003 0.004 0.008 0.236 0.182 0.219 3 11.250 0.497 0.205 1.978 1.982 1.973 1.978 1.971 0.007 0.003 0.002 0.003 0.008 0.235 0.178 0.230 4 11.232 0.353 0.325 1.975 1.976 1.962 1.980 1.965 0.009 0.007 0.002 0.003 0.010 0.246 0.211 0.211 5 11.226 0.472 0.211 1.979 1.981 1.972 1.980 1.970 0.007 0.004 0.002 0.003 0.008 0.233 0.180 0.225 6 11.220 0.465 0.215 1.980 1.979 1.975 1.977 1.972 0.007 0.004 0.002 0.003 0.008 0.234 0.181 0.220 13 11.215 0.353 0.241 1.983 1.973 1.977 1.982 1.973 0.002 0.006 0.007 0.003 0.005 0.246 0.245 0.220 15 11.223 0.394 0.214 1.984 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 11.212 0.377 0.222 1.982 1.974 1.978 1.983 1.973 0.003 0.006 0.007 0.003 0.005 0.240 0.240 0.218 19 11.216 0.407 0.210 1.982 1.976 1.975 1.980 1.974 0.004 0.006 0.007 0.006 0.006 0.218 0.239 0.226 21 11.216 0.356 0.239 1.983 1.973 1.977 1.982 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.245 0.220 23 11.216 0.407 0.209 1.982 1.976 1.976 1.980 1.974 0.004 0.006 0.007 0.006 0.006 0.219 0.239 0.226 25 11.203 0.343 0.249 1.979 1.975 1.977 1.980 1.974 0.005 0.004 0.005 0.004 0.007 0.245 0.226 0.229 26 11.202 0.372 0.224 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.236 0.227 0.229 27 11.187 0.358 0.230 1.981 1.974 1.977 1.979 1.975 0.004 0.005 0.006 0.005 0.006 0.233 0.227 0.226 28 11.205 0.380 0.221 1.981 1.974 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.225 0.228 29 11.203 0.342 0.250 1.979 1.974 1.977 1.980 1.973 0.005 0.004 0.005 0.004 0.007 0.246 0.227 0.229 30 11.204 0.378 0.222 1.981 1.974 1.978 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.237 0.226 0.228 37 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 0.229 0.230 0.223 39 11.216 0.416 0.198 1.983 1.975 1.975 1.981 1.975 0.004 0.007 0.007 0.005 0.006 0.226 0.231 0.227 41 11.197 0.389 0.210 1.982 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.228 0.230 0.224 43 11.210 0.403 0.204 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.005 0.226 0.232 0.228 45 11.199 0.387 0.212 1.982 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.228 0.232 0.224 47 11.217 0.416 0.198 1.983 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.226 0.231 0.228 49 11.169 0.320 0.248 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.005 0.004 0.006 0.236 0.229 0.225 50 11.171 0.329 0.242 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.235 0.229 0.224 51 11.170 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 0.230 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 0.235 0.229 0.224 53 11.177 0.328 0.245 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.238 0.228 0.226 54 11.171 0.328 0.243 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.235 0.229 0.225 61 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 0.229 63 11.154 0.311 0.251 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 11.153 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 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 0.227 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 0.309 0.252 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.227 0.230 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 0.248 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 0.339 0.235 1.980 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 6.779 1.893 -0.050 1.696 1.860 1.652 -0.084 -0.141 -0.078 0.007 0.006 0.006 0.006 0.005 8 6.783 1.884 -0.047 1.703 1.860 1.650 -0.084 -0.139 -0.076 0.007 0.006 0.006 0.007 0.006 9 6.773 1.854 -0.039 1.753 1.761 1.711 -0.093 -0.104 -0.097 0.006 0.004 0.007 0.005 0.007 10 6.774 1.891 -0.049 1.699 1.857 1.642 -0.081 -0.137 -0.081 0.008 0.006 0.006 0.007 0.005 11 6.777 1.891 -0.049 1.693 1.863 1.651 -0.084 -0.141 -0.078 0.007 0.006 0.006 0.006 0.005 12 6.783 1.885 -0.047 1.704 1.859 1.650 -0.084 -0.138 -0.076 0.007 0.006 0.006 0.007 0.006 14 6.817 1.872 -0.051 1.697 1.763 1.808 -0.087 -0.106 -0.115 0.009 0.007 0.006 0.008 0.007 16 6.808 1.872 -0.049 1.724 1.746 1.788 -0.095 -0.102 -0.110 0.008 0.006 0.005 0.008 0.007 18 6.813 1.871 -0.049 1.739 1.733 1.792 -0.096 -0.100 -0.112 0.008 0.006 0.005 0.008 0.007 20 6.798 1.872 -0.049 1.734 1.749 1.762 -0.096 -0.102 -0.105 0.008 0.006 0.005 0.008 0.007 22 6.809 1.871 -0.050 1.693 1.761 1.804 -0.087 -0.105 -0.114 0.009 0.007 0.005 0.008 0.007 24 6.799 1.872 -0.049 1.734 1.749 1.761 -0.096 -0.103 -0.105 0.008 0.006 0.005 0.008 0.007 31 6.812 1.863 -0.045 1.765 1.746 1.762 -0.104 -0.106 -0.104 0.008 0.006 0.006 0.008 0.006 32 6.801 1.864 -0.044 1.759 1.733 1.765 -0.103 -0.103 -0.103 0.007 0.006 0.006 0.008 0.005 33 6.805 1.863 -0.044 1.761 1.743 1.759 -0.102 -0.106 -0.102 0.007 0.006 0.006 0.008 0.005 34 6.798 1.864 -0.044 1.767 1.720 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 1.765 1.746 1.761 -0.104 -0.105 -0.103 0.008 0.006 0.006 0.008 0.006 36 6.797 1.864 -0.044 1.767 1.719 1.765 -0.105 -0.101 -0.103 0.007 0.006 0.006 0.008 0.005 38 6.825 1.860 -0.044 1.756 1.760 1.774 -0.100 -0.104 -0.110 0.008 0.007 0.006 0.008 0.006 40 6.818 1.859 -0.043 1.756 1.756 1.770 -0.101 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 42 6.823 1.859 -0.044 1.755 1.761 1.773 -0.101 -0.105 -0.110 0.008 0.007 0.006 0.008 0.006 44 6.822 1.859 -0.044 1.760 1.757 1.771 -0.102 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 46 6.815 1.858 -0.043 1.738 1.766 1.775 -0.098 -0.107 -0.109 0.008 0.007 0.006 0.008 0.006 48 6.819 1.859 -0.044 1.758 1.757 1.769 -0.102 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 55 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 56 6.829 1.858 -0.045 1.768 1.748 1.783 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 57 6.834 1.858 -0.045 1.770 1.755 1.782 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.831 1.858 -0.045 1.771 1.750 1.782 -0.106 -0.105 -0.108 0.008 0.006 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 6.828 1.858 -0.045 1.768 1.748 1.782 -0.105 -0.105 -0.108 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 1.767 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.844 1.859 -0.047 1.768 1.784 1.771 -0.106 -0.112 -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 1.778 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 1.772 -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 1.762 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 1.815 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 82 6.834 1.870 -0.051 1.764 1.721 1.815 -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 1.815 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 84 6.837 1.870 -0.052 1.765 1.722 1.817 -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 -0.083 -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 2.554 1.705 0.009 0.109 0.342 0.157 0.013 0.025 0.027 0.011 0.040 0.047 0.055 0.014 mulliken: Qtot = 867.000 cgvc: Finished line minimization 11. Mean atomic displacement = 0.0294 * Maximum dynamic memory allocated = 897 MB siesta: ============================== Begin CG move = 35 ============================== outcoor: Atomic coordinates (fractional): 1.00498563 0.66155352 0.37529922 1 1 Zn 0.50651484 0.66386432 0.37789187 1 2 Zn 1.01623006 0.32867371 0.37664112 1 3 Zn 0.48153446 0.32901501 0.36170009 1 4 Zn 1.00482256 0.99605944 0.37549784 1 5 Zn 0.50654841 0.99374696 0.37809390 1 6 Zn 0.68691873 0.65907891 0.39041709 2 7 O 0.18398950 0.66001685 0.38723154 2 8 O 0.65976830 0.32864944 0.39072364 2 9 O 0.19836370 0.32878447 0.38543600 2 10 O 0.68727372 0.99774292 0.39024133 2 11 O 0.18425590 0.99767804 0.38738936 2 12 O 0.23560018 0.15866662 0.35223376 1 13 Zn 0.43072681 0.14726814 0.34574337 2 14 O 0.73509097 0.82829169 0.35610157 1 15 Zn 0.92923764 0.82888691 0.34958217 2 16 O 0.23485069 0.82850397 0.35552384 1 17 Zn 0.43069160 0.82847014 0.35204711 2 18 O 0.73550011 0.49734689 0.35512432 1 19 Zn 0.92843749 0.49046679 0.35107068 2 20 O 0.23600432 0.49901229 0.35217728 1 21 Zn 0.43116934 0.50856487 0.34574446 2 22 O 0.73524356 0.15982399 0.35508919 1 23 Zn 0.92848125 0.16771428 0.35108158 2 24 O 0.49382334 0.15219867 0.28012681 1 25 Zn 0.99313626 0.82847530 0.28397842 1 26 Zn 0.49299144 0.82698456 0.28650683 1 27 Zn 0.99081174 0.49521180 0.28425179 1 28 Zn 0.49396798 0.49667043 0.28005062 1 29 Zn 0.99061995 0.16237472 0.28435268 1 30 Zn 0.18318747 0.16235537 0.28641655 2 31 O 0.68512582 0.82909167 0.28917846 2 32 O 0.18471383 0.82874483 0.28823921 2 33 O 0.68618466 0.49330680 0.28894895 2 34 O 0.18354910 0.49571407 0.28628778 2 35 O 0.68598979 0.16476888 0.28897684 2 36 O 0.23462532 0.99389792 0.25195164 1 37 Zn 0.43078035 0.98607632 0.25126830 2 38 O 0.73508109 0.66166753 0.25266973 1 39 Zn 0.93146552 0.66204890 0.25217789 2 40 O 0.23623417 0.66327158 0.25193124 1 41 Zn 0.43278336 0.66575677 0.25159997 2 42 O 0.73737520 0.32856928 0.25185664 1 43 Zn 0.93252413 0.32890489 0.25200983 2 44 O 0.23507358 0.32852979 0.25166536 1 45 Zn 0.43270666 0.32538759 0.25204491 2 46 O 0.73660024 0.99531929 0.25259320 1 47 Zn 0.93228225 0.99584822 0.25218267 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 0.59315018 0.33869827 0.44654842 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 1.3327 D Electric field for dipole correction = -0.000000 -0.000000 -0.000642 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.3189 -92229.9916 -92230.0001 0.0246 -3.4892 Dipole moment in unit cell = -0.0000 -0.0000 -0.5782 D Electric field for dipole correction = 0.000000 0.000000 0.000279 Ry/Bohr/e siesta: 2 -92230.4776 -92230.2805 -92230.2889 0.0355 -3.4949 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: 3 -92230.3122 -92230.0548 -92230.0635 0.0198 -3.4729 Dipole moment in unit cell = 0.0000 0.0000 0.9347 D Electric field for dipole correction = -0.000000 -0.000000 -0.000451 Ry/Bohr/e siesta: 4 -92230.3117 -92230.0821 -92230.0906 0.0176 -3.4695 Dipole moment in unit cell = 0.0000 0.0000 1.2916 D Electric field for dipole correction = -0.000000 -0.000000 -0.000622 Ry/Bohr/e siesta: 5 -92230.3108 -92230.2326 -92230.2411 0.0068 -3.4705 Dipole moment in unit cell = 0.0000 0.0000 1.1835 D Electric field for dipole correction = -0.000000 -0.000000 -0.000570 Ry/Bohr/e siesta: 6 -92230.3108 -92230.2345 -92230.2429 0.0066 -3.4674 Dipole moment in unit cell = 0.0000 0.0000 1.1798 D Electric field for dipole correction = -0.000000 -0.000000 -0.000569 Ry/Bohr/e siesta: 7 -92230.3079 -92230.2867 -92230.2952 0.0034 -3.4788 Dipole moment in unit cell = 0.0000 0.0000 1.1805 D Electric field for dipole correction = -0.000000 -0.000000 -0.000569 Ry/Bohr/e siesta: 8 -92230.3078 -92230.2879 -92230.2964 0.0032 -3.4793 Dipole moment in unit cell = 0.0000 0.0000 1.1735 D Electric field for dipole correction = -0.000000 -0.000000 -0.000566 Ry/Bohr/e siesta: 9 -92230.3072 -92230.3031 -92230.3116 0.0009 -3.4751 Dipole moment in unit cell = 0.0000 0.0000 1.1715 D Electric field for dipole correction = -0.000000 -0.000000 -0.000565 Ry/Bohr/e siesta: 10 -92230.3070 -92230.3036 -92230.3120 0.0008 -3.4753 Dipole moment in unit cell = 0.0000 0.0000 1.1752 D Electric field for dipole correction = -0.000000 -0.000000 -0.000566 Ry/Bohr/e siesta: 11 -92230.3069 -92230.3050 -92230.3134 0.0004 -3.4759 Dipole moment in unit cell = 0.0000 0.0000 1.1784 D Electric field for dipole correction = -0.000000 -0.000000 -0.000568 Ry/Bohr/e siesta: E_KS(eV) = -92230.3061 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.808652 -5.302079 -0.271611 ---------------------------------------- Max 1.388241 Res 0.352968 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.425546 constrained Stress-tensor-Voigt (kbar): -23.18 -33.40 -15.52 -0.10 -0.25 0.40 (Free)E + p*V (eV/cell) -92184.7147 Target enthalpy (eV/cell) -92230.3145 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 0.474 0.210 1.979 1.981 1.972 1.980 1.970 0.007 0.004 0.002 0.003 0.008 0.234 0.180 0.226 2 11.222 0.461 0.219 1.979 1.978 1.975 1.976 1.972 0.007 0.004 0.002 0.004 0.008 0.236 0.182 0.219 3 11.246 0.494 0.205 1.978 1.982 1.972 1.978 1.970 0.007 0.003 0.002 0.003 0.008 0.234 0.178 0.230 4 11.241 0.382 0.307 1.975 1.976 1.962 1.981 1.965 0.009 0.007 0.002 0.003 0.010 0.246 0.206 0.210 5 11.231 0.477 0.209 1.979 1.981 1.973 1.980 1.971 0.007 0.004 0.002 0.003 0.008 0.233 0.179 0.226 6 11.219 0.461 0.217 1.979 1.979 1.975 1.976 1.972 0.007 0.004 0.002 0.003 0.008 0.235 0.181 0.219 13 11.217 0.357 0.238 1.983 1.973 1.977 1.982 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.245 0.220 15 11.224 0.394 0.215 1.984 1.974 1.977 1.983 1.973 0.003 0.006 0.007 0.004 0.005 0.235 0.240 0.224 17 11.212 0.376 0.222 1.983 1.974 1.978 1.983 1.973 0.003 0.006 0.007 0.003 0.005 0.240 0.240 0.219 19 11.214 0.405 0.211 1.982 1.975 1.975 1.980 1.974 0.004 0.006 0.007 0.006 0.005 0.218 0.238 0.227 21 11.217 0.359 0.237 1.983 1.973 1.977 1.982 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.245 0.220 23 11.214 0.407 0.209 1.982 1.975 1.975 1.980 1.974 0.004 0.006 0.007 0.006 0.006 0.218 0.238 0.226 25 11.209 0.356 0.242 1.979 1.975 1.977 1.980 1.974 0.005 0.004 0.005 0.004 0.007 0.245 0.227 0.228 26 11.204 0.375 0.222 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.237 0.227 0.229 27 11.193 0.365 0.227 1.981 1.974 1.977 1.979 1.975 0.004 0.005 0.006 0.005 0.006 0.233 0.227 0.227 28 11.205 0.382 0.219 1.981 1.974 1.978 1.981 1.975 0.005 0.005 0.006 0.004 0.006 0.237 0.226 0.228 29 11.209 0.353 0.245 1.979 1.974 1.977 1.981 1.974 0.005 0.004 0.005 0.004 0.007 0.246 0.226 0.229 30 11.204 0.380 0.220 1.981 1.974 1.978 1.981 1.975 0.005 0.005 0.006 0.004 0.006 0.237 0.226 0.228 37 11.194 0.383 0.214 1.983 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.229 0.230 0.223 39 11.215 0.414 0.199 1.983 1.975 1.975 1.981 1.975 0.004 0.007 0.007 0.005 0.006 0.226 0.231 0.228 41 11.197 0.387 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 0.224 43 11.206 0.397 0.207 1.983 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.005 0.226 0.232 0.228 45 11.198 0.387 0.212 1.982 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.229 0.231 0.223 47 11.218 0.416 0.199 1.983 1.975 1.975 1.981 1.975 0.004 0.007 0.007 0.005 0.006 0.226 0.231 0.229 49 11.171 0.323 0.247 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.236 0.229 0.225 50 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 0.234 0.229 0.224 51 11.171 0.324 0.246 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.235 0.230 0.225 52 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 0.229 0.224 53 11.178 0.329 0.244 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.238 0.229 0.226 54 11.172 0.331 0.241 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.234 0.229 0.224 61 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 0.229 63 11.153 0.310 0.251 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.227 0.229 65 11.152 0.306 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.230 67 11.154 0.309 0.252 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.227 0.230 69 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 0.229 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 0.227 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 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 77 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 78 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 85 11.210 0.480 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 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 93 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.778 1.895 -0.051 1.697 1.854 1.653 -0.084 -0.140 -0.078 0.007 0.006 0.006 0.006 0.005 8 6.782 1.886 -0.047 1.704 1.856 1.650 -0.084 -0.138 -0.076 0.007 0.006 0.006 0.007 0.006 9 6.776 1.854 -0.039 1.753 1.767 1.708 -0.094 -0.105 -0.096 0.006 0.004 0.008 0.005 0.007 10 6.776 1.891 -0.049 1.701 1.858 1.643 -0.082 -0.137 -0.080 0.008 0.006 0.006 0.007 0.005 11 6.779 1.894 -0.050 1.696 1.858 1.653 -0.084 -0.141 -0.078 0.007 0.006 0.006 0.006 0.005 12 6.780 1.886 -0.047 1.703 1.855 1.648 -0.084 -0.138 -0.076 0.007 0.006 0.006 0.007 0.005 14 6.811 1.872 -0.050 1.698 1.760 1.803 -0.089 -0.105 -0.114 0.009 0.007 0.005 0.008 0.007 16 6.806 1.872 -0.049 1.723 1.747 1.786 -0.095 -0.102 -0.110 0.008 0.006 0.005 0.008 0.007 18 6.811 1.871 -0.049 1.736 1.734 1.789 -0.095 -0.100 -0.112 0.008 0.006 0.005 0.008 0.007 20 6.798 1.872 -0.048 1.734 1.748 1.761 -0.096 -0.102 -0.104 0.008 0.006 0.005 0.008 0.007 22 6.812 1.873 -0.051 1.695 1.762 1.803 -0.087 -0.106 -0.114 0.009 0.007 0.006 0.008 0.007 24 6.798 1.872 -0.048 1.734 1.747 1.762 -0.096 -0.102 -0.105 0.008 0.006 0.005 0.008 0.007 31 6.810 1.863 -0.045 1.763 1.745 1.763 -0.103 -0.105 -0.104 0.008 0.006 0.006 0.008 0.006 32 6.797 1.865 -0.044 1.757 1.731 1.763 -0.102 -0.103 -0.102 0.007 0.006 0.006 0.008 0.005 33 6.804 1.863 -0.044 1.762 1.741 1.759 -0.102 -0.106 -0.102 0.007 0.006 0.006 0.008 0.005 34 6.799 1.865 -0.044 1.766 1.719 1.769 -0.104 -0.101 -0.104 0.007 0.006 0.006 0.008 0.006 35 6.809 1.863 -0.045 1.763 1.745 1.762 -0.103 -0.105 -0.104 0.008 0.006 0.006 0.008 0.006 36 6.797 1.865 -0.044 1.766 1.718 1.768 -0.104 -0.101 -0.104 0.007 0.006 0.006 0.008 0.006 38 6.823 1.860 -0.044 1.755 1.759 1.773 -0.100 -0.104 -0.110 0.008 0.007 0.006 0.008 0.006 40 6.814 1.859 -0.043 1.754 1.753 1.770 -0.100 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 42 6.821 1.859 -0.044 1.754 1.759 1.773 -0.100 -0.104 -0.110 0.008 0.007 0.006 0.008 0.006 44 6.820 1.859 -0.044 1.758 1.754 1.773 -0.102 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 46 6.811 1.858 -0.043 1.735 1.764 1.774 -0.097 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 48 6.816 1.859 -0.043 1.756 1.754 1.769 -0.101 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 55 6.836 1.858 -0.046 1.771 1.754 1.784 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 56 6.830 1.858 -0.045 1.769 1.748 1.784 -0.106 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 57 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 58 6.833 1.858 -0.046 1.772 1.750 1.783 -0.107 -0.105 -0.108 0.008 0.007 0.006 0.008 0.006 59 6.837 1.858 -0.046 1.772 1.755 1.783 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 60 6.830 1.858 -0.045 1.769 1.748 1.783 -0.106 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 62 6.842 1.859 -0.048 1.767 1.778 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 6.844 1.859 -0.047 1.768 1.784 1.771 -0.106 -0.112 -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 1.778 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 1.772 -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 1.815 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 82 6.834 1.870 -0.051 1.764 1.721 1.815 -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 1.815 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 84 6.837 1.870 -0.052 1.765 1.721 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 1.876 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 -0.083 -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 1.703 0.009 0.108 0.349 0.151 0.013 0.026 0.026 0.010 0.040 0.047 0.055 0.013 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 897 MB siesta: ============================== Begin CG move = 36 ============================== outcoor: Atomic coordinates (fractional): 1.00553888 0.66166510 0.37558367 1 1 Zn 0.50763406 0.66420621 0.37804342 1 2 Zn 1.01745924 0.32883283 0.37740687 1 3 Zn 0.48019143 0.33092218 0.36295967 1 4 Zn 1.00496277 0.99640325 0.37589298 1 5 Zn 0.50857620 0.99366379 0.37826614 1 6 Zn 0.68773345 0.65949308 0.39097591 2 7 O 0.18448203 0.66067393 0.38782348 2 8 O 0.66215859 0.32900358 0.38999891 2 9 O 0.19867148 0.32915455 0.38540905 2 10 O 0.68801856 0.99756945 0.39082961 2 11 O 0.18520837 0.99745949 0.38798530 2 12 O 0.23617115 0.15863684 0.35237621 1 13 Zn 0.43054717 0.14605278 0.34601296 2 14 O 0.73497027 0.82826500 0.35674289 1 15 Zn 0.92898739 0.82905753 0.34993650 2 16 O 0.23433204 0.82850301 0.35578523 1 17 Zn 0.43055102 0.82848705 0.35296937 2 18 O 0.73553428 0.49849230 0.35485873 1 19 Zn 0.92870228 0.49041816 0.35156854 2 20 O 0.23693454 0.49990109 0.35227199 1 21 Zn 0.43128503 0.50901498 0.34608572 2 22 O 0.73477803 0.15899724 0.35486716 1 23 Zn 0.92892467 0.16862649 0.35152730 2 24 O 0.49304269 0.15147287 0.28005814 1 25 Zn 0.99278475 0.82836468 0.28418307 1 26 Zn 0.49238171 0.82679770 0.28665250 1 27 Zn 0.98955347 0.49529601 0.28452929 1 28 Zn 0.49325553 0.49678890 0.28009626 1 29 Zn 0.98918134 0.16239327 0.28469396 1 30 Zn 0.18214832 0.16209191 0.28631990 2 31 O 0.68432945 0.82905862 0.28921037 2 32 O 0.18418162 0.82855584 0.28851203 2 33 O 0.68683366 0.49308061 0.28861585 2 34 O 0.18266793 0.49599963 0.28609843 2 35 O 0.68645459 0.16486685 0.28869347 2 36 O 0.23342103 0.99352740 0.25189281 1 37 Zn 0.42922030 0.98547090 0.25138695 2 38 O 0.73277616 0.66134068 0.25246785 1 39 Zn 0.93044011 0.66196587 0.25240435 2 40 O 0.23487976 0.66321453 0.25186413 1 41 Zn 0.43172084 0.66602703 0.25164265 2 42 O 0.73584173 0.32843640 0.25163220 1 43 Zn 0.93229771 0.32882417 0.25220567 2 44 O 0.23325263 0.32848227 0.25163712 1 45 Zn 0.43188749 0.32533247 0.25204958 2 46 O 0.73464698 0.99538354 0.25244296 1 47 Zn 0.93165113 0.99566161 0.25240375 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 0.60276556 0.33930403 0.44683480 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 1.3957 D Electric field for dipole correction = -0.000000 -0.000000 -0.000673 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.2977 -92229.9726 -92229.9810 0.0329 -3.4942 Dipole moment in unit cell = -0.0000 -0.0000 -1.6153 D Electric field for dipole correction = 0.000000 0.000000 0.000779 Ry/Bohr/e siesta: 2 -92230.6368 -92230.2358 -92230.2442 0.0515 -3.5946 Dipole moment in unit cell = 0.0000 0.0000 0.9870 D Electric field for dipole correction = -0.000000 -0.000000 -0.000476 Ry/Bohr/e siesta: 3 -92230.2900 -92230.0207 -92230.0294 0.0279 -3.4771 Dipole moment in unit cell = 0.0000 0.0000 0.9718 D Electric field for dipole correction = -0.000000 -0.000000 -0.000468 Ry/Bohr/e siesta: 4 -92230.2898 -92230.0279 -92230.0363 0.0272 -3.4763 Dipole moment in unit cell = 0.0000 0.0000 1.2595 D Electric field for dipole correction = -0.000000 -0.000000 -0.000607 Ry/Bohr/e siesta: 5 -92230.2877 -92230.2051 -92230.2136 0.0076 -3.4733 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: 6 -92230.2878 -92230.2087 -92230.2171 0.0073 -3.4696 Dipole moment in unit cell = 0.0000 0.0000 1.1497 D Electric field for dipole correction = -0.000000 -0.000000 -0.000554 Ry/Bohr/e siesta: 7 -92230.2852 -92230.2630 -92230.2714 0.0038 -3.4806 Dipole moment in unit cell = 0.0000 0.0000 1.1497 D Electric field for dipole correction = -0.000000 -0.000000 -0.000554 Ry/Bohr/e siesta: 8 -92230.2851 -92230.2640 -92230.2724 0.0035 -3.4810 Dipole moment in unit cell = 0.0000 0.0000 1.1392 D Electric field for dipole correction = -0.000000 -0.000000 -0.000549 Ry/Bohr/e siesta: 9 -92230.2842 -92230.2802 -92230.2886 0.0009 -3.4767 Dipole moment in unit cell = 0.0000 0.0000 1.1294 D Electric field for dipole correction = -0.000000 -0.000000 -0.000544 Ry/Bohr/e siesta: 10 -92230.2842 -92230.2807 -92230.2892 0.0008 -3.4770 Dipole moment in unit cell = 0.0000 0.0000 1.1386 D Electric field for dipole correction = -0.000000 -0.000000 -0.000549 Ry/Bohr/e siesta: 11 -92230.2841 -92230.2822 -92230.2906 0.0004 -3.4778 Dipole moment in unit cell = 0.0000 0.0000 1.1435 D Electric field for dipole correction = -0.000000 -0.000000 -0.000551 Ry/Bohr/e siesta: E_KS(eV) = -92230.2827 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.388166 -5.216102 -0.630911 ---------------------------------------- Max 1.389316 Res 0.371235 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.005514 constrained Stress-tensor-Voigt (kbar): -22.39 -33.08 -14.71 0.03 -0.07 0.50 (Free)E + p*V (eV/cell) -92185.9038 Target enthalpy (eV/cell) -92230.2911 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 0.476 0.210 1.979 1.981 1.972 1.980 1.971 0.007 0.004 0.002 0.003 0.008 0.234 0.180 0.226 2 11.221 0.460 0.220 1.979 1.979 1.975 1.976 1.972 0.007 0.004 0.002 0.004 0.008 0.236 0.182 0.219 3 11.242 0.491 0.206 1.978 1.982 1.972 1.978 1.970 0.007 0.003 0.002 0.004 0.008 0.233 0.178 0.229 4 11.250 0.411 0.290 1.976 1.976 1.963 1.981 1.966 0.009 0.007 0.002 0.003 0.010 0.246 0.202 0.209 5 11.236 0.483 0.206 1.979 1.981 1.973 1.980 1.971 0.007 0.004 0.002 0.002 0.008 0.234 0.179 0.226 6 11.217 0.458 0.219 1.979 1.979 1.975 1.975 1.972 0.007 0.003 0.002 0.004 0.008 0.236 0.182 0.219 13 11.218 0.362 0.235 1.983 1.973 1.977 1.982 1.973 0.002 0.006 0.007 0.004 0.005 0.245 0.244 0.221 15 11.226 0.393 0.216 1.984 1.974 1.977 1.983 1.973 0.003 0.006 0.007 0.004 0.005 0.235 0.240 0.225 17 11.212 0.375 0.223 1.983 1.974 1.978 1.983 1.973 0.003 0.006 0.007 0.004 0.005 0.240 0.240 0.219 19 11.212 0.403 0.211 1.982 1.975 1.975 1.980 1.974 0.004 0.006 0.007 0.006 0.005 0.217 0.237 0.227 21 11.219 0.362 0.235 1.983 1.973 1.977 1.982 1.973 0.002 0.006 0.007 0.004 0.005 0.245 0.244 0.220 23 11.212 0.406 0.209 1.982 1.975 1.975 1.981 1.974 0.004 0.006 0.007 0.006 0.006 0.218 0.237 0.226 25 11.215 0.369 0.236 1.978 1.975 1.977 1.980 1.974 0.005 0.004 0.005 0.004 0.007 0.244 0.228 0.228 26 11.206 0.378 0.220 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.238 0.228 0.229 27 11.199 0.372 0.224 1.981 1.974 1.977 1.979 1.975 0.004 0.005 0.006 0.005 0.006 0.234 0.228 0.227 28 11.206 0.384 0.217 1.981 1.974 1.978 1.981 1.975 0.005 0.005 0.006 0.004 0.006 0.238 0.226 0.227 29 11.214 0.363 0.240 1.979 1.975 1.977 1.981 1.974 0.005 0.004 0.005 0.004 0.007 0.247 0.226 0.228 30 11.204 0.381 0.218 1.981 1.974 1.977 1.981 1.975 0.005 0.005 0.006 0.004 0.006 0.237 0.226 0.227 37 11.192 0.381 0.215 1.983 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.229 0.230 0.223 39 11.214 0.412 0.200 1.984 1.975 1.974 1.982 1.975 0.003 0.007 0.007 0.005 0.006 0.226 0.231 0.229 41 11.196 0.385 0.212 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.229 0.230 0.224 43 11.202 0.390 0.211 1.983 1.974 1.974 1.981 1.976 0.003 0.006 0.007 0.005 0.005 0.226 0.231 0.228 45 11.197 0.387 0.212 1.982 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.229 0.231 0.223 47 11.218 0.415 0.199 1.984 1.975 1.975 1.981 1.975 0.003 0.007 0.007 0.005 0.006 0.226 0.231 0.230 49 11.173 0.325 0.246 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.237 0.230 0.224 50 11.175 0.336 0.239 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.234 0.230 0.224 51 11.172 0.325 0.246 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.236 0.230 0.224 52 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 0.230 0.224 53 11.179 0.331 0.244 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.238 0.230 0.226 54 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 0.234 0.230 0.224 61 11.152 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 0.229 63 11.152 0.309 0.252 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.226 0.227 0.229 65 11.152 0.306 0.254 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.226 0.230 67 11.153 0.308 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.227 0.230 69 11.152 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 0.229 71 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 0.227 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 11.193 0.339 0.235 1.980 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 0.169 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 0.481 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 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.777 1.897 -0.051 1.698 1.848 1.655 -0.084 -0.138 -0.078 0.007 0.006 0.006 0.007 0.005 8 6.780 1.887 -0.048 1.705 1.851 1.650 -0.084 -0.137 -0.076 0.007 0.006 0.007 0.007 0.006 9 6.777 1.854 -0.039 1.753 1.772 1.705 -0.095 -0.106 -0.095 0.006 0.004 0.008 0.005 0.007 10 6.779 1.890 -0.049 1.703 1.859 1.643 -0.083 -0.136 -0.080 0.008 0.006 0.006 0.007 0.005 11 6.780 1.896 -0.051 1.698 1.853 1.655 -0.085 -0.140 -0.077 0.007 0.006 0.006 0.007 0.005 12 6.776 1.888 -0.047 1.703 1.851 1.647 -0.083 -0.137 -0.076 0.007 0.006 0.006 0.007 0.005 14 6.804 1.873 -0.049 1.698 1.756 1.797 -0.090 -0.104 -0.112 0.008 0.007 0.005 0.008 0.006 16 6.805 1.872 -0.049 1.722 1.748 1.784 -0.095 -0.102 -0.109 0.008 0.006 0.005 0.008 0.007 18 6.808 1.871 -0.048 1.733 1.736 1.786 -0.093 -0.100 -0.111 0.008 0.006 0.005 0.008 0.007 20 6.797 1.872 -0.048 1.735 1.747 1.761 -0.096 -0.102 -0.104 0.008 0.006 0.005 0.008 0.007 22 6.814 1.874 -0.052 1.697 1.762 1.803 -0.087 -0.106 -0.114 0.009 0.007 0.006 0.008 0.007 24 6.796 1.872 -0.048 1.734 1.744 1.763 -0.096 -0.102 -0.105 0.007 0.006 0.005 0.008 0.007 31 6.808 1.862 -0.044 1.760 1.744 1.764 -0.102 -0.105 -0.104 0.008 0.006 0.006 0.008 0.006 32 6.793 1.865 -0.043 1.755 1.730 1.760 -0.102 -0.103 -0.100 0.007 0.006 0.006 0.008 0.005 33 6.803 1.864 -0.044 1.763 1.738 1.759 -0.103 -0.105 -0.102 0.007 0.006 0.006 0.008 0.005 34 6.800 1.865 -0.044 1.765 1.719 1.771 -0.103 -0.101 -0.105 0.007 0.006 0.006 0.008 0.006 35 6.808 1.863 -0.045 1.761 1.744 1.763 -0.102 -0.105 -0.104 0.008 0.006 0.006 0.008 0.006 36 6.797 1.865 -0.044 1.765 1.717 1.770 -0.103 -0.100 -0.105 0.007 0.006 0.006 0.008 0.006 38 6.821 1.860 -0.044 1.754 1.759 1.771 -0.099 -0.104 -0.110 0.008 0.007 0.006 0.008 0.006 40 6.811 1.859 -0.042 1.752 1.750 1.769 -0.100 -0.103 -0.108 0.007 0.006 0.006 0.008 0.006 42 6.819 1.860 -0.044 1.753 1.757 1.772 -0.100 -0.104 -0.110 0.008 0.006 0.006 0.008 0.006 44 6.819 1.859 -0.043 1.756 1.751 1.775 -0.101 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 46 6.808 1.858 -0.042 1.732 1.762 1.774 -0.096 -0.105 -0.109 0.008 0.007 0.006 0.008 0.006 48 6.813 1.859 -0.043 1.754 1.751 1.770 -0.100 -0.103 -0.108 0.008 0.006 0.006 0.008 0.006 55 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 56 6.832 1.859 -0.046 1.771 1.747 1.786 -0.106 -0.105 -0.108 0.008 0.007 0.006 0.008 0.006 57 6.836 1.858 -0.046 1.771 1.755 1.783 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 58 6.835 1.859 -0.046 1.773 1.750 1.784 -0.107 -0.105 -0.109 0.008 0.007 0.007 0.008 0.006 59 6.838 1.858 -0.046 1.772 1.756 1.784 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 60 6.831 1.859 -0.046 1.771 1.747 1.784 -0.106 -0.105 -0.108 0.008 0.007 0.006 0.008 0.006 62 6.842 1.859 -0.048 1.768 1.778 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 6.844 1.859 -0.047 1.768 1.784 1.771 -0.106 -0.112 -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 1.778 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 1.772 -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 1.815 -0.108 -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 -0.108 -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 -0.083 -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 2.548 1.702 0.009 0.108 0.355 0.144 0.012 0.026 0.025 0.009 0.041 0.048 0.055 0.013 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 898 MB siesta: ============================== Begin CG move = 37 ============================== outcoor: Atomic coordinates (fractional): 1.00514394 0.66158545 0.37538061 1 1 Zn 0.50683510 0.66396215 0.37793524 1 2 Zn 1.01658179 0.32871924 0.37686023 1 3 Zn 0.48115015 0.32956074 0.36206052 1 4 Zn 1.00486268 0.99615782 0.37561091 1 5 Zn 0.50712866 0.99372316 0.37814319 1 6 Zn 0.68715186 0.65919743 0.39057699 2 7 O 0.18413044 0.66020487 0.38740092 2 8 O 0.66045228 0.32875078 0.39051626 2 9 O 0.19845177 0.32889036 0.38542829 2 10 O 0.68748685 0.99769328 0.39040966 2 11 O 0.18452845 0.99761550 0.38755989 2 12 O 0.23576356 0.15865810 0.35227452 1 13 Zn 0.43067541 0.14692037 0.34582051 2 14 O 0.73505644 0.82828405 0.35628508 1 15 Zn 0.92916604 0.82893573 0.34968356 2 16 O 0.23470228 0.82850369 0.35559863 1 17 Zn 0.43065137 0.82847498 0.35231101 2 18 O 0.73550988 0.49767464 0.35504832 1 19 Zn 0.92851326 0.49045288 0.35121314 2 20 O 0.23627050 0.49926662 0.35220438 1 21 Zn 0.43120245 0.50869367 0.34584211 2 22 O 0.73511035 0.15958742 0.35502566 1 23 Zn 0.92860813 0.16797530 0.35120912 2 24 O 0.49359996 0.15199098 0.28010716 1 25 Zn 0.99303568 0.82844365 0.28403698 1 26 Zn 0.49281697 0.82693109 0.28654851 1 27 Zn 0.99045169 0.49523590 0.28433119 1 28 Zn 0.49376412 0.49670433 0.28006368 1 29 Zn 0.99020830 0.16238003 0.28445034 1 30 Zn 0.18289012 0.16227999 0.28638889 2 31 O 0.68489794 0.82908221 0.28918759 2 32 O 0.18456154 0.82869075 0.28831728 2 33 O 0.68637037 0.49324208 0.28885363 2 34 O 0.18329695 0.49579579 0.28623360 2 35 O 0.68612279 0.16479691 0.28889575 2 36 O 0.23428071 0.99379189 0.25193481 1 37 Zn 0.43033394 0.98590308 0.25130225 2 38 O 0.73442154 0.66157400 0.25261196 1 39 Zn 0.93117210 0.66202514 0.25224269 2 40 O 0.23584661 0.66325525 0.25191204 1 41 Zn 0.43247932 0.66583410 0.25161218 2 42 O 0.73693640 0.32853126 0.25179242 1 43 Zn 0.93245934 0.32888179 0.25206587 2 44 O 0.23455252 0.32851620 0.25165728 1 45 Zn 0.43247226 0.32537182 0.25204625 2 46 O 0.73604132 0.99533768 0.25255021 1 47 Zn 0.93210166 0.99579482 0.25224593 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 0.59590160 0.33887161 0.44663036 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 1.1269 D Electric field for dipole correction = -0.000000 -0.000000 -0.000543 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.3172 -92230.5120 -92230.5205 0.0322 -3.4682 Dipole moment in unit cell = 0.0000 0.0000 1.7203 D Electric field for dipole correction = -0.000000 -0.000000 -0.000829 Ry/Bohr/e siesta: 2 -92230.3395 -92230.2999 -92230.3084 0.0126 -3.5222 Dipole moment in unit cell = 0.0000 0.0000 1.3702 D Electric field for dipole correction = -0.000000 -0.000000 -0.000660 Ry/Bohr/e siesta: 3 -92230.3135 -92230.4199 -92230.4283 0.0176 -3.4888 Dipole moment in unit cell = 0.0000 0.0000 1.2796 D Electric field for dipole correction = -0.000000 -0.000000 -0.000617 Ry/Bohr/e siesta: 4 -92230.3123 -92230.4153 -92230.4237 0.0168 -3.4845 Dipole moment in unit cell = 0.0000 0.0000 1.0764 D Electric field for dipole correction = -0.000000 -0.000000 -0.000519 Ry/Bohr/e siesta: 5 -92230.3138 -92230.3516 -92230.3601 0.0070 -3.4804 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: 6 -92230.3127 -92230.3264 -92230.3348 0.0028 -3.4733 Dipole moment in unit cell = 0.0000 0.0000 1.1664 D Electric field for dipole correction = -0.000000 -0.000000 -0.000562 Ry/Bohr/e siesta: 7 -92230.3120 -92230.3192 -92230.3277 0.0026 -3.4736 Dipole moment in unit cell = 0.0000 0.0000 1.1656 D Electric field for dipole correction = -0.000000 -0.000000 -0.000562 Ry/Bohr/e siesta: 8 -92230.3114 -92230.3123 -92230.3208 0.0007 -3.4757 Dipole moment in unit cell = 0.0000 0.0000 1.1675 D Electric field for dipole correction = -0.000000 -0.000000 -0.000563 Ry/Bohr/e siesta: 9 -92230.3115 -92230.3106 -92230.3191 0.0007 -3.4763 Dipole moment in unit cell = 0.0000 0.0000 1.1664 D Electric field for dipole correction = -0.000000 -0.000000 -0.000562 Ry/Bohr/e siesta: 10 -92230.3115 -92230.3106 -92230.3191 0.0003 -3.4757 Dipole moment in unit cell = 0.0000 0.0000 1.1611 D Electric field for dipole correction = -0.000000 -0.000000 -0.000560 Ry/Bohr/e siesta: E_KS(eV) = -92230.3107 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.899350 -5.292145 -0.314390 ---------------------------------------- Max 1.389028 Res 0.356684 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.597099 constrained Stress-tensor-Voigt (kbar): -23.00 -33.31 -15.30 -0.07 -0.20 0.43 (Free)E + p*V (eV/cell) -92185.0271 Target enthalpy (eV/cell) -92230.3192 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 0.475 0.210 1.979 1.981 1.972 1.980 1.970 0.007 0.004 0.002 0.003 0.008 0.234 0.180 0.226 2 11.221 0.461 0.219 1.979 1.979 1.975 1.976 1.972 0.007 0.004 0.002 0.004 0.008 0.236 0.182 0.219 3 11.245 0.493 0.206 1.978 1.982 1.972 1.978 1.970 0.007 0.003 0.002 0.003 0.008 0.234 0.178 0.230 4 11.243 0.390 0.302 1.975 1.976 1.963 1.981 1.965 0.009 0.007 0.002 0.003 0.010 0.246 0.205 0.210 5 11.232 0.479 0.208 1.979 1.981 1.973 1.980 1.971 0.007 0.004 0.002 0.003 0.008 0.234 0.179 0.226 6 11.218 0.460 0.218 1.979 1.979 1.975 1.976 1.972 0.007 0.003 0.002 0.003 0.008 0.235 0.181 0.219 13 11.217 0.359 0.237 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 11.225 0.394 0.215 1.984 1.974 1.977 1.983 1.973 0.003 0.006 0.007 0.004 0.005 0.235 0.240 0.224 17 11.212 0.376 0.223 1.983 1.974 1.978 1.983 1.973 0.003 0.006 0.007 0.003 0.005 0.240 0.240 0.219 19 11.213 0.405 0.211 1.982 1.975 1.975 1.980 1.974 0.004 0.006 0.007 0.006 0.005 0.217 0.238 0.227 21 11.218 0.360 0.236 1.983 1.973 1.977 1.982 1.973 0.002 0.006 0.007 0.004 0.005 0.245 0.245 0.220 23 11.213 0.406 0.209 1.982 1.975 1.975 1.981 1.974 0.004 0.006 0.007 0.006 0.006 0.218 0.238 0.226 25 11.210 0.360 0.240 1.979 1.975 1.977 1.980 1.974 0.005 0.004 0.005 0.004 0.007 0.244 0.227 0.228 26 11.205 0.376 0.222 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.237 0.227 0.229 27 11.195 0.368 0.226 1.981 1.974 1.977 1.979 1.975 0.004 0.005 0.006 0.005 0.006 0.233 0.228 0.227 28 11.206 0.383 0.218 1.981 1.974 1.978 1.981 1.975 0.005 0.005 0.006 0.004 0.006 0.237 0.226 0.227 29 11.210 0.356 0.243 1.979 1.974 1.977 1.981 1.974 0.005 0.004 0.005 0.004 0.007 0.246 0.226 0.229 30 11.204 0.380 0.219 1.981 1.974 1.978 1.981 1.975 0.005 0.005 0.006 0.004 0.006 0.237 0.226 0.228 37 11.194 0.382 0.214 1.983 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.229 0.230 0.223 39 11.215 0.413 0.199 1.983 1.975 1.975 1.981 1.975 0.004 0.007 0.007 0.005 0.006 0.226 0.231 0.228 41 11.196 0.387 0.212 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.228 0.230 0.224 43 11.205 0.395 0.208 1.983 1.975 1.974 1.981 1.976 0.003 0.006 0.007 0.005 0.005 0.226 0.232 0.228 45 11.198 0.387 0.212 1.982 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.229 0.231 0.223 47 11.218 0.415 0.199 1.983 1.975 1.975 1.981 1.975 0.004 0.007 0.007 0.005 0.006 0.226 0.231 0.229 49 11.172 0.323 0.247 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.236 0.230 0.225 50 11.173 0.334 0.240 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.234 0.229 0.224 51 11.171 0.324 0.246 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.236 0.230 0.225 52 11.171 0.329 0.243 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.229 0.224 53 11.178 0.330 0.244 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.238 0.229 0.226 54 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 0.234 0.229 0.224 61 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 0.229 63 11.153 0.310 0.251 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.227 0.229 65 11.152 0.306 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.230 67 11.154 0.309 0.252 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.227 0.230 69 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 0.229 71 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 0.227 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 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 77 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 78 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 85 11.210 0.480 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 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 93 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.778 1.896 -0.051 1.697 1.852 1.654 -0.084 -0.139 -0.078 0.007 0.006 0.006 0.006 0.005 8 6.781 1.886 -0.047 1.704 1.855 1.650 -0.084 -0.138 -0.076 0.007 0.006 0.007 0.007 0.006 9 6.777 1.854 -0.039 1.754 1.769 1.707 -0.095 -0.106 -0.096 0.006 0.004 0.008 0.005 0.007 10 6.777 1.890 -0.049 1.702 1.858 1.643 -0.083 -0.137 -0.080 0.008 0.006 0.006 0.007 0.005 11 6.779 1.894 -0.050 1.696 1.857 1.654 -0.085 -0.140 -0.078 0.007 0.006 0.006 0.006 0.005 12 6.779 1.887 -0.047 1.703 1.854 1.648 -0.084 -0.138 -0.076 0.007 0.006 0.006 0.007 0.005 14 6.809 1.872 -0.050 1.698 1.758 1.801 -0.089 -0.105 -0.113 0.009 0.007 0.005 0.008 0.006 16 6.806 1.872 -0.049 1.723 1.747 1.785 -0.095 -0.102 -0.109 0.008 0.006 0.005 0.008 0.007 18 6.810 1.871 -0.049 1.735 1.735 1.789 -0.094 -0.100 -0.112 0.008 0.006 0.005 0.008 0.007 20 6.797 1.872 -0.048 1.734 1.747 1.761 -0.096 -0.102 -0.104 0.008 0.006 0.005 0.008 0.007 22 6.812 1.873 -0.051 1.696 1.762 1.804 -0.087 -0.106 -0.114 0.009 0.007 0.006 0.008 0.007 24 6.797 1.872 -0.048 1.734 1.746 1.762 -0.096 -0.102 -0.105 0.008 0.006 0.005 0.008 0.007 31 6.810 1.863 -0.045 1.762 1.745 1.763 -0.103 -0.105 -0.104 0.008 0.006 0.006 0.008 0.006 32 6.796 1.865 -0.044 1.756 1.731 1.762 -0.102 -0.103 -0.101 0.007 0.006 0.006 0.008 0.005 33 6.804 1.863 -0.044 1.762 1.740 1.759 -0.102 -0.105 -0.102 0.007 0.006 0.006 0.008 0.005 34 6.799 1.865 -0.044 1.766 1.719 1.769 -0.104 -0.101 -0.104 0.007 0.006 0.006 0.008 0.006 35 6.809 1.863 -0.045 1.762 1.745 1.762 -0.103 -0.105 -0.104 0.008 0.006 0.006 0.008 0.006 36 6.797 1.865 -0.044 1.766 1.718 1.768 -0.104 -0.101 -0.104 0.007 0.006 0.006 0.008 0.006 38 6.823 1.860 -0.044 1.755 1.759 1.772 -0.100 -0.104 -0.110 0.008 0.007 0.006 0.008 0.006 40 6.813 1.859 -0.042 1.754 1.752 1.769 -0.100 -0.103 -0.108 0.008 0.006 0.006 0.008 0.006 42 6.820 1.859 -0.044 1.753 1.759 1.772 -0.100 -0.104 -0.110 0.008 0.007 0.006 0.008 0.006 44 6.820 1.859 -0.043 1.758 1.753 1.774 -0.101 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 46 6.810 1.858 -0.042 1.734 1.763 1.774 -0.096 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 48 6.815 1.859 -0.043 1.755 1.753 1.769 -0.101 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 55 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 56 6.831 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 6.835 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 58 6.834 1.858 -0.046 1.772 1.750 1.783 -0.107 -0.105 -0.108 0.008 0.007 0.006 0.008 0.006 59 6.837 1.858 -0.046 1.772 1.755 1.784 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 60 6.830 1.858 -0.045 1.770 1.747 1.783 -0.106 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 62 6.842 1.859 -0.048 1.768 1.778 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 6.844 1.859 -0.047 1.768 1.784 1.771 -0.106 -0.112 -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 1.778 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 1.772 -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 1.815 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 82 6.834 1.870 -0.051 1.764 1.721 1.815 -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 1.721 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 1.876 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 -0.083 -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 2.549 1.702 0.009 0.108 0.351 0.149 0.012 0.026 0.026 0.010 0.041 0.047 0.055 0.013 mulliken: Qtot = 867.000 cgvc: Finished line minimization 12. Mean atomic displacement = 0.0274 * Maximum dynamic memory allocated = 899 MB siesta: ============================== Begin CG move = 38 ============================== outcoor: Atomic coordinates (fractional): 1.00485133 0.66165051 0.37571900 1 1 Zn 0.50727683 0.66378174 0.37793091 1 2 Zn 1.01724309 0.32881912 0.37722410 1 3 Zn 0.47946213 0.32851175 0.36354357 1 4 Zn 1.00472611 0.99612639 0.37609432 1 5 Zn 0.50818677 0.99342857 0.37821092 1 6 Zn 0.68744360 0.65923446 0.39106709 2 7 O 0.18492017 0.66072737 0.38790951 2 8 O 0.66257925 0.32905190 0.39027129 2 9 O 0.19872913 0.32926696 0.38541164 2 10 O 0.68781364 0.99769406 0.39091363 2 11 O 0.18525964 0.99710563 0.38798822 2 12 O 0.23595241 0.15841780 0.35244138 1 13 Zn 0.43081788 0.14769312 0.34602260 2 14 O 0.73588541 0.82833008 0.35667493 1 15 Zn 0.92880916 0.82902110 0.35018288 2 16 O 0.23507840 0.82871025 0.35590342 1 17 Zn 0.43057569 0.82861670 0.35305714 2 18 O 0.73629139 0.49884466 0.35472462 1 19 Zn 0.92868671 0.49054243 0.35190525 2 20 O 0.23628076 0.50041471 0.35237909 1 21 Zn 0.43112917 0.50937094 0.34599436 2 22 O 0.73572737 0.15865820 0.35480839 1 23 Zn 0.92871652 0.16843730 0.35187257 2 24 O 0.49335079 0.15193947 0.28015997 1 25 Zn 0.99232384 0.82827265 0.28415383 1 26 Zn 0.49194936 0.82700573 0.28672300 1 27 Zn 0.98865425 0.49521710 0.28459348 1 28 Zn 0.49341007 0.49671706 0.28012681 1 29 Zn 0.98817608 0.16222841 0.28481266 1 30 Zn 0.18192672 0.16174103 0.28645868 2 31 O 0.68431588 0.82895036 0.28930598 2 32 O 0.18438710 0.82833976 0.28861621 2 33 O 0.68623249 0.49310068 0.28877576 2 34 O 0.18243741 0.49597055 0.28629067 2 35 O 0.68581803 0.16432383 0.28880104 2 36 O 0.23454904 0.99365020 0.25203399 1 37 Zn 0.42871490 0.98570470 0.25132280 2 38 O 0.73437102 0.66197324 0.25233459 1 39 Zn 0.92975301 0.66188296 0.25234835 2 40 O 0.23521060 0.66310722 0.25199216 1 41 Zn 0.43124418 0.66566399 0.25162753 2 42 O 0.73611016 0.32838114 0.25178195 1 43 Zn 0.93176629 0.32874427 0.25214343 2 44 O 0.23448424 0.32837699 0.25186190 1 45 Zn 0.43140046 0.32529877 0.25207670 2 46 O 0.73511172 0.99482725 0.25236823 1 47 Zn 0.93102784 0.99547376 0.25236396 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 0.60551698 0.33946028 0.44664375 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 1.0173 D Electric field for dipole correction = -0.000000 -0.000000 -0.000490 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.3969 -92230.1454 -92230.1538 0.0203 -3.4990 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: 2 -92230.4303 -92230.3701 -92230.3785 0.0190 -3.4438 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: 3 -92230.3911 -92230.2618 -92230.2704 0.0106 -3.4714 Dipole moment in unit cell = 0.0000 0.0000 1.1075 D Electric field for dipole correction = -0.000000 -0.000000 -0.000534 Ry/Bohr/e siesta: 4 -92230.3903 -92230.2945 -92230.3029 0.0080 -3.4722 Dipole moment in unit cell = 0.0000 0.0000 0.9712 D Electric field for dipole correction = -0.000000 -0.000000 -0.000468 Ry/Bohr/e siesta: 5 -92230.3892 -92230.3419 -92230.3504 0.0042 -3.4802 Dipole moment in unit cell = 0.0000 0.0000 1.1097 D Electric field for dipole correction = -0.000000 -0.000000 -0.000535 Ry/Bohr/e siesta: 6 -92230.3879 -92230.3665 -92230.3749 0.0026 -3.4895 Dipole moment in unit cell = 0.0000 0.0000 1.0933 D Electric field for dipole correction = -0.000000 -0.000000 -0.000527 Ry/Bohr/e siesta: 7 -92230.3880 -92230.3679 -92230.3763 0.0028 -3.4887 Dipole moment in unit cell = 0.0000 0.0000 1.0498 D Electric field for dipole correction = -0.000000 -0.000000 -0.000506 Ry/Bohr/e siesta: 8 -92230.3874 -92230.3828 -92230.3912 0.0009 -3.4864 Dipole moment in unit cell = 0.0000 0.0000 1.0575 D Electric field for dipole correction = -0.000000 -0.000000 -0.000510 Ry/Bohr/e siesta: 9 -92230.3874 -92230.3829 -92230.3914 0.0008 -3.4866 Dipole moment in unit cell = 0.0000 0.0000 1.0645 D Electric field for dipole correction = -0.000000 -0.000000 -0.000513 Ry/Bohr/e siesta: 10 -92230.3873 -92230.3854 -92230.3939 0.0003 -3.4866 Dipole moment in unit cell = 0.0000 0.0000 1.0635 D Electric field for dipole correction = -0.000000 -0.000000 -0.000513 Ry/Bohr/e siesta: E_KS(eV) = -92230.3856 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.226725 -5.056194 -1.116172 ---------------------------------------- Max 1.388813 Res 0.353444 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.356213 constrained Stress-tensor-Voigt (kbar): -22.93 -32.80 -14.56 -0.17 -0.44 0.59 (Free)E + p*V (eV/cell) -92185.9306 Target enthalpy (eV/cell) -92230.3940 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 0.476 0.209 1.979 1.981 1.972 1.980 1.971 0.007 0.004 0.002 0.002 0.008 0.233 0.179 0.226 2 11.218 0.457 0.220 1.979 1.979 1.975 1.975 1.972 0.007 0.004 0.002 0.003 0.008 0.236 0.182 0.219 3 11.240 0.488 0.207 1.978 1.982 1.972 1.978 1.970 0.007 0.003 0.002 0.004 0.008 0.233 0.178 0.230 4 11.250 0.416 0.285 1.976 1.976 1.964 1.981 1.966 0.009 0.007 0.003 0.003 0.010 0.245 0.202 0.208 5 11.233 0.482 0.206 1.979 1.981 1.973 1.980 1.971 0.007 0.004 0.002 0.002 0.008 0.233 0.178 0.226 6 11.217 0.459 0.218 1.979 1.980 1.975 1.976 1.972 0.007 0.003 0.002 0.003 0.008 0.235 0.181 0.219 13 11.219 0.361 0.236 1.983 1.973 1.977 1.982 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.245 0.220 15 11.227 0.395 0.215 1.984 1.974 1.977 1.983 1.973 0.003 0.006 0.007 0.004 0.005 0.236 0.240 0.225 17 11.211 0.374 0.224 1.983 1.974 1.978 1.983 1.973 0.003 0.006 0.007 0.004 0.005 0.240 0.240 0.219 19 11.211 0.402 0.212 1.982 1.975 1.975 1.980 1.974 0.004 0.006 0.007 0.006 0.005 0.217 0.237 0.227 21 11.218 0.361 0.236 1.983 1.973 1.977 1.982 1.973 0.002 0.006 0.007 0.004 0.005 0.245 0.245 0.220 23 11.212 0.405 0.210 1.982 1.975 1.975 1.981 1.974 0.004 0.006 0.007 0.006 0.006 0.218 0.238 0.226 25 11.212 0.366 0.236 1.979 1.975 1.977 1.980 1.974 0.005 0.004 0.005 0.004 0.007 0.244 0.227 0.228 26 11.208 0.383 0.218 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.227 0.229 27 11.201 0.377 0.222 1.981 1.974 1.977 1.979 1.975 0.004 0.005 0.006 0.005 0.006 0.233 0.227 0.227 28 11.208 0.389 0.215 1.981 1.974 1.978 1.981 1.975 0.005 0.005 0.006 0.004 0.006 0.237 0.225 0.228 29 11.212 0.363 0.239 1.979 1.975 1.977 1.980 1.974 0.005 0.004 0.005 0.004 0.007 0.245 0.226 0.228 30 11.207 0.387 0.215 1.981 1.974 1.978 1.981 1.975 0.005 0.005 0.006 0.004 0.006 0.237 0.225 0.228 37 11.192 0.381 0.214 1.983 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.229 0.230 0.223 39 11.214 0.410 0.201 1.984 1.975 1.974 1.981 1.975 0.003 0.007 0.007 0.005 0.006 0.226 0.231 0.228 41 11.196 0.385 0.212 1.983 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.229 0.230 0.224 43 11.205 0.393 0.210 1.983 1.975 1.974 1.981 1.976 0.003 0.006 0.007 0.005 0.005 0.226 0.232 0.228 45 11.198 0.389 0.210 1.982 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.229 0.231 0.223 47 11.218 0.414 0.200 1.983 1.975 1.975 1.981 1.975 0.003 0.007 0.007 0.005 0.006 0.226 0.231 0.230 49 11.173 0.325 0.246 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.237 0.229 0.224 50 11.175 0.336 0.239 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.234 0.229 0.224 51 11.172 0.326 0.245 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.236 0.230 0.224 52 11.171 0.331 0.242 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.229 0.224 53 11.179 0.331 0.243 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.238 0.229 0.226 54 11.174 0.335 0.240 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.234 0.229 0.224 61 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 0.229 63 11.153 0.309 0.252 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.226 0.227 0.229 65 11.152 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 0.226 0.230 67 11.153 0.308 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.227 0.230 69 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 0.229 71 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 0.227 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 11.193 0.339 0.235 1.980 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 0.169 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 0.481 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 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.776 1.898 -0.051 1.699 1.846 1.654 -0.085 -0.138 -0.078 0.007 0.006 0.006 0.006 0.005 8 6.779 1.887 -0.047 1.704 1.852 1.649 -0.083 -0.137 -0.077 0.007 0.006 0.007 0.007 0.005 9 6.783 1.855 -0.040 1.754 1.781 1.703 -0.095 -0.110 -0.095 0.006 0.004 0.008 0.005 0.007 10 6.778 1.890 -0.050 1.703 1.860 1.642 -0.083 -0.136 -0.080 0.008 0.006 0.006 0.007 0.005 11 6.778 1.896 -0.051 1.698 1.851 1.653 -0.085 -0.139 -0.077 0.007 0.006 0.006 0.007 0.005 12 6.777 1.888 -0.047 1.703 1.852 1.647 -0.083 -0.137 -0.076 0.007 0.006 0.006 0.007 0.005 14 6.810 1.873 -0.051 1.699 1.757 1.802 -0.089 -0.105 -0.113 0.009 0.007 0.006 0.008 0.006 16 6.807 1.872 -0.049 1.724 1.749 1.784 -0.095 -0.103 -0.109 0.008 0.006 0.005 0.008 0.007 18 6.811 1.871 -0.049 1.733 1.738 1.788 -0.094 -0.101 -0.111 0.008 0.006 0.005 0.008 0.007 20 6.800 1.872 -0.049 1.735 1.749 1.762 -0.096 -0.103 -0.104 0.008 0.006 0.005 0.008 0.007 22 6.810 1.873 -0.051 1.698 1.758 1.802 -0.089 -0.105 -0.113 0.009 0.007 0.006 0.008 0.007 24 6.799 1.872 -0.049 1.735 1.747 1.763 -0.096 -0.102 -0.105 0.008 0.006 0.005 0.008 0.007 31 6.807 1.862 -0.044 1.761 1.743 1.763 -0.102 -0.105 -0.104 0.008 0.006 0.006 0.008 0.006 32 6.793 1.864 -0.043 1.756 1.729 1.759 -0.102 -0.103 -0.101 0.007 0.006 0.006 0.008 0.005 33 6.801 1.863 -0.044 1.762 1.738 1.757 -0.102 -0.105 -0.102 0.007 0.006 0.006 0.008 0.005 34 6.799 1.865 -0.044 1.767 1.719 1.769 -0.104 -0.101 -0.104 0.007 0.006 0.006 0.008 0.005 35 6.807 1.862 -0.044 1.761 1.744 1.762 -0.102 -0.105 -0.104 0.008 0.006 0.006 0.008 0.006 36 6.798 1.865 -0.044 1.766 1.718 1.768 -0.104 -0.100 -0.104 0.007 0.006 0.006 0.008 0.006 38 6.822 1.860 -0.045 1.756 1.760 1.770 -0.100 -0.105 -0.109 0.008 0.007 0.006 0.008 0.006 40 6.814 1.859 -0.043 1.755 1.752 1.769 -0.100 -0.104 -0.107 0.008 0.006 0.006 0.008 0.006 42 6.819 1.859 -0.044 1.753 1.758 1.771 -0.100 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 44 6.819 1.859 -0.043 1.756 1.751 1.775 -0.101 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 46 6.810 1.858 -0.042 1.735 1.765 1.772 -0.097 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 48 6.814 1.859 -0.043 1.754 1.752 1.769 -0.100 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 55 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 56 6.832 1.858 -0.046 1.770 1.748 1.785 -0.106 -0.105 -0.108 0.008 0.007 0.006 0.008 0.006 57 6.835 1.858 -0.046 1.771 1.755 1.782 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.834 1.859 -0.046 1.773 1.750 1.784 -0.107 -0.105 -0.108 0.008 0.007 0.006 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 6.831 1.859 -0.046 1.771 1.747 1.784 -0.106 -0.105 -0.108 0.008 0.007 0.006 0.008 0.006 62 6.842 1.859 -0.048 1.768 1.778 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 6.844 1.859 -0.047 1.768 1.783 1.771 -0.106 -0.112 -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 1.778 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 1.870 -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 1.815 -0.108 -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 -0.108 -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 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 90 6.776 1.865 -0.038 1.712 1.876 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 -0.083 -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 2.541 1.690 0.009 0.110 0.357 0.144 0.013 0.024 0.025 0.009 0.042 0.048 0.056 0.013 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 900 MB siesta: ============================== Begin CG move = 39 ============================== outcoor: Atomic coordinates (fractional): 1.00455871 0.66171557 0.37605739 1 1 Zn 0.50771855 0.66360132 0.37792658 1 2 Zn 1.01790439 0.32891900 0.37758796 1 3 Zn 0.47777410 0.32746275 0.36502663 1 4 Zn 1.00458954 0.99609495 0.37657773 1 5 Zn 0.50924489 0.99313398 0.37827865 1 6 Zn 0.68773533 0.65927149 0.39155719 2 7 O 0.18570990 0.66124988 0.38841810 2 8 O 0.66470622 0.32935303 0.39002632 2 9 O 0.19900650 0.32964355 0.38539500 2 10 O 0.68814042 0.99769484 0.39141759 2 11 O 0.18599084 0.99659577 0.38841655 2 12 O 0.23614127 0.15817750 0.35260824 1 13 Zn 0.43096036 0.14846587 0.34622468 2 14 O 0.73671439 0.82837610 0.35706478 1 15 Zn 0.92845228 0.82910647 0.35068220 2 16 O 0.23545451 0.82891681 0.35620821 1 17 Zn 0.43050001 0.82875841 0.35380326 2 18 O 0.73707290 0.50001467 0.35440091 1 19 Zn 0.92886016 0.49063198 0.35259736 2 20 O 0.23629101 0.50156280 0.35255380 1 21 Zn 0.43105589 0.51004821 0.34614660 2 22 O 0.73634439 0.15772899 0.35459113 1 23 Zn 0.92882490 0.16889929 0.35253603 2 24 O 0.49310163 0.15188796 0.28021277 1 25 Zn 0.99161200 0.82810166 0.28427068 1 26 Zn 0.49108175 0.82708036 0.28689749 1 27 Zn 0.98685681 0.49519829 0.28485577 1 28 Zn 0.49305602 0.49672979 0.28018993 1 29 Zn 0.98614387 0.16207680 0.28517498 1 30 Zn 0.18096332 0.16120207 0.28652847 2 31 O 0.68373382 0.82881851 0.28942437 2 32 O 0.18421266 0.82798878 0.28891514 2 33 O 0.68609461 0.49295929 0.28869789 2 34 O 0.18157787 0.49614532 0.28634774 2 35 O 0.68551327 0.16385075 0.28870633 2 36 O 0.23481737 0.99350850 0.25213317 1 37 Zn 0.42709586 0.98550632 0.25134335 2 38 O 0.73432050 0.66237247 0.25205722 1 39 Zn 0.92833391 0.66174077 0.25245402 2 40 O 0.23457458 0.66295918 0.25207229 1 41 Zn 0.43000904 0.66549387 0.25164288 2 42 O 0.73528392 0.32823102 0.25177148 1 43 Zn 0.93107323 0.32860675 0.25222100 2 44 O 0.23441595 0.32823777 0.25206653 1 45 Zn 0.43032867 0.32522572 0.25210715 2 46 O 0.73418212 0.99431682 0.25218625 1 47 Zn 0.92995403 0.99515270 0.25248200 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 0.61513237 0.34004895 0.44665714 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 0.9949 D Electric field for dipole correction = -0.000000 -0.000000 -0.000480 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.4175 -92230.1631 -92230.1716 0.0227 -3.5127 Dipole moment in unit cell = 0.0000 0.0000 0.4208 D Electric field for dipole correction = -0.000000 -0.000000 -0.000203 Ry/Bohr/e siesta: 2 -92230.4694 -92230.3909 -92230.3993 0.0197 -3.4481 Dipole moment in unit cell = 0.0000 0.0000 0.8165 D Electric field for dipole correction = -0.000000 -0.000000 -0.000394 Ry/Bohr/e siesta: 3 -92230.4109 -92230.2507 -92230.2594 0.0137 -3.4864 Dipole moment in unit cell = 0.0000 0.0000 0.8464 D Electric field for dipole correction = -0.000000 -0.000000 -0.000408 Ry/Bohr/e siesta: 4 -92230.4123 -92230.2945 -92230.3030 0.0096 -3.4803 Dipole moment in unit cell = 0.0000 0.0000 1.1162 D Electric field for dipole correction = -0.000000 -0.000000 -0.000538 Ry/Bohr/e siesta: 5 -92230.4106 -92230.3377 -92230.3462 0.0080 -3.4905 Dipole moment in unit cell = 0.0000 0.0000 1.0042 D Electric field for dipole correction = -0.000000 -0.000000 -0.000484 Ry/Bohr/e siesta: 6 -92230.4087 -92230.3572 -92230.3657 0.0049 -3.4948 Dipole moment in unit cell = 0.0000 0.0000 0.9706 D Electric field for dipole correction = -0.000000 -0.000000 -0.000468 Ry/Bohr/e siesta: 7 -92230.4088 -92230.3886 -92230.3971 0.0038 -3.5002 Dipole moment in unit cell = 0.0000 0.0000 0.9675 D Electric field for dipole correction = -0.000000 -0.000000 -0.000466 Ry/Bohr/e siesta: 8 -92230.4081 -92230.4030 -92230.4114 0.0008 -3.4985 Dipole moment in unit cell = 0.0000 0.0000 0.9562 D Electric field for dipole correction = -0.000000 -0.000000 -0.000461 Ry/Bohr/e siesta: 9 -92230.4080 -92230.4038 -92230.4122 0.0008 -3.4983 Dipole moment in unit cell = 0.0000 0.0000 0.9561 D Electric field for dipole correction = -0.000000 -0.000000 -0.000461 Ry/Bohr/e siesta: 10 -92230.4081 -92230.4063 -92230.4147 0.0003 -3.4982 Dipole moment in unit cell = 0.0000 0.0000 0.9629 D Electric field for dipole correction = -0.000000 -0.000000 -0.000464 Ry/Bohr/e siesta: E_KS(eV) = -92230.4063 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.093943 -4.704154 -1.333831 ---------------------------------------- Max 1.388782 Res 0.361082 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.564616 constrained Stress-tensor-Voigt (kbar): -22.84 -32.30 -13.84 -0.28 -0.68 0.74 (Free)E + p*V (eV/cell) -92186.7820 Target enthalpy (eV/cell) -92230.4148 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 0.478 0.208 1.979 1.981 1.972 1.980 1.971 0.007 0.004 0.002 0.002 0.008 0.233 0.178 0.227 2 11.215 0.453 0.221 1.978 1.979 1.974 1.975 1.972 0.007 0.004 0.002 0.003 0.008 0.236 0.181 0.219 3 11.236 0.483 0.209 1.978 1.982 1.972 1.978 1.969 0.007 0.003 0.002 0.004 0.008 0.232 0.178 0.229 4 11.255 0.441 0.269 1.977 1.975 1.965 1.982 1.966 0.009 0.007 0.003 0.003 0.010 0.244 0.198 0.208 5 11.234 0.485 0.205 1.979 1.982 1.973 1.981 1.971 0.007 0.004 0.002 0.002 0.008 0.232 0.177 0.226 6 11.215 0.458 0.219 1.979 1.980 1.974 1.975 1.972 0.007 0.003 0.002 0.004 0.008 0.234 0.181 0.219 13 11.221 0.364 0.234 1.983 1.973 1.977 1.982 1.973 0.002 0.007 0.007 0.003 0.005 0.245 0.245 0.220 15 11.230 0.396 0.215 1.984 1.974 1.978 1.983 1.973 0.003 0.006 0.007 0.004 0.005 0.237 0.240 0.226 17 11.210 0.371 0.225 1.983 1.974 1.978 1.982 1.973 0.003 0.006 0.007 0.004 0.005 0.241 0.241 0.219 19 11.210 0.400 0.213 1.983 1.975 1.975 1.980 1.974 0.004 0.006 0.007 0.006 0.005 0.218 0.237 0.226 21 11.219 0.362 0.235 1.983 1.973 1.977 1.982 1.973 0.002 0.006 0.007 0.004 0.005 0.245 0.245 0.221 23 11.212 0.404 0.210 1.983 1.975 1.975 1.981 1.974 0.004 0.006 0.007 0.006 0.005 0.218 0.237 0.226 25 11.214 0.372 0.233 1.979 1.976 1.977 1.980 1.974 0.005 0.004 0.005 0.004 0.007 0.243 0.227 0.227 26 11.211 0.391 0.214 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 11.207 0.386 0.218 1.981 1.974 1.978 1.979 1.975 0.004 0.005 0.006 0.005 0.006 0.233 0.227 0.228 28 11.211 0.395 0.211 1.981 1.974 1.978 1.981 1.975 0.005 0.005 0.006 0.004 0.006 0.237 0.225 0.228 29 11.213 0.370 0.234 1.979 1.975 1.977 1.980 1.974 0.005 0.005 0.005 0.004 0.007 0.244 0.227 0.227 30 11.210 0.394 0.212 1.981 1.974 1.978 1.981 1.975 0.005 0.005 0.006 0.004 0.006 0.236 0.225 0.228 37 11.191 0.379 0.215 1.983 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.229 0.230 0.223 39 11.212 0.407 0.203 1.984 1.975 1.974 1.981 1.975 0.003 0.006 0.007 0.005 0.006 0.226 0.232 0.229 41 11.195 0.384 0.213 1.983 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.229 0.230 0.224 43 11.204 0.391 0.211 1.983 1.975 1.974 1.981 1.976 0.003 0.006 0.007 0.005 0.005 0.227 0.232 0.228 45 11.198 0.391 0.209 1.982 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.229 0.231 0.222 47 11.218 0.412 0.202 1.984 1.975 1.974 1.981 1.975 0.003 0.007 0.007 0.005 0.006 0.226 0.232 0.230 49 11.174 0.327 0.246 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.005 0.004 0.006 0.237 0.229 0.224 50 11.176 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 0.327 0.244 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.236 0.230 0.224 52 11.171 0.332 0.240 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.233 0.229 0.224 53 11.180 0.333 0.243 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.238 0.230 0.225 54 11.175 0.337 0.238 1.980 1.975 1.977 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.229 0.225 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 11.153 0.309 0.252 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.226 0.227 0.230 65 11.152 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 0.226 0.230 67 11.153 0.308 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.226 0.227 0.230 69 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 0.229 71 11.152 0.308 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.226 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 11.194 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 0.244 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 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 87 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 91 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.223 0.169 0.229 93 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.774 1.899 -0.052 1.700 1.840 1.655 -0.085 -0.137 -0.078 0.007 0.006 0.006 0.007 0.005 8 6.776 1.888 -0.047 1.703 1.848 1.649 -0.083 -0.137 -0.077 0.007 0.006 0.007 0.007 0.005 9 6.787 1.856 -0.040 1.753 1.793 1.698 -0.095 -0.113 -0.093 0.006 0.004 0.008 0.005 0.006 10 6.779 1.890 -0.050 1.703 1.862 1.641 -0.084 -0.136 -0.079 0.008 0.006 0.006 0.007 0.005 11 6.777 1.897 -0.051 1.701 1.846 1.653 -0.085 -0.139 -0.077 0.007 0.006 0.006 0.007 0.005 12 6.774 1.888 -0.047 1.702 1.850 1.646 -0.083 -0.137 -0.077 0.007 0.006 0.006 0.006 0.005 14 6.810 1.874 -0.051 1.700 1.756 1.802 -0.088 -0.104 -0.113 0.009 0.007 0.006 0.008 0.006 16 6.808 1.872 -0.049 1.724 1.751 1.782 -0.095 -0.104 -0.108 0.008 0.006 0.005 0.008 0.007 18 6.811 1.871 -0.049 1.732 1.741 1.787 -0.093 -0.102 -0.111 0.008 0.006 0.005 0.008 0.007 20 6.802 1.872 -0.049 1.735 1.751 1.763 -0.096 -0.104 -0.105 0.008 0.006 0.005 0.008 0.007 22 6.808 1.873 -0.050 1.700 1.755 1.801 -0.090 -0.104 -0.112 0.009 0.007 0.006 0.008 0.006 24 6.801 1.872 -0.049 1.736 1.748 1.764 -0.096 -0.103 -0.105 0.008 0.006 0.005 0.008 0.007 31 6.803 1.862 -0.043 1.759 1.741 1.762 -0.102 -0.104 -0.104 0.007 0.006 0.006 0.008 0.005 32 6.789 1.864 -0.042 1.755 1.727 1.757 -0.101 -0.102 -0.100 0.007 0.006 0.006 0.008 0.005 33 6.798 1.863 -0.043 1.763 1.736 1.754 -0.102 -0.104 -0.101 0.007 0.006 0.006 0.008 0.005 34 6.799 1.865 -0.044 1.767 1.718 1.769 -0.104 -0.100 -0.104 0.007 0.006 0.006 0.008 0.005 35 6.804 1.862 -0.044 1.759 1.742 1.761 -0.101 -0.104 -0.104 0.007 0.006 0.006 0.008 0.006 36 6.798 1.865 -0.044 1.767 1.719 1.767 -0.104 -0.100 -0.104 0.007 0.006 0.006 0.008 0.006 38 6.822 1.861 -0.045 1.758 1.761 1.767 -0.101 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 40 6.814 1.859 -0.043 1.755 1.753 1.767 -0.101 -0.104 -0.107 0.008 0.006 0.006 0.008 0.006 42 6.817 1.859 -0.043 1.753 1.757 1.770 -0.100 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 44 6.818 1.860 -0.043 1.755 1.750 1.776 -0.101 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 46 6.810 1.859 -0.043 1.735 1.766 1.770 -0.097 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 48 6.812 1.859 -0.043 1.753 1.750 1.769 -0.100 -0.104 -0.107 0.008 0.006 0.006 0.008 0.006 55 6.835 1.858 -0.046 1.770 1.756 1.782 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.833 1.859 -0.046 1.771 1.748 1.786 -0.107 -0.105 -0.109 0.008 0.007 0.006 0.008 0.006 57 6.835 1.858 -0.046 1.771 1.755 1.781 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.834 1.859 -0.046 1.773 1.749 1.784 -0.107 -0.105 -0.108 0.008 0.007 0.006 0.008 0.006 59 6.836 1.858 -0.046 1.770 1.757 1.782 -0.106 -0.107 -0.109 0.008 0.007 0.006 0.008 0.006 60 6.832 1.859 -0.046 1.772 1.747 1.784 -0.107 -0.105 -0.108 0.008 0.007 0.006 0.008 0.006 62 6.842 1.859 -0.048 1.767 1.778 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 1.768 1.779 1.772 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.844 1.859 -0.048 1.768 1.783 1.771 -0.106 -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 1.768 1.778 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 1.870 -0.051 1.763 1.719 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 -0.108 -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 -0.108 -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 2.534 1.679 0.010 0.112 0.364 0.140 0.013 0.023 0.025 0.008 0.043 0.048 0.056 0.013 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 900 MB siesta: ============================== Begin CG move = 40 ============================== outcoor: Atomic coordinates (fractional): 1.00426609 0.66178063 0.37639578 1 1 Zn 0.50816028 0.66342090 0.37792225 1 2 Zn 1.01856569 0.32901888 0.37795183 1 3 Zn 0.47608607 0.32641376 0.36650969 1 4 Zn 1.00445297 0.99606351 0.37706114 1 5 Zn 0.51030300 0.99283939 0.37834637 1 6 Zn 0.68802707 0.65930853 0.39204728 2 7 O 0.18649963 0.66177238 0.38892669 2 8 O 0.66683320 0.32965415 0.38978135 2 9 O 0.19928386 0.33002015 0.38537836 2 10 O 0.68846720 0.99769561 0.39192155 2 11 O 0.18672203 0.99608590 0.38884488 2 12 O 0.23633012 0.15793721 0.35277510 1 13 Zn 0.43110283 0.14923862 0.34642676 2 14 O 0.73754336 0.82842213 0.35745462 1 15 Zn 0.92809540 0.82919185 0.35118152 2 16 O 0.23583063 0.82912337 0.35651300 1 17 Zn 0.43042432 0.82890013 0.35454939 2 18 O 0.73785441 0.50118469 0.35407721 1 19 Zn 0.92903361 0.49072153 0.35328947 2 20 O 0.23630126 0.50271089 0.35272851 1 21 Zn 0.43098261 0.51072548 0.34629885 2 22 O 0.73696142 0.15679977 0.35437386 1 23 Zn 0.92893328 0.16936129 0.35319948 2 24 O 0.49285246 0.15183645 0.28026557 1 25 Zn 0.99090016 0.82793067 0.28438752 1 26 Zn 0.49021414 0.82715499 0.28707198 1 27 Zn 0.98505937 0.49517949 0.28511806 1 28 Zn 0.49270198 0.49674252 0.28025306 1 29 Zn 0.98411165 0.16192518 0.28553731 1 30 Zn 0.17999992 0.16066311 0.28659826 2 31 O 0.68315176 0.82868667 0.28954276 2 32 O 0.18403822 0.82763779 0.28921407 2 33 O 0.68595673 0.49281790 0.28862002 2 34 O 0.18071833 0.49632008 0.28640481 2 35 O 0.68520852 0.16337767 0.28861162 2 36 O 0.23508570 0.99336681 0.25223236 1 37 Zn 0.42547681 0.98530794 0.25136390 2 38 O 0.73426998 0.66277170 0.25177985 1 39 Zn 0.92691482 0.66159859 0.25255968 2 40 O 0.23393856 0.66281114 0.25215241 1 41 Zn 0.42877390 0.66532376 0.25165823 2 42 O 0.73445767 0.32808089 0.25176102 1 43 Zn 0.93038018 0.32846923 0.25229857 2 44 O 0.23434767 0.32809856 0.25227115 1 45 Zn 0.42925687 0.32515267 0.25213760 2 46 O 0.73325252 0.99380639 0.25200428 1 47 Zn 0.92888022 0.99483165 0.25260003 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 0.62474775 0.34063762 0.44667053 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 0.9718 D Electric field for dipole correction = -0.000000 -0.000000 -0.000468 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.3874 -92230.1313 -92230.1398 0.0259 -3.5272 Dipole moment in unit cell = -0.0000 -0.0000 -0.5195 D Electric field for dipole correction = 0.000000 0.000000 0.000250 Ry/Bohr/e siesta: 2 -92230.5145 -92230.3530 -92230.3614 0.0313 -3.4984 Dipole moment in unit cell = 0.0000 0.0000 0.7074 D Electric field for dipole correction = -0.000000 -0.000000 -0.000341 Ry/Bohr/e siesta: 3 -92230.3809 -92230.1814 -92230.1901 0.0209 -3.5092 Dipole moment in unit cell = 0.0000 0.0000 0.6389 D Electric field for dipole correction = -0.000000 -0.000000 -0.000308 Ry/Bohr/e siesta: 4 -92230.3809 -92230.2103 -92230.2187 0.0177 -3.5028 Dipole moment in unit cell = 0.0000 0.0000 0.9748 D Electric field for dipole correction = -0.000000 -0.000000 -0.000470 Ry/Bohr/e siesta: 5 -92230.3807 -92230.3057 -92230.3142 0.0088 -3.5006 Dipole moment in unit cell = 0.0000 0.0000 0.9323 D Electric field for dipole correction = -0.000000 -0.000000 -0.000449 Ry/Bohr/e siesta: 6 -92230.3806 -92230.3063 -92230.3147 0.0083 -3.4995 Dipole moment in unit cell = 0.0000 0.0000 0.8468 D Electric field for dipole correction = -0.000000 -0.000000 -0.000408 Ry/Bohr/e siesta: 7 -92230.3781 -92230.3575 -92230.3659 0.0047 -3.5120 Dipole moment in unit cell = 0.0000 0.0000 0.8645 D Electric field for dipole correction = -0.000000 -0.000000 -0.000417 Ry/Bohr/e siesta: 8 -92230.3781 -92230.3594 -92230.3678 0.0043 -3.5134 Dipole moment in unit cell = 0.0000 0.0000 0.8463 D Electric field for dipole correction = -0.000000 -0.000000 -0.000408 Ry/Bohr/e siesta: 9 -92230.3775 -92230.3733 -92230.3818 0.0008 -3.5111 Dipole moment in unit cell = 0.0000 0.0000 0.8476 D Electric field for dipole correction = -0.000000 -0.000000 -0.000409 Ry/Bohr/e siesta: 10 -92230.3775 -92230.3735 -92230.3820 0.0008 -3.5110 Dipole moment in unit cell = 0.0000 0.0000 0.8529 D Electric field for dipole correction = -0.000000 -0.000000 -0.000411 Ry/Bohr/e siesta: 11 -92230.3774 -92230.3757 -92230.3841 0.0003 -3.5113 Dipole moment in unit cell = 0.0000 0.0000 0.8577 D Electric field for dipole correction = -0.000000 -0.000000 -0.000413 Ry/Bohr/e siesta: E_KS(eV) = -92230.3763 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.695473 -4.477232 -1.767605 ---------------------------------------- Max 1.389011 Res 0.377141 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.869605 constrained Stress-tensor-Voigt (kbar): -22.57 -31.88 -13.15 -0.39 -0.90 0.87 (Free)E + p*V (eV/cell) -92187.6321 Target enthalpy (eV/cell) -92230.3848 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 0.480 0.207 1.979 1.981 1.973 1.981 1.971 0.007 0.004 0.002 0.002 0.008 0.233 0.178 0.227 2 11.212 0.450 0.222 1.978 1.979 1.974 1.975 1.972 0.007 0.004 0.002 0.003 0.008 0.236 0.181 0.219 3 11.232 0.478 0.211 1.978 1.982 1.971 1.978 1.969 0.007 0.003 0.002 0.004 0.008 0.231 0.178 0.229 4 11.260 0.464 0.253 1.977 1.975 1.966 1.982 1.967 0.008 0.007 0.003 0.003 0.010 0.244 0.194 0.207 5 11.234 0.488 0.203 1.979 1.982 1.973 1.981 1.971 0.007 0.004 0.002 0.002 0.008 0.232 0.177 0.226 6 11.214 0.457 0.220 1.979 1.980 1.974 1.975 1.971 0.007 0.003 0.002 0.004 0.008 0.234 0.181 0.219 13 11.222 0.367 0.233 1.983 1.973 1.978 1.983 1.973 0.002 0.007 0.007 0.003 0.005 0.245 0.245 0.220 15 11.232 0.397 0.216 1.983 1.975 1.978 1.982 1.973 0.003 0.006 0.007 0.004 0.005 0.237 0.240 0.226 17 11.209 0.368 0.226 1.983 1.973 1.978 1.982 1.973 0.003 0.006 0.007 0.004 0.005 0.241 0.241 0.220 19 11.210 0.398 0.214 1.983 1.975 1.975 1.980 1.975 0.004 0.006 0.007 0.006 0.005 0.218 0.237 0.226 21 11.220 0.363 0.234 1.983 1.973 1.978 1.982 1.973 0.002 0.006 0.007 0.004 0.005 0.244 0.244 0.221 23 11.212 0.404 0.211 1.983 1.975 1.975 1.981 1.974 0.004 0.006 0.007 0.006 0.005 0.218 0.237 0.225 25 11.216 0.379 0.229 1.979 1.976 1.977 1.980 1.974 0.005 0.005 0.005 0.004 0.007 0.242 0.227 0.227 26 11.215 0.398 0.211 1.980 1.975 1.978 1.980 1.975 0.005 0.005 0.006 0.005 0.007 0.236 0.225 0.229 27 11.212 0.395 0.213 1.982 1.974 1.978 1.979 1.975 0.005 0.005 0.006 0.005 0.006 0.233 0.227 0.228 28 11.214 0.401 0.208 1.981 1.974 1.978 1.981 1.975 0.005 0.005 0.006 0.004 0.007 0.237 0.224 0.228 29 11.214 0.376 0.230 1.979 1.975 1.977 1.980 1.974 0.005 0.005 0.005 0.004 0.007 0.243 0.227 0.227 30 11.212 0.401 0.208 1.982 1.974 1.978 1.981 1.975 0.005 0.005 0.006 0.004 0.006 0.236 0.224 0.228 37 11.190 0.376 0.216 1.982 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.229 0.230 0.223 39 11.211 0.404 0.205 1.984 1.975 1.974 1.981 1.975 0.003 0.006 0.007 0.005 0.005 0.226 0.232 0.229 41 11.195 0.383 0.213 1.983 1.974 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.230 0.230 0.224 43 11.204 0.389 0.212 1.984 1.974 1.974 1.981 1.976 0.003 0.006 0.007 0.005 0.005 0.227 0.232 0.228 45 11.198 0.392 0.208 1.982 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.229 0.230 0.222 47 11.219 0.410 0.203 1.984 1.975 1.974 1.981 1.975 0.003 0.007 0.007 0.005 0.005 0.227 0.232 0.231 49 11.175 0.328 0.245 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.005 0.004 0.006 0.237 0.229 0.224 50 11.177 0.341 0.237 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 0.329 0.243 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.236 0.230 0.223 52 11.171 0.334 0.239 1.980 1.975 1.976 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.228 0.225 53 11.181 0.335 0.242 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.238 0.230 0.225 54 11.176 0.340 0.237 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 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 11.152 0.308 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.226 0.228 0.230 65 11.152 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 0.226 0.229 67 11.152 0.308 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.226 0.227 0.230 69 11.152 0.308 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 11.152 0.307 0.254 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.226 0.227 0.230 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 11.194 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 0.244 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 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 87 11.210 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 89 11.210 0.481 0.191 1.981 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 0.480 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 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.772 1.901 -0.052 1.701 1.833 1.656 -0.085 -0.136 -0.078 0.007 0.006 0.006 0.007 0.005 8 6.774 1.889 -0.047 1.703 1.845 1.648 -0.082 -0.136 -0.078 0.007 0.006 0.007 0.007 0.005 9 6.791 1.857 -0.040 1.753 1.802 1.693 -0.095 -0.116 -0.092 0.006 0.004 0.008 0.005 0.006 10 6.780 1.890 -0.050 1.704 1.863 1.640 -0.084 -0.136 -0.079 0.008 0.006 0.006 0.007 0.005 11 6.776 1.899 -0.052 1.703 1.840 1.653 -0.086 -0.138 -0.076 0.007 0.006 0.007 0.007 0.005 12 6.772 1.889 -0.047 1.702 1.848 1.645 -0.082 -0.136 -0.077 0.007 0.006 0.006 0.006 0.005 14 6.811 1.875 -0.051 1.701 1.754 1.802 -0.088 -0.104 -0.113 0.009 0.007 0.006 0.008 0.006 16 6.809 1.872 -0.050 1.725 1.753 1.781 -0.096 -0.104 -0.107 0.008 0.006 0.005 0.008 0.007 18 6.812 1.871 -0.049 1.730 1.745 1.786 -0.093 -0.103 -0.110 0.008 0.006 0.005 0.008 0.007 20 6.804 1.872 -0.049 1.735 1.753 1.764 -0.096 -0.104 -0.105 0.008 0.006 0.005 0.008 0.007 22 6.805 1.873 -0.049 1.702 1.751 1.799 -0.091 -0.103 -0.111 0.008 0.007 0.006 0.008 0.006 24 6.802 1.872 -0.049 1.737 1.749 1.764 -0.097 -0.103 -0.105 0.008 0.006 0.005 0.008 0.007 31 6.800 1.862 -0.043 1.757 1.739 1.761 -0.101 -0.103 -0.104 0.007 0.006 0.006 0.007 0.005 32 6.785 1.864 -0.042 1.755 1.725 1.754 -0.101 -0.102 -0.099 0.007 0.006 0.006 0.008 0.005 33 6.796 1.863 -0.043 1.763 1.734 1.752 -0.102 -0.104 -0.101 0.007 0.006 0.006 0.008 0.005 34 6.799 1.865 -0.044 1.767 1.718 1.769 -0.104 -0.100 -0.105 0.007 0.006 0.006 0.008 0.005 35 6.802 1.862 -0.043 1.757 1.741 1.760 -0.101 -0.104 -0.104 0.007 0.006 0.006 0.007 0.005 36 6.798 1.865 -0.044 1.767 1.719 1.766 -0.104 -0.100 -0.104 0.007 0.006 0.006 0.008 0.006 38 6.822 1.861 -0.045 1.760 1.761 1.764 -0.102 -0.106 -0.107 0.008 0.006 0.006 0.008 0.006 40 6.814 1.860 -0.043 1.756 1.753 1.766 -0.101 -0.105 -0.106 0.008 0.006 0.006 0.008 0.006 42 6.816 1.859 -0.043 1.753 1.756 1.768 -0.100 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.816 1.860 -0.043 1.754 1.748 1.777 -0.100 -0.103 -0.109 0.008 0.006 0.006 0.008 0.006 46 6.810 1.859 -0.043 1.736 1.768 1.767 -0.097 -0.106 -0.107 0.008 0.007 0.006 0.008 0.006 48 6.810 1.859 -0.042 1.752 1.749 1.769 -0.100 -0.103 -0.107 0.008 0.006 0.006 0.008 0.006 55 6.834 1.858 -0.045 1.769 1.756 1.781 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.835 1.859 -0.046 1.772 1.748 1.787 -0.107 -0.105 -0.109 0.008 0.007 0.006 0.009 0.006 57 6.835 1.858 -0.046 1.771 1.755 1.781 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.835 1.859 -0.046 1.773 1.749 1.784 -0.107 -0.105 -0.109 0.008 0.007 0.006 0.008 0.006 59 6.835 1.858 -0.045 1.769 1.757 1.781 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.833 1.859 -0.046 1.773 1.747 1.785 -0.107 -0.105 -0.108 0.008 0.007 0.006 0.008 0.006 62 6.842 1.859 -0.048 1.767 1.777 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 1.768 1.779 1.772 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.844 1.859 -0.048 1.768 1.783 1.771 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.860 -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 1.768 1.778 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.843 1.860 -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 1.870 -0.051 1.763 1.719 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 1.720 1.815 -0.108 -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 -0.108 -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 2.529 1.671 0.010 0.114 0.370 0.136 0.014 0.022 0.024 0.008 0.044 0.048 0.056 0.013 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 900 MB siesta: ============================== Begin CG move = 41 ============================== outcoor: Atomic coordinates (fractional): 1.00455440 0.66171652 0.37606237 1 1 Zn 0.50772505 0.66359867 0.37792652 1 2 Zn 1.01791412 0.32892047 0.37759332 1 3 Zn 0.47774926 0.32744731 0.36504845 1 4 Zn 1.00458753 0.99609449 0.37658485 1 5 Zn 0.50926046 0.99312964 0.37827964 1 6 Zn 0.68773963 0.65927204 0.39156440 2 7 O 0.18572152 0.66125757 0.38842558 2 8 O 0.66473752 0.32935746 0.39002271 2 9 O 0.19901058 0.32964909 0.38539476 2 10 O 0.68814523 0.99769485 0.39142501 2 11 O 0.18600160 0.99658826 0.38842285 2 12 O 0.23614405 0.15817397 0.35261070 1 13 Zn 0.43096245 0.14847724 0.34622765 2 14 O 0.73672658 0.82837678 0.35707051 1 15 Zn 0.92844703 0.82910773 0.35068955 2 16 O 0.23546005 0.82891985 0.35621270 1 17 Zn 0.43049889 0.82876050 0.35381424 2 18 O 0.73708440 0.50003189 0.35439615 1 19 Zn 0.92886271 0.49063330 0.35260755 2 20 O 0.23629116 0.50157969 0.35255637 1 21 Zn 0.43105481 0.51005817 0.34614884 2 22 O 0.73635347 0.15771531 0.35458793 1 23 Zn 0.92882649 0.16890609 0.35254579 2 24 O 0.49309796 0.15188720 0.28021355 1 25 Zn 0.99160152 0.82809914 0.28427240 1 26 Zn 0.49106898 0.82708146 0.28690006 1 27 Zn 0.98683036 0.49519801 0.28485963 1 28 Zn 0.49305081 0.49672997 0.28019086 1 29 Zn 0.98611396 0.16207457 0.28518031 1 30 Zn 0.18094915 0.16119414 0.28652950 2 31 O 0.68372526 0.82881657 0.28942611 2 32 O 0.18421009 0.82798361 0.28891954 2 33 O 0.68609258 0.49295721 0.28869675 2 34 O 0.18156522 0.49614789 0.28634858 2 35 O 0.68550879 0.16384379 0.28870494 2 36 O 0.23482132 0.99350642 0.25213463 1 37 Zn 0.42707203 0.98550340 0.25134365 2 38 O 0.73431976 0.66237835 0.25205314 1 39 Zn 0.92831303 0.66173868 0.25245557 2 40 O 0.23456522 0.66295700 0.25207347 1 41 Zn 0.42999087 0.66549137 0.25164311 2 42 O 0.73527176 0.32822881 0.25177133 1 43 Zn 0.93106304 0.32860473 0.25222214 2 44 O 0.23441495 0.32823573 0.25206954 1 45 Zn 0.43031290 0.32522464 0.25210760 2 46 O 0.73416844 0.99430930 0.25218358 1 47 Zn 0.92993823 0.99514798 0.25248373 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 0.61527386 0.34005761 0.44665734 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 1.0669 D Electric field for dipole correction = -0.000000 -0.000000 -0.000514 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.4181 -92230.6187 -92230.6271 0.0293 -3.4859 Dipole moment in unit cell = 0.0000 0.0000 0.0986 D Electric field for dipole correction = -0.000000 -0.000000 -0.000048 Ry/Bohr/e siesta: 2 -92230.4805 -92230.3882 -92230.3967 0.0230 -3.5502 Dipole moment in unit cell = 0.0000 0.0000 0.6390 D Electric field for dipole correction = -0.000000 -0.000000 -0.000308 Ry/Bohr/e siesta: 3 -92230.4164 -92230.5156 -92230.5241 0.0133 -3.5115 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: 4 -92230.4130 -92230.5065 -92230.5150 0.0115 -3.5109 Dipole moment in unit cell = 0.0000 0.0000 0.9635 D Electric field for dipole correction = -0.000000 -0.000000 -0.000464 Ry/Bohr/e siesta: 5 -92230.4142 -92230.4471 -92230.4555 0.0072 -3.5186 Dipole moment in unit cell = 0.0000 0.0000 1.0939 D Electric field for dipole correction = -0.000000 -0.000000 -0.000527 Ry/Bohr/e siesta: 6 -92230.4100 -92230.4184 -92230.4268 0.0065 -3.5058 Dipole moment in unit cell = 0.0000 0.0000 0.9205 D Electric field for dipole correction = -0.000000 -0.000000 -0.000444 Ry/Bohr/e siesta: 7 -92230.4091 -92230.4099 -92230.4183 0.0049 -3.4959 Dipole moment in unit cell = 0.0000 0.0000 0.9231 D Electric field for dipole correction = -0.000000 -0.000000 -0.000445 Ry/Bohr/e siesta: 8 -92230.4085 -92230.4080 -92230.4164 0.0028 -3.4962 Dipole moment in unit cell = 0.0000 0.0000 0.9699 D Electric field for dipole correction = -0.000000 -0.000000 -0.000467 Ry/Bohr/e siesta: 9 -92230.4081 -92230.4053 -92230.4138 0.0009 -3.4983 Dipole moment in unit cell = 0.0000 0.0000 0.9642 D Electric field for dipole correction = -0.000000 -0.000000 -0.000465 Ry/Bohr/e siesta: 10 -92230.4080 -92230.4060 -92230.4145 0.0004 -3.4983 Dipole moment in unit cell = 0.0000 0.0000 0.9605 D Electric field for dipole correction = -0.000000 -0.000000 -0.000463 Ry/Bohr/e siesta: E_KS(eV) = -92230.4061 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.104522 -4.701556 -1.339151 ---------------------------------------- Max 1.389285 Res 0.361448 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.573385 constrained Stress-tensor-Voigt (kbar): -22.83 -32.30 -13.83 -0.29 -0.68 0.74 (Free)E + p*V (eV/cell) -92186.7951 Target enthalpy (eV/cell) -92230.4145 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 0.478 0.208 1.979 1.981 1.972 1.980 1.971 0.007 0.004 0.002 0.002 0.008 0.233 0.178 0.227 2 11.215 0.453 0.221 1.978 1.979 1.974 1.975 1.972 0.007 0.004 0.002 0.003 0.008 0.236 0.181 0.219 3 11.236 0.483 0.209 1.978 1.982 1.972 1.978 1.970 0.007 0.003 0.002 0.004 0.008 0.232 0.178 0.229 4 11.255 0.441 0.268 1.977 1.975 1.965 1.982 1.966 0.009 0.007 0.003 0.003 0.010 0.244 0.198 0.207 5 11.234 0.485 0.205 1.979 1.982 1.973 1.981 1.971 0.007 0.004 0.002 0.002 0.008 0.232 0.177 0.226 6 11.215 0.458 0.219 1.979 1.980 1.974 1.975 1.972 0.007 0.003 0.002 0.004 0.008 0.234 0.181 0.219 13 11.221 0.364 0.234 1.983 1.973 1.977 1.982 1.973 0.002 0.007 0.007 0.003 0.005 0.245 0.245 0.220 15 11.230 0.396 0.215 1.983 1.974 1.978 1.983 1.973 0.003 0.006 0.007 0.004 0.005 0.237 0.240 0.226 17 11.210 0.371 0.225 1.983 1.974 1.978 1.982 1.973 0.003 0.006 0.007 0.004 0.005 0.241 0.241 0.219 19 11.210 0.400 0.213 1.983 1.975 1.975 1.980 1.974 0.004 0.006 0.007 0.006 0.005 0.218 0.237 0.226 21 11.219 0.362 0.235 1.983 1.973 1.977 1.982 1.973 0.002 0.006 0.007 0.004 0.005 0.245 0.245 0.221 23 11.212 0.404 0.210 1.983 1.975 1.975 1.981 1.974 0.004 0.006 0.007 0.006 0.005 0.218 0.237 0.226 25 11.214 0.373 0.233 1.979 1.976 1.977 1.980 1.974 0.005 0.004 0.005 0.004 0.007 0.243 0.227 0.227 26 11.212 0.391 0.214 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 11.207 0.386 0.217 1.981 1.974 1.978 1.979 1.975 0.004 0.005 0.006 0.005 0.006 0.233 0.227 0.228 28 11.211 0.395 0.211 1.981 1.974 1.978 1.981 1.975 0.005 0.005 0.006 0.004 0.007 0.237 0.225 0.228 29 11.213 0.370 0.234 1.979 1.975 1.977 1.980 1.974 0.005 0.005 0.005 0.004 0.007 0.244 0.227 0.227 30 11.210 0.394 0.211 1.981 1.974 1.978 1.981 1.975 0.005 0.005 0.006 0.004 0.006 0.236 0.225 0.228 37 11.191 0.379 0.215 1.983 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.229 0.230 0.223 39 11.213 0.407 0.203 1.984 1.975 1.974 1.981 1.975 0.003 0.006 0.007 0.005 0.006 0.226 0.232 0.229 41 11.196 0.384 0.213 1.983 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.229 0.230 0.224 43 11.204 0.391 0.211 1.983 1.975 1.974 1.981 1.976 0.003 0.006 0.007 0.005 0.005 0.227 0.232 0.228 45 11.198 0.391 0.209 1.982 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.229 0.231 0.222 47 11.219 0.412 0.202 1.984 1.975 1.974 1.981 1.975 0.003 0.007 0.007 0.005 0.006 0.226 0.232 0.230 49 11.174 0.327 0.246 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.005 0.004 0.006 0.237 0.229 0.224 50 11.176 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 0.327 0.244 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.236 0.230 0.224 52 11.171 0.332 0.240 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.233 0.229 0.224 53 11.180 0.333 0.243 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.238 0.230 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 0.234 0.229 0.225 61 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 0.229 63 11.153 0.309 0.252 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.226 0.227 0.230 65 11.152 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 0.226 0.230 67 11.153 0.308 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.226 0.227 0.230 69 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 0.229 71 11.152 0.308 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.226 0.227 0.230 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 11.194 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 0.244 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 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 91 11.211 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 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.774 1.899 -0.052 1.700 1.840 1.655 -0.085 -0.137 -0.078 0.007 0.006 0.006 0.007 0.005 8 6.776 1.888 -0.047 1.703 1.848 1.649 -0.083 -0.137 -0.077 0.007 0.006 0.007 0.007 0.005 9 6.787 1.856 -0.040 1.753 1.793 1.698 -0.095 -0.113 -0.093 0.006 0.004 0.008 0.005 0.006 10 6.779 1.890 -0.050 1.703 1.862 1.641 -0.084 -0.136 -0.079 0.008 0.006 0.006 0.007 0.005 11 6.777 1.897 -0.051 1.701 1.846 1.653 -0.085 -0.139 -0.077 0.007 0.006 0.006 0.007 0.005 12 6.774 1.888 -0.047 1.702 1.850 1.646 -0.083 -0.137 -0.077 0.007 0.006 0.006 0.006 0.005 14 6.810 1.874 -0.051 1.700 1.756 1.802 -0.088 -0.104 -0.113 0.009 0.007 0.006 0.008 0.006 16 6.808 1.872 -0.050 1.724 1.751 1.782 -0.096 -0.104 -0.108 0.008 0.006 0.005 0.008 0.007 18 6.811 1.871 -0.049 1.732 1.741 1.787 -0.093 -0.102 -0.111 0.008 0.006 0.005 0.008 0.007 20 6.802 1.872 -0.049 1.735 1.752 1.763 -0.096 -0.104 -0.105 0.008 0.006 0.005 0.008 0.007 22 6.808 1.873 -0.050 1.700 1.755 1.801 -0.090 -0.104 -0.112 0.009 0.007 0.006 0.008 0.006 24 6.801 1.872 -0.049 1.736 1.749 1.764 -0.097 -0.103 -0.105 0.008 0.006 0.005 0.008 0.007 31 6.803 1.862 -0.043 1.759 1.741 1.762 -0.101 -0.104 -0.104 0.007 0.006 0.006 0.008 0.005 32 6.789 1.864 -0.043 1.755 1.727 1.757 -0.101 -0.102 -0.100 0.007 0.006 0.006 0.008 0.005 33 6.798 1.863 -0.043 1.762 1.736 1.754 -0.102 -0.104 -0.101 0.007 0.006 0.006 0.008 0.005 34 6.799 1.865 -0.044 1.767 1.719 1.769 -0.104 -0.100 -0.104 0.007 0.006 0.006 0.008 0.005 35 6.804 1.862 -0.044 1.759 1.742 1.761 -0.101 -0.104 -0.104 0.007 0.006 0.006 0.008 0.006 36 6.798 1.865 -0.044 1.767 1.719 1.767 -0.104 -0.100 -0.104 0.007 0.006 0.006 0.008 0.006 38 6.822 1.861 -0.045 1.758 1.761 1.767 -0.101 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 40 6.814 1.859 -0.043 1.755 1.753 1.767 -0.101 -0.104 -0.107 0.008 0.006 0.006 0.008 0.006 42 6.817 1.859 -0.043 1.753 1.757 1.770 -0.100 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 44 6.818 1.860 -0.043 1.755 1.750 1.776 -0.101 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 46 6.810 1.859 -0.042 1.736 1.766 1.770 -0.097 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 48 6.812 1.859 -0.043 1.753 1.750 1.769 -0.100 -0.104 -0.107 0.008 0.006 0.006 0.008 0.006 55 6.835 1.858 -0.046 1.770 1.756 1.782 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.833 1.859 -0.046 1.771 1.748 1.786 -0.107 -0.105 -0.109 0.008 0.007 0.006 0.008 0.006 57 6.835 1.858 -0.046 1.771 1.755 1.781 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.834 1.859 -0.046 1.773 1.750 1.784 -0.107 -0.105 -0.108 0.008 0.007 0.006 0.008 0.006 59 6.836 1.858 -0.046 1.770 1.757 1.782 -0.106 -0.107 -0.109 0.008 0.007 0.006 0.008 0.006 60 6.832 1.859 -0.046 1.772 1.747 1.784 -0.107 -0.105 -0.108 0.008 0.007 0.006 0.008 0.006 62 6.842 1.859 -0.048 1.767 1.778 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 1.768 1.779 1.772 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.844 1.859 -0.048 1.768 1.783 1.771 -0.106 -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 1.768 1.778 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 1.870 -0.051 1.763 1.719 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 -0.108 -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 -0.108 -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 -0.083 -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 2.534 1.679 0.010 0.112 0.364 0.140 0.013 0.023 0.025 0.008 0.043 0.048 0.056 0.013 mulliken: Qtot = 867.000 cgvc: Finished line minimization 13. Mean atomic displacement = 0.0280 * Maximum dynamic memory allocated = 901 MB siesta: ============================== Begin CG move = 42 ============================== outcoor: Atomic coordinates (fractional): 1.00520828 0.66190200 0.37665592 1 1 Zn 0.50800938 0.66306554 0.37795864 1 2 Zn 1.01786401 0.32907169 0.37760904 1 3 Zn 0.47514993 0.32791607 0.36672189 1 4 Zn 1.00521959 0.99586847 0.37707437 1 5 Zn 0.50949257 0.99345256 0.37829949 1 6 Zn 0.68779321 0.65893471 0.39184006 2 7 O 0.18550580 0.66158052 0.38881839 2 8 O 0.66673818 0.32946450 0.38954238 2 9 O 0.19988751 0.32989602 0.38538177 2 10 O 0.68869835 0.99807842 0.39172830 2 11 O 0.18572959 0.99657630 0.38868613 2 12 O 0.23561282 0.15746505 0.35263596 1 13 Zn 0.43145038 0.14918426 0.34635906 2 14 O 0.73686092 0.82831949 0.35729078 1 15 Zn 0.92850381 0.82919308 0.35118593 2 16 O 0.23580442 0.82894305 0.35631192 1 17 Zn 0.43062365 0.82902770 0.35415511 2 18 O 0.73722871 0.50171036 0.35402638 1 19 Zn 0.92925498 0.49070664 0.35318563 2 20 O 0.23568368 0.50339956 0.35256660 1 21 Zn 0.43133882 0.50879303 0.34623460 2 22 O 0.73674079 0.15672280 0.35441582 1 23 Zn 0.92893466 0.16867174 0.35318514 2 24 O 0.49296210 0.15228896 0.28032442 1 25 Zn 0.99085717 0.82803389 0.28442631 1 26 Zn 0.48968250 0.82703352 0.28703553 1 27 Zn 0.98451847 0.49502247 0.28532275 1 28 Zn 0.49295271 0.49649055 0.28032813 1 29 Zn 0.98390019 0.16180144 0.28576444 1 30 Zn 0.17964952 0.16068343 0.28678098 2 31 O 0.68311207 0.82859495 0.28967119 2 32 O 0.18387883 0.82771553 0.28921442 2 33 O 0.68546923 0.49325610 0.28871756 2 34 O 0.18025575 0.49606657 0.28663686 2 35 O 0.68482563 0.16290758 0.28873831 2 36 O 0.23475786 0.99355941 0.25229973 1 37 Zn 0.42655287 0.98577536 0.25133927 2 38 O 0.73504994 0.66287831 0.25201036 1 39 Zn 0.92728085 0.66171422 0.25244634 2 40 O 0.23470625 0.66280329 0.25220989 1 41 Zn 0.42913374 0.66521996 0.25166382 2 42 O 0.73550320 0.32812642 0.25189539 1 43 Zn 0.93003073 0.32844192 0.25222292 2 44 O 0.23482115 0.32805727 0.25229381 1 45 Zn 0.42969079 0.32513637 0.25212213 2 46 O 0.73476483 0.99366016 0.25213878 1 47 Zn 0.92871117 0.99478893 0.25249961 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 0.62488924 0.34082647 0.44690281 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 1.2120 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 -92230.5002 -92230.2686 -92230.2771 0.0293 -3.5129 Dipole moment in unit cell = -0.0000 -0.0000 -1.7924 D Electric field for dipole correction = 0.000000 0.000000 0.000864 Ry/Bohr/e siesta: 2 -92230.8007 -92230.4459 -92230.4543 0.0494 -3.6234 Dipole moment in unit cell = 0.0000 0.0000 0.7706 D Electric field for dipole correction = -0.000000 -0.000000 -0.000371 Ry/Bohr/e siesta: 3 -92230.4940 -92230.3055 -92230.3142 0.0274 -3.5011 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: 4 -92230.4939 -92230.3106 -92230.3191 0.0267 -3.5008 Dipole moment in unit cell = 0.0000 0.0000 0.9746 D Electric field for dipole correction = -0.000000 -0.000000 -0.000470 Ry/Bohr/e siesta: 5 -92230.4931 -92230.4407 -92230.4492 0.0092 -3.5072 Dipole moment in unit cell = 0.0000 0.0000 0.8559 D Electric field for dipole correction = -0.000000 -0.000000 -0.000413 Ry/Bohr/e siesta: 6 -92230.4932 -92230.4426 -92230.4511 0.0085 -3.5043 Dipole moment in unit cell = 0.0000 0.0000 0.9167 D Electric field for dipole correction = -0.000000 -0.000000 -0.000442 Ry/Bohr/e siesta: 7 -92230.4901 -92230.4752 -92230.4837 0.0042 -3.5072 Dipole moment in unit cell = 0.0000 0.0000 0.9150 D Electric field for dipole correction = -0.000000 -0.000000 -0.000441 Ry/Bohr/e siesta: 8 -92230.4900 -92230.4778 -92230.4863 0.0035 -3.5072 Dipole moment in unit cell = 0.0000 0.0000 0.9150 D Electric field for dipole correction = -0.000000 -0.000000 -0.000441 Ry/Bohr/e siesta: 9 -92230.4894 -92230.4858 -92230.4943 0.0009 -3.5040 Dipole moment in unit cell = 0.0000 0.0000 0.9155 D Electric field for dipole correction = -0.000000 -0.000000 -0.000441 Ry/Bohr/e siesta: 10 -92230.4894 -92230.4860 -92230.4944 0.0008 -3.5041 Dipole moment in unit cell = 0.0000 0.0000 0.9170 D Electric field for dipole correction = -0.000000 -0.000000 -0.000442 Ry/Bohr/e siesta: 11 -92230.4894 -92230.4876 -92230.4960 0.0003 -3.5055 Dipole moment in unit cell = 0.0000 0.0000 0.9164 D Electric field for dipole correction = -0.000000 -0.000000 -0.000442 Ry/Bohr/e siesta: E_KS(eV) = -92230.4883 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.170654 -4.657868 -2.063014 ---------------------------------------- Max 1.388078 Res 0.355941 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.391895 constrained Stress-tensor-Voigt (kbar): -22.85 -31.82 -13.22 -0.19 -0.70 0.78 (Free)E + p*V (eV/cell) -92187.5496 Target enthalpy (eV/cell) -92230.4968 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 0.476 0.209 1.979 1.982 1.972 1.980 1.971 0.007 0.004 0.002 0.002 0.008 0.233 0.178 0.226 2 11.216 0.456 0.220 1.979 1.979 1.975 1.975 1.972 0.007 0.004 0.002 0.003 0.008 0.236 0.181 0.219 3 11.235 0.481 0.210 1.978 1.982 1.971 1.979 1.970 0.007 0.003 0.002 0.004 0.008 0.232 0.178 0.230 4 11.255 0.459 0.254 1.977 1.975 1.966 1.983 1.966 0.008 0.007 0.003 0.003 0.010 0.243 0.194 0.208 5 11.231 0.481 0.206 1.979 1.982 1.973 1.981 1.971 0.007 0.003 0.002 0.003 0.008 0.232 0.178 0.226 6 11.215 0.459 0.218 1.979 1.980 1.975 1.975 1.972 0.007 0.004 0.002 0.003 0.008 0.234 0.180 0.219 13 11.222 0.365 0.234 1.983 1.973 1.977 1.983 1.973 0.002 0.007 0.007 0.003 0.005 0.245 0.245 0.220 15 11.233 0.398 0.215 1.984 1.975 1.978 1.983 1.973 0.003 0.006 0.007 0.004 0.005 0.237 0.241 0.226 17 11.210 0.371 0.225 1.983 1.974 1.978 1.982 1.973 0.003 0.006 0.007 0.004 0.005 0.240 0.241 0.220 19 11.209 0.396 0.216 1.983 1.975 1.975 1.980 1.975 0.004 0.006 0.007 0.006 0.005 0.218 0.238 0.226 21 11.220 0.362 0.235 1.983 1.973 1.977 1.982 1.973 0.002 0.006 0.007 0.004 0.005 0.245 0.245 0.220 23 11.209 0.400 0.212 1.983 1.975 1.975 1.981 1.974 0.004 0.006 0.007 0.006 0.005 0.219 0.237 0.225 25 11.211 0.374 0.231 1.979 1.976 1.977 1.980 1.974 0.005 0.005 0.005 0.004 0.007 0.242 0.226 0.227 26 11.215 0.398 0.211 1.981 1.975 1.978 1.980 1.975 0.005 0.005 0.006 0.005 0.007 0.236 0.226 0.229 27 11.210 0.393 0.214 1.982 1.974 1.978 1.979 1.975 0.004 0.005 0.006 0.005 0.006 0.233 0.227 0.228 28 11.214 0.401 0.208 1.982 1.974 1.978 1.981 1.975 0.005 0.005 0.006 0.004 0.006 0.236 0.225 0.228 29 11.210 0.372 0.232 1.979 1.975 1.977 1.980 1.974 0.005 0.005 0.005 0.004 0.007 0.243 0.226 0.227 30 11.213 0.400 0.208 1.982 1.974 1.977 1.981 1.975 0.005 0.005 0.006 0.004 0.006 0.236 0.225 0.228 37 11.193 0.382 0.213 1.983 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.229 0.230 0.223 39 11.212 0.404 0.204 1.983 1.975 1.974 1.981 1.975 0.003 0.006 0.007 0.005 0.005 0.226 0.232 0.229 41 11.197 0.387 0.211 1.983 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.229 0.230 0.224 43 11.205 0.391 0.211 1.983 1.975 1.974 1.981 1.976 0.003 0.006 0.007 0.005 0.005 0.227 0.232 0.228 45 11.199 0.396 0.206 1.982 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.229 0.230 0.222 47 11.217 0.408 0.203 1.984 1.975 1.974 1.981 1.975 0.003 0.006 0.007 0.005 0.005 0.227 0.232 0.230 49 11.174 0.327 0.245 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.005 0.004 0.006 0.237 0.229 0.224 50 11.176 0.339 0.237 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 0.329 0.243 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.236 0.230 0.224 52 11.171 0.334 0.239 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.228 0.224 53 11.181 0.334 0.242 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.238 0.229 0.225 54 11.175 0.339 0.237 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 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 11.153 0.309 0.252 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.226 0.228 0.230 65 11.152 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 0.226 0.229 67 11.153 0.308 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.226 0.227 0.230 69 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 71 11.152 0.308 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.226 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 0.340 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 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 0.481 0.191 1.981 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 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.774 1.900 -0.052 1.702 1.835 1.655 -0.085 -0.136 -0.078 0.007 0.006 0.007 0.007 0.005 8 6.778 1.888 -0.048 1.706 1.846 1.650 -0.083 -0.136 -0.077 0.007 0.006 0.007 0.007 0.005 9 6.784 1.855 -0.039 1.752 1.795 1.692 -0.095 -0.113 -0.091 0.006 0.004 0.008 0.005 0.006 10 6.777 1.892 -0.050 1.702 1.864 1.637 -0.084 -0.136 -0.079 0.008 0.006 0.006 0.006 0.005 11 6.776 1.899 -0.051 1.702 1.843 1.653 -0.085 -0.138 -0.077 0.007 0.006 0.007 0.007 0.005 12 6.776 1.888 -0.047 1.704 1.849 1.646 -0.083 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 14 6.810 1.874 -0.051 1.703 1.751 1.804 -0.089 -0.104 -0.114 0.009 0.007 0.006 0.008 0.006 16 6.807 1.872 -0.049 1.725 1.750 1.781 -0.096 -0.104 -0.108 0.008 0.006 0.005 0.008 0.007 18 6.812 1.871 -0.049 1.731 1.743 1.786 -0.093 -0.102 -0.111 0.008 0.006 0.005 0.008 0.007 20 6.804 1.872 -0.049 1.736 1.751 1.766 -0.096 -0.104 -0.105 0.008 0.006 0.005 0.008 0.007 22 6.809 1.873 -0.050 1.703 1.751 1.804 -0.090 -0.104 -0.113 0.009 0.007 0.006 0.008 0.006 24 6.803 1.872 -0.049 1.737 1.749 1.766 -0.097 -0.103 -0.105 0.008 0.006 0.005 0.008 0.007 31 6.801 1.862 -0.043 1.758 1.739 1.761 -0.101 -0.103 -0.104 0.007 0.006 0.006 0.007 0.005 32 6.786 1.864 -0.042 1.756 1.724 1.756 -0.101 -0.102 -0.100 0.007 0.006 0.006 0.008 0.005 33 6.797 1.863 -0.043 1.763 1.734 1.753 -0.102 -0.104 -0.101 0.007 0.006 0.006 0.008 0.005 34 6.800 1.865 -0.044 1.769 1.720 1.768 -0.105 -0.100 -0.104 0.007 0.006 0.006 0.008 0.005 35 6.801 1.862 -0.043 1.759 1.740 1.760 -0.101 -0.103 -0.104 0.007 0.006 0.006 0.008 0.005 36 6.799 1.865 -0.044 1.768 1.720 1.766 -0.104 -0.100 -0.104 0.007 0.006 0.006 0.008 0.006 38 6.822 1.861 -0.045 1.759 1.761 1.766 -0.101 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 40 6.815 1.860 -0.043 1.757 1.754 1.766 -0.101 -0.105 -0.106 0.008 0.006 0.006 0.008 0.006 42 6.817 1.859 -0.043 1.754 1.757 1.768 -0.100 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.817 1.860 -0.044 1.756 1.749 1.775 -0.101 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 46 6.811 1.859 -0.043 1.737 1.768 1.767 -0.098 -0.106 -0.107 0.008 0.007 0.006 0.008 0.006 48 6.813 1.860 -0.043 1.754 1.751 1.768 -0.101 -0.104 -0.106 0.008 0.006 0.006 0.008 0.006 55 6.834 1.858 -0.045 1.770 1.756 1.781 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.833 1.859 -0.046 1.771 1.749 1.786 -0.107 -0.105 -0.109 0.008 0.007 0.006 0.008 0.006 57 6.834 1.858 -0.046 1.771 1.755 1.781 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.834 1.859 -0.046 1.772 1.750 1.783 -0.107 -0.105 -0.108 0.008 0.007 0.006 0.008 0.006 59 6.835 1.858 -0.045 1.769 1.757 1.781 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.832 1.859 -0.046 1.772 1.748 1.784 -0.107 -0.105 -0.108 0.008 0.007 0.006 0.008 0.006 62 6.842 1.859 -0.048 1.768 1.778 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 1.768 1.779 1.772 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.844 1.859 -0.048 1.768 1.783 1.771 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.860 -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 1.768 1.778 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.843 1.860 -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 1.870 -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 1.815 -0.108 -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 -0.108 -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 -0.083 -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 2.537 1.678 0.010 0.113 0.371 0.136 0.013 0.023 0.023 0.007 0.044 0.049 0.056 0.013 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 903 MB siesta: ============================== Begin CG move = 43 ============================== outcoor: Atomic coordinates (fractional): 1.00586215 0.66208748 0.37724948 1 1 Zn 0.50829371 0.66253241 0.37799076 1 2 Zn 1.01781390 0.32922290 0.37762476 1 3 Zn 0.47255060 0.32838483 0.36839533 1 4 Zn 1.00585164 0.99564245 0.37756390 1 5 Zn 0.50972469 0.99377547 0.37831933 1 6 Zn 0.68784679 0.65859737 0.39211572 2 7 O 0.18529007 0.66190347 0.38921120 2 8 O 0.66873884 0.32957154 0.38906204 2 9 O 0.20076443 0.33014295 0.38536879 2 10 O 0.68925147 0.99846199 0.39203160 2 11 O 0.18545758 0.99656433 0.38894941 2 12 O 0.23508160 0.15675614 0.35266122 1 13 Zn 0.43193830 0.14989127 0.34649048 2 14 O 0.73699526 0.82826219 0.35751105 1 15 Zn 0.92856060 0.82927843 0.35168231 2 16 O 0.23614879 0.82896624 0.35641114 1 17 Zn 0.43074841 0.82929491 0.35449598 2 18 O 0.73737303 0.50338884 0.35365661 1 19 Zn 0.92964724 0.49077998 0.35376372 2 20 O 0.23507620 0.50521942 0.35257682 1 21 Zn 0.43162283 0.50752789 0.34632035 2 22 O 0.73712811 0.15573029 0.35424371 1 23 Zn 0.92904284 0.16843740 0.35382449 2 24 O 0.49282623 0.15269072 0.28043529 1 25 Zn 0.99011282 0.82796864 0.28458023 1 26 Zn 0.48829601 0.82698559 0.28717101 1 27 Zn 0.98220659 0.49484693 0.28578586 1 28 Zn 0.49285460 0.49625112 0.28046539 1 29 Zn 0.98168642 0.16152832 0.28634857 1 30 Zn 0.17834989 0.16017273 0.28703247 2 31 O 0.68249888 0.82837333 0.28991626 2 32 O 0.18354757 0.82744744 0.28950930 2 33 O 0.68484587 0.49355499 0.28873837 2 34 O 0.17894627 0.49598525 0.28692515 2 35 O 0.68414247 0.16197137 0.28877168 2 36 O 0.23469441 0.99361240 0.25246482 1 37 Zn 0.42603372 0.98604731 0.25133489 2 38 O 0.73578013 0.66337828 0.25196759 1 39 Zn 0.92624867 0.66168975 0.25243710 2 40 O 0.23484729 0.66264959 0.25234632 1 41 Zn 0.42827660 0.66494854 0.25168453 2 42 O 0.73573464 0.32802403 0.25201945 1 43 Zn 0.92899843 0.32827911 0.25222369 2 44 O 0.23522735 0.32787882 0.25251809 1 45 Zn 0.42906869 0.32504809 0.25213665 2 46 O 0.73536122 0.99301102 0.25209398 1 47 Zn 0.92748411 0.99442989 0.25251549 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 0.63450463 0.34159532 0.44714828 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 1.2500 D Electric field for dipole correction = -0.000000 -0.000000 -0.000602 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.5053 -92230.2654 -92230.2738 0.0300 -3.5239 Dipole moment in unit cell = -0.0000 -0.0000 -2.6620 D Electric field for dipole correction = 0.000000 0.000000 0.001283 Ry/Bohr/e siesta: 2 -92230.9830 -92230.4240 -92230.4324 0.0597 -3.7209 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: 3 -92230.4973 -92230.2982 -92230.3068 0.0301 -3.5096 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 -92230.4971 -92230.3003 -92230.3088 0.0297 -3.5096 Dipole moment in unit cell = 0.0000 0.0000 0.8738 D Electric field for dipole correction = -0.000000 -0.000000 -0.000421 Ry/Bohr/e siesta: 5 -92230.4956 -92230.4377 -92230.4462 0.0079 -3.5141 Dipole moment in unit cell = 0.0000 0.0000 0.8970 D Electric field for dipole correction = -0.000000 -0.000000 -0.000432 Ry/Bohr/e siesta: 6 -92230.4930 -92230.4664 -92230.4748 0.0043 -3.5154 Dipole moment in unit cell = 0.0000 0.0000 0.8583 D Electric field for dipole correction = -0.000000 -0.000000 -0.000414 Ry/Bohr/e siesta: 7 -92230.4931 -92230.4785 -92230.4869 0.0039 -3.5146 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: 8 -92230.4926 -92230.4874 -92230.4958 0.0012 -3.5136 Dipole moment in unit cell = 0.0000 0.0000 0.8711 D Electric field for dipole correction = -0.000000 -0.000000 -0.000420 Ry/Bohr/e siesta: 9 -92230.4926 -92230.4892 -92230.4977 0.0008 -3.5118 Dipole moment in unit cell = 0.0000 0.0000 0.8745 D Electric field for dipole correction = -0.000000 -0.000000 -0.000421 Ry/Bohr/e siesta: 10 -92230.4925 -92230.4907 -92230.4991 0.0003 -3.5134 Dipole moment in unit cell = 0.0000 0.0000 0.8675 D Electric field for dipole correction = -0.000000 -0.000000 -0.000418 Ry/Bohr/e siesta: E_KS(eV) = -92230.4909 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 2.962873 -4.875776 -2.254261 ---------------------------------------- Max 1.387214 Res 0.361192 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.455474 constrained Stress-tensor-Voigt (kbar): -22.88 -31.23 -12.50 -0.10 -0.71 0.78 (Free)E + p*V (eV/cell) -92188.3653 Target enthalpy (eV/cell) -92230.4993 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 1.979 1.982 1.972 1.980 1.971 0.007 0.004 0.002 0.003 0.008 0.233 0.179 0.226 2 11.217 0.458 0.219 1.979 1.980 1.975 1.976 1.972 0.007 0.004 0.002 0.003 0.008 0.236 0.180 0.220 3 11.235 0.480 0.211 1.977 1.982 1.971 1.979 1.970 0.007 0.003 0.002 0.004 0.008 0.232 0.178 0.230 4 11.256 0.476 0.240 1.978 1.974 1.967 1.983 1.967 0.008 0.007 0.003 0.003 0.010 0.242 0.190 0.208 5 11.228 0.478 0.208 1.979 1.982 1.972 1.980 1.970 0.007 0.003 0.002 0.003 0.008 0.232 0.178 0.226 6 11.215 0.460 0.217 1.979 1.980 1.975 1.976 1.972 0.007 0.004 0.002 0.003 0.008 0.234 0.180 0.219 13 11.223 0.366 0.234 1.983 1.973 1.977 1.983 1.973 0.002 0.007 0.007 0.003 0.005 0.245 0.245 0.220 15 11.236 0.401 0.214 1.984 1.975 1.978 1.983 1.973 0.003 0.006 0.007 0.004 0.005 0.237 0.241 0.226 17 11.210 0.371 0.225 1.983 1.974 1.978 1.982 1.973 0.003 0.006 0.007 0.004 0.005 0.240 0.241 0.220 19 11.208 0.393 0.218 1.983 1.974 1.975 1.980 1.975 0.004 0.006 0.007 0.006 0.005 0.219 0.238 0.225 21 11.221 0.363 0.235 1.984 1.973 1.977 1.982 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.245 0.220 23 11.207 0.395 0.214 1.983 1.974 1.975 1.980 1.975 0.004 0.006 0.007 0.006 0.005 0.220 0.237 0.224 25 11.209 0.375 0.229 1.979 1.976 1.977 1.980 1.974 0.005 0.005 0.005 0.004 0.007 0.240 0.226 0.227 26 11.217 0.404 0.208 1.981 1.975 1.978 1.980 1.975 0.005 0.005 0.006 0.005 0.007 0.235 0.226 0.229 27 11.213 0.399 0.211 1.982 1.974 1.978 1.979 1.975 0.004 0.005 0.007 0.005 0.006 0.233 0.227 0.228 28 11.216 0.406 0.205 1.982 1.974 1.978 1.981 1.975 0.005 0.005 0.006 0.004 0.006 0.235 0.224 0.228 29 11.207 0.373 0.230 1.979 1.976 1.977 1.980 1.974 0.005 0.005 0.005 0.004 0.007 0.241 0.226 0.226 30 11.216 0.407 0.205 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.007 0.004 0.006 0.235 0.225 0.228 37 11.195 0.385 0.212 1.983 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.229 0.230 0.224 39 11.211 0.401 0.206 1.983 1.975 1.974 1.981 1.975 0.004 0.006 0.007 0.005 0.005 0.227 0.233 0.229 41 11.199 0.389 0.210 1.983 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.229 0.230 0.225 43 11.206 0.391 0.211 1.983 1.975 1.975 1.981 1.975 0.003 0.006 0.007 0.005 0.005 0.227 0.232 0.229 45 11.200 0.400 0.203 1.982 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.230 0.222 47 11.216 0.405 0.205 1.983 1.975 1.974 1.981 1.975 0.003 0.006 0.007 0.005 0.005 0.227 0.233 0.230 49 11.173 0.328 0.245 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.005 0.004 0.006 0.237 0.229 0.224 50 11.176 0.340 0.237 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 51 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 0.235 0.229 0.224 52 11.170 0.335 0.238 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.232 0.227 0.224 53 11.181 0.335 0.241 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.238 0.229 0.225 54 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 61 11.153 0.308 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 63 11.153 0.309 0.252 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.226 0.228 0.230 65 11.152 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 0.226 0.229 67 11.153 0.308 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.226 0.227 0.230 69 11.153 0.308 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 71 11.152 0.308 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.226 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 0.243 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 0.339 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 0.481 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 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.773 1.902 -0.053 1.705 1.830 1.655 -0.085 -0.135 -0.077 0.007 0.006 0.007 0.007 0.005 8 6.780 1.889 -0.048 1.709 1.843 1.651 -0.084 -0.136 -0.076 0.007 0.006 0.007 0.007 0.006 9 6.779 1.853 -0.037 1.749 1.795 1.685 -0.094 -0.111 -0.089 0.006 0.004 0.008 0.004 0.006 10 6.774 1.893 -0.050 1.701 1.865 1.633 -0.084 -0.136 -0.079 0.008 0.006 0.006 0.006 0.005 11 6.775 1.900 -0.052 1.703 1.839 1.653 -0.085 -0.138 -0.077 0.007 0.006 0.007 0.007 0.005 12 6.777 1.888 -0.047 1.706 1.848 1.647 -0.084 -0.136 -0.075 0.007 0.006 0.007 0.007 0.006 14 6.809 1.874 -0.051 1.705 1.745 1.805 -0.090 -0.103 -0.114 0.008 0.007 0.006 0.008 0.006 16 6.806 1.872 -0.049 1.725 1.749 1.781 -0.096 -0.103 -0.107 0.008 0.006 0.005 0.008 0.007 18 6.812 1.871 -0.049 1.731 1.744 1.786 -0.093 -0.102 -0.110 0.008 0.006 0.005 0.008 0.007 20 6.806 1.871 -0.049 1.736 1.751 1.769 -0.096 -0.104 -0.106 0.008 0.006 0.005 0.008 0.007 22 6.810 1.874 -0.051 1.706 1.746 1.806 -0.090 -0.103 -0.114 0.008 0.007 0.006 0.008 0.006 24 6.806 1.872 -0.049 1.739 1.749 1.769 -0.097 -0.104 -0.106 0.008 0.006 0.005 0.008 0.007 31 6.798 1.861 -0.042 1.758 1.737 1.760 -0.101 -0.103 -0.104 0.007 0.006 0.006 0.007 0.005 32 6.783 1.863 -0.041 1.757 1.720 1.754 -0.101 -0.101 -0.100 0.007 0.006 0.006 0.008 0.005 33 6.795 1.863 -0.042 1.764 1.733 1.752 -0.102 -0.103 -0.101 0.007 0.006 0.006 0.008 0.005 34 6.802 1.865 -0.044 1.770 1.720 1.767 -0.105 -0.100 -0.105 0.007 0.006 0.006 0.008 0.006 35 6.798 1.861 -0.042 1.758 1.737 1.759 -0.101 -0.102 -0.104 0.007 0.006 0.006 0.007 0.005 36 6.800 1.865 -0.044 1.769 1.721 1.765 -0.104 -0.100 -0.104 0.007 0.006 0.006 0.008 0.006 38 6.821 1.860 -0.045 1.759 1.760 1.765 -0.102 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 40 6.816 1.860 -0.044 1.758 1.754 1.765 -0.102 -0.105 -0.105 0.008 0.006 0.006 0.008 0.006 42 6.817 1.859 -0.043 1.755 1.758 1.767 -0.101 -0.104 -0.107 0.008 0.006 0.006 0.008 0.006 44 6.816 1.860 -0.044 1.756 1.748 1.775 -0.101 -0.104 -0.107 0.008 0.006 0.006 0.008 0.006 46 6.813 1.859 -0.043 1.739 1.771 1.765 -0.098 -0.107 -0.107 0.008 0.007 0.006 0.008 0.006 48 6.813 1.860 -0.043 1.756 1.751 1.767 -0.101 -0.105 -0.105 0.008 0.006 0.006 0.008 0.006 55 6.833 1.858 -0.045 1.769 1.756 1.780 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.833 1.859 -0.046 1.771 1.749 1.785 -0.107 -0.105 -0.109 0.008 0.007 0.006 0.008 0.006 57 6.833 1.858 -0.045 1.770 1.755 1.780 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.833 1.859 -0.046 1.772 1.750 1.783 -0.107 -0.105 -0.108 0.008 0.007 0.006 0.008 0.006 59 6.833 1.858 -0.045 1.768 1.757 1.780 -0.105 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.832 1.859 -0.046 1.771 1.748 1.784 -0.106 -0.105 -0.108 0.008 0.007 0.006 0.008 0.006 62 6.842 1.859 -0.048 1.768 1.778 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 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.844 1.859 -0.048 1.768 1.783 1.771 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.860 -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 1.768 1.778 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.843 1.860 -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 1.870 -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 1.815 -0.108 -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 -0.108 -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 -0.083 -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 2.542 1.679 0.009 0.114 0.378 0.133 0.013 0.023 0.022 0.007 0.045 0.049 0.056 0.013 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 903 MB siesta: ============================== Begin CG move = 44 ============================== outcoor: Atomic coordinates (fractional): 1.00565354 0.66202830 0.37706012 1 1 Zn 0.50820300 0.66270249 0.37798052 1 2 Zn 1.01782989 0.32917466 0.37761974 1 3 Zn 0.47337986 0.32823528 0.36786145 1 4 Zn 1.00564999 0.99571456 0.37740773 1 5 Zn 0.50965064 0.99367245 0.37831300 1 6 Zn 0.68782970 0.65870499 0.39202777 2 7 O 0.18535889 0.66180044 0.38908588 2 8 O 0.66810057 0.32953739 0.38921528 2 9 O 0.20048467 0.33006418 0.38537293 2 10 O 0.68907501 0.99833962 0.39193484 2 11 O 0.18554436 0.99656815 0.38886541 2 12 O 0.23525108 0.15698230 0.35265316 1 13 Zn 0.43178264 0.14966571 0.34644855 2 14 O 0.73695240 0.82828047 0.35744078 1 15 Zn 0.92854248 0.82925120 0.35152395 2 16 O 0.23603892 0.82895884 0.35637949 1 17 Zn 0.43070861 0.82920966 0.35438723 2 18 O 0.73732699 0.50285336 0.35377458 1 19 Zn 0.92952210 0.49075658 0.35357929 2 20 O 0.23527001 0.50463883 0.35257356 1 21 Zn 0.43153222 0.50793151 0.34629299 2 22 O 0.73700454 0.15604693 0.35429862 1 23 Zn 0.92900833 0.16851216 0.35362052 2 24 O 0.49286957 0.15256254 0.28039992 1 25 Zn 0.99035029 0.82798946 0.28453113 1 26 Zn 0.48873834 0.82700088 0.28712779 1 27 Zn 0.98294415 0.49490293 0.28563811 1 28 Zn 0.49288590 0.49632751 0.28042160 1 29 Zn 0.98239268 0.16161545 0.28616222 1 30 Zn 0.17876451 0.16033566 0.28695224 2 31 O 0.68269450 0.82844403 0.28983807 2 32 O 0.18365325 0.82753297 0.28941522 2 33 O 0.68504474 0.49345964 0.28873173 2 34 O 0.17936403 0.49601119 0.28683318 2 35 O 0.68436042 0.16227005 0.28876104 2 36 O 0.23471465 0.99359549 0.25241215 1 37 Zn 0.42619934 0.98596055 0.25133629 2 38 O 0.73554718 0.66321878 0.25198124 1 39 Zn 0.92657797 0.66169756 0.25244005 2 40 O 0.23480229 0.66269863 0.25230280 1 41 Zn 0.42855005 0.66503513 0.25167792 2 42 O 0.73566080 0.32805669 0.25197988 1 43 Zn 0.92932777 0.32833105 0.25222344 2 44 O 0.23509776 0.32793575 0.25244654 1 45 Zn 0.42926716 0.32507625 0.25213202 2 46 O 0.73517096 0.99321812 0.25210827 1 47 Zn 0.92787558 0.99454443 0.25251042 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 0.63143703 0.34135004 0.44706996 3 97 Al superc: Internal auxiliary supercell: 3 x 3 x 1 = 9 superc: Number of atoms, orbitals, and projectors: 873 12213 13968 outcell: Unit cell vectors (Ang): 10.400000 0.000000 0.000000 -0.000000 9.744000 0.000000 -0.000000 -0.000000 30.000000 outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 3040.1280 New_DM. Step: 45 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 0.0000 0.8067 D Electric field for dipole correction = -0.000000 -0.000000 -0.000389 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.4979 -92230.5606 -92230.5691 0.0256 -3.5089 Dipole moment in unit cell = 0.0000 0.0000 1.6097 D Electric field for dipole correction = -0.000000 -0.000000 -0.000776 Ry/Bohr/e siesta: 2 -92230.5161 -92230.4909 -92230.4994 0.0112 -3.5394 Dipole moment in unit cell = 0.0000 0.0000 1.1129 D Electric field for dipole correction = -0.000000 -0.000000 -0.000536 Ry/Bohr/e siesta: 3 -92230.4981 -92230.5327 -92230.5411 0.0151 -3.5175 Dipole moment in unit cell = 0.0000 0.0000 1.0171 D Electric field for dipole correction = -0.000000 -0.000000 -0.000490 Ry/Bohr/e siesta: 4 -92230.4971 -92230.5312 -92230.5396 0.0142 -3.5143 Dipole moment in unit cell = 0.0000 0.0000 0.8885 D Electric field for dipole correction = -0.000000 -0.000000 -0.000428 Ry/Bohr/e siesta: 5 -92230.4974 -92230.4992 -92230.5076 0.0049 -3.5106 Dipole moment in unit cell = 0.0000 0.0000 0.8299 D Electric field for dipole correction = -0.000000 -0.000000 -0.000400 Ry/Bohr/e siesta: 6 -92230.4968 -92230.4969 -92230.5053 0.0024 -3.5087 Dipole moment in unit cell = 0.0000 0.0000 0.8882 D Electric field for dipole correction = -0.000000 -0.000000 -0.000428 Ry/Bohr/e siesta: 7 -92230.4966 -92230.4961 -92230.5046 0.0017 -3.5099 Dipole moment in unit cell = 0.0000 0.0000 0.8876 D Electric field for dipole correction = -0.000000 -0.000000 -0.000428 Ry/Bohr/e siesta: 8 -92230.4965 -92230.4960 -92230.5045 0.0004 -3.5108 Dipole moment in unit cell = 0.0000 0.0000 0.8844 D Electric field for dipole correction = -0.000000 -0.000000 -0.000426 Ry/Bohr/e siesta: E_KS(eV) = -92230.4960 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.133368 -4.810098 -2.299615 ---------------------------------------- Max 1.387425 Res 0.358582 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.428577 constrained Stress-tensor-Voigt (kbar): -22.84 -31.41 -12.73 -0.12 -0.72 0.76 (Free)E + p*V (eV/cell) -92188.1380 Target enthalpy (eV/cell) -92230.5044 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 0.475 0.209 1.979 1.982 1.972 1.980 1.971 0.007 0.003 0.002 0.002 0.008 0.233 0.178 0.226 2 11.216 0.457 0.219 1.979 1.979 1.975 1.975 1.972 0.007 0.004 0.002 0.003 0.008 0.236 0.180 0.220 3 11.235 0.480 0.211 1.977 1.982 1.971 1.979 1.970 0.007 0.003 0.002 0.004 0.008 0.232 0.178 0.230 4 11.255 0.471 0.244 1.978 1.974 1.967 1.983 1.967 0.008 0.007 0.003 0.003 0.010 0.242 0.191 0.208 5 11.229 0.479 0.207 1.979 1.982 1.972 1.980 1.971 0.007 0.003 0.002 0.003 0.008 0.232 0.178 0.226 6 11.215 0.460 0.218 1.979 1.980 1.975 1.976 1.972 0.007 0.004 0.002 0.003 0.008 0.234 0.180 0.219 13 11.222 0.365 0.234 1.983 1.973 1.977 1.983 1.973 0.002 0.007 0.007 0.003 0.005 0.245 0.245 0.220 15 11.235 0.400 0.214 1.984 1.975 1.978 1.983 1.973 0.003 0.006 0.007 0.004 0.005 0.237 0.241 0.226 17 11.210 0.371 0.225 1.983 1.974 1.978 1.982 1.973 0.003 0.006 0.007 0.004 0.005 0.240 0.241 0.220 19 11.208 0.394 0.217 1.983 1.974 1.975 1.980 1.975 0.004 0.006 0.007 0.006 0.005 0.219 0.238 0.225 21 11.220 0.363 0.235 1.983 1.973 1.977 1.982 1.973 0.002 0.006 0.007 0.004 0.005 0.245 0.245 0.220 23 11.207 0.397 0.214 1.983 1.974 1.975 1.981 1.975 0.004 0.006 0.007 0.006 0.005 0.220 0.237 0.224 25 11.209 0.374 0.229 1.979 1.976 1.977 1.980 1.974 0.005 0.005 0.005 0.004 0.007 0.241 0.226 0.227 26 11.217 0.402 0.209 1.981 1.975 1.978 1.980 1.975 0.005 0.005 0.006 0.005 0.007 0.236 0.226 0.229 27 11.212 0.397 0.212 1.982 1.974 1.978 1.979 1.975 0.004 0.005 0.007 0.005 0.006 0.233 0.227 0.228 28 11.216 0.405 0.206 1.982 1.974 1.978 1.981 1.975 0.005 0.005 0.006 0.004 0.006 0.236 0.224 0.228 29 11.208 0.373 0.230 1.979 1.976 1.977 1.980 1.974 0.005 0.005 0.005 0.004 0.007 0.242 0.226 0.227 30 11.215 0.405 0.206 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.007 0.004 0.006 0.235 0.225 0.228 37 11.194 0.384 0.212 1.983 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.229 0.230 0.224 39 11.211 0.402 0.205 1.983 1.975 1.974 1.981 1.975 0.004 0.006 0.007 0.005 0.005 0.226 0.232 0.229 41 11.198 0.389 0.210 1.983 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.229 0.230 0.224 43 11.205 0.391 0.211 1.983 1.975 1.974 1.981 1.975 0.003 0.006 0.007 0.005 0.005 0.227 0.232 0.229 45 11.200 0.399 0.204 1.982 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.230 0.222 47 11.216 0.406 0.204 1.983 1.975 1.974 1.981 1.975 0.003 0.006 0.007 0.005 0.005 0.227 0.232 0.230 49 11.174 0.328 0.245 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.005 0.004 0.006 0.237 0.229 0.224 50 11.176 0.340 0.237 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 0.329 0.243 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.236 0.230 0.224 52 11.170 0.335 0.239 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.228 0.224 53 11.181 0.335 0.242 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.238 0.229 0.225 54 11.175 0.340 0.237 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 61 11.153 0.308 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 63 11.153 0.309 0.252 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.226 0.228 0.230 65 11.152 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 0.226 0.229 67 11.153 0.308 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.226 0.227 0.230 69 11.153 0.308 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 71 11.152 0.308 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.226 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 0.243 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 0.244 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 0.481 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 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.773 1.901 -0.052 1.704 1.832 1.655 -0.085 -0.136 -0.077 0.007 0.006 0.007 0.007 0.005 8 6.779 1.889 -0.048 1.708 1.844 1.650 -0.084 -0.136 -0.077 0.007 0.006 0.007 0.007 0.006 9 6.781 1.854 -0.037 1.750 1.795 1.687 -0.095 -0.112 -0.090 0.006 0.004 0.008 0.005 0.006 10 6.775 1.892 -0.050 1.701 1.865 1.635 -0.084 -0.136 -0.079 0.008 0.006 0.006 0.006 0.005 11 6.775 1.899 -0.052 1.703 1.841 1.653 -0.085 -0.138 -0.077 0.007 0.006 0.007 0.007 0.005 12 6.777 1.888 -0.047 1.706 1.848 1.647 -0.084 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 14 6.809 1.874 -0.051 1.704 1.747 1.805 -0.089 -0.103 -0.114 0.008 0.007 0.006 0.008 0.006 16 6.806 1.872 -0.049 1.725 1.750 1.781 -0.096 -0.103 -0.107 0.008 0.006 0.005 0.008 0.007 18 6.812 1.871 -0.049 1.731 1.744 1.786 -0.093 -0.102 -0.110 0.008 0.006 0.005 0.008 0.007 20 6.805 1.872 -0.049 1.736 1.751 1.768 -0.096 -0.104 -0.106 0.008 0.006 0.005 0.008 0.007 22 6.810 1.873 -0.050 1.705 1.748 1.805 -0.090 -0.103 -0.113 0.008 0.007 0.006 0.008 0.006 24 6.805 1.872 -0.049 1.738 1.749 1.768 -0.097 -0.104 -0.106 0.008 0.006 0.005 0.008 0.007 31 6.799 1.861 -0.042 1.758 1.738 1.760 -0.101 -0.103 -0.104 0.007 0.006 0.006 0.007 0.005 32 6.784 1.864 -0.041 1.756 1.721 1.755 -0.101 -0.101 -0.100 0.007 0.006 0.006 0.008 0.005 33 6.795 1.863 -0.043 1.764 1.733 1.752 -0.102 -0.103 -0.101 0.007 0.006 0.006 0.008 0.005 34 6.801 1.865 -0.044 1.770 1.720 1.768 -0.105 -0.100 -0.105 0.007 0.006 0.006 0.008 0.006 35 6.799 1.861 -0.042 1.758 1.738 1.759 -0.101 -0.103 -0.104 0.007 0.006 0.006 0.007 0.005 36 6.799 1.865 -0.044 1.769 1.721 1.765 -0.104 -0.100 -0.104 0.007 0.006 0.006 0.008 0.006 38 6.821 1.860 -0.045 1.759 1.760 1.766 -0.101 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 40 6.815 1.860 -0.044 1.758 1.754 1.766 -0.102 -0.105 -0.105 0.008 0.006 0.006 0.008 0.006 42 6.817 1.859 -0.043 1.755 1.758 1.767 -0.101 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.817 1.860 -0.044 1.756 1.748 1.775 -0.101 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 46 6.813 1.859 -0.043 1.739 1.770 1.766 -0.098 -0.107 -0.107 0.008 0.007 0.006 0.008 0.006 48 6.813 1.860 -0.043 1.755 1.751 1.767 -0.101 -0.104 -0.106 0.008 0.006 0.006 0.008 0.006 55 6.833 1.858 -0.045 1.769 1.756 1.781 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.833 1.859 -0.046 1.771 1.749 1.785 -0.107 -0.105 -0.109 0.008 0.007 0.006 0.008 0.006 57 6.834 1.858 -0.045 1.771 1.755 1.780 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.833 1.859 -0.046 1.772 1.750 1.783 -0.107 -0.105 -0.108 0.008 0.007 0.006 0.008 0.006 59 6.834 1.858 -0.045 1.769 1.757 1.780 -0.105 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.832 1.859 -0.046 1.772 1.748 1.784 -0.106 -0.105 -0.108 0.008 0.007 0.006 0.008 0.006 62 6.842 1.859 -0.048 1.768 1.778 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 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.844 1.859 -0.048 1.768 1.783 1.771 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.860 -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 1.768 1.778 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.843 1.860 -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 1.870 -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 1.815 -0.108 -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 -0.108 -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 -0.083 -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 2.540 1.678 0.010 0.114 0.376 0.134 0.013 0.023 0.022 0.007 0.044 0.049 0.056 0.013 mulliken: Qtot = 867.000 cgvc: Finished line minimization 14. Mean atomic displacement = 0.0318 * Maximum dynamic memory allocated = 904 MB siesta: ============================== Begin CG move = 45 ============================== outcoor: Atomic coordinates (fractional): 1.00553488 0.66249363 0.37737535 1 1 Zn 0.50766620 0.66181873 0.37797033 1 2 Zn 1.01844431 0.32893199 0.37727196 1 3 Zn 0.47252157 0.32938536 0.36967921 1 4 Zn 1.00537100 0.99508418 0.37734845 1 5 Zn 0.50946151 0.99552048 0.37837164 1 6 Zn 0.68736343 0.65834704 0.39190003 2 7 O 0.18469282 0.66243417 0.38948506 2 8 O 0.66821320 0.32933016 0.38844794 2 9 O 0.20199336 0.33022069 0.38515277 2 10 O 0.68921028 0.99851990 0.39171472 2 11 O 0.18493536 0.99700231 0.38892737 2 12 O 0.23483541 0.15574141 0.35236295 1 13 Zn 0.43233939 0.15028143 0.34662450 2 14 O 0.73523568 0.82844622 0.35763316 1 15 Zn 0.92966729 0.82897657 0.35189475 2 16 O 0.23549513 0.82883725 0.35613804 1 17 Zn 0.43122942 0.82866075 0.35389584 2 18 O 0.73592216 0.50512200 0.35310935 1 19 Zn 0.92971758 0.49205257 0.35359919 2 20 O 0.23490429 0.50538544 0.35219502 1 21 Zn 0.43179308 0.50496877 0.34639076 2 22 O 0.73568724 0.15483585 0.35409945 1 23 Zn 0.92913475 0.16670744 0.35387035 2 24 O 0.49268957 0.15330353 0.28069141 1 25 Zn 0.98913210 0.82809088 0.28505022 1 26 Zn 0.48542179 0.82694833 0.28703828 1 27 Zn 0.98380292 0.49465221 0.28660839 1 28 Zn 0.49291616 0.49563050 0.28064928 1 29 Zn 0.98322360 0.16135116 0.28682894 1 30 Zn 0.17621486 0.16038412 0.28731951 2 31 O 0.68161132 0.82803936 0.29023760 2 32 O 0.18273753 0.82760229 0.28954526 2 33 O 0.68446302 0.49465404 0.28867980 2 34 O 0.17665886 0.49555086 0.28725597 2 35 O 0.68416697 0.16104963 0.28883145 2 36 O 0.23345672 0.99396104 0.25256985 1 37 Zn 0.42833015 0.98708993 0.25138224 2 38 O 0.73465014 0.66345199 0.25249578 1 39 Zn 0.92811327 0.66185671 0.25235118 2 40 O 0.23514047 0.66218141 0.25242119 1 41 Zn 0.42920279 0.66450095 0.25177350 2 42 O 0.73632039 0.32780914 0.25219424 1 43 Zn 0.92857159 0.32793224 0.25228694 2 44 O 0.23443545 0.32786866 0.25262721 1 45 Zn 0.43009686 0.32523614 0.25201857 2 46 O 0.73586763 0.99277048 0.25244426 1 47 Zn 0.92805369 0.99453363 0.25244138 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 0.64105242 0.34241082 0.44737108 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 1.6558 D Electric field for dipole correction = -0.000000 -0.000000 -0.000798 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.6345 -92230.5093 -92230.5178 0.0457 -3.5235 Dipole moment in unit cell = -0.0000 -0.0000 -5.5562 D Electric field for dipole correction = 0.000000 0.000000 0.002678 Ry/Bohr/e siesta: 2 -92231.9711 -92230.3497 -92230.3581 0.0826 -4.0949 Dipole moment in unit cell = 0.0000 0.0000 0.5095 D Electric field for dipole correction = -0.000000 -0.000000 -0.000246 Ry/Bohr/e siesta: 3 -92230.6087 -92230.5255 -92230.5341 0.0289 -3.4996 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: 4 -92230.6055 -92230.5249 -92230.5334 0.0294 -3.4998 Dipole moment in unit cell = 0.0000 0.0000 0.1249 D Electric field for dipole correction = -0.000000 -0.000000 -0.000060 Ry/Bohr/e siesta: 5 -92230.6173 -92230.5395 -92230.5481 0.0239 -3.5133 Dipole moment in unit cell = 0.0000 0.0000 0.9385 D Electric field for dipole correction = -0.000000 -0.000000 -0.000452 Ry/Bohr/e siesta: 6 -92230.5970 -92230.5572 -92230.5658 0.0108 -3.5302 Dipole moment in unit cell = 0.0000 0.0000 1.0012 D Electric field for dipole correction = -0.000000 -0.000000 -0.000483 Ry/Bohr/e siesta: 7 -92230.5955 -92230.5597 -92230.5682 0.0096 -3.5285 Dipole moment in unit cell = 0.0000 0.0000 0.9123 D Electric field for dipole correction = -0.000000 -0.000000 -0.000440 Ry/Bohr/e siesta: 8 -92230.5917 -92230.5738 -92230.5823 0.0053 -3.5054 Dipole moment in unit cell = 0.0000 0.0000 0.9057 D Electric field for dipole correction = -0.000000 -0.000000 -0.000437 Ry/Bohr/e siesta: 9 -92230.5910 -92230.5759 -92230.5844 0.0034 -3.5051 Dipole moment in unit cell = 0.0000 0.0000 0.9425 D Electric field for dipole correction = -0.000000 -0.000000 -0.000454 Ry/Bohr/e siesta: 10 -92230.5900 -92230.5817 -92230.5901 0.0012 -3.5098 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: 11 -92230.5899 -92230.5843 -92230.5928 0.0007 -3.5095 Dipole moment in unit cell = 0.0000 0.0000 0.9275 D Electric field for dipole correction = -0.000000 -0.000000 -0.000447 Ry/Bohr/e siesta: 12 -92230.5899 -92230.5850 -92230.5935 0.0006 -3.5097 Dipole moment in unit cell = 0.0000 0.0000 0.9255 D Electric field for dipole correction = -0.000000 -0.000000 -0.000446 Ry/Bohr/e siesta: 13 -92230.5899 -92230.5872 -92230.5957 0.0003 -3.5104 Dipole moment in unit cell = 0.0000 0.0000 0.9250 D Electric field for dipole correction = -0.000000 -0.000000 -0.000446 Ry/Bohr/e siesta: E_KS(eV) = -92230.5873 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.938624 -5.202085 -2.412139 ---------------------------------------- Max 1.388006 Res 0.357521 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.459967 constrained Stress-tensor-Voigt (kbar): -22.20 -31.28 -13.05 0.04 -0.36 0.72 (Free)E + p*V (eV/cell) -92188.5183 Target enthalpy (eV/cell) -92230.5958 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 0.212 1.979 1.981 1.972 1.980 1.970 0.007 0.004 0.002 0.002 0.008 0.233 0.179 0.226 2 11.220 0.463 0.217 1.979 1.980 1.975 1.976 1.972 0.006 0.004 0.002 0.003 0.008 0.236 0.179 0.219 3 11.245 0.490 0.208 1.977 1.983 1.971 1.980 1.970 0.008 0.003 0.002 0.003 0.008 0.232 0.177 0.231 4 11.251 0.476 0.236 1.978 1.973 1.968 1.983 1.968 0.008 0.007 0.003 0.003 0.009 0.241 0.188 0.209 5 11.223 0.470 0.211 1.979 1.981 1.972 1.980 1.970 0.007 0.003 0.002 0.003 0.008 0.232 0.179 0.226 6 11.217 0.463 0.216 1.979 1.980 1.975 1.976 1.972 0.007 0.004 0.002 0.003 0.008 0.235 0.179 0.219 13 11.222 0.364 0.235 1.984 1.973 1.977 1.982 1.973 0.002 0.007 0.007 0.003 0.005 0.246 0.244 0.220 15 11.235 0.401 0.214 1.984 1.974 1.978 1.983 1.973 0.003 0.006 0.007 0.004 0.005 0.237 0.242 0.225 17 11.217 0.377 0.222 1.983 1.974 1.978 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.241 0.242 0.220 19 11.205 0.389 0.221 1.983 1.974 1.974 1.980 1.975 0.003 0.006 0.007 0.006 0.005 0.218 0.237 0.224 21 11.222 0.364 0.235 1.984 1.973 1.977 1.982 1.974 0.002 0.006 0.007 0.004 0.005 0.246 0.244 0.220 23 11.203 0.389 0.218 1.983 1.974 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.005 0.220 0.238 0.223 25 11.204 0.370 0.230 1.979 1.976 1.977 1.980 1.974 0.005 0.005 0.005 0.004 0.007 0.239 0.226 0.227 26 11.217 0.401 0.209 1.981 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.237 0.226 0.229 27 11.207 0.392 0.213 1.982 1.974 1.977 1.980 1.976 0.004 0.005 0.007 0.005 0.006 0.233 0.227 0.227 28 11.213 0.398 0.209 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.005 0.006 0.236 0.226 0.228 29 11.203 0.368 0.232 1.979 1.976 1.977 1.980 1.974 0.005 0.005 0.005 0.004 0.007 0.240 0.225 0.226 30 11.213 0.397 0.210 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.005 0.006 0.236 0.226 0.228 37 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 0.229 0.231 0.223 39 11.214 0.408 0.202 1.983 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.005 0.227 0.232 0.229 41 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 0.228 0.231 0.224 43 11.205 0.394 0.209 1.983 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.005 0.226 0.231 0.229 45 11.204 0.408 0.200 1.982 1.976 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.230 0.221 47 11.215 0.407 0.203 1.983 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.005 0.227 0.232 0.230 49 11.171 0.326 0.245 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.005 0.004 0.006 0.236 0.229 0.224 50 11.173 0.339 0.237 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.233 0.228 0.224 51 11.172 0.329 0.243 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.235 0.229 0.224 52 11.171 0.337 0.238 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.232 0.228 0.224 53 11.179 0.333 0.242 1.980 1.975 1.977 1.981 1.975 0.004 0.005 0.005 0.004 0.006 0.238 0.229 0.226 54 11.174 0.339 0.237 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.233 0.228 0.224 61 11.152 0.308 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 63 11.153 0.309 0.252 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.228 0.229 65 11.152 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 0.226 0.229 67 11.152 0.308 0.252 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.227 0.230 69 11.153 0.308 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 71 11.152 0.308 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.227 0.230 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 0.169 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 0.191 1.981 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 6.776 1.902 -0.053 1.705 1.831 1.658 -0.085 -0.135 -0.078 0.007 0.006 0.007 0.007 0.005 8 6.777 1.890 -0.048 1.710 1.839 1.650 -0.084 -0.135 -0.076 0.007 0.006 0.007 0.007 0.005 9 6.776 1.853 -0.036 1.750 1.792 1.681 -0.095 -0.109 -0.088 0.006 0.004 0.008 0.005 0.006 10 6.771 1.894 -0.051 1.701 1.865 1.629 -0.084 -0.136 -0.078 0.008 0.006 0.006 0.006 0.005 11 6.780 1.899 -0.052 1.703 1.843 1.656 -0.085 -0.138 -0.078 0.007 0.006 0.007 0.007 0.005 12 6.777 1.888 -0.047 1.707 1.845 1.649 -0.084 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 14 6.810 1.874 -0.050 1.711 1.741 1.807 -0.091 -0.102 -0.114 0.008 0.007 0.006 0.008 0.006 16 6.808 1.872 -0.050 1.725 1.747 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 -0.094 -0.101 -0.111 0.008 0.006 0.005 0.008 0.007 20 6.805 1.872 -0.049 1.735 1.749 1.771 -0.096 -0.103 -0.107 0.008 0.006 0.005 0.008 0.007 22 6.814 1.874 -0.051 1.711 1.744 1.809 -0.090 -0.103 -0.115 0.009 0.007 0.006 0.008 0.006 24 6.805 1.872 -0.049 1.735 1.749 1.771 -0.097 -0.103 -0.107 0.008 0.006 0.005 0.008 0.007 31 6.804 1.862 -0.044 1.763 1.742 1.759 -0.103 -0.104 -0.103 0.007 0.006 0.006 0.008 0.005 32 6.783 1.862 -0.040 1.755 1.717 1.760 -0.100 -0.100 -0.102 0.007 0.006 0.006 0.007 0.005 33 6.795 1.863 -0.043 1.762 1.733 1.755 -0.102 -0.103 -0.102 0.007 0.006 0.006 0.008 0.005 34 6.807 1.864 -0.045 1.772 1.723 1.771 -0.106 -0.100 -0.105 0.008 0.006 0.006 0.008 0.006 35 6.804 1.862 -0.043 1.764 1.741 1.758 -0.103 -0.104 -0.103 0.007 0.006 0.006 0.008 0.006 36 6.802 1.864 -0.044 1.769 1.722 1.768 -0.105 -0.100 -0.104 0.007 0.006 0.006 0.008 0.006 38 6.821 1.860 -0.045 1.755 1.758 1.771 -0.100 -0.105 -0.109 0.008 0.007 0.006 0.008 0.006 40 6.810 1.860 -0.043 1.756 1.747 1.766 -0.101 -0.103 -0.106 0.008 0.006 0.006 0.008 0.006 42 6.819 1.860 -0.044 1.754 1.759 1.768 -0.101 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.813 1.860 -0.043 1.759 1.745 1.769 -0.102 -0.104 -0.106 0.008 0.006 0.006 0.008 0.006 46 6.813 1.859 -0.043 1.739 1.769 1.766 -0.098 -0.106 -0.107 0.008 0.007 0.006 0.008 0.006 48 6.812 1.860 -0.043 1.758 1.749 1.766 -0.102 -0.104 -0.105 0.008 0.006 0.006 0.008 0.006 55 6.833 1.858 -0.045 1.770 1.753 1.781 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.832 1.858 -0.045 1.770 1.749 1.784 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 57 6.833 1.858 -0.045 1.770 1.754 1.781 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.832 1.858 -0.046 1.771 1.750 1.783 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 59 6.833 1.858 -0.045 1.769 1.755 1.781 -0.105 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.831 1.858 -0.045 1.770 1.749 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 1.768 1.778 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.844 1.859 -0.048 1.768 1.783 1.772 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.860 -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 1.768 1.778 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.843 1.860 -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 1.721 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 1.876 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 -0.083 -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 2.547 1.687 0.009 0.114 0.382 0.129 0.012 0.025 0.020 0.006 0.045 0.050 0.055 0.012 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 905 MB siesta: ============================== Begin CG move = 46 ============================== outcoor: Atomic coordinates (fractional): 1.00554082 0.66247036 0.37735958 1 1 Zn 0.50769305 0.66186293 0.37797084 1 2 Zn 1.01841358 0.32894413 0.37728935 1 3 Zn 0.47256450 0.32932783 0.36958829 1 4 Zn 1.00538495 0.99511571 0.37735141 1 5 Zn 0.50947097 0.99542805 0.37836871 1 6 Zn 0.68738675 0.65836494 0.39190642 2 7 O 0.18472614 0.66240248 0.38946509 2 8 O 0.66820757 0.32934053 0.38848632 2 9 O 0.20191790 0.33021286 0.38516378 2 10 O 0.68920351 0.99851088 0.39172573 2 11 O 0.18496582 0.99698060 0.38892427 2 12 O 0.23485620 0.15580348 0.35237747 1 13 Zn 0.43231154 0.15025063 0.34661570 2 14 O 0.73532155 0.82843793 0.35762354 1 15 Zn 0.92961103 0.82899031 0.35187620 2 16 O 0.23552233 0.82884333 0.35615012 1 17 Zn 0.43120337 0.82868820 0.35392042 2 18 O 0.73599242 0.50500853 0.35314262 1 19 Zn 0.92970781 0.49198775 0.35359819 2 20 O 0.23492258 0.50534809 0.35221396 1 21 Zn 0.43178004 0.50511696 0.34638587 2 22 O 0.73575312 0.15489642 0.35410941 1 23 Zn 0.92912843 0.16679770 0.35385785 2 24 O 0.49269857 0.15326646 0.28067683 1 25 Zn 0.98919303 0.82808581 0.28502426 1 26 Zn 0.48558767 0.82695096 0.28704276 1 27 Zn 0.98375997 0.49466475 0.28655986 1 28 Zn 0.49291465 0.49566536 0.28063789 1 29 Zn 0.98318204 0.16136438 0.28679559 1 30 Zn 0.17634239 0.16038170 0.28730114 2 31 O 0.68166550 0.82805960 0.29021762 2 32 O 0.18278333 0.82759883 0.28953876 2 33 O 0.68449212 0.49459430 0.28868240 2 34 O 0.17679416 0.49557388 0.28723483 2 35 O 0.68417664 0.16111067 0.28882793 2 36 O 0.23351964 0.99394276 0.25256196 1 37 Zn 0.42822357 0.98703345 0.25137994 2 38 O 0.73469500 0.66344033 0.25247004 1 39 Zn 0.92803648 0.66184875 0.25235562 2 40 O 0.23512355 0.66220728 0.25241527 1 41 Zn 0.42917014 0.66452767 0.25176872 2 42 O 0.73628740 0.32782152 0.25218352 1 43 Zn 0.92860942 0.32795219 0.25228376 2 44 O 0.23446857 0.32787202 0.25261817 1 45 Zn 0.43005536 0.32522815 0.25202424 2 46 O 0.73583279 0.99279287 0.25242746 1 47 Zn 0.92804478 0.99453418 0.25244484 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 0.64057148 0.34235776 0.44735602 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 0.8935 D Electric field for dipole correction = -0.000000 -0.000000 -0.000431 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.5902 -92230.5890 -92230.5975 0.0197 -3.5104 Dipole moment in unit cell = 0.0000 0.0000 1.1851 D Electric field for dipole correction = -0.000000 -0.000000 -0.000571 Ry/Bohr/e siesta: 2 -92230.5919 -92230.5889 -92230.5974 0.0044 -3.5148 Dipole moment in unit cell = 0.0000 0.0000 1.0445 D Electric field for dipole correction = -0.000000 -0.000000 -0.000503 Ry/Bohr/e siesta: 3 -92230.5903 -92230.5892 -92230.5976 0.0085 -3.5121 Dipole moment in unit cell = 0.0000 0.0000 0.9058 D Electric field for dipole correction = -0.000000 -0.000000 -0.000437 Ry/Bohr/e siesta: 4 -92230.5902 -92230.5899 -92230.5984 0.0013 -3.5076 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: 5 -92230.5901 -92230.5898 -92230.5983 0.0016 -3.5079 Dipole moment in unit cell = 0.0000 0.0000 0.9238 D Electric field for dipole correction = -0.000000 -0.000000 -0.000445 Ry/Bohr/e siesta: 6 -92230.5900 -92230.5898 -92230.5983 0.0004 -3.5103 Dipole moment in unit cell = 0.0000 0.0000 0.9241 D Electric field for dipole correction = -0.000000 -0.000000 -0.000445 Ry/Bohr/e siesta: E_KS(eV) = -92230.5899 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.873118 -5.179409 -2.369081 ---------------------------------------- Max 1.387949 Res 0.356740 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.435624 constrained Stress-tensor-Voigt (kbar): -22.22 -31.28 -13.02 0.03 -0.37 0.72 (Free)E + p*V (eV/cell) -92188.5214 Target enthalpy (eV/cell) -92230.5983 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 0.469 0.211 1.979 1.981 1.972 1.980 1.971 0.007 0.004 0.002 0.002 0.008 0.233 0.179 0.226 2 11.220 0.463 0.217 1.979 1.980 1.975 1.976 1.972 0.007 0.004 0.002 0.003 0.008 0.236 0.179 0.219 3 11.244 0.489 0.208 1.977 1.982 1.971 1.980 1.970 0.008 0.003 0.002 0.003 0.008 0.232 0.177 0.231 4 11.251 0.476 0.236 1.978 1.973 1.967 1.983 1.968 0.008 0.007 0.003 0.003 0.009 0.241 0.188 0.209 5 11.223 0.470 0.211 1.979 1.981 1.972 1.980 1.970 0.007 0.003 0.002 0.003 0.008 0.232 0.179 0.226 6 11.217 0.463 0.216 1.979 1.980 1.975 1.976 1.972 0.007 0.004 0.002 0.003 0.008 0.235 0.179 0.219 13 11.222 0.364 0.235 1.983 1.973 1.977 1.982 1.973 0.002 0.007 0.007 0.003 0.005 0.246 0.244 0.220 15 11.235 0.401 0.214 1.984 1.974 1.978 1.983 1.973 0.003 0.006 0.007 0.004 0.005 0.237 0.242 0.225 17 11.216 0.376 0.223 1.983 1.974 1.978 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.241 0.242 0.220 19 11.205 0.389 0.221 1.983 1.974 1.974 1.980 1.975 0.003 0.006 0.007 0.006 0.005 0.219 0.237 0.225 21 11.222 0.364 0.235 1.984 1.973 1.977 1.982 1.974 0.002 0.006 0.007 0.004 0.005 0.246 0.244 0.220 23 11.203 0.389 0.218 1.983 1.974 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.005 0.220 0.238 0.223 25 11.204 0.371 0.230 1.979 1.976 1.977 1.980 1.974 0.005 0.005 0.005 0.004 0.007 0.239 0.226 0.227 26 11.217 0.401 0.209 1.981 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.237 0.226 0.229 27 11.208 0.392 0.213 1.982 1.974 1.977 1.980 1.976 0.004 0.005 0.007 0.005 0.006 0.233 0.227 0.227 28 11.213 0.398 0.209 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.005 0.006 0.236 0.226 0.228 29 11.203 0.368 0.232 1.979 1.976 1.977 1.980 1.974 0.005 0.005 0.005 0.004 0.007 0.241 0.225 0.226 30 11.213 0.398 0.209 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.005 0.006 0.236 0.226 0.228 37 11.202 0.397 0.206 1.983 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.229 0.230 0.223 39 11.214 0.408 0.202 1.983 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.005 0.227 0.232 0.229 41 11.203 0.397 0.206 1.983 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.231 0.224 43 11.205 0.393 0.209 1.983 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.005 0.226 0.231 0.229 45 11.204 0.407 0.200 1.982 1.976 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.230 0.221 47 11.215 0.407 0.203 1.983 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.005 0.227 0.232 0.230 49 11.172 0.326 0.245 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.005 0.004 0.006 0.236 0.229 0.224 50 11.174 0.339 0.237 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.233 0.228 0.224 51 11.172 0.330 0.243 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.235 0.229 0.224 52 11.171 0.337 0.238 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.232 0.228 0.224 53 11.179 0.333 0.242 1.980 1.975 1.977 1.981 1.975 0.004 0.005 0.005 0.004 0.006 0.238 0.229 0.226 54 11.174 0.339 0.237 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.233 0.228 0.224 61 11.152 0.308 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 63 11.153 0.309 0.252 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.228 0.229 65 11.152 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 0.226 0.229 67 11.153 0.308 0.252 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.227 0.230 69 11.153 0.308 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 71 11.152 0.308 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.227 0.230 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 0.169 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 6.776 1.902 -0.053 1.705 1.831 1.657 -0.085 -0.135 -0.078 0.007 0.006 0.007 0.007 0.005 8 6.777 1.890 -0.048 1.709 1.839 1.650 -0.084 -0.135 -0.076 0.007 0.006 0.007 0.007 0.005 9 6.776 1.853 -0.036 1.750 1.792 1.682 -0.095 -0.109 -0.089 0.006 0.004 0.008 0.005 0.006 10 6.771 1.894 -0.051 1.701 1.865 1.629 -0.084 -0.136 -0.079 0.008 0.006 0.006 0.006 0.005 11 6.780 1.899 -0.052 1.703 1.843 1.656 -0.085 -0.138 -0.078 0.007 0.006 0.007 0.007 0.005 12 6.777 1.888 -0.047 1.706 1.845 1.649 -0.084 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 14 6.810 1.874 -0.050 1.710 1.741 1.806 -0.091 -0.102 -0.114 0.008 0.007 0.006 0.008 0.006 16 6.808 1.872 -0.050 1.725 1.748 1.787 -0.095 -0.103 -0.109 0.008 0.006 0.005 0.008 0.007 18 6.809 1.871 -0.049 1.731 1.740 1.788 -0.094 -0.101 -0.111 0.008 0.006 0.005 0.008 0.007 20 6.805 1.872 -0.049 1.735 1.749 1.771 -0.096 -0.103 -0.107 0.008 0.006 0.005 0.008 0.007 22 6.814 1.874 -0.051 1.711 1.744 1.809 -0.090 -0.103 -0.115 0.009 0.007 0.006 0.008 0.006 24 6.805 1.872 -0.049 1.735 1.749 1.771 -0.097 -0.103 -0.107 0.008 0.006 0.005 0.008 0.007 31 6.804 1.862 -0.044 1.763 1.742 1.759 -0.103 -0.104 -0.103 0.007 0.006 0.006 0.008 0.005 32 6.783 1.862 -0.040 1.755 1.717 1.759 -0.100 -0.100 -0.102 0.007 0.006 0.006 0.007 0.005 33 6.796 1.863 -0.042 1.763 1.733 1.755 -0.102 -0.103 -0.102 0.007 0.006 0.006 0.008 0.005 34 6.807 1.864 -0.045 1.772 1.723 1.771 -0.106 -0.100 -0.105 0.008 0.006 0.006 0.008 0.006 35 6.804 1.862 -0.043 1.763 1.741 1.759 -0.103 -0.104 -0.103 0.007 0.006 0.006 0.008 0.006 36 6.802 1.865 -0.044 1.769 1.722 1.768 -0.105 -0.101 -0.104 0.007 0.006 0.006 0.008 0.006 38 6.821 1.860 -0.045 1.755 1.758 1.770 -0.100 -0.105 -0.109 0.008 0.006 0.006 0.008 0.006 40 6.810 1.860 -0.043 1.756 1.748 1.766 -0.101 -0.104 -0.106 0.008 0.006 0.006 0.008 0.006 42 6.819 1.860 -0.044 1.754 1.759 1.768 -0.101 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.813 1.860 -0.043 1.759 1.745 1.769 -0.102 -0.104 -0.106 0.008 0.006 0.006 0.008 0.006 46 6.813 1.859 -0.043 1.739 1.769 1.766 -0.098 -0.106 -0.107 0.008 0.007 0.006 0.008 0.006 48 6.812 1.860 -0.043 1.758 1.749 1.766 -0.102 -0.104 -0.105 0.008 0.006 0.006 0.008 0.006 55 6.833 1.858 -0.045 1.770 1.754 1.781 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.832 1.858 -0.045 1.770 1.749 1.784 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 57 6.833 1.858 -0.045 1.770 1.754 1.781 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.832 1.858 -0.046 1.771 1.750 1.783 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 59 6.833 1.858 -0.045 1.769 1.755 1.780 -0.105 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.831 1.858 -0.045 1.770 1.749 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 1.768 1.778 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.844 1.859 -0.048 1.768 1.783 1.772 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.860 -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 1.768 1.778 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.843 1.860 -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 1.721 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 1.876 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 -0.083 -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 2.546 1.687 0.009 0.114 0.382 0.129 0.012 0.025 0.021 0.006 0.045 0.050 0.055 0.012 mulliken: Qtot = 867.000 cgvc: Finished line minimization 15. Mean atomic displacement = 0.0302 * Maximum dynamic memory allocated = 907 MB siesta: ============================== Begin CG move = 47 ============================== outcoor: Atomic coordinates (fractional): 1.00473392 0.66234968 0.37730790 1 1 Zn 0.50554126 0.66122426 0.37770861 1 2 Zn 1.01980103 0.32855135 0.37667152 1 3 Zn 0.47363697 0.32642268 0.37164233 1 4 Zn 1.00481356 0.99477115 0.37705243 1 5 Zn 0.50813040 0.99519754 0.37839024 1 6 Zn 0.68636236 0.65845702 0.39168621 2 7 O 0.18509837 0.66245240 0.38959736 2 8 O 0.66639011 0.32936843 0.38812125 2 9 O 0.20320124 0.33012401 0.38460900 2 10 O 0.68849403 0.99775234 0.39138635 2 11 O 0.18499922 0.99685254 0.38874235 2 12 O 0.23579800 0.15448449 0.35238433 1 13 Zn 0.43215373 0.15221862 0.34692611 2 14 O 0.73476632 0.82849265 0.35773115 1 15 Zn 0.92909148 0.82832444 0.35189277 2 16 O 0.23504427 0.82902894 0.35607623 1 17 Zn 0.43189410 0.82854953 0.35310219 2 18 O 0.73526172 0.50500333 0.35221482 1 19 Zn 0.92891257 0.49316346 0.35335446 2 20 O 0.23538931 0.50479751 0.35237670 1 21 Zn 0.43126101 0.50493343 0.34640308 2 22 O 0.73506072 0.15426387 0.35363075 1 23 Zn 0.92865401 0.16512334 0.35379307 2 24 O 0.49300225 0.15424290 0.28129025 1 25 Zn 0.98646610 0.82806711 0.28600317 1 26 Zn 0.48353061 0.82721896 0.28688587 1 27 Zn 0.98481124 0.49467943 0.28652788 1 28 Zn 0.49295689 0.49490661 0.28099297 1 29 Zn 0.98461032 0.16150646 0.28638306 1 30 Zn 0.17543771 0.16102394 0.28736907 2 31 O 0.67993165 0.82787605 0.29055233 2 32 O 0.18225180 0.82786661 0.28927789 2 33 O 0.68441034 0.49515712 0.28838857 2 34 O 0.17583922 0.49518574 0.28730794 2 35 O 0.68471423 0.16089853 0.28879844 2 36 O 0.23422806 0.99423414 0.25257025 1 37 Zn 0.42936645 0.98856676 0.25141634 2 38 O 0.73498633 0.66399282 0.25278124 1 39 Zn 0.93023036 0.66145459 0.25249335 2 40 O 0.23463509 0.66160207 0.25241830 1 41 Zn 0.43026117 0.66328104 0.25182300 2 42 O 0.73599752 0.32751456 0.25225824 1 43 Zn 0.92939846 0.32783121 0.25266673 2 44 O 0.23416164 0.32800702 0.25261554 1 45 Zn 0.43067507 0.32552624 0.25188662 2 46 O 0.73507943 0.99228120 0.25271762 1 47 Zn 0.93001787 0.99509576 0.25251330 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 0.64869276 0.34348901 0.44707196 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 1.3842 D Electric field for dipole correction = -0.000000 -0.000000 -0.000667 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.6744 -92230.7397 -92230.7482 0.0472 -3.5033 Dipole moment in unit cell = -0.0000 -0.0000 -2.7542 D Electric field for dipole correction = 0.000000 0.000000 0.001327 Ry/Bohr/e siesta: 2 -92231.1733 -92230.5492 -92230.5577 0.0573 -3.7431 Dipole moment in unit cell = 0.0000 0.0000 0.6199 D Electric field for dipole correction = -0.000000 -0.000000 -0.000299 Ry/Bohr/e siesta: 3 -92230.6578 -92230.7233 -92230.7319 0.0278 -3.4983 Dipole moment in unit cell = 0.0000 0.0000 0.6659 D Electric field for dipole correction = -0.000000 -0.000000 -0.000321 Ry/Bohr/e siesta: 4 -92230.6565 -92230.7232 -92230.7317 0.0278 -3.4987 Dipole moment in unit cell = 0.0000 0.0000 0.6743 D Electric field for dipole correction = -0.000000 -0.000000 -0.000325 Ry/Bohr/e siesta: 5 -92230.6546 -92230.6619 -92230.6705 0.0169 -3.5290 Dipole moment in unit cell = 0.0000 0.0000 1.0435 D Electric field for dipole correction = -0.000000 -0.000000 -0.000503 Ry/Bohr/e siesta: 6 -92230.6523 -92230.6572 -92230.6657 0.0139 -3.5371 Dipole moment in unit cell = 0.0000 0.0000 1.0628 D Electric field for dipole correction = -0.000000 -0.000000 -0.000512 Ry/Bohr/e siesta: 7 -92230.6471 -92230.6466 -92230.6551 0.0089 -3.5209 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: 8 -92230.6460 -92230.6391 -92230.6475 0.0060 -3.5044 Dipole moment in unit cell = 0.0000 0.0000 0.9837 D Electric field for dipole correction = -0.000000 -0.000000 -0.000474 Ry/Bohr/e siesta: 9 -92230.6443 -92230.6383 -92230.6468 0.0028 -3.5093 Dipole moment in unit cell = 0.0000 0.0000 0.9548 D Electric field for dipole correction = -0.000000 -0.000000 -0.000460 Ry/Bohr/e siesta: 10 -92230.6442 -92230.6376 -92230.6460 0.0023 -3.5098 Dipole moment in unit cell = 0.0000 0.0000 0.9401 D Electric field for dipole correction = -0.000000 -0.000000 -0.000453 Ry/Bohr/e siesta: 11 -92230.6441 -92230.6399 -92230.6484 0.0011 -3.5098 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: 12 -92230.6441 -92230.6401 -92230.6486 0.0010 -3.5098 Dipole moment in unit cell = 0.0000 0.0000 0.9355 D Electric field for dipole correction = -0.000000 -0.000000 -0.000451 Ry/Bohr/e siesta: 13 -92230.6441 -92230.6419 -92230.6504 0.0004 -3.5103 Dipole moment in unit cell = 0.0000 0.0000 0.9347 D Electric field for dipole correction = -0.000000 -0.000000 -0.000451 Ry/Bohr/e siesta: E_KS(eV) = -92230.6422 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.405856 -4.884006 -1.660302 ---------------------------------------- Max 1.388170 Res 0.360484 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.650540 constrained Stress-tensor-Voigt (kbar): -21.78 -31.50 -13.82 -0.26 -0.65 0.76 (Free)E + p*V (eV/cell) -92188.2080 Target enthalpy (eV/cell) -92230.6507 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 0.470 0.211 1.979 1.981 1.972 1.980 1.971 0.007 0.004 0.002 0.002 0.008 0.233 0.179 0.226 2 11.219 0.463 0.216 1.979 1.979 1.975 1.976 1.972 0.006 0.004 0.002 0.003 0.008 0.237 0.179 0.220 3 11.254 0.500 0.206 1.977 1.983 1.971 1.980 1.970 0.008 0.003 0.002 0.003 0.008 0.232 0.177 0.232 4 11.251 0.483 0.228 1.979 1.973 1.968 1.982 1.970 0.008 0.007 0.003 0.003 0.009 0.242 0.187 0.209 5 11.221 0.468 0.211 1.979 1.981 1.972 1.980 1.971 0.007 0.003 0.002 0.002 0.008 0.232 0.178 0.226 6 11.219 0.468 0.214 1.979 1.980 1.975 1.977 1.972 0.006 0.004 0.002 0.003 0.008 0.234 0.178 0.220 13 11.217 0.357 0.238 1.983 1.973 1.978 1.982 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.244 0.220 15 11.232 0.396 0.216 1.983 1.974 1.978 1.983 1.974 0.003 0.006 0.007 0.004 0.005 0.238 0.243 0.223 17 11.223 0.382 0.221 1.983 1.974 1.978 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.242 0.243 0.220 19 11.205 0.390 0.222 1.983 1.974 1.973 1.980 1.975 0.003 0.007 0.008 0.006 0.005 0.218 0.237 0.224 21 11.218 0.359 0.237 1.984 1.973 1.977 1.982 1.973 0.002 0.006 0.007 0.004 0.005 0.245 0.244 0.221 23 11.202 0.388 0.219 1.983 1.974 1.975 1.981 1.975 0.004 0.007 0.007 0.006 0.005 0.219 0.238 0.224 25 11.202 0.370 0.230 1.979 1.975 1.977 1.980 1.974 0.005 0.005 0.005 0.004 0.007 0.239 0.225 0.227 26 11.215 0.399 0.209 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.226 0.229 27 11.201 0.384 0.216 1.982 1.973 1.977 1.980 1.975 0.004 0.005 0.007 0.005 0.006 0.233 0.227 0.227 28 11.207 0.385 0.216 1.982 1.974 1.977 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.237 0.226 0.229 29 11.197 0.363 0.233 1.979 1.975 1.977 1.980 1.974 0.005 0.005 0.005 0.004 0.007 0.240 0.226 0.225 30 11.207 0.384 0.217 1.982 1.974 1.977 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.237 0.226 0.228 37 11.205 0.403 0.203 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.229 0.231 0.222 39 11.218 0.414 0.199 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.232 0.228 41 11.206 0.404 0.202 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.228 0.231 0.223 43 11.204 0.395 0.209 1.983 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.225 0.231 0.229 45 11.204 0.407 0.201 1.982 1.976 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.230 0.221 47 11.221 0.417 0.198 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.232 0.229 49 11.170 0.325 0.245 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.236 0.228 0.224 50 11.172 0.337 0.237 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.233 0.228 0.224 51 11.172 0.330 0.242 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.235 0.229 0.224 52 11.173 0.339 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 0.224 53 11.177 0.331 0.243 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.237 0.229 0.225 54 11.172 0.338 0.237 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 61 11.152 0.308 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 63 11.153 0.309 0.251 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 11.152 0.307 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.226 0.229 67 11.152 0.308 0.252 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.227 0.230 69 11.152 0.308 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 71 11.152 0.308 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.227 0.230 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 0.480 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 6.773 1.902 -0.053 1.704 1.829 1.658 -0.085 -0.135 -0.079 0.007 0.006 0.007 0.007 0.005 8 6.774 1.891 -0.048 1.707 1.839 1.649 -0.083 -0.135 -0.077 0.007 0.006 0.007 0.007 0.005 9 6.785 1.856 -0.039 1.757 1.804 1.677 -0.097 -0.113 -0.088 0.006 0.004 0.008 0.005 0.006 10 6.774 1.893 -0.051 1.702 1.870 1.626 -0.084 -0.136 -0.078 0.008 0.006 0.006 0.006 0.005 11 6.780 1.898 -0.052 1.703 1.845 1.656 -0.085 -0.138 -0.078 0.007 0.006 0.007 0.007 0.005 12 6.778 1.888 -0.048 1.706 1.846 1.651 -0.084 -0.136 -0.077 0.007 0.006 0.007 0.007 0.005 14 6.817 1.874 -0.052 1.719 1.740 1.810 -0.092 -0.102 -0.115 0.009 0.007 0.006 0.008 0.006 16 6.814 1.872 -0.051 1.731 1.747 1.791 -0.097 -0.103 -0.111 0.008 0.007 0.005 0.008 0.007 18 6.812 1.871 -0.049 1.733 1.736 1.794 -0.095 -0.100 -0.112 0.008 0.006 0.005 0.008 0.007 20 6.803 1.871 -0.049 1.734 1.751 1.768 -0.096 -0.104 -0.106 0.008 0.006 0.005 0.008 0.007 22 6.811 1.873 -0.050 1.718 1.738 1.806 -0.093 -0.102 -0.114 0.008 0.007 0.006 0.008 0.006 24 6.802 1.871 -0.049 1.730 1.753 1.768 -0.095 -0.104 -0.106 0.008 0.006 0.005 0.008 0.007 31 6.807 1.862 -0.044 1.766 1.744 1.757 -0.104 -0.105 -0.102 0.007 0.006 0.006 0.008 0.006 32 6.783 1.862 -0.040 1.754 1.717 1.762 -0.100 -0.100 -0.103 0.007 0.006 0.006 0.008 0.005 33 6.792 1.862 -0.042 1.759 1.731 1.757 -0.101 -0.102 -0.103 0.007 0.006 0.006 0.008 0.005 34 6.813 1.864 -0.046 1.774 1.725 1.776 -0.107 -0.100 -0.106 0.008 0.006 0.006 0.008 0.006 35 6.806 1.862 -0.044 1.765 1.744 1.758 -0.104 -0.105 -0.102 0.007 0.006 0.006 0.008 0.006 36 6.807 1.865 -0.045 1.770 1.724 1.771 -0.106 -0.101 -0.105 0.008 0.006 0.006 0.008 0.006 38 6.822 1.860 -0.045 1.756 1.758 1.772 -0.100 -0.104 -0.110 0.008 0.007 0.006 0.008 0.006 40 6.809 1.860 -0.043 1.755 1.745 1.769 -0.100 -0.103 -0.107 0.008 0.006 0.006 0.008 0.006 42 6.818 1.859 -0.044 1.753 1.758 1.770 -0.100 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 44 6.813 1.860 -0.043 1.758 1.746 1.770 -0.101 -0.104 -0.106 0.008 0.006 0.006 0.008 0.006 46 6.813 1.859 -0.043 1.741 1.766 1.766 -0.098 -0.105 -0.108 0.008 0.007 0.006 0.008 0.006 48 6.810 1.860 -0.043 1.755 1.745 1.769 -0.101 -0.103 -0.107 0.008 0.006 0.006 0.008 0.006 55 6.833 1.858 -0.045 1.769 1.754 1.782 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.830 1.858 -0.045 1.769 1.749 1.783 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 57 6.834 1.858 -0.045 1.770 1.754 1.782 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.832 1.858 -0.046 1.772 1.749 1.783 -0.106 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 59 6.833 1.858 -0.045 1.769 1.755 1.781 -0.105 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.830 1.858 -0.045 1.769 1.748 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 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.844 1.859 -0.048 1.768 1.782 1.772 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.860 -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 1.768 1.778 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.843 1.860 -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 1.721 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 1.876 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 -0.083 -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 2.539 1.680 0.009 0.116 0.386 0.126 0.012 0.023 0.020 0.006 0.045 0.050 0.054 0.013 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 908 MB siesta: ============================== Begin CG move = 48 ============================== outcoor: Atomic coordinates (fractional): 1.00486827 0.66236977 0.37731651 1 1 Zn 0.50589955 0.66133060 0.37775227 1 2 Zn 1.01957001 0.32861675 0.37677439 1 3 Zn 0.47345840 0.32690640 0.37130032 1 4 Zn 1.00490870 0.99482852 0.37710221 1 5 Zn 0.50835361 0.99523592 0.37838666 1 6 Zn 0.68653293 0.65844169 0.39172288 2 7 O 0.18503639 0.66244409 0.38957534 2 8 O 0.66669273 0.32936378 0.38818203 2 9 O 0.20298755 0.33013880 0.38470137 2 10 O 0.68861216 0.99787864 0.39144286 2 11 O 0.18499366 0.99687386 0.38877264 2 12 O 0.23564119 0.15470411 0.35238318 1 13 Zn 0.43218001 0.15189094 0.34687443 2 14 O 0.73485877 0.82848354 0.35771323 1 15 Zn 0.92917799 0.82843531 0.35189001 2 16 O 0.23512387 0.82899804 0.35608853 1 17 Zn 0.43177909 0.82857262 0.35323843 2 18 O 0.73538339 0.50500420 0.35236931 1 19 Zn 0.92904498 0.49296769 0.35339504 2 20 O 0.23531160 0.50488919 0.35234960 1 21 Zn 0.43134743 0.50496399 0.34640021 2 22 O 0.73517601 0.15436919 0.35371045 1 23 Zn 0.92873301 0.16540213 0.35380386 2 24 O 0.49295168 0.15408032 0.28118811 1 25 Zn 0.98692015 0.82807023 0.28584018 1 26 Zn 0.48387313 0.82717434 0.28691200 1 27 Zn 0.98463619 0.49467699 0.28653320 1 28 Zn 0.49294985 0.49503295 0.28093385 1 29 Zn 0.98437250 0.16148281 0.28645175 1 30 Zn 0.17558834 0.16091700 0.28735776 2 31 O 0.68022034 0.82790661 0.29049660 2 32 O 0.18234030 0.82782202 0.28932132 2 33 O 0.68442396 0.49506341 0.28843749 2 34 O 0.17599822 0.49525037 0.28729577 2 35 O 0.68462472 0.16093386 0.28880335 2 36 O 0.23411010 0.99418562 0.25256887 1 37 Zn 0.42917615 0.98831146 0.25141028 2 38 O 0.73493782 0.66390083 0.25272943 1 39 Zn 0.92986507 0.66152022 0.25247042 2 40 O 0.23471642 0.66170284 0.25241780 1 41 Zn 0.43007951 0.66348861 0.25181396 2 42 O 0.73604578 0.32756567 0.25224580 1 43 Zn 0.92926708 0.32785135 0.25260296 2 44 O 0.23421275 0.32798454 0.25261598 1 45 Zn 0.43057189 0.32547660 0.25190953 2 46 O 0.73520486 0.99236640 0.25266931 1 47 Zn 0.92968934 0.99500225 0.25250190 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 0.64734052 0.34330065 0.44711926 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 0.8870 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 -92230.6479 -92230.6223 -92230.6308 0.0194 -3.5125 Dipole moment in unit cell = 0.0000 0.0000 1.2766 D Electric field for dipole correction = -0.000000 -0.000000 -0.000615 Ry/Bohr/e siesta: 2 -92230.6514 -92230.6445 -92230.6530 0.0105 -3.5109 Dipole moment in unit cell = 0.0000 0.0000 0.9967 D Electric field for dipole correction = -0.000000 -0.000000 -0.000480 Ry/Bohr/e siesta: 3 -92230.6470 -92230.6296 -92230.6380 0.0135 -3.5112 Dipole moment in unit cell = 0.0000 0.0000 0.9373 D Electric field for dipole correction = -0.000000 -0.000000 -0.000452 Ry/Bohr/e siesta: 4 -92230.6470 -92230.6362 -92230.6447 0.0083 -3.5076 Dipole moment in unit cell = 0.0000 0.0000 0.9404 D Electric field for dipole correction = -0.000000 -0.000000 -0.000453 Ry/Bohr/e siesta: 5 -92230.6471 -92230.6403 -92230.6488 0.0050 -3.5061 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: 6 -92230.6470 -92230.6453 -92230.6538 0.0011 -3.5109 Dipole moment in unit cell = 0.0000 0.0000 0.9439 D Electric field for dipole correction = -0.000000 -0.000000 -0.000455 Ry/Bohr/e siesta: 7 -92230.6469 -92230.6453 -92230.6538 0.0010 -3.5110 Dipole moment in unit cell = 0.0000 0.0000 0.9324 D Electric field for dipole correction = -0.000000 -0.000000 -0.000449 Ry/Bohr/e siesta: 8 -92230.6470 -92230.6466 -92230.6551 0.0004 -3.5099 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: E_KS(eV) = -92230.6467 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.256728 -4.932135 -1.924167 ---------------------------------------- Max 1.388362 Res 0.357154 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.501121 constrained Stress-tensor-Voigt (kbar): -21.83 -31.44 -13.66 -0.21 -0.59 0.77 (Free)E + p*V (eV/cell) -92188.3199 Target enthalpy (eV/cell) -92230.6552 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 0.470 0.211 1.979 1.981 1.972 1.980 1.971 0.007 0.004 0.002 0.002 0.008 0.233 0.179 0.226 2 11.219 0.463 0.216 1.979 1.979 1.975 1.976 1.972 0.006 0.004 0.002 0.003 0.008 0.236 0.179 0.220 3 11.253 0.498 0.206 1.977 1.983 1.971 1.980 1.970 0.008 0.003 0.002 0.003 0.008 0.232 0.177 0.232 4 11.251 0.482 0.229 1.979 1.973 1.968 1.982 1.970 0.008 0.007 0.003 0.003 0.009 0.242 0.187 0.209 5 11.221 0.468 0.211 1.979 1.981 1.972 1.980 1.971 0.007 0.003 0.002 0.002 0.008 0.232 0.178 0.226 6 11.219 0.467 0.214 1.979 1.980 1.975 1.977 1.972 0.006 0.004 0.002 0.003 0.008 0.234 0.178 0.220 13 11.218 0.358 0.237 1.983 1.973 1.978 1.982 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.244 0.220 15 11.232 0.397 0.216 1.983 1.974 1.978 1.983 1.974 0.003 0.006 0.007 0.004 0.005 0.238 0.242 0.223 17 11.222 0.381 0.221 1.983 1.974 1.978 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.242 0.243 0.220 19 11.205 0.390 0.222 1.983 1.974 1.973 1.980 1.975 0.003 0.006 0.008 0.006 0.005 0.218 0.237 0.224 21 11.219 0.360 0.236 1.984 1.973 1.977 1.982 1.973 0.002 0.006 0.007 0.004 0.005 0.245 0.244 0.221 23 11.202 0.388 0.219 1.983 1.974 1.975 1.981 1.975 0.004 0.007 0.007 0.006 0.005 0.219 0.238 0.223 25 11.202 0.370 0.230 1.979 1.975 1.977 1.980 1.974 0.005 0.005 0.005 0.004 0.007 0.239 0.226 0.227 26 11.216 0.399 0.209 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.226 0.229 27 11.202 0.385 0.216 1.982 1.973 1.977 1.980 1.975 0.004 0.005 0.007 0.005 0.006 0.233 0.227 0.227 28 11.208 0.387 0.215 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.226 0.229 29 11.198 0.364 0.232 1.979 1.975 1.977 1.980 1.974 0.005 0.005 0.005 0.004 0.007 0.240 0.226 0.225 30 11.208 0.386 0.215 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.226 0.228 37 11.204 0.402 0.204 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.229 0.231 0.222 39 11.217 0.413 0.199 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.232 0.228 41 11.205 0.403 0.203 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.228 0.231 0.223 43 11.205 0.394 0.209 1.983 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.225 0.231 0.229 45 11.204 0.407 0.200 1.982 1.976 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.230 0.221 47 11.220 0.416 0.199 1.983 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.227 0.232 0.229 49 11.170 0.325 0.245 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.236 0.228 0.224 50 11.172 0.337 0.237 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.233 0.228 0.224 51 11.172 0.330 0.242 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.235 0.229 0.224 52 11.173 0.339 0.237 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 53 11.178 0.331 0.243 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.237 0.229 0.225 54 11.172 0.338 0.237 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 61 11.152 0.308 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 63 11.153 0.309 0.252 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.228 0.230 65 11.152 0.307 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.226 0.229 67 11.152 0.308 0.252 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.227 0.230 69 11.153 0.308 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 71 11.152 0.308 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.227 0.230 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 0.480 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 6.773 1.902 -0.053 1.704 1.830 1.658 -0.085 -0.135 -0.078 0.007 0.006 0.007 0.007 0.005 8 6.774 1.891 -0.048 1.707 1.839 1.649 -0.084 -0.135 -0.077 0.007 0.006 0.007 0.007 0.005 9 6.784 1.856 -0.038 1.756 1.802 1.678 -0.097 -0.113 -0.088 0.006 0.004 0.008 0.005 0.006 10 6.773 1.893 -0.051 1.702 1.869 1.627 -0.084 -0.136 -0.078 0.008 0.006 0.006 0.006 0.005 11 6.780 1.898 -0.052 1.703 1.845 1.656 -0.085 -0.138 -0.078 0.007 0.006 0.007 0.007 0.005 12 6.778 1.888 -0.048 1.706 1.846 1.651 -0.084 -0.136 -0.077 0.007 0.006 0.007 0.007 0.005 14 6.816 1.874 -0.052 1.717 1.740 1.809 -0.092 -0.102 -0.115 0.009 0.007 0.006 0.008 0.006 16 6.814 1.872 -0.051 1.730 1.747 1.790 -0.096 -0.103 -0.111 0.008 0.007 0.005 0.008 0.007 18 6.812 1.871 -0.049 1.732 1.737 1.793 -0.095 -0.101 -0.112 0.008 0.006 0.005 0.008 0.007 20 6.803 1.871 -0.049 1.734 1.750 1.769 -0.096 -0.104 -0.106 0.008 0.006 0.005 0.008 0.007 22 6.811 1.873 -0.050 1.717 1.739 1.806 -0.093 -0.102 -0.114 0.008 0.007 0.006 0.008 0.006 24 6.802 1.871 -0.049 1.731 1.752 1.768 -0.095 -0.104 -0.106 0.008 0.006 0.005 0.008 0.007 31 6.806 1.862 -0.044 1.765 1.744 1.757 -0.104 -0.105 -0.102 0.007 0.006 0.006 0.008 0.006 32 6.783 1.862 -0.040 1.755 1.717 1.761 -0.100 -0.100 -0.103 0.007 0.006 0.006 0.008 0.005 33 6.793 1.862 -0.042 1.759 1.731 1.757 -0.101 -0.102 -0.103 0.007 0.006 0.006 0.008 0.005 34 6.812 1.864 -0.046 1.773 1.724 1.775 -0.107 -0.100 -0.106 0.008 0.006 0.006 0.008 0.006 35 6.806 1.862 -0.044 1.765 1.743 1.758 -0.104 -0.105 -0.102 0.007 0.006 0.006 0.008 0.006 36 6.806 1.865 -0.045 1.770 1.723 1.771 -0.105 -0.101 -0.105 0.007 0.006 0.006 0.008 0.006 38 6.822 1.860 -0.045 1.756 1.758 1.772 -0.100 -0.104 -0.109 0.008 0.007 0.006 0.008 0.006 40 6.810 1.860 -0.043 1.755 1.745 1.769 -0.100 -0.103 -0.106 0.008 0.006 0.006 0.008 0.006 42 6.818 1.859 -0.044 1.753 1.758 1.770 -0.100 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 44 6.813 1.860 -0.043 1.758 1.746 1.770 -0.101 -0.104 -0.106 0.008 0.006 0.006 0.008 0.006 46 6.813 1.859 -0.043 1.741 1.767 1.766 -0.098 -0.105 -0.108 0.008 0.007 0.006 0.008 0.006 48 6.810 1.860 -0.043 1.756 1.746 1.769 -0.101 -0.103 -0.106 0.008 0.006 0.006 0.008 0.006 55 6.833 1.858 -0.045 1.769 1.754 1.781 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.831 1.858 -0.045 1.769 1.749 1.783 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 57 6.834 1.858 -0.045 1.770 1.754 1.782 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.832 1.858 -0.046 1.771 1.749 1.783 -0.106 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 59 6.833 1.858 -0.045 1.769 1.755 1.781 -0.105 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.830 1.858 -0.045 1.770 1.749 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 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.844 1.859 -0.048 1.768 1.782 1.772 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.860 -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 1.768 1.778 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.843 1.860 -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 1.721 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 1.876 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 -0.083 -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 2.540 1.681 0.009 0.116 0.385 0.126 0.012 0.024 0.020 0.006 0.045 0.050 0.054 0.013 mulliken: Qtot = 867.000 cgvc: Finished line minimization 16. Mean atomic displacement = 0.0252 * Maximum dynamic memory allocated = 910 MB siesta: ============================== Begin CG move = 49 ============================== outcoor: Atomic coordinates (fractional): 1.00563058 0.66174711 0.37727283 1 1 Zn 0.50486152 0.66133939 0.37744378 1 2 Zn 1.02100025 0.32839330 0.37621295 1 3 Zn 0.47398149 0.32839945 0.37264980 1 4 Zn 1.00527753 0.99478132 0.37695063 1 5 Zn 0.50614162 0.99397381 0.37834406 1 6 Zn 0.68503919 0.65788737 0.39132751 2 7 O 0.18504910 0.66220941 0.38944088 2 8 O 0.66528240 0.32939393 0.38779822 2 9 O 0.20370966 0.32943609 0.38420673 2 10 O 0.68721317 0.99757101 0.39117320 2 11 O 0.18489275 0.99625585 0.38857232 2 12 O 0.23607348 0.15353307 0.35238768 1 13 Zn 0.43177820 0.15197209 0.34709874 2 14 O 0.73502470 0.82791380 0.35779654 1 15 Zn 0.92754488 0.82802406 0.35186157 2 16 O 0.23541358 0.82867204 0.35601805 1 17 Zn 0.43156590 0.82922822 0.35256790 2 18 O 0.73533549 0.50459484 0.35223633 1 19 Zn 0.92814560 0.49242151 0.35318473 2 20 O 0.23573751 0.50466801 0.35252402 1 21 Zn 0.43112208 0.50288867 0.34668191 2 22 O 0.73555998 0.15370471 0.35307297 1 23 Zn 0.92801647 0.16503633 0.35354528 2 24 O 0.49340664 0.15532464 0.28199254 1 25 Zn 0.98429660 0.82814031 0.28670940 1 26 Zn 0.48458800 0.82711057 0.28664582 1 27 Zn 0.98433148 0.49468991 0.28605549 1 28 Zn 0.49280859 0.49473033 0.28147534 1 29 Zn 0.98431999 0.16169590 0.28601471 1 30 Zn 0.17714137 0.16143443 0.28726762 2 31 O 0.67887150 0.82801090 0.29056631 2 32 O 0.18190824 0.82808981 0.28898455 2 33 O 0.68471034 0.49473961 0.28789025 2 34 O 0.17721629 0.49506084 0.28720573 2 35 O 0.68515416 0.16141225 0.28865207 2 36 O 0.23500191 0.99430671 0.25249908 1 37 Zn 0.42934733 0.98993543 0.25148394 2 38 O 0.73603273 0.66466965 0.25267430 1 39 Zn 0.93098591 0.66137530 0.25265600 2 40 O 0.23455583 0.66166992 0.25242074 1 41 Zn 0.43051824 0.66243583 0.25177995 2 42 O 0.73596353 0.32763597 0.25209510 1 43 Zn 0.93007641 0.32817766 0.25283327 2 44 O 0.23485387 0.32813712 0.25252554 1 45 Zn 0.43065459 0.32538282 0.25186552 2 46 O 0.73527838 0.99173218 0.25275260 1 47 Zn 0.93086514 0.99503619 0.25261108 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 0.65378152 0.34464764 0.44690777 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 1.2657 D Electric field for dipole correction = -0.000000 -0.000000 -0.000610 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.7228 -92230.8370 -92230.8455 0.0396 -3.4869 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: 2 -92230.8954 -92230.6565 -92230.6650 0.0571 -3.5785 Dipole moment in unit cell = 0.0000 0.0000 0.7531 D Electric field for dipole correction = -0.000000 -0.000000 -0.000363 Ry/Bohr/e siesta: 3 -92230.7088 -92230.8026 -92230.8112 0.0242 -3.4958 Dipole moment in unit cell = 0.0000 0.0000 0.7753 D Electric field for dipole correction = -0.000000 -0.000000 -0.000374 Ry/Bohr/e siesta: 4 -92230.7076 -92230.7973 -92230.8059 0.0230 -3.4981 Dipole moment in unit cell = 0.0000 0.0000 0.9621 D Electric field for dipole correction = -0.000000 -0.000000 -0.000464 Ry/Bohr/e siesta: 5 -92230.7077 -92230.7475 -92230.7561 0.0123 -3.5192 Dipole moment in unit cell = 0.0000 0.0000 1.0983 D Electric field for dipole correction = -0.000000 -0.000000 -0.000529 Ry/Bohr/e siesta: 6 -92230.7047 -92230.7348 -92230.7433 0.0093 -3.5155 Dipole moment in unit cell = 0.0000 0.0000 0.9545 D Electric field for dipole correction = -0.000000 -0.000000 -0.000460 Ry/Bohr/e siesta: 7 -92230.7040 -92230.7051 -92230.7135 0.0065 -3.4998 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: 8 -92230.7035 -92230.7044 -92230.7129 0.0054 -3.4999 Dipole moment in unit cell = 0.0000 0.0000 1.0107 D Electric field for dipole correction = -0.000000 -0.000000 -0.000487 Ry/Bohr/e siesta: 9 -92230.7026 -92230.6990 -92230.7075 0.0015 -3.5032 Dipole moment in unit cell = 0.0000 0.0000 0.9941 D Electric field for dipole correction = -0.000000 -0.000000 -0.000479 Ry/Bohr/e siesta: 10 -92230.7024 -92230.6999 -92230.7084 0.0008 -3.5017 Dipole moment in unit cell = 0.0000 0.0000 1.0017 D Electric field for dipole correction = -0.000000 -0.000000 -0.000483 Ry/Bohr/e siesta: 11 -92230.7024 -92230.7000 -92230.7084 0.0007 -3.5020 Dipole moment in unit cell = 0.0000 0.0000 1.0001 D Electric field for dipole correction = -0.000000 -0.000000 -0.000482 Ry/Bohr/e siesta: 12 -92230.7024 -92230.7011 -92230.7096 0.0002 -3.5026 Dipole moment in unit cell = 0.0000 0.0000 0.9999 D Electric field for dipole correction = -0.000000 -0.000000 -0.000482 Ry/Bohr/e siesta: E_KS(eV) = -92230.7011 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.080317 -4.670428 -0.968914 ---------------------------------------- Max 1.386944 Res 0.355908 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.411811 constrained Stress-tensor-Voigt (kbar): -22.48 -31.49 -14.19 -0.12 -0.42 0.81 (Free)E + p*V (eV/cell) -92187.6018 Target enthalpy (eV/cell) -92230.7096 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 0.475 0.210 1.979 1.982 1.972 1.979 1.971 0.007 0.003 0.002 0.003 0.008 0.233 0.179 0.226 2 11.221 0.465 0.215 1.979 1.979 1.975 1.977 1.972 0.006 0.004 0.002 0.003 0.008 0.236 0.179 0.220 3 11.258 0.502 0.207 1.977 1.983 1.971 1.980 1.970 0.008 0.003 0.002 0.004 0.008 0.233 0.179 0.232 4 11.246 0.482 0.225 1.979 1.973 1.968 1.982 1.971 0.008 0.007 0.003 0.003 0.009 0.242 0.185 0.209 5 11.224 0.472 0.211 1.979 1.982 1.972 1.980 1.970 0.007 0.003 0.002 0.003 0.008 0.232 0.178 0.226 6 11.217 0.465 0.214 1.979 1.979 1.975 1.977 1.972 0.006 0.004 0.002 0.003 0.008 0.234 0.178 0.220 13 11.212 0.351 0.240 1.983 1.973 1.977 1.982 1.973 0.002 0.006 0.007 0.003 0.005 0.243 0.244 0.221 15 11.230 0.394 0.217 1.983 1.974 1.978 1.982 1.973 0.003 0.006 0.007 0.004 0.005 0.238 0.242 0.223 17 11.223 0.380 0.222 1.983 1.974 1.978 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.241 0.244 0.220 19 11.205 0.389 0.222 1.983 1.974 1.973 1.980 1.975 0.003 0.006 0.007 0.006 0.005 0.217 0.238 0.225 21 11.215 0.354 0.239 1.983 1.973 1.977 1.982 1.973 0.002 0.006 0.007 0.003 0.005 0.244 0.245 0.221 23 11.201 0.388 0.219 1.983 1.974 1.974 1.980 1.975 0.004 0.006 0.007 0.006 0.005 0.218 0.237 0.223 25 11.200 0.368 0.229 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.239 0.226 0.226 26 11.214 0.397 0.210 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.236 0.226 0.230 27 11.200 0.381 0.218 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.007 0.005 0.006 0.233 0.226 0.227 28 11.206 0.384 0.217 1.982 1.973 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.226 0.229 29 11.197 0.364 0.231 1.979 1.975 1.977 1.980 1.974 0.005 0.005 0.005 0.004 0.007 0.240 0.225 0.225 30 11.208 0.386 0.216 1.982 1.973 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.225 0.229 37 11.202 0.400 0.204 1.983 1.975 1.976 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.229 0.231 0.222 39 11.219 0.416 0.198 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.233 0.228 41 11.205 0.403 0.202 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.229 0.231 0.222 43 11.201 0.389 0.211 1.983 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.225 0.231 0.228 45 11.201 0.401 0.203 1.982 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.230 0.222 47 11.224 0.420 0.197 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.233 0.229 49 11.170 0.327 0.244 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.235 0.229 0.224 50 11.171 0.337 0.237 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 11.171 0.329 0.242 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.235 0.229 0.224 52 11.174 0.340 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 0.224 53 11.176 0.331 0.243 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.237 0.230 0.225 54 11.171 0.337 0.237 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 61 11.152 0.308 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 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 11.152 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 0.226 0.229 67 11.152 0.308 0.252 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.227 0.229 69 11.152 0.307 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 71 11.152 0.308 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.227 0.230 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 0.248 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 11.193 0.339 0.235 1.980 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 11.209 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 0.479 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 6.775 1.900 -0.052 1.705 1.831 1.658 -0.085 -0.135 -0.078 0.007 0.006 0.007 0.007 0.005 8 6.776 1.890 -0.048 1.708 1.841 1.648 -0.084 -0.135 -0.076 0.007 0.006 0.007 0.007 0.005 9 6.788 1.857 -0.040 1.760 1.806 1.674 -0.098 -0.114 -0.087 0.006 0.004 0.008 0.005 0.006 10 6.776 1.893 -0.051 1.703 1.874 1.626 -0.084 -0.137 -0.078 0.008 0.006 0.006 0.006 0.005 11 6.779 1.897 -0.051 1.702 1.846 1.657 -0.085 -0.139 -0.079 0.007 0.006 0.007 0.007 0.005 12 6.781 1.887 -0.048 1.707 1.848 1.650 -0.084 -0.136 -0.077 0.007 0.006 0.007 0.007 0.006 14 6.815 1.873 -0.051 1.723 1.737 1.808 -0.094 -0.102 -0.115 0.008 0.007 0.006 0.008 0.006 16 6.816 1.872 -0.051 1.736 1.747 1.788 -0.099 -0.102 -0.110 0.008 0.007 0.005 0.008 0.007 18 6.816 1.872 -0.050 1.734 1.738 1.797 -0.096 -0.101 -0.113 0.008 0.007 0.005 0.008 0.007 20 6.800 1.871 -0.048 1.733 1.752 1.763 -0.096 -0.104 -0.105 0.008 0.006 0.005 0.008 0.007 22 6.817 1.873 -0.051 1.721 1.739 1.809 -0.093 -0.102 -0.115 0.009 0.007 0.006 0.008 0.006 24 6.800 1.871 -0.048 1.731 1.754 1.764 -0.095 -0.104 -0.105 0.008 0.006 0.005 0.008 0.007 31 6.805 1.861 -0.043 1.765 1.742 1.758 -0.103 -0.104 -0.103 0.007 0.006 0.006 0.008 0.006 32 6.786 1.862 -0.041 1.757 1.721 1.760 -0.101 -0.101 -0.102 0.007 0.006 0.006 0.008 0.005 33 6.789 1.861 -0.041 1.756 1.728 1.757 -0.100 -0.101 -0.103 0.007 0.006 0.006 0.007 0.005 34 6.811 1.864 -0.046 1.772 1.726 1.774 -0.106 -0.101 -0.106 0.008 0.006 0.006 0.008 0.006 35 6.804 1.862 -0.043 1.764 1.741 1.759 -0.103 -0.104 -0.103 0.007 0.006 0.006 0.008 0.006 36 6.809 1.865 -0.046 1.772 1.725 1.773 -0.106 -0.101 -0.106 0.008 0.006 0.006 0.008 0.006 38 6.821 1.860 -0.044 1.757 1.757 1.770 -0.101 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 40 6.812 1.860 -0.043 1.755 1.746 1.771 -0.100 -0.103 -0.107 0.008 0.006 0.006 0.008 0.006 42 6.817 1.859 -0.043 1.752 1.756 1.771 -0.100 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 44 6.816 1.860 -0.043 1.756 1.748 1.774 -0.101 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 46 6.814 1.859 -0.043 1.745 1.764 1.766 -0.099 -0.105 -0.108 0.008 0.007 0.006 0.008 0.006 48 6.810 1.860 -0.043 1.754 1.745 1.771 -0.100 -0.103 -0.107 0.008 0.006 0.006 0.008 0.006 55 6.834 1.858 -0.045 1.769 1.756 1.781 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.830 1.858 -0.045 1.769 1.749 1.783 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 57 6.834 1.858 -0.045 1.769 1.755 1.781 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.833 1.858 -0.046 1.772 1.749 1.784 -0.107 -0.105 -0.108 0.008 0.007 0.006 0.008 0.006 59 6.833 1.858 -0.045 1.769 1.756 1.780 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.830 1.858 -0.045 1.769 1.748 1.783 -0.106 -0.105 -0.108 0.008 0.006 0.006 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 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.844 1.859 -0.048 1.768 1.782 1.772 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.843 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 72 6.843 1.860 -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 -0.100 -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 1.721 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 1.876 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 2.539 1.680 0.009 0.117 0.389 0.123 0.012 0.023 0.019 0.006 0.046 0.050 0.053 0.013 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 911 MB siesta: ============================== Begin CG move = 50 ============================== outcoor: Atomic coordinates (fractional): 1.00560326 0.66176942 0.37727439 1 1 Zn 0.50489871 0.66133908 0.37745484 1 2 Zn 1.02094900 0.32840130 0.37623307 1 3 Zn 0.47396275 0.32834595 0.37260144 1 4 Zn 1.00526431 0.99478302 0.37695606 1 5 Zn 0.50622088 0.99401903 0.37834558 1 6 Zn 0.68509271 0.65790723 0.39134168 2 7 O 0.18504865 0.66221782 0.38944570 2 8 O 0.66533294 0.32939285 0.38781197 2 9 O 0.20368379 0.32946127 0.38422446 2 10 O 0.68726330 0.99758204 0.39118286 2 11 O 0.18489637 0.99627800 0.38857950 2 12 O 0.23605799 0.15357503 0.35238752 1 13 Zn 0.43179260 0.15196918 0.34709070 2 14 O 0.73501875 0.82793422 0.35779355 1 15 Zn 0.92760340 0.82803879 0.35186259 2 16 O 0.23540320 0.82868372 0.35602058 1 17 Zn 0.43157354 0.82920473 0.35259192 2 18 O 0.73533720 0.50460951 0.35224110 1 19 Zn 0.92817783 0.49244108 0.35319226 2 20 O 0.23572225 0.50467593 0.35251777 1 21 Zn 0.43113016 0.50296303 0.34667181 2 22 O 0.73554622 0.15372852 0.35309581 1 23 Zn 0.92804214 0.16504944 0.35355454 2 24 O 0.49339034 0.15528005 0.28196371 1 25 Zn 0.98439061 0.82813780 0.28667826 1 26 Zn 0.48456239 0.82711286 0.28665536 1 27 Zn 0.98434240 0.49468944 0.28607261 1 28 Zn 0.49281366 0.49474117 0.28145594 1 29 Zn 0.98432188 0.16168827 0.28603037 1 30 Zn 0.17708573 0.16141589 0.28727085 2 31 O 0.67891983 0.82800716 0.29056381 2 32 O 0.18192372 0.82808022 0.28899662 2 33 O 0.68470008 0.49475121 0.28790986 2 34 O 0.17717264 0.49506763 0.28720896 2 35 O 0.68513518 0.16139511 0.28865749 2 36 O 0.23496995 0.99430237 0.25250158 1 37 Zn 0.42934120 0.98987724 0.25148130 2 38 O 0.73599350 0.66464210 0.25267627 1 39 Zn 0.93094574 0.66138049 0.25264935 2 40 O 0.23456158 0.66167110 0.25242064 1 41 Zn 0.43050252 0.66247355 0.25178117 2 42 O 0.73596647 0.32763345 0.25210050 1 43 Zn 0.93004741 0.32816597 0.25282501 2 44 O 0.23483089 0.32813166 0.25252878 1 45 Zn 0.43065163 0.32538618 0.25186710 2 46 O 0.73527574 0.99175491 0.25274961 1 47 Zn 0.93082301 0.99503498 0.25260717 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 0.65355073 0.34459938 0.44691535 3 97 Al superc: Internal auxiliary supercell: 3 x 3 x 1 = 9 superc: Number of atoms, orbitals, and projectors: 873 12213 13968 outcell: Unit cell vectors (Ang): 10.400000 0.000000 0.000000 -0.000000 9.744000 0.000000 -0.000000 -0.000000 30.000000 outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 3040.1280 New_DM. Step: 51 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 0.0000 0.9910 D Electric field for dipole correction = -0.000000 -0.000000 -0.000478 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.7025 -92230.6954 -92230.7039 0.0013 -3.5035 Dipole moment in unit cell = 0.0000 0.0000 1.0385 D Electric field for dipole correction = -0.000000 -0.000000 -0.000501 Ry/Bohr/e siesta: 2 -92230.7024 -92230.7022 -92230.7107 0.0019 -3.5011 Dipole moment in unit cell = 0.0000 0.0000 1.0059 D Electric field for dipole correction = -0.000000 -0.000000 -0.000485 Ry/Bohr/e siesta: 3 -92230.7024 -92230.6977 -92230.7062 0.0006 -3.5027 Dipole moment in unit cell = 0.0000 0.0000 0.9981 D Electric field for dipole correction = -0.000000 -0.000000 -0.000481 Ry/Bohr/e siesta: 4 -92230.7024 -92230.6994 -92230.7079 0.0003 -3.5021 Dipole moment in unit cell = 0.0000 0.0000 0.9980 D Electric field for dipole correction = -0.000000 -0.000000 -0.000481 Ry/Bohr/e siesta: E_KS(eV) = -92230.6995 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.087152 -4.694917 -0.995211 ---------------------------------------- Max 1.387045 Res 0.355533 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.394987 constrained Stress-tensor-Voigt (kbar): -22.47 -31.48 -14.17 -0.12 -0.43 0.82 (Free)E + p*V (eV/cell) -92187.6203 Target enthalpy (eV/cell) -92230.7080 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 0.475 0.210 1.979 1.981 1.972 1.979 1.971 0.007 0.003 0.002 0.003 0.008 0.233 0.179 0.226 2 11.221 0.465 0.215 1.979 1.979 1.975 1.977 1.972 0.006 0.004 0.002 0.003 0.008 0.236 0.179 0.220 3 11.258 0.502 0.207 1.977 1.983 1.971 1.980 1.970 0.008 0.003 0.002 0.004 0.008 0.233 0.178 0.232 4 11.247 0.482 0.226 1.979 1.973 1.968 1.982 1.971 0.008 0.007 0.003 0.003 0.009 0.242 0.185 0.209 5 11.223 0.472 0.211 1.979 1.982 1.972 1.980 1.970 0.007 0.003 0.002 0.003 0.008 0.232 0.178 0.226 6 11.217 0.465 0.214 1.979 1.979 1.975 1.977 1.972 0.006 0.004 0.002 0.003 0.008 0.234 0.178 0.220 13 11.213 0.351 0.240 1.983 1.973 1.977 1.982 1.973 0.002 0.006 0.007 0.003 0.005 0.243 0.244 0.221 15 11.229 0.394 0.217 1.983 1.974 1.978 1.982 1.973 0.003 0.006 0.007 0.004 0.005 0.238 0.242 0.222 17 11.223 0.380 0.222 1.983 1.974 1.978 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.241 0.244 0.220 19 11.205 0.389 0.222 1.983 1.974 1.973 1.980 1.975 0.003 0.006 0.008 0.006 0.005 0.217 0.238 0.225 21 11.215 0.354 0.239 1.983 1.973 1.977 1.982 1.973 0.002 0.006 0.007 0.003 0.005 0.244 0.245 0.221 23 11.201 0.388 0.219 1.983 1.974 1.974 1.980 1.975 0.004 0.006 0.007 0.006 0.005 0.218 0.237 0.223 25 11.200 0.368 0.229 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.239 0.226 0.226 26 11.214 0.397 0.210 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.236 0.226 0.230 27 11.200 0.381 0.218 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.007 0.005 0.006 0.233 0.226 0.227 28 11.206 0.384 0.217 1.982 1.973 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.226 0.229 29 11.197 0.364 0.231 1.979 1.975 1.977 1.980 1.974 0.005 0.005 0.005 0.004 0.007 0.240 0.225 0.225 30 11.208 0.386 0.216 1.982 1.973 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.225 0.229 37 11.202 0.400 0.204 1.983 1.975 1.976 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.229 0.231 0.222 39 11.219 0.416 0.198 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.233 0.228 41 11.205 0.403 0.202 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.229 0.231 0.222 43 11.201 0.389 0.211 1.983 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.225 0.231 0.228 45 11.201 0.401 0.203 1.982 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.230 0.222 47 11.224 0.420 0.197 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.233 0.229 49 11.170 0.327 0.244 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.235 0.229 0.224 50 11.171 0.337 0.237 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 11.171 0.329 0.242 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.235 0.229 0.224 52 11.174 0.340 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 0.224 53 11.176 0.331 0.243 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.237 0.230 0.225 54 11.171 0.337 0.237 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.232 0.227 0.224 61 11.152 0.308 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 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 11.152 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 0.226 0.229 67 11.152 0.308 0.252 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.227 0.229 69 11.152 0.308 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 71 11.152 0.308 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.227 0.230 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 0.248 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 11.193 0.339 0.235 1.980 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 11.209 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 0.479 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 6.775 1.900 -0.052 1.705 1.831 1.658 -0.085 -0.135 -0.078 0.007 0.006 0.007 0.007 0.005 8 6.776 1.890 -0.048 1.708 1.841 1.648 -0.084 -0.135 -0.076 0.007 0.006 0.007 0.007 0.005 9 6.788 1.857 -0.040 1.760 1.806 1.674 -0.098 -0.114 -0.087 0.006 0.004 0.008 0.005 0.006 10 6.776 1.893 -0.051 1.703 1.874 1.626 -0.084 -0.137 -0.078 0.008 0.006 0.006 0.006 0.005 11 6.779 1.897 -0.051 1.702 1.846 1.657 -0.085 -0.139 -0.079 0.007 0.006 0.007 0.007 0.005 12 6.780 1.887 -0.048 1.707 1.848 1.650 -0.084 -0.136 -0.077 0.007 0.006 0.007 0.007 0.006 14 6.815 1.873 -0.051 1.723 1.737 1.808 -0.094 -0.102 -0.115 0.008 0.007 0.006 0.008 0.006 16 6.816 1.872 -0.051 1.736 1.747 1.788 -0.099 -0.102 -0.110 0.008 0.007 0.005 0.008 0.007 18 6.816 1.872 -0.050 1.734 1.738 1.797 -0.096 -0.101 -0.113 0.008 0.007 0.005 0.008 0.007 20 6.800 1.871 -0.048 1.733 1.752 1.763 -0.096 -0.104 -0.105 0.008 0.006 0.005 0.008 0.007 22 6.817 1.873 -0.051 1.721 1.739 1.809 -0.093 -0.102 -0.115 0.009 0.007 0.006 0.008 0.006 24 6.801 1.871 -0.048 1.731 1.754 1.764 -0.095 -0.104 -0.105 0.008 0.006 0.005 0.008 0.007 31 6.805 1.861 -0.043 1.765 1.742 1.758 -0.103 -0.104 -0.103 0.007 0.006 0.006 0.008 0.006 32 6.786 1.862 -0.041 1.757 1.721 1.760 -0.101 -0.101 -0.102 0.007 0.006 0.006 0.008 0.005 33 6.789 1.862 -0.041 1.756 1.728 1.757 -0.100 -0.101 -0.103 0.007 0.006 0.006 0.007 0.005 34 6.811 1.864 -0.046 1.772 1.726 1.774 -0.106 -0.101 -0.106 0.008 0.006 0.006 0.008 0.006 35 6.804 1.862 -0.043 1.764 1.741 1.759 -0.103 -0.104 -0.103 0.007 0.006 0.006 0.008 0.006 36 6.809 1.865 -0.046 1.772 1.725 1.772 -0.106 -0.101 -0.106 0.008 0.006 0.006 0.008 0.006 38 6.821 1.860 -0.044 1.757 1.757 1.770 -0.101 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 40 6.812 1.860 -0.043 1.755 1.746 1.771 -0.100 -0.103 -0.107 0.008 0.006 0.006 0.008 0.006 42 6.817 1.859 -0.043 1.752 1.756 1.771 -0.100 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 44 6.816 1.860 -0.043 1.756 1.748 1.774 -0.101 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 46 6.814 1.859 -0.043 1.745 1.764 1.766 -0.099 -0.105 -0.108 0.008 0.007 0.006 0.008 0.006 48 6.810 1.860 -0.043 1.754 1.745 1.771 -0.100 -0.103 -0.107 0.008 0.006 0.006 0.008 0.006 55 6.834 1.858 -0.045 1.769 1.756 1.781 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.830 1.858 -0.045 1.769 1.749 1.783 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 57 6.834 1.858 -0.045 1.769 1.755 1.781 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.833 1.858 -0.046 1.772 1.749 1.784 -0.107 -0.105 -0.108 0.008 0.007 0.006 0.008 0.006 59 6.833 1.858 -0.045 1.769 1.756 1.780 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.830 1.858 -0.045 1.769 1.748 1.783 -0.106 -0.105 -0.108 0.008 0.006 0.006 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 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.844 1.859 -0.048 1.768 1.782 1.772 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.860 -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 6.843 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 72 6.843 1.860 -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 -0.100 -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 1.721 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 1.876 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 2.539 1.680 0.009 0.117 0.388 0.123 0.012 0.023 0.019 0.006 0.046 0.050 0.053 0.013 mulliken: Qtot = 867.000 cgvc: Finished line minimization 17. Mean atomic displacement = 0.0243 * Maximum dynamic memory allocated = 913 MB siesta: ============================== Begin CG move = 51 ============================== outcoor: Atomic coordinates (fractional): 1.00572865 0.66102480 0.37704552 1 1 Zn 0.50484860 0.66194074 0.37697511 1 2 Zn 1.02248893 0.32825121 0.37590239 1 3 Zn 0.47283450 0.32840826 0.37395213 1 4 Zn 1.00518841 0.99493843 0.37687559 1 5 Zn 0.50497048 0.99389956 0.37837723 1 6 Zn 0.68364682 0.65672772 0.39092010 2 7 O 0.18530439 0.66198695 0.38926023 2 8 O 0.66523122 0.32921496 0.38742090 2 9 O 0.20418271 0.32842307 0.38401683 2 10 O 0.68509636 0.99797388 0.39083869 2 11 O 0.18480371 0.99502059 0.38853277 2 12 O 0.23603257 0.15254650 0.35209578 1 13 Zn 0.43187835 0.15264305 0.34766428 2 14 O 0.73446337 0.82766783 0.35802742 1 15 Zn 0.92622934 0.82764213 0.35220718 2 16 O 0.23572055 0.82813949 0.35568842 1 17 Zn 0.43021689 0.82870411 0.35213257 2 18 O 0.73552600 0.50404788 0.35248294 1 19 Zn 0.92799064 0.49099513 0.35306925 2 20 O 0.23567542 0.50464744 0.35228304 1 21 Zn 0.43113733 0.50175026 0.34706429 2 22 O 0.73561686 0.15244550 0.35258927 1 23 Zn 0.92807027 0.16566870 0.35319522 2 24 O 0.49339477 0.15684603 0.28318221 1 25 Zn 0.98506893 0.82829102 0.28658457 1 26 Zn 0.48550378 0.82717317 0.28612793 1 27 Zn 0.98450766 0.49467478 0.28595181 1 28 Zn 0.49257567 0.49457246 0.28226583 1 29 Zn 0.98457004 0.16175914 0.28606580 1 30 Zn 0.17909100 0.16154411 0.28712301 2 31 O 0.67899173 0.82811893 0.29039430 2 32 O 0.18093226 0.82823972 0.28883390 2 33 O 0.68526620 0.49445603 0.28740126 2 34 O 0.17891643 0.49517324 0.28716303 2 35 O 0.68570213 0.16192114 0.28823371 2 36 O 0.23486852 0.99428510 0.25240902 1 37 Zn 0.42960637 0.99143434 0.25166334 2 38 O 0.73631340 0.66528473 0.25235646 1 39 Zn 0.93097821 0.66213660 0.25272485 2 40 O 0.23492909 0.66218377 0.25242297 1 41 Zn 0.43036645 0.66205198 0.25178075 2 42 O 0.73639283 0.32788839 0.25178121 1 43 Zn 0.93028882 0.32850203 0.25263823 2 44 O 0.23556207 0.32817887 0.25242538 1 45 Zn 0.43088354 0.32527303 0.25193852 2 46 O 0.73597056 0.99141020 0.25261988 1 47 Zn 0.93064912 0.99426965 0.25267875 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 0.65954512 0.34608603 0.44682930 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 1.2016 D Electric field for dipole correction = -0.000000 -0.000000 -0.000579 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.7656 -92230.8280 -92230.8365 0.0318 -3.4907 Dipole moment in unit cell = -0.0000 -0.0000 -0.2554 D Electric field for dipole correction = 0.000000 0.000000 0.000123 Ry/Bohr/e siesta: 2 -92230.8661 -92230.7250 -92230.7335 0.0472 -3.5286 Dipole moment in unit cell = 0.0000 0.0000 0.8324 D Electric field for dipole correction = -0.000000 -0.000000 -0.000401 Ry/Bohr/e siesta: 3 -92230.7562 -92230.8079 -92230.8165 0.0148 -3.4920 Dipole moment in unit cell = 0.0000 0.0000 0.8410 D Electric field for dipole correction = -0.000000 -0.000000 -0.000405 Ry/Bohr/e siesta: 4 -92230.7555 -92230.8013 -92230.8098 0.0125 -3.4947 Dipole moment in unit cell = 0.0000 0.0000 1.0508 D Electric field for dipole correction = -0.000000 -0.000000 -0.000506 Ry/Bohr/e siesta: 5 -92230.7555 -92230.7753 -92230.7838 0.0078 -3.5079 Dipole moment in unit cell = 0.0000 0.0000 1.0691 D Electric field for dipole correction = -0.000000 -0.000000 -0.000515 Ry/Bohr/e siesta: 6 -92230.7538 -92230.7717 -92230.7802 0.0067 -3.5051 Dipole moment in unit cell = 0.0000 0.0000 1.0272 D Electric field for dipole correction = -0.000000 -0.000000 -0.000495 Ry/Bohr/e siesta: 7 -92230.7530 -92230.7525 -92230.7610 0.0045 -3.4954 Dipole moment in unit cell = 0.0000 0.0000 0.9958 D Electric field for dipole correction = -0.000000 -0.000000 -0.000480 Ry/Bohr/e siesta: 8 -92230.7523 -92230.7509 -92230.7594 0.0017 -3.4953 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: 9 -92230.7521 -92230.7497 -92230.7582 0.0008 -3.4978 Dipole moment in unit cell = 0.0000 0.0000 1.0441 D Electric field for dipole correction = -0.000000 -0.000000 -0.000503 Ry/Bohr/e siesta: 10 -92230.7520 -92230.7504 -92230.7589 0.0004 -3.4973 Dipole moment in unit cell = 0.0000 0.0000 1.0386 D Electric field for dipole correction = -0.000000 -0.000000 -0.000501 Ry/Bohr/e siesta: E_KS(eV) = -92230.7505 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.931120 -4.362385 -0.450371 ---------------------------------------- Max 1.386496 Res 0.351992 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.243058 constrained Stress-tensor-Voigt (kbar): -23.10 -31.43 -14.28 0.02 -0.44 0.82 (Free)E + p*V (eV/cell) -92187.2360 Target enthalpy (eV/cell) -92230.7590 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 0.480 0.208 1.979 1.982 1.972 1.980 1.971 0.007 0.003 0.002 0.003 0.008 0.233 0.178 0.226 2 11.218 0.460 0.218 1.979 1.980 1.974 1.977 1.972 0.006 0.004 0.002 0.003 0.008 0.236 0.179 0.220 3 11.259 0.499 0.210 1.977 1.984 1.971 1.979 1.969 0.008 0.003 0.002 0.004 0.008 0.233 0.180 0.232 4 11.244 0.486 0.221 1.979 1.973 1.969 1.982 1.971 0.008 0.007 0.003 0.003 0.009 0.240 0.183 0.210 5 11.229 0.478 0.209 1.979 1.982 1.972 1.980 1.970 0.007 0.003 0.002 0.003 0.008 0.232 0.178 0.226 6 11.213 0.461 0.215 1.980 1.979 1.975 1.977 1.972 0.006 0.004 0.002 0.003 0.008 0.234 0.178 0.220 13 11.211 0.349 0.242 1.983 1.973 1.977 1.982 1.973 0.002 0.006 0.007 0.003 0.005 0.243 0.244 0.222 15 11.229 0.395 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 0.223 17 11.220 0.375 0.224 1.983 1.974 1.978 1.982 1.973 0.003 0.006 0.007 0.004 0.005 0.241 0.244 0.221 19 11.203 0.387 0.223 1.983 1.974 1.974 1.980 1.975 0.003 0.006 0.008 0.006 0.005 0.218 0.238 0.224 21 11.214 0.351 0.241 1.984 1.973 1.977 1.982 1.973 0.002 0.006 0.007 0.003 0.005 0.243 0.245 0.222 23 11.200 0.389 0.219 1.983 1.974 1.974 1.980 1.975 0.003 0.006 0.007 0.006 0.005 0.217 0.237 0.222 25 11.198 0.368 0.228 1.980 1.975 1.977 1.979 1.975 0.005 0.005 0.006 0.004 0.006 0.238 0.226 0.226 26 11.212 0.392 0.213 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.236 0.226 0.230 27 11.203 0.383 0.218 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.005 0.006 0.235 0.226 0.227 28 11.210 0.390 0.214 1.982 1.973 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.225 0.228 29 11.198 0.368 0.228 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.239 0.225 0.226 30 11.213 0.394 0.212 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.226 0.228 37 11.201 0.398 0.205 1.983 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.229 0.230 0.223 39 11.218 0.413 0.200 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.233 0.228 41 11.204 0.401 0.203 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.229 0.231 0.223 43 11.195 0.381 0.214 1.983 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.225 0.231 0.227 45 11.198 0.397 0.205 1.982 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.227 0.229 0.222 47 11.221 0.416 0.198 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.233 0.228 49 11.171 0.329 0.242 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.235 0.229 0.224 50 11.172 0.338 0.237 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 11.171 0.330 0.242 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.235 0.229 0.224 52 11.173 0.338 0.237 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 53 11.175 0.331 0.242 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.236 0.230 0.224 54 11.172 0.338 0.237 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 61 11.152 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 0.229 63 11.154 0.309 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.228 0.230 65 11.152 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 0.226 0.229 67 11.152 0.307 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.227 0.229 69 11.152 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 0.229 71 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.227 0.229 73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.218 74 11.192 0.338 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 75 11.193 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 11.193 0.339 0.235 1.980 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 11.209 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 0.479 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 6.780 1.898 -0.052 1.706 1.835 1.661 -0.086 -0.135 -0.078 0.007 0.006 0.007 0.007 0.005 8 6.775 1.890 -0.048 1.708 1.840 1.647 -0.084 -0.135 -0.076 0.007 0.006 0.007 0.007 0.005 9 6.785 1.856 -0.039 1.760 1.804 1.672 -0.099 -0.112 -0.086 0.006 0.004 0.008 0.005 0.006 10 6.777 1.893 -0.051 1.704 1.874 1.624 -0.085 -0.137 -0.077 0.008 0.006 0.006 0.006 0.005 11 6.782 1.895 -0.051 1.704 1.848 1.659 -0.086 -0.139 -0.078 0.007 0.006 0.007 0.007 0.005 12 6.779 1.888 -0.048 1.708 1.846 1.649 -0.084 -0.136 -0.076 0.007 0.006 0.007 0.007 0.006 14 6.820 1.873 -0.052 1.727 1.736 1.813 -0.095 -0.102 -0.116 0.009 0.007 0.006 0.008 0.006 16 6.812 1.872 -0.050 1.732 1.749 1.783 -0.098 -0.103 -0.109 0.008 0.007 0.005 0.008 0.007 18 6.816 1.872 -0.050 1.735 1.740 1.794 -0.096 -0.102 -0.112 0.008 0.007 0.005 0.008 0.007 20 6.799 1.871 -0.048 1.734 1.753 1.761 -0.096 -0.104 -0.105 0.008 0.006 0.005 0.008 0.007 22 6.820 1.873 -0.052 1.725 1.738 1.812 -0.095 -0.102 -0.116 0.009 0.007 0.006 0.008 0.006 24 6.800 1.871 -0.048 1.733 1.753 1.763 -0.096 -0.104 -0.105 0.008 0.006 0.005 0.008 0.007 31 6.805 1.862 -0.043 1.764 1.740 1.761 -0.103 -0.104 -0.104 0.007 0.006 0.006 0.008 0.006 32 6.786 1.863 -0.041 1.758 1.721 1.758 -0.101 -0.101 -0.102 0.007 0.006 0.006 0.008 0.005 33 6.792 1.861 -0.041 1.759 1.731 1.756 -0.101 -0.102 -0.103 0.007 0.006 0.006 0.007 0.005 34 6.808 1.864 -0.045 1.770 1.727 1.772 -0.105 -0.101 -0.106 0.008 0.006 0.006 0.008 0.006 35 6.804 1.862 -0.043 1.764 1.739 1.761 -0.103 -0.104 -0.104 0.007 0.006 0.006 0.008 0.006 36 6.811 1.864 -0.046 1.773 1.726 1.772 -0.106 -0.101 -0.106 0.008 0.006 0.006 0.008 0.006 38 6.817 1.859 -0.043 1.757 1.755 1.769 -0.101 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 40 6.812 1.860 -0.043 1.755 1.746 1.771 -0.101 -0.104 -0.107 0.008 0.006 0.006 0.008 0.006 42 6.817 1.859 -0.043 1.754 1.755 1.770 -0.100 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.816 1.860 -0.043 1.756 1.748 1.775 -0.101 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 46 6.813 1.859 -0.043 1.749 1.760 1.766 -0.100 -0.104 -0.107 0.008 0.006 0.006 0.008 0.006 48 6.811 1.860 -0.043 1.755 1.746 1.770 -0.100 -0.103 -0.107 0.008 0.006 0.006 0.008 0.006 55 6.834 1.858 -0.045 1.769 1.756 1.781 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.832 1.858 -0.045 1.770 1.750 1.783 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 57 6.834 1.858 -0.045 1.769 1.756 1.781 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.835 1.858 -0.046 1.772 1.751 1.784 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 59 6.834 1.858 -0.045 1.769 1.756 1.780 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.830 1.858 -0.045 1.769 1.749 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 1.768 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.843 1.860 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.844 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 1.860 -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 6.843 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 72 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.869 -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 1.875 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 1.684 0.009 0.118 0.391 0.123 0.012 0.023 0.018 0.006 0.046 0.051 0.052 0.014 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 913 MB siesta: ============================== Begin CG move = 52 ============================== outcoor: Atomic coordinates (fractional): 1.00572793 0.66102906 0.37704683 1 1 Zn 0.50484888 0.66193729 0.37697785 1 2 Zn 1.02248011 0.32825207 0.37590428 1 3 Zn 0.47284096 0.32840790 0.37394440 1 4 Zn 1.00518884 0.99493754 0.37687605 1 5 Zn 0.50497763 0.99390025 0.37837705 1 6 Zn 0.68365509 0.65673447 0.39092251 2 7 O 0.18530293 0.66198827 0.38926129 2 8 O 0.66523181 0.32921597 0.38742314 2 9 O 0.20417985 0.32842901 0.38401802 2 10 O 0.68510876 0.99797164 0.39084066 2 11 O 0.18480424 0.99502779 0.38853303 2 12 O 0.23603271 0.15255238 0.35209745 1 13 Zn 0.43187786 0.15263920 0.34766099 2 14 O 0.73446655 0.82766935 0.35802608 1 15 Zn 0.92623721 0.82764440 0.35220521 2 16 O 0.23571873 0.82814260 0.35569032 1 17 Zn 0.43022466 0.82870698 0.35213520 2 18 O 0.73552492 0.50405110 0.35248155 1 19 Zn 0.92799171 0.49100340 0.35306996 2 20 O 0.23567569 0.50464760 0.35228439 1 21 Zn 0.43113729 0.50175720 0.34706204 2 22 O 0.73561645 0.15245284 0.35259217 1 23 Zn 0.92807010 0.16566515 0.35319727 2 24 O 0.49339474 0.15683706 0.28317524 1 25 Zn 0.98506505 0.82829015 0.28658511 1 26 Zn 0.48549839 0.82717282 0.28613094 1 27 Zn 0.98450671 0.49467487 0.28595250 1 28 Zn 0.49257703 0.49457343 0.28226119 1 29 Zn 0.98456862 0.16175873 0.28606559 1 30 Zn 0.17907952 0.16154338 0.28712386 2 31 O 0.67899132 0.82811829 0.29039527 2 32 O 0.18093793 0.82823881 0.28883483 2 33 O 0.68526296 0.49445772 0.28740417 2 34 O 0.17890645 0.49517264 0.28716330 2 35 O 0.68569889 0.16191813 0.28823613 2 36 O 0.23486910 0.99428520 0.25240955 1 37 Zn 0.42960485 0.99142542 0.25166229 2 38 O 0.73631157 0.66528105 0.25235829 1 39 Zn 0.93097802 0.66213227 0.25272442 2 40 O 0.23492699 0.66218083 0.25242296 1 41 Zn 0.43036723 0.66205440 0.25178075 2 42 O 0.73639039 0.32788693 0.25178304 1 43 Zn 0.93028744 0.32850010 0.25263930 2 44 O 0.23555788 0.32817860 0.25242597 1 45 Zn 0.43088222 0.32527368 0.25193811 2 46 O 0.73596658 0.99141217 0.25262062 1 47 Zn 0.93065011 0.99427403 0.25267834 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 0.65951082 0.34607752 0.44682979 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 1.0378 D Electric field for dipole correction = -0.000000 -0.000000 -0.000500 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.7521 -92230.7499 -92230.7584 0.0005 -3.4971 Dipole moment in unit cell = 0.0000 0.0000 1.0539 D Electric field for dipole correction = -0.000000 -0.000000 -0.000508 Ry/Bohr/e siesta: E_KS(eV) = -92230.7520 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.935151 -4.361648 -0.451520 ---------------------------------------- Max 1.385526 Res 0.351979 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.244085 constrained Stress-tensor-Voigt (kbar): -23.09 -31.42 -14.26 0.02 -0.44 0.82 (Free)E + p*V (eV/cell) -92187.2645 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 11.232 0.480 0.208 1.979 1.982 1.972 1.980 1.971 0.007 0.003 0.002 0.003 0.008 0.233 0.178 0.226 2 11.218 0.460 0.218 1.979 1.980 1.974 1.977 1.972 0.006 0.004 0.002 0.003 0.008 0.236 0.179 0.220 3 11.259 0.499 0.210 1.977 1.984 1.971 1.979 1.969 0.008 0.003 0.002 0.004 0.008 0.233 0.180 0.232 4 11.244 0.486 0.221 1.979 1.973 1.969 1.982 1.971 0.008 0.006 0.003 0.003 0.009 0.240 0.183 0.210 5 11.229 0.478 0.209 1.979 1.982 1.972 1.980 1.970 0.007 0.003 0.002 0.003 0.008 0.232 0.178 0.226 6 11.213 0.461 0.215 1.980 1.979 1.975 1.977 1.972 0.006 0.004 0.002 0.003 0.008 0.234 0.178 0.220 13 11.211 0.349 0.242 1.983 1.973 1.977 1.982 1.973 0.002 0.006 0.007 0.003 0.005 0.243 0.244 0.222 15 11.229 0.395 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 0.223 17 11.220 0.375 0.224 1.983 1.974 1.978 1.982 1.973 0.003 0.006 0.007 0.004 0.005 0.241 0.244 0.221 19 11.203 0.387 0.223 1.983 1.974 1.974 1.980 1.975 0.003 0.006 0.007 0.006 0.005 0.218 0.238 0.224 21 11.214 0.351 0.241 1.984 1.973 1.977 1.982 1.973 0.002 0.006 0.007 0.003 0.005 0.243 0.245 0.222 23 11.200 0.389 0.219 1.983 1.974 1.974 1.980 1.975 0.003 0.006 0.007 0.006 0.005 0.217 0.237 0.222 25 11.198 0.368 0.228 1.980 1.975 1.977 1.979 1.975 0.005 0.005 0.006 0.004 0.006 0.238 0.226 0.225 26 11.212 0.392 0.213 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.236 0.226 0.230 27 11.204 0.383 0.218 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.005 0.006 0.235 0.226 0.227 28 11.210 0.390 0.214 1.982 1.973 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.225 0.228 29 11.198 0.368 0.228 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.239 0.225 0.226 30 11.213 0.394 0.212 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.226 0.228 37 11.202 0.398 0.205 1.983 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.229 0.230 0.223 39 11.218 0.413 0.200 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.233 0.228 41 11.204 0.401 0.203 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.229 0.231 0.223 43 11.194 0.381 0.214 1.983 1.975 1.975 1.981 1.975 0.003 0.006 0.007 0.005 0.006 0.225 0.231 0.227 45 11.198 0.397 0.205 1.982 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.227 0.229 0.222 47 11.221 0.416 0.198 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.233 0.228 49 11.171 0.329 0.242 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.235 0.229 0.224 50 11.172 0.338 0.237 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 11.171 0.330 0.242 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.235 0.229 0.224 52 11.173 0.338 0.237 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 53 11.174 0.331 0.242 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.236 0.230 0.224 54 11.172 0.338 0.237 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 61 11.152 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 0.229 63 11.154 0.309 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.228 0.230 65 11.152 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 0.226 0.229 67 11.152 0.307 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.227 0.229 69 11.152 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 0.229 71 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.227 0.229 73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.218 74 11.192 0.338 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.248 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 11.193 0.339 0.235 1.980 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 11.209 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 0.479 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 11.210 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 6.780 1.898 -0.052 1.706 1.835 1.661 -0.086 -0.135 -0.078 0.007 0.006 0.007 0.007 0.005 8 6.775 1.890 -0.048 1.709 1.840 1.648 -0.084 -0.135 -0.076 0.007 0.006 0.007 0.007 0.005 9 6.786 1.856 -0.039 1.760 1.804 1.672 -0.099 -0.112 -0.086 0.006 0.004 0.008 0.005 0.006 10 6.777 1.893 -0.051 1.705 1.874 1.624 -0.085 -0.137 -0.077 0.008 0.006 0.006 0.006 0.005 11 6.782 1.895 -0.051 1.704 1.848 1.659 -0.086 -0.139 -0.078 0.007 0.006 0.007 0.007 0.005 12 6.779 1.888 -0.048 1.708 1.846 1.649 -0.084 -0.136 -0.076 0.007 0.006 0.007 0.007 0.006 14 6.821 1.873 -0.052 1.727 1.736 1.813 -0.095 -0.102 -0.116 0.009 0.007 0.006 0.008 0.006 16 6.812 1.872 -0.050 1.732 1.749 1.783 -0.098 -0.103 -0.109 0.008 0.007 0.005 0.008 0.007 18 6.816 1.872 -0.050 1.735 1.740 1.794 -0.096 -0.102 -0.112 0.008 0.007 0.005 0.008 0.007 20 6.799 1.871 -0.048 1.734 1.753 1.761 -0.096 -0.104 -0.105 0.008 0.006 0.005 0.008 0.007 22 6.820 1.873 -0.052 1.725 1.738 1.812 -0.095 -0.102 -0.116 0.009 0.007 0.006 0.008 0.006 24 6.799 1.871 -0.049 1.733 1.753 1.763 -0.096 -0.104 -0.105 0.008 0.006 0.005 0.008 0.007 31 6.805 1.862 -0.043 1.764 1.740 1.761 -0.103 -0.104 -0.104 0.007 0.006 0.006 0.008 0.006 32 6.786 1.863 -0.041 1.758 1.721 1.758 -0.101 -0.101 -0.102 0.007 0.006 0.006 0.008 0.005 33 6.791 1.861 -0.041 1.759 1.731 1.756 -0.101 -0.102 -0.103 0.007 0.006 0.006 0.007 0.005 34 6.809 1.864 -0.045 1.770 1.727 1.772 -0.105 -0.101 -0.106 0.008 0.006 0.006 0.008 0.006 35 6.804 1.862 -0.043 1.764 1.739 1.761 -0.103 -0.104 -0.104 0.007 0.006 0.006 0.008 0.006 36 6.811 1.864 -0.046 1.773 1.726 1.773 -0.106 -0.101 -0.106 0.008 0.006 0.006 0.008 0.006 38 6.817 1.859 -0.043 1.757 1.755 1.769 -0.101 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 40 6.812 1.860 -0.043 1.755 1.746 1.771 -0.101 -0.104 -0.107 0.008 0.006 0.006 0.008 0.006 42 6.816 1.859 -0.043 1.754 1.755 1.770 -0.100 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.816 1.860 -0.043 1.756 1.748 1.775 -0.101 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 46 6.814 1.858 -0.042 1.749 1.760 1.766 -0.100 -0.104 -0.107 0.008 0.006 0.006 0.008 0.006 48 6.811 1.860 -0.043 1.755 1.746 1.770 -0.101 -0.103 -0.107 0.008 0.006 0.006 0.008 0.006 55 6.834 1.858 -0.045 1.769 1.756 1.781 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.832 1.858 -0.045 1.770 1.750 1.783 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 57 6.834 1.858 -0.045 1.769 1.756 1.781 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.836 1.858 -0.046 1.772 1.751 1.785 -0.107 -0.105 -0.109 0.008 0.007 0.006 0.008 0.006 59 6.834 1.858 -0.045 1.769 1.756 1.780 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.830 1.858 -0.045 1.769 1.749 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 1.768 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.844 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 1.860 -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 6.843 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 72 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.869 -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 1.721 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 -0.038 1.712 1.875 1.642 -0.084 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 94 6.777 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 6.777 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 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 97 2.544 1.684 0.009 0.118 0.391 0.123 0.012 0.023 0.018 0.006 0.046 0.051 0.052 0.014 mulliken: Qtot = 867.000 cgvc: Finished line minimization 18. Mean atomic displacement = 0.0242 * Maximum dynamic memory allocated = 914 MB siesta: ============================== Begin CG move = 53 ============================== outcoor: Atomic coordinates (fractional): 1.00481186 0.66110743 0.37674190 1 1 Zn 0.50415456 0.66217480 0.37661441 1 2 Zn 1.02371618 0.32807791 0.37608019 1 3 Zn 0.47079916 0.32660953 0.37410143 1 4 Zn 1.00454207 0.99485393 0.37685468 1 5 Zn 0.50483615 0.99386868 0.37840390 1 6 Zn 0.68410160 0.65601130 0.39100329 2 7 O 0.18524364 0.66153362 0.38900546 2 8 O 0.66682553 0.32851343 0.38762355 2 9 O 0.20577302 0.32781902 0.38425736 2 10 O 0.68416958 0.99849181 0.39066790 2 11 O 0.18478536 0.99418089 0.38853328 2 12 O 0.23548629 0.15155518 0.35207427 1 13 Zn 0.43195985 0.15406851 0.34886763 2 14 O 0.73354265 0.82821370 0.35848322 1 15 Zn 0.92667760 0.82753013 0.35270115 2 16 O 0.23452504 0.82773340 0.35546750 1 17 Zn 0.42909502 0.82806706 0.35201943 2 18 O 0.73547018 0.50257668 0.35194248 1 19 Zn 0.92919869 0.48962370 0.35303342 2 20 O 0.23548332 0.50445014 0.35202838 1 21 Zn 0.43136841 0.50235374 0.34773536 2 22 O 0.73502152 0.15185199 0.35266610 1 23 Zn 0.92935167 0.16655866 0.35289776 2 24 O 0.49297503 0.15915961 0.28313264 1 25 Zn 0.98753658 0.82817122 0.28602429 1 26 Zn 0.48459761 0.82799516 0.28601713 1 27 Zn 0.98583164 0.49505616 0.28630277 1 28 Zn 0.49265534 0.49444982 0.28327491 1 29 Zn 0.98578561 0.16154571 0.28629536 1 30 Zn 0.17922334 0.16107092 0.28692882 2 31 O 0.68110199 0.82812663 0.29016669 2 32 O 0.18015702 0.82828161 0.28893413 2 33 O 0.68579080 0.49529313 0.28752766 2 34 O 0.17924259 0.49560358 0.28705592 2 35 O 0.68604807 0.16162473 0.28762094 2 36 O 0.23473883 0.99408546 0.25224086 1 37 Zn 0.43022742 0.99310934 0.25201314 2 38 O 0.73514150 0.66534356 0.25213823 1 39 Zn 0.93015095 0.66267365 0.25259560 2 40 O 0.23534514 0.66262233 0.25229298 1 41 Zn 0.43002852 0.66213387 0.25192136 2 42 O 0.73675260 0.32811169 0.25175789 1 43 Zn 0.93056604 0.32805322 0.25215312 2 44 O 0.23541506 0.32827695 0.25222104 1 45 Zn 0.43186996 0.32582165 0.25221316 2 46 O 0.73551027 0.99180878 0.25228062 1 47 Zn 0.92974922 0.99433753 0.25265242 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 0.66460328 0.34763291 0.44637449 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 0.6783 D Electric field for dipole correction = -0.000000 -0.000000 -0.000327 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.7822 -92230.7937 -92230.8021 0.0300 -3.5127 Dipole moment in unit cell = 0.0000 0.0000 3.4852 D Electric field for dipole correction = -0.000000 -0.000000 -0.001680 Ry/Bohr/e siesta: 2 -92231.0290 -92230.6839 -92230.6923 0.1014 -3.6241 Dipole moment in unit cell = 0.0000 0.0000 1.3271 D Electric field for dipole correction = -0.000000 -0.000000 -0.000640 Ry/Bohr/e siesta: 3 -92230.7649 -92230.7835 -92230.7941 0.0199 -3.5115 Dipole moment in unit cell = 0.0000 0.0000 1.3168 D Electric field for dipole correction = -0.000000 -0.000000 -0.000635 Ry/Bohr/e siesta: 4 -92230.7645 -92230.7834 -92230.7917 0.0198 -3.5110 Dipole moment in unit cell = 0.0000 0.0000 0.9323 D Electric field for dipole correction = -0.000000 -0.000000 -0.000449 Ry/Bohr/e siesta: 5 -92230.7634 -92230.7617 -92230.7701 0.0091 -3.4802 Dipole moment in unit cell = 0.0000 0.0000 0.9851 D Electric field for dipole correction = -0.000000 -0.000000 -0.000475 Ry/Bohr/e siesta: 6 -92230.7626 -92230.7608 -92230.7693 0.0087 -3.4828 Dipole moment in unit cell = 0.0000 0.0000 0.9563 D Electric field for dipole correction = -0.000000 -0.000000 -0.000461 Ry/Bohr/e siesta: 7 -92230.7586 -92230.7516 -92230.7600 0.0041 -3.5045 Dipole moment in unit cell = 0.0000 0.0000 1.0497 D Electric field for dipole correction = -0.000000 -0.000000 -0.000506 Ry/Bohr/e siesta: 8 -92230.7584 -92230.7509 -92230.7593 0.0047 -3.5067 Dipole moment in unit cell = 0.0000 0.0000 0.9555 D Electric field for dipole correction = -0.000000 -0.000000 -0.000461 Ry/Bohr/e siesta: 9 -92230.7570 -92230.7516 -92230.7600 0.0013 -3.5016 Dipole moment in unit cell = 0.0000 0.0000 0.9565 D Electric field for dipole correction = -0.000000 -0.000000 -0.000461 Ry/Bohr/e siesta: 10 -92230.7570 -92230.7516 -92230.7600 0.0013 -3.5015 Dipole moment in unit cell = 0.0000 0.0000 0.9698 D Electric field for dipole correction = -0.000000 -0.000000 -0.000467 Ry/Bohr/e siesta: 11 -92230.7569 -92230.7538 -92230.7622 0.0006 -3.5010 Dipole moment in unit cell = 0.0000 0.0000 0.9598 D Electric field for dipole correction = -0.000000 -0.000000 -0.000463 Ry/Bohr/e siesta: 12 -92230.7569 -92230.7546 -92230.7631 0.0004 -3.5005 Dipole moment in unit cell = 0.0000 0.0000 0.9709 D Electric field for dipole correction = -0.000000 -0.000000 -0.000468 Ry/Bohr/e siesta: E_KS(eV) = -92230.7554 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.269299 -4.020407 -0.007988 ---------------------------------------- Max 1.388397 Res 0.357231 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.578511 constrained Stress-tensor-Voigt (kbar): -22.37 -32.14 -14.66 -0.09 -0.70 0.82 (Free)E + p*V (eV/cell) -92187.0109 Target enthalpy (eV/cell) -92230.7638 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 0.478 0.209 1.978 1.982 1.972 1.980 1.971 0.007 0.003 0.002 0.002 0.008 0.233 0.178 0.227 2 11.214 0.455 0.219 1.979 1.979 1.974 1.977 1.972 0.006 0.004 0.002 0.003 0.008 0.236 0.179 0.221 3 11.258 0.496 0.212 1.977 1.983 1.971 1.979 1.969 0.008 0.003 0.002 0.004 0.008 0.234 0.180 0.232 4 11.235 0.481 0.221 1.979 1.973 1.969 1.982 1.970 0.008 0.007 0.003 0.003 0.009 0.238 0.181 0.211 5 11.230 0.478 0.208 1.979 1.982 1.972 1.981 1.971 0.007 0.003 0.002 0.002 0.008 0.233 0.178 0.226 6 11.209 0.457 0.216 1.979 1.980 1.974 1.978 1.972 0.006 0.004 0.002 0.003 0.008 0.233 0.177 0.220 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 0.244 0.221 15 11.232 0.399 0.215 1.983 1.975 1.978 1.983 1.973 0.003 0.006 0.007 0.004 0.005 0.236 0.242 0.223 17 11.217 0.370 0.227 1.983 1.973 1.978 1.982 1.973 0.003 0.006 0.007 0.004 0.005 0.243 0.243 0.221 19 11.203 0.389 0.222 1.983 1.974 1.973 1.980 1.975 0.003 0.007 0.008 0.006 0.005 0.218 0.238 0.223 21 11.215 0.350 0.242 1.984 1.973 1.977 1.982 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.244 0.222 23 11.203 0.394 0.217 1.983 1.974 1.975 1.981 1.975 0.003 0.007 0.008 0.006 0.005 0.218 0.237 0.221 25 11.200 0.371 0.227 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.239 0.224 0.226 26 11.213 0.393 0.213 1.981 1.974 1.978 1.981 1.975 0.005 0.005 0.006 0.004 0.006 0.238 0.226 0.230 27 11.212 0.394 0.212 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.235 0.226 0.228 28 11.215 0.397 0.210 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.238 0.226 0.228 29 11.200 0.371 0.226 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.007 0.238 0.225 0.226 30 11.213 0.394 0.212 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.226 0.228 37 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 0.228 0.231 0.223 39 11.212 0.406 0.202 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.005 0.227 0.232 0.227 41 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 0.228 0.231 0.224 43 11.194 0.382 0.214 1.983 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.225 0.230 0.227 45 11.200 0.401 0.204 1.982 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.230 0.222 47 11.213 0.407 0.202 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.232 0.228 49 11.172 0.332 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 0.224 50 11.173 0.338 0.237 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 11.172 0.332 0.241 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.234 0.229 0.224 52 11.170 0.333 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 53 11.175 0.333 0.241 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.236 0.229 0.225 54 11.173 0.339 0.237 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 61 11.152 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 0.229 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 11.153 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 0.229 67 11.152 0.307 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.227 0.229 69 11.152 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 0.229 71 11.152 0.306 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.226 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 0.480 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 6.775 1.900 -0.052 1.702 1.832 1.661 -0.085 -0.134 -0.078 0.007 0.006 0.007 0.006 0.005 8 6.775 1.890 -0.048 1.707 1.839 1.651 -0.083 -0.135 -0.077 0.007 0.006 0.007 0.007 0.005 9 6.790 1.856 -0.039 1.758 1.811 1.675 -0.098 -0.116 -0.087 0.006 0.004 0.008 0.005 0.005 10 6.775 1.895 -0.052 1.705 1.870 1.624 -0.086 -0.136 -0.077 0.008 0.006 0.006 0.006 0.005 11 6.787 1.894 -0.051 1.705 1.849 1.662 -0.086 -0.139 -0.079 0.007 0.006 0.007 0.007 0.005 12 6.778 1.889 -0.048 1.707 1.843 1.652 -0.083 -0.136 -0.077 0.007 0.006 0.007 0.007 0.005 14 6.825 1.874 -0.053 1.721 1.742 1.817 -0.092 -0.103 -0.117 0.009 0.007 0.006 0.008 0.006 16 6.809 1.872 -0.050 1.722 1.753 1.784 -0.095 -0.103 -0.109 0.008 0.006 0.005 0.008 0.007 18 6.815 1.872 -0.050 1.735 1.739 1.792 -0.096 -0.101 -0.112 0.008 0.006 0.005 0.008 0.007 20 6.800 1.871 -0.048 1.734 1.751 1.764 -0.096 -0.104 -0.106 0.008 0.006 0.005 0.008 0.007 22 6.824 1.873 -0.052 1.726 1.741 1.815 -0.095 -0.102 -0.116 0.009 0.007 0.006 0.008 0.006 24 6.799 1.872 -0.049 1.733 1.749 1.765 -0.096 -0.103 -0.106 0.008 0.006 0.005 0.008 0.007 31 6.806 1.862 -0.044 1.764 1.740 1.762 -0.103 -0.104 -0.104 0.007 0.006 0.006 0.008 0.006 32 6.782 1.863 -0.040 1.754 1.716 1.759 -0.100 -0.100 -0.102 0.007 0.005 0.006 0.007 0.005 33 6.797 1.862 -0.042 1.764 1.735 1.754 -0.103 -0.104 -0.102 0.007 0.006 0.006 0.008 0.005 34 6.811 1.864 -0.045 1.773 1.726 1.772 -0.106 -0.100 -0.106 0.008 0.006 0.006 0.008 0.006 35 6.806 1.862 -0.044 1.765 1.740 1.761 -0.104 -0.104 -0.104 0.007 0.006 0.006 0.008 0.006 36 6.809 1.864 -0.045 1.771 1.726 1.771 -0.106 -0.101 -0.106 0.008 0.006 0.006 0.008 0.006 38 6.817 1.860 -0.043 1.755 1.754 1.770 -0.100 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 40 6.810 1.860 -0.042 1.755 1.744 1.770 -0.100 -0.103 -0.107 0.008 0.006 0.006 0.008 0.006 42 6.814 1.859 -0.043 1.754 1.755 1.768 -0.101 -0.104 -0.107 0.008 0.006 0.006 0.008 0.006 44 6.813 1.859 -0.043 1.758 1.744 1.772 -0.102 -0.103 -0.107 0.008 0.006 0.006 0.008 0.006 46 6.814 1.859 -0.043 1.749 1.758 1.769 -0.099 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 48 6.810 1.860 -0.043 1.756 1.745 1.769 -0.101 -0.103 -0.106 0.008 0.006 0.006 0.008 0.006 55 6.834 1.858 -0.046 1.770 1.755 1.782 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.834 1.858 -0.046 1.771 1.750 1.784 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 57 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 58 6.835 1.858 -0.046 1.772 1.752 1.784 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 59 6.835 1.858 -0.045 1.770 1.755 1.782 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.832 1.858 -0.045 1.770 1.751 1.783 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 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 6.843 1.860 -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 1.768 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 1.768 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 1.768 1.779 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 1.768 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 1.876 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 1.875 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 2.540 1.677 0.010 0.120 0.393 0.121 0.012 0.020 0.017 0.006 0.046 0.051 0.052 0.014 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 914 MB siesta: ============================== Begin CG move = 54 ============================== outcoor: Atomic coordinates (fractional): 1.00525001 0.66106994 0.37688775 1 1 Zn 0.50448666 0.66206120 0.37678825 1 2 Zn 1.02312498 0.32816121 0.37599605 1 3 Zn 0.47177575 0.32746968 0.37402632 1 4 Zn 1.00485142 0.99489392 0.37686490 1 5 Zn 0.50490382 0.99388378 0.37839106 1 6 Zn 0.68388803 0.65635719 0.39096465 2 7 O 0.18527200 0.66175108 0.38912782 2 8 O 0.66606326 0.32884945 0.38752769 2 9 O 0.20501101 0.32811078 0.38414288 2 10 O 0.68461879 0.99824301 0.39075053 2 11 O 0.18479439 0.99458596 0.38853316 2 12 O 0.23574764 0.15203214 0.35208536 1 13 Zn 0.43192063 0.15338487 0.34829050 2 14 O 0.73398455 0.82795334 0.35826457 1 15 Zn 0.92646696 0.82758479 0.35246394 2 16 O 0.23509598 0.82792912 0.35557407 1 17 Zn 0.42963532 0.82837313 0.35207480 2 18 O 0.73549636 0.50328189 0.35220032 1 19 Zn 0.92862139 0.49028361 0.35305089 2 20 O 0.23557533 0.50454459 0.35215083 1 21 Zn 0.43125787 0.50206842 0.34741331 2 22 O 0.73530608 0.15213938 0.35263074 1 23 Zn 0.92873870 0.16613130 0.35304102 2 24 O 0.49317578 0.15804875 0.28315301 1 25 Zn 0.98635445 0.82822810 0.28629253 1 26 Zn 0.48502845 0.82760184 0.28607157 1 27 Zn 0.98519793 0.49487379 0.28613524 1 28 Zn 0.49261789 0.49450894 0.28279005 1 29 Zn 0.98520353 0.16164760 0.28618546 1 30 Zn 0.17915455 0.16129689 0.28702210 2 31 O 0.68009246 0.82812264 0.29027602 2 32 O 0.18053053 0.82826114 0.28888663 2 33 O 0.68553834 0.49489356 0.28746860 2 34 O 0.17908181 0.49539746 0.28710728 2 35 O 0.68588106 0.16176506 0.28791518 2 36 O 0.23480114 0.99418100 0.25232155 1 37 Zn 0.42992965 0.99230393 0.25184533 2 38 O 0.73570114 0.66531366 0.25224348 1 39 Zn 0.93054653 0.66241471 0.25265721 2 40 O 0.23514514 0.66241117 0.25235515 1 41 Zn 0.43019052 0.66209586 0.25185411 2 42 O 0.73657936 0.32800419 0.25176992 1 43 Zn 0.93043278 0.32826696 0.25238566 2 44 O 0.23548337 0.32822991 0.25231906 1 45 Zn 0.43139753 0.32555956 0.25208161 2 46 O 0.73572852 0.99161909 0.25244324 1 47 Zn 0.93018011 0.99430716 0.25266482 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 0.66216757 0.34688897 0.44659226 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 1.2050 D Electric field for dipole correction = -0.000000 -0.000000 -0.000581 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.7843 -92230.7457 -92230.7541 0.0346 -3.4978 Dipole moment in unit cell = -0.0000 -0.0000 -0.8935 D Electric field for dipole correction = 0.000000 0.000000 0.000431 Ry/Bohr/e siesta: 2 -92230.9296 -92230.7568 -92230.7653 0.0427 -3.5558 Dipole moment in unit cell = 0.0000 0.0000 0.9068 D Electric field for dipole correction = -0.000000 -0.000000 -0.000437 Ry/Bohr/e siesta: 3 -92230.7809 -92230.7517 -92230.7604 0.0292 -3.4940 Dipole moment in unit cell = 0.0000 0.0000 0.8962 D Electric field for dipole correction = -0.000000 -0.000000 -0.000432 Ry/Bohr/e siesta: 4 -92230.7807 -92230.7527 -92230.7612 0.0282 -3.4946 Dipole moment in unit cell = 0.0000 0.0000 0.9919 D Electric field for dipole correction = -0.000000 -0.000000 -0.000478 Ry/Bohr/e siesta: 5 -92230.7803 -92230.7672 -92230.7757 0.0099 -3.5101 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: 6 -92230.7794 -92230.7693 -92230.7778 0.0079 -3.5042 Dipole moment in unit cell = 0.0000 0.0000 1.0003 D Electric field for dipole correction = -0.000000 -0.000000 -0.000482 Ry/Bohr/e siesta: 7 -92230.7788 -92230.7744 -92230.7828 0.0020 -3.4965 Dipole moment in unit cell = 0.0000 0.0000 1.0791 D Electric field for dipole correction = -0.000000 -0.000000 -0.000520 Ry/Bohr/e siesta: 8 -92230.7785 -92230.7755 -92230.7840 0.0016 -3.4998 Dipole moment in unit cell = 0.0000 0.0000 1.0125 D Electric field for dipole correction = -0.000000 -0.000000 -0.000488 Ry/Bohr/e siesta: 9 -92230.7785 -92230.7769 -92230.7854 0.0007 -3.4985 Dipole moment in unit cell = 0.0000 0.0000 1.0127 D Electric field for dipole correction = -0.000000 -0.000000 -0.000488 Ry/Bohr/e siesta: 10 -92230.7784 -92230.7772 -92230.7856 0.0005 -3.4989 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: E_KS(eV) = -92230.7776 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.095804 -4.107795 -0.172344 ---------------------------------------- Max 1.387627 Res 0.349082 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.213966 constrained Stress-tensor-Voigt (kbar): -22.75 -31.77 -14.47 -0.04 -0.56 0.82 (Free)E + p*V (eV/cell) -92187.1512 Target enthalpy (eV/cell) -92230.7861 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 0.479 0.209 1.978 1.982 1.972 1.980 1.971 0.007 0.003 0.002 0.002 0.008 0.233 0.178 0.226 2 11.216 0.457 0.219 1.979 1.979 1.974 1.977 1.972 0.006 0.004 0.002 0.003 0.008 0.236 0.179 0.221 3 11.259 0.497 0.211 1.977 1.983 1.971 1.979 1.969 0.008 0.003 0.002 0.004 0.008 0.234 0.180 0.232 4 11.239 0.484 0.221 1.979 1.973 1.969 1.982 1.971 0.008 0.007 0.003 0.003 0.009 0.239 0.182 0.210 5 11.229 0.478 0.208 1.979 1.982 1.972 1.980 1.971 0.007 0.003 0.002 0.002 0.008 0.233 0.178 0.226 6 11.211 0.459 0.215 1.979 1.979 1.975 1.977 1.972 0.006 0.004 0.002 0.003 0.008 0.233 0.178 0.220 13 11.213 0.349 0.242 1.983 1.973 1.977 1.982 1.973 0.002 0.006 0.007 0.003 0.005 0.244 0.244 0.221 15 11.230 0.397 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 0.223 17 11.218 0.372 0.226 1.983 1.974 1.978 1.982 1.973 0.003 0.006 0.007 0.004 0.005 0.242 0.244 0.221 19 11.203 0.388 0.222 1.983 1.974 1.973 1.980 1.975 0.003 0.007 0.008 0.006 0.005 0.218 0.238 0.223 21 11.214 0.351 0.242 1.984 1.973 1.977 1.982 1.973 0.002 0.006 0.007 0.003 0.005 0.244 0.244 0.222 23 11.201 0.392 0.218 1.983 1.974 1.974 1.980 1.975 0.003 0.006 0.007 0.006 0.005 0.217 0.237 0.222 25 11.199 0.370 0.227 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.239 0.225 0.226 26 11.213 0.392 0.213 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.226 0.230 27 11.208 0.389 0.215 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.235 0.226 0.228 28 11.213 0.394 0.212 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.226 0.228 29 11.199 0.370 0.227 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.239 0.225 0.226 30 11.213 0.394 0.212 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.226 0.228 37 11.202 0.398 0.205 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.228 0.231 0.223 39 11.215 0.409 0.201 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.005 0.227 0.233 0.228 41 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 0.229 0.231 0.224 43 11.194 0.382 0.214 1.983 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.225 0.231 0.227 45 11.199 0.399 0.204 1.982 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.230 0.222 47 11.217 0.411 0.200 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.005 0.227 0.232 0.228 49 11.172 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 0.229 0.224 50 11.172 0.338 0.237 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 11.171 0.331 0.241 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.234 0.229 0.224 52 11.171 0.335 0.238 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 53 11.175 0.332 0.242 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.236 0.229 0.224 54 11.173 0.338 0.237 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 61 11.152 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 0.229 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 11.152 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 0.229 67 11.152 0.307 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.227 0.229 69 11.152 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 0.229 71 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.226 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 1.981 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 0.169 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 0.479 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 6.777 1.899 -0.052 1.704 1.833 1.661 -0.086 -0.135 -0.078 0.007 0.006 0.007 0.007 0.005 8 6.775 1.890 -0.048 1.707 1.839 1.649 -0.083 -0.135 -0.077 0.007 0.006 0.007 0.007 0.005 9 6.788 1.856 -0.039 1.759 1.808 1.673 -0.098 -0.114 -0.086 0.006 0.004 0.008 0.005 0.006 10 6.776 1.894 -0.052 1.705 1.872 1.624 -0.085 -0.136 -0.077 0.008 0.006 0.006 0.006 0.005 11 6.785 1.894 -0.051 1.704 1.849 1.660 -0.086 -0.139 -0.078 0.007 0.006 0.007 0.007 0.005 12 6.779 1.888 -0.048 1.708 1.844 1.650 -0.084 -0.136 -0.077 0.007 0.006 0.007 0.007 0.005 14 6.823 1.874 -0.052 1.724 1.739 1.815 -0.094 -0.102 -0.117 0.009 0.007 0.006 0.008 0.006 16 6.810 1.872 -0.050 1.727 1.751 1.784 -0.096 -0.103 -0.109 0.008 0.006 0.005 0.008 0.007 18 6.815 1.872 -0.050 1.735 1.740 1.793 -0.096 -0.102 -0.112 0.008 0.007 0.005 0.008 0.007 20 6.800 1.871 -0.048 1.734 1.752 1.763 -0.096 -0.104 -0.105 0.008 0.006 0.005 0.008 0.007 22 6.822 1.873 -0.052 1.725 1.740 1.814 -0.095 -0.102 -0.116 0.009 0.007 0.006 0.008 0.006 24 6.799 1.871 -0.049 1.733 1.751 1.764 -0.096 -0.103 -0.106 0.008 0.006 0.005 0.008 0.007 31 6.806 1.862 -0.044 1.764 1.740 1.761 -0.103 -0.104 -0.104 0.007 0.006 0.006 0.008 0.006 32 6.784 1.863 -0.040 1.756 1.718 1.759 -0.100 -0.101 -0.102 0.007 0.006 0.006 0.008 0.005 33 6.794 1.862 -0.042 1.762 1.733 1.755 -0.102 -0.103 -0.102 0.007 0.006 0.006 0.008 0.005 34 6.810 1.864 -0.045 1.771 1.726 1.772 -0.106 -0.100 -0.106 0.008 0.006 0.006 0.008 0.006 35 6.805 1.862 -0.044 1.765 1.739 1.761 -0.103 -0.104 -0.104 0.007 0.006 0.006 0.008 0.006 36 6.810 1.864 -0.045 1.772 1.726 1.772 -0.106 -0.101 -0.106 0.008 0.006 0.006 0.008 0.006 38 6.817 1.859 -0.043 1.756 1.754 1.769 -0.101 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 40 6.811 1.860 -0.043 1.755 1.745 1.771 -0.100 -0.103 -0.107 0.008 0.006 0.006 0.008 0.006 42 6.815 1.859 -0.043 1.754 1.755 1.769 -0.101 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.815 1.860 -0.043 1.757 1.746 1.773 -0.101 -0.103 -0.107 0.008 0.006 0.006 0.008 0.006 46 6.814 1.859 -0.043 1.749 1.759 1.768 -0.099 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 48 6.811 1.860 -0.043 1.756 1.745 1.769 -0.101 -0.103 -0.107 0.008 0.006 0.006 0.008 0.006 55 6.834 1.858 -0.045 1.770 1.755 1.782 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.833 1.858 -0.045 1.770 1.750 1.784 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 57 6.834 1.858 -0.045 1.769 1.755 1.781 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.835 1.858 -0.046 1.772 1.752 1.784 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 59 6.834 1.858 -0.045 1.770 1.756 1.781 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.832 1.858 -0.045 1.769 1.750 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 1.768 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.843 1.860 -0.048 1.768 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 1.768 1.781 1.772 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.860 -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 6.843 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 72 6.843 1.860 -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 -0.100 -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 2.542 1.680 0.009 0.119 0.392 0.122 0.012 0.021 0.018 0.006 0.046 0.051 0.052 0.014 mulliken: Qtot = 867.000 cgvc: Finished line minimization 19. Mean atomic displacement = 0.0126 * Maximum dynamic memory allocated = 915 MB siesta: ============================== Begin CG move = 55 ============================== outcoor: Atomic coordinates (fractional): 1.00522473 0.66113651 0.37691057 1 1 Zn 0.50533365 0.66233179 0.37702144 1 2 Zn 1.02393527 0.32804837 0.37636233 1 3 Zn 0.47092053 0.32854374 0.37397648 1 4 Zn 1.00484956 0.99496788 0.37692362 1 5 Zn 0.50461259 0.99328709 0.37837355 1 6 Zn 0.68438068 0.65579127 0.39102311 2 7 O 0.18473201 0.66129015 0.38891267 2 8 O 0.66686727 0.32819625 0.38742659 2 9 O 0.20631188 0.32802487 0.38436733 2 10 O 0.68494211 0.99844661 0.39087789 2 11 O 0.18456654 0.99447684 0.38854444 2 12 O 0.23541806 0.15176738 0.35221197 1 13 Zn 0.43162970 0.15281972 0.34869519 2 14 O 0.73435696 0.82779482 0.35856962 1 15 Zn 0.92686685 0.82788161 0.35253186 2 16 O 0.23467360 0.82788043 0.35569586 1 17 Zn 0.42923446 0.82880836 0.35212520 2 18 O 0.73561947 0.50291479 0.35209227 1 19 Zn 0.92950040 0.48963395 0.35304067 2 20 O 0.23551401 0.50435205 0.35224035 1 21 Zn 0.43129446 0.50196078 0.34796409 2 22 O 0.73564359 0.15273289 0.35259439 1 23 Zn 0.92942789 0.16647825 0.35296379 2 24 O 0.49315882 0.15983357 0.28294538 1 25 Zn 0.98600904 0.82823968 0.28615636 1 26 Zn 0.48530268 0.82795588 0.28626035 1 27 Zn 0.98503004 0.49496091 0.28613108 1 28 Zn 0.49274129 0.49491347 0.28300243 1 29 Zn 0.98496434 0.16158107 0.28612529 1 30 Zn 0.17900214 0.16101948 0.28694160 2 31 O 0.68103720 0.82821649 0.29024594 2 32 O 0.18089582 0.82827931 0.28892523 2 33 O 0.68548886 0.49533645 0.28764207 2 34 O 0.17904088 0.49559247 0.28697608 2 35 O 0.68566781 0.16153752 0.28777004 2 36 O 0.23501500 0.99406237 0.25221379 1 37 Zn 0.43015507 0.99323639 0.25199935 2 38 O 0.73529192 0.66532154 0.25225975 1 39 Zn 0.92994815 0.66206060 0.25257044 2 40 O 0.23502111 0.66245198 0.25223199 1 41 Zn 0.43025407 0.66203653 0.25203205 2 42 O 0.73684366 0.32819446 0.25186304 1 43 Zn 0.93087986 0.32814454 0.25228613 2 44 O 0.23535483 0.32827977 0.25221125 1 45 Zn 0.43177207 0.32675756 0.25222294 2 46 O 0.73535506 0.99192927 0.25225253 1 47 Zn 0.92981850 0.99478385 0.25263104 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 0.66490437 0.34807237 0.44649898 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 0.9619 D Electric field for dipole correction = -0.000000 -0.000000 -0.000464 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.8008 -92230.7349 -92230.7434 0.0211 -3.4937 Dipole moment in unit cell = 0.0000 0.0000 1.6854 D Electric field for dipole correction = -0.000000 -0.000000 -0.000812 Ry/Bohr/e siesta: 2 -92230.8235 -92230.7863 -92230.7947 0.0266 -3.5212 Dipole moment in unit cell = 0.0000 0.0000 1.2018 D Electric field for dipole correction = -0.000000 -0.000000 -0.000579 Ry/Bohr/e siesta: 3 -92230.7975 -92230.7567 -92230.7650 0.0134 -3.4996 Dipole moment in unit cell = 0.0000 0.0000 1.1501 D Electric field for dipole correction = -0.000000 -0.000000 -0.000554 Ry/Bohr/e siesta: 4 -92230.7970 -92230.7604 -92230.7688 0.0121 -3.4978 Dipole moment in unit cell = 0.0000 0.0000 0.9644 D Electric field for dipole correction = -0.000000 -0.000000 -0.000465 Ry/Bohr/e siesta: 5 -92230.7980 -92230.7816 -92230.7900 0.0076 -3.4921 Dipole moment in unit cell = 0.0000 0.0000 1.0488 D Electric field for dipole correction = -0.000000 -0.000000 -0.000505 Ry/Bohr/e siesta: 6 -92230.7968 -92230.7872 -92230.7956 0.0048 -3.4968 Dipole moment in unit cell = 0.0000 0.0000 1.0124 D Electric field for dipole correction = -0.000000 -0.000000 -0.000488 Ry/Bohr/e siesta: 7 -92230.7965 -92230.7919 -92230.8003 0.0020 -3.4981 Dipole moment in unit cell = 0.0000 0.0000 1.0213 D Electric field for dipole correction = -0.000000 -0.000000 -0.000492 Ry/Bohr/e siesta: 8 -92230.7962 -92230.7947 -92230.8032 0.0007 -3.4958 Dipole moment in unit cell = 0.0000 0.0000 1.0099 D Electric field for dipole correction = -0.000000 -0.000000 -0.000487 Ry/Bohr/e siesta: 9 -92230.7961 -92230.7948 -92230.8032 0.0009 -3.4954 Dipole moment in unit cell = 0.0000 0.0000 1.0111 D Electric field for dipole correction = -0.000000 -0.000000 -0.000487 Ry/Bohr/e siesta: 10 -92230.7961 -92230.7954 -92230.8038 0.0003 -3.4956 Dipole moment in unit cell = 0.0000 0.0000 1.0128 D Electric field for dipole correction = -0.000000 -0.000000 -0.000488 Ry/Bohr/e siesta: E_KS(eV) = -92230.7954 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.031577 -4.278540 -0.338088 ---------------------------------------- Max 1.387929 Res 0.348057 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.219171 constrained Stress-tensor-Voigt (kbar): -22.50 -32.05 -14.26 0.05 -0.54 0.81 (Free)E + p*V (eV/cell) -92187.2817 Target enthalpy (eV/cell) -92230.8039 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 0.477 0.209 1.979 1.982 1.972 1.980 1.971 0.007 0.003 0.002 0.002 0.008 0.233 0.179 0.226 2 11.217 0.459 0.218 1.979 1.980 1.974 1.977 1.972 0.007 0.004 0.002 0.003 0.008 0.236 0.179 0.220 3 11.260 0.499 0.210 1.977 1.983 1.971 1.979 1.969 0.008 0.003 0.002 0.004 0.008 0.234 0.180 0.232 4 11.236 0.483 0.220 1.979 1.973 1.969 1.982 1.970 0.008 0.007 0.003 0.003 0.009 0.239 0.180 0.211 5 11.228 0.476 0.209 1.979 1.982 1.972 1.980 1.971 0.007 0.003 0.002 0.002 0.008 0.233 0.178 0.226 6 11.209 0.457 0.216 1.979 1.979 1.974 1.977 1.972 0.006 0.004 0.002 0.003 0.008 0.234 0.177 0.220 13 11.213 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 0.244 0.222 15 11.232 0.399 0.215 1.983 1.975 1.978 1.983 1.973 0.003 0.006 0.007 0.004 0.005 0.237 0.242 0.223 17 11.216 0.371 0.227 1.983 1.974 1.978 1.982 1.973 0.003 0.006 0.007 0.004 0.005 0.241 0.244 0.221 19 11.203 0.387 0.223 1.983 1.974 1.973 1.980 1.975 0.003 0.007 0.008 0.006 0.005 0.218 0.238 0.223 21 11.213 0.349 0.243 1.983 1.973 1.977 1.982 1.973 0.002 0.006 0.007 0.003 0.005 0.244 0.245 0.221 23 11.202 0.394 0.216 1.983 1.974 1.974 1.980 1.975 0.004 0.006 0.007 0.006 0.006 0.218 0.237 0.221 25 11.200 0.372 0.226 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.239 0.225 0.226 26 11.216 0.398 0.210 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.226 0.230 27 11.211 0.394 0.212 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.235 0.226 0.228 28 11.212 0.394 0.212 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.226 0.228 29 11.198 0.368 0.228 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.239 0.225 0.226 30 11.211 0.392 0.213 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.226 0.228 37 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 0.229 0.231 0.223 39 11.213 0.406 0.202 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.005 0.227 0.233 0.228 41 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 0.229 0.231 0.224 43 11.197 0.385 0.213 1.983 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.225 0.231 0.227 45 11.200 0.401 0.203 1.982 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.230 0.221 47 11.214 0.408 0.202 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.232 0.228 49 11.173 0.332 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 0.224 50 11.172 0.338 0.237 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 11.172 0.333 0.240 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.234 0.229 0.224 52 11.170 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 0.228 0.224 53 11.175 0.333 0.241 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.236 0.229 0.225 54 11.173 0.339 0.237 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 61 11.152 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 0.229 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 11.152 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 0.229 67 11.152 0.307 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.227 0.229 69 11.152 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 0.229 71 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.226 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 0.480 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 6.777 1.899 -0.052 1.704 1.833 1.660 -0.086 -0.134 -0.078 0.007 0.006 0.007 0.007 0.005 8 6.778 1.889 -0.048 1.708 1.842 1.651 -0.084 -0.136 -0.077 0.007 0.006 0.007 0.007 0.005 9 6.786 1.855 -0.038 1.758 1.806 1.675 -0.098 -0.113 -0.087 0.006 0.004 0.008 0.005 0.006 10 6.775 1.895 -0.052 1.705 1.871 1.624 -0.085 -0.136 -0.077 0.008 0.006 0.006 0.006 0.005 11 6.783 1.895 -0.051 1.703 1.848 1.660 -0.086 -0.139 -0.079 0.007 0.006 0.007 0.007 0.005 12 6.781 1.888 -0.048 1.708 1.846 1.652 -0.084 -0.136 -0.077 0.007 0.006 0.007 0.007 0.006 14 6.820 1.873 -0.052 1.721 1.740 1.813 -0.093 -0.102 -0.116 0.009 0.007 0.006 0.008 0.006 16 6.811 1.872 -0.050 1.726 1.751 1.785 -0.096 -0.103 -0.109 0.008 0.007 0.005 0.008 0.007 18 6.815 1.872 -0.050 1.736 1.739 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 1.733 1.749 1.764 -0.096 -0.103 -0.105 0.008 0.006 0.005 0.008 0.007 22 6.824 1.873 -0.052 1.723 1.742 1.815 -0.094 -0.103 -0.117 0.009 0.007 0.006 0.008 0.006 24 6.799 1.872 -0.049 1.734 1.749 1.764 -0.096 -0.103 -0.106 0.008 0.006 0.005 0.008 0.007 31 6.804 1.862 -0.043 1.764 1.739 1.761 -0.103 -0.103 -0.104 0.007 0.006 0.006 0.008 0.005 32 6.782 1.863 -0.040 1.755 1.717 1.758 -0.100 -0.100 -0.102 0.007 0.005 0.006 0.008 0.005 33 6.793 1.862 -0.041 1.761 1.731 1.754 -0.102 -0.102 -0.102 0.007 0.006 0.006 0.008 0.005 34 6.811 1.864 -0.045 1.773 1.726 1.772 -0.106 -0.100 -0.106 0.008 0.006 0.006 0.008 0.006 35 6.804 1.862 -0.043 1.764 1.739 1.761 -0.103 -0.103 -0.104 0.007 0.006 0.006 0.008 0.006 36 6.810 1.864 -0.045 1.772 1.727 1.771 -0.106 -0.101 -0.106 0.008 0.006 0.006 0.008 0.006 38 6.816 1.859 -0.043 1.755 1.754 1.769 -0.100 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 40 6.811 1.860 -0.043 1.755 1.745 1.771 -0.100 -0.103 -0.107 0.008 0.006 0.006 0.008 0.006 42 6.814 1.859 -0.043 1.753 1.754 1.769 -0.100 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.815 1.860 -0.043 1.758 1.746 1.773 -0.101 -0.103 -0.107 0.008 0.006 0.006 0.008 0.006 46 6.815 1.859 -0.043 1.749 1.758 1.770 -0.099 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 48 6.811 1.860 -0.043 1.755 1.745 1.770 -0.101 -0.103 -0.107 0.008 0.006 0.006 0.008 0.006 55 6.834 1.858 -0.045 1.770 1.755 1.782 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.833 1.858 -0.046 1.770 1.750 1.784 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 57 6.834 1.858 -0.045 1.770 1.755 1.782 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.835 1.858 -0.046 1.772 1.751 1.784 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 59 6.835 1.858 -0.045 1.770 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 1.784 -0.106 -0.106 -0.108 0.008 0.007 0.006 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 6.843 1.860 -0.048 1.768 1.779 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 1.860 -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 6.843 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 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 1.876 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 2.544 1.683 0.009 0.120 0.393 0.121 0.012 0.021 0.017 0.006 0.046 0.051 0.051 0.014 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 916 MB siesta: ============================== Begin CG move = 56 ============================== outcoor: Atomic coordinates (fractional): 1.00522511 0.66113550 0.37691023 1 1 Zn 0.50532089 0.66232772 0.37701793 1 2 Zn 1.02392307 0.32805007 0.37635681 1 3 Zn 0.47093341 0.32852757 0.37397723 1 4 Zn 1.00484959 0.99496677 0.37692274 1 5 Zn 0.50461697 0.99329608 0.37837382 1 6 Zn 0.68437327 0.65579979 0.39102223 2 7 O 0.18474014 0.66129709 0.38891591 2 8 O 0.66685516 0.32820608 0.38742811 2 9 O 0.20629229 0.32802617 0.38436395 2 10 O 0.68493724 0.99844354 0.39087597 2 11 O 0.18456997 0.99447848 0.38854427 2 12 O 0.23542302 0.15177136 0.35221006 1 13 Zn 0.43163408 0.15282823 0.34868909 2 14 O 0.73435135 0.82779721 0.35856502 1 15 Zn 0.92686082 0.82787714 0.35253083 2 16 O 0.23467997 0.82788117 0.35569403 1 17 Zn 0.42924049 0.82880180 0.35212444 2 18 O 0.73561762 0.50292032 0.35209390 1 19 Zn 0.92948717 0.48964373 0.35304082 2 20 O 0.23551493 0.50435495 0.35223900 1 21 Zn 0.43129391 0.50196240 0.34795579 2 22 O 0.73563851 0.15272395 0.35259493 1 23 Zn 0.92941751 0.16647302 0.35296495 2 24 O 0.49315907 0.15980669 0.28294850 1 25 Zn 0.98601424 0.82823951 0.28615841 1 26 Zn 0.48529855 0.82795055 0.28625750 1 27 Zn 0.98503257 0.49495960 0.28613115 1 28 Zn 0.49273943 0.49490738 0.28299923 1 29 Zn 0.98496794 0.16158207 0.28612619 1 30 Zn 0.17900444 0.16102366 0.28694281 2 31 O 0.68102298 0.82821508 0.29024640 2 32 O 0.18089032 0.82827903 0.28892464 2 33 O 0.68548961 0.49532978 0.28763946 2 34 O 0.17904149 0.49558953 0.28697806 2 35 O 0.68567102 0.16154095 0.28777222 2 36 O 0.23501178 0.99406415 0.25221541 1 37 Zn 0.43015168 0.99322234 0.25199703 2 38 O 0.73529808 0.66532142 0.25225950 1 39 Zn 0.92995716 0.66206594 0.25257174 2 40 O 0.23502298 0.66245137 0.25223385 1 41 Zn 0.43025311 0.66203742 0.25202937 2 42 O 0.73683968 0.32819160 0.25186164 1 43 Zn 0.93087312 0.32814638 0.25228763 2 44 O 0.23535676 0.32827902 0.25221287 1 45 Zn 0.43176643 0.32673952 0.25222081 2 46 O 0.73536069 0.99192460 0.25225540 1 47 Zn 0.92982395 0.99477667 0.25263155 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 0.66486316 0.34805455 0.44650038 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) Dipole moment in unit cell = 0.0000 0.0000 1.0137 D Electric field for dipole correction = -0.000000 -0.000000 -0.000489 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.7962 -92230.7963 -92230.8048 0.0004 -3.4957 Dipole moment in unit cell = 0.0000 0.0000 0.9908 D Electric field for dipole correction = -0.000000 -0.000000 -0.000478 Ry/Bohr/e siesta: E_KS(eV) = -92230.7963 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.030357 -4.273301 -0.335300 ---------------------------------------- Max 1.388822 Res 0.348140 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.214870 constrained Stress-tensor-Voigt (kbar): -22.51 -32.05 -14.27 0.05 -0.53 0.81 (Free)E + p*V (eV/cell) -92187.2707 Target enthalpy (eV/cell) -92230.8047 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 0.477 0.209 1.979 1.982 1.972 1.980 1.971 0.007 0.003 0.002 0.002 0.008 0.233 0.179 0.226 2 11.217 0.459 0.218 1.979 1.980 1.974 1.977 1.972 0.007 0.004 0.002 0.003 0.008 0.236 0.179 0.220 3 11.260 0.499 0.210 1.977 1.983 1.971 1.979 1.969 0.008 0.003 0.002 0.004 0.008 0.234 0.180 0.232 4 11.236 0.483 0.220 1.979 1.973 1.969 1.982 1.970 0.008 0.007 0.003 0.003 0.009 0.239 0.180 0.211 5 11.228 0.476 0.209 1.979 1.982 1.972 1.980 1.971 0.007 0.003 0.002 0.002 0.008 0.233 0.178 0.226 6 11.209 0.457 0.216 1.979 1.979 1.974 1.977 1.972 0.006 0.004 0.002 0.003 0.008 0.234 0.177 0.220 13 11.213 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 0.244 0.222 15 11.232 0.399 0.215 1.983 1.975 1.978 1.983 1.973 0.003 0.006 0.007 0.004 0.005 0.237 0.242 0.223 17 11.216 0.371 0.227 1.983 1.974 1.978 1.982 1.973 0.003 0.006 0.007 0.004 0.005 0.241 0.244 0.221 19 11.204 0.387 0.223 1.983 1.974 1.973 1.980 1.975 0.003 0.007 0.008 0.006 0.005 0.218 0.238 0.223 21 11.213 0.349 0.243 1.983 1.973 1.977 1.982 1.973 0.002 0.006 0.007 0.003 0.005 0.244 0.245 0.221 23 11.202 0.394 0.216 1.983 1.974 1.974 1.980 1.975 0.004 0.006 0.007 0.006 0.006 0.218 0.237 0.221 25 11.200 0.372 0.226 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.239 0.225 0.226 26 11.215 0.398 0.210 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.226 0.230 27 11.211 0.394 0.212 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.235 0.226 0.228 28 11.212 0.394 0.212 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.226 0.228 29 11.198 0.368 0.228 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.239 0.225 0.226 30 11.211 0.392 0.213 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.226 0.228 37 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 0.229 0.231 0.223 39 11.213 0.406 0.202 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.005 0.227 0.233 0.228 41 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 0.229 0.231 0.224 43 11.197 0.385 0.213 1.983 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.225 0.231 0.227 45 11.200 0.401 0.203 1.982 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.230 0.221 47 11.214 0.408 0.202 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.005 0.227 0.232 0.228 49 11.173 0.332 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 0.224 50 11.172 0.338 0.237 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 11.172 0.333 0.240 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.234 0.229 0.224 52 11.170 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 0.228 0.224 53 11.175 0.333 0.241 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.236 0.229 0.225 54 11.173 0.338 0.237 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 61 11.152 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 0.229 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 11.152 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 0.229 67 11.152 0.307 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.227 0.229 69 11.152 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 0.229 71 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.226 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 0.480 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 6.777 1.899 -0.052 1.704 1.833 1.660 -0.086 -0.134 -0.078 0.007 0.006 0.007 0.007 0.005 8 6.778 1.889 -0.048 1.708 1.842 1.651 -0.084 -0.136 -0.077 0.007 0.006 0.007 0.007 0.005 9 6.787 1.855 -0.038 1.758 1.806 1.675 -0.098 -0.113 -0.087 0.006 0.004 0.008 0.005 0.006 10 6.775 1.895 -0.052 1.705 1.871 1.624 -0.085 -0.136 -0.077 0.008 0.006 0.006 0.006 0.005 11 6.783 1.895 -0.051 1.703 1.848 1.660 -0.086 -0.139 -0.079 0.007 0.006 0.007 0.007 0.005 12 6.780 1.888 -0.048 1.708 1.846 1.652 -0.084 -0.136 -0.077 0.007 0.006 0.007 0.007 0.006 14 6.820 1.873 -0.052 1.721 1.740 1.813 -0.093 -0.102 -0.116 0.009 0.007 0.006 0.008 0.006 16 6.811 1.872 -0.050 1.726 1.751 1.785 -0.096 -0.103 -0.109 0.008 0.007 0.005 0.008 0.007 18 6.815 1.872 -0.050 1.736 1.739 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 1.733 1.749 1.764 -0.096 -0.103 -0.105 0.008 0.006 0.005 0.008 0.007 22 6.824 1.873 -0.052 1.724 1.742 1.815 -0.094 -0.103 -0.117 0.009 0.007 0.006 0.008 0.006 24 6.799 1.872 -0.048 1.734 1.749 1.764 -0.096 -0.103 -0.106 0.008 0.006 0.005 0.008 0.007 31 6.804 1.862 -0.043 1.764 1.739 1.761 -0.103 -0.103 -0.104 0.007 0.006 0.006 0.008 0.005 32 6.782 1.863 -0.040 1.755 1.717 1.758 -0.100 -0.100 -0.102 0.007 0.005 0.006 0.008 0.005 33 6.793 1.862 -0.041 1.761 1.731 1.754 -0.102 -0.102 -0.102 0.007 0.006 0.006 0.008 0.005 34 6.811 1.864 -0.045 1.773 1.726 1.772 -0.106 -0.100 -0.106 0.008 0.006 0.006 0.008 0.006 35 6.804 1.862 -0.043 1.764 1.739 1.761 -0.103 -0.103 -0.104 0.007 0.006 0.006 0.008 0.006 36 6.810 1.864 -0.045 1.772 1.727 1.771 -0.106 -0.101 -0.106 0.008 0.006 0.006 0.008 0.006 38 6.815 1.859 -0.043 1.754 1.754 1.769 -0.100 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 40 6.811 1.860 -0.043 1.755 1.745 1.771 -0.100 -0.103 -0.107 0.008 0.006 0.006 0.008 0.006 42 6.814 1.859 -0.043 1.753 1.754 1.769 -0.100 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.815 1.860 -0.043 1.758 1.746 1.773 -0.101 -0.103 -0.107 0.008 0.006 0.006 0.008 0.006 46 6.815 1.859 -0.043 1.749 1.758 1.770 -0.099 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 48 6.811 1.860 -0.043 1.755 1.745 1.770 -0.101 -0.103 -0.107 0.008 0.006 0.006 0.008 0.006 55 6.834 1.858 -0.046 1.770 1.755 1.782 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.833 1.858 -0.045 1.770 1.750 1.784 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 57 6.834 1.858 -0.045 1.770 1.755 1.782 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.835 1.858 -0.046 1.772 1.751 1.784 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 59 6.835 1.858 -0.045 1.770 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 1.784 -0.106 -0.106 -0.108 0.008 0.007 0.006 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 6.843 1.860 -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 1.768 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 1.768 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 1.768 1.779 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 1.768 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 -0.100 -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 2.544 1.683 0.009 0.120 0.393 0.121 0.012 0.021 0.017 0.006 0.046 0.051 0.051 0.014 mulliken: Qtot = 867.000 cgvc: Finished line minimization 20. Mean atomic displacement = 0.0124 * Maximum dynamic memory allocated = 916 MB siesta: ============================== Begin CG move = 57 ============================== outcoor: Atomic coordinates (fractional): 1.00480883 0.66104967 0.37695004 1 1 Zn 0.50544092 0.66301532 0.37720806 1 2 Zn 1.02472390 0.32789861 0.37671970 1 3 Zn 0.47032696 0.32770508 0.37404799 1 4 Zn 1.00477505 0.99529693 0.37697342 1 5 Zn 0.50550893 0.99312331 0.37848949 1 6 Zn 0.68536233 0.65505978 0.39114686 2 7 O 0.18445145 0.66102613 0.38877744 2 8 O 0.66707761 0.32774148 0.38725685 2 9 O 0.20744431 0.32803745 0.38464243 2 10 O 0.68532397 0.99863620 0.39096897 2 11 O 0.18433450 0.99448310 0.38868431 2 12 O 0.23558789 0.15193056 0.35214979 1 13 Zn 0.43137995 0.15274461 0.34876031 2 14 O 0.73500917 0.82786437 0.35890820 1 15 Zn 0.92716408 0.82807931 0.35242070 2 16 O 0.23480643 0.82782860 0.35579830 1 17 Zn 0.42906929 0.82833559 0.35227948 2 18 O 0.73623078 0.50271610 0.35229387 1 19 Zn 0.93024092 0.48916218 0.35305701 2 20 O 0.23537303 0.50402654 0.35218508 1 21 Zn 0.43116081 0.50321198 0.34839108 2 22 O 0.73586178 0.15305269 0.35258017 1 23 Zn 0.93012992 0.16683003 0.35299218 2 24 O 0.49309970 0.16112401 0.28316638 1 25 Zn 0.98506088 0.82830220 0.28620919 1 26 Zn 0.48582155 0.82827127 0.28638362 1 27 Zn 0.98476236 0.49479821 0.28602473 1 28 Zn 0.49287693 0.49573085 0.28298206 1 29 Zn 0.98477242 0.16161847 0.28604030 1 30 Zn 0.17888486 0.16099282 0.28692820 2 31 O 0.68151355 0.82840586 0.29037307 2 32 O 0.18130937 0.82826965 0.28890745 2 33 O 0.68529891 0.49534788 0.28778063 2 34 O 0.17897482 0.49560208 0.28691572 2 35 O 0.68541005 0.16167355 0.28780682 2 36 O 0.23520108 0.99395755 0.25224576 1 37 Zn 0.43053821 0.99389755 0.25209271 2 38 O 0.73538401 0.66546461 0.25231827 1 39 Zn 0.92942985 0.66164118 0.25251135 2 40 O 0.23503419 0.66246782 0.25220466 1 41 Zn 0.43056898 0.66233457 0.25220371 2 42 O 0.73704973 0.32835419 0.25191066 1 43 Zn 0.93122429 0.32832724 0.25232778 2 44 O 0.23522600 0.32816621 0.25225846 1 45 Zn 0.43158324 0.32856611 0.25220807 2 46 O 0.73534592 0.99216211 0.25220791 1 47 Zn 0.92955932 0.99501166 0.25255433 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 0.66787163 0.34952686 0.44638931 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 1.1245 D Electric field for dipole correction = -0.000000 -0.000000 -0.000542 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.8097 -92230.7066 -92230.7150 0.0207 -3.4956 Dipole moment in unit cell = 0.0000 0.0000 0.1226 D Electric field for dipole correction = -0.000000 -0.000000 -0.000059 Ry/Bohr/e siesta: 2 -92230.8472 -92230.7998 -92230.8082 0.0238 -3.4944 Dipole moment in unit cell = 0.0000 0.0000 0.8812 D Electric field for dipole correction = -0.000000 -0.000000 -0.000425 Ry/Bohr/e siesta: 3 -92230.8080 -92230.7341 -92230.7427 0.0151 -3.4913 Dipole moment in unit cell = 0.0000 0.0000 0.8336 D Electric field for dipole correction = -0.000000 -0.000000 -0.000402 Ry/Bohr/e siesta: 4 -92230.8084 -92230.7544 -92230.7629 0.0107 -3.4920 Dipole moment in unit cell = 0.0000 0.0000 1.0255 D Electric field for dipole correction = -0.000000 -0.000000 -0.000494 Ry/Bohr/e siesta: 5 -92230.8078 -92230.7843 -92230.7928 0.0086 -3.4995 Dipole moment in unit cell = 0.0000 0.0000 0.9811 D Electric field for dipole correction = -0.000000 -0.000000 -0.000473 Ry/Bohr/e siesta: 6 -92230.8069 -92230.7906 -92230.7990 0.0056 -3.4964 Dipole moment in unit cell = 0.0000 0.0000 1.0103 D Electric field for dipole correction = -0.000000 -0.000000 -0.000487 Ry/Bohr/e siesta: 7 -92230.8066 -92230.8015 -92230.8100 0.0026 -3.4957 Dipole moment in unit cell = 0.0000 0.0000 1.0363 D Electric field for dipole correction = -0.000000 -0.000000 -0.000499 Ry/Bohr/e siesta: 8 -92230.8063 -92230.8048 -92230.8132 0.0005 -3.4963 Dipole moment in unit cell = 0.0000 0.0000 1.0168 D Electric field for dipole correction = -0.000000 -0.000000 -0.000490 Ry/Bohr/e siesta: 9 -92230.8063 -92230.8051 -92230.8135 0.0005 -3.4957 Dipole moment in unit cell = 0.0000 0.0000 1.0127 D Electric field for dipole correction = -0.000000 -0.000000 -0.000488 Ry/Bohr/e siesta: 10 -92230.8064 -92230.8058 -92230.8142 0.0002 -3.4955 Dipole moment in unit cell = 0.0000 0.0000 1.0159 D Electric field for dipole correction = -0.000000 -0.000000 -0.000490 Ry/Bohr/e siesta: E_KS(eV) = -92230.8058 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.718413 -4.504300 -0.744176 ---------------------------------------- Max 1.388000 Res 0.347754 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.142634 constrained Stress-tensor-Voigt (kbar): -22.32 -31.98 -13.96 0.04 -0.73 0.89 (Free)E + p*V (eV/cell) -92187.6411 Target enthalpy (eV/cell) -92230.8143 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 0.477 0.209 1.979 1.982 1.972 1.980 1.970 0.007 0.003 0.002 0.002 0.008 0.233 0.179 0.227 2 11.215 0.458 0.218 1.978 1.980 1.974 1.977 1.972 0.007 0.004 0.002 0.003 0.008 0.236 0.178 0.220 3 11.261 0.500 0.210 1.977 1.983 1.972 1.979 1.970 0.008 0.003 0.002 0.004 0.008 0.234 0.179 0.232 4 11.236 0.487 0.217 1.979 1.973 1.969 1.982 1.970 0.008 0.007 0.003 0.003 0.009 0.239 0.178 0.212 5 11.228 0.475 0.209 1.979 1.982 1.972 1.980 1.970 0.007 0.003 0.002 0.002 0.008 0.233 0.179 0.226 6 11.211 0.460 0.215 1.979 1.980 1.974 1.977 1.972 0.006 0.004 0.002 0.003 0.008 0.233 0.177 0.220 13 11.213 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 0.244 0.222 15 11.234 0.400 0.215 1.983 1.975 1.978 1.983 1.973 0.003 0.006 0.007 0.004 0.005 0.237 0.242 0.224 17 11.216 0.372 0.226 1.983 1.974 1.978 1.982 1.973 0.003 0.006 0.007 0.004 0.005 0.241 0.244 0.220 19 11.203 0.386 0.224 1.983 1.974 1.973 1.980 1.975 0.003 0.007 0.008 0.006 0.005 0.218 0.238 0.223 21 11.213 0.349 0.242 1.983 1.973 1.977 1.982 1.973 0.002 0.006 0.007 0.003 0.005 0.244 0.245 0.222 23 11.202 0.394 0.216 1.983 1.974 1.975 1.980 1.975 0.004 0.007 0.007 0.006 0.006 0.218 0.237 0.221 25 11.202 0.375 0.225 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.239 0.225 0.226 26 11.217 0.403 0.207 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.236 0.226 0.229 27 11.212 0.397 0.211 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.235 0.226 0.228 28 11.210 0.392 0.213 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.226 0.228 29 11.197 0.367 0.229 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.239 0.225 0.226 30 11.210 0.391 0.213 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.226 0.228 37 11.204 0.400 0.204 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.229 0.231 0.224 39 11.213 0.406 0.203 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.005 0.227 0.233 0.228 41 11.204 0.400 0.204 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.229 0.231 0.223 43 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 0.225 0.231 0.227 45 11.200 0.400 0.204 1.982 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.230 0.221 47 11.213 0.407 0.202 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.005 0.227 0.232 0.228 49 11.173 0.333 0.240 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.234 0.229 0.224 50 11.172 0.338 0.237 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 11.173 0.334 0.240 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.234 0.229 0.224 52 11.170 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 0.228 0.224 53 11.175 0.333 0.241 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.236 0.229 0.225 54 11.172 0.338 0.237 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 61 11.152 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 0.229 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 11.152 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 0.229 67 11.152 0.307 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.227 0.229 69 11.152 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 0.229 71 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.226 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 0.480 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 6.776 1.899 -0.052 1.702 1.833 1.662 -0.085 -0.134 -0.079 0.007 0.006 0.007 0.007 0.005 8 6.779 1.888 -0.048 1.708 1.844 1.652 -0.084 -0.136 -0.077 0.007 0.006 0.007 0.007 0.005 9 6.786 1.854 -0.037 1.758 1.804 1.676 -0.098 -0.113 -0.087 0.006 0.004 0.008 0.005 0.005 10 6.774 1.896 -0.053 1.707 1.868 1.623 -0.086 -0.135 -0.077 0.008 0.006 0.006 0.006 0.005 11 6.783 1.895 -0.051 1.703 1.849 1.659 -0.086 -0.139 -0.078 0.007 0.006 0.007 0.007 0.005 12 6.780 1.888 -0.048 1.708 1.845 1.651 -0.084 -0.136 -0.077 0.007 0.006 0.007 0.007 0.005 14 6.821 1.874 -0.052 1.721 1.741 1.813 -0.093 -0.103 -0.116 0.009 0.007 0.006 0.008 0.006 16 6.812 1.872 -0.051 1.728 1.750 1.787 -0.096 -0.103 -0.109 0.008 0.007 0.005 0.008 0.007 18 6.815 1.872 -0.050 1.737 1.739 1.791 -0.096 -0.101 -0.112 0.008 0.006 0.005 0.009 0.007 20 6.798 1.871 -0.048 1.733 1.748 1.764 -0.096 -0.103 -0.106 0.008 0.006 0.005 0.008 0.007 22 6.821 1.873 -0.052 1.721 1.742 1.813 -0.094 -0.103 -0.116 0.009 0.007 0.006 0.008 0.006 24 6.798 1.872 -0.049 1.733 1.748 1.765 -0.096 -0.103 -0.106 0.008 0.006 0.005 0.008 0.007 31 6.804 1.862 -0.043 1.764 1.738 1.762 -0.103 -0.103 -0.104 0.007 0.006 0.006 0.008 0.005 32 6.781 1.863 -0.040 1.754 1.717 1.758 -0.100 -0.100 -0.102 0.007 0.005 0.006 0.007 0.005 33 6.790 1.862 -0.041 1.759 1.730 1.754 -0.101 -0.102 -0.103 0.007 0.006 0.006 0.007 0.005 34 6.810 1.864 -0.045 1.773 1.726 1.771 -0.106 -0.100 -0.106 0.008 0.006 0.006 0.008 0.006 35 6.804 1.862 -0.043 1.764 1.738 1.762 -0.103 -0.103 -0.104 0.007 0.006 0.006 0.008 0.005 36 6.810 1.864 -0.045 1.772 1.727 1.771 -0.106 -0.101 -0.105 0.008 0.006 0.006 0.008 0.006 38 6.814 1.859 -0.043 1.753 1.753 1.769 -0.100 -0.103 -0.108 0.008 0.006 0.006 0.008 0.006 40 6.811 1.860 -0.043 1.755 1.746 1.771 -0.101 -0.103 -0.107 0.008 0.006 0.006 0.008 0.006 42 6.814 1.859 -0.043 1.753 1.754 1.769 -0.100 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.817 1.860 -0.043 1.758 1.747 1.774 -0.101 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 46 6.815 1.859 -0.043 1.749 1.757 1.770 -0.099 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 48 6.812 1.860 -0.043 1.755 1.746 1.771 -0.101 -0.103 -0.107 0.008 0.006 0.006 0.008 0.006 55 6.834 1.858 -0.045 1.770 1.756 1.781 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.833 1.858 -0.045 1.770 1.750 1.784 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 57 6.834 1.858 -0.046 1.770 1.755 1.781 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.834 1.858 -0.046 1.772 1.751 1.783 -0.107 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 59 6.835 1.858 -0.045 1.770 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 -0.046 1.770 1.750 1.784 -0.106 -0.106 -0.108 0.008 0.007 0.006 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 6.843 1.860 -0.048 1.768 1.779 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 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.859 -0.048 1.768 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 1.768 1.779 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 1.768 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 -0.100 -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 2.547 1.687 0.009 0.121 0.393 0.120 0.012 0.021 0.016 0.006 0.046 0.051 0.051 0.015 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 917 MB siesta: ============================== Begin CG move = 58 ============================== outcoor: Atomic coordinates (fractional): 1.00488537 0.66106546 0.37694272 1 1 Zn 0.50541885 0.66288889 0.37717310 1 2 Zn 1.02457665 0.32792646 0.37665297 1 3 Zn 0.47043847 0.32785632 0.37403498 1 4 Zn 1.00478875 0.99523622 0.37696410 1 5 Zn 0.50534492 0.99315508 0.37846822 1 6 Zn 0.68518046 0.65519585 0.39112394 2 7 O 0.18450454 0.66107596 0.38880290 2 8 O 0.66703671 0.32782691 0.38728834 2 9 O 0.20723248 0.32803538 0.38459123 2 10 O 0.68525286 0.99860078 0.39095187 2 11 O 0.18437780 0.99448225 0.38865856 2 12 O 0.23555757 0.15190129 0.35216087 1 13 Zn 0.43142668 0.15275998 0.34874722 2 14 O 0.73488821 0.82785202 0.35884509 1 15 Zn 0.92710832 0.82804214 0.35244096 2 16 O 0.23478317 0.82783827 0.35577912 1 17 Zn 0.42910077 0.82842132 0.35225097 2 18 O 0.73611804 0.50275365 0.35225710 1 19 Zn 0.93010232 0.48925073 0.35305403 2 20 O 0.23539912 0.50408692 0.35219500 1 21 Zn 0.43118528 0.50298221 0.34831104 2 22 O 0.73582072 0.15299224 0.35258288 1 23 Zn 0.92999892 0.16676439 0.35298717 2 24 O 0.49311062 0.16088179 0.28312632 1 25 Zn 0.98523618 0.82829067 0.28619986 1 26 Zn 0.48572538 0.82821229 0.28636043 1 27 Zn 0.98481204 0.49482788 0.28604430 1 28 Zn 0.49285165 0.49557943 0.28298521 1 29 Zn 0.98480837 0.16161178 0.28605609 1 30 Zn 0.17890685 0.16099849 0.28693089 2 31 O 0.68142334 0.82837078 0.29034978 2 32 O 0.18123232 0.82827138 0.28891061 2 33 O 0.68533397 0.49534455 0.28775467 2 34 O 0.17898708 0.49559978 0.28692718 2 35 O 0.68545804 0.16164917 0.28780046 2 36 O 0.23516627 0.99397715 0.25224018 1 37 Zn 0.43046714 0.99377340 0.25207511 2 38 O 0.73536821 0.66543828 0.25230746 1 39 Zn 0.92952681 0.66171928 0.25252246 2 40 O 0.23503213 0.66246479 0.25221003 1 41 Zn 0.43051090 0.66227993 0.25217165 2 42 O 0.73701110 0.32832429 0.25190165 1 43 Zn 0.93115972 0.32829398 0.25232040 2 44 O 0.23525005 0.32818696 0.25225008 1 45 Zn 0.43161692 0.32823024 0.25221041 2 46 O 0.73534864 0.99211844 0.25221664 1 47 Zn 0.92960798 0.99496845 0.25256853 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 0.66731844 0.34925614 0.44640973 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 0.9961 D Electric field for dipole correction = -0.000000 -0.000000 -0.000480 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.8071 -92230.8238 -92230.8323 0.0025 -3.4955 Dipole moment in unit cell = 0.0000 0.0000 1.1686 D Electric field for dipole correction = -0.000000 -0.000000 -0.000563 Ry/Bohr/e siesta: 2 -92230.8077 -92230.8062 -92230.8147 0.0041 -3.5004 Dipole moment in unit cell = 0.0000 0.0000 1.0326 D Electric field for dipole correction = -0.000000 -0.000000 -0.000498 Ry/Bohr/e siesta: 3 -92230.8070 -92230.8199 -92230.8282 0.0016 -3.4964 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: 4 -92230.8070 -92230.8140 -92230.8224 0.0007 -3.4952 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: 5 -92230.8069 -92230.8125 -92230.8209 0.0009 -3.4954 Dipole moment in unit cell = 0.0000 0.0000 1.0149 D Electric field for dipole correction = -0.000000 -0.000000 -0.000489 Ry/Bohr/e siesta: 6 -92230.8069 -92230.8082 -92230.8166 0.0004 -3.4954 Dipole moment in unit cell = 0.0000 0.0000 1.0163 D Electric field for dipole correction = -0.000000 -0.000000 -0.000490 Ry/Bohr/e siesta: E_KS(eV) = -92230.8081 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.749568 -4.469269 -0.665222 ---------------------------------------- Max 1.388031 Res 0.347280 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.140477 constrained Stress-tensor-Voigt (kbar): -22.38 -32.01 -14.00 0.04 -0.69 0.87 (Free)E + p*V (eV/cell) -92187.5614 Target enthalpy (eV/cell) -92230.8166 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 0.477 0.209 1.979 1.982 1.972 1.980 1.971 0.007 0.003 0.002 0.002 0.008 0.233 0.179 0.227 2 11.216 0.459 0.218 1.979 1.980 1.974 1.977 1.972 0.007 0.004 0.002 0.003 0.008 0.236 0.178 0.220 3 11.260 0.500 0.210 1.977 1.983 1.972 1.979 1.970 0.008 0.003 0.002 0.004 0.008 0.234 0.179 0.232 4 11.236 0.486 0.217 1.979 1.973 1.969 1.982 1.970 0.008 0.007 0.003 0.003 0.009 0.239 0.179 0.211 5 11.228 0.476 0.209 1.979 1.982 1.972 1.980 1.970 0.007 0.003 0.002 0.002 0.008 0.233 0.179 0.226 6 11.211 0.459 0.215 1.979 1.980 1.974 1.977 1.972 0.006 0.004 0.002 0.003 0.008 0.233 0.177 0.220 13 11.213 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 0.244 0.222 15 11.233 0.400 0.215 1.983 1.975 1.978 1.983 1.973 0.003 0.006 0.007 0.004 0.005 0.237 0.242 0.224 17 11.216 0.372 0.226 1.983 1.974 1.978 1.982 1.973 0.003 0.006 0.007 0.004 0.005 0.241 0.244 0.220 19 11.203 0.386 0.224 1.983 1.974 1.973 1.980 1.975 0.003 0.007 0.008 0.006 0.005 0.218 0.238 0.223 21 11.213 0.349 0.242 1.983 1.973 1.977 1.982 1.973 0.002 0.006 0.007 0.003 0.005 0.244 0.245 0.222 23 11.202 0.394 0.216 1.983 1.974 1.975 1.980 1.975 0.004 0.007 0.007 0.006 0.006 0.218 0.237 0.221 25 11.202 0.375 0.225 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.239 0.225 0.226 26 11.217 0.402 0.208 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.236 0.226 0.229 27 11.212 0.396 0.211 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.235 0.226 0.228 28 11.211 0.392 0.212 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.226 0.228 29 11.197 0.367 0.229 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.239 0.225 0.226 30 11.210 0.391 0.213 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.226 0.228 37 11.204 0.400 0.204 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.229 0.231 0.224 39 11.213 0.406 0.202 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.005 0.227 0.233 0.228 41 11.204 0.400 0.204 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.229 0.231 0.224 43 11.198 0.386 0.212 1.983 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.225 0.231 0.227 45 11.200 0.400 0.204 1.982 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.230 0.221 47 11.214 0.407 0.202 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.005 0.227 0.232 0.228 49 11.173 0.333 0.240 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.234 0.229 0.224 50 11.172 0.338 0.237 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 11.173 0.334 0.240 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.234 0.229 0.224 52 11.170 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 0.228 0.224 53 11.175 0.333 0.241 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.236 0.229 0.225 54 11.172 0.338 0.237 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 61 11.152 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 0.229 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 11.152 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 0.229 67 11.152 0.307 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.227 0.229 69 11.152 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 0.229 71 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.226 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 0.480 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 6.777 1.899 -0.052 1.702 1.833 1.662 -0.085 -0.134 -0.079 0.007 0.006 0.007 0.007 0.005 8 6.779 1.888 -0.048 1.708 1.843 1.651 -0.084 -0.136 -0.077 0.007 0.006 0.007 0.007 0.005 9 6.786 1.854 -0.037 1.758 1.804 1.676 -0.098 -0.113 -0.087 0.006 0.004 0.008 0.005 0.005 10 6.775 1.896 -0.053 1.706 1.869 1.623 -0.086 -0.136 -0.077 0.008 0.006 0.006 0.006 0.005 11 6.783 1.895 -0.051 1.703 1.849 1.660 -0.086 -0.139 -0.078 0.007 0.006 0.007 0.007 0.005 12 6.780 1.888 -0.048 1.708 1.845 1.651 -0.084 -0.136 -0.077 0.007 0.006 0.007 0.007 0.005 14 6.821 1.874 -0.052 1.721 1.740 1.813 -0.093 -0.103 -0.116 0.009 0.007 0.006 0.008 0.006 16 6.812 1.872 -0.051 1.727 1.750 1.786 -0.096 -0.103 -0.109 0.008 0.007 0.005 0.008 0.007 18 6.815 1.872 -0.050 1.737 1.739 1.791 -0.096 -0.101 -0.112 0.008 0.006 0.005 0.008 0.007 20 6.798 1.871 -0.048 1.733 1.749 1.764 -0.096 -0.103 -0.106 0.008 0.006 0.005 0.008 0.007 22 6.821 1.873 -0.052 1.721 1.742 1.813 -0.094 -0.103 -0.116 0.009 0.007 0.006 0.008 0.006 24 6.798 1.872 -0.048 1.733 1.748 1.765 -0.096 -0.103 -0.106 0.008 0.006 0.005 0.008 0.007 31 6.804 1.862 -0.043 1.764 1.738 1.762 -0.103 -0.103 -0.104 0.007 0.006 0.006 0.008 0.005 32 6.781 1.863 -0.040 1.754 1.717 1.758 -0.100 -0.100 -0.102 0.007 0.005 0.006 0.007 0.005 33 6.791 1.862 -0.041 1.760 1.730 1.754 -0.101 -0.102 -0.103 0.007 0.006 0.006 0.008 0.005 34 6.810 1.864 -0.045 1.773 1.726 1.771 -0.106 -0.100 -0.106 0.008 0.006 0.006 0.008 0.006 35 6.804 1.862 -0.043 1.764 1.738 1.762 -0.103 -0.103 -0.104 0.007 0.006 0.006 0.008 0.005 36 6.810 1.864 -0.045 1.772 1.727 1.771 -0.106 -0.101 -0.105 0.008 0.006 0.006 0.008 0.006 38 6.814 1.859 -0.043 1.753 1.753 1.769 -0.100 -0.103 -0.108 0.008 0.006 0.006 0.008 0.006 40 6.811 1.860 -0.043 1.755 1.746 1.771 -0.101 -0.103 -0.107 0.008 0.006 0.006 0.008 0.006 42 6.814 1.859 -0.043 1.753 1.754 1.769 -0.100 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.816 1.860 -0.043 1.758 1.747 1.774 -0.101 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 46 6.815 1.859 -0.043 1.749 1.758 1.770 -0.099 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 48 6.812 1.860 -0.043 1.755 1.746 1.771 -0.101 -0.103 -0.107 0.008 0.006 0.006 0.008 0.006 55 6.834 1.858 -0.045 1.770 1.756 1.781 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.833 1.858 -0.045 1.770 1.750 1.784 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 57 6.834 1.858 -0.046 1.770 1.755 1.781 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.834 1.858 -0.046 1.772 1.751 1.784 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 59 6.835 1.858 -0.045 1.770 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 -0.046 1.770 1.750 1.784 -0.106 -0.106 -0.108 0.008 0.007 0.006 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 6.843 1.860 -0.048 1.768 1.779 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 1.768 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 1.768 1.779 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 1.768 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 -0.100 -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 2.547 1.686 0.009 0.121 0.393 0.120 0.012 0.021 0.016 0.006 0.046 0.051 0.051 0.015 mulliken: Qtot = 867.000 cgvc: Finished line minimization 21. Mean atomic displacement = 0.0101 * Maximum dynamic memory allocated = 917 MB siesta: ============================== Begin CG move = 59 ============================== outcoor: Atomic coordinates (fractional): 1.00488172 0.66092431 0.37696332 1 1 Zn 0.50584852 0.66312208 0.37733587 1 2 Zn 1.02479880 0.32792744 0.37667009 1 3 Zn 0.46969866 0.32801155 0.37414052 1 4 Zn 1.00485161 0.99535725 0.37695509 1 5 Zn 0.50553125 0.99332827 0.37861359 1 6 Zn 0.68565018 0.65502223 0.39133256 2 7 O 0.18434223 0.66115252 0.38877842 2 8 O 0.66629703 0.32774229 0.38726398 2 9 O 0.20782470 0.32793515 0.38482621 2 10 O 0.68602564 0.99886099 0.39101218 2 11 O 0.18445175 0.99483496 0.38880575 2 12 O 0.23559160 0.15182959 0.35211573 1 13 Zn 0.43151646 0.15213957 0.34847602 2 14 O 0.73489010 0.82777638 0.35900098 1 15 Zn 0.92723082 0.82810450 0.35227778 2 16 O 0.23488577 0.82789444 0.35570538 1 17 Zn 0.42952217 0.82846084 0.35245900 2 18 O 0.73660025 0.50235928 0.35232484 1 19 Zn 0.93063252 0.48881252 0.35310295 2 20 O 0.23542000 0.50407557 0.35204947 1 21 Zn 0.43113763 0.50335015 0.34844518 2 22 O 0.73602826 0.15290991 0.35259717 1 23 Zn 0.93033854 0.16719311 0.35307614 2 24 O 0.49276485 0.16081991 0.28325282 1 25 Zn 0.98555064 0.82823488 0.28629763 1 26 Zn 0.48578226 0.82843102 0.28626273 1 27 Zn 0.98503023 0.49478790 0.28606671 1 28 Zn 0.49300778 0.49628129 0.28313444 1 29 Zn 0.98505465 0.16170257 0.28610272 1 30 Zn 0.17887159 0.16118943 0.28700561 2 31 O 0.68146134 0.82867346 0.29063484 2 32 O 0.18092704 0.82826837 0.28885708 2 33 O 0.68544270 0.49495882 0.28786426 2 34 O 0.17880350 0.49541604 0.28696551 2 35 O 0.68545096 0.16214136 0.28799505 2 36 O 0.23513364 0.99391265 0.25237488 1 37 Zn 0.43105071 0.99419745 0.25216101 2 38 O 0.73540707 0.66558412 0.25234628 1 39 Zn 0.92951602 0.66180226 0.25253931 2 40 O 0.23530967 0.66244710 0.25234443 1 41 Zn 0.43082142 0.66336642 0.25213383 2 42 O 0.73690095 0.32842980 0.25187102 1 43 Zn 0.93104362 0.32841670 0.25238733 2 44 O 0.23522755 0.32821640 0.25235323 1 45 Zn 0.43095997 0.32897321 0.25211814 2 46 O 0.73541107 0.99218669 0.25238196 1 47 Zn 0.92958045 0.99472950 0.25249990 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 0.67020781 0.35074688 0.44615795 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 1.0700 D Electric field for dipole correction = -0.000000 -0.000000 -0.000516 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.8183 -92230.7425 -92230.7509 0.0265 -3.5064 Dipole moment in unit cell = 0.0000 0.0000 0.1369 D Electric field for dipole correction = -0.000000 -0.000000 -0.000066 Ry/Bohr/e siesta: 2 -92230.8517 -92230.8107 -92230.8191 0.0218 -3.4861 Dipole moment in unit cell = 0.0000 0.0000 0.9128 D Electric field for dipole correction = -0.000000 -0.000000 -0.000440 Ry/Bohr/e siesta: 3 -92230.8169 -92230.7568 -92230.7654 0.0212 -3.4996 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: 4 -92230.8169 -92230.7697 -92230.7781 0.0163 -3.4967 Dipole moment in unit cell = 0.0000 0.0000 0.9952 D Electric field for dipole correction = -0.000000 -0.000000 -0.000480 Ry/Bohr/e siesta: 5 -92230.8162 -92230.7956 -92230.8041 0.0066 -3.5000 Dipole moment in unit cell = 0.0000 0.0000 0.9221 D Electric field for dipole correction = -0.000000 -0.000000 -0.000444 Ry/Bohr/e siesta: 6 -92230.8163 -92230.7992 -92230.8076 0.0053 -3.4986 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: 7 -92230.8158 -92230.8105 -92230.8189 0.0025 -3.5032 Dipole moment in unit cell = 0.0000 0.0000 1.0033 D Electric field for dipole correction = -0.000000 -0.000000 -0.000484 Ry/Bohr/e siesta: 8 -92230.8156 -92230.8132 -92230.8216 0.0007 -3.5029 Dipole moment in unit cell = 0.0000 0.0000 0.9795 D Electric field for dipole correction = -0.000000 -0.000000 -0.000472 Ry/Bohr/e siesta: 9 -92230.8157 -92230.8148 -92230.8232 0.0005 -3.5011 Dipole moment in unit cell = 0.0000 0.0000 0.9821 D Electric field for dipole correction = -0.000000 -0.000000 -0.000473 Ry/Bohr/e siesta: E_KS(eV) = -92230.8154 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.337623 -4.555670 -0.845079 ---------------------------------------- Max 1.388442 Res 0.348105 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.146313 constrained Stress-tensor-Voigt (kbar): -22.20 -31.63 -13.98 -0.01 -0.66 0.92 (Free)E + p*V (eV/cell) -92187.9329 Target enthalpy (eV/cell) -92230.8238 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 0.478 0.209 1.979 1.982 1.972 1.980 1.970 0.007 0.003 0.002 0.002 0.008 0.233 0.179 0.227 2 11.216 0.459 0.218 1.978 1.980 1.974 1.977 1.972 0.007 0.004 0.002 0.003 0.008 0.236 0.178 0.220 3 11.260 0.498 0.211 1.977 1.983 1.972 1.979 1.970 0.008 0.003 0.002 0.004 0.008 0.234 0.179 0.233 4 11.236 0.490 0.214 1.979 1.973 1.970 1.983 1.971 0.008 0.007 0.003 0.003 0.009 0.238 0.177 0.212 5 11.229 0.477 0.209 1.979 1.982 1.972 1.980 1.971 0.007 0.003 0.002 0.002 0.008 0.233 0.178 0.226 6 11.211 0.461 0.214 1.979 1.979 1.975 1.977 1.972 0.006 0.004 0.002 0.003 0.008 0.233 0.177 0.220 13 11.215 0.350 0.242 1.984 1.973 1.977 1.982 1.973 0.002 0.006 0.007 0.003 0.005 0.244 0.244 0.222 15 11.233 0.399 0.215 1.983 1.975 1.978 1.983 1.973 0.003 0.006 0.007 0.004 0.005 0.237 0.242 0.224 17 11.218 0.375 0.224 1.983 1.974 1.978 1.982 1.973 0.003 0.006 0.007 0.004 0.005 0.241 0.243 0.220 19 11.204 0.387 0.224 1.983 1.974 1.973 1.980 1.975 0.004 0.007 0.008 0.006 0.005 0.218 0.238 0.223 21 11.214 0.350 0.242 1.983 1.973 1.977 1.982 1.973 0.002 0.006 0.007 0.003 0.005 0.244 0.244 0.222 23 11.201 0.392 0.217 1.983 1.974 1.974 1.980 1.975 0.004 0.007 0.007 0.006 0.005 0.218 0.237 0.221 25 11.201 0.374 0.225 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.238 0.225 0.226 26 11.215 0.399 0.209 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.236 0.226 0.229 27 11.211 0.395 0.212 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.235 0.226 0.228 28 11.210 0.391 0.213 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.226 0.228 29 11.200 0.371 0.226 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.239 0.225 0.226 30 11.211 0.393 0.212 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.226 0.228 37 11.205 0.402 0.203 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.229 0.231 0.223 39 11.216 0.410 0.201 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.005 0.227 0.233 0.228 41 11.204 0.401 0.204 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.228 0.231 0.223 43 11.197 0.385 0.213 1.983 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.225 0.231 0.227 45 11.198 0.398 0.205 1.982 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.230 0.222 47 11.215 0.410 0.201 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.232 0.228 49 11.173 0.333 0.240 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.234 0.229 0.224 50 11.172 0.338 0.237 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 11.172 0.333 0.240 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.234 0.229 0.224 52 11.171 0.335 0.239 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.233 0.228 0.224 53 11.175 0.333 0.241 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.236 0.229 0.224 54 11.172 0.338 0.237 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 61 11.152 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 0.229 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 11.153 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 0.229 67 11.152 0.307 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.227 0.229 69 11.152 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 0.229 71 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.226 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 0.480 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 0.479 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 6.775 1.900 -0.052 1.701 1.831 1.661 -0.085 -0.133 -0.079 0.007 0.006 0.007 0.007 0.005 8 6.778 1.888 -0.048 1.708 1.842 1.651 -0.084 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 9 6.788 1.855 -0.038 1.758 1.807 1.676 -0.098 -0.114 -0.087 0.006 0.004 0.008 0.005 0.005 10 6.773 1.897 -0.053 1.707 1.867 1.622 -0.085 -0.135 -0.077 0.008 0.006 0.006 0.006 0.005 11 6.783 1.895 -0.051 1.702 1.850 1.659 -0.085 -0.139 -0.079 0.007 0.006 0.007 0.007 0.005 12 6.778 1.889 -0.048 1.708 1.843 1.651 -0.084 -0.136 -0.077 0.007 0.006 0.007 0.007 0.005 14 6.821 1.874 -0.052 1.723 1.739 1.814 -0.094 -0.102 -0.116 0.009 0.007 0.006 0.008 0.006 16 6.811 1.872 -0.051 1.727 1.749 1.787 -0.097 -0.103 -0.109 0.008 0.007 0.005 0.008 0.007 18 6.814 1.872 -0.050 1.736 1.739 1.790 -0.096 -0.101 -0.111 0.008 0.006 0.005 0.008 0.007 20 6.799 1.871 -0.048 1.733 1.749 1.765 -0.096 -0.104 -0.106 0.008 0.006 0.005 0.008 0.007 22 6.821 1.873 -0.052 1.722 1.742 1.813 -0.094 -0.103 -0.116 0.009 0.007 0.006 0.008 0.006 24 6.799 1.872 -0.049 1.733 1.748 1.765 -0.096 -0.103 -0.106 0.008 0.006 0.005 0.008 0.007 31 6.805 1.862 -0.044 1.764 1.739 1.762 -0.103 -0.104 -0.104 0.007 0.006 0.006 0.008 0.006 32 6.781 1.863 -0.040 1.754 1.716 1.758 -0.100 -0.100 -0.102 0.007 0.005 0.006 0.008 0.005 33 6.792 1.862 -0.041 1.760 1.732 1.755 -0.101 -0.102 -0.103 0.007 0.006 0.006 0.008 0.005 34 6.810 1.864 -0.045 1.773 1.726 1.770 -0.106 -0.100 -0.105 0.008 0.006 0.006 0.008 0.006 35 6.806 1.862 -0.044 1.765 1.739 1.762 -0.103 -0.104 -0.104 0.007 0.006 0.006 0.008 0.006 36 6.810 1.864 -0.045 1.772 1.726 1.771 -0.106 -0.101 -0.106 0.008 0.006 0.006 0.008 0.006 38 6.815 1.860 -0.043 1.753 1.754 1.770 -0.100 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 40 6.811 1.860 -0.043 1.756 1.745 1.770 -0.101 -0.103 -0.106 0.008 0.006 0.006 0.008 0.006 42 6.815 1.859 -0.043 1.754 1.754 1.769 -0.100 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.816 1.860 -0.043 1.757 1.747 1.774 -0.101 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 46 6.813 1.859 -0.043 1.750 1.757 1.768 -0.099 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 48 6.811 1.860 -0.043 1.756 1.745 1.770 -0.101 -0.103 -0.106 0.008 0.006 0.006 0.008 0.006 55 6.834 1.858 -0.045 1.769 1.755 1.781 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.832 1.858 -0.045 1.770 1.750 1.784 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 57 6.834 1.858 -0.045 1.770 1.755 1.781 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.834 1.858 -0.046 1.772 1.751 1.784 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 59 6.834 1.858 -0.045 1.769 1.756 1.781 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.832 1.858 -0.045 1.770 1.750 1.784 -0.106 -0.106 -0.108 0.008 0.006 0.006 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 6.843 1.860 -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 1.768 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 1.768 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 1.768 1.779 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 1.768 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 -0.100 -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 2.546 1.685 0.009 0.122 0.394 0.119 0.012 0.020 0.016 0.006 0.046 0.051 0.050 0.015 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 918 MB siesta: ============================== Begin CG move = 60 ============================== outcoor: Atomic coordinates (fractional): 1.00487588 0.66069848 0.37699627 1 1 Zn 0.50653599 0.66349518 0.37759631 1 2 Zn 1.02515426 0.32792900 0.37669746 1 3 Zn 0.46851496 0.32825992 0.37430940 1 4 Zn 1.00495218 0.99555088 0.37694067 1 5 Zn 0.50582937 0.99360536 0.37884620 1 6 Zn 0.68640174 0.65474445 0.39166635 2 7 O 0.18408254 0.66127502 0.38873924 2 8 O 0.66511354 0.32760691 0.38722501 2 9 O 0.20877225 0.32777479 0.38520218 2 10 O 0.68726209 0.99927733 0.39110868 2 11 O 0.18457007 0.99539929 0.38904125 2 12 O 0.23564604 0.15171488 0.35204350 1 13 Zn 0.43166011 0.15114690 0.34804211 2 14 O 0.73489313 0.82765535 0.35925039 1 15 Zn 0.92742680 0.82820427 0.35201671 2 16 O 0.23504991 0.82798432 0.35558739 1 17 Zn 0.43019642 0.82852406 0.35279185 2 18 O 0.73737180 0.50172828 0.35243323 1 19 Zn 0.93148084 0.48811138 0.35318121 2 20 O 0.23545340 0.50405740 0.35181664 1 21 Zn 0.43106138 0.50393885 0.34865982 2 22 O 0.73636032 0.15277817 0.35262004 1 23 Zn 0.93088193 0.16787907 0.35321848 2 24 O 0.49221162 0.16072092 0.28345521 1 25 Zn 0.98605378 0.82814561 0.28645408 1 26 Zn 0.48587325 0.82878098 0.28610641 1 27 Zn 0.98537933 0.49472393 0.28610257 1 28 Zn 0.49325760 0.49740427 0.28337321 1 29 Zn 0.98544870 0.16184783 0.28617733 1 30 Zn 0.17881517 0.16149494 0.28712517 2 31 O 0.68152214 0.82915775 0.29109093 2 32 O 0.18043860 0.82826357 0.28877144 2 33 O 0.68561665 0.49434166 0.28803961 2 34 O 0.17850976 0.49512207 0.28702685 2 35 O 0.68543963 0.16292887 0.28830639 2 36 O 0.23508142 0.99380945 0.25259039 1 37 Zn 0.43198441 0.99487594 0.25229844 2 38 O 0.73546925 0.66581747 0.25240840 1 39 Zn 0.92949876 0.66193503 0.25256628 2 40 O 0.23575375 0.66241879 0.25255948 1 41 Zn 0.43131825 0.66510480 0.25207332 2 42 O 0.73672471 0.32859860 0.25182201 1 43 Zn 0.93085786 0.32861306 0.25249441 2 44 O 0.23519155 0.32826351 0.25251828 1 45 Zn 0.42990884 0.33016195 0.25197051 2 46 O 0.73551097 0.99229588 0.25264647 1 47 Zn 0.92953641 0.99434717 0.25239009 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 0.67483079 0.35313206 0.44575510 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 1.1049 D Electric field for dipole correction = -0.000000 -0.000000 -0.000533 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.8045 -92230.6803 -92230.6887 0.0272 -3.5213 Dipole moment in unit cell = -0.0000 -0.0000 -0.7474 D Electric field for dipole correction = 0.000000 0.000000 0.000360 Ry/Bohr/e siesta: 2 -92230.9317 -92230.7777 -92230.7861 0.0342 -3.5217 Dipole moment in unit cell = 0.0000 0.0000 0.8296 D Electric field for dipole correction = -0.000000 -0.000000 -0.000400 Ry/Bohr/e siesta: 3 -92230.8003 -92230.7006 -92230.7093 0.0221 -3.5091 Dipole moment in unit cell = 0.0000 0.0000 0.7474 D Electric field for dipole correction = -0.000000 -0.000000 -0.000360 Ry/Bohr/e siesta: 4 -92230.8002 -92230.7108 -92230.7192 0.0195 -3.5058 Dipole moment in unit cell = 0.0000 0.0000 1.0031 D Electric field for dipole correction = -0.000000 -0.000000 -0.000483 Ry/Bohr/e siesta: 5 -92230.7990 -92230.7682 -92230.7766 0.0110 -3.5099 Dipole moment in unit cell = 0.0000 0.0000 0.9390 D Electric field for dipole correction = -0.000000 -0.000000 -0.000453 Ry/Bohr/e siesta: 6 -92230.7989 -92230.7687 -92230.7771 0.0112 -3.5077 Dipole moment in unit cell = 0.0000 0.0000 0.9349 D Electric field for dipole correction = -0.000000 -0.000000 -0.000451 Ry/Bohr/e siesta: 7 -92230.7975 -92230.7879 -92230.7963 0.0050 -3.5134 Dipole moment in unit cell = 0.0000 0.0000 0.9321 D Electric field for dipole correction = -0.000000 -0.000000 -0.000449 Ry/Bohr/e siesta: 8 -92230.7975 -92230.7894 -92230.7978 0.0039 -3.5138 Dipole moment in unit cell = 0.0000 0.0000 0.9269 D Electric field for dipole correction = -0.000000 -0.000000 -0.000447 Ry/Bohr/e siesta: 9 -92230.7971 -92230.7951 -92230.8035 0.0007 -3.5104 Dipole moment in unit cell = 0.0000 0.0000 0.9269 D Electric field for dipole correction = -0.000000 -0.000000 -0.000447 Ry/Bohr/e siesta: 10 -92230.7971 -92230.7952 -92230.8036 0.0006 -3.5106 Dipole moment in unit cell = 0.0000 0.0000 0.9290 D Electric field for dipole correction = -0.000000 -0.000000 -0.000448 Ry/Bohr/e siesta: 11 -92230.7970 -92230.7961 -92230.8045 0.0003 -3.5113 Dipole moment in unit cell = 0.0000 0.0000 0.9285 D Electric field for dipole correction = -0.000000 -0.000000 -0.000448 Ry/Bohr/e siesta: E_KS(eV) = -92230.7965 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 2.726994 -4.701951 -1.035978 ---------------------------------------- Max 1.389060 Res 0.355738 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.281026 constrained Stress-tensor-Voigt (kbar): -21.90 -31.20 -13.87 -0.10 -0.59 1.02 (Free)E + p*V (eV/cell) -92188.4432 Target enthalpy (eV/cell) -92230.8049 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 0.478 0.209 1.979 1.982 1.972 1.980 1.970 0.007 0.003 0.002 0.002 0.008 0.233 0.179 0.227 2 11.215 0.460 0.217 1.978 1.980 1.974 1.976 1.972 0.007 0.004 0.002 0.003 0.008 0.236 0.178 0.220 3 11.259 0.495 0.213 1.977 1.983 1.972 1.978 1.970 0.008 0.003 0.002 0.004 0.008 0.234 0.180 0.233 4 11.234 0.494 0.209 1.979 1.974 1.971 1.983 1.971 0.008 0.007 0.003 0.003 0.009 0.237 0.174 0.213 5 11.230 0.478 0.209 1.979 1.982 1.972 1.980 1.971 0.007 0.003 0.002 0.002 0.008 0.233 0.178 0.226 6 11.212 0.464 0.213 1.979 1.979 1.975 1.977 1.972 0.006 0.004 0.002 0.003 0.008 0.233 0.176 0.220 13 11.217 0.350 0.243 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 11.233 0.398 0.216 1.983 1.975 1.978 1.983 1.972 0.003 0.006 0.007 0.004 0.005 0.237 0.242 0.224 17 11.222 0.381 0.222 1.983 1.974 1.978 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.242 0.243 0.221 19 11.206 0.389 0.224 1.983 1.974 1.973 1.980 1.975 0.004 0.007 0.008 0.006 0.005 0.218 0.238 0.223 21 11.216 0.351 0.242 1.984 1.973 1.977 1.982 1.974 0.002 0.007 0.007 0.004 0.005 0.245 0.244 0.222 23 11.200 0.389 0.219 1.983 1.974 1.974 1.980 1.975 0.004 0.007 0.007 0.006 0.005 0.219 0.238 0.220 25 11.199 0.372 0.225 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.238 0.226 0.226 26 11.212 0.393 0.212 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.005 0.006 0.236 0.226 0.229 27 11.210 0.393 0.213 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.235 0.226 0.228 28 11.208 0.389 0.215 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.225 0.228 29 11.204 0.378 0.223 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.238 0.225 0.226 30 11.213 0.395 0.211 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.226 0.228 37 11.207 0.406 0.201 1.983 1.975 1.976 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.228 0.231 0.223 39 11.220 0.417 0.198 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.005 0.227 0.233 0.228 41 11.205 0.403 0.203 1.983 1.975 1.976 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.228 0.231 0.223 43 11.196 0.384 0.213 1.983 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.225 0.231 0.227 45 11.196 0.394 0.207 1.982 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.226 0.230 0.223 47 11.218 0.415 0.198 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.232 0.228 49 11.173 0.334 0.240 1.980 1.975 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.234 0.229 0.224 50 11.172 0.339 0.237 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 11.171 0.332 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 0.224 52 11.172 0.336 0.238 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 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 0.224 54 11.171 0.337 0.237 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 61 11.152 0.308 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 63 11.154 0.309 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.228 0.230 65 11.153 0.308 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 67 11.152 0.307 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.227 0.229 69 11.152 0.308 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 71 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.226 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 1.981 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 0.169 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 0.479 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 6.772 1.900 -0.053 1.700 1.829 1.661 -0.085 -0.132 -0.079 0.007 0.006 0.007 0.006 0.005 8 6.777 1.888 -0.048 1.708 1.841 1.651 -0.084 -0.135 -0.076 0.007 0.006 0.007 0.007 0.005 9 6.791 1.855 -0.038 1.759 1.811 1.675 -0.099 -0.115 -0.087 0.006 0.004 0.008 0.005 0.005 10 6.769 1.899 -0.053 1.707 1.864 1.619 -0.085 -0.135 -0.077 0.008 0.005 0.006 0.006 0.005 11 6.782 1.895 -0.051 1.701 1.851 1.659 -0.085 -0.139 -0.080 0.007 0.006 0.007 0.007 0.005 12 6.775 1.890 -0.048 1.708 1.839 1.650 -0.084 -0.135 -0.076 0.007 0.006 0.007 0.007 0.005 14 6.821 1.874 -0.052 1.726 1.736 1.814 -0.096 -0.102 -0.116 0.009 0.007 0.006 0.008 0.006 16 6.811 1.872 -0.050 1.727 1.748 1.788 -0.097 -0.102 -0.110 0.008 0.007 0.005 0.008 0.007 18 6.812 1.872 -0.050 1.735 1.739 1.789 -0.095 -0.101 -0.111 0.008 0.006 0.005 0.008 0.007 20 6.800 1.871 -0.049 1.734 1.750 1.765 -0.096 -0.104 -0.106 0.008 0.006 0.005 0.008 0.007 22 6.822 1.873 -0.052 1.722 1.742 1.813 -0.094 -0.103 -0.116 0.009 0.007 0.006 0.008 0.006 24 6.799 1.872 -0.049 1.733 1.749 1.766 -0.095 -0.103 -0.106 0.008 0.006 0.005 0.008 0.007 31 6.807 1.862 -0.044 1.765 1.740 1.763 -0.104 -0.104 -0.104 0.007 0.006 0.006 0.008 0.006 32 6.780 1.863 -0.040 1.754 1.714 1.759 -0.100 -0.100 -0.102 0.007 0.005 0.006 0.008 0.005 33 6.795 1.862 -0.042 1.760 1.734 1.756 -0.102 -0.103 -0.103 0.007 0.006 0.006 0.008 0.005 34 6.809 1.864 -0.045 1.774 1.725 1.769 -0.106 -0.100 -0.105 0.008 0.006 0.006 0.008 0.006 35 6.808 1.862 -0.044 1.766 1.740 1.763 -0.104 -0.104 -0.104 0.007 0.006 0.006 0.008 0.006 36 6.809 1.864 -0.045 1.773 1.724 1.772 -0.106 -0.100 -0.106 0.008 0.006 0.006 0.008 0.006 38 6.815 1.860 -0.043 1.751 1.755 1.771 -0.099 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 40 6.810 1.860 -0.043 1.756 1.745 1.768 -0.101 -0.103 -0.106 0.008 0.006 0.006 0.008 0.006 42 6.816 1.860 -0.044 1.754 1.754 1.770 -0.100 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.816 1.860 -0.043 1.757 1.747 1.774 -0.101 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 46 6.811 1.859 -0.042 1.750 1.756 1.764 -0.100 -0.104 -0.106 0.008 0.006 0.006 0.008 0.006 48 6.809 1.860 -0.043 1.757 1.744 1.768 -0.101 -0.103 -0.106 0.008 0.006 0.006 0.008 0.006 55 6.832 1.858 -0.045 1.769 1.754 1.780 -0.105 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.832 1.858 -0.045 1.770 1.749 1.784 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 57 6.833 1.858 -0.045 1.769 1.755 1.780 -0.105 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.835 1.858 -0.046 1.772 1.751 1.784 -0.107 -0.105 -0.109 0.008 0.007 0.006 0.008 0.006 59 6.834 1.858 -0.045 1.769 1.756 1.781 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.831 1.858 -0.045 1.769 1.750 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 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.843 1.860 -0.048 1.768 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 1.768 1.781 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.860 -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 6.843 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 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 -0.100 -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 2.547 1.684 0.009 0.125 0.394 0.118 0.012 0.019 0.015 0.007 0.047 0.051 0.049 0.016 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 919 MB siesta: ============================== Begin CG move = 61 ============================== outcoor: Atomic coordinates (fractional): 1.00488156 0.66091818 0.37696421 1 1 Zn 0.50586719 0.66313221 0.37734295 1 2 Zn 1.02480846 0.32792748 0.37667083 1 3 Zn 0.46966652 0.32801829 0.37414511 1 4 Zn 1.00485434 0.99536250 0.37695470 1 5 Zn 0.50553934 0.99333579 0.37861991 1 6 Zn 0.68567059 0.65501469 0.39134162 2 7 O 0.18433518 0.66115585 0.38877735 2 8 O 0.66626489 0.32773862 0.38726292 2 9 O 0.20785043 0.32793079 0.38483642 2 10 O 0.68605922 0.99887230 0.39101480 2 11 O 0.18445496 0.99485028 0.38881215 2 12 O 0.23559308 0.15182648 0.35211377 1 13 Zn 0.43152036 0.15211261 0.34846424 2 14 O 0.73489018 0.82777309 0.35900775 1 15 Zn 0.92723614 0.82810721 0.35227069 2 16 O 0.23489022 0.82789688 0.35570217 1 17 Zn 0.42954048 0.82846255 0.35246804 2 18 O 0.73662121 0.50234214 0.35232778 1 19 Zn 0.93065556 0.48879348 0.35310507 2 20 O 0.23542091 0.50407508 0.35204315 1 21 Zn 0.43113556 0.50336613 0.34845101 2 22 O 0.73603728 0.15290633 0.35259780 1 23 Zn 0.93035330 0.16721174 0.35308000 2 24 O 0.49274983 0.16081723 0.28325831 1 25 Zn 0.98556431 0.82823246 0.28630188 1 26 Zn 0.48578473 0.82844052 0.28625848 1 27 Zn 0.98503971 0.49478616 0.28606769 1 28 Zn 0.49301457 0.49631179 0.28314093 1 29 Zn 0.98506535 0.16170651 0.28610475 1 30 Zn 0.17887006 0.16119773 0.28700886 2 31 O 0.68146299 0.82868661 0.29064723 2 32 O 0.18091378 0.82826824 0.28885476 2 33 O 0.68544742 0.49494206 0.28786903 2 34 O 0.17879552 0.49540806 0.28696718 2 35 O 0.68545065 0.16216275 0.28800350 2 36 O 0.23513222 0.99390985 0.25238073 1 37 Zn 0.43107606 0.99421587 0.25216474 2 38 O 0.73540876 0.66559046 0.25234797 1 39 Zn 0.92951555 0.66180587 0.25254005 2 40 O 0.23532173 0.66244633 0.25235027 1 41 Zn 0.43083491 0.66341363 0.25213219 2 42 O 0.73689616 0.32843438 0.25186968 1 43 Zn 0.93103857 0.32842203 0.25239024 2 44 O 0.23522657 0.32821768 0.25235771 1 45 Zn 0.43093142 0.32900549 0.25211413 2 46 O 0.73541378 0.99218965 0.25238914 1 47 Zn 0.92957926 0.99471912 0.25249691 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 0.67033335 0.35081165 0.44614701 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 0.9345 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 -92230.8224 -92230.9120 -92230.9204 0.0260 -3.4952 Dipole moment in unit cell = 0.0000 0.0000 1.4705 D Electric field for dipole correction = -0.000000 -0.000000 -0.000709 Ry/Bohr/e siesta: 2 -92230.8389 -92230.8044 -92230.8129 0.0315 -3.5416 Dipole moment in unit cell = 0.0000 0.0000 1.2045 D Electric field for dipole correction = -0.000000 -0.000000 -0.000581 Ry/Bohr/e siesta: 3 -92230.8187 -92230.8568 -92230.8651 0.0119 -3.5176 Dipole moment in unit cell = 0.0000 0.0000 0.9500 D Electric field for dipole correction = -0.000000 -0.000000 -0.000458 Ry/Bohr/e siesta: 4 -92230.8166 -92230.8475 -92230.8559 0.0091 -3.5051 Dipole moment in unit cell = 0.0000 0.0000 0.8940 D Electric field for dipole correction = -0.000000 -0.000000 -0.000431 Ry/Bohr/e siesta: 5 -92230.8182 -92230.8303 -92230.8387 0.0116 -3.5044 Dipole moment in unit cell = 0.0000 0.0000 0.9534 D Electric field for dipole correction = -0.000000 -0.000000 -0.000460 Ry/Bohr/e siesta: 6 -92230.8163 -92230.8176 -92230.8261 0.0064 -3.4995 Dipole moment in unit cell = 0.0000 0.0000 0.9873 D Electric field for dipole correction = -0.000000 -0.000000 -0.000476 Ry/Bohr/e siesta: 7 -92230.8161 -92230.8162 -92230.8246 0.0048 -3.4994 Dipole moment in unit cell = 0.0000 0.0000 0.9852 D Electric field for dipole correction = -0.000000 -0.000000 -0.000475 Ry/Bohr/e siesta: 8 -92230.8157 -92230.8139 -92230.8224 0.0008 -3.5026 Dipole moment in unit cell = 0.0000 0.0000 0.9831 D Electric field for dipole correction = -0.000000 -0.000000 -0.000474 Ry/Bohr/e siesta: 9 -92230.8158 -92230.8140 -92230.8224 0.0008 -3.5026 Dipole moment in unit cell = 0.0000 0.0000 0.9800 D Electric field for dipole correction = -0.000000 -0.000000 -0.000472 Ry/Bohr/e siesta: 10 -92230.8157 -92230.8146 -92230.8230 0.0003 -3.5018 Dipole moment in unit cell = 0.0000 0.0000 0.9841 D Electric field for dipole correction = -0.000000 -0.000000 -0.000474 Ry/Bohr/e siesta: E_KS(eV) = -92230.8148 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.320643 -4.556341 -0.850986 ---------------------------------------- Max 1.388456 Res 0.348226 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.152793 constrained Stress-tensor-Voigt (kbar): -22.19 -31.62 -13.98 -0.02 -0.67 0.92 (Free)E + p*V (eV/cell) -92187.9430 Target enthalpy (eV/cell) -92230.8232 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 0.478 0.209 1.979 1.982 1.972 1.980 1.970 0.007 0.003 0.002 0.002 0.008 0.233 0.179 0.227 2 11.215 0.459 0.218 1.978 1.980 1.974 1.977 1.972 0.007 0.004 0.002 0.003 0.008 0.236 0.178 0.220 3 11.260 0.498 0.211 1.977 1.983 1.972 1.979 1.970 0.008 0.003 0.002 0.004 0.008 0.234 0.179 0.233 4 11.235 0.490 0.214 1.979 1.973 1.970 1.983 1.971 0.008 0.007 0.003 0.003 0.009 0.238 0.177 0.212 5 11.229 0.477 0.209 1.979 1.982 1.972 1.980 1.971 0.007 0.003 0.002 0.002 0.008 0.233 0.178 0.226 6 11.211 0.461 0.214 1.979 1.979 1.975 1.977 1.972 0.006 0.004 0.002 0.003 0.008 0.233 0.177 0.220 13 11.215 0.350 0.242 1.984 1.973 1.977 1.982 1.973 0.002 0.006 0.007 0.003 0.005 0.244 0.244 0.222 15 11.233 0.399 0.215 1.983 1.975 1.978 1.983 1.973 0.003 0.006 0.007 0.004 0.005 0.237 0.242 0.224 17 11.219 0.375 0.224 1.983 1.974 1.978 1.982 1.973 0.003 0.006 0.007 0.004 0.005 0.242 0.243 0.220 19 11.204 0.387 0.224 1.983 1.974 1.973 1.980 1.975 0.004 0.007 0.008 0.006 0.005 0.218 0.238 0.223 21 11.214 0.350 0.242 1.983 1.973 1.977 1.982 1.973 0.002 0.006 0.007 0.003 0.005 0.244 0.244 0.222 23 11.201 0.392 0.217 1.983 1.974 1.974 1.980 1.975 0.004 0.007 0.007 0.006 0.005 0.218 0.237 0.221 25 11.201 0.374 0.225 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.238 0.225 0.226 26 11.215 0.398 0.209 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.236 0.226 0.229 27 11.211 0.395 0.212 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.235 0.226 0.228 28 11.210 0.391 0.213 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.226 0.228 29 11.200 0.372 0.226 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.239 0.225 0.226 30 11.211 0.393 0.212 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.226 0.228 37 11.205 0.402 0.203 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.229 0.231 0.223 39 11.216 0.411 0.200 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.005 0.227 0.233 0.228 41 11.204 0.401 0.204 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.228 0.231 0.223 43 11.197 0.385 0.213 1.983 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.225 0.231 0.227 45 11.198 0.398 0.205 1.982 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.230 0.222 47 11.215 0.411 0.200 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.232 0.228 49 11.173 0.333 0.240 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.234 0.229 0.224 50 11.172 0.338 0.237 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 11.172 0.333 0.240 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.234 0.229 0.224 52 11.171 0.335 0.239 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 53 11.175 0.333 0.241 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.236 0.229 0.224 54 11.172 0.338 0.237 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 61 11.152 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 0.229 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 11.153 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 0.229 67 11.152 0.307 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.227 0.229 69 11.152 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 0.229 71 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.226 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 0.480 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 6.775 1.900 -0.053 1.701 1.831 1.662 -0.085 -0.133 -0.079 0.007 0.006 0.007 0.007 0.005 8 6.778 1.888 -0.048 1.708 1.842 1.651 -0.084 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 9 6.788 1.855 -0.038 1.759 1.807 1.676 -0.098 -0.114 -0.087 0.006 0.004 0.008 0.005 0.005 10 6.772 1.897 -0.053 1.707 1.867 1.622 -0.085 -0.135 -0.077 0.008 0.006 0.006 0.006 0.005 11 6.783 1.895 -0.051 1.702 1.850 1.659 -0.085 -0.139 -0.079 0.007 0.006 0.007 0.007 0.005 12 6.778 1.889 -0.048 1.708 1.843 1.651 -0.084 -0.136 -0.077 0.007 0.006 0.007 0.007 0.005 14 6.821 1.874 -0.052 1.723 1.739 1.814 -0.094 -0.102 -0.116 0.009 0.007 0.006 0.008 0.006 16 6.811 1.872 -0.051 1.727 1.749 1.787 -0.097 -0.103 -0.109 0.008 0.007 0.005 0.008 0.007 18 6.814 1.872 -0.050 1.736 1.739 1.790 -0.096 -0.101 -0.111 0.008 0.006 0.005 0.008 0.007 20 6.799 1.871 -0.048 1.733 1.749 1.765 -0.096 -0.104 -0.106 0.008 0.006 0.005 0.008 0.007 22 6.821 1.873 -0.052 1.722 1.742 1.813 -0.094 -0.103 -0.116 0.009 0.007 0.006 0.008 0.006 24 6.799 1.872 -0.049 1.733 1.748 1.765 -0.096 -0.103 -0.106 0.008 0.006 0.005 0.008 0.007 31 6.805 1.862 -0.044 1.764 1.739 1.762 -0.103 -0.104 -0.104 0.007 0.006 0.006 0.008 0.006 32 6.781 1.863 -0.040 1.754 1.716 1.758 -0.100 -0.100 -0.102 0.007 0.005 0.006 0.008 0.005 33 6.792 1.862 -0.041 1.760 1.732 1.755 -0.101 -0.102 -0.103 0.007 0.006 0.006 0.008 0.005 34 6.810 1.864 -0.045 1.773 1.726 1.770 -0.106 -0.100 -0.105 0.008 0.006 0.006 0.008 0.006 35 6.806 1.862 -0.044 1.765 1.739 1.762 -0.103 -0.104 -0.104 0.007 0.006 0.006 0.008 0.006 36 6.810 1.864 -0.045 1.772 1.726 1.771 -0.106 -0.101 -0.106 0.008 0.006 0.006 0.008 0.006 38 6.815 1.860 -0.043 1.753 1.754 1.770 -0.100 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 40 6.811 1.860 -0.043 1.756 1.745 1.770 -0.101 -0.103 -0.106 0.008 0.006 0.006 0.008 0.006 42 6.815 1.859 -0.043 1.754 1.754 1.770 -0.100 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.816 1.860 -0.043 1.757 1.747 1.774 -0.101 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 46 6.813 1.859 -0.043 1.750 1.757 1.768 -0.099 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 48 6.811 1.860 -0.043 1.756 1.745 1.770 -0.101 -0.103 -0.106 0.008 0.006 0.006 0.008 0.006 55 6.834 1.858 -0.045 1.769 1.755 1.781 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.832 1.858 -0.045 1.770 1.750 1.784 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 57 6.834 1.858 -0.045 1.770 1.755 1.781 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.834 1.858 -0.046 1.772 1.751 1.784 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 59 6.834 1.858 -0.045 1.769 1.756 1.781 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.832 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 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 6.843 1.860 -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 1.768 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 1.768 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 1.768 1.779 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 1.768 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 -0.100 -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 2.546 1.685 0.009 0.122 0.394 0.119 0.012 0.020 0.016 0.006 0.046 0.051 0.050 0.015 mulliken: Qtot = 867.000 cgvc: Finished line minimization 22. Mean atomic displacement = 0.0106 * Maximum dynamic memory allocated = 920 MB siesta: ============================== Begin CG move = 62 ============================== outcoor: Atomic coordinates (fractional): 1.00483111 0.66106897 0.37694163 1 1 Zn 0.50617383 0.66295694 0.37745248 1 2 Zn 1.02531750 0.32792322 0.37666150 1 3 Zn 0.46797699 0.32771423 0.37417662 1 4 Zn 1.00493560 0.99521957 0.37693569 1 5 Zn 0.50586438 0.99369230 0.37894933 1 6 Zn 0.68601394 0.65471670 0.39154437 2 7 O 0.18446337 0.66131292 0.38872412 2 8 O 0.66502978 0.32776154 0.38712425 2 9 O 0.20817210 0.32796398 0.38496900 2 10 O 0.68646007 0.99903323 0.39109551 2 11 O 0.18467238 0.99492924 0.38890297 2 12 O 0.23558138 0.15178004 0.35220249 1 13 Zn 0.43174553 0.15206748 0.34831060 2 14 O 0.73478608 0.82772800 0.35902583 1 15 Zn 0.92732923 0.82803169 0.35220938 2 16 O 0.23501497 0.82822102 0.35577456 1 17 Zn 0.43007229 0.82875527 0.35259853 2 18 O 0.73665369 0.50201869 0.35232607 1 19 Zn 0.93098818 0.48856416 0.35315095 2 20 O 0.23542456 0.50417439 0.35214162 1 21 Zn 0.43115905 0.50352164 0.34843135 2 22 O 0.73615543 0.15287933 0.35260688 1 23 Zn 0.93049876 0.16750217 0.35314544 2 24 O 0.49255859 0.16114039 0.28313056 1 25 Zn 0.98569916 0.82819483 0.28624271 1 26 Zn 0.48580834 0.82886528 0.28635768 1 27 Zn 0.98503787 0.49492858 0.28609026 1 28 Zn 0.49304228 0.49639767 0.28314964 1 29 Zn 0.98498274 0.16160954 0.28611459 1 30 Zn 0.17892918 0.16128585 0.28708966 2 31 O 0.68135044 0.82876262 0.29091170 2 32 O 0.18068961 0.82825514 0.28884322 2 33 O 0.68564395 0.49485342 0.28796612 2 34 O 0.17871743 0.49540661 0.28701862 2 35 O 0.68543725 0.16261541 0.28816891 2 36 O 0.23530951 0.99411854 0.25240933 1 37 Zn 0.43128676 0.99431237 0.25214479 2 38 O 0.73537333 0.66577265 0.25244938 1 39 Zn 0.92972731 0.66199553 0.25261557 2 40 O 0.23533311 0.66237368 0.25239551 1 41 Zn 0.43106444 0.66411482 0.25203804 2 42 O 0.73669727 0.32832152 0.25184244 1 43 Zn 0.93082138 0.32839634 0.25243541 2 44 O 0.23523288 0.32826777 0.25233803 1 45 Zn 0.43058675 0.32915992 0.25215939 2 46 O 0.73533352 0.99245333 0.25258093 1 47 Zn 0.92977844 0.99456435 0.25252987 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 0.67370621 0.35286781 0.44593268 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) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 0.0000 1.0399 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 -92230.8298 -92230.7552 -92230.7637 0.0265 -3.5033 Dipole moment in unit cell = 0.0000 0.0000 0.4561 D Electric field for dipole correction = -0.000000 -0.000000 -0.000220 Ry/Bohr/e siesta: 2 -92230.8419 -92230.8234 -92230.8318 0.0272 -3.4988 Dipole moment in unit cell = 0.0000 0.0000 0.8521 D Electric field for dipole correction = -0.000000 -0.000000 -0.000411 Ry/Bohr/e siesta: 3 -92230.8281 -92230.7810 -92230.7895 0.0165 -3.5008 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: 4 -92230.8281 -92230.7980 -92230.8064 0.0099 -3.5029 Dipole moment in unit cell = 0.0000 0.0000 0.9645 D Electric field for dipole correction = -0.000000 -0.000000 -0.000465 Ry/Bohr/e siesta: 5 -92230.8277 -92230.8056 -92230.8140 0.0071 -3.5066 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: 6 -92230.8272 -92230.8201 -92230.8285 0.0022 -3.5055 Dipole moment in unit cell = 0.0000 0.0000 0.9621 D Electric field for dipole correction = -0.000000 -0.000000 -0.000464 Ry/Bohr/e siesta: 7 -92230.8273 -92230.8226 -92230.8310 0.0019 -3.5052 Dipole moment in unit cell = 0.0000 0.0000 0.9610 D Electric field for dipole correction = -0.000000 -0.000000 -0.000463 Ry/Bohr/e siesta: 8 -92230.8272 -92230.8262 -92230.8346 0.0005 -3.5039 Dipole moment in unit cell = 0.0000 0.0000 0.9630 D Electric field for dipole correction = -0.000000 -0.000000 -0.000464 Ry/Bohr/e siesta: E_KS(eV) = -92230.8262 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.065196 -4.702041 -0.871763 ---------------------------------------- Max 1.388324 Res 0.348826 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.214706 constrained Stress-tensor-Voigt (kbar): -21.92 -31.58 -13.86 -0.05 -0.69 0.96 (Free)E + p*V (eV/cell) -92188.2305 Target enthalpy (eV/cell) -92230.8346 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 0.478 0.209 1.979 1.982 1.972 1.980 1.970 0.007 0.003 0.002 0.002 0.008 0.233 0.179 0.227 2 11.217 0.461 0.217 1.978 1.980 1.974 1.977 1.972 0.007 0.004 0.002 0.003 0.008 0.236 0.178 0.220 3 11.259 0.496 0.212 1.977 1.983 1.972 1.978 1.970 0.008 0.003 0.002 0.004 0.008 0.234 0.179 0.232 4 11.232 0.489 0.212 1.979 1.973 1.970 1.983 1.970 0.008 0.007 0.003 0.003 0.009 0.238 0.175 0.213 5 11.230 0.478 0.209 1.979 1.982 1.972 1.980 1.971 0.007 0.003 0.002 0.002 0.008 0.233 0.178 0.226 6 11.212 0.463 0.213 1.979 1.979 1.975 1.977 1.972 0.006 0.004 0.002 0.003 0.008 0.233 0.177 0.220 13 11.215 0.349 0.243 1.984 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.244 0.245 0.222 15 11.233 0.399 0.215 1.983 1.975 1.978 1.983 1.973 0.003 0.006 0.007 0.004 0.005 0.237 0.242 0.223 17 11.219 0.377 0.224 1.983 1.974 1.978 1.982 1.973 0.003 0.006 0.007 0.004 0.005 0.241 0.243 0.220 19 11.205 0.387 0.224 1.983 1.974 1.973 1.980 1.975 0.004 0.007 0.008 0.006 0.005 0.219 0.238 0.223 21 11.214 0.349 0.243 1.983 1.973 1.977 1.982 1.973 0.002 0.006 0.007 0.003 0.005 0.244 0.244 0.222 23 11.200 0.391 0.218 1.983 1.974 1.974 1.980 1.975 0.004 0.007 0.007 0.006 0.006 0.219 0.237 0.221 25 11.199 0.372 0.226 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.238 0.225 0.226 26 11.213 0.395 0.211 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.236 0.226 0.229 27 11.210 0.394 0.212 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.235 0.226 0.228 28 11.210 0.391 0.213 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.226 0.228 29 11.201 0.374 0.225 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.239 0.225 0.226 30 11.212 0.394 0.212 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.226 0.228 37 11.206 0.404 0.202 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.229 0.231 0.223 39 11.218 0.414 0.199 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.005 0.227 0.233 0.228 41 11.205 0.402 0.203 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.229 0.231 0.223 43 11.197 0.384 0.213 1.983 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.225 0.231 0.227 45 11.198 0.397 0.205 1.982 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.230 0.222 47 11.218 0.415 0.199 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.232 0.228 49 11.173 0.333 0.240 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.234 0.229 0.224 50 11.172 0.339 0.237 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 11.172 0.332 0.241 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.234 0.229 0.224 52 11.171 0.335 0.238 1.980 1.975 1.977 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.233 0.228 0.224 53 11.175 0.334 0.241 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.236 0.229 0.224 54 11.172 0.338 0.237 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 61 11.152 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 0.229 63 11.154 0.309 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.228 0.230 65 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 0.229 67 11.152 0.307 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.227 0.229 69 11.152 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 0.229 71 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.226 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 0.480 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 6.773 1.900 -0.053 1.701 1.829 1.661 -0.085 -0.132 -0.079 0.007 0.006 0.007 0.006 0.005 8 6.779 1.888 -0.048 1.707 1.843 1.652 -0.084 -0.136 -0.077 0.007 0.006 0.007 0.007 0.005 9 6.787 1.854 -0.037 1.758 1.806 1.676 -0.099 -0.113 -0.087 0.006 0.004 0.008 0.005 0.005 10 6.773 1.898 -0.053 1.707 1.867 1.622 -0.086 -0.135 -0.078 0.008 0.006 0.006 0.006 0.005 11 6.783 1.895 -0.051 1.702 1.850 1.659 -0.086 -0.139 -0.079 0.007 0.006 0.007 0.007 0.005 12 6.778 1.889 -0.048 1.708 1.842 1.651 -0.084 -0.136 -0.077 0.007 0.006 0.007 0.007 0.005 14 6.821 1.874 -0.052 1.724 1.737 1.815 -0.094 -0.102 -0.116 0.009 0.007 0.006 0.008 0.006 16 6.811 1.872 -0.051 1.727 1.749 1.787 -0.096 -0.103 -0.110 0.008 0.007 0.005 0.008 0.007 18 6.813 1.872 -0.050 1.736 1.737 1.790 -0.096 -0.101 -0.111 0.008 0.006 0.005 0.008 0.007 20 6.799 1.871 -0.048 1.733 1.749 1.764 -0.096 -0.104 -0.106 0.008 0.006 0.005 0.008 0.007 22 6.822 1.873 -0.052 1.722 1.741 1.814 -0.094 -0.103 -0.116 0.009 0.007 0.006 0.008 0.006 24 6.798 1.872 -0.048 1.733 1.748 1.765 -0.096 -0.103 -0.106 0.008 0.006 0.005 0.008 0.007 31 6.805 1.862 -0.044 1.764 1.738 1.762 -0.103 -0.103 -0.104 0.007 0.006 0.006 0.008 0.006 32 6.781 1.863 -0.040 1.754 1.715 1.759 -0.100 -0.100 -0.102 0.007 0.005 0.006 0.008 0.005 33 6.792 1.862 -0.041 1.760 1.732 1.754 -0.101 -0.103 -0.102 0.007 0.006 0.006 0.008 0.005 34 6.810 1.864 -0.045 1.773 1.726 1.770 -0.106 -0.100 -0.105 0.008 0.006 0.006 0.008 0.006 35 6.805 1.862 -0.044 1.765 1.739 1.762 -0.103 -0.104 -0.104 0.007 0.006 0.006 0.008 0.006 36 6.810 1.864 -0.045 1.772 1.726 1.772 -0.106 -0.101 -0.106 0.008 0.006 0.006 0.008 0.006 38 6.815 1.860 -0.043 1.753 1.754 1.770 -0.100 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 40 6.811 1.860 -0.043 1.756 1.746 1.770 -0.101 -0.103 -0.107 0.008 0.006 0.006 0.008 0.006 42 6.814 1.860 -0.043 1.753 1.753 1.769 -0.100 -0.103 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.816 1.860 -0.043 1.757 1.747 1.774 -0.101 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 46 6.814 1.859 -0.043 1.750 1.758 1.768 -0.099 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 48 6.811 1.860 -0.043 1.756 1.745 1.769 -0.101 -0.103 -0.107 0.008 0.006 0.006 0.008 0.006 55 6.833 1.858 -0.045 1.769 1.755 1.781 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.832 1.858 -0.045 1.770 1.749 1.784 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 57 6.833 1.858 -0.045 1.769 1.755 1.781 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.835 1.858 -0.046 1.772 1.751 1.784 -0.107 -0.105 -0.109 0.008 0.007 0.006 0.008 0.006 59 6.834 1.858 -0.045 1.769 1.756 1.781 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.831 1.858 -0.045 1.769 1.749 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 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.843 1.860 -0.048 1.768 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 1.768 1.781 1.772 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.860 -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 6.843 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 72 6.843 1.860 -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 -0.100 -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 2.550 1.688 0.009 0.124 0.395 0.118 0.012 0.020 0.015 0.007 0.046 0.051 0.049 0.016 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 921 MB siesta: ============================== Begin CG move = 63 ============================== outcoor: Atomic coordinates (fractional): 1.00475038 0.66131024 0.37690551 1 1 Zn 0.50666445 0.66267652 0.37762773 1 2 Zn 1.02613196 0.32791639 0.37664657 1 3 Zn 0.46527376 0.32722772 0.37422704 1 4 Zn 1.00506560 0.99499088 0.37690527 1 5 Zn 0.50638445 0.99426270 0.37947641 1 6 Zn 0.68656331 0.65423992 0.39186877 2 7 O 0.18466848 0.66156423 0.38863895 2 8 O 0.66305360 0.32779821 0.38690237 2 9 O 0.20868678 0.32801707 0.38518113 2 10 O 0.68710145 0.99929071 0.39122464 2 11 O 0.18502024 0.99505556 0.38904828 2 12 O 0.23556267 0.15170573 0.35234443 1 13 Zn 0.43210579 0.15199528 0.34806479 2 14 O 0.73461950 0.82765585 0.35905475 1 15 Zn 0.92747818 0.82791086 0.35211128 2 16 O 0.23521456 0.82873965 0.35589037 1 17 Zn 0.43092319 0.82922363 0.35280731 2 18 O 0.73670565 0.50150115 0.35232333 1 19 Zn 0.93152039 0.48819726 0.35322434 2 20 O 0.23543040 0.50433328 0.35229917 1 21 Zn 0.43119664 0.50377044 0.34839988 2 22 O 0.73634448 0.15283613 0.35262141 1 23 Zn 0.93073151 0.16796685 0.35325014 2 24 O 0.49225262 0.16165746 0.28292616 1 25 Zn 0.98591493 0.82813462 0.28614803 1 26 Zn 0.48584611 0.82954488 0.28651639 1 27 Zn 0.98503493 0.49515645 0.28612637 1 28 Zn 0.49308662 0.49653507 0.28316358 1 29 Zn 0.98485056 0.16145438 0.28613033 1 30 Zn 0.17902377 0.16142684 0.28721895 2 31 O 0.68117035 0.82888424 0.29133485 2 32 O 0.18033095 0.82823419 0.28882476 2 33 O 0.68595839 0.49471160 0.28812146 2 34 O 0.17859248 0.49540429 0.28710092 2 35 O 0.68541581 0.16333968 0.28843356 2 36 O 0.23559318 0.99445245 0.25245510 1 37 Zn 0.43162387 0.99446677 0.25211286 2 38 O 0.73531665 0.66606416 0.25261165 1 39 Zn 0.93006613 0.66229900 0.25273641 2 40 O 0.23535132 0.66225744 0.25246789 1 41 Zn 0.43143170 0.66523673 0.25188740 2 42 O 0.73637905 0.32814095 0.25179885 1 43 Zn 0.93047389 0.32835522 0.25250768 2 44 O 0.23524297 0.32834792 0.25230652 1 45 Zn 0.43003528 0.32940702 0.25223180 2 46 O 0.73520510 0.99287521 0.25288779 1 47 Zn 0.93009714 0.99431673 0.25258259 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 0.67910279 0.35615767 0.44558976 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) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 0.0000 1.0922 D Electric field for dipole correction = -0.000000 -0.000000 -0.000526 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.8372 -92230.7051 -92230.7135 0.0336 -3.5077 Dipole moment in unit cell = -0.0000 -0.0000 -0.2031 D Electric field for dipole correction = 0.000000 0.000000 0.000098 Ry/Bohr/e siesta: 2 -92230.8910 -92230.8180 -92230.8263 0.0433 -3.5109 Dipole moment in unit cell = 0.0000 0.0000 0.8258 D Electric field for dipole correction = -0.000000 -0.000000 -0.000398 Ry/Bohr/e siesta: 3 -92230.8328 -92230.7344 -92230.7431 0.0225 -3.5030 Dipole moment in unit cell = 0.0000 0.0000 0.7552 D Electric field for dipole correction = -0.000000 -0.000000 -0.000364 Ry/Bohr/e siesta: 4 -92230.8323 -92230.7528 -92230.7612 0.0157 -3.5033 Dipole moment in unit cell = 0.0000 0.0000 0.9361 D Electric field for dipole correction = -0.000000 -0.000000 -0.000451 Ry/Bohr/e siesta: 5 -92230.8318 -92230.7906 -92230.7991 0.0106 -3.5118 Dipole moment in unit cell = 0.0000 0.0000 0.8763 D Electric field for dipole correction = -0.000000 -0.000000 -0.000422 Ry/Bohr/e siesta: 6 -92230.8313 -92230.7967 -92230.8051 0.0083 -3.5091 Dipole moment in unit cell = 0.0000 0.0000 0.9223 D Electric field for dipole correction = -0.000000 -0.000000 -0.000445 Ry/Bohr/e siesta: 7 -92230.8307 -92230.8216 -92230.8301 0.0026 -3.5085 Dipole moment in unit cell = 0.0000 0.0000 0.9709 D Electric field for dipole correction = -0.000000 -0.000000 -0.000468 Ry/Bohr/e siesta: 8 -92230.8304 -92230.8254 -92230.8338 0.0012 -3.5094 Dipole moment in unit cell = 0.0000 0.0000 0.9353 D Electric field for dipole correction = -0.000000 -0.000000 -0.000451 Ry/Bohr/e siesta: 9 -92230.8305 -92230.8286 -92230.8370 0.0007 -3.5076 Dipole moment in unit cell = 0.0000 0.0000 0.9381 D Electric field for dipole correction = -0.000000 -0.000000 -0.000452 Ry/Bohr/e siesta: 10 -92230.8305 -92230.8290 -92230.8374 0.0004 -3.5081 Dipole moment in unit cell = 0.0000 0.0000 0.9354 D Electric field for dipole correction = -0.000000 -0.000000 -0.000451 Ry/Bohr/e siesta: E_KS(eV) = -92230.8296 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 2.981213 -4.855024 -0.844226 ---------------------------------------- Max 1.387963 Res 0.351804 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.194643 constrained Stress-tensor-Voigt (kbar): -21.56 -31.45 -13.62 -0.11 -0.75 0.98 (Free)E + p*V (eV/cell) -92188.6948 Target enthalpy (eV/cell) -92230.8380 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 0.478 0.208 1.979 1.981 1.972 1.981 1.971 0.007 0.003 0.002 0.002 0.008 0.233 0.178 0.227 2 11.218 0.464 0.216 1.978 1.980 1.974 1.977 1.972 0.007 0.004 0.002 0.003 0.008 0.237 0.178 0.220 3 11.258 0.492 0.214 1.977 1.983 1.972 1.978 1.970 0.008 0.003 0.002 0.004 0.008 0.235 0.180 0.232 4 11.226 0.486 0.210 1.980 1.973 1.971 1.983 1.970 0.008 0.007 0.003 0.003 0.009 0.237 0.172 0.215 5 11.231 0.480 0.208 1.979 1.982 1.972 1.980 1.971 0.007 0.003 0.002 0.002 0.008 0.233 0.178 0.226 6 11.213 0.466 0.212 1.980 1.979 1.975 1.977 1.972 0.006 0.004 0.002 0.003 0.008 0.233 0.176 0.220 13 11.216 0.348 0.245 1.984 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.244 0.245 0.223 15 11.233 0.399 0.215 1.983 1.975 1.978 1.983 1.973 0.003 0.006 0.007 0.004 0.005 0.237 0.242 0.223 17 11.221 0.379 0.223 1.983 1.974 1.978 1.982 1.973 0.003 0.006 0.007 0.004 0.005 0.241 0.243 0.220 19 11.206 0.387 0.225 1.983 1.974 1.972 1.980 1.976 0.004 0.007 0.008 0.006 0.005 0.219 0.238 0.223 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 0.244 0.245 0.222 23 11.199 0.389 0.219 1.983 1.974 1.974 1.980 1.975 0.004 0.007 0.007 0.006 0.006 0.219 0.237 0.220 25 11.197 0.370 0.227 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.238 0.225 0.225 26 11.209 0.389 0.214 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.236 0.226 0.230 27 11.209 0.394 0.212 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.007 0.004 0.006 0.234 0.226 0.227 28 11.209 0.391 0.213 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.225 0.228 29 11.203 0.378 0.222 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.007 0.238 0.225 0.226 30 11.213 0.395 0.211 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.226 0.228 37 11.207 0.406 0.201 1.983 1.975 1.976 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.229 0.231 0.223 39 11.220 0.419 0.196 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.233 0.227 41 11.206 0.405 0.202 1.983 1.975 1.976 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.229 0.231 0.223 43 11.196 0.383 0.214 1.983 1.975 1.974 1.981 1.975 0.003 0.006 0.007 0.005 0.005 0.225 0.231 0.228 45 11.198 0.397 0.205 1.982 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.227 0.230 0.222 47 11.222 0.421 0.196 1.984 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.232 0.227 49 11.173 0.332 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 0.224 50 11.173 0.339 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 0.224 51 11.171 0.331 0.241 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.234 0.229 0.224 52 11.172 0.337 0.238 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.228 0.224 53 11.176 0.335 0.240 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.236 0.229 0.224 54 11.172 0.338 0.237 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 61 11.153 0.308 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 63 11.154 0.309 0.251 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 11.153 0.308 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 67 11.152 0.308 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.227 0.229 69 11.152 0.308 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 11.152 0.307 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.227 0.230 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 0.480 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 6.770 1.902 -0.053 1.700 1.824 1.660 -0.085 -0.131 -0.078 0.007 0.006 0.007 0.006 0.005 8 6.779 1.888 -0.048 1.706 1.845 1.653 -0.084 -0.136 -0.077 0.007 0.006 0.007 0.007 0.005 9 6.783 1.853 -0.036 1.757 1.802 1.676 -0.098 -0.111 -0.086 0.006 0.004 0.008 0.005 0.005 10 6.775 1.898 -0.054 1.709 1.867 1.622 -0.086 -0.136 -0.078 0.008 0.006 0.006 0.006 0.005 11 6.783 1.894 -0.051 1.703 1.850 1.658 -0.086 -0.139 -0.079 0.007 0.006 0.007 0.007 0.005 12 6.778 1.889 -0.048 1.707 1.842 1.652 -0.083 -0.136 -0.077 0.007 0.006 0.007 0.007 0.005 14 6.822 1.875 -0.052 1.725 1.735 1.817 -0.095 -0.102 -0.117 0.009 0.007 0.006 0.008 0.006 16 6.811 1.872 -0.051 1.726 1.749 1.788 -0.096 -0.103 -0.110 0.008 0.007 0.005 0.008 0.007 18 6.810 1.872 -0.050 1.735 1.735 1.790 -0.095 -0.101 -0.111 0.008 0.006 0.005 0.008 0.007 20 6.798 1.871 -0.048 1.732 1.749 1.764 -0.095 -0.104 -0.106 0.008 0.006 0.005 0.008 0.007 22 6.822 1.873 -0.052 1.723 1.741 1.814 -0.095 -0.103 -0.116 0.009 0.007 0.006 0.008 0.006 24 6.797 1.872 -0.048 1.732 1.749 1.763 -0.095 -0.103 -0.106 0.008 0.006 0.005 0.008 0.007 31 6.804 1.862 -0.043 1.764 1.737 1.762 -0.103 -0.103 -0.104 0.007 0.006 0.006 0.008 0.006 32 6.781 1.863 -0.040 1.755 1.714 1.760 -0.100 -0.100 -0.102 0.007 0.006 0.006 0.008 0.005 33 6.792 1.862 -0.041 1.759 1.733 1.754 -0.101 -0.103 -0.102 0.007 0.006 0.006 0.008 0.005 34 6.809 1.864 -0.045 1.773 1.725 1.770 -0.106 -0.100 -0.106 0.008 0.006 0.006 0.008 0.006 35 6.805 1.862 -0.044 1.765 1.738 1.762 -0.103 -0.104 -0.104 0.007 0.006 0.006 0.008 0.006 36 6.811 1.864 -0.045 1.772 1.726 1.773 -0.106 -0.100 -0.106 0.008 0.006 0.006 0.008 0.006 38 6.816 1.860 -0.043 1.753 1.755 1.770 -0.100 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 40 6.811 1.860 -0.043 1.755 1.746 1.770 -0.100 -0.104 -0.107 0.008 0.006 0.006 0.008 0.006 42 6.812 1.860 -0.043 1.753 1.751 1.769 -0.100 -0.103 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.814 1.860 -0.043 1.756 1.747 1.773 -0.101 -0.104 -0.107 0.008 0.006 0.006 0.008 0.006 46 6.815 1.859 -0.043 1.749 1.760 1.767 -0.099 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 48 6.810 1.860 -0.043 1.755 1.745 1.769 -0.100 -0.103 -0.107 0.008 0.006 0.006 0.008 0.006 55 6.833 1.858 -0.045 1.769 1.755 1.781 -0.106 -0.107 -0.108 0.008 0.007 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 6.833 1.858 -0.045 1.769 1.755 1.780 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.835 1.858 -0.046 1.773 1.750 1.784 -0.107 -0.105 -0.109 0.008 0.007 0.006 0.008 0.006 59 6.834 1.858 -0.045 1.770 1.756 1.781 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.830 1.858 -0.045 1.768 1.748 1.783 -0.105 -0.106 -0.108 0.008 0.006 0.006 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 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.844 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 1.860 -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 6.843 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 72 6.843 1.860 -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 -0.100 -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 2.558 1.694 0.009 0.128 0.395 0.118 0.012 0.019 0.014 0.007 0.047 0.052 0.048 0.017 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 922 MB siesta: ============================== Begin CG move = 64 ============================== outcoor: Atomic coordinates (fractional): 1.00478381 0.66121032 0.37692047 1 1 Zn 0.50646127 0.66279265 0.37755515 1 2 Zn 1.02579466 0.32791922 0.37665275 1 3 Zn 0.46639326 0.32742920 0.37420616 1 4 Zn 1.00501176 0.99508559 0.37691787 1 5 Zn 0.50616907 0.99402648 0.37925813 1 6 Zn 0.68633580 0.65443737 0.39173443 2 7 O 0.18458354 0.66146015 0.38867422 2 8 O 0.66387200 0.32778303 0.38699426 2 9 O 0.20847363 0.32799508 0.38509328 2 10 O 0.68683583 0.99918408 0.39117116 2 11 O 0.18487618 0.99500325 0.38898810 2 12 O 0.23557042 0.15173651 0.35228565 1 13 Zn 0.43195659 0.15202518 0.34816659 2 14 O 0.73468849 0.82768573 0.35904277 1 15 Zn 0.92741650 0.82796090 0.35215191 2 16 O 0.23513191 0.82852487 0.35584241 1 17 Zn 0.43057081 0.82902967 0.35272084 2 18 O 0.73668413 0.50171548 0.35232446 1 19 Zn 0.93129999 0.48834920 0.35319395 2 20 O 0.23542798 0.50426748 0.35223392 1 21 Zn 0.43118108 0.50366740 0.34841291 2 22 O 0.73626619 0.15285402 0.35261539 1 23 Zn 0.93063512 0.16777441 0.35320678 2 24 O 0.49237934 0.16144333 0.28301081 1 25 Zn 0.98582557 0.82815955 0.28618724 1 26 Zn 0.48583046 0.82926344 0.28645066 1 27 Zn 0.98503615 0.49506208 0.28611142 1 28 Zn 0.49306826 0.49647817 0.28315780 1 29 Zn 0.98490530 0.16151864 0.28612381 1 30 Zn 0.17898459 0.16136845 0.28716541 2 31 O 0.68124493 0.82883388 0.29115961 2 32 O 0.18047949 0.82824286 0.28883240 2 33 O 0.68582817 0.49477033 0.28805713 2 34 O 0.17864423 0.49540525 0.28706683 2 35 O 0.68542469 0.16303974 0.28832396 2 36 O 0.23547571 0.99431417 0.25243615 1 37 Zn 0.43148426 0.99440283 0.25212608 2 38 O 0.73534012 0.66594344 0.25254445 1 39 Zn 0.92992581 0.66217333 0.25268637 2 40 O 0.23534378 0.66230558 0.25243791 1 41 Zn 0.43127961 0.66477211 0.25194978 2 42 O 0.73651084 0.32821573 0.25181690 1 43 Zn 0.93061780 0.32837225 0.25247775 2 44 O 0.23523879 0.32831473 0.25231957 1 45 Zn 0.43026366 0.32930469 0.25220181 2 46 O 0.73525828 0.99270049 0.25276071 1 47 Zn 0.92996515 0.99441928 0.25256076 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 0.67686789 0.35479524 0.44573177 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 0.9348 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 -92230.8332 -92230.8762 -92230.8846 0.0191 -3.5075 Dipole moment in unit cell = 0.0000 0.0000 0.9314 D Electric field for dipole correction = -0.000000 -0.000000 -0.000449 Ry/Bohr/e siesta: 2 -92230.8353 -92230.8304 -92230.8388 0.0171 -3.5050 Dipole moment in unit cell = 0.0000 0.0000 0.9355 D Electric field for dipole correction = -0.000000 -0.000000 -0.000451 Ry/Bohr/e siesta: 3 -92230.8323 -92230.8503 -92230.8587 0.0080 -3.5060 Dipole moment in unit cell = 0.0000 0.0000 0.9850 D Electric field for dipole correction = -0.000000 -0.000000 -0.000475 Ry/Bohr/e siesta: 4 -92230.8321 -92230.8426 -92230.8510 0.0047 -3.5071 Dipole moment in unit cell = 0.0000 0.0000 0.9810 D Electric field for dipole correction = -0.000000 -0.000000 -0.000473 Ry/Bohr/e siesta: 5 -92230.8321 -92230.8413 -92230.8497 0.0042 -3.5069 Dipole moment in unit cell = 0.0000 0.0000 0.9418 D Electric field for dipole correction = -0.000000 -0.000000 -0.000454 Ry/Bohr/e siesta: 6 -92230.8320 -92230.8343 -92230.8427 0.0016 -3.5058 Dipole moment in unit cell = 0.0000 0.0000 0.9523 D Electric field for dipole correction = -0.000000 -0.000000 -0.000459 Ry/Bohr/e siesta: 7 -92230.8319 -92230.8332 -92230.8417 0.0007 -3.5068 Dipole moment in unit cell = 0.0000 0.0000 0.9450 D Electric field for dipole correction = -0.000000 -0.000000 -0.000455 Ry/Bohr/e siesta: 8 -92230.8319 -92230.8320 -92230.8404 0.0003 -3.5070 Dipole moment in unit cell = 0.0000 0.0000 0.9468 D Electric field for dipole correction = -0.000000 -0.000000 -0.000456 Ry/Bohr/e siesta: E_KS(eV) = -92230.8319 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 2.967559 -4.793450 -0.852422 ---------------------------------------- Max 1.387996 Res 0.350183 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.141079 constrained Stress-tensor-Voigt (kbar): -21.71 -31.51 -13.71 -0.09 -0.72 0.98 (Free)E + p*V (eV/cell) -92188.5037 Target enthalpy (eV/cell) -92230.8403 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 0.478 0.208 1.979 1.982 1.972 1.981 1.971 0.007 0.003 0.002 0.002 0.008 0.233 0.178 0.227 2 11.218 0.463 0.216 1.978 1.980 1.974 1.977 1.972 0.007 0.004 0.002 0.003 0.008 0.237 0.178 0.220 3 11.259 0.494 0.214 1.977 1.983 1.972 1.978 1.970 0.008 0.003 0.002 0.004 0.008 0.235 0.180 0.232 4 11.228 0.487 0.210 1.979 1.973 1.971 1.983 1.970 0.008 0.007 0.003 0.003 0.009 0.237 0.173 0.214 5 11.231 0.479 0.208 1.979 1.982 1.972 1.980 1.971 0.007 0.003 0.002 0.002 0.008 0.233 0.178 0.226 6 11.213 0.464 0.213 1.980 1.979 1.975 1.977 1.972 0.006 0.004 0.002 0.003 0.008 0.233 0.176 0.220 13 11.216 0.349 0.244 1.984 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.244 0.245 0.223 15 11.233 0.399 0.215 1.983 1.975 1.978 1.983 1.973 0.003 0.006 0.007 0.004 0.005 0.237 0.242 0.223 17 11.220 0.378 0.223 1.983 1.974 1.978 1.982 1.973 0.003 0.006 0.007 0.004 0.005 0.241 0.243 0.220 19 11.205 0.387 0.225 1.983 1.974 1.972 1.980 1.975 0.004 0.007 0.008 0.006 0.005 0.219 0.238 0.223 21 11.213 0.348 0.243 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.244 0.245 0.222 23 11.199 0.390 0.218 1.983 1.974 1.974 1.980 1.975 0.004 0.007 0.007 0.006 0.006 0.219 0.237 0.220 25 11.198 0.371 0.226 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.238 0.225 0.225 26 11.211 0.391 0.213 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.236 0.226 0.230 27 11.209 0.394 0.212 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.235 0.226 0.227 28 11.209 0.391 0.213 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.225 0.228 29 11.202 0.377 0.223 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.007 0.238 0.225 0.226 30 11.212 0.395 0.211 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.226 0.228 37 11.207 0.405 0.202 1.983 1.975 1.976 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.229 0.231 0.223 39 11.219 0.417 0.197 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.005 0.227 0.233 0.227 41 11.206 0.404 0.202 1.983 1.975 1.976 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.229 0.231 0.223 43 11.197 0.384 0.214 1.983 1.975 1.975 1.981 1.975 0.003 0.006 0.007 0.005 0.005 0.225 0.231 0.228 45 11.198 0.397 0.205 1.982 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.230 0.222 47 11.220 0.418 0.197 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.232 0.227 49 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 0.234 0.229 0.224 50 11.173 0.339 0.237 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 11.171 0.331 0.241 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.234 0.229 0.224 52 11.172 0.336 0.238 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 53 11.176 0.334 0.241 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.236 0.229 0.224 54 11.172 0.338 0.237 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 61 11.152 0.308 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 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.228 0.230 65 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 0.229 67 11.152 0.308 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.227 0.229 69 11.152 0.308 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 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 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 0.480 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 6.771 1.901 -0.053 1.701 1.826 1.660 -0.085 -0.132 -0.078 0.007 0.006 0.007 0.006 0.005 8 6.779 1.888 -0.048 1.706 1.844 1.652 -0.084 -0.136 -0.077 0.007 0.006 0.007 0.007 0.005 9 6.785 1.853 -0.037 1.757 1.804 1.676 -0.098 -0.112 -0.086 0.006 0.004 0.008 0.005 0.005 10 6.774 1.898 -0.053 1.708 1.867 1.622 -0.086 -0.136 -0.078 0.008 0.006 0.006 0.006 0.005 11 6.783 1.895 -0.051 1.702 1.850 1.658 -0.086 -0.139 -0.079 0.007 0.006 0.007 0.007 0.005 12 6.778 1.889 -0.048 1.707 1.842 1.651 -0.084 -0.136 -0.077 0.007 0.006 0.007 0.007 0.005 14 6.821 1.875 -0.052 1.725 1.736 1.816 -0.095 -0.102 -0.117 0.009 0.007 0.006 0.008 0.006 16 6.811 1.872 -0.051 1.726 1.749 1.788 -0.096 -0.103 -0.110 0.008 0.007 0.005 0.008 0.007 18 6.811 1.872 -0.050 1.735 1.736 1.790 -0.096 -0.101 -0.111 0.008 0.006 0.005 0.008 0.007 20 6.798 1.871 -0.048 1.733 1.749 1.764 -0.095 -0.104 -0.106 0.008 0.006 0.005 0.008 0.007 22 6.822 1.873 -0.052 1.723 1.741 1.814 -0.094 -0.103 -0.116 0.009 0.007 0.006 0.008 0.006 24 6.798 1.872 -0.048 1.732 1.749 1.764 -0.095 -0.103 -0.106 0.008 0.006 0.005 0.008 0.007 31 6.804 1.862 -0.043 1.764 1.737 1.762 -0.103 -0.103 -0.104 0.007 0.006 0.006 0.008 0.006 32 6.781 1.863 -0.040 1.755 1.714 1.760 -0.100 -0.100 -0.102 0.007 0.005 0.006 0.008 0.005 33 6.792 1.862 -0.041 1.760 1.732 1.754 -0.101 -0.103 -0.102 0.007 0.006 0.006 0.008 0.005 34 6.809 1.864 -0.045 1.773 1.725 1.770 -0.106 -0.100 -0.106 0.008 0.006 0.006 0.008 0.006 35 6.805 1.862 -0.044 1.765 1.739 1.762 -0.103 -0.104 -0.104 0.007 0.006 0.006 0.008 0.006 36 6.810 1.864 -0.045 1.772 1.726 1.773 -0.106 -0.100 -0.106 0.008 0.006 0.006 0.008 0.006 38 6.816 1.860 -0.043 1.753 1.755 1.770 -0.100 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 40 6.811 1.860 -0.043 1.755 1.746 1.770 -0.100 -0.103 -0.107 0.008 0.006 0.006 0.008 0.006 42 6.813 1.860 -0.043 1.753 1.752 1.769 -0.100 -0.103 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.815 1.860 -0.043 1.756 1.747 1.773 -0.101 -0.104 -0.107 0.008 0.006 0.006 0.008 0.006 46 6.815 1.859 -0.043 1.749 1.760 1.767 -0.099 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 48 6.810 1.860 -0.043 1.755 1.745 1.769 -0.101 -0.103 -0.107 0.008 0.006 0.006 0.008 0.006 55 6.833 1.858 -0.045 1.769 1.755 1.781 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.831 1.858 -0.045 1.770 1.749 1.784 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 57 6.833 1.858 -0.045 1.769 1.755 1.781 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.835 1.858 -0.046 1.773 1.751 1.784 -0.107 -0.105 -0.109 0.008 0.007 0.006 0.008 0.006 59 6.834 1.858 -0.045 1.769 1.756 1.781 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.830 1.858 -0.045 1.769 1.749 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 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.843 1.860 -0.048 1.768 1.779 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 1.860 -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 6.843 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 72 6.843 1.860 -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 -0.100 -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 2.555 1.691 0.009 0.126 0.395 0.118 0.012 0.019 0.014 0.007 0.047 0.052 0.049 0.016 mulliken: Qtot = 867.000 cgvc: Finished line minimization 23. Mean atomic displacement = 0.0205 * Maximum dynamic memory allocated = 922 MB siesta: ============================== Begin CG move = 65 ============================== outcoor: Atomic coordinates (fractional): 1.00501378 0.66121742 0.37691177 1 1 Zn 0.50652353 0.66244780 0.37759904 1 2 Zn 1.02563053 0.32791962 0.37667446 1 3 Zn 0.46262547 0.32775129 0.37429780 1 4 Zn 1.00510789 0.99504498 0.37690480 1 5 Zn 0.50599382 0.99468659 0.38015615 1 6 Zn 0.68678453 0.65363524 0.39197504 2 7 O 0.18467108 0.66196665 0.38860923 2 8 O 0.66125489 0.32794404 0.38689220 2 9 O 0.20957953 0.32812236 0.38527813 2 10 O 0.68726373 0.99907997 0.39133600 2 11 O 0.18488656 0.99495543 0.38918054 2 12 O 0.23581624 0.15171332 0.35227855 1 13 Zn 0.43207092 0.15122482 0.34811882 2 14 O 0.73475837 0.82756633 0.35908875 1 15 Zn 0.92728959 0.82802586 0.35218664 2 16 O 0.23569214 0.82864634 0.35582074 1 17 Zn 0.43146580 0.82957763 0.35296104 2 18 O 0.73630963 0.50108667 0.35240662 1 19 Zn 0.93151095 0.48837373 0.35330262 2 20 O 0.23540507 0.50458587 0.35231896 1 21 Zn 0.43117196 0.50382119 0.34826658 2 22 O 0.73612056 0.15332747 0.35279309 1 23 Zn 0.93094684 0.16776188 0.35329689 2 24 O 0.49253810 0.16176348 0.28291812 1 25 Zn 0.98560125 0.82826784 0.28615242 1 26 Zn 0.48567707 0.82943675 0.28670149 1 27 Zn 0.98469919 0.49495510 0.28610894 1 28 Zn 0.49303550 0.49667025 0.28298585 1 29 Zn 0.98470574 0.16151303 0.28611912 1 30 Zn 0.17908278 0.16143591 0.28728997 2 31 O 0.68120621 0.82874788 0.29137868 2 32 O 0.18081876 0.82846502 0.28891174 2 33 O 0.68590440 0.49517674 0.28803107 2 34 O 0.17879667 0.49548456 0.28718150 2 35 O 0.68513971 0.16322599 0.28838685 2 36 O 0.23548798 0.99437798 0.25239085 1 37 Zn 0.43133991 0.99437884 0.25198595 2 38 O 0.73536931 0.66642469 0.25268813 1 39 Zn 0.92999347 0.66214101 0.25270717 2 40 O 0.23528668 0.66232246 0.25239761 1 41 Zn 0.43153742 0.66484807 0.25200582 2 42 O 0.73657595 0.32824764 0.25186899 1 43 Zn 0.93033742 0.32827596 0.25248145 2 44 O 0.23476723 0.32840186 0.25224915 1 45 Zn 0.43030802 0.32940491 0.25224372 2 46 O 0.73526337 0.99314925 0.25297818 1 47 Zn 0.92998204 0.99461868 0.25264498 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 0.68351375 0.35920957 0.44511718 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 1.1159 D Electric field for dipole correction = -0.000000 -0.000000 -0.000538 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.8558 -92230.6884 -92230.6968 0.0431 -3.5171 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: 2 -92231.0210 -92230.8123 -92230.8206 0.0582 -3.5532 Dipole moment in unit cell = 0.0000 0.0000 0.7806 D Electric field for dipole correction = -0.000000 -0.000000 -0.000376 Ry/Bohr/e siesta: 3 -92230.8482 -92230.7169 -92230.7256 0.0314 -3.5081 Dipole moment in unit cell = 0.0000 0.0000 0.7348 D Electric field for dipole correction = -0.000000 -0.000000 -0.000354 Ry/Bohr/e siesta: 4 -92230.8476 -92230.7256 -92230.7340 0.0281 -3.5076 Dipole moment in unit cell = 0.0000 0.0000 0.9498 D Electric field for dipole correction = -0.000000 -0.000000 -0.000458 Ry/Bohr/e siesta: 5 -92230.8466 -92230.7906 -92230.7990 0.0126 -3.5178 Dipole moment in unit cell = 0.0000 0.0000 0.9039 D Electric field for dipole correction = -0.000000 -0.000000 -0.000436 Ry/Bohr/e siesta: 6 -92230.8464 -92230.7911 -92230.7995 0.0123 -3.5162 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: 7 -92230.8448 -92230.8280 -92230.8365 0.0070 -3.5134 Dipole moment in unit cell = 0.0000 0.0000 0.8994 D Electric field for dipole correction = -0.000000 -0.000000 -0.000433 Ry/Bohr/e siesta: 8 -92230.8446 -92230.8303 -92230.8387 0.0056 -3.5148 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: 9 -92230.8441 -92230.8404 -92230.8488 0.0008 -3.5133 Dipole moment in unit cell = 0.0000 0.0000 0.8968 D Electric field for dipole correction = -0.000000 -0.000000 -0.000432 Ry/Bohr/e siesta: 10 -92230.8440 -92230.8405 -92230.8489 0.0007 -3.5133 Dipole moment in unit cell = 0.0000 0.0000 0.8928 D Electric field for dipole correction = -0.000000 -0.000000 -0.000430 Ry/Bohr/e siesta: 11 -92230.8440 -92230.8427 -92230.8511 0.0003 -3.5141 Dipole moment in unit cell = 0.0000 0.0000 0.8948 D Electric field for dipole correction = -0.000000 -0.000000 -0.000431 Ry/Bohr/e siesta: E_KS(eV) = -92230.8429 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.424565 -4.982146 -1.037184 ---------------------------------------- Max 1.386641 Res 0.350860 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.302995 constrained Stress-tensor-Voigt (kbar): -21.05 -31.36 -13.48 -0.05 -0.70 0.97 (Free)E + p*V (eV/cell) -92189.1716 Target enthalpy (eV/cell) -92230.8513 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 0.477 0.209 1.979 1.982 1.972 1.981 1.970 0.007 0.003 0.002 0.002 0.008 0.233 0.178 0.227 2 11.219 0.465 0.215 1.978 1.980 1.974 1.977 1.972 0.007 0.004 0.002 0.003 0.008 0.237 0.177 0.220 3 11.260 0.496 0.213 1.977 1.983 1.972 1.978 1.970 0.008 0.003 0.002 0.004 0.008 0.235 0.179 0.233 4 11.224 0.486 0.207 1.980 1.973 1.971 1.984 1.970 0.007 0.007 0.003 0.003 0.009 0.236 0.171 0.216 5 11.230 0.479 0.208 1.979 1.982 1.972 1.980 1.971 0.007 0.003 0.002 0.002 0.008 0.233 0.178 0.226 6 11.212 0.466 0.210 1.980 1.979 1.975 1.977 1.972 0.006 0.004 0.002 0.003 0.008 0.232 0.176 0.219 13 11.217 0.348 0.245 1.984 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.244 0.245 0.223 15 11.233 0.400 0.214 1.983 1.975 1.978 1.983 1.973 0.003 0.006 0.007 0.004 0.005 0.237 0.242 0.223 17 11.221 0.379 0.222 1.983 1.974 1.978 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.241 0.243 0.220 19 11.208 0.387 0.226 1.983 1.974 1.972 1.980 1.976 0.004 0.007 0.008 0.006 0.005 0.220 0.238 0.223 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 0.244 0.245 0.222 23 11.201 0.393 0.217 1.983 1.974 1.974 1.980 1.975 0.004 0.007 0.007 0.006 0.006 0.219 0.237 0.220 25 11.197 0.371 0.226 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.238 0.225 0.225 26 11.212 0.393 0.212 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.236 0.226 0.230 27 11.209 0.396 0.210 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.007 0.005 0.006 0.234 0.226 0.227 28 11.210 0.393 0.212 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.225 0.228 29 11.200 0.374 0.224 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.238 0.225 0.226 30 11.212 0.395 0.211 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.226 0.228 37 11.207 0.405 0.202 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.229 0.231 0.223 39 11.219 0.417 0.197 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.005 0.227 0.233 0.227 41 11.207 0.406 0.201 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.229 0.231 0.223 43 11.196 0.383 0.214 1.983 1.975 1.975 1.981 1.975 0.003 0.006 0.007 0.005 0.005 0.225 0.231 0.227 45 11.199 0.399 0.205 1.982 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.230 0.222 47 11.222 0.421 0.196 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.232 0.227 49 11.172 0.332 0.241 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.234 0.229 0.224 50 11.173 0.339 0.237 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 11.171 0.331 0.241 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.234 0.229 0.224 52 11.172 0.336 0.238 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 53 11.176 0.335 0.240 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.236 0.229 0.225 54 11.172 0.339 0.237 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 61 11.152 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 0.229 63 11.154 0.310 0.251 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.228 0.229 65 11.152 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 0.229 67 11.152 0.308 0.252 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.227 0.229 69 11.152 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 0.229 71 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 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 0.248 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 0.480 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 6.767 1.902 -0.053 1.699 1.821 1.660 -0.085 -0.130 -0.078 0.007 0.006 0.007 0.006 0.005 8 6.780 1.887 -0.048 1.706 1.845 1.653 -0.084 -0.136 -0.077 0.007 0.006 0.007 0.007 0.005 9 6.784 1.853 -0.036 1.756 1.801 1.677 -0.098 -0.111 -0.087 0.006 0.004 0.008 0.005 0.005 10 6.773 1.899 -0.054 1.708 1.868 1.620 -0.086 -0.135 -0.079 0.008 0.006 0.006 0.006 0.005 11 6.782 1.894 -0.050 1.702 1.851 1.658 -0.086 -0.139 -0.079 0.007 0.006 0.007 0.007 0.005 12 6.777 1.890 -0.048 1.708 1.841 1.650 -0.084 -0.135 -0.077 0.007 0.006 0.007 0.007 0.005 14 6.821 1.875 -0.053 1.726 1.733 1.817 -0.095 -0.102 -0.117 0.009 0.007 0.006 0.008 0.006 16 6.811 1.872 -0.050 1.726 1.750 1.787 -0.096 -0.103 -0.109 0.008 0.007 0.005 0.008 0.007 18 6.811 1.873 -0.050 1.736 1.734 1.791 -0.096 -0.100 -0.111 0.008 0.006 0.005 0.008 0.007 20 6.797 1.871 -0.048 1.732 1.749 1.764 -0.095 -0.104 -0.106 0.008 0.006 0.005 0.008 0.007 22 6.824 1.874 -0.053 1.723 1.741 1.816 -0.095 -0.103 -0.116 0.009 0.007 0.006 0.008 0.006 24 6.797 1.872 -0.048 1.732 1.749 1.763 -0.095 -0.103 -0.106 0.008 0.006 0.005 0.008 0.007 31 6.803 1.862 -0.043 1.764 1.736 1.762 -0.103 -0.103 -0.104 0.007 0.006 0.006 0.008 0.005 32 6.781 1.863 -0.041 1.755 1.714 1.761 -0.100 -0.100 -0.102 0.007 0.005 0.006 0.008 0.005 33 6.791 1.862 -0.041 1.759 1.731 1.754 -0.101 -0.102 -0.102 0.007 0.006 0.006 0.007 0.005 34 6.809 1.864 -0.045 1.772 1.725 1.771 -0.106 -0.100 -0.106 0.008 0.006 0.006 0.008 0.006 35 6.804 1.862 -0.043 1.764 1.737 1.762 -0.103 -0.103 -0.104 0.007 0.006 0.006 0.008 0.005 36 6.811 1.864 -0.045 1.772 1.727 1.773 -0.106 -0.101 -0.106 0.008 0.006 0.006 0.008 0.006 38 6.815 1.860 -0.043 1.754 1.754 1.769 -0.100 -0.103 -0.108 0.008 0.006 0.006 0.008 0.006 40 6.811 1.860 -0.043 1.754 1.746 1.771 -0.100 -0.103 -0.107 0.008 0.006 0.006 0.008 0.006 42 6.813 1.860 -0.043 1.753 1.752 1.769 -0.100 -0.103 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.815 1.860 -0.043 1.756 1.747 1.773 -0.101 -0.104 -0.107 0.008 0.006 0.006 0.008 0.006 46 6.815 1.859 -0.043 1.749 1.760 1.768 -0.099 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 48 6.811 1.860 -0.043 1.755 1.746 1.770 -0.100 -0.103 -0.107 0.008 0.006 0.006 0.008 0.006 55 6.833 1.858 -0.045 1.769 1.755 1.781 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.831 1.858 -0.045 1.769 1.749 1.783 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 57 6.833 1.858 -0.045 1.770 1.755 1.781 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.834 1.858 -0.046 1.772 1.750 1.783 -0.107 -0.105 -0.108 0.008 0.007 0.006 0.008 0.006 59 6.835 1.858 -0.045 1.770 1.755 1.782 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.829 1.858 -0.045 1.768 1.748 1.783 -0.105 -0.106 -0.108 0.008 0.006 0.006 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 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.844 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 1.860 -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 6.843 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 72 6.843 1.860 -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 -0.100 -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 2.563 1.694 0.009 0.131 0.395 0.120 0.012 0.018 0.013 0.008 0.047 0.052 0.047 0.018 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 923 MB siesta: ============================== Begin CG move = 66 ============================== outcoor: Atomic coordinates (fractional): 1.00498353 0.66121649 0.37691291 1 1 Zn 0.50651534 0.66249317 0.37759326 1 2 Zn 1.02565213 0.32791957 0.37667161 1 3 Zn 0.46312116 0.32770892 0.37428574 1 4 Zn 1.00509524 0.99505032 0.37690652 1 5 Zn 0.50601688 0.99459974 0.38003800 1 6 Zn 0.68672549 0.65374077 0.39194338 2 7 O 0.18465957 0.66190002 0.38861778 2 8 O 0.66159920 0.32792286 0.38690563 2 9 O 0.20943404 0.32810562 0.38525381 2 10 O 0.68720744 0.99909367 0.39131432 2 11 O 0.18488519 0.99496172 0.38915522 2 12 O 0.23578390 0.15171637 0.35227949 1 13 Zn 0.43205588 0.15133012 0.34812511 2 14 O 0.73474918 0.82758204 0.35908270 1 15 Zn 0.92730628 0.82801731 0.35218207 2 16 O 0.23561843 0.82863036 0.35582359 1 17 Zn 0.43134805 0.82950554 0.35292944 2 18 O 0.73635890 0.50116940 0.35239581 1 19 Zn 0.93148319 0.48837050 0.35328833 2 20 O 0.23540808 0.50454398 0.35230777 1 21 Zn 0.43117315 0.50380096 0.34828583 2 22 O 0.73613972 0.15326518 0.35276971 1 23 Zn 0.93090583 0.16776353 0.35328503 2 24 O 0.49251721 0.16172136 0.28293031 1 25 Zn 0.98563077 0.82825359 0.28615700 1 26 Zn 0.48569725 0.82941395 0.28666849 1 27 Zn 0.98474352 0.49496918 0.28610927 1 28 Zn 0.49303981 0.49664498 0.28300848 1 29 Zn 0.98473200 0.16151377 0.28611974 1 30 Zn 0.17906986 0.16142704 0.28727358 2 31 O 0.68121131 0.82875919 0.29134986 2 32 O 0.18077413 0.82843579 0.28890130 2 33 O 0.68589437 0.49512327 0.28803450 2 34 O 0.17877662 0.49547413 0.28716641 2 35 O 0.68517720 0.16320149 0.28837857 2 36 O 0.23548636 0.99436958 0.25239681 1 37 Zn 0.43135890 0.99438200 0.25200439 2 38 O 0.73536547 0.66636138 0.25266922 1 39 Zn 0.92998457 0.66214527 0.25270443 2 40 O 0.23529419 0.66232024 0.25240292 1 41 Zn 0.43150350 0.66483807 0.25199845 2 42 O 0.73656738 0.32824345 0.25186214 1 43 Zn 0.93037431 0.32828863 0.25248096 2 44 O 0.23482927 0.32839039 0.25225841 1 45 Zn 0.43030219 0.32939173 0.25223821 2 46 O 0.73526270 0.99309021 0.25294957 1 47 Zn 0.92997982 0.99459244 0.25263390 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 0.68263941 0.35862882 0.44519804 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 0.8944 D Electric field for dipole correction = -0.000000 -0.000000 -0.000431 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.8446 -92230.8616 -92230.8700 0.0055 -3.5129 Dipole moment in unit cell = 0.0000 0.0000 0.9290 D Electric field for dipole correction = -0.000000 -0.000000 -0.000448 Ry/Bohr/e siesta: 2 -92230.8449 -92230.8440 -92230.8524 0.0075 -3.5137 Dipole moment in unit cell = 0.0000 0.0000 0.9100 D Electric field for dipole correction = -0.000000 -0.000000 -0.000439 Ry/Bohr/e siesta: 3 -92230.8445 -92230.8532 -92230.8616 0.0016 -3.5132 Dipole moment in unit cell = 0.0000 0.0000 0.8899 D Electric field for dipole correction = -0.000000 -0.000000 -0.000429 Ry/Bohr/e siesta: 4 -92230.8445 -92230.8496 -92230.8580 0.0013 -3.5124 Dipole moment in unit cell = 0.0000 0.0000 0.8890 D Electric field for dipole correction = -0.000000 -0.000000 -0.000428 Ry/Bohr/e siesta: 5 -92230.8445 -92230.8491 -92230.8575 0.0011 -3.5124 Dipole moment in unit cell = 0.0000 0.0000 0.9000 D Electric field for dipole correction = -0.000000 -0.000000 -0.000434 Ry/Bohr/e siesta: 6 -92230.8445 -92230.8460 -92230.8544 0.0008 -3.5127 Dipole moment in unit cell = 0.0000 0.0000 0.8958 D Electric field for dipole correction = -0.000000 -0.000000 -0.000432 Ry/Bohr/e siesta: 7 -92230.8444 -92230.8448 -92230.8532 0.0002 -3.5128 Dipole moment in unit cell = 0.0000 0.0000 0.8992 D Electric field for dipole correction = -0.000000 -0.000000 -0.000433 Ry/Bohr/e siesta: E_KS(eV) = -92230.8446 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.412204 -4.963072 -0.986363 ---------------------------------------- Max 1.386802 Res 0.350585 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.286803 constrained Stress-tensor-Voigt (kbar): -21.12 -31.39 -13.52 -0.06 -0.71 0.97 (Free)E + p*V (eV/cell) -92189.0897 Target enthalpy (eV/cell) -92230.8531 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 0.477 0.209 1.979 1.982 1.972 1.981 1.971 0.007 0.003 0.002 0.002 0.008 0.233 0.178 0.227 2 11.219 0.465 0.215 1.978 1.980 1.974 1.977 1.972 0.007 0.004 0.002 0.003 0.008 0.237 0.177 0.220 3 11.260 0.495 0.213 1.977 1.983 1.972 1.978 1.970 0.008 0.003 0.002 0.004 0.008 0.235 0.179 0.233 4 11.224 0.486 0.207 1.980 1.973 1.971 1.984 1.970 0.007 0.007 0.003 0.003 0.009 0.236 0.171 0.216 5 11.230 0.479 0.208 1.979 1.982 1.972 1.980 1.971 0.007 0.003 0.002 0.002 0.008 0.233 0.178 0.226 6 11.212 0.466 0.211 1.980 1.979 1.975 1.977 1.972 0.006 0.004 0.002 0.003 0.008 0.232 0.176 0.220 13 11.217 0.348 0.244 1.984 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.244 0.245 0.223 15 11.233 0.400 0.215 1.983 1.975 1.978 1.983 1.973 0.003 0.006 0.007 0.004 0.005 0.237 0.242 0.223 17 11.221 0.379 0.223 1.983 1.974 1.978 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.241 0.243 0.220 19 11.207 0.387 0.226 1.983 1.974 1.972 1.980 1.976 0.004 0.007 0.008 0.006 0.005 0.220 0.238 0.223 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 0.244 0.245 0.222 23 11.201 0.393 0.217 1.983 1.974 1.974 1.980 1.975 0.004 0.007 0.007 0.006 0.006 0.219 0.237 0.220 25 11.197 0.371 0.226 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.238 0.225 0.225 26 11.212 0.393 0.212 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.236 0.226 0.230 27 11.209 0.396 0.211 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.007 0.005 0.006 0.234 0.226 0.227 28 11.210 0.393 0.212 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.225 0.228 29 11.200 0.375 0.224 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.238 0.225 0.226 30 11.213 0.395 0.211 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.226 0.228 37 11.207 0.405 0.202 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.229 0.231 0.223 39 11.219 0.417 0.197 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.005 0.227 0.233 0.227 41 11.207 0.406 0.201 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.229 0.231 0.223 43 11.196 0.383 0.214 1.983 1.975 1.975 1.981 1.975 0.003 0.006 0.007 0.005 0.005 0.225 0.231 0.228 45 11.199 0.399 0.205 1.982 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.230 0.222 47 11.221 0.420 0.196 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.232 0.227 49 11.172 0.332 0.241 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.234 0.229 0.224 50 11.173 0.339 0.237 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 11.171 0.331 0.241 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.234 0.229 0.224 52 11.172 0.336 0.238 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 53 11.176 0.334 0.240 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.236 0.229 0.224 54 11.172 0.339 0.237 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 61 11.152 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 0.229 63 11.154 0.310 0.251 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.228 0.229 65 11.152 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 0.229 67 11.152 0.308 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.227 0.229 69 11.152 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 0.229 71 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 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 0.480 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 6.768 1.902 -0.053 1.699 1.822 1.660 -0.085 -0.130 -0.079 0.007 0.006 0.007 0.006 0.005 8 6.780 1.887 -0.048 1.706 1.845 1.653 -0.084 -0.136 -0.077 0.007 0.006 0.007 0.007 0.005 9 6.784 1.853 -0.036 1.756 1.802 1.677 -0.098 -0.111 -0.087 0.006 0.004 0.008 0.005 0.005 10 6.773 1.899 -0.054 1.708 1.868 1.621 -0.086 -0.135 -0.079 0.008 0.006 0.006 0.006 0.005 11 6.782 1.894 -0.050 1.702 1.851 1.658 -0.086 -0.139 -0.079 0.007 0.006 0.007 0.007 0.005 12 6.777 1.890 -0.048 1.708 1.841 1.650 -0.084 -0.135 -0.077 0.007 0.006 0.007 0.007 0.005 14 6.821 1.875 -0.052 1.726 1.734 1.817 -0.095 -0.102 -0.117 0.009 0.007 0.006 0.008 0.006 16 6.811 1.872 -0.050 1.726 1.750 1.787 -0.096 -0.103 -0.110 0.008 0.007 0.005 0.008 0.007 18 6.811 1.872 -0.050 1.735 1.734 1.791 -0.096 -0.100 -0.111 0.008 0.006 0.005 0.008 0.007 20 6.797 1.871 -0.048 1.732 1.749 1.764 -0.095 -0.104 -0.106 0.008 0.006 0.005 0.008 0.007 22 6.824 1.873 -0.052 1.723 1.741 1.816 -0.095 -0.103 -0.116 0.009 0.007 0.006 0.008 0.006 24 6.797 1.872 -0.048 1.732 1.749 1.764 -0.095 -0.103 -0.106 0.008 0.006 0.005 0.008 0.007 31 6.803 1.862 -0.043 1.764 1.736 1.762 -0.103 -0.103 -0.104 0.007 0.006 0.006 0.008 0.005 32 6.781 1.863 -0.041 1.755 1.714 1.761 -0.100 -0.100 -0.102 0.007 0.005 0.006 0.008 0.005 33 6.791 1.862 -0.041 1.759 1.731 1.754 -0.101 -0.102 -0.102 0.007 0.006 0.006 0.007 0.005 34 6.809 1.864 -0.045 1.772 1.725 1.771 -0.106 -0.100 -0.106 0.008 0.006 0.006 0.008 0.006 35 6.804 1.862 -0.043 1.764 1.737 1.762 -0.103 -0.103 -0.104 0.007 0.006 0.006 0.008 0.006 36 6.811 1.864 -0.045 1.772 1.727 1.773 -0.106 -0.101 -0.106 0.008 0.006 0.006 0.008 0.006 38 6.815 1.860 -0.043 1.754 1.754 1.769 -0.100 -0.103 -0.108 0.008 0.006 0.006 0.008 0.006 40 6.811 1.860 -0.043 1.755 1.746 1.771 -0.100 -0.103 -0.107 0.008 0.006 0.006 0.008 0.006 42 6.813 1.860 -0.043 1.753 1.752 1.769 -0.100 -0.103 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.815 1.860 -0.043 1.756 1.747 1.773 -0.101 -0.104 -0.107 0.008 0.006 0.006 0.008 0.006 46 6.815 1.859 -0.043 1.749 1.760 1.768 -0.099 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 48 6.811 1.860 -0.043 1.755 1.746 1.770 -0.100 -0.103 -0.107 0.008 0.006 0.006 0.008 0.006 55 6.833 1.858 -0.045 1.769 1.755 1.781 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.831 1.858 -0.045 1.769 1.749 1.783 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 57 6.833 1.858 -0.045 1.770 1.755 1.781 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.834 1.858 -0.046 1.773 1.750 1.783 -0.107 -0.105 -0.108 0.008 0.007 0.006 0.008 0.006 59 6.835 1.858 -0.045 1.770 1.755 1.782 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.829 1.858 -0.045 1.768 1.748 1.783 -0.105 -0.106 -0.108 0.008 0.006 0.006 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 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.844 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 1.860 -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 6.843 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 72 6.843 1.860 -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 -0.100 -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 2.561 1.693 0.009 0.130 0.395 0.119 0.012 0.018 0.013 0.008 0.047 0.052 0.047 0.018 mulliken: Qtot = 867.000 cgvc: Finished line minimization 24. Mean atomic displacement = 0.0178 * Maximum dynamic memory allocated = 923 MB siesta: ============================== Begin CG move = 67 ============================== outcoor: Atomic coordinates (fractional): 1.00508014 0.66120110 0.37694676 1 1 Zn 0.50640021 0.66259302 0.37745727 1 2 Zn 1.02578173 0.32789850 0.37683174 1 3 Zn 0.46315544 0.32765479 0.37449257 1 4 Zn 1.00516650 0.99512214 0.37698455 1 5 Zn 0.50532878 0.99462488 0.38050357 1 6 Zn 0.68634946 0.65308385 0.39193938 2 7 O 0.18470318 0.66226882 0.38867063 2 8 O 0.65920566 0.32807361 0.38699831 2 9 O 0.21024126 0.32823763 0.38526912 2 10 O 0.68701723 0.99859428 0.39135753 2 11 O 0.18460375 0.99483466 0.38923712 2 12 O 0.23573659 0.15128800 0.35216634 1 13 Zn 0.43187071 0.15032763 0.34843056 2 14 O 0.73476221 0.82741514 0.35922513 1 15 Zn 0.92708839 0.82812878 0.35233101 2 16 O 0.23577082 0.82849150 0.35569245 1 17 Zn 0.43186956 0.82976218 0.35317709 2 18 O 0.73571046 0.50019274 0.35237781 1 19 Zn 0.93091360 0.48880601 0.35334096 2 20 O 0.23526302 0.50479268 0.35212035 1 21 Zn 0.43091278 0.50450293 0.34798773 2 22 O 0.73535231 0.15399047 0.35300292 1 23 Zn 0.93085409 0.16724986 0.35325394 2 24 O 0.49290286 0.16093967 0.28317796 1 25 Zn 0.98562520 0.82841892 0.28633455 1 26 Zn 0.48543966 0.82903424 0.28662769 1 27 Zn 0.98476733 0.49457641 0.28610386 1 28 Zn 0.49312323 0.49658101 0.28294422 1 29 Zn 0.98509358 0.16185829 0.28618251 1 30 Zn 0.17888729 0.16141173 0.28723041 2 31 O 0.68139962 0.82872078 0.29113208 2 32 O 0.18163186 0.82869920 0.28901732 2 33 O 0.68568349 0.49579815 0.28781927 2 34 O 0.17887349 0.49558120 0.28719247 2 35 O 0.68511687 0.16266174 0.28823031 2 36 O 0.23512698 0.99411705 0.25232738 1 37 Zn 0.43088133 0.99415266 0.25196616 2 38 O 0.73540807 0.66723632 0.25261477 1 39 Zn 0.92970269 0.66175468 0.25256848 2 40 O 0.23533845 0.66256076 0.25231714 1 41 Zn 0.43127070 0.66391589 0.25224798 2 42 O 0.73676651 0.32868090 0.25195347 1 43 Zn 0.93055354 0.32822638 0.25238470 2 44 O 0.23487780 0.32833177 0.25229356 1 45 Zn 0.43074433 0.32925664 0.25212255 2 46 O 0.73522983 0.99297058 0.25297232 1 47 Zn 0.92950936 0.99512834 0.25263667 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 0.68818459 0.36284363 0.44443880 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 0.9518 D Electric field for dipole correction = -0.000000 -0.000000 -0.000459 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.8759 -92230.7951 -92230.8035 0.0433 -3.5253 Dipole moment in unit cell = -0.0000 -0.0000 -0.1292 D Electric field for dipole correction = 0.000000 0.000000 0.000062 Ry/Bohr/e siesta: 2 -92230.9682 -92230.8314 -92230.8397 0.0614 -3.5019 Dipole moment in unit cell = 0.0000 0.0000 0.6848 D Electric field for dipole correction = -0.000000 -0.000000 -0.000330 Ry/Bohr/e siesta: 3 -92230.8642 -92230.8143 -92230.8229 0.0199 -3.5106 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: 4 -92230.8636 -92230.8189 -92230.8273 0.0163 -3.5099 Dipole moment in unit cell = 0.0000 0.0000 0.9700 D Electric field for dipole correction = -0.000000 -0.000000 -0.000468 Ry/Bohr/e siesta: 5 -92230.8637 -92230.8338 -92230.8423 0.0115 -3.5149 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: 6 -92230.8621 -92230.8374 -92230.8458 0.0084 -3.5161 Dipole moment in unit cell = 0.0000 0.0000 0.8883 D Electric field for dipole correction = -0.000000 -0.000000 -0.000428 Ry/Bohr/e siesta: 7 -92230.8618 -92230.8519 -92230.8603 0.0062 -3.5161 Dipole moment in unit cell = 0.0000 0.0000 0.8338 D Electric field for dipole correction = -0.000000 -0.000000 -0.000402 Ry/Bohr/e siesta: 8 -92230.8613 -92230.8558 -92230.8642 0.0026 -3.5139 Dipole moment in unit cell = 0.0000 0.0000 0.8836 D Electric field for dipole correction = -0.000000 -0.000000 -0.000426 Ry/Bohr/e siesta: 9 -92230.8609 -92230.8575 -92230.8659 0.0009 -3.5153 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: 10 -92230.8609 -92230.8588 -92230.8672 0.0005 -3.5162 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: E_KS(eV) = -92230.8591 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.615864 -4.881980 -1.327526 ---------------------------------------- Max 1.386801 Res 0.350220 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.156032 constrained Stress-tensor-Voigt (kbar): -21.09 -31.10 -13.49 -0.03 -0.73 0.93 (Free)E + p*V (eV/cell) -92189.3302 Target enthalpy (eV/cell) -92230.8675 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 0.477 0.209 1.979 1.982 1.972 1.980 1.970 0.007 0.003 0.002 0.002 0.008 0.233 0.178 0.227 2 11.218 0.462 0.216 1.978 1.979 1.974 1.976 1.972 0.007 0.004 0.002 0.003 0.008 0.237 0.178 0.220 3 11.268 0.504 0.211 1.977 1.983 1.972 1.978 1.971 0.008 0.003 0.002 0.004 0.008 0.235 0.179 0.234 4 11.221 0.487 0.204 1.980 1.974 1.972 1.984 1.971 0.007 0.006 0.003 0.003 0.009 0.236 0.169 0.216 5 11.229 0.477 0.209 1.979 1.982 1.972 1.980 1.971 0.007 0.003 0.002 0.002 0.008 0.233 0.178 0.226 6 11.209 0.463 0.211 1.980 1.979 1.975 1.978 1.972 0.006 0.004 0.002 0.003 0.008 0.232 0.176 0.220 13 11.218 0.350 0.244 1.984 1.973 1.977 1.983 1.974 0.002 0.006 0.007 0.003 0.005 0.244 0.245 0.223 15 11.233 0.402 0.214 1.983 1.975 1.978 1.983 1.973 0.003 0.006 0.007 0.004 0.005 0.236 0.241 0.223 17 11.221 0.378 0.223 1.983 1.974 1.978 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.242 0.243 0.221 19 11.209 0.387 0.228 1.983 1.974 1.972 1.979 1.976 0.004 0.007 0.008 0.006 0.005 0.219 0.239 0.223 21 11.215 0.347 0.245 1.984 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.244 0.245 0.223 23 11.204 0.399 0.214 1.983 1.974 1.975 1.980 1.975 0.004 0.007 0.008 0.006 0.006 0.219 0.237 0.219 25 11.199 0.375 0.224 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.225 0.225 26 11.218 0.402 0.208 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.226 0.229 27 11.211 0.399 0.209 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.007 0.004 0.006 0.234 0.226 0.227 28 11.212 0.395 0.211 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.225 0.228 29 11.196 0.368 0.227 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.238 0.225 0.226 30 11.211 0.393 0.212 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.226 0.228 37 11.205 0.403 0.203 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.228 0.231 0.223 39 11.216 0.412 0.200 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.005 0.227 0.233 0.227 41 11.206 0.405 0.202 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.228 0.231 0.223 43 11.197 0.385 0.213 1.983 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.225 0.231 0.227 45 11.200 0.400 0.204 1.982 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.230 0.222 47 11.218 0.415 0.198 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.232 0.227 49 11.172 0.332 0.241 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.234 0.229 0.224 50 11.172 0.338 0.237 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 11.173 0.334 0.240 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.234 0.229 0.224 52 11.171 0.335 0.239 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.228 0.224 53 11.175 0.333 0.241 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.236 0.229 0.224 54 11.173 0.339 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 0.224 61 11.152 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 0.229 63 11.154 0.309 0.251 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.228 0.229 65 11.152 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 0.229 67 11.152 0.308 0.252 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.227 0.229 69 11.152 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 0.229 71 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.226 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 0.248 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 0.480 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 6.766 1.902 -0.053 1.698 1.819 1.661 -0.085 -0.129 -0.078 0.007 0.006 0.007 0.006 0.005 8 6.779 1.888 -0.048 1.707 1.844 1.652 -0.084 -0.136 -0.077 0.007 0.006 0.007 0.007 0.005 9 6.792 1.854 -0.038 1.761 1.806 1.681 -0.100 -0.113 -0.087 0.006 0.004 0.008 0.005 0.005 10 6.770 1.899 -0.054 1.708 1.867 1.617 -0.086 -0.135 -0.078 0.008 0.005 0.006 0.006 0.005 11 6.782 1.893 -0.050 1.699 1.852 1.660 -0.085 -0.139 -0.080 0.007 0.006 0.006 0.007 0.005 12 6.776 1.890 -0.048 1.709 1.839 1.650 -0.084 -0.135 -0.076 0.007 0.006 0.007 0.007 0.005 14 6.821 1.875 -0.053 1.727 1.733 1.816 -0.096 -0.102 -0.117 0.009 0.007 0.006 0.008 0.006 16 6.811 1.872 -0.051 1.728 1.750 1.786 -0.097 -0.103 -0.109 0.008 0.007 0.005 0.008 0.007 18 6.811 1.872 -0.050 1.735 1.734 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 1.731 1.748 1.761 -0.095 -0.103 -0.105 0.007 0.006 0.005 0.008 0.007 22 6.823 1.873 -0.052 1.724 1.741 1.815 -0.095 -0.103 -0.116 0.009 0.007 0.006 0.008 0.006 24 6.795 1.872 -0.048 1.731 1.748 1.762 -0.095 -0.103 -0.106 0.007 0.006 0.005 0.008 0.007 31 6.804 1.862 -0.044 1.765 1.737 1.762 -0.104 -0.103 -0.104 0.007 0.006 0.006 0.008 0.006 32 6.782 1.864 -0.041 1.755 1.715 1.761 -0.100 -0.100 -0.102 0.007 0.005 0.006 0.008 0.005 33 6.791 1.862 -0.041 1.760 1.730 1.755 -0.101 -0.102 -0.103 0.007 0.006 0.006 0.008 0.005 34 6.809 1.864 -0.045 1.772 1.725 1.771 -0.106 -0.100 -0.106 0.008 0.006 0.006 0.008 0.006 35 6.804 1.862 -0.044 1.765 1.737 1.762 -0.103 -0.103 -0.104 0.007 0.006 0.006 0.008 0.006 36 6.811 1.864 -0.045 1.772 1.727 1.772 -0.106 -0.101 -0.106 0.008 0.006 0.006 0.008 0.006 38 6.814 1.860 -0.043 1.754 1.753 1.769 -0.100 -0.103 -0.108 0.008 0.006 0.006 0.008 0.006 40 6.810 1.860 -0.043 1.755 1.745 1.770 -0.100 -0.103 -0.106 0.008 0.006 0.006 0.008 0.006 42 6.814 1.860 -0.043 1.753 1.753 1.770 -0.100 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.816 1.860 -0.043 1.758 1.747 1.774 -0.101 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 46 6.813 1.859 -0.043 1.749 1.758 1.767 -0.099 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 48 6.810 1.860 -0.043 1.755 1.746 1.769 -0.101 -0.103 -0.106 0.008 0.006 0.006 0.008 0.006 55 6.834 1.858 -0.045 1.770 1.755 1.781 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.831 1.858 -0.045 1.769 1.750 1.783 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 57 6.834 1.858 -0.045 1.770 1.754 1.781 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.834 1.858 -0.046 1.772 1.751 1.783 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 59 6.834 1.858 -0.045 1.770 1.755 1.782 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.829 1.858 -0.045 1.768 1.749 1.782 -0.105 -0.106 -0.108 0.008 0.006 0.006 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 6.843 1.860 -0.048 1.768 1.779 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 1.860 -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 6.843 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 72 6.843 1.860 -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 -0.100 -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 2.561 1.690 0.009 0.134 0.390 0.122 0.012 0.016 0.013 0.009 0.047 0.052 0.046 0.019 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 926 MB siesta: ============================== Begin CG move = 68 ============================== outcoor: Atomic coordinates (fractional): 1.00523473 0.66117649 0.37700091 1 1 Zn 0.50621601 0.66275279 0.37723968 1 2 Zn 1.02598909 0.32786479 0.37708796 1 3 Zn 0.46321028 0.32756818 0.37482350 1 4 Zn 1.00528050 0.99523705 0.37710941 1 5 Zn 0.50422783 0.99466510 0.38124848 1 6 Zn 0.68574781 0.65203278 0.39193297 2 7 O 0.18477296 0.66285891 0.38875519 2 8 O 0.65537599 0.32831482 0.38714661 2 9 O 0.21153282 0.32844884 0.38529362 2 10 O 0.68671291 0.99779527 0.39142668 2 11 O 0.18415344 0.99463137 0.38936817 2 12 O 0.23566091 0.15060262 0.35198530 1 13 Zn 0.43157443 0.14872366 0.34891928 2 14 O 0.73478305 0.82714810 0.35945303 1 15 Zn 0.92673976 0.82830714 0.35256930 2 16 O 0.23601464 0.82826933 0.35548261 1 17 Zn 0.43270398 0.83017282 0.35357332 2 18 O 0.73467296 0.49863008 0.35234901 1 19 Zn 0.93000224 0.48950283 0.35342518 2 20 O 0.23503093 0.50519060 0.35182049 1 21 Zn 0.43049618 0.50562607 0.34751077 2 22 O 0.73409245 0.15515095 0.35337605 1 23 Zn 0.93077130 0.16642798 0.35320419 2 24 O 0.49351990 0.15968895 0.28357421 1 25 Zn 0.98561629 0.82868345 0.28661862 1 26 Zn 0.48502751 0.82842670 0.28656240 1 27 Zn 0.98480543 0.49394799 0.28609520 1 28 Zn 0.49325670 0.49647864 0.28284142 1 29 Zn 0.98567212 0.16240954 0.28628295 1 30 Zn 0.17859516 0.16138723 0.28716133 2 31 O 0.68170091 0.82865931 0.29078364 2 32 O 0.18300423 0.82912065 0.28920293 2 33 O 0.68534610 0.49687795 0.28747490 2 34 O 0.17902848 0.49575250 0.28723415 2 35 O 0.68502034 0.16179814 0.28799309 2 36 O 0.23455198 0.99371300 0.25221631 1 37 Zn 0.43011720 0.99378573 0.25190499 2 38 O 0.73547623 0.66863621 0.25252763 1 39 Zn 0.92925167 0.66112974 0.25235096 2 40 O 0.23540926 0.66294560 0.25217991 1 41 Zn 0.43089822 0.66244039 0.25264723 2 42 O 0.73708511 0.32938083 0.25209959 1 43 Zn 0.93084032 0.32812678 0.25223067 2 44 O 0.23495545 0.32823797 0.25234979 1 45 Zn 0.43145176 0.32904050 0.25193750 2 46 O 0.73517723 0.99277917 0.25300871 1 47 Zn 0.92875661 0.99598578 0.25264110 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 0.69705689 0.36958734 0.44322401 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 1.0890 D Electric field for dipole correction = -0.000000 -0.000000 -0.000525 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.8640 -92230.6903 -92230.6987 0.0675 -3.5445 Dipole moment in unit cell = -0.0000 -0.0000 -1.9134 D Electric field for dipole correction = 0.000000 0.000000 0.000922 Ry/Bohr/e siesta: 2 -92231.3358 -92230.7134 -92230.7216 0.0970 -3.6334 Dipole moment in unit cell = 0.0000 0.0000 0.5584 D Electric field for dipole correction = -0.000000 -0.000000 -0.000269 Ry/Bohr/e siesta: 3 -92230.8350 -92230.7193 -92230.7280 0.0364 -3.5165 Dipole moment in unit cell = 0.0000 0.0000 0.5757 D Electric field for dipole correction = -0.000000 -0.000000 -0.000277 Ry/Bohr/e siesta: 4 -92230.8337 -92230.7213 -92230.7297 0.0350 -3.5165 Dipole moment in unit cell = 0.0000 0.0000 0.9508 D Electric field for dipole correction = -0.000000 -0.000000 -0.000458 Ry/Bohr/e siesta: 5 -92230.8277 -92230.7613 -92230.7697 0.0116 -3.5174 Dipole moment in unit cell = 0.0000 0.0000 1.0236 D Electric field for dipole correction = -0.000000 -0.000000 -0.000493 Ry/Bohr/e siesta: 6 -92230.8255 -92230.7679 -92230.7763 0.0104 -3.5214 Dipole moment in unit cell = 0.0000 0.0000 0.8680 D Electric field for dipole correction = -0.000000 -0.000000 -0.000418 Ry/Bohr/e siesta: 7 -92230.8247 -92230.8010 -92230.8093 0.0082 -3.5188 Dipole moment in unit cell = 0.0000 0.0000 0.8808 D Electric field for dipole correction = -0.000000 -0.000000 -0.000425 Ry/Bohr/e siesta: 8 -92230.8245 -92230.8024 -92230.8107 0.0084 -3.5190 Dipole moment in unit cell = 0.0000 0.0000 0.8823 D Electric field for dipole correction = -0.000000 -0.000000 -0.000425 Ry/Bohr/e siesta: 9 -92230.8229 -92230.8153 -92230.8236 0.0014 -3.5196 Dipole moment in unit cell = 0.0000 0.0000 0.8629 D Electric field for dipole correction = -0.000000 -0.000000 -0.000416 Ry/Bohr/e siesta: 10 -92230.8228 -92230.8170 -92230.8254 0.0011 -3.5197 Dipole moment in unit cell = 0.0000 0.0000 0.8754 D Electric field for dipole correction = -0.000000 -0.000000 -0.000422 Ry/Bohr/e siesta: 11 -92230.8227 -92230.8189 -92230.8273 0.0006 -3.5210 Dipole moment in unit cell = 0.0000 0.0000 0.8723 D Electric field for dipole correction = -0.000000 -0.000000 -0.000420 Ry/Bohr/e siesta: 12 -92230.8227 -92230.8199 -92230.8283 0.0004 -3.5204 Dipole moment in unit cell = 0.0000 0.0000 0.8735 D Electric field for dipole correction = -0.000000 -0.000000 -0.000421 Ry/Bohr/e siesta: E_KS(eV) = -92230.8205 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.067190 -4.726907 -1.500103 ---------------------------------------- Max 1.386927 Res 0.360714 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.394003 constrained Stress-tensor-Voigt (kbar): -20.97 -30.68 -13.33 0.01 -0.79 0.81 (Free)E + p*V (eV/cell) -92189.7329 Target enthalpy (eV/cell) -92230.8289 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 0.478 0.209 1.979 1.982 1.972 1.980 1.970 0.007 0.003 0.002 0.002 0.008 0.233 0.178 0.227 2 11.215 0.458 0.218 1.978 1.979 1.974 1.976 1.972 0.006 0.004 0.002 0.003 0.008 0.238 0.178 0.220 3 11.281 0.518 0.207 1.977 1.983 1.973 1.978 1.971 0.008 0.003 0.002 0.004 0.008 0.234 0.179 0.235 4 11.216 0.487 0.199 1.980 1.975 1.972 1.984 1.972 0.007 0.006 0.003 0.003 0.009 0.236 0.166 0.217 5 11.227 0.475 0.210 1.979 1.982 1.972 1.980 1.970 0.007 0.003 0.002 0.002 0.008 0.233 0.179 0.226 6 11.203 0.459 0.211 1.980 1.978 1.976 1.978 1.972 0.006 0.004 0.002 0.003 0.008 0.232 0.175 0.220 13 11.220 0.352 0.243 1.984 1.973 1.977 1.982 1.974 0.002 0.006 0.007 0.004 0.005 0.245 0.244 0.224 15 11.232 0.404 0.212 1.983 1.975 1.978 1.983 1.973 0.003 0.006 0.007 0.004 0.006 0.236 0.240 0.222 17 11.221 0.377 0.224 1.983 1.974 1.977 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.242 0.243 0.221 19 11.213 0.386 0.231 1.983 1.975 1.971 1.979 1.976 0.004 0.007 0.008 0.006 0.006 0.219 0.240 0.224 21 11.216 0.347 0.244 1.984 1.973 1.976 1.982 1.973 0.002 0.007 0.007 0.003 0.005 0.244 0.245 0.224 23 11.211 0.409 0.209 1.983 1.974 1.975 1.981 1.975 0.004 0.007 0.008 0.006 0.006 0.219 0.237 0.219 25 11.203 0.382 0.220 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.225 0.225 26 11.227 0.417 0.201 1.982 1.975 1.977 1.981 1.976 0.004 0.005 0.006 0.005 0.006 0.237 0.226 0.228 27 11.213 0.404 0.207 1.982 1.974 1.977 1.981 1.975 0.004 0.006 0.007 0.004 0.006 0.234 0.226 0.227 28 11.214 0.399 0.210 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.225 0.228 29 11.190 0.358 0.232 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.238 0.226 0.226 30 11.210 0.391 0.213 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.226 0.228 37 11.203 0.399 0.205 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.228 0.231 0.224 39 11.211 0.403 0.204 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.005 0.227 0.233 0.228 41 11.205 0.403 0.203 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.228 0.231 0.224 43 11.197 0.387 0.211 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 45 11.201 0.403 0.203 1.982 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.226 0.230 0.223 47 11.213 0.406 0.202 1.983 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.227 0.232 0.228 49 11.172 0.333 0.240 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.234 0.229 0.224 50 11.172 0.337 0.237 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.233 0.228 0.224 51 11.175 0.337 0.238 1.980 1.975 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.224 52 11.170 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 0.228 0.224 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 0.229 0.224 54 11.173 0.340 0.236 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.233 0.228 0.224 61 11.152 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 0.229 63 11.154 0.309 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.228 0.230 65 11.152 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 0.229 67 11.151 0.307 0.252 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.227 0.229 69 11.152 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 0.229 71 11.152 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 0.226 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 11.192 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 0.244 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 11.210 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 6.763 1.901 -0.052 1.695 1.815 1.664 -0.084 -0.126 -0.078 0.007 0.005 0.006 0.006 0.005 8 6.777 1.889 -0.048 1.707 1.841 1.651 -0.084 -0.135 -0.076 0.007 0.006 0.007 0.007 0.005 9 6.798 1.855 -0.040 1.766 1.805 1.687 -0.102 -0.114 -0.088 0.007 0.004 0.007 0.006 0.005 10 6.765 1.900 -0.054 1.708 1.865 1.612 -0.085 -0.134 -0.078 0.008 0.005 0.006 0.006 0.005 11 6.781 1.892 -0.049 1.695 1.855 1.662 -0.085 -0.139 -0.080 0.007 0.006 0.006 0.006 0.005 12 6.775 1.891 -0.048 1.710 1.837 1.649 -0.085 -0.135 -0.076 0.007 0.006 0.007 0.007 0.005 14 6.822 1.876 -0.053 1.729 1.733 1.816 -0.096 -0.102 -0.117 0.009 0.007 0.006 0.008 0.006 16 6.812 1.872 -0.051 1.730 1.749 1.785 -0.097 -0.103 -0.109 0.008 0.007 0.005 0.008 0.007 18 6.813 1.872 -0.050 1.735 1.734 1.794 -0.095 -0.101 -0.112 0.008 0.006 0.005 0.008 0.007 20 6.789 1.871 -0.047 1.730 1.747 1.756 -0.094 -0.103 -0.104 0.007 0.006 0.005 0.008 0.007 22 6.821 1.873 -0.052 1.726 1.740 1.813 -0.096 -0.102 -0.116 0.009 0.007 0.006 0.008 0.006 24 6.792 1.872 -0.048 1.730 1.746 1.760 -0.094 -0.102 -0.106 0.007 0.006 0.005 0.008 0.007 31 6.806 1.862 -0.044 1.766 1.737 1.762 -0.104 -0.103 -0.104 0.007 0.006 0.006 0.008 0.006 32 6.783 1.864 -0.041 1.754 1.716 1.761 -0.099 -0.100 -0.103 0.007 0.005 0.006 0.008 0.005 33 6.791 1.862 -0.042 1.761 1.728 1.756 -0.101 -0.101 -0.104 0.007 0.006 0.006 0.008 0.005 34 6.810 1.864 -0.045 1.771 1.725 1.773 -0.106 -0.100 -0.106 0.008 0.006 0.006 0.008 0.006 35 6.804 1.862 -0.044 1.765 1.736 1.763 -0.104 -0.103 -0.104 0.007 0.006 0.006 0.008 0.006 36 6.810 1.865 -0.046 1.771 1.728 1.770 -0.106 -0.102 -0.105 0.008 0.006 0.006 0.008 0.006 38 6.813 1.860 -0.043 1.754 1.752 1.768 -0.100 -0.103 -0.108 0.008 0.006 0.006 0.008 0.006 40 6.808 1.860 -0.042 1.754 1.743 1.768 -0.101 -0.103 -0.106 0.007 0.006 0.006 0.008 0.006 42 6.816 1.859 -0.043 1.753 1.756 1.770 -0.100 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.817 1.860 -0.044 1.760 1.746 1.774 -0.102 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 46 6.811 1.859 -0.042 1.750 1.755 1.766 -0.099 -0.104 -0.107 0.008 0.006 0.006 0.008 0.006 48 6.808 1.860 -0.042 1.755 1.745 1.767 -0.101 -0.103 -0.106 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 6.832 1.858 -0.045 1.770 1.751 1.782 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 57 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 58 6.834 1.858 -0.045 1.771 1.751 1.783 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 59 6.834 1.858 -0.045 1.770 1.755 1.782 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.829 1.858 -0.045 1.768 1.750 1.782 -0.105 -0.106 -0.108 0.008 0.006 0.006 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 6.843 1.860 -0.048 1.768 1.779 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 1.768 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 1.768 1.779 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 1.768 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 1.815 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.869 -0.051 1.763 1.720 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 1.815 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 82 6.834 1.870 -0.051 1.764 1.721 1.815 -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 1.815 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 84 6.837 1.870 -0.052 1.765 1.722 1.817 -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 2.567 1.689 0.009 0.141 0.381 0.129 0.013 0.015 0.013 0.011 0.047 0.053 0.044 0.022 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 927 MB siesta: ============================== Begin CG move = 69 ============================== outcoor: Atomic coordinates (fractional): 1.00508185 0.66120083 0.37694736 1 1 Zn 0.50639818 0.66259479 0.37745487 1 2 Zn 1.02578402 0.32789813 0.37683457 1 3 Zn 0.46315604 0.32765383 0.37449622 1 4 Zn 1.00516775 0.99512341 0.37698593 1 5 Zn 0.50531663 0.99462532 0.38051179 1 6 Zn 0.68634282 0.65307225 0.39193931 2 7 O 0.18470395 0.66227533 0.38867156 2 8 O 0.65916340 0.32807628 0.38699995 2 9 O 0.21025551 0.32823996 0.38526939 2 10 O 0.68701387 0.99858547 0.39135830 2 11 O 0.18459878 0.99483242 0.38923857 2 12 O 0.23573576 0.15128044 0.35216434 1 13 Zn 0.43186744 0.15030993 0.34843595 2 14 O 0.73476244 0.82741219 0.35922765 1 15 Zn 0.92708454 0.82813075 0.35233363 2 16 O 0.23577351 0.82848905 0.35569013 1 17 Zn 0.43187877 0.82976672 0.35318146 2 18 O 0.73569901 0.50017549 0.35237749 1 19 Zn 0.93090354 0.48881370 0.35334189 2 20 O 0.23526046 0.50479707 0.35211705 1 21 Zn 0.43090818 0.50451532 0.34798247 2 22 O 0.73533841 0.15400328 0.35300704 1 23 Zn 0.93085317 0.16724079 0.35325339 2 24 O 0.49290967 0.16092586 0.28318234 1 25 Zn 0.98562510 0.82842184 0.28633768 1 26 Zn 0.48543511 0.82902753 0.28662697 1 27 Zn 0.98476775 0.49456948 0.28610376 1 28 Zn 0.49312470 0.49657988 0.28294309 1 29 Zn 0.98509997 0.16186438 0.28618362 1 30 Zn 0.17888406 0.16141146 0.28722964 2 31 O 0.68140294 0.82872010 0.29112824 2 32 O 0.18164700 0.82870385 0.28901936 2 33 O 0.68567977 0.49581007 0.28781547 2 34 O 0.17887520 0.49558309 0.28719293 2 35 O 0.68511581 0.16265221 0.28822769 2 36 O 0.23512064 0.99411259 0.25232616 1 37 Zn 0.43087289 0.99414861 0.25196548 2 38 O 0.73540883 0.66725176 0.25261380 1 39 Zn 0.92969771 0.66174778 0.25256608 2 40 O 0.23533923 0.66256501 0.25231563 1 41 Zn 0.43126659 0.66389961 0.25225238 2 42 O 0.73677002 0.32868862 0.25195508 1 43 Zn 0.93055671 0.32822528 0.25238300 2 44 O 0.23487866 0.32833073 0.25229418 1 45 Zn 0.43075214 0.32925426 0.25212051 2 46 O 0.73522925 0.99296846 0.25297272 1 47 Zn 0.92950105 0.99513781 0.25263671 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 0.68828250 0.36291805 0.44442539 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 1.2427 D Electric field for dipole correction = -0.000000 -0.000000 -0.000599 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.8991 -92230.8978 -92230.9062 0.0677 -3.5062 Dipole moment in unit cell = -0.0000 -0.0000 -1.6423 D Electric field for dipole correction = 0.000000 0.000000 0.000792 Ry/Bohr/e siesta: 2 -92231.1974 -92230.7735 -92230.7819 0.1008 -3.6209 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: 3 -92230.8714 -92230.8930 -92230.9017 0.0340 -3.5052 Dipole moment in unit cell = 0.0000 0.0000 0.6704 D Electric field for dipole correction = -0.000000 -0.000000 -0.000323 Ry/Bohr/e siesta: 4 -92230.8699 -92230.8921 -92230.9005 0.0326 -3.5063 Dipole moment in unit cell = 0.0000 0.0000 0.8782 D Electric field for dipole correction = -0.000000 -0.000000 -0.000423 Ry/Bohr/e siesta: 5 -92230.8657 -92230.8711 -92230.8796 0.0123 -3.5277 Dipole moment in unit cell = 0.0000 0.0000 0.9486 D Electric field for dipole correction = -0.000000 -0.000000 -0.000457 Ry/Bohr/e siesta: 6 -92230.8636 -92230.8707 -92230.8791 0.0094 -3.5263 Dipole moment in unit cell = 0.0000 0.0000 0.8715 D Electric field for dipole correction = -0.000000 -0.000000 -0.000420 Ry/Bohr/e siesta: 7 -92230.8629 -92230.8571 -92230.8654 0.0090 -3.5136 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: 8 -92230.8626 -92230.8571 -92230.8655 0.0076 -3.5126 Dipole moment in unit cell = 0.0000 0.0000 0.8929 D Electric field for dipole correction = -0.000000 -0.000000 -0.000430 Ry/Bohr/e siesta: 9 -92230.8612 -92230.8559 -92230.8643 0.0016 -3.5174 Dipole moment in unit cell = 0.0000 0.0000 0.8763 D Electric field for dipole correction = -0.000000 -0.000000 -0.000422 Ry/Bohr/e siesta: 10 -92230.8611 -92230.8561 -92230.8645 0.0015 -3.5166 Dipole moment in unit cell = 0.0000 0.0000 0.8844 D Electric field for dipole correction = -0.000000 -0.000000 -0.000426 Ry/Bohr/e siesta: 11 -92230.8609 -92230.8576 -92230.8659 0.0008 -3.5154 Dipole moment in unit cell = 0.0000 0.0000 0.8880 D Electric field for dipole correction = -0.000000 -0.000000 -0.000428 Ry/Bohr/e siesta: 12 -92230.8609 -92230.8582 -92230.8666 0.0006 -3.5159 Dipole moment in unit cell = 0.0000 0.0000 0.8845 D Electric field for dipole correction = -0.000000 -0.000000 -0.000426 Ry/Bohr/e siesta: 13 -92230.8609 -92230.8590 -92230.8674 0.0003 -3.5161 Dipole moment in unit cell = 0.0000 0.0000 0.8867 D Electric field for dipole correction = -0.000000 -0.000000 -0.000427 Ry/Bohr/e siesta: E_KS(eV) = -92230.8599 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.622448 -4.885875 -1.323805 ---------------------------------------- Max 1.386785 Res 0.350279 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.158818 constrained Stress-tensor-Voigt (kbar): -21.09 -31.10 -13.50 -0.03 -0.73 0.92 (Free)E + p*V (eV/cell) -92189.3168 Target enthalpy (eV/cell) -92230.8683 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 0.477 0.209 1.979 1.982 1.972 1.980 1.970 0.007 0.003 0.002 0.002 0.008 0.233 0.178 0.227 2 11.218 0.462 0.216 1.978 1.979 1.974 1.976 1.972 0.007 0.004 0.002 0.003 0.008 0.237 0.178 0.220 3 11.268 0.504 0.211 1.977 1.983 1.972 1.978 1.971 0.008 0.003 0.002 0.004 0.008 0.235 0.179 0.234 4 11.221 0.487 0.204 1.980 1.974 1.972 1.984 1.971 0.007 0.006 0.003 0.003 0.009 0.236 0.169 0.216 5 11.229 0.477 0.209 1.979 1.982 1.972 1.980 1.971 0.007 0.003 0.002 0.002 0.008 0.233 0.178 0.226 6 11.209 0.463 0.211 1.980 1.979 1.975 1.978 1.972 0.006 0.004 0.002 0.003 0.008 0.232 0.176 0.220 13 11.218 0.350 0.244 1.984 1.973 1.977 1.983 1.974 0.002 0.006 0.007 0.003 0.005 0.244 0.245 0.223 15 11.232 0.402 0.214 1.983 1.975 1.978 1.983 1.973 0.003 0.006 0.007 0.004 0.005 0.236 0.241 0.223 17 11.221 0.378 0.223 1.983 1.974 1.978 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.242 0.243 0.221 19 11.210 0.387 0.228 1.983 1.974 1.972 1.979 1.976 0.004 0.007 0.008 0.006 0.005 0.219 0.239 0.223 21 11.215 0.347 0.245 1.984 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.244 0.245 0.223 23 11.204 0.399 0.214 1.983 1.974 1.975 1.980 1.975 0.004 0.007 0.008 0.006 0.006 0.219 0.237 0.219 25 11.199 0.375 0.224 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.225 0.225 26 11.218 0.402 0.208 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.236 0.226 0.229 27 11.211 0.399 0.209 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.007 0.004 0.006 0.234 0.226 0.227 28 11.212 0.395 0.211 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.225 0.228 29 11.196 0.368 0.227 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.238 0.225 0.226 30 11.211 0.393 0.212 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.226 0.228 37 11.205 0.403 0.203 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.228 0.231 0.223 39 11.216 0.412 0.200 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.005 0.227 0.233 0.227 41 11.206 0.405 0.202 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.228 0.231 0.223 43 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 0.225 0.231 0.227 45 11.200 0.400 0.204 1.982 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.230 0.222 47 11.218 0.415 0.198 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.232 0.227 49 11.172 0.332 0.241 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.234 0.229 0.224 50 11.172 0.338 0.237 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 11.173 0.334 0.240 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.234 0.229 0.224 52 11.171 0.335 0.239 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.228 0.224 53 11.175 0.333 0.241 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.236 0.229 0.224 54 11.173 0.339 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 0.224 61 11.152 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 0.229 63 11.154 0.309 0.251 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.228 0.229 65 11.152 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 0.229 67 11.152 0.308 0.252 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.227 0.229 69 11.152 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 0.229 71 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.226 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 1.981 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 0.169 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 0.479 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 6.766 1.902 -0.053 1.698 1.819 1.661 -0.085 -0.129 -0.078 0.007 0.005 0.007 0.006 0.005 8 6.779 1.888 -0.048 1.707 1.843 1.652 -0.084 -0.136 -0.077 0.007 0.006 0.007 0.007 0.005 9 6.792 1.854 -0.038 1.761 1.806 1.681 -0.100 -0.113 -0.087 0.006 0.004 0.008 0.005 0.005 10 6.770 1.899 -0.054 1.708 1.867 1.617 -0.086 -0.135 -0.078 0.008 0.005 0.006 0.006 0.005 11 6.782 1.893 -0.050 1.699 1.852 1.660 -0.085 -0.139 -0.080 0.007 0.006 0.006 0.007 0.005 12 6.776 1.890 -0.048 1.709 1.839 1.650 -0.084 -0.135 -0.076 0.007 0.006 0.007 0.007 0.005 14 6.821 1.875 -0.053 1.727 1.733 1.816 -0.096 -0.102 -0.117 0.009 0.007 0.006 0.008 0.006 16 6.811 1.872 -0.050 1.728 1.750 1.786 -0.097 -0.103 -0.109 0.008 0.007 0.005 0.008 0.007 18 6.811 1.872 -0.050 1.735 1.734 1.792 -0.095 -0.101 -0.112 0.008 0.006 0.005 0.008 0.007 20 6.794 1.871 -0.048 1.731 1.748 1.761 -0.095 -0.103 -0.105 0.007 0.006 0.005 0.008 0.007 22 6.823 1.873 -0.052 1.724 1.741 1.815 -0.095 -0.103 -0.116 0.009 0.007 0.006 0.008 0.006 24 6.795 1.872 -0.048 1.731 1.748 1.762 -0.095 -0.103 -0.106 0.007 0.006 0.005 0.008 0.007 31 6.804 1.862 -0.044 1.765 1.737 1.762 -0.104 -0.103 -0.104 0.007 0.006 0.006 0.008 0.006 32 6.782 1.864 -0.041 1.755 1.715 1.761 -0.100 -0.100 -0.102 0.007 0.005 0.006 0.008 0.005 33 6.791 1.862 -0.041 1.760 1.730 1.755 -0.101 -0.102 -0.103 0.007 0.006 0.006 0.008 0.005 34 6.809 1.864 -0.045 1.772 1.725 1.771 -0.106 -0.100 -0.106 0.008 0.006 0.006 0.008 0.006 35 6.804 1.862 -0.044 1.765 1.737 1.762 -0.103 -0.103 -0.104 0.007 0.006 0.006 0.008 0.006 36 6.811 1.864 -0.045 1.772 1.727 1.772 -0.106 -0.101 -0.106 0.008 0.006 0.006 0.008 0.006 38 6.814 1.860 -0.043 1.754 1.753 1.769 -0.100 -0.103 -0.108 0.008 0.006 0.006 0.008 0.006 40 6.810 1.860 -0.043 1.755 1.745 1.770 -0.100 -0.103 -0.106 0.008 0.006 0.006 0.008 0.006 42 6.814 1.860 -0.043 1.753 1.753 1.770 -0.100 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.816 1.860 -0.043 1.758 1.747 1.774 -0.101 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 46 6.813 1.859 -0.043 1.749 1.758 1.767 -0.099 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 48 6.810 1.860 -0.043 1.755 1.746 1.769 -0.100 -0.103 -0.106 0.008 0.006 0.006 0.008 0.006 55 6.834 1.858 -0.045 1.770 1.755 1.781 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.831 1.858 -0.045 1.769 1.750 1.783 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 57 6.834 1.858 -0.045 1.770 1.754 1.781 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.834 1.858 -0.046 1.772 1.751 1.783 -0.107 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 59 6.834 1.858 -0.045 1.770 1.755 1.782 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.829 1.858 -0.045 1.768 1.749 1.782 -0.105 -0.106 -0.108 0.008 0.006 0.006 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 6.843 1.860 -0.048 1.768 1.779 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 1.860 -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 6.843 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 72 6.843 1.860 -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 -0.100 -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 2.561 1.690 0.009 0.134 0.390 0.122 0.012 0.016 0.013 0.009 0.047 0.052 0.046 0.019 mulliken: Qtot = 867.000 cgvc: Finished line minimization 25. Mean atomic displacement = 0.0181 * Maximum dynamic memory allocated = 929 MB siesta: ============================== Begin CG move = 70 ============================== outcoor: Atomic coordinates (fractional): 1.00497721 0.66134304 0.37700584 1 1 Zn 0.50618832 0.66260580 0.37727160 1 2 Zn 1.02602068 0.32794479 0.37686689 1 3 Zn 0.46406805 0.32813632 0.37452963 1 4 Zn 1.00480617 0.99495405 0.37707918 1 5 Zn 0.50563855 0.99393501 0.38042773 1 6 Zn 0.68581200 0.65231981 0.39180686 2 7 O 0.18476118 0.66209619 0.38874284 2 8 O 0.65722662 0.32788192 0.38688824 2 9 O 0.21049325 0.32819711 0.38506323 2 10 O 0.68630006 0.99832405 0.39125836 2 11 O 0.18469170 0.99457377 0.38920292 2 12 O 0.23536975 0.15107913 0.35222461 1 13 Zn 0.43145361 0.15063580 0.34885632 2 14 O 0.73447533 0.82722999 0.35918027 1 15 Zn 0.92696649 0.82809424 0.35248105 2 16 O 0.23557870 0.82860921 0.35578167 1 17 Zn 0.43172534 0.82979475 0.35321759 2 18 O 0.73553661 0.49896445 0.35206043 1 19 Zn 0.92998906 0.48869852 0.35336821 2 20 O 0.23536436 0.50495130 0.35212843 1 21 Zn 0.43060605 0.50397232 0.34782434 2 22 O 0.73516712 0.15398696 0.35300851 1 23 Zn 0.93018183 0.16724719 0.35321442 2 24 O 0.49293426 0.16035152 0.28326975 1 25 Zn 0.98566883 0.82832873 0.28630421 1 26 Zn 0.48553788 0.82872839 0.28650815 1 27 Zn 0.98497089 0.49470490 0.28609724 1 28 Zn 0.49325839 0.49560096 0.28306994 1 29 Zn 0.98500319 0.16192962 0.28620844 1 30 Zn 0.17882299 0.16128330 0.28708213 2 31 O 0.68129718 0.82888633 0.29086795 2 32 O 0.18210648 0.82866528 0.28907304 2 33 O 0.68571557 0.49629061 0.28764724 2 34 O 0.17866091 0.49571600 0.28701709 2 35 O 0.68550262 0.16242552 0.28821376 2 36 O 0.23507009 0.99424332 0.25224291 1 37 Zn 0.43034526 0.99378017 0.25206824 2 38 O 0.73544227 0.66878885 0.25235592 1 39 Zn 0.92977188 0.66184367 0.25255897 2 40 O 0.23528695 0.66256648 0.25228095 1 41 Zn 0.43068460 0.66320375 0.25226984 2 42 O 0.73668058 0.32880030 0.25188748 1 43 Zn 0.93094505 0.32819921 0.25230989 2 44 O 0.23559051 0.32831325 0.25234156 1 45 Zn 0.43129590 0.32823152 0.25213599 2 46 O 0.73521152 0.99259394 0.25276248 1 47 Zn 0.92934759 0.99521258 0.25267000 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 0.69411606 0.36788264 0.44397893 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 0.7682 D Electric field for dipole correction = -0.000000 -0.000000 -0.000370 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.8922 -92230.8724 -92230.8808 0.0401 -3.5131 Dipole moment in unit cell = 0.0000 0.0000 2.0441 D Electric field for dipole correction = -0.000000 -0.000000 -0.000985 Ry/Bohr/e siesta: 2 -92230.9581 -92230.8498 -92230.8581 0.0598 -3.5514 Dipole moment in unit cell = 0.0000 0.0000 1.1640 D Electric field for dipole correction = -0.000000 -0.000000 -0.000561 Ry/Bohr/e siesta: 3 -92230.8818 -92230.8737 -92230.8820 0.0173 -3.5181 Dipole moment in unit cell = 0.0000 0.0000 1.1470 D Electric field for dipole correction = -0.000000 -0.000000 -0.000553 Ry/Bohr/e siesta: 4 -92230.8815 -92230.8738 -92230.8822 0.0169 -3.5173 Dipole moment in unit cell = 0.0000 0.0000 0.8618 D Electric field for dipole correction = -0.000000 -0.000000 -0.000415 Ry/Bohr/e siesta: 5 -92230.8824 -92230.8737 -92230.8820 0.0136 -3.5051 Dipole moment in unit cell = 0.0000 0.0000 0.9392 D Electric field for dipole correction = -0.000000 -0.000000 -0.000453 Ry/Bohr/e siesta: 6 -92230.8819 -92230.8735 -92230.8819 0.0144 -3.5078 Dipole moment in unit cell = 0.0000 0.0000 0.9176 D Electric field for dipole correction = -0.000000 -0.000000 -0.000442 Ry/Bohr/e siesta: 7 -92230.8801 -92230.8749 -92230.8833 0.0050 -3.5121 Dipole moment in unit cell = 0.0000 0.0000 0.9645 D Electric field for dipole correction = -0.000000 -0.000000 -0.000465 Ry/Bohr/e siesta: 8 -92230.8796 -92230.8754 -92230.8837 0.0031 -3.5130 Dipole moment in unit cell = 0.0000 0.0000 0.9126 D Electric field for dipole correction = -0.000000 -0.000000 -0.000440 Ry/Bohr/e siesta: 9 -92230.8793 -92230.8763 -92230.8847 0.0008 -3.5105 Dipole moment in unit cell = 0.0000 0.0000 0.9104 D Electric field for dipole correction = -0.000000 -0.000000 -0.000439 Ry/Bohr/e siesta: 10 -92230.8792 -92230.8770 -92230.8853 0.0004 -3.5108 Dipole moment in unit cell = 0.0000 0.0000 0.9136 D Electric field for dipole correction = -0.000000 -0.000000 -0.000440 Ry/Bohr/e siesta: E_KS(eV) = -92230.8776 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.551173 -4.693411 -1.320001 ---------------------------------------- Max 1.387492 Res 0.349655 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.200537 constrained Stress-tensor-Voigt (kbar): -21.45 -31.10 -13.33 -0.01 -0.78 0.86 (Free)E + p*V (eV/cell) -92189.2250 Target enthalpy (eV/cell) -92230.8860 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 0.479 0.208 1.979 1.982 1.972 1.980 1.971 0.007 0.003 0.002 0.002 0.008 0.233 0.178 0.227 2 11.218 0.462 0.217 1.978 1.980 1.974 1.976 1.972 0.007 0.004 0.002 0.003 0.008 0.237 0.178 0.220 3 11.273 0.508 0.210 1.977 1.983 1.972 1.978 1.970 0.008 0.003 0.002 0.004 0.008 0.235 0.180 0.235 4 11.210 0.476 0.206 1.980 1.974 1.972 1.984 1.971 0.007 0.006 0.003 0.003 0.009 0.236 0.167 0.217 5 11.230 0.480 0.208 1.979 1.982 1.972 1.980 1.971 0.007 0.003 0.002 0.002 0.008 0.233 0.178 0.226 6 11.206 0.459 0.213 1.980 1.979 1.975 1.977 1.972 0.006 0.004 0.002 0.003 0.008 0.232 0.176 0.219 13 11.217 0.350 0.244 1.984 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 11.234 0.404 0.213 1.983 1.975 1.978 1.983 1.973 0.003 0.006 0.007 0.004 0.005 0.236 0.240 0.223 17 11.220 0.377 0.224 1.983 1.974 1.978 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.241 0.244 0.221 19 11.209 0.384 0.230 1.983 1.975 1.971 1.979 1.975 0.004 0.007 0.008 0.006 0.005 0.219 0.239 0.224 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 0.245 0.223 23 11.204 0.398 0.214 1.983 1.974 1.975 1.980 1.975 0.004 0.007 0.008 0.006 0.006 0.219 0.237 0.219 25 11.202 0.378 0.222 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.225 0.225 26 11.220 0.406 0.206 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.226 0.229 27 11.211 0.399 0.209 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.007 0.004 0.006 0.234 0.226 0.227 28 11.212 0.396 0.211 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.225 0.228 29 11.196 0.367 0.227 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.238 0.225 0.226 30 11.211 0.394 0.212 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.226 0.228 37 11.203 0.400 0.204 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.228 0.231 0.223 39 11.214 0.409 0.202 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.005 0.227 0.233 0.227 41 11.205 0.402 0.203 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.228 0.231 0.224 43 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 0.225 0.231 0.227 45 11.200 0.401 0.203 1.982 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.230 0.222 47 11.217 0.412 0.200 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.005 0.227 0.232 0.228 49 11.173 0.334 0.240 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.234 0.229 0.224 50 11.172 0.338 0.237 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 11.174 0.335 0.239 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.234 0.229 0.224 52 11.170 0.334 0.239 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 53 11.174 0.332 0.241 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.236 0.229 0.224 54 11.173 0.340 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 0.224 61 11.152 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 0.229 63 11.154 0.309 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.228 0.230 65 11.152 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 0.229 67 11.151 0.307 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.227 0.229 69 11.152 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 0.229 71 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.226 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 0.480 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 6.763 1.901 -0.052 1.696 1.816 1.661 -0.085 -0.127 -0.078 0.007 0.005 0.006 0.006 0.005 8 6.778 1.888 -0.048 1.707 1.843 1.651 -0.084 -0.136 -0.077 0.007 0.006 0.007 0.007 0.005 9 6.789 1.853 -0.038 1.763 1.798 1.683 -0.101 -0.110 -0.087 0.007 0.004 0.007 0.005 0.005 10 6.770 1.899 -0.054 1.707 1.868 1.618 -0.085 -0.135 -0.078 0.008 0.005 0.006 0.006 0.005 11 6.784 1.892 -0.050 1.699 1.854 1.661 -0.086 -0.139 -0.079 0.007 0.006 0.006 0.007 0.005 12 6.777 1.890 -0.048 1.708 1.840 1.651 -0.084 -0.135 -0.077 0.007 0.006 0.007 0.007 0.005 14 6.820 1.875 -0.052 1.726 1.735 1.815 -0.095 -0.102 -0.116 0.009 0.007 0.006 0.008 0.006 16 6.811 1.872 -0.051 1.727 1.750 1.786 -0.096 -0.103 -0.109 0.008 0.007 0.005 0.008 0.007 18 6.812 1.872 -0.050 1.735 1.735 1.792 -0.095 -0.101 -0.112 0.008 0.006 0.005 0.008 0.007 20 6.792 1.871 -0.047 1.732 1.748 1.758 -0.095 -0.103 -0.104 0.007 0.006 0.005 0.008 0.007 22 6.825 1.873 -0.053 1.727 1.741 1.815 -0.096 -0.103 -0.116 0.009 0.007 0.006 0.008 0.006 24 6.794 1.872 -0.048 1.732 1.748 1.760 -0.095 -0.103 -0.105 0.007 0.006 0.005 0.008 0.007 31 6.804 1.862 -0.043 1.765 1.737 1.762 -0.103 -0.103 -0.104 0.007 0.006 0.006 0.008 0.006 32 6.784 1.864 -0.041 1.756 1.715 1.761 -0.099 -0.100 -0.103 0.007 0.005 0.006 0.008 0.005 33 6.790 1.862 -0.041 1.760 1.729 1.754 -0.101 -0.102 -0.103 0.007 0.006 0.006 0.007 0.005 34 6.809 1.864 -0.045 1.772 1.724 1.771 -0.106 -0.099 -0.105 0.008 0.006 0.006 0.008 0.006 35 6.804 1.862 -0.044 1.765 1.738 1.761 -0.103 -0.103 -0.104 0.007 0.006 0.006 0.008 0.006 36 6.809 1.865 -0.045 1.771 1.726 1.772 -0.106 -0.101 -0.106 0.008 0.006 0.006 0.008 0.006 38 6.815 1.860 -0.043 1.754 1.754 1.769 -0.100 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 40 6.810 1.860 -0.043 1.755 1.745 1.770 -0.100 -0.103 -0.107 0.008 0.006 0.006 0.008 0.006 42 6.813 1.859 -0.043 1.753 1.753 1.768 -0.100 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.816 1.860 -0.043 1.758 1.746 1.774 -0.101 -0.103 -0.108 0.008 0.006 0.006 0.008 0.006 46 6.814 1.859 -0.043 1.750 1.758 1.768 -0.099 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 48 6.810 1.860 -0.043 1.755 1.746 1.768 -0.101 -0.103 -0.106 0.008 0.006 0.006 0.008 0.006 55 6.834 1.858 -0.045 1.770 1.755 1.781 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.832 1.858 -0.045 1.770 1.750 1.784 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 57 6.834 1.858 -0.045 1.770 1.755 1.781 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.835 1.858 -0.046 1.772 1.751 1.784 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 59 6.834 1.858 -0.045 1.769 1.756 1.781 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.830 1.858 -0.045 1.768 1.749 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 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.843 1.860 -0.048 1.768 1.779 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 1.860 -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 6.843 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 72 6.843 1.860 -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 -0.100 -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 2.572 1.699 0.008 0.138 0.386 0.124 0.012 0.017 0.013 0.010 0.047 0.053 0.044 0.021 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 930 MB siesta: ============================== Begin CG move = 71 ============================== outcoor: Atomic coordinates (fractional): 1.00480978 0.66157058 0.37709942 1 1 Zn 0.50585255 0.66262341 0.37697837 1 2 Zn 1.02639935 0.32801945 0.37691861 1 3 Zn 0.46552726 0.32890830 0.37458308 1 4 Zn 1.00422763 0.99468309 0.37722836 1 5 Zn 0.50615362 0.99283050 0.38029323 1 6 Zn 0.68496269 0.65111591 0.39159494 2 7 O 0.18485276 0.66180956 0.38885688 2 8 O 0.65412778 0.32757096 0.38670949 2 9 O 0.21087362 0.32812856 0.38473337 2 10 O 0.68515795 0.99790579 0.39109846 2 11 O 0.18484039 0.99415992 0.38914589 2 12 O 0.23478412 0.15075703 0.35232105 1 13 Zn 0.43079150 0.15115718 0.34952890 2 14 O 0.73401596 0.82693846 0.35910447 1 15 Zn 0.92677761 0.82803583 0.35271692 2 16 O 0.23526700 0.82880148 0.35592814 1 17 Zn 0.43147984 0.82983960 0.35327540 2 18 O 0.73527676 0.49702678 0.35155314 1 19 Zn 0.92852588 0.48851424 0.35341032 2 20 O 0.23553059 0.50519807 0.35214664 1 21 Zn 0.43012264 0.50310353 0.34757134 2 22 O 0.73489305 0.15396085 0.35301087 1 23 Zn 0.92910767 0.16725744 0.35315207 2 24 O 0.49297361 0.15943257 0.28340960 1 25 Zn 0.98573881 0.82817976 0.28625066 1 26 Zn 0.48570233 0.82824977 0.28631805 1 27 Zn 0.98529591 0.49492157 0.28608680 1 28 Zn 0.49347228 0.49403469 0.28327290 1 29 Zn 0.98484835 0.16203400 0.28624815 1 30 Zn 0.17872529 0.16107825 0.28684611 2 31 O 0.68112797 0.82915230 0.29045148 2 32 O 0.18284164 0.82860357 0.28915893 2 33 O 0.68577286 0.49705948 0.28737807 2 34 O 0.17831805 0.49592866 0.28673575 2 35 O 0.68612153 0.16206283 0.28819146 2 36 O 0.23498923 0.99445248 0.25210971 1 37 Zn 0.42950105 0.99319067 0.25223265 2 38 O 0.73549579 0.67124820 0.25194332 1 39 Zn 0.92989055 0.66199708 0.25254758 2 40 O 0.23520330 0.66256884 0.25222545 1 41 Zn 0.42975342 0.66209038 0.25229778 2 42 O 0.73653748 0.32897898 0.25177933 1 43 Zn 0.93156640 0.32815749 0.25219292 2 44 O 0.23672948 0.32828529 0.25241736 1 45 Zn 0.43216592 0.32659515 0.25216075 2 46 O 0.73518316 0.99199471 0.25242610 1 47 Zn 0.92910206 0.99533222 0.25272326 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 0.70344976 0.37582597 0.44326459 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 0.8298 D Electric field for dipole correction = -0.000000 -0.000000 -0.000400 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.8741 -92230.8121 -92230.8205 0.0574 -3.5117 Dipole moment in unit cell = 0.0000 0.0000 1.5593 D Electric field for dipole correction = -0.000000 -0.000000 -0.000752 Ry/Bohr/e siesta: 2 -92230.9517 -92230.7941 -92230.8024 0.0882 -3.4983 Dipole moment in unit cell = 0.0000 0.0000 1.1350 D Electric field for dipole correction = -0.000000 -0.000000 -0.000547 Ry/Bohr/e siesta: 3 -92230.8498 -92230.8232 -92230.8316 0.0150 -3.5020 Dipole moment in unit cell = 0.0000 0.0000 1.0895 D Electric field for dipole correction = -0.000000 -0.000000 -0.000525 Ry/Bohr/e siesta: 4 -92230.8505 -92230.8243 -92230.8326 0.0131 -3.4996 Dipole moment in unit cell = 0.0000 0.0000 0.8616 D Electric field for dipole correction = -0.000000 -0.000000 -0.000415 Ry/Bohr/e siesta: 5 -92230.8488 -92230.8286 -92230.8370 0.0130 -3.4961 Dipole moment in unit cell = 0.0000 0.0000 1.0756 D Electric field for dipole correction = -0.000000 -0.000000 -0.000518 Ry/Bohr/e siesta: 6 -92230.8468 -92230.8318 -92230.8402 0.0106 -3.5040 Dipole moment in unit cell = 0.0000 0.0000 1.0013 D Electric field for dipole correction = -0.000000 -0.000000 -0.000483 Ry/Bohr/e siesta: 7 -92230.8468 -92230.8352 -92230.8435 0.0070 -3.5048 Dipole moment in unit cell = 0.0000 0.0000 0.9625 D Electric field for dipole correction = -0.000000 -0.000000 -0.000464 Ry/Bohr/e siesta: 8 -92230.8455 -92230.8394 -92230.8478 0.0015 -3.5026 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: 9 -92230.8454 -92230.8397 -92230.8480 0.0013 -3.5022 Dipole moment in unit cell = 0.0000 0.0000 0.9610 D Electric field for dipole correction = -0.000000 -0.000000 -0.000463 Ry/Bohr/e siesta: 10 -92230.8454 -92230.8423 -92230.8507 0.0006 -3.5038 Dipole moment in unit cell = 0.0000 0.0000 0.9579 D Electric field for dipole correction = -0.000000 -0.000000 -0.000462 Ry/Bohr/e siesta: 11 -92230.8454 -92230.8425 -92230.8508 0.0004 -3.5036 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: E_KS(eV) = -92230.8438 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.432366 -4.600704 -1.123852 ---------------------------------------- Max 1.388847 Res 0.362265 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.695975 constrained Stress-tensor-Voigt (kbar): -22.06 -31.05 -13.00 0.07 -0.77 0.78 (Free)E + p*V (eV/cell) -92189.0337 Target enthalpy (eV/cell) -92230.8521 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 0.483 0.207 1.979 1.982 1.972 1.980 1.971 0.007 0.003 0.002 0.002 0.008 0.233 0.178 0.227 2 11.218 0.462 0.217 1.978 1.980 1.974 1.977 1.972 0.007 0.004 0.002 0.003 0.008 0.238 0.178 0.220 3 11.282 0.514 0.209 1.977 1.984 1.972 1.978 1.970 0.008 0.003 0.002 0.004 0.008 0.234 0.181 0.236 4 11.193 0.456 0.211 1.979 1.974 1.971 1.984 1.971 0.008 0.006 0.002 0.003 0.009 0.236 0.167 0.217 5 11.232 0.483 0.207 1.979 1.982 1.972 1.980 1.971 0.007 0.003 0.002 0.002 0.008 0.233 0.177 0.226 6 11.201 0.452 0.216 1.979 1.979 1.974 1.977 1.971 0.006 0.004 0.002 0.003 0.008 0.232 0.177 0.219 13 11.216 0.349 0.243 1.984 1.972 1.977 1.983 1.973 0.002 0.007 0.007 0.003 0.005 0.243 0.244 0.225 15 11.235 0.407 0.212 1.983 1.975 1.978 1.983 1.973 0.003 0.006 0.007 0.004 0.006 0.236 0.239 0.223 17 11.218 0.374 0.225 1.983 1.973 1.978 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.241 0.244 0.220 19 11.209 0.378 0.235 1.983 1.975 1.970 1.979 1.975 0.004 0.007 0.007 0.006 0.006 0.219 0.240 0.226 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 0.244 0.245 0.224 23 11.203 0.396 0.215 1.983 1.974 1.974 1.980 1.975 0.004 0.007 0.007 0.006 0.006 0.219 0.237 0.220 25 11.206 0.383 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 0.226 26 11.224 0.411 0.204 1.982 1.974 1.977 1.981 1.975 0.005 0.005 0.006 0.004 0.006 0.237 0.225 0.230 27 11.212 0.400 0.209 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.007 0.004 0.006 0.235 0.226 0.226 28 11.212 0.397 0.211 1.982 1.974 1.977 1.981 1.975 0.005 0.005 0.006 0.004 0.006 0.237 0.225 0.228 29 11.196 0.367 0.227 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.238 0.225 0.226 30 11.210 0.394 0.211 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.226 0.228 37 11.201 0.395 0.206 1.983 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.229 0.231 0.224 39 11.212 0.404 0.205 1.983 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.005 0.226 0.233 0.227 41 11.202 0.397 0.205 1.983 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.231 0.224 43 11.200 0.391 0.210 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.225 0.230 0.227 45 11.200 0.402 0.203 1.982 1.976 1.976 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.230 0.221 47 11.215 0.406 0.203 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.005 0.227 0.233 0.229 49 11.175 0.336 0.239 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.235 0.229 0.224 50 11.172 0.338 0.237 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 0.336 0.239 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.234 0.229 0.224 52 11.169 0.333 0.240 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.232 0.228 0.224 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 0.236 0.229 0.224 54 11.174 0.340 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 0.224 61 11.152 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 0.229 63 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 0.227 0.228 0.230 65 11.152 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 0.229 67 11.151 0.307 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.226 0.229 69 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 71 11.151 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.226 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 0.480 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 11.209 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 6.757 1.901 -0.052 1.694 1.810 1.661 -0.085 -0.124 -0.077 0.007 0.005 0.006 0.006 0.005 8 6.777 1.889 -0.048 1.707 1.842 1.651 -0.084 -0.135 -0.077 0.007 0.006 0.007 0.007 0.005 9 6.780 1.849 -0.036 1.767 1.781 1.683 -0.102 -0.105 -0.086 0.007 0.004 0.007 0.006 0.005 10 6.770 1.899 -0.054 1.706 1.869 1.618 -0.085 -0.135 -0.078 0.008 0.005 0.006 0.006 0.005 11 6.787 1.891 -0.050 1.700 1.855 1.663 -0.086 -0.140 -0.078 0.007 0.006 0.006 0.007 0.005 12 6.777 1.890 -0.048 1.707 1.841 1.652 -0.083 -0.135 -0.077 0.007 0.006 0.007 0.007 0.005 14 6.819 1.874 -0.051 1.724 1.737 1.813 -0.095 -0.102 -0.116 0.009 0.006 0.006 0.008 0.006 16 6.811 1.873 -0.051 1.726 1.751 1.785 -0.096 -0.103 -0.109 0.008 0.007 0.005 0.008 0.007 18 6.813 1.873 -0.050 1.733 1.737 1.793 -0.094 -0.101 -0.112 0.008 0.006 0.005 0.008 0.007 20 6.788 1.871 -0.047 1.732 1.748 1.752 -0.095 -0.103 -0.102 0.007 0.006 0.005 0.008 0.007 22 6.828 1.873 -0.053 1.731 1.742 1.816 -0.097 -0.103 -0.117 0.009 0.007 0.006 0.008 0.006 24 6.792 1.872 -0.048 1.733 1.747 1.757 -0.095 -0.103 -0.104 0.007 0.006 0.005 0.008 0.007 31 6.803 1.862 -0.043 1.764 1.737 1.761 -0.103 -0.103 -0.104 0.007 0.006 0.006 0.008 0.006 32 6.786 1.864 -0.042 1.758 1.716 1.762 -0.099 -0.101 -0.103 0.007 0.005 0.006 0.008 0.005 33 6.789 1.862 -0.041 1.760 1.727 1.754 -0.101 -0.101 -0.103 0.007 0.006 0.006 0.007 0.005 34 6.808 1.864 -0.045 1.773 1.723 1.769 -0.107 -0.099 -0.105 0.008 0.006 0.006 0.008 0.006 35 6.804 1.862 -0.043 1.765 1.740 1.759 -0.103 -0.104 -0.103 0.007 0.006 0.006 0.008 0.006 36 6.807 1.865 -0.045 1.770 1.725 1.771 -0.105 -0.100 -0.105 0.008 0.006 0.006 0.008 0.006 38 6.815 1.860 -0.043 1.754 1.754 1.768 -0.100 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 40 6.810 1.860 -0.043 1.755 1.744 1.771 -0.100 -0.103 -0.107 0.008 0.006 0.006 0.008 0.006 42 6.812 1.859 -0.042 1.753 1.753 1.766 -0.100 -0.104 -0.107 0.008 0.006 0.006 0.008 0.006 44 6.815 1.860 -0.043 1.758 1.744 1.775 -0.101 -0.103 -0.108 0.008 0.006 0.006 0.008 0.006 46 6.816 1.859 -0.044 1.752 1.758 1.769 -0.100 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 48 6.809 1.860 -0.043 1.755 1.745 1.768 -0.101 -0.103 -0.106 0.008 0.006 0.006 0.008 0.006 55 6.835 1.858 -0.046 1.770 1.755 1.782 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.834 1.858 -0.046 1.771 1.750 1.784 -0.106 -0.105 -0.109 0.008 0.007 0.006 0.008 0.006 57 6.834 1.858 -0.045 1.770 1.755 1.781 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.835 1.858 -0.046 1.772 1.751 1.784 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 59 6.833 1.858 -0.045 1.768 1.757 1.781 -0.105 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.831 1.858 -0.045 1.770 1.749 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 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.843 1.860 -0.048 1.768 1.779 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 1.780 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 1.768 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 1.779 1.774 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.843 1.860 -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 -0.084 -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 2.593 1.715 0.007 0.144 0.377 0.132 0.012 0.018 0.012 0.012 0.046 0.053 0.042 0.024 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 931 MB siesta: ============================== Begin CG move = 72 ============================== outcoor: Atomic coordinates (fractional): 1.00495978 0.66136673 0.37701559 1 1 Zn 0.50615336 0.66260763 0.37724107 1 2 Zn 1.02606011 0.32795256 0.37687228 1 3 Zn 0.46421998 0.32821669 0.37453520 1 4 Zn 1.00474594 0.99492584 0.37709471 1 5 Zn 0.50569218 0.99382001 0.38041372 1 6 Zn 0.68572358 0.65219447 0.39178479 2 7 O 0.18477072 0.66206635 0.38875471 2 8 O 0.65690399 0.32784955 0.38686963 2 9 O 0.21053285 0.32818998 0.38502889 2 10 O 0.68618115 0.99828051 0.39124171 2 11 O 0.18470719 0.99453068 0.38919699 2 12 O 0.23530877 0.15104559 0.35223465 1 13 Zn 0.43138468 0.15069008 0.34892634 2 14 O 0.73442750 0.82719964 0.35917238 1 15 Zn 0.92694683 0.82808816 0.35250561 2 16 O 0.23554625 0.82862923 0.35579692 1 17 Zn 0.43169978 0.82979942 0.35322361 2 18 O 0.73550955 0.49876271 0.35200762 1 19 Zn 0.92983672 0.48867934 0.35337259 2 20 O 0.23538166 0.50497700 0.35213032 1 21 Zn 0.43055572 0.50388187 0.34779800 2 22 O 0.73513858 0.15398424 0.35300876 1 23 Zn 0.93006999 0.16724826 0.35320793 2 24 O 0.49293836 0.16025585 0.28328431 1 25 Zn 0.98567612 0.82831322 0.28629863 1 26 Zn 0.48555501 0.82867856 0.28648836 1 27 Zn 0.98500473 0.49472746 0.28609615 1 28 Zn 0.49328066 0.49543789 0.28309107 1 29 Zn 0.98498707 0.16194048 0.28621257 1 30 Zn 0.17881282 0.16126195 0.28705756 2 31 O 0.68127957 0.82891402 0.29082459 2 32 O 0.18218302 0.82865886 0.28908199 2 33 O 0.68572154 0.49637066 0.28761921 2 34 O 0.17862521 0.49573814 0.28698780 2 35 O 0.68556706 0.16238776 0.28821144 2 36 O 0.23506168 0.99426510 0.25222904 1 37 Zn 0.43025737 0.99371880 0.25208535 2 38 O 0.73544784 0.66904490 0.25231297 1 39 Zn 0.92978423 0.66185964 0.25255778 2 40 O 0.23527824 0.66256673 0.25227517 1 41 Zn 0.43058765 0.66308783 0.25227275 2 42 O 0.73666569 0.32881890 0.25187622 1 43 Zn 0.93100974 0.32819486 0.25229771 2 44 O 0.23570910 0.32831034 0.25234945 1 45 Zn 0.43138648 0.32806115 0.25213856 2 46 O 0.73520857 0.99253156 0.25272746 1 47 Zn 0.92932203 0.99522504 0.25267554 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 0.69508783 0.36870964 0.44390456 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 1.5052 D Electric field for dipole correction = -0.000000 -0.000000 -0.000725 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.9118 -92230.8382 -92230.8465 0.0521 -3.5149 Dipole moment in unit cell = -0.0000 -0.0000 -3.8905 D Electric field for dipole correction = 0.000000 0.000000 0.001875 Ry/Bohr/e siesta: 2 -92231.7572 -92230.7287 -92230.7370 0.0858 -3.8671 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: 3 -92230.8899 -92230.8468 -92230.8554 0.0314 -3.4976 Dipole moment in unit cell = 0.0000 0.0000 0.7896 D Electric field for dipole correction = -0.000000 -0.000000 -0.000381 Ry/Bohr/e siesta: 4 -92230.8892 -92230.8469 -92230.8554 0.0319 -3.4985 Dipole moment in unit cell = 0.0000 0.0000 0.6550 D Electric field for dipole correction = -0.000000 -0.000000 -0.000316 Ry/Bohr/e siesta: 5 -92230.8853 -92230.8572 -92230.8656 0.0124 -3.5129 Dipole moment in unit cell = 0.0000 0.0000 1.0318 D Electric field for dipole correction = -0.000000 -0.000000 -0.000497 Ry/Bohr/e siesta: 6 -92230.8840 -92230.8595 -92230.8679 0.0134 -3.5244 Dipole moment in unit cell = 0.0000 0.0000 1.0689 D Electric field for dipole correction = -0.000000 -0.000000 -0.000515 Ry/Bohr/e siesta: 7 -92230.8831 -92230.8604 -92230.8688 0.0112 -3.5237 Dipole moment in unit cell = 0.0000 0.0000 0.8953 D Electric field for dipole correction = -0.000000 -0.000000 -0.000431 Ry/Bohr/e siesta: 8 -92230.8811 -92230.8701 -92230.8784 0.0073 -3.5073 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: 9 -92230.8806 -92230.8714 -92230.8797 0.0055 -3.5075 Dipole moment in unit cell = 0.0000 0.0000 0.9235 D Electric field for dipole correction = -0.000000 -0.000000 -0.000445 Ry/Bohr/e siesta: 10 -92230.8798 -92230.8748 -92230.8832 0.0011 -3.5107 Dipole moment in unit cell = 0.0000 0.0000 0.9183 D Electric field for dipole correction = -0.000000 -0.000000 -0.000443 Ry/Bohr/e siesta: 11 -92230.8798 -92230.8765 -92230.8849 0.0005 -3.5098 Dipole moment in unit cell = 0.0000 0.0000 0.9191 D Electric field for dipole correction = -0.000000 -0.000000 -0.000443 Ry/Bohr/e siesta: 12 -92230.8798 -92230.8770 -92230.8853 0.0005 -3.5096 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: 13 -92230.8797 -92230.8783 -92230.8867 0.0002 -3.5101 Dipole moment in unit cell = 0.0000 0.0000 0.9206 D Electric field for dipole correction = -0.000000 -0.000000 -0.000444 Ry/Bohr/e siesta: E_KS(eV) = -92230.8783 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.529648 -4.691108 -1.283736 ---------------------------------------- Max 1.387656 Res 0.350125 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.245185 constrained Stress-tensor-Voigt (kbar): -21.51 -31.11 -13.29 0.00 -0.77 0.84 (Free)E + p*V (eV/cell) -92189.1982 Target enthalpy (eV/cell) -92230.8867 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 0.480 0.208 1.979 1.982 1.972 1.980 1.971 0.007 0.003 0.002 0.002 0.008 0.233 0.178 0.227 2 11.218 0.462 0.217 1.978 1.980 1.974 1.976 1.972 0.007 0.004 0.002 0.003 0.008 0.237 0.178 0.220 3 11.274 0.509 0.210 1.977 1.983 1.972 1.978 1.970 0.008 0.003 0.002 0.004 0.008 0.235 0.180 0.235 4 11.208 0.474 0.206 1.980 1.974 1.972 1.984 1.971 0.007 0.006 0.003 0.003 0.009 0.236 0.167 0.217 5 11.231 0.480 0.208 1.979 1.982 1.972 1.980 1.971 0.007 0.003 0.002 0.002 0.008 0.233 0.178 0.226 6 11.205 0.458 0.213 1.980 1.979 1.975 1.977 1.972 0.006 0.004 0.002 0.003 0.008 0.232 0.176 0.219 13 11.217 0.350 0.244 1.984 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 11.234 0.404 0.213 1.983 1.975 1.978 1.983 1.973 0.003 0.006 0.007 0.004 0.006 0.236 0.240 0.223 17 11.219 0.376 0.224 1.983 1.974 1.978 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.241 0.244 0.221 19 11.210 0.384 0.231 1.983 1.975 1.971 1.979 1.975 0.004 0.007 0.008 0.006 0.005 0.219 0.239 0.224 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 0.245 0.223 23 11.204 0.398 0.214 1.983 1.974 1.975 1.980 1.975 0.004 0.007 0.008 0.006 0.006 0.219 0.237 0.219 25 11.202 0.379 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 0.225 26 11.220 0.406 0.206 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.226 0.229 27 11.211 0.399 0.209 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.007 0.004 0.006 0.234 0.226 0.226 28 11.212 0.396 0.211 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.225 0.228 29 11.196 0.367 0.227 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.238 0.225 0.226 30 11.211 0.394 0.212 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.226 0.228 37 11.203 0.399 0.205 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.228 0.231 0.223 39 11.214 0.408 0.202 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.005 0.227 0.233 0.227 41 11.204 0.401 0.203 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.228 0.231 0.224 43 11.198 0.387 0.211 1.983 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.225 0.231 0.227 45 11.200 0.401 0.203 1.982 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.230 0.222 47 11.217 0.411 0.200 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.005 0.227 0.232 0.228 49 11.174 0.334 0.240 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.234 0.229 0.224 50 11.172 0.338 0.237 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 11.174 0.335 0.239 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.234 0.229 0.224 52 11.170 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 0.228 0.224 53 11.174 0.332 0.241 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.236 0.229 0.224 54 11.173 0.340 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 0.224 61 11.152 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 0.229 63 11.154 0.309 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.228 0.230 65 11.152 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 0.229 67 11.151 0.307 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.227 0.229 69 11.152 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 0.229 71 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.226 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 0.480 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 6.762 1.901 -0.052 1.696 1.815 1.661 -0.085 -0.127 -0.078 0.007 0.005 0.006 0.006 0.005 8 6.778 1.888 -0.048 1.707 1.843 1.651 -0.084 -0.136 -0.077 0.007 0.006 0.007 0.007 0.005 9 6.788 1.852 -0.038 1.764 1.796 1.683 -0.101 -0.110 -0.087 0.007 0.004 0.007 0.005 0.005 10 6.770 1.899 -0.054 1.707 1.868 1.618 -0.085 -0.135 -0.078 0.008 0.005 0.006 0.006 0.005 11 6.784 1.892 -0.050 1.699 1.854 1.661 -0.086 -0.139 -0.079 0.007 0.006 0.006 0.007 0.005 12 6.777 1.890 -0.048 1.708 1.840 1.651 -0.084 -0.135 -0.077 0.007 0.006 0.007 0.007 0.005 14 6.820 1.875 -0.052 1.726 1.735 1.815 -0.095 -0.102 -0.116 0.009 0.007 0.006 0.008 0.006 16 6.811 1.872 -0.051 1.727 1.750 1.786 -0.096 -0.103 -0.109 0.008 0.007 0.005 0.008 0.007 18 6.812 1.873 -0.050 1.734 1.736 1.792 -0.095 -0.101 -0.112 0.008 0.006 0.005 0.008 0.007 20 6.792 1.871 -0.047 1.732 1.748 1.757 -0.095 -0.103 -0.104 0.007 0.006 0.005 0.008 0.007 22 6.825 1.873 -0.053 1.727 1.741 1.815 -0.096 -0.103 -0.116 0.009 0.007 0.006 0.008 0.006 24 6.794 1.872 -0.048 1.732 1.748 1.760 -0.095 -0.103 -0.105 0.007 0.006 0.005 0.008 0.007 31 6.804 1.862 -0.043 1.765 1.737 1.762 -0.103 -0.103 -0.104 0.007 0.006 0.006 0.008 0.006 32 6.784 1.864 -0.041 1.756 1.715 1.761 -0.099 -0.100 -0.103 0.007 0.005 0.006 0.008 0.005 33 6.790 1.862 -0.041 1.760 1.729 1.754 -0.101 -0.102 -0.103 0.007 0.006 0.006 0.007 0.005 34 6.809 1.864 -0.045 1.772 1.724 1.771 -0.106 -0.099 -0.105 0.008 0.006 0.006 0.008 0.006 35 6.804 1.862 -0.043 1.765 1.738 1.761 -0.103 -0.103 -0.104 0.007 0.006 0.006 0.008 0.006 36 6.809 1.864 -0.045 1.771 1.726 1.771 -0.106 -0.101 -0.106 0.008 0.006 0.006 0.008 0.006 38 6.815 1.860 -0.043 1.754 1.754 1.769 -0.100 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 40 6.810 1.860 -0.043 1.755 1.745 1.770 -0.100 -0.103 -0.107 0.008 0.006 0.006 0.008 0.006 42 6.813 1.859 -0.043 1.753 1.753 1.768 -0.100 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.816 1.860 -0.043 1.758 1.746 1.774 -0.101 -0.103 -0.108 0.008 0.006 0.006 0.008 0.006 46 6.815 1.859 -0.043 1.750 1.758 1.768 -0.099 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 48 6.810 1.860 -0.043 1.755 1.746 1.768 -0.101 -0.103 -0.106 0.008 0.006 0.006 0.008 0.006 55 6.834 1.858 -0.045 1.770 1.755 1.781 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.832 1.858 -0.045 1.770 1.750 1.784 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 57 6.834 1.858 -0.045 1.770 1.755 1.781 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.835 1.858 -0.046 1.772 1.751 1.784 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 59 6.834 1.858 -0.045 1.769 1.756 1.781 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.830 1.858 -0.045 1.769 1.749 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 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.843 1.860 -0.048 1.768 1.779 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 1.768 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 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.843 1.860 -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 -0.100 -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 2.573 1.700 0.008 0.139 0.385 0.125 0.012 0.017 0.012 0.010 0.047 0.053 0.044 0.021 mulliken: Qtot = 867.000 cgvc: Finished line minimization 26. Mean atomic displacement = 0.0211 * Maximum dynamic memory allocated = 932 MB siesta: ============================== Begin CG move = 73 ============================== outcoor: Atomic coordinates (fractional): 1.00483942 0.66094149 0.37704307 1 1 Zn 0.50559057 0.66212724 0.37701024 1 2 Zn 1.02584950 0.32806389 0.37674626 1 3 Zn 0.46436754 0.32806430 0.37445784 1 4 Zn 1.00475358 0.99517611 0.37714845 1 5 Zn 0.50526960 0.99380937 0.37997719 1 6 Zn 0.68550485 0.65103826 0.39151992 2 7 O 0.18458745 0.66161729 0.38884745 2 8 O 0.65653231 0.32786516 0.38725892 2 9 O 0.21009091 0.32816154 0.38470176 2 10 O 0.68633290 0.99806912 0.39108378 2 11 O 0.18432135 0.99439461 0.38916845 2 12 O 0.23539320 0.15119737 0.35220320 1 13 Zn 0.43097347 0.15139274 0.34923638 2 14 O 0.73437914 0.82690762 0.35905387 1 15 Zn 0.92661757 0.82789543 0.35254444 2 16 O 0.23548557 0.82851210 0.35587289 1 17 Zn 0.43095380 0.82931824 0.35297257 2 18 O 0.73544998 0.49697539 0.35177965 1 19 Zn 0.92921410 0.48818222 0.35342951 2 20 O 0.23537422 0.50492692 0.35212806 1 21 Zn 0.43024613 0.50351778 0.34777288 2 22 O 0.73524589 0.15337913 0.35290276 1 23 Zn 0.92938951 0.16763491 0.35326849 2 24 O 0.49284230 0.15984011 0.28343035 1 25 Zn 0.98604958 0.82830222 0.28621891 1 26 Zn 0.48542472 0.82828832 0.28644442 1 27 Zn 0.98485818 0.49495463 0.28607174 1 28 Zn 0.49341250 0.49481630 0.28305253 1 29 Zn 0.98467040 0.16182032 0.28618492 1 30 Zn 0.17883047 0.16120423 0.28696030 2 31 O 0.68086618 0.82935355 0.29071032 2 32 O 0.18201827 0.82851004 0.28908355 2 33 O 0.68598042 0.49687825 0.28731408 2 34 O 0.17841873 0.49569633 0.28682776 2 35 O 0.68592766 0.16239991 0.28822094 2 36 O 0.23509662 0.99432086 0.25223374 1 37 Zn 0.43004564 0.99337201 0.25216878 2 38 O 0.73555959 0.67072503 0.25205846 1 39 Zn 0.93000170 0.66229705 0.25262574 2 40 O 0.23510490 0.66251450 0.25228789 1 41 Zn 0.43028144 0.66239457 0.25218534 2 42 O 0.73671546 0.32865539 0.25181328 1 43 Zn 0.93118950 0.32834429 0.25230478 2 44 O 0.23578694 0.32832449 0.25235763 1 45 Zn 0.43198099 0.32682812 0.25222622 2 46 O 0.73531158 0.99253499 0.25233480 1 47 Zn 0.92947994 0.99479109 0.25270747 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 0.70182738 0.37483843 0.44303485 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 0.3707 D Electric field for dipole correction = -0.000000 -0.000000 -0.000179 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.9196 -92230.9609 -92230.9693 0.0360 -3.5195 Dipole moment in unit cell = 0.0000 0.0000 5.3630 D Electric field for dipole correction = -0.000000 -0.000000 -0.002585 Ry/Bohr/e siesta: 2 -92231.4717 -92230.7753 -92230.7838 0.0986 -3.7529 Dipole moment in unit cell = 0.0000 0.0000 1.0798 D Electric field for dipole correction = -0.000000 -0.000000 -0.000520 Ry/Bohr/e siesta: 3 -92230.9073 -92230.9499 -92230.9667 0.0232 -3.5267 Dipole moment in unit cell = 0.0000 0.0000 0.9949 D Electric field for dipole correction = -0.000000 -0.000000 -0.000480 Ry/Bohr/e siesta: 4 -92230.9067 -92230.9511 -92230.9594 0.0242 -3.5245 Dipole moment in unit cell = 0.0000 0.0000 0.9450 D Electric field for dipole correction = -0.000000 -0.000000 -0.000455 Ry/Bohr/e siesta: 5 -92230.9030 -92230.9310 -92230.9393 0.0113 -3.5078 Dipole moment in unit cell = 0.0000 0.0000 0.8666 D Electric field for dipole correction = -0.000000 -0.000000 -0.000418 Ry/Bohr/e siesta: 6 -92230.9048 -92230.9182 -92230.9266 0.0088 -3.4980 Dipole moment in unit cell = 0.0000 0.0000 0.9477 D Electric field for dipole correction = -0.000000 -0.000000 -0.000457 Ry/Bohr/e siesta: 7 -92230.9031 -92230.9058 -92230.9142 0.0075 -3.5138 Dipole moment in unit cell = 0.0000 0.0000 0.8766 D Electric field for dipole correction = -0.000000 -0.000000 -0.000422 Ry/Bohr/e siesta: 8 -92230.9030 -92230.9042 -92230.9126 0.0063 -3.5147 Dipole moment in unit cell = 0.0000 0.0000 0.8633 D Electric field for dipole correction = -0.000000 -0.000000 -0.000416 Ry/Bohr/e siesta: 9 -92230.9025 -92230.9010 -92230.9094 0.0015 -3.5138 Dipole moment in unit cell = 0.0000 0.0000 0.8498 D Electric field for dipole correction = -0.000000 -0.000000 -0.000410 Ry/Bohr/e siesta: 10 -92230.9026 -92230.9008 -92230.9092 0.0006 -3.5137 Dipole moment in unit cell = 0.0000 0.0000 0.8585 D Electric field for dipole correction = -0.000000 -0.000000 -0.000414 Ry/Bohr/e siesta: 11 -92230.9025 -92230.9012 -92230.9096 0.0004 -3.5132 Dipole moment in unit cell = 0.0000 0.0000 0.8574 D Electric field for dipole correction = -0.000000 -0.000000 -0.000413 Ry/Bohr/e siesta: E_KS(eV) = -92230.9012 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.571741 -4.525098 -0.892628 ---------------------------------------- Max 1.387542 Res 0.348891 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.229479 constrained Stress-tensor-Voigt (kbar): -21.71 -31.26 -13.50 0.02 -0.80 0.74 (Free)E + p*V (eV/cell) -92188.8701 Target enthalpy (eV/cell) -92230.9096 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 0.480 0.208 1.979 1.982 1.972 1.980 1.971 0.007 0.003 0.002 0.002 0.008 0.233 0.178 0.227 2 11.217 0.462 0.216 1.978 1.980 1.974 1.977 1.972 0.007 0.004 0.002 0.003 0.008 0.237 0.177 0.220 3 11.272 0.503 0.213 1.977 1.983 1.972 1.978 1.970 0.008 0.003 0.002 0.004 0.008 0.235 0.181 0.236 4 11.200 0.466 0.208 1.979 1.974 1.972 1.984 1.971 0.007 0.006 0.002 0.003 0.009 0.235 0.166 0.217 5 11.231 0.481 0.208 1.979 1.982 1.972 1.980 1.971 0.007 0.003 0.002 0.002 0.008 0.233 0.178 0.226 6 11.205 0.459 0.213 1.980 1.979 1.975 1.978 1.972 0.006 0.004 0.002 0.003 0.008 0.232 0.175 0.220 13 11.216 0.348 0.244 1.984 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.244 0.245 0.224 15 11.234 0.405 0.212 1.983 1.975 1.978 1.983 1.973 0.003 0.006 0.007 0.004 0.006 0.236 0.240 0.223 17 11.219 0.376 0.224 1.983 1.974 1.978 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.241 0.244 0.220 19 11.210 0.380 0.234 1.983 1.975 1.970 1.979 1.975 0.004 0.007 0.007 0.006 0.006 0.219 0.240 0.225 21 11.214 0.345 0.245 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.244 0.245 0.224 23 11.203 0.395 0.216 1.983 1.974 1.974 1.980 1.975 0.004 0.007 0.008 0.006 0.006 0.219 0.237 0.220 25 11.203 0.379 0.222 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.007 0.238 0.225 0.226 26 11.219 0.403 0.208 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.226 0.230 27 11.211 0.398 0.210 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.007 0.004 0.006 0.235 0.226 0.227 28 11.211 0.395 0.211 1.982 1.974 1.977 1.981 1.975 0.005 0.005 0.006 0.004 0.006 0.237 0.225 0.228 29 11.198 0.370 0.226 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.238 0.225 0.227 30 11.212 0.396 0.211 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.226 0.228 37 11.203 0.399 0.205 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.228 0.231 0.223 39 11.213 0.407 0.203 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.005 0.227 0.233 0.227 41 11.204 0.400 0.204 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.228 0.231 0.224 43 11.198 0.388 0.211 1.983 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.225 0.231 0.227 45 11.201 0.402 0.203 1.982 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.230 0.221 47 11.217 0.410 0.202 1.984 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.005 0.227 0.233 0.228 49 11.174 0.335 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 0.224 50 11.173 0.338 0.237 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 11.173 0.335 0.240 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.234 0.229 0.224 52 11.170 0.334 0.239 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.232 0.228 0.224 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 0.236 0.229 0.224 54 11.174 0.340 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 0.224 61 11.152 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 0.229 63 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 0.227 0.228 0.230 65 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 0.229 67 11.151 0.307 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.226 0.229 69 11.152 0.308 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 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.226 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 0.480 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 6.757 1.901 -0.052 1.694 1.811 1.660 -0.084 -0.124 -0.078 0.007 0.005 0.006 0.006 0.005 8 6.778 1.888 -0.048 1.707 1.842 1.651 -0.084 -0.135 -0.077 0.007 0.006 0.007 0.007 0.005 9 6.789 1.852 -0.038 1.765 1.794 1.685 -0.102 -0.110 -0.087 0.007 0.004 0.007 0.006 0.005 10 6.773 1.898 -0.053 1.707 1.869 1.620 -0.086 -0.135 -0.079 0.008 0.005 0.006 0.006 0.005 11 6.782 1.892 -0.050 1.698 1.854 1.661 -0.085 -0.139 -0.079 0.007 0.006 0.006 0.007 0.005 12 6.777 1.890 -0.048 1.708 1.840 1.650 -0.084 -0.135 -0.076 0.007 0.006 0.007 0.007 0.005 14 6.824 1.874 -0.053 1.725 1.739 1.816 -0.095 -0.103 -0.117 0.009 0.007 0.006 0.008 0.006 16 6.810 1.872 -0.050 1.726 1.751 1.784 -0.096 -0.103 -0.109 0.008 0.006 0.005 0.008 0.007 18 6.813 1.872 -0.050 1.735 1.737 1.792 -0.095 -0.101 -0.112 0.008 0.006 0.005 0.008 0.007 20 6.792 1.871 -0.047 1.733 1.749 1.755 -0.095 -0.104 -0.103 0.007 0.006 0.005 0.008 0.007 22 6.827 1.873 -0.053 1.728 1.743 1.815 -0.096 -0.103 -0.117 0.009 0.007 0.006 0.008 0.006 24 6.794 1.872 -0.048 1.733 1.749 1.758 -0.095 -0.103 -0.105 0.007 0.006 0.005 0.008 0.007 31 6.804 1.862 -0.043 1.764 1.737 1.762 -0.103 -0.103 -0.104 0.007 0.006 0.006 0.008 0.006 32 6.784 1.864 -0.041 1.757 1.715 1.761 -0.100 -0.100 -0.102 0.007 0.005 0.006 0.008 0.005 33 6.791 1.862 -0.041 1.760 1.729 1.754 -0.101 -0.102 -0.103 0.007 0.006 0.006 0.007 0.005 34 6.807 1.864 -0.045 1.772 1.724 1.769 -0.106 -0.099 -0.105 0.008 0.006 0.006 0.008 0.006 35 6.804 1.862 -0.043 1.764 1.739 1.761 -0.103 -0.104 -0.104 0.007 0.006 0.006 0.008 0.006 36 6.808 1.864 -0.045 1.772 1.724 1.771 -0.106 -0.100 -0.106 0.008 0.006 0.006 0.008 0.006 38 6.815 1.860 -0.043 1.754 1.753 1.768 -0.100 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 40 6.811 1.860 -0.043 1.755 1.745 1.771 -0.100 -0.103 -0.107 0.008 0.006 0.006 0.008 0.006 42 6.813 1.859 -0.043 1.753 1.753 1.768 -0.100 -0.103 -0.107 0.008 0.006 0.006 0.008 0.006 44 6.816 1.860 -0.043 1.757 1.746 1.775 -0.101 -0.103 -0.108 0.008 0.006 0.006 0.008 0.006 46 6.815 1.859 -0.043 1.750 1.757 1.769 -0.099 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 48 6.810 1.860 -0.043 1.755 1.746 1.769 -0.101 -0.103 -0.106 0.008 0.006 0.006 0.008 0.006 55 6.834 1.858 -0.045 1.770 1.755 1.781 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.833 1.858 -0.046 1.771 1.750 1.784 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 57 6.834 1.858 -0.045 1.770 1.755 1.781 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.835 1.858 -0.046 1.772 1.751 1.784 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 59 6.834 1.858 -0.045 1.769 1.756 1.781 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.832 1.858 -0.045 1.770 1.749 1.784 -0.106 -0.105 -0.108 0.008 0.006 0.006 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 6.843 1.860 -0.048 1.768 1.779 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 1.860 -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 6.843 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 72 6.843 1.860 -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 1.721 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 1.643 -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 2.581 1.696 0.008 0.145 0.381 0.132 0.013 0.015 0.013 0.012 0.047 0.053 0.043 0.024 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 933 MB siesta: ============================== Begin CG move = 74 ============================== outcoor: Atomic coordinates (fractional): 1.00466772 0.66033480 0.37708229 1 1 Zn 0.50478762 0.66144186 0.37668091 1 2 Zn 1.02554902 0.32822273 0.37656647 1 3 Zn 0.46457808 0.32784688 0.37434749 1 4 Zn 1.00476449 0.99553316 0.37722512 1 5 Zn 0.50466671 0.99379420 0.37935439 1 6 Zn 0.68519278 0.64938869 0.39114201 2 7 O 0.18432598 0.66097662 0.38897975 2 8 O 0.65600202 0.32788744 0.38781432 2 9 O 0.20946039 0.32812097 0.38423505 2 10 O 0.68654941 0.99776753 0.39085846 2 11 O 0.18377086 0.99420048 0.38912773 2 12 O 0.23551366 0.15141392 0.35215831 1 13 Zn 0.43038680 0.15239523 0.34967872 2 14 O 0.73431015 0.82649101 0.35888478 1 15 Zn 0.92614782 0.82762045 0.35259984 2 16 O 0.23539900 0.82834498 0.35598128 1 17 Zn 0.42988950 0.82863175 0.35261442 2 18 O 0.73536498 0.49442541 0.35145441 1 19 Zn 0.92832581 0.48747297 0.35351071 2 20 O 0.23536359 0.50485548 0.35212483 1 21 Zn 0.42980443 0.50299832 0.34773705 2 22 O 0.73539899 0.15251581 0.35275154 1 23 Zn 0.92841867 0.16818656 0.35335488 2 24 O 0.49270526 0.15924699 0.28363871 1 25 Zn 0.98658240 0.82828651 0.28610517 1 26 Zn 0.48523885 0.82773155 0.28638173 1 27 Zn 0.98464909 0.49527875 0.28603692 1 28 Zn 0.49360061 0.49392947 0.28299753 1 29 Zn 0.98421860 0.16164887 0.28614548 1 30 Zn 0.17885565 0.16112188 0.28682155 2 31 O 0.68027641 0.82998062 0.29054729 2 32 O 0.18178322 0.82829772 0.28908579 2 33 O 0.68634977 0.49760244 0.28687875 2 34 O 0.17812415 0.49563669 0.28659944 2 35 O 0.68644213 0.16241725 0.28823450 2 36 O 0.23514646 0.99440041 0.25224045 1 37 Zn 0.42974357 0.99287723 0.25228779 2 38 O 0.73571903 0.67312207 0.25169535 1 39 Zn 0.93031197 0.66292110 0.25272269 2 40 O 0.23485759 0.66243999 0.25230604 1 41 Zn 0.42984457 0.66140549 0.25206062 2 42 O 0.73678647 0.32842211 0.25172348 1 43 Zn 0.93144596 0.32855747 0.25231487 2 44 O 0.23589799 0.32834467 0.25236930 1 45 Zn 0.43282919 0.32506894 0.25235129 2 46 O 0.73545855 0.99253989 0.25177458 1 47 Zn 0.92970523 0.99417197 0.25275302 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 0.71144277 0.38358243 0.44179403 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 0.1475 D Electric field for dipole correction = -0.000000 -0.000000 -0.000071 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.9186 -92230.9465 -92230.9549 0.0496 -3.5308 Dipole moment in unit cell = 0.0000 0.0000 6.5441 D Electric field for dipole correction = -0.000000 -0.000000 -0.003154 Ry/Bohr/e siesta: 2 -92231.9778 -92230.6831 -92230.6916 0.2717 -3.7100 Dipole moment in unit cell = 0.0000 0.0000 0.6821 D Electric field for dipole correction = -0.000000 -0.000000 -0.000329 Ry/Bohr/e siesta: 3 -92230.8987 -92230.9398 -92230.9561 0.0386 -3.5290 Dipole moment in unit cell = 0.0000 0.0000 0.8770 D Electric field for dipole correction = -0.000000 -0.000000 -0.000423 Ry/Bohr/e siesta: 4 -92230.8964 -92230.9360 -92230.9444 0.0337 -3.5306 Dipole moment in unit cell = 0.0000 0.0000 1.0374 D Electric field for dipole correction = -0.000000 -0.000000 -0.000500 Ry/Bohr/e siesta: 5 -92230.8914 -92230.9198 -92230.9282 0.0186 -3.5200 Dipole moment in unit cell = 0.0000 0.0000 0.8183 D Electric field for dipole correction = -0.000000 -0.000000 -0.000394 Ry/Bohr/e siesta: 6 -92230.8942 -92230.8959 -92230.9043 0.0152 -3.4943 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: 7 -92230.8908 -92230.8895 -92230.8980 0.0131 -3.5076 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: 8 -92230.8898 -92230.8843 -92230.8927 0.0088 -3.5184 Dipole moment in unit cell = 0.0000 0.0000 0.8324 D Electric field for dipole correction = -0.000000 -0.000000 -0.000401 Ry/Bohr/e siesta: 9 -92230.8888 -92230.8831 -92230.8915 0.0032 -3.5185 Dipole moment in unit cell = 0.0000 0.0000 0.7703 D Electric field for dipole correction = -0.000000 -0.000000 -0.000371 Ry/Bohr/e siesta: 10 -92230.8887 -92230.8834 -92230.8918 0.0009 -3.5174 Dipole moment in unit cell = 0.0000 0.0000 0.7742 D Electric field for dipole correction = -0.000000 -0.000000 -0.000373 Ry/Bohr/e siesta: 11 -92230.8886 -92230.8851 -92230.8935 0.0006 -3.5168 Dipole moment in unit cell = 0.0000 0.0000 0.7823 D Electric field for dipole correction = -0.000000 -0.000000 -0.000377 Ry/Bohr/e siesta: 12 -92230.8885 -92230.8853 -92230.8937 0.0007 -3.5167 Dipole moment in unit cell = 0.0000 0.0000 0.7825 D Electric field for dipole correction = -0.000000 -0.000000 -0.000377 Ry/Bohr/e siesta: 13 -92230.8885 -92230.8867 -92230.8952 0.0002 -3.5164 Dipole moment in unit cell = 0.0000 0.0000 0.7838 D Electric field for dipole correction = -0.000000 -0.000000 -0.000378 Ry/Bohr/e siesta: E_KS(eV) = -92230.8868 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.765125 -4.245529 -0.200475 ---------------------------------------- Max 1.387551 Res 0.355543 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.456748 constrained Stress-tensor-Voigt (kbar): -21.89 -31.50 -13.68 0.05 -0.84 0.64 (Free)E + p*V (eV/cell) -92188.4710 Target enthalpy (eV/cell) -92230.8952 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 0.480 0.209 1.979 1.982 1.972 1.980 1.970 0.007 0.003 0.002 0.003 0.008 0.233 0.178 0.227 2 11.215 0.461 0.216 1.978 1.979 1.974 1.977 1.972 0.007 0.004 0.002 0.003 0.008 0.236 0.177 0.220 3 11.269 0.496 0.216 1.977 1.983 1.972 1.977 1.970 0.008 0.003 0.002 0.004 0.008 0.234 0.182 0.237 4 11.188 0.456 0.210 1.979 1.974 1.972 1.984 1.971 0.007 0.006 0.002 0.003 0.009 0.233 0.164 0.217 5 11.231 0.481 0.207 1.979 1.982 1.972 1.980 1.970 0.007 0.003 0.002 0.003 0.008 0.233 0.178 0.225 6 11.206 0.461 0.212 1.979 1.979 1.975 1.978 1.972 0.007 0.004 0.002 0.003 0.008 0.231 0.174 0.220 13 11.214 0.346 0.245 1.984 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.243 0.245 0.224 15 11.234 0.406 0.212 1.983 1.975 1.978 1.983 1.973 0.003 0.006 0.007 0.004 0.006 0.236 0.239 0.224 17 11.218 0.375 0.224 1.983 1.974 1.978 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.241 0.243 0.220 19 11.211 0.375 0.239 1.983 1.975 1.969 1.978 1.975 0.004 0.007 0.007 0.006 0.006 0.220 0.240 0.226 21 11.214 0.344 0.246 1.983 1.972 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.244 0.245 0.224 23 11.202 0.391 0.219 1.983 1.974 1.974 1.980 1.975 0.004 0.007 0.008 0.006 0.005 0.220 0.237 0.220 25 11.204 0.380 0.222 1.980 1.974 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.007 0.238 0.225 0.226 26 11.216 0.397 0.211 1.982 1.974 1.977 1.981 1.975 0.005 0.005 0.006 0.004 0.006 0.237 0.226 0.230 27 11.211 0.396 0.211 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.235 0.226 0.227 28 11.211 0.395 0.212 1.982 1.973 1.977 1.981 1.975 0.005 0.005 0.006 0.004 0.006 0.237 0.224 0.228 29 11.200 0.373 0.225 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.238 0.224 0.227 30 11.214 0.399 0.209 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.226 0.227 37 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 0.229 0.231 0.224 39 11.213 0.406 0.204 1.983 1.975 1.974 1.981 1.976 0.004 0.006 0.007 0.005 0.005 0.227 0.232 0.227 41 11.202 0.397 0.205 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.229 0.231 0.224 43 11.199 0.388 0.211 1.983 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.226 0.231 0.227 45 11.201 0.403 0.202 1.982 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.230 0.221 47 11.217 0.408 0.204 1.984 1.975 1.974 1.981 1.976 0.003 0.006 0.007 0.005 0.005 0.227 0.233 0.228 49 11.175 0.336 0.239 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.235 0.229 0.223 50 11.174 0.339 0.237 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 0.334 0.240 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.234 0.229 0.223 52 11.170 0.334 0.239 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.232 0.228 0.224 53 11.174 0.333 0.241 1.980 1.975 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.224 54 11.174 0.340 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 0.224 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 11.155 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.227 0.229 0.230 65 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 0.229 67 11.150 0.307 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.226 0.226 0.229 69 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 71 11.152 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 0.338 0.235 1.980 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 0.169 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 0.481 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 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.751 1.899 -0.051 1.691 1.805 1.659 -0.084 -0.120 -0.077 0.007 0.005 0.006 0.006 0.005 8 6.777 1.889 -0.048 1.707 1.841 1.651 -0.084 -0.135 -0.076 0.007 0.006 0.007 0.007 0.005 9 6.785 1.851 -0.037 1.767 1.785 1.687 -0.102 -0.108 -0.087 0.007 0.004 0.006 0.006 0.005 10 6.776 1.896 -0.053 1.706 1.871 1.624 -0.086 -0.136 -0.079 0.008 0.006 0.006 0.006 0.005 11 6.780 1.892 -0.049 1.695 1.853 1.660 -0.084 -0.139 -0.080 0.007 0.006 0.007 0.007 0.005 12 6.778 1.889 -0.048 1.709 1.841 1.650 -0.084 -0.135 -0.076 0.007 0.006 0.007 0.007 0.006 14 6.829 1.874 -0.053 1.725 1.745 1.817 -0.094 -0.104 -0.117 0.009 0.007 0.006 0.008 0.006 16 6.807 1.872 -0.050 1.725 1.751 1.782 -0.096 -0.103 -0.108 0.008 0.006 0.005 0.008 0.007 18 6.814 1.872 -0.050 1.736 1.740 1.791 -0.096 -0.101 -0.112 0.008 0.006 0.005 0.008 0.007 20 6.792 1.870 -0.047 1.734 1.749 1.753 -0.095 -0.104 -0.103 0.007 0.006 0.005 0.008 0.007 22 6.829 1.873 -0.053 1.728 1.745 1.816 -0.096 -0.104 -0.117 0.009 0.007 0.006 0.008 0.006 24 6.794 1.871 -0.047 1.734 1.750 1.757 -0.096 -0.103 -0.104 0.007 0.006 0.005 0.008 0.007 31 6.803 1.862 -0.043 1.763 1.737 1.761 -0.103 -0.103 -0.104 0.007 0.006 0.006 0.008 0.005 32 6.785 1.864 -0.041 1.759 1.714 1.760 -0.100 -0.101 -0.102 0.007 0.005 0.006 0.008 0.005 33 6.791 1.862 -0.041 1.761 1.730 1.754 -0.102 -0.102 -0.102 0.007 0.006 0.006 0.008 0.005 34 6.804 1.864 -0.044 1.770 1.723 1.767 -0.106 -0.098 -0.104 0.008 0.006 0.006 0.008 0.006 35 6.804 1.862 -0.043 1.764 1.741 1.760 -0.103 -0.104 -0.104 0.007 0.006 0.006 0.008 0.006 36 6.807 1.864 -0.045 1.772 1.722 1.771 -0.106 -0.100 -0.106 0.007 0.006 0.006 0.008 0.006 38 6.815 1.860 -0.043 1.755 1.753 1.768 -0.100 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 40 6.812 1.860 -0.043 1.755 1.745 1.772 -0.100 -0.103 -0.107 0.008 0.006 0.006 0.008 0.006 42 6.812 1.859 -0.042 1.753 1.753 1.767 -0.100 -0.103 -0.107 0.008 0.006 0.006 0.008 0.006 44 6.816 1.860 -0.043 1.756 1.745 1.776 -0.101 -0.103 -0.108 0.008 0.006 0.006 0.008 0.006 46 6.815 1.859 -0.043 1.749 1.756 1.771 -0.099 -0.104 -0.109 0.008 0.007 0.006 0.008 0.006 48 6.811 1.860 -0.043 1.756 1.746 1.769 -0.101 -0.104 -0.106 0.008 0.006 0.006 0.008 0.006 55 6.834 1.858 -0.045 1.770 1.755 1.781 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.835 1.859 -0.046 1.771 1.751 1.785 -0.107 -0.105 -0.109 0.008 0.007 0.006 0.008 0.006 57 6.834 1.858 -0.045 1.770 1.755 1.781 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.836 1.858 -0.046 1.772 1.752 1.784 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 59 6.834 1.858 -0.045 1.769 1.756 1.781 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.834 1.859 -0.046 1.772 1.748 1.785 -0.107 -0.105 -0.109 0.008 0.007 0.006 0.008 0.006 62 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 64 6.843 1.860 -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 1.768 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.860 -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 6.843 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 72 6.843 1.860 -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 1.721 1.817 -0.108 -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 2.597 1.692 0.008 0.154 0.374 0.144 0.015 0.013 0.014 0.015 0.047 0.053 0.042 0.027 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 935 MB siesta: ============================== Begin CG move = 75 ============================== outcoor: Atomic coordinates (fractional): 1.00479600 0.66078806 0.37705299 1 1 Zn 0.50538750 0.66195391 0.37692695 1 2 Zn 1.02577351 0.32810406 0.37670079 1 3 Zn 0.46442079 0.32800932 0.37442993 1 4 Zn 1.00475634 0.99526640 0.37716784 1 5 Zn 0.50511713 0.99380554 0.37981969 1 6 Zn 0.68542592 0.65062109 0.39142434 2 7 O 0.18452133 0.66145527 0.38888091 2 8 O 0.65639820 0.32787079 0.38739937 2 9 O 0.20993145 0.32815128 0.38458373 2 10 O 0.68638766 0.99799285 0.39102679 2 11 O 0.18418213 0.99434552 0.38915815 2 12 O 0.23542367 0.15125214 0.35219185 1 13 Zn 0.43082510 0.15164627 0.34934825 2 14 O 0.73436170 0.82680226 0.35901110 1 15 Zn 0.92649877 0.82782589 0.35255845 2 16 O 0.23546368 0.82846983 0.35590030 1 17 Zn 0.43068464 0.82914463 0.35288200 2 18 O 0.73542848 0.49633051 0.35169740 1 19 Zn 0.92898946 0.48800285 0.35345005 2 20 O 0.23537153 0.50490886 0.35212724 1 21 Zn 0.43013443 0.50338641 0.34776382 2 22 O 0.73528461 0.15316080 0.35286452 1 23 Zn 0.92914399 0.16777442 0.35329034 2 24 O 0.49280764 0.15969011 0.28348304 1 25 Zn 0.98618433 0.82829825 0.28619014 1 26 Zn 0.48537772 0.82814751 0.28642857 1 27 Zn 0.98480530 0.49503660 0.28606294 1 28 Zn 0.49346007 0.49459202 0.28303862 1 29 Zn 0.98455614 0.16177696 0.28617495 1 30 Zn 0.17883684 0.16118340 0.28692521 2 31 O 0.68071703 0.82951213 0.29066909 2 32 O 0.18195883 0.82845635 0.28908412 2 33 O 0.68607383 0.49706140 0.28720399 2 34 O 0.17834423 0.49568125 0.28677002 2 35 O 0.68605777 0.16240429 0.28822437 2 36 O 0.23510922 0.99434098 0.25223544 1 37 Zn 0.42996925 0.99324688 0.25219888 2 38 O 0.73559992 0.67133123 0.25196663 1 39 Zn 0.93008017 0.66245487 0.25265026 2 40 O 0.23504236 0.66249566 0.25229248 1 41 Zn 0.43017096 0.66214443 0.25215380 2 42 O 0.73673342 0.32859639 0.25179057 1 43 Zn 0.93125436 0.32839820 0.25230733 2 44 O 0.23581502 0.32832959 0.25236058 1 45 Zn 0.43219550 0.32638323 0.25225785 2 46 O 0.73534875 0.99253623 0.25219312 1 47 Zn 0.92953691 0.99463452 0.25271899 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 0.70425909 0.37704977 0.44272105 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 1.6512 D Electric field for dipole correction = -0.000000 -0.000000 -0.000796 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.9341 -92230.8092 -92230.8176 0.0383 -3.5233 Dipole moment in unit cell = -0.0000 -0.0000 -5.9616 D Electric field for dipole correction = 0.000000 0.000000 0.002873 Ry/Bohr/e siesta: 2 -92232.3838 -92230.6593 -92230.6675 0.0817 -4.1412 Dipole moment in unit cell = 0.0000 0.0000 0.6446 D Electric field for dipole correction = -0.000000 -0.000000 -0.000311 Ry/Bohr/e siesta: 3 -92230.9109 -92230.8240 -92230.8326 0.0249 -3.4999 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: 4 -92230.9096 -92230.8233 -92230.8318 0.0264 -3.5014 Dipole moment in unit cell = 0.0000 0.0000 0.4138 D Electric field for dipole correction = -0.000000 -0.000000 -0.000199 Ry/Bohr/e siesta: 5 -92230.9134 -92230.8385 -92230.8470 0.0158 -3.5082 Dipole moment in unit cell = 0.0000 0.0000 0.8594 D Electric field for dipole correction = -0.000000 -0.000000 -0.000414 Ry/Bohr/e siesta: 6 -92230.9076 -92230.8701 -92230.8786 0.0094 -3.5343 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: 7 -92230.9067 -92230.8738 -92230.8822 0.0085 -3.5317 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: 8 -92230.9052 -92230.8923 -92230.9007 0.0074 -3.5136 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: 9 -92230.9048 -92230.8951 -92230.9035 0.0051 -3.5135 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: 10 -92230.9045 -92230.9007 -92230.9091 0.0009 -3.5136 Dipole moment in unit cell = 0.0000 0.0000 0.8395 D Electric field for dipole correction = -0.000000 -0.000000 -0.000405 Ry/Bohr/e siesta: 11 -92230.9044 -92230.9025 -92230.9109 0.0005 -3.5141 Dipole moment in unit cell = 0.0000 0.0000 0.8387 D Electric field for dipole correction = -0.000000 -0.000000 -0.000404 Ry/Bohr/e siesta: E_KS(eV) = -92230.9026 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.616868 -4.483231 -0.742822 ---------------------------------------- Max 1.387793 Res 0.349680 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.230835 constrained Stress-tensor-Voigt (kbar): -21.76 -31.31 -13.54 0.02 -0.82 0.72 (Free)E + p*V (eV/cell) -92188.7738 Target enthalpy (eV/cell) -92230.9110 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 0.480 0.208 1.979 1.982 1.972 1.980 1.971 0.007 0.003 0.002 0.002 0.008 0.233 0.178 0.227 2 11.217 0.462 0.216 1.978 1.980 1.974 1.977 1.972 0.007 0.004 0.002 0.003 0.008 0.237 0.177 0.220 3 11.272 0.501 0.213 1.977 1.983 1.972 1.978 1.970 0.008 0.003 0.002 0.004 0.008 0.235 0.181 0.236 4 11.196 0.463 0.208 1.979 1.974 1.972 1.984 1.971 0.007 0.006 0.002 0.003 0.009 0.234 0.165 0.217 5 11.231 0.481 0.207 1.979 1.982 1.972 1.980 1.971 0.007 0.003 0.002 0.002 0.008 0.233 0.178 0.226 6 11.205 0.460 0.212 1.980 1.979 1.975 1.978 1.972 0.006 0.004 0.002 0.003 0.008 0.232 0.175 0.220 13 11.215 0.347 0.244 1.984 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.244 0.245 0.224 15 11.234 0.406 0.212 1.983 1.975 1.978 1.983 1.973 0.003 0.006 0.007 0.004 0.006 0.236 0.239 0.223 17 11.219 0.376 0.224 1.983 1.974 1.978 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.241 0.244 0.220 19 11.211 0.379 0.235 1.983 1.975 1.970 1.979 1.975 0.004 0.007 0.007 0.006 0.006 0.219 0.240 0.225 21 11.214 0.345 0.245 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.244 0.245 0.224 23 11.203 0.394 0.217 1.983 1.974 1.974 1.980 1.975 0.004 0.007 0.008 0.006 0.006 0.219 0.237 0.220 25 11.203 0.379 0.222 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.007 0.238 0.225 0.226 26 11.218 0.401 0.209 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.226 0.230 27 11.211 0.397 0.210 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.235 0.226 0.227 28 11.211 0.395 0.211 1.982 1.973 1.977 1.981 1.975 0.005 0.005 0.006 0.004 0.006 0.237 0.225 0.228 29 11.199 0.371 0.226 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.238 0.225 0.227 30 11.212 0.397 0.210 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.226 0.228 37 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 0.228 0.231 0.224 39 11.213 0.407 0.203 1.983 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.005 0.227 0.232 0.227 41 11.203 0.399 0.205 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.228 0.231 0.224 43 11.198 0.388 0.211 1.983 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.225 0.231 0.227 45 11.201 0.402 0.203 1.982 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.230 0.221 47 11.217 0.409 0.202 1.984 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.005 0.227 0.233 0.228 49 11.174 0.335 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 0.224 50 11.173 0.339 0.237 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 11.173 0.334 0.240 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.234 0.229 0.224 52 11.170 0.334 0.239 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.232 0.228 0.224 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 0.236 0.229 0.224 54 11.174 0.340 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 0.224 61 11.152 0.308 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 11.155 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.227 0.228 0.230 65 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 0.229 67 11.151 0.307 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.226 0.229 69 11.152 0.308 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 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 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 0.169 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 0.481 0.191 1.981 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 6.756 1.901 -0.052 1.693 1.810 1.660 -0.084 -0.123 -0.078 0.007 0.005 0.006 0.006 0.005 8 6.777 1.889 -0.048 1.707 1.842 1.651 -0.084 -0.135 -0.077 0.007 0.006 0.007 0.007 0.005 9 6.788 1.852 -0.038 1.766 1.793 1.686 -0.102 -0.109 -0.087 0.007 0.004 0.007 0.006 0.005 10 6.773 1.897 -0.053 1.707 1.870 1.621 -0.086 -0.135 -0.079 0.008 0.006 0.006 0.006 0.005 11 6.782 1.892 -0.050 1.697 1.853 1.661 -0.085 -0.139 -0.079 0.007 0.006 0.006 0.007 0.005 12 6.777 1.890 -0.048 1.708 1.840 1.650 -0.084 -0.135 -0.076 0.007 0.006 0.007 0.007 0.005 14 6.825 1.875 -0.053 1.725 1.741 1.816 -0.095 -0.103 -0.117 0.009 0.007 0.006 0.008 0.006 16 6.809 1.872 -0.050 1.726 1.751 1.783 -0.096 -0.103 -0.108 0.008 0.006 0.005 0.008 0.007 18 6.813 1.872 -0.050 1.735 1.738 1.791 -0.095 -0.101 -0.112 0.008 0.006 0.005 0.008 0.007 20 6.792 1.871 -0.047 1.733 1.749 1.755 -0.095 -0.104 -0.103 0.007 0.006 0.005 0.008 0.007 22 6.828 1.873 -0.053 1.728 1.743 1.816 -0.096 -0.103 -0.117 0.009 0.007 0.006 0.008 0.006 24 6.794 1.871 -0.048 1.733 1.749 1.758 -0.096 -0.103 -0.105 0.007 0.006 0.005 0.008 0.007 31 6.803 1.862 -0.043 1.764 1.737 1.762 -0.103 -0.103 -0.104 0.007 0.006 0.006 0.008 0.006 32 6.784 1.864 -0.041 1.758 1.715 1.761 -0.100 -0.101 -0.102 0.007 0.005 0.006 0.008 0.005 33 6.791 1.862 -0.041 1.761 1.729 1.754 -0.101 -0.102 -0.102 0.007 0.006 0.006 0.008 0.005 34 6.806 1.864 -0.044 1.771 1.724 1.768 -0.106 -0.099 -0.105 0.008 0.006 0.006 0.008 0.006 35 6.804 1.862 -0.043 1.764 1.739 1.760 -0.103 -0.104 -0.104 0.007 0.006 0.006 0.008 0.006 36 6.808 1.864 -0.045 1.772 1.724 1.771 -0.106 -0.100 -0.106 0.008 0.006 0.006 0.008 0.006 38 6.815 1.860 -0.043 1.754 1.753 1.768 -0.100 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 40 6.811 1.860 -0.043 1.755 1.745 1.771 -0.100 -0.103 -0.107 0.008 0.006 0.006 0.008 0.006 42 6.812 1.859 -0.043 1.753 1.753 1.768 -0.100 -0.103 -0.107 0.008 0.006 0.006 0.008 0.006 44 6.816 1.860 -0.043 1.757 1.745 1.775 -0.101 -0.103 -0.108 0.008 0.006 0.006 0.008 0.006 46 6.815 1.859 -0.043 1.750 1.757 1.770 -0.099 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 48 6.810 1.860 -0.043 1.755 1.746 1.769 -0.101 -0.103 -0.106 0.008 0.006 0.006 0.008 0.006 55 6.834 1.858 -0.045 1.770 1.755 1.781 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.834 1.858 -0.046 1.771 1.750 1.784 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 57 6.834 1.858 -0.045 1.770 1.755 1.781 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.835 1.858 -0.046 1.772 1.752 1.784 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 59 6.834 1.858 -0.045 1.769 1.756 1.781 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.832 1.858 -0.046 1.771 1.749 1.784 -0.106 -0.105 -0.108 0.008 0.007 0.006 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 6.843 1.860 -0.048 1.768 1.779 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 1.860 -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 6.843 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 72 6.843 1.860 -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 1.721 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 1.643 -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 2.584 1.694 0.008 0.147 0.379 0.134 0.014 0.014 0.013 0.013 0.047 0.053 0.043 0.025 mulliken: Qtot = 867.000 cgvc: Finished line minimization 27. Mean atomic displacement = 0.0287 * Maximum dynamic memory allocated = 936 MB siesta: ============================== Begin CG move = 76 ============================== outcoor: Atomic coordinates (fractional): 1.00437215 0.66034220 0.37694672 1 1 Zn 0.50589783 0.66167564 0.37696617 1 2 Zn 1.02495716 0.32787154 0.37663412 1 3 Zn 0.46417388 0.32855517 0.37446699 1 4 Zn 1.00409033 0.99552588 0.37694450 1 5 Zn 0.50566631 0.99395904 0.37964134 1 6 Zn 0.68520661 0.64905669 0.39091607 2 7 O 0.18411894 0.66107552 0.38897035 2 8 O 0.65788197 0.32773796 0.38802664 2 9 O 0.20857529 0.32814922 0.38422129 2 10 O 0.68619815 0.99720068 0.39074712 2 11 O 0.18396765 0.99477085 0.38910195 2 12 O 0.23522331 0.15114477 0.35206374 1 13 Zn 0.43042560 0.15128442 0.34904874 2 14 O 0.73450088 0.82627110 0.35901466 1 15 Zn 0.92665445 0.82759406 0.35247101 2 16 O 0.23488448 0.82783096 0.35584102 1 17 Zn 0.42971862 0.82840393 0.35242743 2 18 O 0.73497365 0.49407195 0.35146424 1 19 Zn 0.92902695 0.48742489 0.35346065 2 20 O 0.23493327 0.50477479 0.35192630 1 21 Zn 0.42968430 0.50306502 0.34774445 2 22 O 0.73515136 0.15220138 0.35286436 1 23 Zn 0.92905303 0.16820040 0.35341273 2 24 O 0.49311119 0.15911643 0.28365408 1 25 Zn 0.98638068 0.82842132 0.28640867 1 26 Zn 0.48484173 0.82753668 0.28637455 1 27 Zn 0.98426439 0.49511792 0.28607714 1 28 Zn 0.49373286 0.49508145 0.28275883 1 29 Zn 0.98465205 0.16159471 0.28616216 1 30 Zn 0.17869613 0.16123379 0.28700910 2 31 O 0.67994089 0.83057283 0.29073429 2 32 O 0.18137272 0.82835150 0.28906258 2 33 O 0.68652838 0.49769797 0.28671077 2 34 O 0.17822099 0.49536747 0.28684463 2 35 O 0.68585314 0.16238267 0.28812395 2 36 O 0.23489166 0.99400548 0.25233621 1 37 Zn 0.43042355 0.99315896 0.25217209 2 38 O 0.73580806 0.67146539 0.25217377 1 39 Zn 0.93021456 0.66281899 0.25265208 2 40 O 0.23502262 0.66255004 0.25230156 1 41 Zn 0.43040828 0.66168043 0.25206006 2 42 O 0.73697173 0.32856234 0.25184878 1 43 Zn 0.93103779 0.32853904 0.25240923 2 44 O 0.23523804 0.32825900 0.25226796 1 45 Zn 0.43228542 0.32598419 0.25232616 2 46 O 0.73557248 0.99332051 0.25209586 1 47 Zn 0.92987992 0.99420977 0.25264495 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 0.71330214 0.38599844 0.44144941 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 0.4791 D Electric field for dipole correction = -0.000000 -0.000000 -0.000231 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.9448 -92230.9694 -92230.9778 0.0380 -3.5214 Dipole moment in unit cell = 0.0000 0.0000 3.6892 D Electric field for dipole correction = -0.000000 -0.000000 -0.001778 Ry/Bohr/e siesta: 2 -92231.1883 -92230.8672 -92230.8756 0.0478 -3.6810 Dipole moment in unit cell = 0.0000 0.0000 1.1522 D Electric field for dipole correction = -0.000000 -0.000000 -0.000555 Ry/Bohr/e siesta: 3 -92230.9368 -92230.9591 -92230.9673 0.0241 -3.5333 Dipole moment in unit cell = 0.0000 0.0000 1.2010 D Electric field for dipole correction = -0.000000 -0.000000 -0.000579 Ry/Bohr/e siesta: 4 -92230.9377 -92230.9584 -92230.9667 0.0234 -3.5350 Dipole moment in unit cell = 0.0000 0.0000 0.9919 D Electric field for dipole correction = -0.000000 -0.000000 -0.000478 Ry/Bohr/e siesta: 5 -92230.9348 -92230.9343 -92230.9426 0.0110 -3.5120 Dipole moment in unit cell = 0.0000 0.0000 0.7735 D Electric field for dipole correction = -0.000000 -0.000000 -0.000373 Ry/Bohr/e siesta: 6 -92230.9349 -92230.9328 -92230.9412 0.0119 -3.5054 Dipole moment in unit cell = 0.0000 0.0000 0.8858 D Electric field for dipole correction = -0.000000 -0.000000 -0.000427 Ry/Bohr/e siesta: 7 -92230.9310 -92230.9280 -92230.9365 0.0070 -3.5196 Dipole moment in unit cell = 0.0000 0.0000 0.8241 D Electric field for dipole correction = -0.000000 -0.000000 -0.000397 Ry/Bohr/e siesta: 8 -92230.9310 -92230.9271 -92230.9355 0.0056 -3.5200 Dipole moment in unit cell = 0.0000 0.0000 0.8002 D Electric field for dipole correction = -0.000000 -0.000000 -0.000386 Ry/Bohr/e siesta: 9 -92230.9301 -92230.9268 -92230.9352 0.0014 -3.5188 Dipole moment in unit cell = 0.0000 0.0000 0.7984 D Electric field for dipole correction = -0.000000 -0.000000 -0.000385 Ry/Bohr/e siesta: 10 -92230.9301 -92230.9268 -92230.9353 0.0015 -3.5188 Dipole moment in unit cell = 0.0000 0.0000 0.8043 D Electric field for dipole correction = -0.000000 -0.000000 -0.000388 Ry/Bohr/e siesta: 11 -92230.9302 -92230.9282 -92230.9366 0.0005 -3.5191 Dipole moment in unit cell = 0.0000 0.0000 0.8104 D Electric field for dipole correction = -0.000000 -0.000000 -0.000391 Ry/Bohr/e siesta: E_KS(eV) = -92230.9283 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.062886 -4.110215 -0.449714 ---------------------------------------- Max 1.386421 Res 0.349813 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.203184 constrained Stress-tensor-Voigt (kbar): -21.82 -31.32 -13.91 0.03 -0.62 0.73 (Free)E + p*V (eV/cell) -92188.5353 Target enthalpy (eV/cell) -92230.9367 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 0.478 0.210 1.979 1.982 1.972 1.980 1.970 0.007 0.003 0.002 0.002 0.008 0.233 0.178 0.227 2 11.217 0.464 0.216 1.978 1.980 1.974 1.976 1.972 0.007 0.004 0.002 0.003 0.008 0.237 0.177 0.220 3 11.265 0.490 0.218 1.977 1.983 1.971 1.977 1.969 0.008 0.003 0.002 0.004 0.009 0.234 0.183 0.237 4 11.199 0.472 0.203 1.980 1.974 1.973 1.985 1.971 0.007 0.006 0.002 0.003 0.009 0.234 0.163 0.216 5 11.231 0.481 0.208 1.979 1.982 1.972 1.981 1.971 0.007 0.003 0.002 0.002 0.008 0.233 0.178 0.226 6 11.207 0.463 0.212 1.980 1.980 1.975 1.978 1.972 0.006 0.004 0.002 0.003 0.008 0.232 0.175 0.219 13 11.213 0.344 0.246 1.984 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 11.232 0.404 0.213 1.982 1.975 1.978 1.983 1.973 0.003 0.006 0.007 0.004 0.006 0.235 0.239 0.224 17 11.220 0.378 0.223 1.983 1.974 1.978 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.241 0.243 0.221 19 11.211 0.374 0.241 1.983 1.975 1.969 1.979 1.975 0.004 0.007 0.007 0.006 0.006 0.220 0.240 0.226 21 11.213 0.343 0.246 1.983 1.973 1.977 1.982 1.973 0.002 0.006 0.007 0.003 0.005 0.244 0.245 0.223 23 11.203 0.394 0.218 1.983 1.974 1.975 1.980 1.975 0.004 0.007 0.008 0.006 0.006 0.219 0.237 0.220 25 11.201 0.375 0.224 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.238 0.225 0.225 26 11.215 0.396 0.211 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.226 0.230 27 11.209 0.393 0.212 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.235 0.227 0.227 28 11.211 0.395 0.212 1.982 1.973 1.977 1.981 1.975 0.005 0.005 0.006 0.004 0.006 0.237 0.224 0.228 29 11.199 0.371 0.226 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.239 0.225 0.226 30 11.214 0.398 0.210 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.226 0.228 37 11.204 0.401 0.204 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.228 0.231 0.224 39 11.213 0.407 0.203 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.233 0.227 41 11.204 0.400 0.204 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.228 0.231 0.223 43 11.197 0.385 0.213 1.983 1.975 1.975 1.981 1.975 0.004 0.006 0.006 0.005 0.006 0.225 0.231 0.227 45 11.201 0.403 0.203 1.982 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.230 0.221 47 11.216 0.408 0.203 1.984 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.005 0.227 0.233 0.228 49 11.173 0.334 0.240 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.234 0.229 0.223 50 11.173 0.338 0.237 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 11.172 0.333 0.240 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.234 0.229 0.224 52 11.171 0.335 0.239 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 53 11.175 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 0.229 0.224 54 11.173 0.339 0.237 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 61 11.152 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 0.229 63 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 0.227 0.228 0.230 65 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 0.229 67 11.151 0.307 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.226 0.229 69 11.152 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 0.229 71 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 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 0.480 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 6.754 1.898 -0.051 1.692 1.806 1.660 -0.085 -0.120 -0.077 0.007 0.005 0.006 0.006 0.005 8 6.776 1.889 -0.048 1.708 1.840 1.651 -0.084 -0.135 -0.076 0.007 0.006 0.007 0.007 0.005 9 6.785 1.852 -0.038 1.765 1.786 1.689 -0.102 -0.108 -0.087 0.007 0.004 0.006 0.005 0.005 10 6.776 1.896 -0.053 1.708 1.871 1.624 -0.086 -0.136 -0.079 0.008 0.006 0.006 0.006 0.005 11 6.784 1.891 -0.049 1.697 1.856 1.661 -0.085 -0.139 -0.079 0.007 0.006 0.007 0.007 0.005 12 6.775 1.890 -0.048 1.707 1.840 1.649 -0.084 -0.135 -0.076 0.007 0.006 0.007 0.007 0.005 14 6.824 1.875 -0.053 1.726 1.740 1.815 -0.095 -0.103 -0.117 0.009 0.007 0.006 0.008 0.006 16 6.811 1.872 -0.050 1.726 1.752 1.785 -0.096 -0.103 -0.109 0.008 0.007 0.005 0.008 0.007 18 6.810 1.872 -0.050 1.737 1.735 1.788 -0.096 -0.100 -0.111 0.008 0.006 0.005 0.008 0.007 20 6.792 1.870 -0.047 1.733 1.749 1.756 -0.095 -0.104 -0.103 0.007 0.006 0.005 0.008 0.007 22 6.826 1.874 -0.053 1.726 1.743 1.814 -0.095 -0.103 -0.116 0.009 0.007 0.006 0.008 0.006 24 6.796 1.871 -0.048 1.733 1.751 1.760 -0.095 -0.104 -0.105 0.007 0.006 0.005 0.008 0.007 31 6.804 1.862 -0.044 1.765 1.738 1.761 -0.103 -0.103 -0.104 0.007 0.006 0.006 0.008 0.006 32 6.783 1.864 -0.041 1.758 1.714 1.760 -0.100 -0.100 -0.102 0.007 0.005 0.006 0.008 0.005 33 6.793 1.862 -0.042 1.761 1.731 1.755 -0.102 -0.102 -0.102 0.007 0.006 0.006 0.008 0.005 34 6.808 1.864 -0.045 1.770 1.725 1.770 -0.106 -0.099 -0.105 0.008 0.006 0.006 0.008 0.006 35 6.804 1.862 -0.043 1.764 1.739 1.761 -0.103 -0.103 -0.104 0.007 0.006 0.006 0.008 0.006 36 6.809 1.864 -0.045 1.772 1.724 1.772 -0.106 -0.101 -0.106 0.008 0.006 0.006 0.008 0.006 38 6.814 1.860 -0.043 1.754 1.753 1.769 -0.100 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 40 6.811 1.860 -0.043 1.755 1.744 1.771 -0.100 -0.103 -0.107 0.008 0.006 0.006 0.008 0.006 42 6.815 1.859 -0.043 1.753 1.754 1.769 -0.100 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.816 1.860 -0.043 1.757 1.747 1.775 -0.101 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 46 6.812 1.859 -0.043 1.748 1.756 1.769 -0.099 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 48 6.810 1.860 -0.043 1.756 1.745 1.769 -0.101 -0.103 -0.106 0.008 0.006 0.006 0.008 0.006 55 6.834 1.858 -0.045 1.770 1.755 1.781 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.833 1.858 -0.046 1.770 1.751 1.784 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 57 6.834 1.858 -0.045 1.770 1.755 1.781 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.835 1.858 -0.046 1.772 1.752 1.784 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 59 6.834 1.858 -0.045 1.770 1.756 1.781 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.833 1.858 -0.046 1.771 1.749 1.785 -0.106 -0.105 -0.109 0.008 0.007 0.006 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 6.843 1.860 -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 1.768 1.781 1.772 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.860 -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 6.843 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 72 6.843 1.860 -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 -0.100 -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 1.721 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 1.643 -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 2.597 1.686 0.008 0.156 0.374 0.145 0.016 0.012 0.014 0.016 0.047 0.053 0.043 0.028 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 938 MB siesta: ============================== Begin CG move = 77 ============================== outcoor: Atomic coordinates (fractional): 1.00438273 0.66035333 0.37694937 1 1 Zn 0.50588509 0.66168259 0.37696519 1 2 Zn 1.02497753 0.32787734 0.37663579 1 3 Zn 0.46418004 0.32854155 0.37446606 1 4 Zn 1.00410695 0.99551940 0.37695007 1 5 Zn 0.50565260 0.99395521 0.37964579 1 6 Zn 0.68521209 0.64909573 0.39092876 2 7 O 0.18412898 0.66108499 0.38896812 2 8 O 0.65784494 0.32774127 0.38801099 2 9 O 0.20860913 0.32814927 0.38423034 2 10 O 0.68620288 0.99722045 0.39075410 2 11 O 0.18397300 0.99476024 0.38910336 2 12 O 0.23522831 0.15114745 0.35206693 1 13 Zn 0.43043557 0.15129345 0.34905622 2 14 O 0.73449740 0.82628435 0.35901457 1 15 Zn 0.92665056 0.82759984 0.35247319 2 16 O 0.23489893 0.82784690 0.35584250 1 17 Zn 0.42974273 0.82842241 0.35243878 2 18 O 0.73498500 0.49412830 0.35147006 1 19 Zn 0.92902601 0.48743931 0.35346039 2 20 O 0.23494420 0.50477814 0.35193132 1 21 Zn 0.42969553 0.50307304 0.34774494 2 22 O 0.73515468 0.15222532 0.35286436 1 23 Zn 0.92905530 0.16818977 0.35340968 2 24 O 0.49310361 0.15913074 0.28364981 1 25 Zn 0.98637579 0.82841824 0.28640321 1 26 Zn 0.48485510 0.82755192 0.28637590 1 27 Zn 0.98427788 0.49511590 0.28607678 1 28 Zn 0.49372605 0.49506924 0.28276581 1 29 Zn 0.98464966 0.16159926 0.28616248 1 30 Zn 0.17869964 0.16123253 0.28700701 2 31 O 0.67996026 0.83054636 0.29073266 2 32 O 0.18138735 0.82835412 0.28906312 2 33 O 0.68651704 0.49768208 0.28672307 2 34 O 0.17822406 0.49537530 0.28684276 2 35 O 0.68585824 0.16238321 0.28812646 2 36 O 0.23489709 0.99401385 0.25233370 1 37 Zn 0.43041221 0.99316116 0.25217276 2 38 O 0.73580287 0.67146204 0.25216860 1 39 Zn 0.93021120 0.66280991 0.25265204 2 40 O 0.23502312 0.66254868 0.25230133 1 41 Zn 0.43040236 0.66169201 0.25206240 2 42 O 0.73696579 0.32856319 0.25184732 1 43 Zn 0.93104319 0.32853553 0.25240669 2 44 O 0.23525244 0.32826076 0.25227027 1 45 Zn 0.43228318 0.32599415 0.25232446 2 46 O 0.73556690 0.99330094 0.25209829 1 47 Zn 0.92987136 0.99422037 0.25264680 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 0.71307648 0.38577514 0.44148114 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 0.8247 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 -92230.9301 -92230.9266 -92230.9350 0.0145 -3.5180 Dipole moment in unit cell = 0.0000 0.0000 0.6197 D Electric field for dipole correction = -0.000000 -0.000000 -0.000299 Ry/Bohr/e siesta: 2 -92230.9317 -92230.9303 -92230.9387 0.0033 -3.5126 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: 3 -92230.9302 -92230.9274 -92230.9358 0.0118 -3.5170 Dipole moment in unit cell = 0.0000 0.0000 0.7783 D Electric field for dipole correction = -0.000000 -0.000000 -0.000375 Ry/Bohr/e siesta: 4 -92230.9303 -92230.9293 -92230.9377 0.0040 -3.5167 Dipole moment in unit cell = 0.0000 0.0000 0.8036 D Electric field for dipole correction = -0.000000 -0.000000 -0.000387 Ry/Bohr/e siesta: 5 -92230.9301 -92230.9299 -92230.9383 0.0008 -3.5175 Dipole moment in unit cell = 0.0000 0.0000 0.8027 D Electric field for dipole correction = -0.000000 -0.000000 -0.000387 Ry/Bohr/e siesta: 6 -92230.9302 -92230.9301 -92230.9386 0.0002 -3.5176 Dipole moment in unit cell = 0.0000 0.0000 0.8055 D Electric field for dipole correction = -0.000000 -0.000000 -0.000388 Ry/Bohr/e siesta: E_KS(eV) = -92230.9301 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.061385 -4.117643 -0.453927 ---------------------------------------- Max 1.386714 Res 0.349725 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.199989 constrained Stress-tensor-Voigt (kbar): -21.80 -31.32 -13.90 0.03 -0.63 0.73 (Free)E + p*V (eV/cell) -92188.5546 Target enthalpy (eV/cell) -92230.9386 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 0.478 0.210 1.979 1.982 1.972 1.980 1.970 0.007 0.003 0.002 0.002 0.008 0.233 0.178 0.227 2 11.217 0.464 0.216 1.978 1.980 1.974 1.977 1.972 0.007 0.004 0.002 0.003 0.008 0.237 0.177 0.220 3 11.265 0.490 0.218 1.977 1.983 1.971 1.977 1.970 0.008 0.003 0.002 0.004 0.008 0.234 0.183 0.237 4 11.198 0.471 0.203 1.980 1.974 1.973 1.985 1.971 0.007 0.006 0.002 0.003 0.009 0.234 0.163 0.216 5 11.231 0.481 0.208 1.979 1.982 1.972 1.981 1.971 0.007 0.003 0.002 0.002 0.008 0.233 0.178 0.226 6 11.207 0.463 0.212 1.980 1.980 1.975 1.978 1.972 0.006 0.004 0.002 0.003 0.008 0.232 0.175 0.219 13 11.213 0.344 0.246 1.984 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 11.233 0.404 0.213 1.982 1.975 1.978 1.983 1.973 0.003 0.006 0.007 0.004 0.006 0.235 0.239 0.224 17 11.220 0.377 0.223 1.983 1.974 1.978 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.242 0.243 0.221 19 11.212 0.374 0.240 1.983 1.975 1.969 1.979 1.975 0.004 0.007 0.007 0.006 0.006 0.220 0.240 0.226 21 11.213 0.343 0.246 1.984 1.973 1.977 1.982 1.973 0.002 0.006 0.007 0.003 0.005 0.244 0.245 0.223 23 11.203 0.394 0.218 1.983 1.974 1.975 1.980 1.975 0.004 0.007 0.008 0.006 0.006 0.219 0.237 0.220 25 11.201 0.375 0.224 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.238 0.225 0.225 26 11.215 0.396 0.211 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.226 0.230 27 11.209 0.393 0.212 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.235 0.227 0.227 28 11.211 0.395 0.212 1.982 1.973 1.977 1.981 1.975 0.005 0.005 0.006 0.004 0.006 0.237 0.224 0.228 29 11.199 0.371 0.226 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.239 0.225 0.226 30 11.214 0.398 0.210 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.226 0.228 37 11.204 0.401 0.204 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.228 0.231 0.224 39 11.213 0.407 0.203 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.233 0.227 41 11.204 0.400 0.204 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.228 0.231 0.223 43 11.197 0.385 0.213 1.983 1.975 1.975 1.981 1.975 0.004 0.006 0.006 0.005 0.006 0.225 0.231 0.227 45 11.200 0.403 0.203 1.982 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.230 0.221 47 11.216 0.408 0.203 1.984 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.005 0.227 0.233 0.228 49 11.173 0.334 0.240 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.234 0.229 0.223 50 11.173 0.338 0.237 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 11.172 0.333 0.240 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.234 0.229 0.224 52 11.171 0.335 0.239 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 53 11.175 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 0.229 0.224 54 11.173 0.339 0.237 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 61 11.152 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 0.229 63 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 0.227 0.228 0.230 65 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 0.229 67 11.151 0.307 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.226 0.229 69 11.152 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 0.229 71 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 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 0.480 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 6.754 1.898 -0.051 1.693 1.806 1.661 -0.085 -0.120 -0.077 0.007 0.005 0.006 0.006 0.005 8 6.776 1.889 -0.048 1.707 1.840 1.651 -0.084 -0.135 -0.076 0.007 0.006 0.007 0.007 0.005 9 6.785 1.852 -0.038 1.765 1.787 1.689 -0.102 -0.108 -0.087 0.007 0.004 0.006 0.005 0.005 10 6.776 1.896 -0.053 1.707 1.871 1.623 -0.086 -0.136 -0.079 0.008 0.006 0.006 0.006 0.005 11 6.784 1.891 -0.049 1.697 1.856 1.661 -0.085 -0.139 -0.079 0.007 0.006 0.007 0.007 0.005 12 6.775 1.890 -0.048 1.707 1.840 1.649 -0.084 -0.135 -0.076 0.007 0.006 0.007 0.007 0.005 14 6.824 1.875 -0.053 1.726 1.740 1.815 -0.095 -0.103 -0.117 0.009 0.007 0.006 0.008 0.006 16 6.811 1.872 -0.050 1.726 1.752 1.785 -0.096 -0.103 -0.109 0.008 0.007 0.005 0.008 0.007 18 6.810 1.872 -0.050 1.736 1.735 1.788 -0.096 -0.100 -0.111 0.008 0.006 0.005 0.008 0.007 20 6.792 1.871 -0.047 1.733 1.749 1.756 -0.095 -0.104 -0.104 0.007 0.006 0.005 0.008 0.007 22 6.826 1.874 -0.053 1.726 1.743 1.814 -0.095 -0.103 -0.116 0.009 0.007 0.006 0.008 0.006 24 6.796 1.871 -0.048 1.733 1.751 1.760 -0.095 -0.104 -0.105 0.007 0.006 0.005 0.008 0.007 31 6.804 1.862 -0.044 1.765 1.738 1.761 -0.103 -0.103 -0.104 0.007 0.006 0.006 0.008 0.006 32 6.783 1.864 -0.041 1.758 1.714 1.760 -0.100 -0.100 -0.102 0.007 0.005 0.006 0.008 0.005 33 6.793 1.862 -0.042 1.761 1.731 1.755 -0.102 -0.102 -0.102 0.007 0.006 0.006 0.008 0.005 34 6.808 1.864 -0.045 1.770 1.725 1.770 -0.106 -0.099 -0.105 0.008 0.006 0.006 0.008 0.006 35 6.804 1.862 -0.043 1.764 1.739 1.761 -0.103 -0.103 -0.104 0.007 0.006 0.006 0.008 0.006 36 6.809 1.864 -0.045 1.772 1.724 1.772 -0.106 -0.101 -0.106 0.008 0.006 0.006 0.008 0.006 38 6.814 1.860 -0.043 1.754 1.753 1.769 -0.100 -0.103 -0.108 0.008 0.006 0.006 0.008 0.006 40 6.811 1.860 -0.043 1.755 1.744 1.771 -0.100 -0.103 -0.107 0.008 0.006 0.006 0.008 0.006 42 6.815 1.859 -0.043 1.753 1.754 1.769 -0.100 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.816 1.860 -0.043 1.757 1.747 1.775 -0.101 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 46 6.812 1.859 -0.043 1.748 1.756 1.769 -0.099 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 48 6.810 1.860 -0.043 1.756 1.745 1.769 -0.101 -0.103 -0.106 0.008 0.006 0.006 0.008 0.006 55 6.834 1.858 -0.045 1.770 1.755 1.781 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.833 1.858 -0.046 1.770 1.751 1.784 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 57 6.834 1.858 -0.045 1.770 1.755 1.781 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.835 1.858 -0.046 1.772 1.752 1.784 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 59 6.834 1.858 -0.045 1.770 1.756 1.781 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.833 1.858 -0.046 1.771 1.749 1.785 -0.106 -0.105 -0.109 0.008 0.007 0.006 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 6.843 1.860 -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 1.768 1.781 1.772 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.860 -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 6.843 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 72 6.843 1.860 -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 -0.100 -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 1.721 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 1.643 -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 2.597 1.687 0.008 0.156 0.374 0.145 0.016 0.012 0.014 0.015 0.047 0.053 0.043 0.028 mulliken: Qtot = 867.000 cgvc: Finished line minimization 28. Mean atomic displacement = 0.0280 * Maximum dynamic memory allocated = 939 MB siesta: ============================== Begin CG move = 78 ============================== outcoor: Atomic coordinates (fractional): 1.00444496 0.66018377 0.37690296 1 1 Zn 0.50527611 0.66230618 0.37698895 1 2 Zn 1.02486648 0.32757461 0.37693464 1 3 Zn 0.46465705 0.32758541 0.37462958 1 4 Zn 1.00448113 0.99549689 0.37679312 1 5 Zn 0.50501260 0.99320309 0.37966500 1 6 Zn 0.68612277 0.64767146 0.39063257 2 7 O 0.18350441 0.66089536 0.38896735 2 8 O 0.65935367 0.32709121 0.38825133 2 9 O 0.20726556 0.32811675 0.38405332 2 10 O 0.68628230 0.99582156 0.39067093 2 11 O 0.18349425 0.99483921 0.38891806 2 12 O 0.23498312 0.15090625 0.35206368 1 13 Zn 0.43071487 0.15100684 0.34862477 2 14 O 0.73476571 0.82557660 0.35894930 1 15 Zn 0.92690232 0.82741514 0.35236947 2 16 O 0.23450630 0.82779565 0.35588394 1 17 Zn 0.42971439 0.82815462 0.35239381 2 18 O 0.73511492 0.49372565 0.35091719 1 19 Zn 0.92897636 0.48750114 0.35331764 2 20 O 0.23470451 0.50485341 0.35185878 1 21 Zn 0.42963748 0.50365605 0.34764194 2 22 O 0.73508664 0.15222104 0.35290953 1 23 Zn 0.92887577 0.16793770 0.35335132 2 24 O 0.49331173 0.15910811 0.28350526 1 25 Zn 0.98583105 0.82840686 0.28653355 1 26 Zn 0.48484397 0.82770198 0.28632464 1 27 Zn 0.98438034 0.49517625 0.28610609 1 28 Zn 0.49362260 0.49538723 0.28271842 1 29 Zn 0.98496832 0.16155314 0.28616638 1 30 Zn 0.17835718 0.16118704 0.28707622 2 31 O 0.67945950 0.83132432 0.29088246 2 32 O 0.18098222 0.82821190 0.28902588 2 33 O 0.68675001 0.49776205 0.28660545 2 34 O 0.17794925 0.49526967 0.28694120 2 35 O 0.68561122 0.16263051 0.28812256 2 36 O 0.23520114 0.99395456 0.25239364 1 37 Zn 0.43086778 0.99318409 0.25202046 2 38 O 0.73571982 0.67075213 0.25248149 1 39 Zn 0.93026424 0.66281424 0.25262481 2 40 O 0.23516282 0.66237334 0.25230710 1 41 Zn 0.43061231 0.66209801 0.25194252 2 42 O 0.73685746 0.32858726 0.25181085 1 43 Zn 0.93076738 0.32828110 0.25250407 2 44 O 0.23527970 0.32810157 0.25221252 1 45 Zn 0.43167464 0.32682704 0.25234925 2 46 O 0.73546611 0.99389603 0.25241185 1 47 Zn 0.93017348 0.99440492 0.25257504 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 0.72195949 0.39534686 0.44045596 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 0.7587 D Electric field for dipole correction = -0.000000 -0.000000 -0.000366 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.9669 -92230.8925 -92230.9010 0.0299 -3.5193 Dipole moment in unit cell = 0.0000 0.0000 1.1585 D Electric field for dipole correction = -0.000000 -0.000000 -0.000558 Ry/Bohr/e siesta: 2 -92230.9888 -92230.9422 -92230.9506 0.0314 -3.5372 Dipole moment in unit cell = 0.0000 0.0000 0.9764 D Electric field for dipole correction = -0.000000 -0.000000 -0.000471 Ry/Bohr/e siesta: 3 -92230.9623 -92230.9278 -92230.9362 0.0164 -3.5283 Dipole moment in unit cell = 0.0000 0.0000 0.6908 D Electric field for dipole correction = -0.000000 -0.000000 -0.000333 Ry/Bohr/e siesta: 4 -92230.9594 -92230.9394 -92230.9478 0.0093 -3.5165 Dipole moment in unit cell = 0.0000 0.0000 0.7132 D Electric field for dipole correction = -0.000000 -0.000000 -0.000344 Ry/Bohr/e siesta: 5 -92230.9597 -92230.9408 -92230.9493 0.0088 -3.5172 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: 6 -92230.9580 -92230.9492 -92230.9577 0.0057 -3.5180 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: 7 -92230.9578 -92230.9497 -92230.9581 0.0049 -3.5188 Dipole moment in unit cell = 0.0000 0.0000 0.8109 D Electric field for dipole correction = -0.000000 -0.000000 -0.000391 Ry/Bohr/e siesta: 8 -92230.9571 -92230.9543 -92230.9627 0.0011 -3.5194 Dipole moment in unit cell = 0.0000 0.0000 0.8133 D Electric field for dipole correction = -0.000000 -0.000000 -0.000392 Ry/Bohr/e siesta: 9 -92230.9571 -92230.9543 -92230.9628 0.0011 -3.5195 Dipole moment in unit cell = 0.0000 0.0000 0.8101 D Electric field for dipole correction = -0.000000 -0.000000 -0.000390 Ry/Bohr/e siesta: 10 -92230.9571 -92230.9557 -92230.9641 0.0005 -3.5202 Dipole moment in unit cell = 0.0000 0.0000 0.8105 D Electric field for dipole correction = -0.000000 -0.000000 -0.000391 Ry/Bohr/e siesta: E_KS(eV) = -92230.9559 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.175201 -3.872259 -0.626666 ---------------------------------------- Max 1.387042 Res 0.350627 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.240531 constrained Stress-tensor-Voigt (kbar): -21.82 -31.01 -13.90 -0.02 -0.74 0.91 (Free)E + p*V (eV/cell) -92188.7591 Target enthalpy (eV/cell) -92230.9643 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 1.979 1.982 1.972 1.980 1.970 0.007 0.003 0.002 0.002 0.008 0.233 0.179 0.227 2 11.217 0.467 0.214 1.978 1.979 1.974 1.977 1.972 0.007 0.004 0.002 0.003 0.008 0.237 0.175 0.220 3 11.265 0.487 0.219 1.977 1.983 1.971 1.976 1.969 0.008 0.003 0.002 0.005 0.009 0.233 0.185 0.237 4 11.203 0.483 0.197 1.980 1.975 1.974 1.985 1.971 0.007 0.006 0.002 0.002 0.009 0.234 0.161 0.216 5 11.229 0.477 0.210 1.979 1.982 1.972 1.980 1.970 0.007 0.003 0.002 0.002 0.008 0.233 0.178 0.226 6 11.209 0.466 0.210 1.980 1.979 1.975 1.978 1.972 0.006 0.004 0.002 0.003 0.008 0.231 0.174 0.220 13 11.212 0.343 0.246 1.984 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.243 0.245 0.223 15 11.232 0.403 0.214 1.982 1.975 1.978 1.983 1.972 0.003 0.006 0.007 0.004 0.006 0.235 0.240 0.224 17 11.220 0.378 0.223 1.983 1.974 1.978 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.241 0.243 0.220 19 11.209 0.365 0.248 1.983 1.975 1.969 1.978 1.975 0.004 0.007 0.007 0.006 0.006 0.221 0.239 0.228 21 11.211 0.343 0.245 1.984 1.973 1.977 1.982 1.973 0.002 0.006 0.007 0.003 0.005 0.243 0.245 0.224 23 11.204 0.395 0.216 1.983 1.974 1.975 1.981 1.975 0.004 0.007 0.008 0.006 0.006 0.221 0.236 0.219 25 11.199 0.374 0.224 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.238 0.225 0.225 26 11.214 0.394 0.212 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.226 0.230 27 11.207 0.390 0.214 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.235 0.226 0.227 28 11.211 0.393 0.213 1.982 1.973 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.224 0.228 29 11.199 0.371 0.226 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.007 0.239 0.225 0.226 30 11.213 0.395 0.212 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.226 0.228 37 11.206 0.403 0.203 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.228 0.231 0.223 39 11.214 0.408 0.202 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.232 0.227 41 11.205 0.402 0.203 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.228 0.231 0.223 43 11.195 0.382 0.214 1.983 1.975 1.975 1.981 1.975 0.004 0.006 0.006 0.005 0.006 0.225 0.231 0.227 45 11.200 0.402 0.203 1.982 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.226 0.230 0.222 47 11.216 0.408 0.202 1.983 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.005 0.227 0.233 0.228 49 11.172 0.332 0.241 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.234 0.229 0.224 50 11.172 0.338 0.237 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 11.172 0.332 0.241 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.234 0.229 0.224 52 11.172 0.336 0.238 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 53 11.176 0.334 0.240 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.236 0.229 0.224 54 11.172 0.338 0.237 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 61 11.152 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 0.229 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 11.153 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 0.229 67 11.151 0.307 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.226 0.229 69 11.152 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 0.229 71 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 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 0.480 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 11.209 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 6.748 1.897 -0.050 1.690 1.798 1.662 -0.084 -0.115 -0.078 0.007 0.005 0.006 0.006 0.005 8 6.778 1.889 -0.048 1.708 1.840 1.651 -0.084 -0.135 -0.076 0.007 0.006 0.007 0.007 0.005 9 6.770 1.848 -0.035 1.761 1.770 1.686 -0.101 -0.102 -0.086 0.007 0.004 0.006 0.005 0.005 10 6.778 1.894 -0.053 1.708 1.872 1.625 -0.087 -0.135 -0.078 0.008 0.006 0.006 0.006 0.005 11 6.781 1.890 -0.049 1.695 1.857 1.659 -0.084 -0.139 -0.079 0.007 0.006 0.006 0.007 0.005 12 6.779 1.889 -0.048 1.708 1.842 1.651 -0.084 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 14 6.822 1.875 -0.052 1.726 1.737 1.815 -0.095 -0.102 -0.117 0.009 0.007 0.006 0.008 0.006 16 6.812 1.872 -0.051 1.728 1.752 1.786 -0.097 -0.103 -0.109 0.008 0.007 0.005 0.008 0.007 18 6.812 1.873 -0.050 1.737 1.735 1.790 -0.096 -0.101 -0.112 0.008 0.006 0.005 0.008 0.007 20 6.791 1.870 -0.047 1.734 1.746 1.756 -0.095 -0.103 -0.103 0.007 0.006 0.005 0.008 0.007 22 6.822 1.874 -0.052 1.726 1.740 1.812 -0.096 -0.103 -0.115 0.009 0.007 0.006 0.008 0.006 24 6.796 1.871 -0.048 1.733 1.750 1.760 -0.096 -0.104 -0.105 0.008 0.006 0.005 0.008 0.007 31 6.805 1.862 -0.044 1.766 1.739 1.761 -0.104 -0.104 -0.104 0.007 0.006 0.006 0.008 0.006 32 6.784 1.863 -0.041 1.758 1.716 1.759 -0.100 -0.101 -0.102 0.007 0.005 0.006 0.008 0.005 33 6.792 1.862 -0.041 1.761 1.731 1.755 -0.102 -0.102 -0.103 0.007 0.006 0.006 0.008 0.005 34 6.811 1.864 -0.045 1.771 1.727 1.773 -0.107 -0.099 -0.106 0.008 0.006 0.006 0.008 0.006 35 6.805 1.862 -0.044 1.765 1.739 1.761 -0.104 -0.103 -0.104 0.007 0.006 0.006 0.008 0.006 36 6.811 1.864 -0.046 1.772 1.726 1.773 -0.106 -0.101 -0.106 0.008 0.006 0.006 0.008 0.006 38 6.815 1.860 -0.043 1.754 1.753 1.769 -0.100 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 40 6.811 1.860 -0.043 1.755 1.744 1.771 -0.100 -0.103 -0.107 0.008 0.006 0.006 0.008 0.006 42 6.815 1.859 -0.043 1.754 1.754 1.769 -0.100 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.816 1.860 -0.043 1.757 1.747 1.774 -0.101 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 46 6.812 1.859 -0.043 1.749 1.757 1.767 -0.099 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 48 6.810 1.860 -0.043 1.756 1.744 1.769 -0.101 -0.103 -0.106 0.008 0.006 0.006 0.008 0.006 55 6.833 1.858 -0.045 1.769 1.755 1.781 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.832 1.858 -0.045 1.769 1.751 1.783 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 57 6.834 1.858 -0.045 1.770 1.755 1.781 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.835 1.858 -0.046 1.772 1.752 1.784 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 59 6.835 1.858 -0.045 1.770 1.756 1.781 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.831 1.858 -0.045 1.770 1.749 1.784 -0.106 -0.106 -0.108 0.008 0.006 0.006 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 6.843 1.860 -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 1.768 1.781 1.772 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.860 -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 6.843 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 72 6.843 1.860 -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 -0.100 -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 1.875 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 2.623 1.691 0.008 0.165 0.369 0.156 0.017 0.012 0.014 0.019 0.046 0.054 0.042 0.032 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 940 MB siesta: ============================== Begin CG move = 79 ============================== outcoor: Atomic coordinates (fractional): 1.00451169 0.66000197 0.37685321 1 1 Zn 0.50462317 0.66297480 0.37701443 1 2 Zn 1.02474741 0.32725004 0.37725506 1 3 Zn 0.46516850 0.32656025 0.37480489 1 4 Zn 1.00488232 0.99547275 0.37662484 1 5 Zn 0.50432640 0.99239669 0.37968558 1 6 Zn 0.68709920 0.64614436 0.39031500 2 7 O 0.18283475 0.66069203 0.38896652 2 8 O 0.66097132 0.32639421 0.38850903 2 9 O 0.20582499 0.32808189 0.38386352 2 10 O 0.68636745 0.99432167 0.39058175 2 11 O 0.18298094 0.99492389 0.38871939 2 12 O 0.23472023 0.15064764 0.35206020 1 13 Zn 0.43101433 0.15069954 0.34816217 2 14 O 0.73505339 0.82481776 0.35887932 1 15 Zn 0.92717225 0.82721710 0.35225826 2 16 O 0.23408533 0.82774070 0.35592837 1 17 Zn 0.42968400 0.82786750 0.35234560 2 18 O 0.73525422 0.49329394 0.35032440 1 19 Zn 0.92892312 0.48756744 0.35316459 2 20 O 0.23444751 0.50493412 0.35178101 1 21 Zn 0.42957523 0.50428115 0.34753150 2 22 O 0.73501368 0.15221646 0.35295796 1 23 Zn 0.92868328 0.16766743 0.35328874 2 24 O 0.49353487 0.15908385 0.28335028 1 25 Zn 0.98524699 0.82839465 0.28667329 1 26 Zn 0.48483203 0.82786287 0.28626967 1 27 Zn 0.98449020 0.49524097 0.28613751 1 28 Zn 0.49351169 0.49572817 0.28266761 1 29 Zn 0.98531000 0.16150370 0.28617057 1 30 Zn 0.17799000 0.16113826 0.28715043 2 31 O 0.67892259 0.83215843 0.29104308 2 32 O 0.18054785 0.82805942 0.28898594 2 33 O 0.68699980 0.49784778 0.28647933 2 34 O 0.17765459 0.49515641 0.28704675 2 35 O 0.68534636 0.16289566 0.28811838 2 36 O 0.23552713 0.99389098 0.25245791 1 37 Zn 0.43135624 0.99320868 0.25185717 2 38 O 0.73563078 0.66999096 0.25281697 1 39 Zn 0.93032110 0.66281889 0.25259562 2 40 O 0.23531260 0.66218535 0.25231330 1 41 Zn 0.43083741 0.66253331 0.25181399 2 42 O 0.73674130 0.32861307 0.25177174 1 43 Zn 0.93047165 0.32800830 0.25260849 2 44 O 0.23530893 0.32793088 0.25215060 1 45 Zn 0.43102217 0.32772007 0.25237582 2 46 O 0.73535804 0.99453407 0.25274805 1 47 Zn 0.93049741 0.99460280 0.25249810 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 0.73148379 0.40560959 0.43935676 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 0.7879 D Electric field for dipole correction = -0.000000 -0.000000 -0.000380 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.9471 -92230.8643 -92230.8728 0.0384 -3.5222 Dipole moment in unit cell = 0.0000 0.0000 0.8918 D Electric field for dipole correction = -0.000000 -0.000000 -0.000430 Ry/Bohr/e siesta: 2 -92230.9738 -92230.9189 -92230.9273 0.0356 -3.5285 Dipole moment in unit cell = 0.0000 0.0000 0.8458 D Electric field for dipole correction = -0.000000 -0.000000 -0.000408 Ry/Bohr/e siesta: 3 -92230.9421 -92230.9032 -92230.9116 0.0191 -3.5252 Dipole moment in unit cell = 0.0000 0.0000 0.7994 D Electric field for dipole correction = -0.000000 -0.000000 -0.000385 Ry/Bohr/e siesta: 4 -92230.9365 -92230.9152 -92230.9236 0.0091 -3.5193 Dipole moment in unit cell = 0.0000 0.0000 0.7959 D Electric field for dipole correction = -0.000000 -0.000000 -0.000384 Ry/Bohr/e siesta: 5 -92230.9374 -92230.9235 -92230.9319 0.0068 -3.5179 Dipole moment in unit cell = 0.0000 0.0000 0.8814 D Electric field for dipole correction = -0.000000 -0.000000 -0.000425 Ry/Bohr/e siesta: 6 -92230.9363 -92230.9285 -92230.9369 0.0038 -3.5213 Dipole moment in unit cell = 0.0000 0.0000 0.8450 D Electric field for dipole correction = -0.000000 -0.000000 -0.000407 Ry/Bohr/e siesta: 7 -92230.9360 -92230.9304 -92230.9388 0.0023 -3.5207 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: 8 -92230.9360 -92230.9328 -92230.9412 0.0012 -3.5207 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: 9 -92230.9359 -92230.9341 -92230.9425 0.0006 -3.5215 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: 10 -92230.9359 -92230.9344 -92230.9428 0.0005 -3.5215 Dipole moment in unit cell = 0.0000 0.0000 0.8216 D Electric field for dipole correction = -0.000000 -0.000000 -0.000396 Ry/Bohr/e siesta: E_KS(eV) = -92230.9351 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.348060 -3.765794 -0.654837 ---------------------------------------- Max 1.387280 Res 0.362549 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.516886 constrained Stress-tensor-Voigt (kbar): -21.78 -30.68 -13.98 -0.03 -0.85 1.09 (Free)E + p*V (eV/cell) -92188.9210 Target enthalpy (eV/cell) -92230.9435 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 0.469 0.215 1.979 1.982 1.972 1.980 1.970 0.007 0.003 0.002 0.002 0.008 0.234 0.180 0.227 2 11.217 0.470 0.212 1.977 1.979 1.975 1.977 1.973 0.007 0.004 0.002 0.003 0.008 0.237 0.172 0.220 3 11.264 0.484 0.221 1.977 1.983 1.971 1.975 1.968 0.008 0.003 0.002 0.005 0.009 0.233 0.187 0.238 4 11.210 0.495 0.191 1.980 1.975 1.975 1.986 1.972 0.007 0.006 0.002 0.002 0.009 0.234 0.159 0.216 5 11.227 0.473 0.212 1.979 1.982 1.971 1.980 1.970 0.007 0.003 0.002 0.002 0.008 0.233 0.179 0.225 6 11.212 0.470 0.209 1.980 1.979 1.975 1.978 1.972 0.006 0.004 0.002 0.003 0.008 0.231 0.174 0.220 13 11.210 0.342 0.247 1.984 1.973 1.977 1.982 1.973 0.002 0.006 0.007 0.003 0.005 0.243 0.245 0.223 15 11.231 0.401 0.215 1.982 1.975 1.978 1.983 1.972 0.003 0.006 0.007 0.004 0.006 0.235 0.240 0.224 17 11.221 0.379 0.223 1.983 1.974 1.978 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.241 0.244 0.220 19 11.205 0.354 0.256 1.983 1.975 1.967 1.978 1.975 0.004 0.007 0.006 0.006 0.006 0.222 0.237 0.229 21 11.210 0.344 0.245 1.984 1.973 1.977 1.982 1.973 0.002 0.006 0.007 0.004 0.005 0.243 0.244 0.224 23 11.205 0.398 0.213 1.983 1.974 1.975 1.981 1.975 0.004 0.007 0.008 0.006 0.006 0.222 0.236 0.219 25 11.198 0.372 0.225 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.237 0.226 0.225 26 11.213 0.392 0.213 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.226 0.230 27 11.205 0.387 0.216 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.235 0.225 0.227 28 11.210 0.391 0.214 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.224 0.228 29 11.198 0.370 0.226 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.007 0.239 0.225 0.225 30 11.211 0.391 0.213 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.226 0.228 37 11.207 0.406 0.201 1.983 1.975 1.976 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.228 0.231 0.223 39 11.215 0.410 0.201 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.226 0.232 0.228 41 11.206 0.404 0.202 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.228 0.231 0.223 43 11.193 0.378 0.216 1.983 1.975 1.975 1.981 1.975 0.004 0.006 0.006 0.005 0.006 0.224 0.230 0.228 45 11.199 0.400 0.204 1.982 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.226 0.229 0.222 47 11.215 0.409 0.202 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.005 0.227 0.233 0.228 49 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 0.234 0.229 0.224 50 11.171 0.337 0.237 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 11.171 0.330 0.242 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.234 0.229 0.224 52 11.172 0.337 0.238 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.228 0.224 53 11.177 0.335 0.240 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.236 0.229 0.224 54 11.171 0.337 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 61 11.152 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 0.229 63 11.154 0.309 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.228 0.230 65 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 0.229 67 11.151 0.307 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.227 0.229 69 11.152 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 0.229 71 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 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 0.248 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 0.480 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 6.743 1.894 -0.049 1.688 1.789 1.664 -0.083 -0.111 -0.079 0.007 0.005 0.006 0.006 0.005 8 6.779 1.889 -0.048 1.709 1.841 1.652 -0.085 -0.135 -0.076 0.007 0.006 0.007 0.007 0.006 9 6.751 1.845 -0.031 1.756 1.752 1.681 -0.099 -0.095 -0.084 0.007 0.004 0.005 0.005 0.005 10 6.780 1.893 -0.053 1.709 1.873 1.626 -0.087 -0.135 -0.077 0.008 0.006 0.006 0.006 0.005 11 6.778 1.890 -0.048 1.692 1.858 1.657 -0.084 -0.139 -0.079 0.007 0.006 0.006 0.006 0.005 12 6.782 1.888 -0.048 1.709 1.844 1.653 -0.084 -0.136 -0.076 0.007 0.006 0.007 0.007 0.006 14 6.821 1.875 -0.052 1.726 1.734 1.815 -0.095 -0.102 -0.117 0.009 0.007 0.006 0.008 0.006 16 6.814 1.872 -0.051 1.730 1.751 1.787 -0.097 -0.103 -0.110 0.008 0.007 0.005 0.008 0.007 18 6.813 1.873 -0.051 1.737 1.734 1.792 -0.095 -0.101 -0.112 0.008 0.007 0.005 0.008 0.007 20 6.789 1.871 -0.047 1.735 1.743 1.756 -0.096 -0.103 -0.103 0.007 0.006 0.005 0.008 0.007 22 6.818 1.874 -0.052 1.725 1.738 1.810 -0.096 -0.102 -0.114 0.009 0.007 0.006 0.008 0.006 24 6.796 1.871 -0.047 1.733 1.750 1.760 -0.096 -0.103 -0.105 0.008 0.006 0.005 0.008 0.007 31 6.806 1.862 -0.044 1.767 1.739 1.760 -0.104 -0.104 -0.103 0.007 0.006 0.006 0.008 0.006 32 6.784 1.863 -0.041 1.758 1.717 1.759 -0.101 -0.101 -0.102 0.007 0.005 0.006 0.008 0.005 33 6.791 1.862 -0.041 1.760 1.730 1.755 -0.101 -0.102 -0.103 0.007 0.006 0.006 0.008 0.005 34 6.816 1.864 -0.046 1.771 1.730 1.777 -0.107 -0.099 -0.108 0.008 0.006 0.006 0.008 0.006 35 6.806 1.862 -0.044 1.767 1.739 1.761 -0.104 -0.103 -0.104 0.007 0.006 0.006 0.008 0.006 36 6.813 1.865 -0.046 1.772 1.728 1.773 -0.106 -0.102 -0.106 0.008 0.006 0.006 0.008 0.006 38 6.817 1.860 -0.043 1.755 1.754 1.770 -0.101 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 40 6.810 1.860 -0.043 1.755 1.744 1.771 -0.100 -0.103 -0.107 0.008 0.006 0.006 0.008 0.006 42 6.816 1.859 -0.043 1.755 1.754 1.770 -0.100 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.815 1.859 -0.043 1.757 1.748 1.773 -0.101 -0.104 -0.107 0.008 0.006 0.006 0.008 0.006 46 6.812 1.859 -0.043 1.749 1.759 1.765 -0.099 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 48 6.809 1.860 -0.043 1.756 1.743 1.769 -0.101 -0.103 -0.107 0.008 0.006 0.006 0.008 0.006 55 6.833 1.858 -0.045 1.769 1.755 1.781 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.830 1.858 -0.045 1.768 1.750 1.782 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 57 6.834 1.858 -0.045 1.770 1.755 1.781 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.835 1.858 -0.046 1.773 1.751 1.784 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 59 6.835 1.858 -0.046 1.770 1.755 1.782 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.830 1.858 -0.045 1.769 1.749 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 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.843 1.860 -0.048 1.768 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 1.768 1.781 1.772 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.860 -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 6.843 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 72 6.843 1.860 -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 1.762 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 -0.038 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 2.653 1.697 0.007 0.174 0.363 0.169 0.018 0.012 0.014 0.022 0.046 0.054 0.042 0.036 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 941 MB siesta: ============================== Begin CG move = 80 ============================== outcoor: Atomic coordinates (fractional): 1.00445248 0.66016329 0.37689736 1 1 Zn 0.50520256 0.66238150 0.37699182 1 2 Zn 1.02485307 0.32753805 0.37697073 1 3 Zn 0.46471467 0.32746993 0.37464933 1 4 Zn 1.00452632 0.99549417 0.37677417 1 5 Zn 0.50493530 0.99311226 0.37966731 1 6 Zn 0.68623276 0.64749944 0.39059679 2 7 O 0.18342898 0.66087245 0.38896725 2 8 O 0.65953590 0.32701269 0.38828036 2 9 O 0.20710328 0.32811283 0.38403194 2 10 O 0.68629189 0.99565260 0.39066088 2 11 O 0.18343643 0.99484875 0.38889568 2 12 O 0.23495351 0.15087712 0.35206329 1 13 Zn 0.43074860 0.15097222 0.34857266 2 14 O 0.73479812 0.82549112 0.35894142 1 15 Zn 0.92693273 0.82739283 0.35235694 2 16 O 0.23445888 0.82778946 0.35588894 1 17 Zn 0.42971096 0.82812228 0.35238838 2 18 O 0.73513061 0.49367702 0.35085041 1 19 Zn 0.92897036 0.48750861 0.35330040 2 20 O 0.23467556 0.50486250 0.35185002 1 21 Zn 0.42963047 0.50372647 0.34762950 2 22 O 0.73507842 0.15222053 0.35291499 1 23 Zn 0.92885408 0.16790725 0.35334427 2 24 O 0.49333687 0.15910538 0.28348780 1 25 Zn 0.98576526 0.82840548 0.28654929 1 26 Zn 0.48484262 0.82772010 0.28631844 1 27 Zn 0.98439272 0.49518354 0.28610963 1 28 Zn 0.49361011 0.49542563 0.28271269 1 29 Zn 0.98500681 0.16154757 0.28616686 1 30 Zn 0.17831582 0.16118154 0.28708458 2 31 O 0.67939902 0.83141828 0.29090055 2 32 O 0.18093329 0.82819472 0.28902138 2 33 O 0.68677815 0.49777170 0.28659124 2 34 O 0.17791606 0.49525691 0.28695309 2 35 O 0.68558138 0.16266038 0.28812209 2 36 O 0.23523786 0.99394739 0.25240088 1 37 Zn 0.43092281 0.99318686 0.25200207 2 38 O 0.73570979 0.67066638 0.25251928 1 39 Zn 0.93027065 0.66281476 0.25262152 2 40 O 0.23517969 0.66235217 0.25230780 1 41 Zn 0.43063766 0.66214704 0.25192805 2 42 O 0.73684437 0.32859017 0.25180644 1 43 Zn 0.93073406 0.32825037 0.25251583 2 44 O 0.23528299 0.32808234 0.25220555 1 45 Zn 0.43160114 0.32692764 0.25235224 2 46 O 0.73545393 0.99396790 0.25244972 1 47 Zn 0.93020997 0.99442721 0.25256637 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 0.72303237 0.39650292 0.44033213 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 1.2206 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 -92230.9707 -92230.9754 -92230.9838 0.0288 -3.5270 Dipole moment in unit cell = -0.0000 -0.0000 -2.6880 D Electric field for dipole correction = 0.000000 0.000000 0.001296 Ry/Bohr/e siesta: 2 -92231.4620 -92230.8852 -92230.8936 0.0599 -3.7106 Dipole moment in unit cell = 0.0000 0.0000 0.7627 D Electric field for dipole correction = -0.000000 -0.000000 -0.000368 Ry/Bohr/e siesta: 3 -92230.9617 -92230.9743 -92230.9829 0.0234 -3.5133 Dipole moment in unit cell = 0.0000 0.0000 0.7497 D Electric field for dipole correction = -0.000000 -0.000000 -0.000361 Ry/Bohr/e siesta: 4 -92230.9616 -92230.9741 -92230.9826 0.0230 -3.5133 Dipole moment in unit cell = 0.0000 0.0000 0.8932 D Electric field for dipole correction = -0.000000 -0.000000 -0.000431 Ry/Bohr/e siesta: 5 -92230.9612 -92230.9588 -92230.9673 0.0146 -3.5292 Dipole moment in unit cell = 0.0000 0.0000 0.8265 D Electric field for dipole correction = -0.000000 -0.000000 -0.000398 Ry/Bohr/e siesta: 6 -92230.9609 -92230.9588 -92230.9672 0.0146 -3.5268 Dipole moment in unit cell = 0.0000 0.0000 0.7743 D Electric field for dipole correction = -0.000000 -0.000000 -0.000373 Ry/Bohr/e siesta: 7 -92230.9582 -92230.9549 -92230.9633 0.0056 -3.5207 Dipole moment in unit cell = 0.0000 0.0000 0.7975 D Electric field for dipole correction = -0.000000 -0.000000 -0.000384 Ry/Bohr/e siesta: 8 -92230.9580 -92230.9549 -92230.9633 0.0053 -3.5210 Dipole moment in unit cell = 0.0000 0.0000 0.8118 D Electric field for dipole correction = -0.000000 -0.000000 -0.000391 Ry/Bohr/e siesta: 9 -92230.9573 -92230.9551 -92230.9635 0.0012 -3.5204 Dipole moment in unit cell = 0.0000 0.0000 0.8146 D Electric field for dipole correction = -0.000000 -0.000000 -0.000393 Ry/Bohr/e siesta: 10 -92230.9573 -92230.9551 -92230.9636 0.0011 -3.5205 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: 11 -92230.9573 -92230.9560 -92230.9644 0.0005 -3.5199 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: 12 -92230.9572 -92230.9561 -92230.9646 0.0004 -3.5199 Dipole moment in unit cell = 0.0000 0.0000 0.8127 D Electric field for dipole correction = -0.000000 -0.000000 -0.000392 Ry/Bohr/e siesta: E_KS(eV) = -92230.9566 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.207344 -3.853911 -0.641002 ---------------------------------------- Max 1.387108 Res 0.351423 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.267698 constrained Stress-tensor-Voigt (kbar): -21.80 -30.97 -13.90 -0.03 -0.76 0.93 (Free)E + p*V (eV/cell) -92188.7989 Target enthalpy (eV/cell) -92230.9651 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 0.473 0.213 1.979 1.982 1.972 1.980 1.970 0.007 0.003 0.002 0.002 0.008 0.233 0.179 0.227 2 11.217 0.467 0.214 1.978 1.979 1.974 1.977 1.973 0.007 0.004 0.002 0.003 0.008 0.237 0.174 0.220 3 11.264 0.487 0.220 1.977 1.983 1.971 1.976 1.969 0.008 0.003 0.002 0.005 0.009 0.233 0.185 0.237 4 11.204 0.484 0.196 1.980 1.975 1.974 1.985 1.971 0.007 0.006 0.002 0.002 0.009 0.234 0.160 0.216 5 11.229 0.476 0.210 1.979 1.982 1.972 1.980 1.970 0.007 0.003 0.002 0.002 0.008 0.233 0.178 0.226 6 11.210 0.467 0.210 1.980 1.979 1.975 1.978 1.972 0.006 0.004 0.002 0.003 0.008 0.231 0.174 0.220 13 11.211 0.343 0.246 1.984 1.973 1.977 1.982 1.973 0.002 0.006 0.007 0.003 0.005 0.243 0.245 0.223 15 11.232 0.403 0.214 1.982 1.975 1.978 1.983 1.972 0.003 0.006 0.007 0.004 0.006 0.235 0.240 0.224 17 11.220 0.378 0.223 1.983 1.974 1.978 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.241 0.243 0.220 19 11.208 0.363 0.249 1.983 1.975 1.968 1.978 1.975 0.004 0.007 0.006 0.006 0.006 0.221 0.239 0.228 21 11.211 0.343 0.245 1.984 1.973 1.977 1.982 1.973 0.002 0.006 0.007 0.003 0.005 0.243 0.245 0.224 23 11.204 0.396 0.215 1.983 1.974 1.975 1.981 1.975 0.004 0.007 0.008 0.006 0.006 0.221 0.236 0.219 25 11.199 0.374 0.225 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.238 0.225 0.225 26 11.214 0.394 0.212 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.226 0.230 27 11.207 0.390 0.214 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.235 0.226 0.227 28 11.211 0.393 0.213 1.982 1.973 1.977 1.981 1.975 0.005 0.005 0.006 0.004 0.006 0.237 0.224 0.228 29 11.198 0.371 0.226 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.007 0.239 0.225 0.225 30 11.213 0.394 0.212 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.226 0.228 37 11.206 0.404 0.202 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.228 0.231 0.223 39 11.214 0.409 0.202 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.232 0.227 41 11.205 0.402 0.203 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.228 0.231 0.223 43 11.195 0.381 0.215 1.983 1.975 1.975 1.981 1.975 0.004 0.006 0.006 0.005 0.006 0.225 0.231 0.228 45 11.200 0.401 0.203 1.982 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.226 0.230 0.222 47 11.216 0.408 0.202 1.983 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.005 0.227 0.233 0.228 49 11.172 0.332 0.241 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.234 0.229 0.224 50 11.172 0.338 0.237 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 11.172 0.331 0.241 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.234 0.229 0.224 52 11.172 0.336 0.238 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 53 11.176 0.335 0.240 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.236 0.229 0.224 54 11.172 0.338 0.237 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 61 11.152 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 0.229 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 11.153 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 0.229 67 11.151 0.307 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.226 0.229 69 11.152 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 0.229 71 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 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 0.480 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 6.748 1.896 -0.050 1.690 1.797 1.662 -0.084 -0.115 -0.078 0.007 0.005 0.006 0.006 0.005 8 6.778 1.889 -0.048 1.709 1.840 1.651 -0.084 -0.135 -0.076 0.007 0.006 0.007 0.007 0.005 9 6.768 1.848 -0.034 1.761 1.768 1.686 -0.101 -0.101 -0.086 0.007 0.004 0.006 0.005 0.005 10 6.778 1.894 -0.053 1.709 1.872 1.625 -0.087 -0.135 -0.078 0.008 0.006 0.006 0.006 0.005 11 6.781 1.890 -0.049 1.694 1.857 1.659 -0.084 -0.139 -0.079 0.007 0.006 0.006 0.007 0.005 12 6.779 1.889 -0.048 1.708 1.842 1.651 -0.084 -0.136 -0.076 0.007 0.006 0.007 0.007 0.006 14 6.822 1.875 -0.052 1.726 1.737 1.815 -0.095 -0.102 -0.117 0.009 0.007 0.006 0.008 0.006 16 6.812 1.872 -0.051 1.728 1.751 1.786 -0.097 -0.103 -0.109 0.008 0.007 0.005 0.008 0.007 18 6.812 1.873 -0.050 1.737 1.735 1.790 -0.096 -0.101 -0.112 0.008 0.006 0.005 0.008 0.007 20 6.791 1.871 -0.047 1.734 1.746 1.756 -0.096 -0.103 -0.104 0.007 0.006 0.005 0.008 0.007 22 6.821 1.874 -0.052 1.726 1.740 1.812 -0.096 -0.102 -0.115 0.009 0.007 0.006 0.008 0.006 24 6.796 1.871 -0.048 1.733 1.750 1.760 -0.096 -0.104 -0.105 0.008 0.006 0.005 0.008 0.007 31 6.805 1.862 -0.044 1.766 1.739 1.761 -0.104 -0.104 -0.104 0.007 0.006 0.006 0.008 0.006 32 6.784 1.863 -0.041 1.758 1.716 1.759 -0.100 -0.101 -0.102 0.007 0.005 0.006 0.008 0.005 33 6.792 1.862 -0.041 1.760 1.731 1.755 -0.102 -0.102 -0.103 0.007 0.006 0.006 0.008 0.005 34 6.812 1.864 -0.045 1.771 1.728 1.774 -0.107 -0.099 -0.107 0.008 0.006 0.006 0.008 0.006 35 6.805 1.862 -0.044 1.765 1.739 1.761 -0.104 -0.103 -0.104 0.007 0.006 0.006 0.008 0.006 36 6.811 1.864 -0.046 1.772 1.726 1.773 -0.106 -0.101 -0.106 0.008 0.006 0.006 0.008 0.006 38 6.816 1.860 -0.043 1.755 1.754 1.769 -0.100 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 40 6.811 1.860 -0.043 1.755 1.744 1.771 -0.100 -0.103 -0.107 0.008 0.006 0.006 0.008 0.006 42 6.816 1.859 -0.043 1.754 1.754 1.769 -0.100 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.816 1.860 -0.043 1.757 1.747 1.774 -0.101 -0.104 -0.107 0.008 0.006 0.006 0.008 0.006 46 6.812 1.859 -0.043 1.749 1.758 1.767 -0.099 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 48 6.810 1.860 -0.043 1.756 1.744 1.769 -0.101 -0.103 -0.106 0.008 0.006 0.006 0.008 0.006 55 6.833 1.858 -0.045 1.769 1.755 1.781 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.831 1.858 -0.045 1.769 1.751 1.783 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 57 6.834 1.858 -0.045 1.770 1.755 1.781 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.835 1.858 -0.046 1.772 1.752 1.784 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 59 6.835 1.858 -0.045 1.770 1.756 1.781 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.831 1.858 -0.045 1.770 1.749 1.784 -0.106 -0.105 -0.108 0.008 0.006 0.006 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 6.843 1.860 -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 1.768 1.781 1.772 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.860 -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 6.843 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 72 6.843 1.860 -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 -0.100 -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 2.626 1.691 0.007 0.166 0.368 0.158 0.017 0.012 0.014 0.019 0.046 0.054 0.042 0.032 mulliken: Qtot = 867.000 cgvc: Finished line minimization 29. Mean atomic displacement = 0.0300 * Maximum dynamic memory allocated = 942 MB siesta: ============================== Begin CG move = 81 ============================== outcoor: Atomic coordinates (fractional): 1.00412408 0.66013782 0.37691002 1 1 Zn 0.50554856 0.66253313 0.37710876 1 2 Zn 1.02372141 0.32750322 0.37720723 1 3 Zn 0.46605284 0.32742148 0.37483832 1 4 Zn 1.00425769 0.99530029 0.37671990 1 5 Zn 0.50489775 0.99279342 0.37983962 1 6 Zn 0.68675361 0.64607961 0.39063312 2 7 O 0.18341725 0.66099822 0.38895032 2 8 O 0.66122219 0.32736312 0.38874882 2 9 O 0.20700031 0.32800074 0.38406157 2 10 O 0.68591486 0.99434751 0.39060190 2 11 O 0.18365727 0.99444978 0.38875449 2 12 O 0.23537583 0.15129087 0.35207163 1 13 Zn 0.43123630 0.15064820 0.34831799 2 14 O 0.73500865 0.82495118 0.35885068 1 15 Zn 0.92715130 0.82729804 0.35232062 2 16 O 0.23465324 0.82789167 0.35588718 1 17 Zn 0.42967170 0.82840007 0.35256106 2 18 O 0.73547695 0.49411854 0.34975718 1 19 Zn 0.92907835 0.48773991 0.35310657 2 20 O 0.23499587 0.50485108 0.35193298 1 21 Zn 0.43002978 0.50339346 0.34768918 2 22 O 0.73492727 0.15255823 0.35317694 1 23 Zn 0.92876303 0.16722377 0.35317392 2 24 O 0.49321618 0.15991056 0.28306962 1 25 Zn 0.98514357 0.82841029 0.28637034 1 26 Zn 0.48514973 0.82833623 0.28628506 1 27 Zn 0.98474241 0.49501067 0.28605570 1 28 Zn 0.49338685 0.49553112 0.28291491 1 29 Zn 0.98489828 0.16165727 0.28619257 1 30 Zn 0.17826488 0.16102686 0.28707300 2 31 O 0.67933695 0.83132596 0.29100877 2 32 O 0.18082440 0.82808147 0.28900768 2 33 O 0.68634266 0.49718373 0.28664481 2 34 O 0.17775863 0.49531107 0.28694075 2 35 O 0.68542683 0.16335336 0.28823630 2 36 O 0.23544830 0.99409332 0.25239817 1 37 Zn 0.43110689 0.99330889 0.25185825 2 38 O 0.73557437 0.67066835 0.25258672 1 39 Zn 0.93010891 0.66256118 0.25260578 2 40 O 0.23511667 0.66208629 0.25231939 1 41 Zn 0.43073307 0.66301478 0.25188108 2 42 O 0.73671183 0.32846227 0.25167699 1 43 Zn 0.93050771 0.32800612 0.25254153 2 44 O 0.23541100 0.32801372 0.25226335 1 45 Zn 0.43089211 0.32802629 0.25233240 2 46 O 0.73555532 0.99397507 0.25270638 1 47 Zn 0.93020938 0.99482501 0.25256030 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 0.73172943 0.40676565 0.43873506 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 0.2897 D Electric field for dipole correction = -0.000000 -0.000000 -0.000140 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.0150 -92230.9158 -92230.9242 0.0423 -3.5337 Dipole moment in unit cell = 0.0000 0.0000 4.7639 D Electric field for dipole correction = -0.000000 -0.000000 -0.002296 Ry/Bohr/e siesta: 2 -92231.4899 -92230.8861 -92230.8946 0.0632 -3.7840 Dipole moment in unit cell = 0.0000 0.0000 1.0672 D Electric field for dipole correction = -0.000000 -0.000000 -0.000514 Ry/Bohr/e siesta: 3 -92231.0039 -92230.9288 -92230.9385 0.0312 -3.5466 Dipole moment in unit cell = 0.0000 0.0000 1.0130 D Electric field for dipole correction = -0.000000 -0.000000 -0.000488 Ry/Bohr/e siesta: 4 -92231.0030 -92230.9284 -92230.9367 0.0318 -3.5448 Dipole moment in unit cell = 0.0000 0.0000 1.0283 D Electric field for dipole correction = -0.000000 -0.000000 -0.000496 Ry/Bohr/e siesta: 5 -92231.0014 -92230.9557 -92230.9641 0.0164 -3.5297 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: 6 -92231.0016 -92230.9688 -92230.9772 0.0151 -3.5132 Dipole moment in unit cell = 0.0000 0.0000 0.8148 D Electric field for dipole correction = -0.000000 -0.000000 -0.000393 Ry/Bohr/e siesta: 7 -92230.9980 -92230.9769 -92230.9854 0.0082 -3.5240 Dipole moment in unit cell = 0.0000 0.0000 0.7674 D Electric field for dipole correction = -0.000000 -0.000000 -0.000370 Ry/Bohr/e siesta: 8 -92230.9976 -92230.9866 -92230.9950 0.0072 -3.5286 Dipole moment in unit cell = 0.0000 0.0000 0.7369 D Electric field for dipole correction = -0.000000 -0.000000 -0.000355 Ry/Bohr/e siesta: 9 -92230.9968 -92230.9927 -92231.0011 0.0017 -3.5280 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: 10 -92230.9969 -92230.9932 -92231.0016 0.0017 -3.5284 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: 11 -92230.9967 -92230.9948 -92231.0033 0.0010 -3.5291 Dipole moment in unit cell = 0.0000 0.0000 0.7290 D Electric field for dipole correction = -0.000000 -0.000000 -0.000351 Ry/Bohr/e siesta: 12 -92230.9968 -92230.9951 -92231.0035 0.0009 -3.5289 Dipole moment in unit cell = 0.0000 0.0000 0.7317 D Electric field for dipole correction = -0.000000 -0.000000 -0.000353 Ry/Bohr/e siesta: 13 -92230.9968 -92230.9957 -92231.0042 0.0003 -3.5284 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: E_KS(eV) = -92230.9959 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.117866 -4.025288 -0.744074 ---------------------------------------- Max 1.386839 Res 0.351743 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.332181 constrained Stress-tensor-Voigt (kbar): -21.55 -30.65 -14.09 0.03 -0.90 0.97 (Free)E + p*V (eV/cell) -92189.0814 Target enthalpy (eV/cell) -92231.0043 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 0.470 0.214 1.979 1.982 1.972 1.980 1.970 0.007 0.003 0.002 0.002 0.008 0.233 0.179 0.228 2 11.217 0.470 0.213 1.977 1.979 1.974 1.977 1.973 0.007 0.004 0.002 0.003 0.008 0.237 0.173 0.219 3 11.266 0.489 0.218 1.977 1.983 1.972 1.975 1.969 0.008 0.003 0.002 0.005 0.009 0.232 0.186 0.238 4 11.206 0.489 0.193 1.980 1.975 1.975 1.985 1.972 0.007 0.006 0.002 0.002 0.009 0.234 0.159 0.216 5 11.226 0.474 0.210 1.979 1.982 1.972 1.980 1.970 0.007 0.003 0.002 0.002 0.008 0.233 0.178 0.226 6 11.207 0.464 0.211 1.980 1.979 1.975 1.978 1.972 0.006 0.004 0.002 0.003 0.008 0.231 0.175 0.220 13 11.213 0.346 0.244 1.984 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.243 0.244 0.223 15 11.232 0.402 0.214 1.982 1.975 1.978 1.983 1.973 0.003 0.006 0.007 0.004 0.006 0.235 0.240 0.225 17 11.219 0.376 0.224 1.983 1.974 1.978 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.241 0.244 0.220 19 11.206 0.355 0.257 1.983 1.975 1.967 1.977 1.976 0.004 0.007 0.006 0.006 0.006 0.221 0.238 0.229 21 11.213 0.347 0.243 1.983 1.973 1.977 1.982 1.973 0.002 0.006 0.007 0.003 0.005 0.244 0.244 0.223 23 11.205 0.399 0.212 1.983 1.974 1.975 1.981 1.975 0.004 0.007 0.008 0.006 0.006 0.222 0.236 0.219 25 11.200 0.375 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 0.226 26 11.215 0.395 0.211 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.226 0.231 27 11.206 0.390 0.214 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.235 0.226 0.227 28 11.210 0.391 0.215 1.982 1.974 1.977 1.981 1.975 0.005 0.005 0.006 0.004 0.006 0.237 0.224 0.228 29 11.197 0.369 0.227 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.007 0.239 0.225 0.225 30 11.210 0.391 0.213 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.226 0.228 37 11.206 0.404 0.202 1.983 1.975 1.976 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.229 0.231 0.223 39 11.215 0.410 0.202 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.226 0.233 0.228 41 11.205 0.403 0.203 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.229 0.231 0.223 43 11.193 0.378 0.217 1.983 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.224 0.230 0.228 45 11.199 0.399 0.204 1.982 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.230 0.222 47 11.218 0.412 0.201 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.005 0.227 0.233 0.228 49 11.172 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 0.224 50 11.172 0.338 0.237 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 11.172 0.331 0.241 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.234 0.229 0.224 52 11.172 0.337 0.238 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.228 0.224 53 11.176 0.335 0.240 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.236 0.229 0.224 54 11.172 0.338 0.237 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 61 11.152 0.308 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 11.155 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 11.153 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 0.229 67 11.151 0.307 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.227 0.229 69 11.152 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 0.229 71 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 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 0.480 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 6.740 1.895 -0.049 1.690 1.784 1.663 -0.084 -0.109 -0.077 0.007 0.005 0.006 0.006 0.005 8 6.777 1.889 -0.048 1.709 1.840 1.651 -0.084 -0.135 -0.076 0.007 0.006 0.007 0.007 0.005 9 6.757 1.845 -0.032 1.758 1.759 1.683 -0.100 -0.098 -0.084 0.007 0.004 0.005 0.005 0.005 10 6.776 1.894 -0.052 1.707 1.872 1.624 -0.086 -0.135 -0.079 0.008 0.005 0.006 0.006 0.005 11 6.780 1.889 -0.048 1.693 1.858 1.659 -0.084 -0.139 -0.079 0.007 0.006 0.006 0.007 0.005 12 6.779 1.889 -0.048 1.708 1.844 1.651 -0.084 -0.136 -0.077 0.007 0.006 0.007 0.007 0.005 14 6.819 1.875 -0.052 1.726 1.734 1.814 -0.095 -0.102 -0.116 0.009 0.007 0.006 0.008 0.006 16 6.814 1.872 -0.051 1.729 1.752 1.787 -0.097 -0.104 -0.110 0.008 0.007 0.005 0.008 0.007 18 6.811 1.873 -0.050 1.736 1.735 1.790 -0.095 -0.101 -0.111 0.008 0.006 0.005 0.008 0.007 20 6.790 1.871 -0.047 1.735 1.744 1.757 -0.096 -0.103 -0.104 0.008 0.006 0.005 0.008 0.007 22 6.821 1.874 -0.052 1.726 1.739 1.812 -0.096 -0.102 -0.115 0.009 0.007 0.006 0.008 0.006 24 6.797 1.871 -0.048 1.734 1.750 1.761 -0.096 -0.103 -0.105 0.008 0.006 0.005 0.008 0.007 31 6.805 1.862 -0.044 1.765 1.740 1.761 -0.104 -0.104 -0.104 0.007 0.006 0.006 0.008 0.006 32 6.785 1.863 -0.041 1.758 1.717 1.760 -0.100 -0.101 -0.102 0.007 0.005 0.006 0.008 0.005 33 6.790 1.862 -0.041 1.759 1.730 1.754 -0.101 -0.102 -0.102 0.007 0.006 0.006 0.007 0.005 34 6.817 1.863 -0.046 1.775 1.727 1.777 -0.108 -0.098 -0.107 0.008 0.006 0.006 0.008 0.006 35 6.806 1.862 -0.044 1.766 1.740 1.760 -0.104 -0.104 -0.103 0.007 0.006 0.006 0.008 0.006 36 6.810 1.864 -0.045 1.771 1.726 1.773 -0.106 -0.101 -0.106 0.008 0.006 0.006 0.008 0.006 38 6.816 1.860 -0.043 1.754 1.754 1.770 -0.100 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 40 6.811 1.860 -0.043 1.755 1.745 1.771 -0.100 -0.103 -0.107 0.008 0.006 0.006 0.008 0.006 42 6.814 1.859 -0.043 1.754 1.753 1.769 -0.100 -0.103 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.816 1.859 -0.043 1.757 1.748 1.774 -0.101 -0.104 -0.107 0.008 0.006 0.006 0.008 0.006 46 6.814 1.859 -0.043 1.749 1.760 1.767 -0.099 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 48 6.811 1.860 -0.043 1.756 1.745 1.769 -0.101 -0.103 -0.106 0.008 0.006 0.006 0.008 0.006 55 6.833 1.858 -0.045 1.769 1.755 1.781 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.831 1.858 -0.045 1.769 1.750 1.783 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 57 6.834 1.858 -0.045 1.770 1.755 1.781 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.836 1.858 -0.046 1.773 1.751 1.784 -0.107 -0.105 -0.109 0.008 0.007 0.006 0.008 0.006 59 6.834 1.858 -0.045 1.770 1.756 1.781 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.830 1.858 -0.045 1.769 1.748 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 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.843 1.860 -0.048 1.768 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 1.768 1.781 1.772 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.860 -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 6.843 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 72 6.843 1.860 -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 -0.100 -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 2.649 1.683 0.007 0.176 0.364 0.173 0.018 0.011 0.014 0.023 0.046 0.055 0.042 0.037 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 943 MB siesta: ============================== Begin CG move = 82 ============================== outcoor: Atomic coordinates (fractional): 1.00379569 0.66011236 0.37692267 1 1 Zn 0.50589456 0.66268476 0.37722570 1 2 Zn 1.02258975 0.32746839 0.37744372 1 3 Zn 0.46739101 0.32737303 0.37502732 1 4 Zn 1.00398905 0.99510640 0.37666564 1 5 Zn 0.50486020 0.99247459 0.38001192 1 6 Zn 0.68727445 0.64465979 0.39066945 2 7 O 0.18340552 0.66112399 0.38893339 2 8 O 0.66290848 0.32771354 0.38921728 2 9 O 0.20689735 0.32788865 0.38409120 2 10 O 0.68553784 0.99304242 0.39054292 2 11 O 0.18387811 0.99405082 0.38861330 2 12 O 0.23579816 0.15170463 0.35207997 1 13 Zn 0.43172400 0.15032418 0.34806333 2 14 O 0.73521918 0.82441123 0.35875994 1 15 Zn 0.92736988 0.82720324 0.35228429 2 16 O 0.23484759 0.82799389 0.35588541 1 17 Zn 0.42963244 0.82867786 0.35273374 2 18 O 0.73582328 0.49456005 0.34866394 1 19 Zn 0.92918633 0.48797120 0.35291275 2 20 O 0.23531617 0.50483965 0.35201595 1 21 Zn 0.43042909 0.50306044 0.34774887 2 22 O 0.73477612 0.15289593 0.35343889 1 23 Zn 0.92867197 0.16654029 0.35300358 2 24 O 0.49309550 0.16071574 0.28265144 1 25 Zn 0.98452188 0.82841509 0.28619139 1 26 Zn 0.48545684 0.82895236 0.28625167 1 27 Zn 0.98509210 0.49483779 0.28600177 1 28 Zn 0.49316359 0.49563660 0.28311713 1 29 Zn 0.98478974 0.16176697 0.28621828 1 30 Zn 0.17821395 0.16087217 0.28706141 2 31 O 0.67927489 0.83123365 0.29111698 2 32 O 0.18071551 0.82796821 0.28899399 2 33 O 0.68590718 0.49659575 0.28669837 2 34 O 0.17760120 0.49536523 0.28692840 2 35 O 0.68527228 0.16404635 0.28835051 2 36 O 0.23565873 0.99423924 0.25239545 1 37 Zn 0.43129098 0.99343091 0.25171444 2 38 O 0.73543895 0.67067031 0.25265417 1 39 Zn 0.92994717 0.66230760 0.25259004 2 40 O 0.23505365 0.66182041 0.25233098 1 41 Zn 0.43082848 0.66388252 0.25183411 2 42 O 0.73657929 0.32833438 0.25154754 1 43 Zn 0.93028136 0.32776187 0.25256723 2 44 O 0.23553900 0.32794510 0.25232115 1 45 Zn 0.43018309 0.32912494 0.25231255 2 46 O 0.73565670 0.99398223 0.25296304 1 47 Zn 0.93020880 0.99522282 0.25255422 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 0.74042648 0.41702837 0.43713798 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 0.2165 D Electric field for dipole correction = -0.000000 -0.000000 -0.000104 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.0196 -92230.9203 -92230.9288 0.0413 -3.5410 Dipole moment in unit cell = 0.0000 0.0000 4.7653 D Electric field for dipole correction = -0.000000 -0.000000 -0.002297 Ry/Bohr/e siesta: 2 -92231.5149 -92230.8859 -92230.8944 0.0666 -3.7923 Dipole moment in unit cell = 0.0000 0.0000 1.0318 D Electric field for dipole correction = -0.000000 -0.000000 -0.000497 Ry/Bohr/e siesta: 3 -92231.0085 -92230.9335 -92230.9436 0.0277 -3.5542 Dipole moment in unit cell = 0.0000 0.0000 0.9845 D Electric field for dipole correction = -0.000000 -0.000000 -0.000475 Ry/Bohr/e siesta: 4 -92231.0076 -92230.9332 -92230.9416 0.0283 -3.5526 Dipole moment in unit cell = 0.0000 0.0000 0.9793 D Electric field for dipole correction = -0.000000 -0.000000 -0.000472 Ry/Bohr/e siesta: 5 -92231.0059 -92230.9603 -92230.9687 0.0154 -3.5355 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: 6 -92231.0063 -92230.9732 -92230.9816 0.0170 -3.5184 Dipole moment in unit cell = 0.0000 0.0000 0.7596 D Electric field for dipole correction = -0.000000 -0.000000 -0.000366 Ry/Bohr/e siesta: 7 -92231.0022 -92230.9803 -92230.9888 0.0091 -3.5296 Dipole moment in unit cell = 0.0000 0.0000 0.7067 D Electric field for dipole correction = -0.000000 -0.000000 -0.000341 Ry/Bohr/e siesta: 8 -92231.0015 -92230.9904 -92230.9988 0.0067 -3.5353 Dipole moment in unit cell = 0.0000 0.0000 0.6738 D Electric field for dipole correction = -0.000000 -0.000000 -0.000325 Ry/Bohr/e siesta: 9 -92231.0006 -92230.9959 -92231.0043 0.0017 -3.5343 Dipole moment in unit cell = 0.0000 0.0000 0.6680 D Electric field for dipole correction = -0.000000 -0.000000 -0.000322 Ry/Bohr/e siesta: 10 -92231.0007 -92230.9966 -92231.0051 0.0017 -3.5350 Dipole moment in unit cell = 0.0000 0.0000 0.6701 D Electric field for dipole correction = -0.000000 -0.000000 -0.000323 Ry/Bohr/e siesta: 11 -92231.0006 -92230.9984 -92231.0068 0.0010 -3.5356 Dipole moment in unit cell = 0.0000 0.0000 0.6662 D Electric field for dipole correction = -0.000000 -0.000000 -0.000321 Ry/Bohr/e siesta: 12 -92231.0006 -92230.9984 -92231.0069 0.0009 -3.5355 Dipole moment in unit cell = 0.0000 0.0000 0.6689 D Electric field for dipole correction = -0.000000 -0.000000 -0.000322 Ry/Bohr/e siesta: 13 -92231.0005 -92230.9994 -92231.0078 0.0003 -3.5349 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: E_KS(eV) = -92230.9995 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.880348 -4.271538 -0.227874 ---------------------------------------- Max 1.386584 Res 0.358149 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.480741 constrained Stress-tensor-Voigt (kbar): -21.37 -30.25 -14.31 0.10 -0.98 1.02 (Free)E + p*V (eV/cell) -92189.3090 Target enthalpy (eV/cell) -92231.0079 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 0.468 0.215 1.979 1.981 1.972 1.980 1.970 0.007 0.004 0.002 0.002 0.008 0.233 0.179 0.228 2 11.217 0.473 0.212 1.977 1.980 1.975 1.977 1.973 0.007 0.004 0.002 0.003 0.008 0.237 0.171 0.219 3 11.268 0.491 0.216 1.977 1.982 1.972 1.975 1.969 0.008 0.004 0.003 0.006 0.009 0.232 0.186 0.239 4 11.208 0.494 0.189 1.980 1.975 1.976 1.986 1.972 0.007 0.006 0.002 0.002 0.009 0.234 0.159 0.216 5 11.224 0.473 0.210 1.979 1.982 1.972 1.981 1.970 0.007 0.003 0.002 0.002 0.008 0.232 0.177 0.226 6 11.205 0.461 0.212 1.980 1.979 1.975 1.978 1.972 0.006 0.004 0.002 0.003 0.008 0.231 0.175 0.219 13 11.214 0.349 0.242 1.984 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 11.232 0.402 0.214 1.982 1.975 1.978 1.983 1.973 0.003 0.006 0.007 0.004 0.006 0.234 0.240 0.225 17 11.218 0.374 0.224 1.983 1.974 1.978 1.982 1.973 0.003 0.006 0.007 0.004 0.005 0.242 0.244 0.220 19 11.202 0.346 0.265 1.983 1.975 1.965 1.977 1.976 0.004 0.007 0.006 0.006 0.006 0.221 0.235 0.230 21 11.214 0.351 0.241 1.983 1.973 1.977 1.982 1.973 0.002 0.006 0.007 0.003 0.005 0.244 0.244 0.222 23 11.207 0.403 0.209 1.983 1.974 1.975 1.981 1.975 0.004 0.007 0.007 0.006 0.006 0.223 0.236 0.218 25 11.202 0.377 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 0.226 26 11.216 0.397 0.211 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.226 0.231 27 11.206 0.390 0.214 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 11.209 0.388 0.217 1.982 1.974 1.977 1.981 1.975 0.005 0.005 0.006 0.004 0.006 0.237 0.224 0.229 29 11.195 0.367 0.227 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.238 0.226 0.224 30 11.207 0.387 0.215 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.236 0.226 0.228 37 11.207 0.405 0.202 1.983 1.975 1.976 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.229 0.231 0.223 39 11.216 0.411 0.201 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.225 0.233 0.228 41 11.206 0.403 0.203 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.229 0.231 0.223 43 11.191 0.374 0.219 1.983 1.975 1.974 1.981 1.975 0.004 0.006 0.007 0.005 0.005 0.224 0.230 0.228 45 11.197 0.397 0.205 1.982 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.227 0.230 0.222 47 11.220 0.415 0.199 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.233 0.228 49 11.172 0.329 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 0.224 50 11.172 0.338 0.237 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 11.172 0.331 0.241 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.234 0.229 0.224 52 11.173 0.337 0.238 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.228 0.224 53 11.177 0.335 0.240 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.236 0.229 0.224 54 11.171 0.338 0.237 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 61 11.153 0.308 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 63 11.155 0.310 0.251 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.228 0.230 65 11.152 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 0.229 67 11.151 0.307 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.227 0.229 69 11.152 0.308 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 11.152 0.307 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.227 0.230 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 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.168 0.229 89 11.210 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 91 11.210 0.480 0.192 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 93 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 95 11.210 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.733 1.891 -0.048 1.691 1.772 1.663 -0.084 -0.104 -0.077 0.007 0.005 0.006 0.006 0.005 8 6.777 1.888 -0.048 1.709 1.840 1.650 -0.084 -0.135 -0.076 0.007 0.006 0.007 0.007 0.005 9 6.743 1.842 -0.029 1.753 1.747 1.679 -0.098 -0.094 -0.082 0.007 0.004 0.005 0.005 0.005 10 6.774 1.894 -0.052 1.705 1.871 1.624 -0.085 -0.135 -0.079 0.008 0.005 0.006 0.006 0.005 11 6.780 1.888 -0.048 1.691 1.859 1.660 -0.084 -0.138 -0.079 0.007 0.006 0.006 0.007 0.005 12 6.779 1.888 -0.048 1.707 1.845 1.650 -0.084 -0.136 -0.077 0.007 0.006 0.007 0.007 0.005 14 6.816 1.875 -0.051 1.726 1.731 1.812 -0.095 -0.101 -0.115 0.008 0.007 0.006 0.008 0.006 16 6.815 1.872 -0.051 1.730 1.752 1.788 -0.097 -0.104 -0.110 0.008 0.007 0.005 0.008 0.007 18 6.811 1.873 -0.050 1.735 1.735 1.789 -0.095 -0.101 -0.111 0.008 0.006 0.005 0.008 0.007 20 6.789 1.872 -0.048 1.736 1.742 1.757 -0.096 -0.102 -0.104 0.008 0.006 0.005 0.008 0.007 22 6.821 1.874 -0.052 1.727 1.738 1.812 -0.096 -0.102 -0.115 0.009 0.007 0.006 0.008 0.006 24 6.798 1.871 -0.048 1.735 1.749 1.763 -0.096 -0.103 -0.106 0.008 0.006 0.005 0.008 0.007 31 6.805 1.862 -0.044 1.765 1.740 1.760 -0.103 -0.104 -0.104 0.007 0.006 0.006 0.008 0.006 32 6.786 1.864 -0.041 1.758 1.718 1.761 -0.101 -0.101 -0.102 0.007 0.006 0.006 0.008 0.005 33 6.789 1.861 -0.041 1.758 1.730 1.753 -0.101 -0.102 -0.102 0.007 0.006 0.006 0.007 0.005 34 6.822 1.863 -0.047 1.780 1.727 1.780 -0.110 -0.097 -0.108 0.008 0.006 0.006 0.008 0.006 35 6.806 1.862 -0.044 1.766 1.741 1.759 -0.104 -0.104 -0.103 0.007 0.006 0.006 0.008 0.006 36 6.809 1.864 -0.045 1.770 1.726 1.772 -0.105 -0.102 -0.105 0.008 0.006 0.006 0.008 0.006 38 6.817 1.860 -0.044 1.754 1.755 1.771 -0.100 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 40 6.811 1.860 -0.043 1.754 1.746 1.770 -0.100 -0.103 -0.107 0.008 0.006 0.006 0.008 0.006 42 6.813 1.859 -0.043 1.754 1.752 1.768 -0.100 -0.103 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.816 1.859 -0.043 1.757 1.748 1.773 -0.101 -0.104 -0.107 0.008 0.006 0.006 0.008 0.006 46 6.816 1.859 -0.043 1.750 1.762 1.767 -0.099 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 48 6.811 1.860 -0.043 1.756 1.746 1.769 -0.101 -0.103 -0.106 0.008 0.006 0.006 0.008 0.006 55 6.833 1.858 -0.045 1.769 1.756 1.780 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.831 1.858 -0.045 1.769 1.749 1.783 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 57 6.834 1.858 -0.045 1.770 1.755 1.781 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.836 1.858 -0.046 1.774 1.751 1.784 -0.107 -0.105 -0.109 0.008 0.007 0.006 0.008 0.006 59 6.834 1.858 -0.045 1.769 1.756 1.781 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.829 1.858 -0.045 1.768 1.748 1.783 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 62 6.842 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 6.843 1.860 -0.048 1.768 1.779 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 1.860 -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 6.843 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 72 6.843 1.860 -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 1.762 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 1.721 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 1.643 -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 2.675 1.675 0.007 0.186 0.360 0.190 0.020 0.011 0.014 0.027 0.045 0.056 0.042 0.042 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 944 MB siesta: ============================== Begin CG move = 83 ============================== outcoor: Atomic coordinates (fractional): 1.00394421 0.66012388 0.37691695 1 1 Zn 0.50573808 0.66261619 0.37717282 1 2 Zn 1.02310155 0.32748414 0.37733677 1 3 Zn 0.46678581 0.32739494 0.37494185 1 4 Zn 1.00411055 0.99519409 0.37669018 1 5 Zn 0.50487718 0.99261879 0.37993399 1 6 Zn 0.68703890 0.64530192 0.39065302 2 7 O 0.18341082 0.66106711 0.38894105 2 8 O 0.66214584 0.32755506 0.38900542 2 9 O 0.20694391 0.32793935 0.38407780 2 10 O 0.68570835 0.99363266 0.39056959 2 11 O 0.18377823 0.99423125 0.38867715 2 12 O 0.23560716 0.15151751 0.35207620 1 13 Zn 0.43150343 0.15047072 0.34817850 2 14 O 0.73512396 0.82465543 0.35880098 1 15 Zn 0.92727102 0.82724611 0.35230072 2 16 O 0.23475969 0.82794766 0.35588621 1 17 Zn 0.42965019 0.82855223 0.35265564 2 18 O 0.73566665 0.49436037 0.34915837 1 19 Zn 0.92913749 0.48786660 0.35300041 2 20 O 0.23517131 0.50484481 0.35197843 1 21 Zn 0.43024850 0.50321105 0.34772187 2 22 O 0.73484448 0.15274320 0.35332042 1 23 Zn 0.92871315 0.16684940 0.35308062 2 24 O 0.49315008 0.16035159 0.28284057 1 25 Zn 0.98480305 0.82841292 0.28627232 1 26 Zn 0.48531795 0.82867371 0.28626677 1 27 Zn 0.98493395 0.49491598 0.28602616 1 28 Zn 0.49326456 0.49558889 0.28302568 1 29 Zn 0.98483883 0.16171736 0.28620665 1 30 Zn 0.17823699 0.16094213 0.28706665 2 31 O 0.67930296 0.83127540 0.29106804 2 32 O 0.18076475 0.82801943 0.28900018 2 33 O 0.68610413 0.49686167 0.28667415 2 34 O 0.17767239 0.49534074 0.28693398 2 35 O 0.68534218 0.16373294 0.28829886 2 36 O 0.23556356 0.99417324 0.25239668 1 37 Zn 0.43120772 0.99337572 0.25177948 2 38 O 0.73550019 0.67066942 0.25262366 1 39 Zn 0.93002032 0.66242228 0.25259716 2 40 O 0.23508215 0.66194065 0.25232574 1 41 Zn 0.43078533 0.66349008 0.25185535 2 42 O 0.73663923 0.32839222 0.25160609 1 43 Zn 0.93038373 0.32787233 0.25255561 2 44 O 0.23548111 0.32797613 0.25229500 1 45 Zn 0.43050375 0.32862806 0.25232153 2 46 O 0.73561085 0.99397899 0.25284697 1 47 Zn 0.93020906 0.99504291 0.25255697 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 0.73649316 0.41238697 0.43786027 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 1.0536 D Electric field for dipole correction = -0.000000 -0.000000 -0.000508 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.0111 -92231.0219 -92231.0304 0.0191 -3.5348 Dipole moment in unit cell = -0.0000 -0.0000 -2.4466 D Electric field for dipole correction = 0.000000 0.000000 0.001179 Ry/Bohr/e siesta: 2 -92231.3894 -92230.9535 -92230.9619 0.0513 -3.6905 Dipole moment in unit cell = 0.0000 0.0000 0.7014 D Electric field for dipole correction = -0.000000 -0.000000 -0.000338 Ry/Bohr/e siesta: 3 -92231.0061 -92231.0206 -92231.0292 0.0150 -3.5264 Dipole moment in unit cell = 0.0000 0.0000 0.6867 D Electric field for dipole correction = -0.000000 -0.000000 -0.000331 Ry/Bohr/e siesta: 4 -92231.0060 -92231.0204 -92231.0288 0.0146 -3.5264 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 -92231.0057 -92231.0101 -92231.0185 0.0073 -3.5418 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 -92231.0057 -92231.0100 -92231.0184 0.0074 -3.5399 Dipole moment in unit cell = 0.0000 0.0000 0.6707 D Electric field for dipole correction = -0.000000 -0.000000 -0.000323 Ry/Bohr/e siesta: 7 -92231.0049 -92231.0051 -92231.0136 0.0032 -3.5323 Dipole moment in unit cell = 0.0000 0.0000 0.6831 D Electric field for dipole correction = -0.000000 -0.000000 -0.000329 Ry/Bohr/e siesta: 8 -92231.0049 -92231.0049 -92231.0133 0.0033 -3.5328 Dipole moment in unit cell = 0.0000 0.0000 0.6962 D Electric field for dipole correction = -0.000000 -0.000000 -0.000336 Ry/Bohr/e siesta: 9 -92231.0046 -92231.0041 -92231.0125 0.0008 -3.5322 Dipole moment in unit cell = 0.0000 0.0000 0.7002 D Electric field for dipole correction = -0.000000 -0.000000 -0.000337 Ry/Bohr/e siesta: 10 -92231.0046 -92231.0041 -92231.0125 0.0007 -3.5323 Dipole moment in unit cell = 0.0000 0.0000 0.6963 D Electric field for dipole correction = -0.000000 -0.000000 -0.000336 Ry/Bohr/e siesta: 11 -92231.0046 -92231.0042 -92231.0127 0.0004 -3.5321 Dipole moment in unit cell = 0.0000 0.0000 0.6920 D Electric field for dipole correction = -0.000000 -0.000000 -0.000334 Ry/Bohr/e siesta: E_KS(eV) = -92231.0044 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.974361 -4.159571 -0.496709 ---------------------------------------- Max 1.386899 Res 0.354199 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.399654 constrained Stress-tensor-Voigt (kbar): -21.46 -30.44 -14.17 0.07 -0.94 0.99 (Free)E + p*V (eV/cell) -92189.2200 Target enthalpy (eV/cell) -92231.0128 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 0.215 1.979 1.981 1.972 1.980 1.970 0.007 0.004 0.002 0.002 0.008 0.233 0.179 0.228 2 11.217 0.472 0.212 1.977 1.980 1.974 1.977 1.973 0.007 0.004 0.002 0.003 0.008 0.237 0.172 0.219 3 11.267 0.490 0.217 1.977 1.983 1.972 1.975 1.969 0.008 0.003 0.003 0.005 0.009 0.232 0.186 0.238 4 11.207 0.492 0.191 1.980 1.975 1.976 1.986 1.972 0.007 0.006 0.002 0.002 0.009 0.234 0.159 0.216 5 11.225 0.474 0.210 1.979 1.982 1.972 1.980 1.970 0.007 0.003 0.002 0.002 0.008 0.232 0.177 0.226 6 11.206 0.462 0.211 1.980 1.979 1.975 1.978 1.972 0.006 0.004 0.002 0.003 0.008 0.231 0.175 0.219 13 11.213 0.348 0.243 1.984 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 11.232 0.402 0.214 1.982 1.975 1.978 1.983 1.973 0.003 0.006 0.007 0.004 0.006 0.235 0.240 0.225 17 11.218 0.375 0.224 1.983 1.974 1.978 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.242 0.244 0.220 19 11.204 0.350 0.261 1.983 1.975 1.966 1.977 1.976 0.004 0.007 0.006 0.006 0.006 0.221 0.236 0.229 21 11.213 0.349 0.242 1.983 1.973 1.977 1.982 1.973 0.002 0.006 0.007 0.003 0.005 0.244 0.244 0.223 23 11.206 0.401 0.211 1.983 1.974 1.975 1.981 1.975 0.004 0.007 0.008 0.006 0.006 0.222 0.236 0.218 25 11.201 0.376 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 0.226 26 11.215 0.396 0.211 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.226 0.231 27 11.206 0.390 0.214 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 11.209 0.389 0.216 1.982 1.974 1.977 1.981 1.975 0.005 0.005 0.006 0.004 0.006 0.237 0.224 0.229 29 11.196 0.368 0.227 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.007 0.238 0.226 0.224 30 11.208 0.389 0.214 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.226 0.228 37 11.206 0.405 0.202 1.983 1.975 1.976 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.229 0.231 0.223 39 11.216 0.411 0.202 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.226 0.233 0.228 41 11.206 0.403 0.203 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.229 0.231 0.223 43 11.192 0.376 0.218 1.983 1.975 1.974 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.224 0.230 0.228 45 11.198 0.398 0.205 1.982 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.230 0.222 47 11.219 0.413 0.200 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.233 0.228 49 11.172 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 0.229 0.224 50 11.172 0.338 0.237 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 11.172 0.331 0.241 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.234 0.229 0.224 52 11.172 0.337 0.238 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.228 0.224 53 11.176 0.335 0.240 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.236 0.229 0.224 54 11.171 0.338 0.237 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 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 11.155 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.228 0.230 65 11.152 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 0.229 67 11.151 0.307 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.227 0.229 69 11.152 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 0.229 71 11.152 0.307 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.227 0.230 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 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.168 0.229 89 11.210 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 91 11.210 0.480 0.192 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 93 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 95 11.210 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.737 1.893 -0.049 1.691 1.778 1.663 -0.084 -0.107 -0.077 0.007 0.005 0.006 0.006 0.005 8 6.777 1.889 -0.048 1.709 1.840 1.650 -0.084 -0.135 -0.076 0.007 0.006 0.007 0.007 0.005 9 6.750 1.843 -0.031 1.756 1.752 1.681 -0.099 -0.095 -0.083 0.007 0.004 0.005 0.005 0.005 10 6.775 1.894 -0.052 1.706 1.871 1.624 -0.085 -0.135 -0.079 0.008 0.005 0.006 0.006 0.005 11 6.780 1.889 -0.048 1.691 1.859 1.659 -0.084 -0.138 -0.079 0.007 0.006 0.006 0.007 0.005 12 6.779 1.888 -0.048 1.708 1.845 1.650 -0.084 -0.136 -0.077 0.007 0.006 0.007 0.007 0.005 14 6.817 1.875 -0.052 1.726 1.733 1.813 -0.095 -0.102 -0.116 0.009 0.007 0.006 0.008 0.006 16 6.815 1.872 -0.051 1.730 1.752 1.787 -0.097 -0.104 -0.110 0.008 0.007 0.005 0.008 0.007 18 6.811 1.873 -0.050 1.736 1.735 1.790 -0.095 -0.101 -0.111 0.008 0.006 0.005 0.008 0.007 20 6.790 1.871 -0.048 1.735 1.743 1.757 -0.096 -0.103 -0.104 0.008 0.006 0.005 0.008 0.007 22 6.821 1.874 -0.052 1.727 1.739 1.812 -0.096 -0.102 -0.115 0.009 0.007 0.006 0.008 0.006 24 6.798 1.871 -0.048 1.734 1.749 1.762 -0.096 -0.103 -0.106 0.008 0.006 0.005 0.008 0.007 31 6.805 1.862 -0.044 1.765 1.740 1.760 -0.103 -0.104 -0.104 0.007 0.006 0.006 0.008 0.006 32 6.786 1.864 -0.041 1.758 1.717 1.761 -0.101 -0.101 -0.102 0.007 0.006 0.006 0.008 0.005 33 6.790 1.861 -0.041 1.759 1.730 1.754 -0.101 -0.102 -0.102 0.007 0.006 0.006 0.007 0.005 34 6.819 1.863 -0.046 1.778 1.727 1.779 -0.109 -0.098 -0.108 0.008 0.006 0.006 0.008 0.006 35 6.806 1.862 -0.044 1.766 1.741 1.760 -0.104 -0.104 -0.103 0.007 0.006 0.006 0.008 0.006 36 6.809 1.864 -0.045 1.771 1.726 1.773 -0.106 -0.102 -0.106 0.008 0.006 0.006 0.008 0.006 38 6.817 1.860 -0.044 1.754 1.755 1.770 -0.100 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 40 6.811 1.860 -0.043 1.754 1.746 1.770 -0.100 -0.103 -0.107 0.008 0.006 0.006 0.008 0.006 42 6.813 1.859 -0.043 1.754 1.752 1.769 -0.100 -0.103 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.816 1.859 -0.043 1.757 1.748 1.774 -0.101 -0.104 -0.107 0.008 0.006 0.006 0.008 0.006 46 6.815 1.859 -0.043 1.749 1.761 1.767 -0.099 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 48 6.811 1.860 -0.043 1.756 1.746 1.769 -0.101 -0.103 -0.106 0.008 0.006 0.006 0.008 0.006 55 6.833 1.858 -0.045 1.769 1.755 1.781 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.831 1.858 -0.045 1.769 1.749 1.783 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 57 6.834 1.858 -0.045 1.770 1.755 1.781 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.836 1.858 -0.046 1.774 1.751 1.784 -0.107 -0.105 -0.109 0.008 0.007 0.006 0.008 0.006 59 6.834 1.858 -0.045 1.770 1.756 1.781 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.829 1.858 -0.045 1.768 1.748 1.783 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 62 6.842 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 6.843 1.860 -0.048 1.768 1.779 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 1.860 -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 6.843 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 72 6.843 1.860 -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 -0.100 -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 1.721 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 1.876 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 2.663 1.679 0.007 0.182 0.362 0.182 0.019 0.011 0.014 0.025 0.045 0.056 0.042 0.040 mulliken: Qtot = 867.000 cgvc: Finished line minimization 30. Mean atomic displacement = 0.0312 * Maximum dynamic memory allocated = 946 MB siesta: ============================== Begin CG move = 84 ============================== outcoor: Atomic coordinates (fractional): 1.00428577 0.66017714 0.37704328 1 1 Zn 0.50605418 0.66221096 0.37718883 1 2 Zn 1.02299627 0.32744751 0.37743095 1 3 Zn 0.46824566 0.32724010 0.37525433 1 4 Zn 1.00443981 0.99511796 0.37684139 1 5 Zn 0.50494688 0.99341891 0.38005470 1 6 Zn 0.68746377 0.64334519 0.39101137 2 7 O 0.18357095 0.66126054 0.38887030 2 8 O 0.66416570 0.32960694 0.38971244 2 9 O 0.20682385 0.32799873 0.38420962 2 10 O 0.68562718 0.99309681 0.39049600 2 11 O 0.18399804 0.99421697 0.38854836 2 12 O 0.23599935 0.15178264 0.35214012 1 13 Zn 0.43240384 0.15093115 0.34824125 2 14 O 0.73514432 0.82424373 0.35881460 1 15 Zn 0.92707674 0.82707523 0.35224871 2 16 O 0.23496073 0.82777701 0.35577718 1 17 Zn 0.42991472 0.82839072 0.35285535 2 18 O 0.73576968 0.49454111 0.34809463 1 19 Zn 0.92930717 0.48818626 0.35277748 2 20 O 0.23540659 0.50460666 0.35218304 1 21 Zn 0.43111590 0.50259691 0.34803271 2 22 O 0.73450225 0.15303305 0.35383069 1 23 Zn 0.92871650 0.16616118 0.35291135 2 24 O 0.49284907 0.16126808 0.28277093 1 25 Zn 0.98542357 0.82848561 0.28610084 1 26 Zn 0.48511254 0.82914236 0.28638676 1 27 Zn 0.98512660 0.49458208 0.28588623 1 28 Zn 0.49261559 0.49617798 0.28307488 1 29 Zn 0.98471008 0.16185604 0.28625804 1 30 Zn 0.17845202 0.16087015 0.28698641 2 31 O 0.67981175 0.83026412 0.29113679 2 32 O 0.18068949 0.82803718 0.28894420 2 33 O 0.68496208 0.49631987 0.28615650 2 34 O 0.17792100 0.49539566 0.28689731 2 35 O 0.68527363 0.16428841 0.28849245 2 36 O 0.23524761 0.99411285 0.25238151 1 37 Zn 0.43114475 0.99377269 0.25174901 2 38 O 0.73542476 0.67109630 0.25237858 1 39 Zn 0.92947997 0.66199661 0.25259401 2 40 O 0.23503937 0.66212985 0.25234911 1 41 Zn 0.43094802 0.66394890 0.25200574 2 42 O 0.73679749 0.32800451 0.25153172 1 43 Zn 0.93019752 0.32801614 0.25247633 2 44 O 0.23508295 0.32801778 0.25239186 1 45 Zn 0.43017466 0.32943290 0.25218788 2 46 O 0.73557330 0.99392050 0.25292928 1 47 Zn 0.92980635 0.99525270 0.25257457 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 0.74416155 0.42264969 0.43563777 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 -0.1487 D Electric field for dipole correction = 0.000000 0.000000 0.000072 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.0909 -92231.0266 -92231.0350 0.0568 -3.5535 Dipole moment in unit cell = 0.0000 0.0000 7.6148 D Electric field for dipole correction = -0.000000 -0.000000 -0.003670 Ry/Bohr/e siesta: 2 -92233.0565 -92230.7543 -92230.7629 0.4201 -3.7006 Dipole moment in unit cell = 0.0000 0.0000 0.2456 D Electric field for dipole correction = -0.000000 -0.000000 -0.000118 Ry/Bohr/e siesta: 3 -92231.0700 -92231.0265 -92231.1022 0.0452 -3.5510 Dipole moment in unit cell = 0.0000 0.0000 0.6345 D Electric field for dipole correction = -0.000000 -0.000000 -0.000306 Ry/Bohr/e siesta: 4 -92231.0610 -92231.0250 -92231.0335 0.0363 -3.5541 Dipole moment in unit cell = 0.0000 0.0000 0.7742 D Electric field for dipole correction = -0.000000 -0.000000 -0.000373 Ry/Bohr/e siesta: 5 -92231.0582 -92231.0258 -92231.0342 0.0307 -3.5518 Dipole moment in unit cell = 0.0000 0.0000 0.6361 D Electric field for dipole correction = -0.000000 -0.000000 -0.000307 Ry/Bohr/e siesta: 6 -92231.0595 -92231.0333 -92231.0417 0.0189 -3.5182 Dipole moment in unit cell = 0.0000 0.0000 0.4778 D Electric field for dipole correction = -0.000000 -0.000000 -0.000230 Ry/Bohr/e siesta: 7 -92231.0570 -92231.0393 -92231.0478 0.0103 -3.5224 Dipole moment in unit cell = 0.0000 0.0000 0.6430 D Electric field for dipole correction = -0.000000 -0.000000 -0.000310 Ry/Bohr/e siesta: 8 -92231.0545 -92231.0416 -92231.0501 0.0067 -3.5391 Dipole moment in unit cell = 0.0000 0.0000 0.5992 D Electric field for dipole correction = -0.000000 -0.000000 -0.000289 Ry/Bohr/e siesta: 9 -92231.0545 -92231.0425 -92231.0510 0.0065 -3.5373 Dipole moment in unit cell = 0.0000 0.0000 0.5853 D Electric field for dipole correction = -0.000000 -0.000000 -0.000282 Ry/Bohr/e siesta: 10 -92231.0534 -92231.0469 -92231.0554 0.0015 -3.5399 Dipole moment in unit cell = 0.0000 0.0000 0.5961 D Electric field for dipole correction = -0.000000 -0.000000 -0.000287 Ry/Bohr/e siesta: 11 -92231.0534 -92231.0470 -92231.0555 0.0015 -3.5402 Dipole moment in unit cell = 0.0000 0.0000 0.5971 D Electric field for dipole correction = -0.000000 -0.000000 -0.000288 Ry/Bohr/e siesta: 12 -92231.0534 -92231.0494 -92231.0579 0.0009 -3.5401 Dipole moment in unit cell = 0.0000 0.0000 0.6009 D Electric field for dipole correction = -0.000000 -0.000000 -0.000290 Ry/Bohr/e siesta: 13 -92231.0533 -92231.0503 -92231.0587 0.0007 -3.5397 Dipole moment in unit cell = 0.0000 0.0000 0.6009 D Electric field for dipole correction = -0.000000 -0.000000 -0.000290 Ry/Bohr/e siesta: 14 -92231.0533 -92231.0512 -92231.0596 0.0004 -3.5392 Dipole moment in unit cell = 0.0000 0.0000 0.6013 D Electric field for dipole correction = -0.000000 -0.000000 -0.000290 Ry/Bohr/e siesta: E_KS(eV) = -92231.0524 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.859738 -4.392209 -0.140987 ---------------------------------------- Max 1.386031 Res 0.352203 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.356448 constrained Stress-tensor-Voigt (kbar): -21.37 -30.19 -14.40 0.08 -0.96 1.04 (Free)E + p*V (eV/cell) -92189.3424 Target enthalpy (eV/cell) -92231.0608 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 0.467 0.216 1.979 1.981 1.972 1.979 1.970 0.007 0.004 0.002 0.003 0.008 0.234 0.179 0.228 2 11.216 0.472 0.212 1.977 1.979 1.974 1.977 1.973 0.007 0.004 0.002 0.003 0.008 0.237 0.170 0.219 3 11.269 0.492 0.216 1.977 1.982 1.972 1.975 1.969 0.008 0.004 0.003 0.006 0.009 0.232 0.187 0.239 4 11.205 0.492 0.190 1.980 1.975 1.976 1.986 1.972 0.007 0.006 0.002 0.002 0.009 0.233 0.159 0.216 5 11.224 0.473 0.210 1.979 1.982 1.972 1.980 1.970 0.007 0.003 0.002 0.002 0.008 0.233 0.177 0.225 6 11.205 0.461 0.212 1.980 1.979 1.975 1.978 1.972 0.006 0.004 0.002 0.003 0.008 0.230 0.175 0.219 13 11.215 0.351 0.242 1.984 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.244 0.244 0.222 15 11.232 0.404 0.213 1.982 1.975 1.978 1.983 1.973 0.003 0.006 0.007 0.004 0.006 0.233 0.239 0.225 17 11.217 0.374 0.224 1.983 1.974 1.978 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.241 0.243 0.220 19 11.204 0.349 0.265 1.984 1.975 1.965 1.976 1.976 0.004 0.007 0.006 0.006 0.006 0.220 0.234 0.230 21 11.215 0.352 0.240 1.983 1.973 1.977 1.982 1.973 0.002 0.006 0.007 0.003 0.005 0.244 0.244 0.222 23 11.208 0.405 0.209 1.983 1.974 1.976 1.981 1.975 0.004 0.007 0.007 0.006 0.006 0.223 0.236 0.218 25 11.203 0.380 0.222 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.225 0.226 26 11.216 0.398 0.210 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.226 0.230 27 11.209 0.394 0.212 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.007 0.004 0.006 0.235 0.226 0.226 28 11.209 0.387 0.217 1.982 1.974 1.977 1.981 1.975 0.005 0.005 0.006 0.004 0.006 0.237 0.224 0.229 29 11.192 0.364 0.229 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.238 0.225 0.224 30 11.208 0.389 0.214 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.236 0.226 0.228 37 11.206 0.404 0.203 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.229 0.231 0.223 39 11.213 0.406 0.204 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.225 0.233 0.228 41 11.206 0.403 0.203 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.229 0.231 0.223 43 11.189 0.371 0.220 1.983 1.975 1.974 1.981 1.975 0.004 0.006 0.006 0.005 0.005 0.224 0.231 0.228 45 11.197 0.396 0.206 1.982 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.227 0.230 0.222 47 11.221 0.418 0.198 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.233 0.228 49 11.172 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 0.229 0.224 50 11.173 0.339 0.237 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 11.172 0.332 0.241 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.234 0.229 0.224 52 11.172 0.336 0.238 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 53 11.176 0.334 0.241 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.236 0.229 0.224 54 11.172 0.338 0.237 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 61 11.153 0.308 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 63 11.155 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.228 0.230 65 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 67 11.151 0.307 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.226 0.229 69 11.152 0.308 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 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 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 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 91 11.210 0.480 0.192 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 93 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.727 1.889 -0.047 1.692 1.762 1.663 -0.085 -0.101 -0.076 0.007 0.005 0.006 0.006 0.005 8 6.778 1.888 -0.048 1.709 1.840 1.651 -0.084 -0.135 -0.076 0.007 0.006 0.007 0.007 0.005 9 6.746 1.842 -0.030 1.755 1.749 1.682 -0.099 -0.095 -0.083 0.007 0.004 0.005 0.005 0.005 10 6.775 1.894 -0.052 1.705 1.870 1.625 -0.085 -0.135 -0.079 0.008 0.005 0.006 0.006 0.005 11 6.781 1.888 -0.048 1.688 1.861 1.661 -0.083 -0.138 -0.079 0.007 0.006 0.006 0.007 0.005 12 6.779 1.888 -0.048 1.708 1.845 1.650 -0.084 -0.136 -0.077 0.007 0.006 0.007 0.007 0.006 14 6.817 1.876 -0.052 1.726 1.731 1.813 -0.095 -0.101 -0.116 0.009 0.007 0.006 0.008 0.006 16 6.813 1.872 -0.050 1.730 1.751 1.785 -0.097 -0.104 -0.109 0.008 0.007 0.005 0.008 0.007 18 6.810 1.873 -0.050 1.734 1.735 1.789 -0.095 -0.101 -0.111 0.008 0.006 0.005 0.008 0.007 20 6.786 1.872 -0.048 1.736 1.740 1.754 -0.096 -0.102 -0.103 0.007 0.006 0.005 0.008 0.007 22 6.822 1.874 -0.052 1.726 1.739 1.813 -0.096 -0.102 -0.116 0.009 0.007 0.006 0.008 0.006 24 6.797 1.871 -0.048 1.735 1.747 1.762 -0.096 -0.103 -0.106 0.008 0.006 0.005 0.008 0.007 31 6.805 1.862 -0.044 1.764 1.740 1.761 -0.103 -0.104 -0.104 0.007 0.006 0.006 0.008 0.006 32 6.785 1.864 -0.041 1.758 1.715 1.762 -0.100 -0.100 -0.103 0.007 0.005 0.006 0.008 0.005 33 6.791 1.862 -0.041 1.760 1.732 1.753 -0.101 -0.102 -0.102 0.007 0.006 0.006 0.008 0.005 34 6.822 1.863 -0.047 1.781 1.727 1.780 -0.110 -0.098 -0.108 0.008 0.006 0.006 0.008 0.006 35 6.806 1.862 -0.044 1.765 1.741 1.760 -0.103 -0.104 -0.103 0.007 0.006 0.006 0.008 0.006 36 6.806 1.864 -0.045 1.769 1.724 1.772 -0.105 -0.101 -0.105 0.008 0.006 0.006 0.008 0.006 38 6.816 1.860 -0.043 1.753 1.754 1.770 -0.100 -0.103 -0.109 0.008 0.006 0.006 0.008 0.006 40 6.811 1.860 -0.043 1.754 1.747 1.769 -0.100 -0.104 -0.106 0.008 0.006 0.006 0.008 0.006 42 6.814 1.859 -0.043 1.753 1.752 1.770 -0.100 -0.103 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.817 1.859 -0.043 1.758 1.749 1.774 -0.101 -0.104 -0.107 0.008 0.006 0.006 0.008 0.006 46 6.816 1.859 -0.043 1.750 1.760 1.768 -0.099 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 48 6.811 1.860 -0.043 1.756 1.747 1.768 -0.101 -0.104 -0.106 0.008 0.006 0.006 0.008 0.006 55 6.833 1.858 -0.045 1.769 1.755 1.781 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.832 1.858 -0.045 1.770 1.750 1.784 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 57 6.834 1.858 -0.045 1.770 1.755 1.781 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.836 1.858 -0.046 1.773 1.752 1.784 -0.107 -0.105 -0.109 0.008 0.007 0.006 0.008 0.006 59 6.834 1.858 -0.045 1.769 1.756 1.781 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.829 1.858 -0.045 1.768 1.748 1.783 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 62 6.842 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 6.843 1.860 -0.048 1.768 1.779 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 1.860 -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 6.843 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 72 6.843 1.860 -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 -0.100 -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 1.721 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 1.643 -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 2.680 1.651 0.007 0.193 0.361 0.202 0.021 0.009 0.015 0.030 0.046 0.057 0.043 0.045 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 947 MB siesta: ============================== Begin CG move = 85 ============================== outcoor: Atomic coordinates (fractional): 1.00462733 0.66023040 0.37716961 1 1 Zn 0.50637028 0.66180573 0.37720485 1 2 Zn 1.02289098 0.32741088 0.37752513 1 3 Zn 0.46970550 0.32708525 0.37556680 1 4 Zn 1.00476907 0.99504183 0.37699261 1 5 Zn 0.50501659 0.99421904 0.38017540 1 6 Zn 0.68788864 0.64138845 0.39136971 2 7 O 0.18373107 0.66145396 0.38879955 2 8 O 0.66618556 0.33165883 0.39041945 2 9 O 0.20670378 0.32805811 0.38434144 2 10 O 0.68554601 0.99256096 0.39042241 2 11 O 0.18421784 0.99420268 0.38841956 2 12 O 0.23639155 0.15204777 0.35220404 1 13 Zn 0.43330425 0.15139157 0.34830401 2 14 O 0.73516467 0.82383202 0.35882823 1 15 Zn 0.92688245 0.82690435 0.35219670 2 16 O 0.23516177 0.82760635 0.35566814 1 17 Zn 0.43017925 0.82822921 0.35305506 2 18 O 0.73587271 0.49472185 0.34703089 1 19 Zn 0.92947685 0.48850593 0.35255454 2 20 O 0.23564187 0.50436850 0.35238765 1 21 Zn 0.43198330 0.50198277 0.34834354 2 22 O 0.73416002 0.15332290 0.35434095 1 23 Zn 0.92871984 0.16547296 0.35274208 2 24 O 0.49254806 0.16218458 0.28270130 1 25 Zn 0.98604410 0.82855830 0.28592936 1 26 Zn 0.48490713 0.82961101 0.28650676 1 27 Zn 0.98531926 0.49424818 0.28574630 1 28 Zn 0.49196661 0.49676708 0.28312409 1 29 Zn 0.98458133 0.16199473 0.28630943 1 30 Zn 0.17866706 0.16079817 0.28690616 2 31 O 0.68032055 0.82925284 0.29120554 2 32 O 0.18061423 0.82805493 0.28888822 2 33 O 0.68382003 0.49577808 0.28563885 2 34 O 0.17816961 0.49545059 0.28686064 2 35 O 0.68520508 0.16484387 0.28868605 2 36 O 0.23493166 0.99405245 0.25236635 1 37 Zn 0.43108177 0.99416965 0.25171854 2 38 O 0.73534934 0.67152318 0.25213350 1 39 Zn 0.92893961 0.66157093 0.25259087 2 40 O 0.23499659 0.66231905 0.25237247 1 41 Zn 0.43111071 0.66440772 0.25215613 2 42 O 0.73695576 0.32761681 0.25145735 1 43 Zn 0.93001131 0.32815994 0.25239706 2 44 O 0.23468479 0.32805944 0.25248871 1 45 Zn 0.42984556 0.33023774 0.25205423 2 46 O 0.73553575 0.99386202 0.25301160 1 47 Zn 0.92940363 0.99546249 0.25259217 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 0.75182994 0.43291242 0.43341528 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 -0.2093 D Electric field for dipole correction = 0.000000 0.000000 0.000101 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.1197 -92231.0633 -92231.0717 0.0669 -3.5585 Dipole moment in unit cell = 0.0000 0.0000 7.4361 D Electric field for dipole correction = -0.000000 -0.000000 -0.003584 Ry/Bohr/e siesta: 2 -92232.9251 -92230.7884 -92230.7970 0.3202 -3.7091 Dipole moment in unit cell = 0.0000 0.0000 0.2571 D Electric field for dipole correction = -0.000000 -0.000000 -0.000124 Ry/Bohr/e siesta: 3 -92231.0961 -92231.0631 -92231.1220 0.0499 -3.5565 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: 4 -92231.0896 -92231.0620 -92231.0705 0.0386 -3.5592 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: 5 -92231.0856 -92231.0627 -92231.0712 0.0291 -3.5547 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: 6 -92231.0857 -92231.0665 -92231.0749 0.0175 -3.5257 Dipole moment in unit cell = 0.0000 0.0000 0.5301 D Electric field for dipole correction = -0.000000 -0.000000 -0.000255 Ry/Bohr/e siesta: 7 -92231.0826 -92231.0703 -92231.0787 0.0086 -3.5339 Dipole moment in unit cell = 0.0000 0.0000 0.5654 D Electric field for dipole correction = -0.000000 -0.000000 -0.000273 Ry/Bohr/e siesta: 8 -92231.0824 -92231.0722 -92231.0807 0.0053 -3.5440 Dipole moment in unit cell = 0.0000 0.0000 0.5160 D Electric field for dipole correction = -0.000000 -0.000000 -0.000249 Ry/Bohr/e siesta: 9 -92231.0813 -92231.0753 -92231.0837 0.0025 -3.5425 Dipole moment in unit cell = 0.0000 0.0000 0.5225 D Electric field for dipole correction = -0.000000 -0.000000 -0.000252 Ry/Bohr/e siesta: 10 -92231.0812 -92231.0762 -92231.0846 0.0015 -3.5448 Dipole moment in unit cell = 0.0000 0.0000 0.5243 D Electric field for dipole correction = -0.000000 -0.000000 -0.000253 Ry/Bohr/e siesta: 11 -92231.0812 -92231.0781 -92231.0865 0.0010 -3.5447 Dipole moment in unit cell = 0.0000 0.0000 0.5291 D Electric field for dipole correction = -0.000000 -0.000000 -0.000255 Ry/Bohr/e siesta: 12 -92231.0812 -92231.0783 -92231.0867 0.0009 -3.5448 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 -92231.0812 -92231.0795 -92231.0880 0.0004 -3.5439 Dipole moment in unit cell = 0.0000 0.0000 0.5303 D Electric field for dipole correction = -0.000000 -0.000000 -0.000256 Ry/Bohr/e siesta: E_KS(eV) = -92231.0796 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.869209 -4.571418 -0.211619 ---------------------------------------- Max 1.385360 Res 0.354415 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.389202 constrained Stress-tensor-Voigt (kbar): -21.20 -29.90 -14.54 0.12 -0.94 1.10 (Free)E + p*V (eV/cell) -92189.5727 Target enthalpy (eV/cell) -92231.0880 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 0.465 0.217 1.978 1.981 1.972 1.979 1.970 0.007 0.004 0.002 0.003 0.008 0.234 0.179 0.229 2 11.214 0.473 0.212 1.977 1.979 1.975 1.977 1.973 0.007 0.004 0.002 0.003 0.008 0.237 0.169 0.218 3 11.272 0.493 0.215 1.977 1.982 1.973 1.974 1.969 0.008 0.004 0.003 0.006 0.009 0.231 0.189 0.239 4 11.204 0.493 0.189 1.980 1.975 1.976 1.986 1.972 0.007 0.006 0.002 0.002 0.009 0.233 0.158 0.216 5 11.224 0.473 0.210 1.979 1.982 1.972 1.980 1.970 0.007 0.003 0.002 0.003 0.008 0.233 0.177 0.225 6 11.203 0.460 0.212 1.980 1.979 1.975 1.978 1.972 0.006 0.004 0.002 0.003 0.008 0.230 0.175 0.219 13 11.216 0.354 0.240 1.984 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.244 0.244 0.222 15 11.232 0.406 0.211 1.982 1.975 1.977 1.983 1.973 0.003 0.006 0.007 0.004 0.006 0.232 0.239 0.226 17 11.216 0.373 0.225 1.983 1.974 1.978 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.241 0.243 0.220 19 11.205 0.350 0.269 1.984 1.975 1.963 1.976 1.976 0.004 0.007 0.006 0.006 0.006 0.220 0.231 0.231 21 11.216 0.355 0.239 1.983 1.973 1.977 1.982 1.973 0.002 0.006 0.007 0.003 0.005 0.244 0.244 0.222 23 11.210 0.409 0.206 1.983 1.974 1.976 1.981 1.975 0.004 0.007 0.007 0.005 0.006 0.223 0.235 0.218 25 11.205 0.383 0.220 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.225 0.226 26 11.217 0.400 0.209 1.982 1.974 1.977 1.981 1.975 0.005 0.005 0.006 0.004 0.006 0.237 0.226 0.230 27 11.211 0.398 0.211 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.007 0.004 0.006 0.235 0.226 0.226 28 11.209 0.385 0.218 1.982 1.974 1.977 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.238 0.224 0.229 29 11.189 0.360 0.230 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.238 0.225 0.223 30 11.208 0.389 0.213 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.236 0.227 0.227 37 11.206 0.403 0.203 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.229 0.231 0.223 39 11.210 0.401 0.207 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.225 0.233 0.228 41 11.206 0.403 0.203 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.229 0.231 0.223 43 11.187 0.366 0.223 1.983 1.975 1.974 1.981 1.975 0.004 0.006 0.006 0.005 0.005 0.224 0.231 0.228 45 11.197 0.394 0.207 1.982 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.227 0.230 0.222 47 11.223 0.422 0.196 1.983 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.227 0.233 0.228 49 11.172 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 0.224 50 11.174 0.340 0.237 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 11.172 0.333 0.240 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.234 0.229 0.224 52 11.172 0.336 0.239 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.228 0.225 53 11.175 0.333 0.241 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.236 0.229 0.224 54 11.173 0.339 0.237 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 61 11.153 0.308 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 63 11.155 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.228 0.230 65 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 67 11.150 0.306 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.226 0.226 0.229 69 11.152 0.308 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 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 0.227 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 0.481 0.191 1.981 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 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.719 1.883 -0.043 1.695 1.749 1.664 -0.086 -0.096 -0.075 0.007 0.005 0.006 0.006 0.005 8 6.779 1.888 -0.048 1.709 1.840 1.652 -0.084 -0.134 -0.076 0.007 0.006 0.007 0.007 0.006 9 6.738 1.839 -0.028 1.753 1.742 1.681 -0.099 -0.092 -0.082 0.007 0.004 0.004 0.005 0.005 10 6.775 1.894 -0.052 1.704 1.870 1.627 -0.085 -0.135 -0.079 0.008 0.006 0.006 0.006 0.005 11 6.782 1.887 -0.048 1.685 1.863 1.663 -0.083 -0.138 -0.079 0.007 0.006 0.006 0.007 0.005 12 6.780 1.888 -0.048 1.708 1.846 1.650 -0.084 -0.136 -0.076 0.007 0.006 0.007 0.007 0.006 14 6.817 1.876 -0.052 1.726 1.730 1.814 -0.095 -0.101 -0.116 0.008 0.007 0.006 0.008 0.006 16 6.811 1.872 -0.050 1.731 1.751 1.782 -0.098 -0.104 -0.108 0.008 0.006 0.005 0.008 0.007 18 6.808 1.873 -0.050 1.733 1.735 1.787 -0.095 -0.100 -0.111 0.008 0.006 0.005 0.008 0.007 20 6.783 1.874 -0.049 1.736 1.738 1.751 -0.097 -0.101 -0.103 0.007 0.006 0.005 0.008 0.007 22 6.822 1.874 -0.052 1.725 1.739 1.814 -0.095 -0.102 -0.116 0.009 0.007 0.006 0.008 0.006 24 6.797 1.871 -0.047 1.736 1.746 1.762 -0.096 -0.102 -0.106 0.007 0.006 0.005 0.008 0.007 31 6.805 1.862 -0.044 1.762 1.741 1.761 -0.103 -0.104 -0.104 0.007 0.006 0.006 0.008 0.006 32 6.784 1.864 -0.041 1.757 1.712 1.764 -0.100 -0.100 -0.103 0.007 0.005 0.006 0.008 0.005 33 6.793 1.862 -0.042 1.761 1.733 1.753 -0.102 -0.103 -0.102 0.007 0.006 0.006 0.008 0.005 34 6.825 1.862 -0.047 1.784 1.727 1.781 -0.111 -0.097 -0.109 0.008 0.006 0.006 0.008 0.006 35 6.805 1.862 -0.044 1.764 1.742 1.760 -0.103 -0.104 -0.103 0.007 0.006 0.006 0.008 0.006 36 6.804 1.864 -0.045 1.768 1.723 1.771 -0.105 -0.101 -0.105 0.007 0.006 0.006 0.008 0.006 38 6.814 1.860 -0.043 1.752 1.753 1.770 -0.100 -0.103 -0.108 0.008 0.006 0.006 0.008 0.006 40 6.810 1.860 -0.043 1.754 1.748 1.768 -0.100 -0.104 -0.106 0.008 0.006 0.006 0.008 0.006 42 6.814 1.860 -0.043 1.753 1.752 1.771 -0.100 -0.103 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.818 1.859 -0.043 1.758 1.750 1.774 -0.102 -0.104 -0.107 0.008 0.006 0.006 0.008 0.006 46 6.816 1.859 -0.043 1.750 1.759 1.769 -0.099 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 48 6.811 1.860 -0.043 1.756 1.748 1.767 -0.101 -0.104 -0.106 0.008 0.006 0.006 0.008 0.006 55 6.833 1.858 -0.045 1.770 1.755 1.781 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.833 1.858 -0.046 1.771 1.750 1.784 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 57 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 58 6.837 1.858 -0.046 1.773 1.752 1.784 -0.107 -0.105 -0.109 0.008 0.007 0.006 0.008 0.006 59 6.834 1.858 -0.045 1.769 1.756 1.781 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.828 1.858 -0.045 1.768 1.747 1.783 -0.105 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 62 6.842 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 6.843 1.860 -0.048 1.768 1.779 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 1.768 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 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.843 1.860 -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 1.870 -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 1.815 -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 1.721 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 1.643 -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 -0.038 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 2.698 1.621 0.007 0.202 0.360 0.224 0.024 0.009 0.016 0.035 0.046 0.059 0.043 0.051 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 948 MB siesta: ============================== Begin CG move = 86 ============================== outcoor: Atomic coordinates (fractional): 1.00496890 0.66028366 0.37729594 1 1 Zn 0.50668638 0.66140050 0.37722087 1 2 Zn 1.02278570 0.32737426 0.37761931 1 3 Zn 0.47116535 0.32693040 0.37587928 1 4 Zn 1.00509834 0.99496571 0.37714382 1 5 Zn 0.50508629 0.99501917 0.38029611 1 6 Zn 0.68831351 0.63943172 0.39172806 2 7 O 0.18389120 0.66164739 0.38872881 2 8 O 0.66820542 0.33371072 0.39112647 2 9 O 0.20658372 0.32811749 0.38447325 2 10 O 0.68546484 0.99202511 0.39034881 2 11 O 0.18443764 0.99418839 0.38829077 2 12 O 0.23678374 0.15231291 0.35226797 1 13 Zn 0.43420466 0.15185199 0.34836676 2 14 O 0.73518502 0.82342032 0.35884185 1 15 Zn 0.92668817 0.82673346 0.35214470 2 16 O 0.23536281 0.82743570 0.35555911 1 17 Zn 0.43044377 0.82806771 0.35325476 2 18 O 0.73597574 0.49490260 0.34596716 1 19 Zn 0.92964653 0.48882560 0.35233161 2 20 O 0.23587714 0.50413034 0.35259226 1 21 Zn 0.43285071 0.50136864 0.34865438 2 22 O 0.73381779 0.15361275 0.35485122 1 23 Zn 0.92872319 0.16478474 0.35257281 2 24 O 0.49224705 0.16310107 0.28263166 1 25 Zn 0.98666462 0.82863099 0.28575788 1 26 Zn 0.48470171 0.83007966 0.28662675 1 27 Zn 0.98551191 0.49391428 0.28560637 1 28 Zn 0.49131764 0.49735617 0.28317329 1 29 Zn 0.98445259 0.16213341 0.28636081 1 30 Zn 0.17888210 0.16072619 0.28682591 2 31 O 0.68082935 0.82824156 0.29127428 2 32 O 0.18053897 0.82807267 0.28883224 2 33 O 0.68267799 0.49523629 0.28512120 2 34 O 0.17841821 0.49550551 0.28682397 2 35 O 0.68513653 0.16539934 0.28887964 2 36 O 0.23461572 0.99399205 0.25235118 1 37 Zn 0.43101880 0.99456662 0.25168807 2 38 O 0.73527391 0.67195006 0.25188842 1 39 Zn 0.92839926 0.66114525 0.25258773 2 40 O 0.23495381 0.66250825 0.25239584 1 41 Zn 0.43127340 0.66486654 0.25230652 2 42 O 0.73711402 0.32722910 0.25138298 1 43 Zn 0.92982510 0.32830374 0.25231778 2 44 O 0.23428663 0.32810109 0.25258556 1 45 Zn 0.42951646 0.33104257 0.25192058 2 46 O 0.73549820 0.99380353 0.25309392 1 47 Zn 0.92900092 0.99567229 0.25260977 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 0.75949833 0.44317514 0.43119278 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 -0.2417 D Electric field for dipole correction = 0.000000 0.000000 0.000116 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.1345 -92231.0907 -92231.0992 0.0790 -3.5602 Dipole moment in unit cell = 0.0000 0.0000 7.2162 D Electric field for dipole correction = -0.000000 -0.000000 -0.003478 Ry/Bohr/e siesta: 2 -92232.7911 -92230.8146 -92230.8232 0.2303 -3.6944 Dipole moment in unit cell = 0.0000 0.0000 0.3028 D Electric field for dipole correction = -0.000000 -0.000000 -0.000146 Ry/Bohr/e siesta: 3 -92231.1093 -92231.0903 -92231.1232 0.0548 -3.5590 Dipole moment in unit cell = 0.0000 0.0000 0.5321 D Electric field for dipole correction = -0.000000 -0.000000 -0.000256 Ry/Bohr/e siesta: 4 -92231.1050 -92231.0890 -92231.0974 0.0441 -3.5611 Dipole moment in unit cell = 0.0000 0.0000 0.6694 D Electric field for dipole correction = -0.000000 -0.000000 -0.000323 Ry/Bohr/e siesta: 5 -92231.0997 -92231.0883 -92231.0967 0.0242 -3.5521 Dipole moment in unit cell = 0.0000 0.0000 0.5011 D Electric field for dipole correction = -0.000000 -0.000000 -0.000242 Ry/Bohr/e siesta: 6 -92231.1012 -92231.0871 -92231.0955 0.0184 -3.5267 Dipole moment in unit cell = 0.0000 0.0000 0.5845 D Electric field for dipole correction = -0.000000 -0.000000 -0.000282 Ry/Bohr/e siesta: 7 -92231.0974 -92231.0872 -92231.0956 0.0093 -3.5395 Dipole moment in unit cell = 0.0000 0.0000 0.5191 D Electric field for dipole correction = -0.000000 -0.000000 -0.000250 Ry/Bohr/e siesta: 8 -92231.0975 -92231.0878 -92231.0963 0.0056 -3.5467 Dipole moment in unit cell = 0.0000 0.0000 0.5113 D Electric field for dipole correction = -0.000000 -0.000000 -0.000246 Ry/Bohr/e siesta: 9 -92231.0964 -92231.0898 -92231.0982 0.0026 -3.5485 Dipole moment in unit cell = 0.0000 0.0000 0.4713 D Electric field for dipole correction = -0.000000 -0.000000 -0.000227 Ry/Bohr/e siesta: 10 -92231.0962 -92231.0907 -92231.0992 0.0018 -3.5466 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: 11 -92231.0962 -92231.0926 -92231.1010 0.0009 -3.5465 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: 12 -92231.0962 -92231.0929 -92231.1013 0.0010 -3.5466 Dipole moment in unit cell = 0.0000 0.0000 0.4778 D Electric field for dipole correction = -0.000000 -0.000000 -0.000230 Ry/Bohr/e siesta: 13 -92231.0962 -92231.0943 -92231.1027 0.0003 -3.5455 Dipole moment in unit cell = 0.0000 0.0000 0.4791 D Electric field for dipole correction = -0.000000 -0.000000 -0.000231 Ry/Bohr/e siesta: E_KS(eV) = -92231.0944 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.829914 -4.607054 -0.273379 ---------------------------------------- Max 1.384573 Res 0.361124 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.637565 constrained Stress-tensor-Voigt (kbar): -21.05 -29.65 -14.69 0.16 -0.89 1.15 (Free)E + p*V (eV/cell) -92189.7416 Target enthalpy (eV/cell) -92231.1028 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 0.464 0.218 1.978 1.981 1.972 1.978 1.970 0.008 0.004 0.002 0.003 0.008 0.235 0.181 0.230 2 11.212 0.473 0.212 1.976 1.979 1.975 1.977 1.973 0.007 0.004 0.002 0.003 0.008 0.237 0.167 0.217 3 11.275 0.496 0.213 1.977 1.982 1.973 1.974 1.968 0.008 0.004 0.003 0.006 0.009 0.231 0.190 0.240 4 11.204 0.494 0.189 1.980 1.975 1.977 1.986 1.972 0.007 0.006 0.002 0.002 0.009 0.232 0.158 0.215 5 11.223 0.473 0.210 1.979 1.982 1.972 1.980 1.970 0.007 0.003 0.002 0.003 0.008 0.233 0.176 0.225 6 11.202 0.459 0.212 1.980 1.979 1.975 1.979 1.972 0.006 0.004 0.002 0.003 0.008 0.230 0.175 0.219 13 11.217 0.357 0.239 1.984 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.244 0.244 0.221 15 11.231 0.408 0.210 1.982 1.976 1.977 1.983 1.973 0.004 0.006 0.007 0.004 0.006 0.230 0.239 0.226 17 11.215 0.372 0.225 1.983 1.974 1.978 1.982 1.973 0.003 0.006 0.007 0.004 0.005 0.241 0.243 0.220 19 11.206 0.352 0.273 1.984 1.975 1.962 1.975 1.977 0.004 0.008 0.006 0.007 0.006 0.219 0.228 0.232 21 11.218 0.358 0.238 1.983 1.973 1.977 1.982 1.973 0.002 0.006 0.007 0.003 0.005 0.244 0.244 0.222 23 11.213 0.414 0.203 1.983 1.974 1.976 1.982 1.975 0.004 0.007 0.008 0.005 0.006 0.224 0.235 0.217 25 11.207 0.387 0.219 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.225 0.226 26 11.217 0.401 0.208 1.981 1.975 1.977 1.981 1.975 0.005 0.005 0.006 0.004 0.006 0.236 0.226 0.229 27 11.214 0.402 0.209 1.982 1.974 1.977 1.981 1.975 0.004 0.006 0.007 0.004 0.006 0.235 0.226 0.226 28 11.208 0.383 0.220 1.982 1.974 1.977 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.238 0.225 0.230 29 11.187 0.357 0.232 1.980 1.974 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.238 0.224 0.223 30 11.207 0.389 0.213 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.235 0.227 0.227 37 11.205 0.402 0.204 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.229 0.231 0.223 39 11.207 0.396 0.210 1.983 1.975 1.974 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.224 0.233 0.228 41 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 0.229 0.231 0.223 43 11.184 0.362 0.225 1.983 1.975 1.974 1.981 1.975 0.004 0.006 0.006 0.005 0.005 0.224 0.231 0.228 45 11.196 0.393 0.208 1.982 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.227 0.230 0.222 47 11.225 0.426 0.194 1.983 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.227 0.233 0.228 49 11.172 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 0.224 50 11.175 0.340 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 0.224 51 11.173 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 0.224 52 11.172 0.335 0.239 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.228 0.225 53 11.174 0.332 0.242 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.236 0.229 0.224 54 11.173 0.340 0.236 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.227 0.224 61 11.152 0.308 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 63 11.155 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.227 0.229 0.230 65 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 67 11.150 0.306 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.226 0.226 0.229 69 11.152 0.308 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 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 0.227 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 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 87 11.209 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.168 0.229 89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 91 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.223 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 6.712 1.874 -0.039 1.700 1.738 1.666 -0.088 -0.093 -0.074 0.007 0.005 0.006 0.006 0.005 8 6.779 1.887 -0.048 1.709 1.840 1.653 -0.084 -0.134 -0.076 0.007 0.006 0.007 0.007 0.006 9 6.726 1.836 -0.026 1.749 1.733 1.677 -0.098 -0.090 -0.080 0.007 0.005 0.004 0.005 0.004 10 6.774 1.894 -0.052 1.702 1.869 1.628 -0.084 -0.135 -0.079 0.008 0.006 0.006 0.006 0.005 11 6.783 1.886 -0.048 1.682 1.866 1.665 -0.082 -0.138 -0.079 0.007 0.006 0.006 0.007 0.005 12 6.780 1.887 -0.048 1.708 1.847 1.650 -0.084 -0.136 -0.076 0.007 0.006 0.007 0.007 0.006 14 6.817 1.876 -0.052 1.726 1.729 1.815 -0.095 -0.101 -0.116 0.008 0.007 0.006 0.008 0.006 16 6.809 1.872 -0.050 1.732 1.750 1.779 -0.098 -0.103 -0.107 0.008 0.006 0.005 0.008 0.007 18 6.806 1.873 -0.050 1.732 1.735 1.786 -0.094 -0.100 -0.110 0.008 0.006 0.005 0.008 0.007 20 6.779 1.876 -0.050 1.737 1.736 1.747 -0.097 -0.100 -0.102 0.007 0.006 0.005 0.008 0.007 22 6.822 1.873 -0.052 1.724 1.740 1.815 -0.095 -0.102 -0.116 0.009 0.007 0.006 0.008 0.006 24 6.796 1.871 -0.047 1.737 1.743 1.763 -0.097 -0.101 -0.106 0.007 0.006 0.005 0.008 0.007 31 6.805 1.862 -0.044 1.761 1.741 1.762 -0.102 -0.104 -0.104 0.007 0.006 0.006 0.008 0.006 32 6.783 1.864 -0.041 1.757 1.710 1.765 -0.100 -0.099 -0.103 0.007 0.005 0.006 0.008 0.005 33 6.795 1.862 -0.042 1.762 1.734 1.753 -0.102 -0.103 -0.102 0.007 0.006 0.006 0.008 0.005 34 6.828 1.862 -0.047 1.788 1.726 1.782 -0.112 -0.097 -0.109 0.008 0.006 0.006 0.008 0.006 35 6.805 1.862 -0.044 1.762 1.742 1.760 -0.103 -0.104 -0.103 0.007 0.006 0.006 0.008 0.006 36 6.801 1.865 -0.044 1.767 1.721 1.770 -0.104 -0.101 -0.104 0.007 0.006 0.006 0.008 0.005 38 6.813 1.860 -0.043 1.751 1.752 1.770 -0.100 -0.103 -0.108 0.008 0.006 0.006 0.008 0.006 40 6.810 1.859 -0.042 1.754 1.750 1.767 -0.101 -0.104 -0.106 0.008 0.006 0.006 0.008 0.006 42 6.814 1.860 -0.043 1.753 1.751 1.772 -0.100 -0.103 -0.109 0.008 0.006 0.006 0.008 0.006 44 6.819 1.859 -0.044 1.759 1.750 1.773 -0.102 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 46 6.816 1.859 -0.043 1.750 1.759 1.770 -0.099 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 48 6.811 1.860 -0.043 1.756 1.750 1.766 -0.101 -0.104 -0.106 0.008 0.006 0.006 0.008 0.006 55 6.834 1.858 -0.045 1.770 1.755 1.781 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.835 1.858 -0.046 1.772 1.751 1.785 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 57 6.833 1.858 -0.045 1.770 1.754 1.780 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.837 1.858 -0.046 1.773 1.753 1.784 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 59 6.834 1.858 -0.045 1.769 1.756 1.781 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.827 1.858 -0.045 1.767 1.746 1.783 -0.105 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 62 6.842 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 6.843 1.860 -0.048 1.768 1.779 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 1.768 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 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.843 1.860 -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 1.870 -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 1.815 -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 1.721 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 1.643 -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 2.715 1.588 0.007 0.210 0.359 0.247 0.027 0.010 0.018 0.041 0.047 0.061 0.044 0.055 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 949 MB siesta: ============================== Begin CG move = 87 ============================== outcoor: Atomic coordinates (fractional): 1.00531046 0.66033691 0.37742227 1 1 Zn 0.50700247 0.66099527 0.37723688 1 2 Zn 1.02268041 0.32733763 0.37771349 1 3 Zn 0.47262519 0.32677556 0.37619176 1 4 Zn 1.00542760 0.99488958 0.37729503 1 5 Zn 0.50515599 0.99581930 0.38041682 1 6 Zn 0.68873837 0.63747499 0.39208641 2 7 O 0.18405132 0.66184082 0.38865806 2 8 O 0.67022528 0.33576260 0.39183349 2 9 O 0.20646365 0.32817687 0.38460507 2 10 O 0.68538367 0.99148926 0.39027522 2 11 O 0.18465745 0.99417410 0.38816197 2 12 O 0.23717593 0.15257804 0.35233189 1 13 Zn 0.43510508 0.15231242 0.34842951 2 14 O 0.73520538 0.82300862 0.35885548 1 15 Zn 0.92649388 0.82656258 0.35209269 2 16 O 0.23556385 0.82726504 0.35545008 1 17 Zn 0.43070830 0.82790620 0.35345447 2 18 O 0.73607877 0.49508334 0.34490342 1 19 Zn 0.92981621 0.48914527 0.35210868 2 20 O 0.23611242 0.50389219 0.35279687 1 21 Zn 0.43371811 0.50075450 0.34896521 2 22 O 0.73347556 0.15390260 0.35536148 1 23 Zn 0.92872653 0.16409652 0.35240354 2 24 O 0.49194604 0.16401756 0.28256202 1 25 Zn 0.98728515 0.82870368 0.28558640 1 26 Zn 0.48449630 0.83054832 0.28674674 1 27 Zn 0.98570456 0.49358037 0.28546644 1 28 Zn 0.49066867 0.49794526 0.28322249 1 29 Zn 0.98432384 0.16227210 0.28641220 1 30 Zn 0.17909714 0.16065422 0.28674567 2 31 O 0.68133815 0.82723028 0.29134303 2 32 O 0.18046371 0.82809042 0.28877626 2 33 O 0.68153594 0.49469449 0.28460355 2 34 O 0.17866682 0.49556044 0.28678730 2 35 O 0.68506797 0.16595480 0.28907323 2 36 O 0.23429977 0.99393165 0.25233601 1 37 Zn 0.43095582 0.99496358 0.25165761 2 38 O 0.73519849 0.67237695 0.25164333 1 39 Zn 0.92785891 0.66071957 0.25258458 2 40 O 0.23491103 0.66269744 0.25241921 1 41 Zn 0.43143609 0.66532536 0.25245691 2 42 O 0.73727228 0.32684140 0.25130861 1 43 Zn 0.92963888 0.32844754 0.25223851 2 44 O 0.23388847 0.32814274 0.25268241 1 45 Zn 0.42918737 0.33184741 0.25178693 2 46 O 0.73546065 0.99374504 0.25317623 1 47 Zn 0.92859820 0.99588208 0.25262737 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 0.76716672 0.45343787 0.42897028 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 -0.2441 D Electric field for dipole correction = 0.000000 0.000000 0.000118 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.1166 -92231.0881 -92231.0966 0.0917 -3.5603 Dipole moment in unit cell = 0.0000 0.0000 6.8227 D Electric field for dipole correction = -0.000000 -0.000000 -0.003288 Ry/Bohr/e siesta: 2 -92232.5301 -92230.8235 -92230.8320 0.2144 -3.6853 Dipole moment in unit cell = 0.0000 0.0000 0.4160 D Electric field for dipole correction = -0.000000 -0.000000 -0.000200 Ry/Bohr/e siesta: 3 -92231.0904 -92231.0861 -92231.1034 0.0569 -3.5608 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: 4 -92231.0887 -92231.0848 -92231.0932 0.0475 -3.5625 Dipole moment in unit cell = 0.0000 0.0000 0.7181 D Electric field for dipole correction = -0.000000 -0.000000 -0.000346 Ry/Bohr/e siesta: 5 -92231.0848 -92231.0770 -92231.0854 0.0194 -3.5412 Dipole moment in unit cell = 0.0000 0.0000 0.4720 D Electric field for dipole correction = -0.000000 -0.000000 -0.000227 Ry/Bohr/e siesta: 6 -92231.0891 -92231.0721 -92231.0805 0.0211 -3.5207 Dipole moment in unit cell = 0.0000 0.0000 0.6135 D Electric field for dipole correction = -0.000000 -0.000000 -0.000296 Ry/Bohr/e siesta: 7 -92231.0832 -92231.0709 -92231.0793 0.0124 -3.5377 Dipole moment in unit cell = 0.0000 0.0000 0.4871 D Electric field for dipole correction = -0.000000 -0.000000 -0.000235 Ry/Bohr/e siesta: 8 -92231.0821 -92231.0688 -92231.0773 0.0079 -3.5483 Dipole moment in unit cell = 0.0000 0.0000 0.4449 D Electric field for dipole correction = -0.000000 -0.000000 -0.000214 Ry/Bohr/e siesta: 9 -92231.0806 -92231.0712 -92231.0796 0.0029 -3.5478 Dipole moment in unit cell = 0.0000 0.0000 0.4323 D Electric field for dipole correction = -0.000000 -0.000000 -0.000208 Ry/Bohr/e siesta: 10 -92231.0804 -92231.0720 -92231.0804 0.0019 -3.5468 Dipole moment in unit cell = 0.0000 0.0000 0.4375 D Electric field for dipole correction = -0.000000 -0.000000 -0.000211 Ry/Bohr/e siesta: 11 -92231.0803 -92231.0749 -92231.0834 0.0011 -3.5467 Dipole moment in unit cell = 0.0000 0.0000 0.4364 D Electric field for dipole correction = -0.000000 -0.000000 -0.000210 Ry/Bohr/e siesta: 12 -92231.0803 -92231.0751 -92231.0835 0.0010 -3.5467 Dipole moment in unit cell = 0.0000 0.0000 0.4389 D Electric field for dipole correction = -0.000000 -0.000000 -0.000212 Ry/Bohr/e siesta: 13 -92231.0802 -92231.0774 -92231.0859 0.0003 -3.5457 Dipole moment in unit cell = 0.0000 0.0000 0.4389 D Electric field for dipole correction = -0.000000 -0.000000 -0.000212 Ry/Bohr/e siesta: E_KS(eV) = -92231.0774 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.723686 -4.561622 -0.119321 ---------------------------------------- Max 1.383772 Res 0.370825 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.829571 constrained Stress-tensor-Voigt (kbar): -20.89 -29.41 -14.86 0.23 -0.83 1.19 (Free)E + p*V (eV/cell) -92189.8722 Target enthalpy (eV/cell) -92231.0859 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 0.465 0.219 1.977 1.980 1.972 1.977 1.970 0.008 0.004 0.002 0.004 0.008 0.235 0.183 0.231 2 11.209 0.474 0.211 1.976 1.979 1.975 1.977 1.973 0.007 0.004 0.002 0.003 0.008 0.237 0.166 0.216 3 11.278 0.500 0.212 1.977 1.982 1.973 1.974 1.968 0.008 0.004 0.003 0.006 0.009 0.231 0.191 0.240 4 11.205 0.496 0.188 1.980 1.975 1.977 1.986 1.972 0.007 0.006 0.003 0.002 0.009 0.232 0.158 0.215 5 11.223 0.473 0.210 1.979 1.982 1.972 1.980 1.970 0.007 0.003 0.002 0.003 0.008 0.233 0.176 0.225 6 11.201 0.458 0.212 1.980 1.979 1.975 1.979 1.972 0.006 0.004 0.002 0.003 0.008 0.230 0.175 0.219 13 11.219 0.360 0.237 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.244 0.244 0.221 15 11.231 0.410 0.209 1.982 1.976 1.977 1.983 1.973 0.004 0.006 0.007 0.004 0.006 0.229 0.239 0.227 17 11.214 0.371 0.226 1.983 1.974 1.978 1.982 1.973 0.003 0.006 0.007 0.004 0.005 0.241 0.242 0.220 19 11.207 0.356 0.275 1.984 1.975 1.961 1.974 1.977 0.004 0.008 0.006 0.007 0.006 0.219 0.224 0.232 21 11.219 0.360 0.237 1.983 1.973 1.978 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.244 0.243 0.222 23 11.216 0.419 0.200 1.983 1.974 1.976 1.982 1.975 0.004 0.007 0.008 0.005 0.006 0.224 0.235 0.217 25 11.209 0.390 0.217 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.224 0.226 26 11.218 0.403 0.208 1.981 1.975 1.977 1.981 1.975 0.005 0.005 0.006 0.004 0.006 0.236 0.226 0.229 27 11.217 0.406 0.207 1.982 1.974 1.977 1.981 1.975 0.004 0.006 0.007 0.004 0.006 0.235 0.226 0.226 28 11.208 0.380 0.222 1.982 1.974 1.977 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.238 0.225 0.230 29 11.184 0.353 0.234 1.980 1.974 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.238 0.224 0.223 30 11.207 0.389 0.213 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.227 37 11.205 0.400 0.205 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.228 0.231 0.223 39 11.204 0.390 0.213 1.983 1.975 1.974 1.981 1.976 0.004 0.006 0.007 0.005 0.005 0.224 0.233 0.228 41 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 0.229 0.231 0.223 43 11.182 0.357 0.228 1.982 1.975 1.974 1.980 1.975 0.004 0.006 0.006 0.005 0.005 0.224 0.231 0.228 45 11.195 0.391 0.208 1.982 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.230 0.222 47 11.228 0.430 0.192 1.984 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.226 0.233 0.228 49 11.172 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 0.224 50 11.176 0.341 0.236 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.228 0.225 51 11.173 0.335 0.240 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.223 52 11.171 0.334 0.239 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.228 0.225 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 0.236 0.229 0.224 54 11.174 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 0.227 0.224 61 11.152 0.308 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 63 11.156 0.309 0.252 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 11.153 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 67 11.150 0.306 0.254 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.226 0.226 0.229 69 11.152 0.308 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 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 0.227 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 0.243 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 0.339 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 0.481 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 6.708 1.865 -0.035 1.707 1.730 1.667 -0.090 -0.091 -0.073 0.007 0.005 0.005 0.005 0.005 8 6.780 1.887 -0.048 1.709 1.839 1.654 -0.084 -0.134 -0.076 0.007 0.006 0.007 0.007 0.006 9 6.712 1.833 -0.022 1.742 1.724 1.671 -0.095 -0.087 -0.077 0.006 0.005 0.003 0.005 0.004 10 6.774 1.893 -0.052 1.701 1.868 1.630 -0.084 -0.134 -0.079 0.008 0.006 0.006 0.006 0.005 11 6.784 1.885 -0.048 1.679 1.869 1.667 -0.082 -0.138 -0.079 0.007 0.006 0.006 0.007 0.005 12 6.781 1.887 -0.048 1.708 1.848 1.649 -0.084 -0.136 -0.076 0.007 0.006 0.007 0.007 0.006 14 6.817 1.877 -0.052 1.726 1.728 1.815 -0.094 -0.101 -0.117 0.008 0.007 0.006 0.008 0.006 16 6.807 1.872 -0.049 1.733 1.749 1.776 -0.098 -0.103 -0.107 0.008 0.006 0.005 0.008 0.007 18 6.804 1.873 -0.049 1.730 1.735 1.785 -0.094 -0.100 -0.110 0.008 0.006 0.005 0.008 0.007 20 6.776 1.878 -0.051 1.738 1.734 1.742 -0.098 -0.099 -0.101 0.007 0.006 0.006 0.008 0.007 22 6.822 1.873 -0.052 1.723 1.740 1.815 -0.095 -0.102 -0.116 0.008 0.007 0.006 0.008 0.006 24 6.795 1.871 -0.047 1.738 1.741 1.763 -0.097 -0.101 -0.106 0.007 0.006 0.005 0.008 0.007 31 6.804 1.862 -0.044 1.759 1.742 1.762 -0.102 -0.104 -0.105 0.007 0.006 0.006 0.008 0.006 32 6.783 1.864 -0.041 1.757 1.707 1.767 -0.100 -0.099 -0.103 0.007 0.005 0.006 0.008 0.005 33 6.796 1.863 -0.043 1.763 1.736 1.752 -0.102 -0.103 -0.102 0.007 0.006 0.006 0.008 0.005 34 6.830 1.862 -0.047 1.791 1.726 1.783 -0.113 -0.096 -0.109 0.008 0.006 0.006 0.008 0.006 35 6.805 1.862 -0.044 1.761 1.743 1.760 -0.102 -0.104 -0.104 0.007 0.006 0.006 0.008 0.006 36 6.798 1.865 -0.044 1.765 1.719 1.769 -0.104 -0.101 -0.104 0.007 0.006 0.006 0.008 0.005 38 6.811 1.860 -0.043 1.750 1.751 1.770 -0.100 -0.102 -0.108 0.008 0.006 0.006 0.008 0.006 40 6.810 1.859 -0.042 1.754 1.751 1.765 -0.101 -0.104 -0.105 0.008 0.006 0.006 0.008 0.006 42 6.815 1.860 -0.043 1.752 1.751 1.773 -0.099 -0.103 -0.109 0.008 0.006 0.006 0.008 0.006 44 6.820 1.859 -0.044 1.760 1.751 1.773 -0.102 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 46 6.817 1.859 -0.043 1.750 1.758 1.771 -0.100 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 48 6.811 1.860 -0.043 1.757 1.751 1.764 -0.101 -0.104 -0.105 0.008 0.006 0.006 0.008 0.006 55 6.834 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 6.836 1.858 -0.046 1.772 1.751 1.786 -0.107 -0.105 -0.109 0.008 0.007 0.006 0.008 0.006 57 6.833 1.858 -0.045 1.771 1.754 1.780 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.838 1.858 -0.046 1.773 1.754 1.784 -0.107 -0.106 -0.109 0.008 0.007 0.007 0.008 0.006 59 6.833 1.858 -0.045 1.769 1.756 1.780 -0.105 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.827 1.858 -0.045 1.767 1.746 1.783 -0.105 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 62 6.842 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 6.842 1.860 -0.048 1.768 1.779 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 1.768 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 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.843 1.860 -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 1.870 -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 1.815 -0.108 -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 1.643 -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 2.730 1.551 0.007 0.216 0.358 0.271 0.031 0.011 0.022 0.046 0.050 0.062 0.046 0.059 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 950 MB siesta: ============================== Begin CG move = 88 ============================== outcoor: Atomic coordinates (fractional): 1.00498981 0.66028692 0.37730368 1 1 Zn 0.50670573 0.66137569 0.37722185 1 2 Zn 1.02277925 0.32737201 0.37762508 1 3 Zn 0.47125474 0.32692092 0.37589842 1 4 Zn 1.00511850 0.99496105 0.37715308 1 5 Zn 0.50509055 0.99506816 0.38030350 1 6 Zn 0.68833952 0.63931191 0.39175000 2 7 O 0.18390100 0.66165924 0.38872447 2 8 O 0.66832910 0.33383636 0.39116976 2 9 O 0.20657637 0.32812113 0.38448133 2 10 O 0.68545987 0.99199230 0.39034431 2 11 O 0.18445110 0.99418752 0.38828288 2 12 O 0.23680776 0.15232914 0.35227188 1 13 Zn 0.43425980 0.15188019 0.34837060 2 14 O 0.73518627 0.82339511 0.35884269 1 15 Zn 0.92667627 0.82672300 0.35214151 2 16 O 0.23537512 0.82742525 0.35555243 1 17 Zn 0.43045997 0.82805782 0.35326699 2 18 O 0.73598205 0.49491366 0.34590202 1 19 Zn 0.92965692 0.48884517 0.35231796 2 20 O 0.23589155 0.50411576 0.35260479 1 21 Zn 0.43290382 0.50133103 0.34867341 2 22 O 0.73379683 0.15363050 0.35488246 1 23 Zn 0.92872339 0.16474260 0.35256244 2 24 O 0.49222861 0.16315719 0.28262740 1 25 Zn 0.98670262 0.82863544 0.28574738 1 26 Zn 0.48468914 0.83010836 0.28663410 1 27 Zn 0.98552371 0.49389383 0.28559780 1 28 Zn 0.49127790 0.49739224 0.28317630 1 29 Zn 0.98444470 0.16214191 0.28636396 1 30 Zn 0.17889527 0.16072179 0.28682100 2 31 O 0.68086051 0.82817964 0.29127849 2 32 O 0.18053436 0.82807376 0.28882881 2 33 O 0.68260806 0.49520311 0.28508951 2 34 O 0.17843344 0.49550888 0.28682173 2 35 O 0.68513233 0.16543335 0.28889149 2 36 O 0.23459637 0.99398835 0.25235025 1 37 Zn 0.43101494 0.99459092 0.25168621 2 38 O 0.73526929 0.67197620 0.25187341 1 39 Zn 0.92836618 0.66111919 0.25258754 2 40 O 0.23495119 0.66251983 0.25239727 1 41 Zn 0.43128336 0.66489463 0.25231573 2 42 O 0.73712371 0.32720536 0.25137842 1 43 Zn 0.92981369 0.32831255 0.25231293 2 44 O 0.23426225 0.32810364 0.25259149 1 45 Zn 0.42949631 0.33109185 0.25191240 2 46 O 0.73549590 0.99379995 0.25309896 1 47 Zn 0.92897626 0.99568513 0.25261085 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 0.75996788 0.44380355 0.43105669 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 1.6421 D Electric field for dipole correction = -0.000000 -0.000000 -0.000791 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.1641 -92231.0203 -92231.0287 0.0923 -3.5653 Dipole moment in unit cell = -0.0000 -0.0000 -9.2674 D Electric field for dipole correction = 0.000000 0.000000 0.004467 Ry/Bohr/e siesta: 2 -92235.6550 -92230.5560 -92230.5643 1.1412 -3.9173 Dipole moment in unit cell = 0.0000 0.0000 1.0265 D Electric field for dipole correction = -0.000000 -0.000000 -0.000495 Ry/Bohr/e siesta: 3 -92231.1217 -92231.0256 -92231.0401 0.0741 -3.5405 Dipole moment in unit cell = 0.0000 0.0000 0.3930 D Electric field for dipole correction = -0.000000 -0.000000 -0.000189 Ry/Bohr/e siesta: 4 -92231.1064 -92231.0276 -92231.0360 0.0520 -3.5295 Dipole moment in unit cell = 0.0000 0.0000 0.4836 D Electric field for dipole correction = -0.000000 -0.000000 -0.000233 Ry/Bohr/e siesta: 5 -92231.1060 -92231.0285 -92231.0370 0.0539 -3.5311 Dipole moment in unit cell = 0.0000 0.0000 0.5675 D Electric field for dipole correction = -0.000000 -0.000000 -0.000274 Ry/Bohr/e siesta: 6 -92231.1028 -92231.0613 -92231.0698 0.0183 -3.5719 Dipole moment in unit cell = 0.0000 0.0000 0.4592 D Electric field for dipole correction = -0.000000 -0.000000 -0.000221 Ry/Bohr/e siesta: 7 -92231.1014 -92231.0607 -92231.0691 0.0178 -3.5668 Dipole moment in unit cell = 0.0000 0.0000 0.3901 D Electric field for dipole correction = -0.000000 -0.000000 -0.000188 Ry/Bohr/e siesta: 8 -92231.0978 -92231.0811 -92231.0895 0.0077 -3.5438 Dipole moment in unit cell = 0.0000 0.0000 0.4523 D Electric field for dipole correction = -0.000000 -0.000000 -0.000218 Ry/Bohr/e siesta: 9 -92231.0979 -92231.0845 -92231.0929 0.0082 -3.5446 Dipole moment in unit cell = 0.0000 0.0000 0.4748 D Electric field for dipole correction = -0.000000 -0.000000 -0.000229 Ry/Bohr/e siesta: 10 -92231.0965 -92231.0912 -92231.0997 0.0018 -3.5446 Dipole moment in unit cell = 0.0000 0.0000 0.4936 D Electric field for dipole correction = -0.000000 -0.000000 -0.000238 Ry/Bohr/e siesta: 11 -92231.0964 -92231.0919 -92231.1003 0.0019 -3.5453 Dipole moment in unit cell = 0.0000 0.0000 0.4806 D Electric field for dipole correction = -0.000000 -0.000000 -0.000232 Ry/Bohr/e siesta: 12 -92231.0962 -92231.0938 -92231.1022 0.0011 -3.5452 Dipole moment in unit cell = 0.0000 0.0000 0.4839 D Electric field for dipole correction = -0.000000 -0.000000 -0.000233 Ry/Bohr/e siesta: 13 -92231.0962 -92231.0939 -92231.1024 0.0011 -3.5454 Dipole moment in unit cell = 0.0000 0.0000 0.4755 D Electric field for dipole correction = -0.000000 -0.000000 -0.000229 Ry/Bohr/e siesta: 14 -92231.0963 -92231.0949 -92231.1033 0.0003 -3.5462 Dipole moment in unit cell = 0.0000 0.0000 0.4740 D Electric field for dipole correction = -0.000000 -0.000000 -0.000228 Ry/Bohr/e siesta: E_KS(eV) = -92231.0954 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.824467 -4.600391 -0.274919 ---------------------------------------- Max 1.384621 Res 0.361637 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.650213 constrained Stress-tensor-Voigt (kbar): -21.04 -29.64 -14.71 0.16 -0.89 1.15 (Free)E + p*V (eV/cell) -92189.7478 Target enthalpy (eV/cell) -92231.1038 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 0.464 0.218 1.978 1.981 1.972 1.978 1.970 0.008 0.004 0.002 0.004 0.008 0.235 0.181 0.230 2 11.212 0.473 0.212 1.976 1.979 1.975 1.977 1.973 0.007 0.004 0.002 0.003 0.008 0.237 0.167 0.217 3 11.275 0.496 0.213 1.977 1.982 1.973 1.974 1.968 0.008 0.004 0.003 0.006 0.009 0.231 0.190 0.240 4 11.205 0.494 0.189 1.980 1.975 1.977 1.986 1.972 0.007 0.006 0.002 0.002 0.009 0.232 0.158 0.215 5 11.223 0.473 0.210 1.979 1.982 1.972 1.980 1.970 0.007 0.003 0.002 0.003 0.008 0.233 0.176 0.225 6 11.202 0.459 0.212 1.980 1.979 1.975 1.979 1.972 0.006 0.004 0.002 0.003 0.008 0.230 0.175 0.219 13 11.217 0.357 0.239 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.244 0.244 0.221 15 11.231 0.408 0.210 1.982 1.976 1.977 1.983 1.973 0.004 0.006 0.007 0.004 0.006 0.230 0.239 0.226 17 11.215 0.372 0.226 1.983 1.974 1.978 1.982 1.973 0.003 0.006 0.007 0.004 0.005 0.241 0.243 0.220 19 11.206 0.352 0.273 1.984 1.975 1.962 1.975 1.977 0.004 0.008 0.006 0.007 0.006 0.219 0.228 0.232 21 11.218 0.358 0.238 1.983 1.973 1.977 1.982 1.973 0.002 0.006 0.007 0.003 0.005 0.244 0.244 0.222 23 11.213 0.414 0.203 1.983 1.974 1.976 1.982 1.975 0.004 0.007 0.008 0.005 0.006 0.224 0.235 0.217 25 11.207 0.387 0.219 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.224 0.226 26 11.217 0.401 0.208 1.981 1.975 1.977 1.981 1.975 0.005 0.005 0.006 0.004 0.006 0.236 0.226 0.229 27 11.214 0.402 0.209 1.982 1.974 1.977 1.981 1.975 0.004 0.006 0.007 0.004 0.006 0.235 0.226 0.226 28 11.208 0.383 0.220 1.982 1.974 1.977 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.238 0.225 0.230 29 11.186 0.356 0.232 1.980 1.974 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.238 0.224 0.223 30 11.207 0.389 0.213 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.235 0.227 0.227 37 11.205 0.401 0.204 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.229 0.231 0.223 39 11.206 0.395 0.210 1.983 1.975 1.974 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.224 0.233 0.228 41 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 0.229 0.231 0.223 43 11.184 0.361 0.226 1.983 1.975 1.974 1.981 1.975 0.004 0.006 0.006 0.005 0.005 0.224 0.231 0.228 45 11.196 0.392 0.208 1.982 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.227 0.230 0.222 47 11.225 0.426 0.194 1.983 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.227 0.233 0.228 49 11.172 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 0.224 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 0.234 0.228 0.224 51 11.173 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 0.228 0.224 52 11.172 0.335 0.239 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.228 0.225 53 11.174 0.332 0.242 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.236 0.229 0.224 54 11.173 0.340 0.236 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.227 0.224 61 11.152 0.308 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 63 11.155 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.227 0.229 0.230 65 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 67 11.150 0.306 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.226 0.226 0.229 69 11.152 0.308 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 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 0.227 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 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 87 11.209 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.168 0.229 89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 91 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.223 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 6.712 1.874 -0.039 1.701 1.738 1.666 -0.088 -0.093 -0.074 0.007 0.005 0.006 0.006 0.005 8 6.779 1.887 -0.048 1.709 1.840 1.653 -0.084 -0.134 -0.076 0.007 0.006 0.007 0.007 0.006 9 6.725 1.836 -0.025 1.748 1.732 1.677 -0.097 -0.089 -0.080 0.007 0.005 0.004 0.005 0.004 10 6.774 1.894 -0.052 1.702 1.869 1.628 -0.084 -0.135 -0.079 0.008 0.006 0.006 0.006 0.005 11 6.783 1.886 -0.048 1.682 1.866 1.665 -0.082 -0.138 -0.079 0.007 0.006 0.006 0.007 0.005 12 6.780 1.887 -0.048 1.708 1.847 1.650 -0.084 -0.136 -0.076 0.007 0.006 0.007 0.007 0.006 14 6.817 1.876 -0.052 1.726 1.729 1.815 -0.095 -0.101 -0.116 0.008 0.007 0.006 0.008 0.006 16 6.809 1.872 -0.050 1.732 1.750 1.779 -0.098 -0.103 -0.107 0.008 0.006 0.005 0.008 0.007 18 6.806 1.873 -0.050 1.732 1.735 1.786 -0.094 -0.100 -0.110 0.008 0.006 0.005 0.008 0.007 20 6.779 1.876 -0.050 1.737 1.736 1.746 -0.097 -0.100 -0.102 0.007 0.006 0.005 0.008 0.007 22 6.822 1.873 -0.052 1.724 1.740 1.815 -0.095 -0.102 -0.116 0.009 0.007 0.006 0.008 0.006 24 6.796 1.871 -0.047 1.737 1.743 1.763 -0.097 -0.101 -0.106 0.007 0.006 0.005 0.008 0.007 31 6.805 1.862 -0.044 1.761 1.741 1.762 -0.102 -0.104 -0.104 0.007 0.006 0.006 0.008 0.006 32 6.783 1.864 -0.041 1.757 1.710 1.765 -0.100 -0.099 -0.103 0.007 0.005 0.006 0.008 0.005 33 6.795 1.862 -0.042 1.762 1.735 1.753 -0.102 -0.103 -0.102 0.007 0.006 0.006 0.008 0.005 34 6.828 1.862 -0.047 1.788 1.726 1.782 -0.112 -0.097 -0.109 0.008 0.006 0.006 0.008 0.006 35 6.805 1.862 -0.044 1.762 1.742 1.760 -0.103 -0.104 -0.103 0.007 0.006 0.006 0.008 0.006 36 6.801 1.865 -0.044 1.767 1.721 1.770 -0.104 -0.101 -0.104 0.007 0.006 0.006 0.008 0.005 38 6.813 1.860 -0.043 1.751 1.752 1.770 -0.100 -0.103 -0.108 0.008 0.006 0.006 0.008 0.006 40 6.810 1.859 -0.042 1.754 1.750 1.767 -0.101 -0.104 -0.106 0.008 0.006 0.006 0.008 0.006 42 6.814 1.860 -0.043 1.752 1.751 1.772 -0.100 -0.103 -0.109 0.008 0.006 0.006 0.008 0.006 44 6.819 1.859 -0.044 1.759 1.750 1.773 -0.102 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 46 6.816 1.859 -0.043 1.750 1.759 1.770 -0.099 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 48 6.811 1.860 -0.043 1.756 1.750 1.765 -0.101 -0.104 -0.106 0.008 0.006 0.006 0.008 0.006 55 6.834 1.858 -0.045 1.770 1.755 1.781 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.835 1.858 -0.046 1.772 1.751 1.785 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 57 6.833 1.858 -0.045 1.770 1.754 1.780 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.837 1.858 -0.046 1.773 1.753 1.784 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 59 6.834 1.858 -0.045 1.769 1.756 1.781 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.827 1.858 -0.045 1.767 1.746 1.783 -0.105 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 62 6.842 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 6.843 1.860 -0.048 1.768 1.779 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 1.768 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 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.843 1.860 -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 1.870 -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 1.815 -0.108 -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 1.643 -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 2.716 1.586 0.007 0.210 0.359 0.249 0.027 0.010 0.019 0.041 0.048 0.061 0.044 0.055 mulliken: Qtot = 867.000 cgvc: Finished line minimization 31. Mean atomic displacement = 0.0308 * Maximum dynamic memory allocated = 951 MB siesta: ============================== Begin CG move = 89 ============================== outcoor: Atomic coordinates (fractional): 1.00490852 0.66040483 0.37737386 1 1 Zn 0.50679197 0.66123776 0.37725180 1 2 Zn 1.02264540 0.32725120 0.37768082 1 3 Zn 0.47402922 0.32691691 0.37651009 1 4 Zn 1.00502243 0.99473095 0.37718507 1 5 Zn 0.50487870 0.99531485 0.38031465 1 6 Zn 0.68915881 0.63694386 0.39218355 2 7 O 0.18434595 0.66177987 0.38866161 2 8 O 0.67003341 0.33638671 0.39160206 2 9 O 0.20639726 0.32808828 0.38460693 2 10 O 0.68562315 0.99159886 0.39036976 2 11 O 0.18492618 0.99425750 0.38816456 2 12 O 0.23700270 0.15250435 0.35226670 1 13 Zn 0.43485310 0.15278433 0.34853264 2 14 O 0.73524148 0.82283377 0.35888879 1 15 Zn 0.92665399 0.82660307 0.35213121 2 16 O 0.23543532 0.82744966 0.35551795 1 17 Zn 0.43110675 0.82791950 0.35346768 2 18 O 0.73588835 0.49469444 0.34490633 1 19 Zn 0.92977318 0.48916266 0.35209378 2 20 O 0.23606723 0.50385458 0.35261011 1 21 Zn 0.43347739 0.50064662 0.34894178 2 22 O 0.73396302 0.15440745 0.35564140 1 23 Zn 0.92886037 0.16439162 0.35253913 2 24 O 0.49205627 0.16353241 0.28271273 1 25 Zn 0.98678491 0.82851033 0.28570865 1 26 Zn 0.48476171 0.83043935 0.28672040 1 27 Zn 0.98562347 0.49394214 0.28547955 1 28 Zn 0.49006115 0.49764190 0.28314268 1 29 Zn 0.98447202 0.16217434 0.28636156 1 30 Zn 0.17906679 0.16068194 0.28684430 2 31 O 0.68118156 0.82739333 0.29138962 2 32 O 0.18066364 0.82815288 0.28878884 2 33 O 0.68152345 0.49522065 0.28425965 2 34 O 0.17884556 0.49570370 0.28690496 2 35 O 0.68504911 0.16549286 0.28916980 2 36 O 0.23462619 0.99398637 0.25228494 1 37 Zn 0.43087687 0.99504027 0.25179860 2 38 O 0.73521871 0.67196261 0.25165325 1 39 Zn 0.92804597 0.66101170 0.25259396 2 40 O 0.23512975 0.66262873 0.25235838 1 41 Zn 0.43127017 0.66535059 0.25241777 2 42 O 0.73715288 0.32680765 0.25133741 1 43 Zn 0.92983546 0.32832336 0.25222172 2 44 O 0.23420521 0.32816438 0.25257112 1 45 Zn 0.42924582 0.33151797 0.25181100 2 46 O 0.73517360 0.99390818 0.25322111 1 47 Zn 0.92866663 0.99566089 0.25261549 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 0.76676943 0.45406627 0.42888145 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 -0.2905 D Electric field for dipole correction = 0.000000 0.000000 0.000140 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.1899 -92231.1433 -92231.1518 0.0924 -3.5609 Dipole moment in unit cell = 0.0000 0.0000 7.3258 D Electric field for dipole correction = -0.000000 -0.000000 -0.003531 Ry/Bohr/e siesta: 2 -92232.9431 -92230.8583 -92230.8668 0.2546 -3.6894 Dipole moment in unit cell = 0.0000 0.0000 0.2847 D Electric field for dipole correction = -0.000000 -0.000000 -0.000137 Ry/Bohr/e siesta: 3 -92231.1634 -92231.1427 -92231.1796 0.0622 -3.5597 Dipole moment in unit cell = 0.0000 0.0000 0.5242 D Electric field for dipole correction = -0.000000 -0.000000 -0.000253 Ry/Bohr/e siesta: 4 -92231.1597 -92231.1415 -92231.1499 0.0490 -3.5621 Dipole moment in unit cell = 0.0000 0.0000 0.6709 D Electric field for dipole correction = -0.000000 -0.000000 -0.000323 Ry/Bohr/e siesta: 5 -92231.1548 -92231.1405 -92231.1489 0.0232 -3.5514 Dipole moment in unit cell = 0.0000 0.0000 0.4580 D Electric field for dipole correction = -0.000000 -0.000000 -0.000221 Ry/Bohr/e siesta: 6 -92231.1583 -92231.1386 -92231.1470 0.0197 -3.5231 Dipole moment in unit cell = 0.0000 0.0000 0.5697 D Electric field for dipole correction = -0.000000 -0.000000 -0.000275 Ry/Bohr/e siesta: 7 -92231.1533 -92231.1389 -92231.1474 0.0112 -3.5384 Dipole moment in unit cell = 0.0000 0.0000 0.4722 D Electric field for dipole correction = -0.000000 -0.000000 -0.000228 Ry/Bohr/e siesta: 8 -92231.1528 -92231.1400 -92231.1484 0.0081 -3.5487 Dipole moment in unit cell = 0.0000 0.0000 0.4644 D Electric field for dipole correction = -0.000000 -0.000000 -0.000224 Ry/Bohr/e siesta: 9 -92231.1518 -92231.1418 -92231.1503 0.0039 -3.5501 Dipole moment in unit cell = 0.0000 0.0000 0.4219 D Electric field for dipole correction = -0.000000 -0.000000 -0.000203 Ry/Bohr/e siesta: 10 -92231.1512 -92231.1437 -92231.1521 0.0022 -3.5473 Dipole moment in unit cell = 0.0000 0.0000 0.4140 D Electric field for dipole correction = -0.000000 -0.000000 -0.000200 Ry/Bohr/e siesta: 11 -92231.1511 -92231.1458 -92231.1543 0.0011 -3.5470 Dipole moment in unit cell = 0.0000 0.0000 0.4301 D Electric field for dipole correction = -0.000000 -0.000000 -0.000207 Ry/Bohr/e siesta: 12 -92231.1511 -92231.1464 -92231.1549 0.0011 -3.5472 Dipole moment in unit cell = 0.0000 0.0000 0.4302 D Electric field for dipole correction = -0.000000 -0.000000 -0.000207 Ry/Bohr/e siesta: 13 -92231.1510 -92231.1484 -92231.1568 0.0003 -3.5462 Dipole moment in unit cell = 0.0000 0.0000 0.4305 D Electric field for dipole correction = -0.000000 -0.000000 -0.000207 Ry/Bohr/e siesta: E_KS(eV) = -92231.1485 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.675187 -4.583873 -0.142496 ---------------------------------------- Max 1.383896 Res 0.360557 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.644379 constrained Stress-tensor-Voigt (kbar): -20.60 -29.47 -14.84 0.15 -0.88 1.22 (Free)E + p*V (eV/cell) -92190.1010 Target enthalpy (eV/cell) -92231.1570 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 11.237 0.466 0.219 1.977 1.980 1.973 1.977 1.970 0.008 0.004 0.002 0.004 0.008 0.235 0.182 0.232 2 11.211 0.476 0.211 1.976 1.979 1.975 1.977 1.974 0.007 0.004 0.002 0.003 0.009 0.237 0.165 0.216 3 11.277 0.498 0.212 1.977 1.982 1.973 1.974 1.968 0.008 0.004 0.003 0.006 0.009 0.231 0.191 0.240 4 11.204 0.494 0.188 1.980 1.975 1.977 1.986 1.973 0.007 0.006 0.003 0.002 0.009 0.232 0.158 0.215 5 11.222 0.473 0.210 1.979 1.982 1.972 1.980 1.970 0.007 0.003 0.002 0.003 0.008 0.233 0.175 0.225 6 11.202 0.459 0.212 1.980 1.979 1.975 1.979 1.972 0.006 0.004 0.002 0.003 0.008 0.230 0.175 0.219 13 11.218 0.359 0.237 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.244 0.244 0.221 15 11.233 0.412 0.208 1.982 1.976 1.977 1.983 1.973 0.004 0.006 0.007 0.004 0.006 0.229 0.239 0.227 17 11.215 0.372 0.226 1.983 1.974 1.978 1.982 1.973 0.003 0.006 0.007 0.004 0.005 0.242 0.243 0.219 19 11.208 0.357 0.274 1.984 1.975 1.961 1.974 1.977 0.004 0.008 0.006 0.007 0.006 0.219 0.224 0.232 21 11.218 0.360 0.237 1.983 1.973 1.977 1.982 1.973 0.002 0.006 0.007 0.003 0.005 0.244 0.243 0.222 23 11.216 0.420 0.200 1.983 1.974 1.976 1.982 1.975 0.004 0.007 0.008 0.005 0.006 0.224 0.235 0.217 25 11.208 0.389 0.217 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.224 0.226 26 11.218 0.402 0.208 1.981 1.975 1.977 1.981 1.975 0.005 0.005 0.006 0.004 0.006 0.237 0.226 0.229 27 11.216 0.405 0.208 1.982 1.974 1.977 1.981 1.975 0.004 0.006 0.007 0.004 0.006 0.235 0.226 0.226 28 11.209 0.382 0.221 1.982 1.974 1.977 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.238 0.225 0.230 29 11.184 0.354 0.233 1.980 1.974 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.238 0.224 0.223 30 11.207 0.390 0.212 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.235 0.227 0.227 37 11.205 0.401 0.205 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.229 0.231 0.223 39 11.203 0.389 0.213 1.983 1.975 1.974 1.981 1.976 0.004 0.006 0.007 0.005 0.005 0.224 0.233 0.228 41 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 0.229 0.231 0.224 43 11.184 0.359 0.227 1.982 1.975 1.974 1.980 1.975 0.004 0.006 0.006 0.005 0.005 0.224 0.231 0.228 45 11.196 0.392 0.208 1.982 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.230 0.222 47 11.228 0.430 0.192 1.984 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.226 0.233 0.228 49 11.173 0.333 0.241 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.235 0.229 0.224 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 0.234 0.228 0.225 51 11.173 0.335 0.240 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.223 52 11.171 0.334 0.240 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.228 0.225 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 0.236 0.229 0.224 54 11.174 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 0.227 0.224 61 11.152 0.308 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 63 11.156 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.227 0.229 0.230 65 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 67 11.150 0.306 0.254 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.226 0.226 0.229 69 11.152 0.308 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 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 0.227 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 0.243 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 0.339 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 0.223 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 6.707 1.864 -0.035 1.708 1.729 1.668 -0.091 -0.090 -0.074 0.007 0.005 0.005 0.005 0.005 8 6.778 1.887 -0.048 1.708 1.839 1.653 -0.084 -0.134 -0.077 0.007 0.006 0.007 0.007 0.006 9 6.716 1.834 -0.024 1.745 1.727 1.672 -0.096 -0.088 -0.078 0.007 0.005 0.003 0.005 0.004 10 6.773 1.894 -0.051 1.702 1.867 1.629 -0.084 -0.134 -0.078 0.008 0.006 0.006 0.006 0.005 11 6.782 1.886 -0.048 1.677 1.869 1.667 -0.082 -0.139 -0.079 0.007 0.006 0.006 0.006 0.005 12 6.780 1.887 -0.048 1.708 1.848 1.649 -0.084 -0.136 -0.077 0.007 0.006 0.007 0.007 0.006 14 6.816 1.876 -0.052 1.726 1.727 1.814 -0.094 -0.101 -0.116 0.008 0.007 0.006 0.008 0.006 16 6.809 1.872 -0.050 1.733 1.750 1.778 -0.098 -0.104 -0.107 0.008 0.006 0.005 0.008 0.007 18 6.805 1.874 -0.050 1.729 1.735 1.787 -0.094 -0.100 -0.110 0.008 0.006 0.005 0.008 0.007 20 6.776 1.878 -0.051 1.738 1.734 1.742 -0.098 -0.099 -0.101 0.007 0.006 0.006 0.008 0.007 22 6.821 1.873 -0.052 1.724 1.738 1.814 -0.095 -0.102 -0.116 0.008 0.007 0.006 0.008 0.006 24 6.797 1.871 -0.047 1.737 1.743 1.763 -0.097 -0.101 -0.106 0.007 0.006 0.005 0.008 0.007 31 6.804 1.862 -0.044 1.761 1.741 1.762 -0.102 -0.104 -0.105 0.007 0.006 0.006 0.008 0.005 32 6.782 1.864 -0.041 1.758 1.707 1.766 -0.100 -0.099 -0.103 0.007 0.005 0.006 0.008 0.005 33 6.795 1.862 -0.042 1.763 1.734 1.752 -0.102 -0.103 -0.102 0.007 0.006 0.006 0.008 0.005 34 6.829 1.862 -0.047 1.788 1.726 1.784 -0.113 -0.096 -0.110 0.008 0.006 0.006 0.008 0.006 35 6.805 1.862 -0.044 1.762 1.742 1.760 -0.103 -0.104 -0.104 0.007 0.006 0.006 0.008 0.006 36 6.797 1.865 -0.044 1.764 1.719 1.768 -0.104 -0.101 -0.104 0.007 0.006 0.006 0.008 0.005 38 6.812 1.860 -0.043 1.751 1.752 1.770 -0.100 -0.103 -0.108 0.008 0.006 0.006 0.008 0.006 40 6.811 1.859 -0.042 1.754 1.751 1.767 -0.101 -0.104 -0.105 0.008 0.006 0.006 0.008 0.006 42 6.815 1.860 -0.043 1.752 1.751 1.773 -0.100 -0.103 -0.109 0.008 0.006 0.006 0.008 0.006 44 6.819 1.859 -0.044 1.759 1.751 1.773 -0.102 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 46 6.817 1.859 -0.043 1.750 1.759 1.771 -0.100 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 48 6.811 1.860 -0.043 1.756 1.750 1.765 -0.101 -0.104 -0.105 0.008 0.006 0.006 0.008 0.006 55 6.834 1.858 -0.046 1.770 1.755 1.781 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.836 1.858 -0.046 1.772 1.751 1.785 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 57 6.833 1.858 -0.045 1.771 1.754 1.780 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.838 1.858 -0.046 1.773 1.754 1.784 -0.107 -0.106 -0.109 0.008 0.007 0.007 0.008 0.006 59 6.834 1.858 -0.045 1.769 1.756 1.781 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.827 1.858 -0.045 1.767 1.746 1.783 -0.105 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 62 6.842 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 6.842 1.860 -0.048 1.768 1.779 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 1.772 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.859 -0.048 1.768 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 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.843 1.860 -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 1.870 -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 1.815 -0.108 -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 1.643 -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 2.728 1.550 0.007 0.216 0.359 0.269 0.031 0.011 0.022 0.046 0.050 0.062 0.046 0.059 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 953 MB siesta: ============================== Begin CG move = 90 ============================== outcoor: Atomic coordinates (fractional): 1.00482723 0.66052274 0.37744405 1 1 Zn 0.50687821 0.66109984 0.37728175 1 2 Zn 1.02251155 0.32713039 0.37773655 1 3 Zn 0.47680371 0.32691290 0.37712176 1 4 Zn 1.00492635 0.99450085 0.37721706 1 5 Zn 0.50466684 0.99556155 0.38032579 1 6 Zn 0.68997809 0.63457581 0.39261711 2 7 O 0.18479090 0.66190051 0.38859875 2 8 O 0.67173772 0.33893705 0.39203435 2 9 O 0.20621816 0.32805544 0.38473253 2 10 O 0.68578643 0.99120542 0.39039522 2 11 O 0.18540125 0.99432748 0.38804624 2 12 O 0.23719765 0.15267956 0.35226152 1 13 Zn 0.43544641 0.15368848 0.34869469 2 14 O 0.73529670 0.82227244 0.35893488 1 15 Zn 0.92663171 0.82648315 0.35212091 2 16 O 0.23549551 0.82747407 0.35548347 1 17 Zn 0.43175354 0.82778118 0.35366837 2 18 O 0.73579466 0.49447521 0.34391065 1 19 Zn 0.92988944 0.48948015 0.35186959 2 20 O 0.23624291 0.50359340 0.35261543 1 21 Zn 0.43405097 0.49996220 0.34921015 2 22 O 0.73412921 0.15518441 0.35640034 1 23 Zn 0.92899735 0.16404064 0.35251581 2 24 O 0.49188393 0.16390763 0.28279807 1 25 Zn 0.98686721 0.82838522 0.28566992 1 26 Zn 0.48483429 0.83077033 0.28680671 1 27 Zn 0.98572324 0.49399045 0.28536130 1 28 Zn 0.48884440 0.49789157 0.28310906 1 29 Zn 0.98449933 0.16220677 0.28635915 1 30 Zn 0.17923831 0.16064209 0.28686760 2 31 O 0.68150261 0.82660703 0.29150075 2 32 O 0.18079292 0.82823200 0.28874888 2 33 O 0.68043884 0.49523820 0.28342979 2 34 O 0.17925769 0.49589853 0.28698819 2 35 O 0.68496589 0.16555237 0.28944811 2 36 O 0.23465601 0.99398439 0.25221963 1 37 Zn 0.43073879 0.99548962 0.25191098 2 38 O 0.73516813 0.67194903 0.25143309 1 39 Zn 0.92772576 0.66090421 0.25260038 2 40 O 0.23530831 0.66273762 0.25231949 1 41 Zn 0.43125698 0.66580654 0.25251980 2 42 O 0.73718204 0.32640993 0.25129639 1 43 Zn 0.92985722 0.32833418 0.25213051 2 44 O 0.23414818 0.32822512 0.25255075 1 45 Zn 0.42899533 0.33194408 0.25170960 2 46 O 0.73485130 0.99401642 0.25334326 1 47 Zn 0.92835701 0.99563664 0.25262014 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 0.77357097 0.46432900 0.42670621 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 -0.2801 D Electric field for dipole correction = 0.000000 0.000000 0.000135 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.2050 -92231.1753 -92231.1838 0.1052 -3.5598 Dipole moment in unit cell = 0.0000 0.0000 6.8275 D Electric field for dipole correction = -0.000000 -0.000000 -0.003291 Ry/Bohr/e siesta: 2 -92232.6443 -92230.9120 -92230.9205 0.2244 -3.6924 Dipole moment in unit cell = 0.0000 0.0000 0.3555 D Electric field for dipole correction = -0.000000 -0.000000 -0.000171 Ry/Bohr/e siesta: 3 -92231.1797 -92231.1738 -92231.1896 0.0668 -3.5610 Dipole moment in unit cell = 0.0000 0.0000 0.5010 D Electric field for dipole correction = -0.000000 -0.000000 -0.000241 Ry/Bohr/e siesta: 4 -92231.1779 -92231.1727 -92231.1812 0.0569 -3.5625 Dipole moment in unit cell = 0.0000 0.0000 0.6151 D Electric field for dipole correction = -0.000000 -0.000000 -0.000296 Ry/Bohr/e siesta: 5 -92231.1728 -92231.1671 -92231.1755 0.0174 -3.5411 Dipole moment in unit cell = 0.0000 0.0000 0.4240 D Electric field for dipole correction = -0.000000 -0.000000 -0.000204 Ry/Bohr/e siesta: 6 -92231.1760 -92231.1634 -92231.1718 0.0188 -3.5237 Dipole moment in unit cell = 0.0000 0.0000 0.5688 D Electric field for dipole correction = -0.000000 -0.000000 -0.000274 Ry/Bohr/e siesta: 7 -92231.1714 -92231.1618 -92231.1702 0.0102 -3.5425 Dipole moment in unit cell = 0.0000 0.0000 0.4378 D Electric field for dipole correction = -0.000000 -0.000000 -0.000211 Ry/Bohr/e siesta: 8 -92231.1711 -92231.1600 -92231.1684 0.0080 -3.5502 Dipole moment in unit cell = 0.0000 0.0000 0.3699 D Electric field for dipole correction = -0.000000 -0.000000 -0.000178 Ry/Bohr/e siesta: 9 -92231.1697 -92231.1619 -92231.1704 0.0034 -3.5488 Dipole moment in unit cell = 0.0000 0.0000 0.3858 D Electric field for dipole correction = -0.000000 -0.000000 -0.000186 Ry/Bohr/e siesta: 10 -92231.1695 -92231.1625 -92231.1709 0.0023 -3.5477 Dipole moment in unit cell = 0.0000 0.0000 0.3900 D Electric field for dipole correction = -0.000000 -0.000000 -0.000188 Ry/Bohr/e siesta: 11 -92231.1693 -92231.1649 -92231.1733 0.0012 -3.5473 Dipole moment in unit cell = 0.0000 0.0000 0.3899 D Electric field for dipole correction = -0.000000 -0.000000 -0.000188 Ry/Bohr/e siesta: 12 -92231.1692 -92231.1649 -92231.1734 0.0011 -3.5474 Dipole moment in unit cell = 0.0000 0.0000 0.3937 D Electric field for dipole correction = -0.000000 -0.000000 -0.000190 Ry/Bohr/e siesta: 13 -92231.1692 -92231.1668 -92231.1753 0.0003 -3.5466 Dipole moment in unit cell = 0.0000 0.0000 0.3925 D Electric field for dipole correction = -0.000000 -0.000000 -0.000189 Ry/Bohr/e siesta: E_KS(eV) = -92231.1671 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.227771 -4.656840 -0.575443 ---------------------------------------- Max 1.383384 Res 0.359735 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.545901 constrained Stress-tensor-Voigt (kbar): -20.13 -29.32 -14.88 0.18 -0.83 1.26 (Free)E + p*V (eV/cell) -92190.4827 Target enthalpy (eV/cell) -92231.1755 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 11.243 0.468 0.219 1.977 1.979 1.973 1.976 1.970 0.008 0.004 0.003 0.004 0.008 0.235 0.185 0.234 2 11.210 0.478 0.210 1.975 1.979 1.975 1.978 1.974 0.007 0.005 0.003 0.003 0.009 0.238 0.164 0.214 3 11.279 0.501 0.211 1.977 1.981 1.973 1.974 1.968 0.009 0.004 0.003 0.006 0.009 0.230 0.192 0.241 4 11.203 0.494 0.188 1.980 1.975 1.977 1.985 1.973 0.007 0.006 0.003 0.002 0.009 0.232 0.159 0.214 5 11.221 0.472 0.209 1.979 1.982 1.972 1.981 1.971 0.007 0.003 0.002 0.003 0.008 0.233 0.175 0.225 6 11.203 0.460 0.211 1.980 1.979 1.975 1.979 1.972 0.006 0.004 0.002 0.003 0.008 0.230 0.175 0.219 13 11.218 0.361 0.236 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.244 0.244 0.221 15 11.234 0.415 0.207 1.982 1.976 1.977 1.983 1.973 0.004 0.006 0.007 0.004 0.006 0.228 0.239 0.227 17 11.216 0.372 0.226 1.983 1.973 1.978 1.982 1.973 0.003 0.006 0.007 0.004 0.005 0.242 0.243 0.219 19 11.212 0.364 0.275 1.984 1.976 1.960 1.973 1.977 0.004 0.008 0.006 0.007 0.006 0.219 0.221 0.232 21 11.218 0.362 0.235 1.983 1.973 1.977 1.982 1.973 0.002 0.007 0.007 0.004 0.005 0.244 0.243 0.222 23 11.220 0.426 0.197 1.983 1.975 1.977 1.982 1.975 0.004 0.007 0.008 0.005 0.006 0.225 0.234 0.217 25 11.209 0.392 0.216 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.224 0.227 26 11.218 0.403 0.207 1.981 1.975 1.977 1.981 1.975 0.005 0.005 0.006 0.004 0.006 0.237 0.225 0.229 27 11.217 0.407 0.207 1.982 1.974 1.977 1.981 1.975 0.004 0.006 0.007 0.004 0.006 0.235 0.226 0.226 28 11.210 0.381 0.222 1.982 1.973 1.977 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.238 0.225 0.231 29 11.183 0.353 0.234 1.980 1.974 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.238 0.224 0.222 30 11.208 0.392 0.211 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.235 0.227 0.227 37 11.205 0.400 0.205 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.229 0.231 0.223 39 11.199 0.383 0.217 1.983 1.975 1.974 1.981 1.976 0.004 0.006 0.007 0.005 0.005 0.224 0.233 0.228 41 11.207 0.401 0.205 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.229 0.231 0.224 43 11.183 0.358 0.228 1.982 1.975 1.974 1.980 1.975 0.004 0.006 0.006 0.005 0.005 0.225 0.231 0.228 45 11.196 0.391 0.208 1.982 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.230 0.222 47 11.230 0.434 0.190 1.984 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.226 0.233 0.228 49 11.174 0.334 0.240 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.235 0.229 0.224 50 11.176 0.341 0.236 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.228 0.225 51 11.173 0.335 0.240 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.223 52 11.171 0.333 0.240 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.228 0.225 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 0.229 0.224 54 11.174 0.341 0.236 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.233 0.227 0.224 61 11.152 0.308 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 11.156 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.227 0.229 0.230 65 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 67 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 0.226 0.226 0.229 69 11.153 0.308 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 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 0.227 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 0.243 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 0.339 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 0.223 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 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.705 1.853 -0.031 1.718 1.723 1.671 -0.094 -0.089 -0.074 0.007 0.005 0.005 0.005 0.005 8 6.777 1.888 -0.048 1.707 1.838 1.654 -0.083 -0.133 -0.077 0.007 0.006 0.007 0.007 0.006 9 6.704 1.832 -0.022 1.740 1.722 1.666 -0.094 -0.087 -0.075 0.007 0.005 0.003 0.005 0.004 10 6.772 1.894 -0.051 1.701 1.865 1.629 -0.084 -0.134 -0.078 0.008 0.006 0.006 0.006 0.005 11 6.782 1.885 -0.047 1.672 1.873 1.668 -0.081 -0.139 -0.080 0.007 0.006 0.006 0.006 0.005 12 6.780 1.887 -0.048 1.707 1.848 1.649 -0.083 -0.136 -0.077 0.007 0.006 0.007 0.007 0.006 14 6.815 1.876 -0.052 1.727 1.725 1.814 -0.094 -0.100 -0.116 0.008 0.007 0.006 0.008 0.006 16 6.809 1.872 -0.050 1.734 1.751 1.777 -0.098 -0.104 -0.107 0.008 0.006 0.005 0.008 0.007 18 6.804 1.874 -0.050 1.727 1.736 1.787 -0.093 -0.100 -0.111 0.008 0.006 0.005 0.008 0.007 20 6.772 1.881 -0.053 1.739 1.732 1.738 -0.099 -0.099 -0.101 0.007 0.006 0.006 0.008 0.007 22 6.819 1.873 -0.051 1.724 1.737 1.813 -0.095 -0.101 -0.116 0.008 0.007 0.006 0.008 0.006 24 6.797 1.871 -0.047 1.737 1.743 1.764 -0.097 -0.101 -0.106 0.007 0.006 0.005 0.008 0.007 31 6.804 1.862 -0.043 1.760 1.741 1.761 -0.102 -0.104 -0.105 0.007 0.006 0.006 0.008 0.005 32 6.781 1.864 -0.041 1.759 1.704 1.767 -0.101 -0.098 -0.103 0.007 0.005 0.006 0.008 0.005 33 6.795 1.863 -0.042 1.763 1.734 1.751 -0.102 -0.103 -0.102 0.007 0.006 0.006 0.008 0.005 34 6.830 1.862 -0.047 1.789 1.725 1.785 -0.113 -0.096 -0.110 0.008 0.006 0.006 0.008 0.006 35 6.805 1.862 -0.044 1.762 1.742 1.760 -0.103 -0.104 -0.104 0.007 0.006 0.006 0.008 0.006 36 6.794 1.865 -0.043 1.762 1.718 1.767 -0.103 -0.101 -0.103 0.007 0.006 0.006 0.008 0.005 38 6.812 1.861 -0.043 1.750 1.751 1.769 -0.099 -0.103 -0.108 0.008 0.006 0.006 0.008 0.006 40 6.811 1.859 -0.042 1.754 1.752 1.766 -0.101 -0.105 -0.105 0.008 0.006 0.006 0.008 0.006 42 6.816 1.860 -0.044 1.752 1.752 1.774 -0.099 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 44 6.819 1.859 -0.044 1.760 1.751 1.773 -0.102 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 46 6.818 1.859 -0.043 1.751 1.759 1.772 -0.100 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 48 6.810 1.860 -0.043 1.756 1.750 1.764 -0.101 -0.104 -0.105 0.008 0.006 0.006 0.008 0.006 55 6.834 1.858 -0.046 1.771 1.755 1.781 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.837 1.858 -0.046 1.773 1.752 1.786 -0.107 -0.105 -0.109 0.008 0.007 0.007 0.008 0.006 57 6.833 1.858 -0.046 1.771 1.754 1.780 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.838 1.858 -0.046 1.773 1.755 1.784 -0.107 -0.106 -0.109 0.008 0.007 0.007 0.008 0.006 59 6.834 1.858 -0.045 1.769 1.756 1.781 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.826 1.859 -0.045 1.767 1.745 1.783 -0.105 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 62 6.842 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 6.842 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.843 1.860 -0.048 1.767 1.781 1.772 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 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 6.843 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 72 6.843 1.860 -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 1.870 -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 1.815 -0.108 -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 1.643 -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 2.734 1.509 0.008 0.220 0.358 0.289 0.035 0.013 0.026 0.052 0.052 0.062 0.048 0.062 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 954 MB siesta: ============================== Begin CG move = 91 ============================== outcoor: Atomic coordinates (fractional): 1.00483118 0.66051702 0.37744064 1 1 Zn 0.50687403 0.66110653 0.37728029 1 2 Zn 1.02251804 0.32713625 0.37773385 1 3 Zn 0.47666908 0.32691310 0.37709208 1 4 Zn 1.00493102 0.99451201 0.37721550 1 5 Zn 0.50467712 0.99554957 0.38032525 1 6 Zn 0.68993833 0.63469072 0.39259607 2 7 O 0.18476931 0.66189466 0.38860180 2 8 O 0.67165502 0.33881329 0.39201337 2 9 O 0.20622685 0.32805703 0.38472644 2 10 O 0.68577851 0.99122451 0.39039399 2 11 O 0.18537820 0.99432408 0.38805198 2 12 O 0.23718819 0.15267106 0.35226177 1 13 Zn 0.43541762 0.15364461 0.34868682 2 14 O 0.73529402 0.82229967 0.35893265 1 15 Zn 0.92663279 0.82648897 0.35212141 2 16 O 0.23549259 0.82747288 0.35548514 1 17 Zn 0.43172215 0.82778789 0.35365863 2 18 O 0.73579921 0.49448585 0.34395896 1 19 Zn 0.92988380 0.48946475 0.35188047 2 20 O 0.23623439 0.50360608 0.35261517 1 21 Zn 0.43402314 0.49999541 0.34919713 2 22 O 0.73412115 0.15514671 0.35636351 1 23 Zn 0.92899071 0.16405767 0.35251694 2 24 O 0.49189229 0.16388942 0.28279393 1 25 Zn 0.98686321 0.82839129 0.28567180 1 26 Zn 0.48483077 0.83075427 0.28680252 1 27 Zn 0.98571840 0.49398810 0.28536704 1 28 Zn 0.48890345 0.49787945 0.28311070 1 29 Zn 0.98449801 0.16220519 0.28635927 1 30 Zn 0.17922998 0.16064402 0.28686647 2 31 O 0.68148703 0.82664519 0.29149536 2 32 O 0.18078665 0.82822816 0.28875081 2 33 O 0.68049147 0.49523735 0.28347006 2 34 O 0.17923769 0.49588908 0.28698416 2 35 O 0.68496993 0.16554948 0.28943460 2 36 O 0.23465457 0.99398448 0.25222280 1 37 Zn 0.43074549 0.99546781 0.25190553 2 38 O 0.73517058 0.67194968 0.25144378 1 39 Zn 0.92774130 0.66090943 0.25260007 2 40 O 0.23529964 0.66273234 0.25232138 1 41 Zn 0.43125762 0.66578442 0.25251485 2 42 O 0.73718063 0.32642923 0.25129838 1 43 Zn 0.92985617 0.32833366 0.25213493 2 44 O 0.23415095 0.32822217 0.25255174 1 45 Zn 0.42900749 0.33192341 0.25171452 2 46 O 0.73486694 0.99401116 0.25333734 1 47 Zn 0.92837203 0.99563782 0.25261991 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 0.77324092 0.46383099 0.42681176 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) Dipole moment in unit cell = 0.0000 0.0000 0.4402 D Electric field for dipole correction = -0.000000 -0.000000 -0.000212 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.1694 -92231.1650 -92231.1735 0.0059 -3.5465 Dipole moment in unit cell = -0.0000 -0.0000 -0.0291 D Electric field for dipole correction = 0.000000 0.000000 0.000014 Ry/Bohr/e siesta: 2 -92231.1766 -92231.1687 -92231.1772 0.0171 -3.5439 Dipole moment in unit cell = 0.0000 0.0000 0.3942 D Electric field for dipole correction = -0.000000 -0.000000 -0.000190 Ry/Bohr/e siesta: 3 -92231.1695 -92231.1656 -92231.1741 0.0037 -3.5459 Dipole moment in unit cell = 0.0000 0.0000 0.3884 D Electric field for dipole correction = -0.000000 -0.000000 -0.000187 Ry/Bohr/e siesta: 4 -92231.1694 -92231.1658 -92231.1743 0.0030 -3.5460 Dipole moment in unit cell = 0.0000 0.0000 0.3934 D Electric field for dipole correction = -0.000000 -0.000000 -0.000190 Ry/Bohr/e siesta: 5 -92231.1694 -92231.1674 -92231.1758 0.0008 -3.5480 Dipole moment in unit cell = 0.0000 0.0000 0.3949 D Electric field for dipole correction = -0.000000 -0.000000 -0.000190 Ry/Bohr/e siesta: 6 -92231.1694 -92231.1689 -92231.1773 0.0003 -3.5469 Dipole moment in unit cell = 0.0000 0.0000 0.3919 D Electric field for dipole correction = -0.000000 -0.000000 -0.000189 Ry/Bohr/e siesta: E_KS(eV) = -92231.1690 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.256699 -4.646975 -0.547968 ---------------------------------------- Max 1.383608 Res 0.359654 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.539278 constrained Stress-tensor-Voigt (kbar): -20.14 -29.33 -14.88 0.18 -0.83 1.26 (Free)E + p*V (eV/cell) -92190.4773 Target enthalpy (eV/cell) -92231.1774 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 11.242 0.467 0.219 1.977 1.979 1.973 1.976 1.970 0.008 0.004 0.003 0.004 0.008 0.235 0.185 0.233 2 11.210 0.478 0.210 1.975 1.979 1.975 1.978 1.974 0.007 0.005 0.002 0.003 0.009 0.238 0.164 0.215 3 11.279 0.501 0.211 1.977 1.981 1.973 1.974 1.968 0.009 0.004 0.003 0.006 0.009 0.230 0.192 0.241 4 11.203 0.494 0.188 1.980 1.975 1.977 1.985 1.973 0.007 0.006 0.003 0.002 0.009 0.232 0.159 0.214 5 11.221 0.472 0.209 1.979 1.982 1.972 1.981 1.971 0.007 0.003 0.002 0.003 0.008 0.233 0.175 0.225 6 11.203 0.460 0.211 1.980 1.979 1.975 1.979 1.972 0.006 0.004 0.002 0.003 0.008 0.230 0.175 0.219 13 11.218 0.360 0.236 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.244 0.244 0.221 15 11.234 0.415 0.207 1.982 1.976 1.977 1.983 1.973 0.004 0.006 0.007 0.004 0.006 0.228 0.239 0.227 17 11.216 0.372 0.226 1.983 1.973 1.978 1.982 1.973 0.003 0.006 0.007 0.004 0.005 0.242 0.243 0.219 19 11.211 0.364 0.275 1.984 1.976 1.960 1.973 1.977 0.004 0.008 0.006 0.007 0.006 0.219 0.221 0.232 21 11.218 0.362 0.235 1.983 1.973 1.977 1.982 1.973 0.002 0.007 0.007 0.004 0.005 0.244 0.243 0.222 23 11.219 0.425 0.197 1.983 1.975 1.977 1.982 1.975 0.004 0.007 0.008 0.005 0.006 0.225 0.234 0.217 25 11.209 0.392 0.216 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.224 0.227 26 11.218 0.403 0.207 1.981 1.975 1.977 1.981 1.975 0.005 0.005 0.006 0.004 0.006 0.237 0.225 0.229 27 11.217 0.407 0.207 1.982 1.974 1.977 1.981 1.975 0.004 0.006 0.007 0.004 0.006 0.235 0.226 0.226 28 11.209 0.381 0.222 1.982 1.973 1.977 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.238 0.225 0.231 29 11.183 0.353 0.234 1.980 1.974 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.238 0.224 0.222 30 11.208 0.392 0.211 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.235 0.227 0.227 37 11.205 0.400 0.205 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.229 0.231 0.223 39 11.199 0.383 0.217 1.983 1.975 1.974 1.981 1.976 0.004 0.006 0.007 0.005 0.005 0.224 0.233 0.228 41 11.207 0.401 0.205 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.229 0.231 0.224 43 11.183 0.358 0.228 1.982 1.975 1.974 1.980 1.975 0.004 0.006 0.006 0.005 0.005 0.225 0.231 0.228 45 11.196 0.391 0.208 1.982 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.230 0.222 47 11.229 0.434 0.190 1.984 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.226 0.233 0.228 49 11.174 0.334 0.240 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.235 0.229 0.224 50 11.176 0.341 0.236 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.228 0.225 51 11.173 0.335 0.240 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.223 52 11.171 0.333 0.240 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.228 0.225 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 0.229 0.224 54 11.174 0.341 0.236 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.233 0.227 0.224 61 11.152 0.308 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 11.156 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.227 0.229 0.230 65 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 67 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 0.226 0.226 0.229 69 11.153 0.308 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 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 0.227 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 0.243 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 0.339 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 0.223 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 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.705 1.854 -0.031 1.717 1.723 1.671 -0.094 -0.089 -0.074 0.007 0.005 0.005 0.005 0.005 8 6.777 1.888 -0.048 1.707 1.838 1.654 -0.083 -0.133 -0.077 0.007 0.006 0.007 0.007 0.006 9 6.705 1.832 -0.022 1.740 1.722 1.666 -0.094 -0.087 -0.075 0.007 0.005 0.003 0.005 0.004 10 6.772 1.894 -0.051 1.701 1.865 1.629 -0.084 -0.134 -0.078 0.008 0.006 0.006 0.006 0.005 11 6.782 1.885 -0.047 1.672 1.873 1.668 -0.081 -0.139 -0.080 0.007 0.006 0.006 0.006 0.005 12 6.780 1.887 -0.048 1.707 1.848 1.649 -0.083 -0.136 -0.077 0.007 0.006 0.007 0.007 0.006 14 6.815 1.876 -0.052 1.727 1.725 1.814 -0.094 -0.100 -0.116 0.008 0.007 0.006 0.008 0.006 16 6.809 1.872 -0.050 1.734 1.751 1.777 -0.098 -0.104 -0.107 0.008 0.006 0.005 0.008 0.007 18 6.805 1.874 -0.050 1.727 1.736 1.787 -0.093 -0.100 -0.111 0.008 0.006 0.005 0.008 0.007 20 6.773 1.881 -0.053 1.739 1.733 1.738 -0.099 -0.099 -0.101 0.007 0.006 0.006 0.008 0.007 22 6.819 1.873 -0.051 1.724 1.737 1.813 -0.095 -0.101 -0.116 0.008 0.007 0.006 0.008 0.006 24 6.797 1.871 -0.047 1.737 1.743 1.764 -0.097 -0.101 -0.106 0.007 0.006 0.005 0.008 0.007 31 6.804 1.862 -0.043 1.760 1.741 1.761 -0.102 -0.104 -0.105 0.007 0.006 0.006 0.008 0.005 32 6.781 1.864 -0.041 1.759 1.704 1.767 -0.100 -0.098 -0.103 0.007 0.005 0.006 0.008 0.005 33 6.795 1.863 -0.042 1.763 1.734 1.751 -0.102 -0.103 -0.102 0.007 0.006 0.006 0.008 0.005 34 6.830 1.862 -0.047 1.789 1.725 1.785 -0.113 -0.096 -0.110 0.008 0.006 0.006 0.008 0.006 35 6.805 1.862 -0.044 1.762 1.742 1.760 -0.103 -0.104 -0.104 0.007 0.006 0.006 0.008 0.006 36 6.794 1.865 -0.043 1.762 1.718 1.767 -0.103 -0.101 -0.103 0.007 0.006 0.006 0.008 0.005 38 6.812 1.861 -0.043 1.750 1.751 1.769 -0.099 -0.103 -0.108 0.008 0.006 0.006 0.008 0.006 40 6.811 1.859 -0.042 1.754 1.752 1.766 -0.101 -0.104 -0.105 0.008 0.006 0.006 0.008 0.006 42 6.816 1.860 -0.044 1.752 1.752 1.774 -0.099 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 44 6.819 1.859 -0.044 1.760 1.751 1.773 -0.102 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 46 6.818 1.859 -0.043 1.751 1.759 1.772 -0.100 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 48 6.810 1.860 -0.043 1.756 1.750 1.764 -0.101 -0.104 -0.105 0.008 0.006 0.006 0.008 0.006 55 6.834 1.858 -0.046 1.771 1.755 1.781 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.837 1.858 -0.046 1.773 1.752 1.786 -0.107 -0.105 -0.109 0.008 0.007 0.006 0.008 0.006 57 6.833 1.858 -0.046 1.771 1.754 1.780 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.838 1.858 -0.046 1.773 1.755 1.784 -0.107 -0.106 -0.109 0.008 0.007 0.007 0.008 0.006 59 6.834 1.858 -0.045 1.769 1.756 1.781 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.826 1.859 -0.045 1.767 1.745 1.783 -0.105 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 62 6.842 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 6.842 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.843 1.860 -0.048 1.767 1.781 1.772 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 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 6.843 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 72 6.843 1.860 -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 1.870 -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 1.815 -0.108 -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 1.643 -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 2.734 1.511 0.008 0.220 0.358 0.289 0.035 0.013 0.026 0.052 0.052 0.062 0.048 0.062 mulliken: Qtot = 867.000 cgvc: Finished line minimization 32. Mean atomic displacement = 0.0517 * Maximum dynamic memory allocated = 954 MB siesta: ============================== Begin CG move = 92 ============================== outcoor: Atomic coordinates (fractional): 1.00465187 0.66023385 0.37769851 1 1 Zn 0.50596185 0.66118686 0.37756480 1 2 Zn 1.02224002 0.32719014 0.37795713 1 3 Zn 0.48386864 0.32854204 0.37803160 1 4 Zn 1.00453483 0.99429455 0.37654189 1 5 Zn 0.50450300 0.99254653 0.37978786 1 6 Zn 0.69420225 0.62984538 0.39333075 2 7 O 0.18526473 0.66119925 0.38837444 2 8 O 0.67550740 0.34475623 0.39077902 2 9 O 0.20496134 0.32747465 0.38457443 2 10 O 0.68614131 0.99032100 0.39112985 2 11 O 0.18537893 0.99458039 0.38802659 2 12 O 0.23660106 0.15352889 0.35200108 1 13 Zn 0.43366567 0.15727998 0.34962160 2 14 O 0.73568468 0.82097271 0.35898146 1 15 Zn 0.92732558 0.82667591 0.35236969 2 16 O 0.23502240 0.82837462 0.35591987 1 17 Zn 0.43419862 0.82786769 0.35368709 2 18 O 0.73357833 0.49089138 0.34301564 1 19 Zn 0.92787313 0.48947124 0.35148513 2 20 O 0.23628747 0.50307203 0.35183887 1 21 Zn 0.43289028 0.49899083 0.34892155 2 22 O 0.73689614 0.16092070 0.35655279 1 23 Zn 0.92988403 0.16621616 0.35344921 2 24 O 0.49272842 0.16172796 0.28363612 1 25 Zn 0.98341523 0.82763422 0.28644011 1 26 Zn 0.48685249 0.83038107 0.28635133 1 27 Zn 0.98603133 0.49605182 0.28516343 1 28 Zn 0.48065669 0.49568850 0.28319450 1 29 Zn 0.98535546 0.16115053 0.28602321 1 30 Zn 0.17885038 0.16103092 0.28737505 2 31 O 0.68017459 0.82830319 0.29200657 2 32 O 0.18195608 0.82853521 0.28882299 2 33 O 0.67950440 0.49900276 0.28148429 2 34 O 0.18006204 0.49663103 0.28746674 2 35 O 0.68514930 0.16294341 0.29043109 2 36 O 0.23643995 0.99466460 0.25205902 1 37 Zn 0.43088859 0.99535007 0.25268209 2 38 O 0.73555783 0.67002339 0.25207322 1 39 Zn 0.92960687 0.66310240 0.25256730 2 40 O 0.23566412 0.66222587 0.25197549 1 41 Zn 0.43018746 0.66712289 0.25193012 2 42 O 0.73628439 0.32489317 0.25143505 1 43 Zn 0.93121376 0.32740551 0.25227016 2 44 O 0.23607528 0.32807224 0.25189911 1 45 Zn 0.42911361 0.32877106 0.25197689 2 46 O 0.73417242 0.99510144 0.25418835 1 47 Zn 0.92889162 0.99413471 0.25259207 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 0.77338917 0.47409372 0.42529033 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 -0.2419 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 -92231.3186 -92231.4807 -92231.4891 0.1524 -3.5683 Dipole moment in unit cell = 0.0000 0.0000 5.6342 D Electric field for dipole correction = -0.000000 -0.000000 -0.002716 Ry/Bohr/e siesta: 2 -92232.2939 -92230.9638 -92230.9723 0.2263 -3.7666 Dipole moment in unit cell = 0.0000 0.0000 1.1284 D Electric field for dipole correction = -0.000000 -0.000000 -0.000544 Ry/Bohr/e siesta: 3 -92231.2715 -92231.4155 -92231.4377 0.0363 -3.5814 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: 4 -92231.2676 -92231.4180 -92231.4263 0.0405 -3.5782 Dipole moment in unit cell = 0.0000 0.0000 0.3202 D Electric field for dipole correction = -0.000000 -0.000000 -0.000154 Ry/Bohr/e siesta: 5 -92231.2444 -92231.3162 -92231.3245 0.0234 -3.5231 Dipole moment in unit cell = 0.0000 0.0000 0.3380 D Electric field for dipole correction = -0.000000 -0.000000 -0.000163 Ry/Bohr/e siesta: 6 -92231.2505 -92231.2919 -92231.3003 0.0228 -3.5190 Dipole moment in unit cell = 0.0000 0.0000 0.2760 D Electric field for dipole correction = -0.000000 -0.000000 -0.000133 Ry/Bohr/e siesta: 7 -92231.2379 -92231.2195 -92231.2279 0.0156 -3.5542 Dipole moment in unit cell = 0.0000 0.0000 0.3491 D Electric field for dipole correction = -0.000000 -0.000000 -0.000168 Ry/Bohr/e siesta: 8 -92231.2372 -92231.2168 -92231.2252 0.0098 -3.5652 Dipole moment in unit cell = 0.0000 0.0000 0.3677 D Electric field for dipole correction = -0.000000 -0.000000 -0.000177 Ry/Bohr/e siesta: 9 -92231.2326 -92231.2152 -92231.2236 0.0051 -3.5582 Dipole moment in unit cell = 0.0000 0.0000 0.2629 D Electric field for dipole correction = -0.000000 -0.000000 -0.000127 Ry/Bohr/e siesta: 10 -92231.2322 -92231.2135 -92231.2219 0.0050 -3.5533 Dipole moment in unit cell = 0.0000 0.0000 0.3153 D Electric field for dipole correction = -0.000000 -0.000000 -0.000152 Ry/Bohr/e siesta: 11 -92231.2316 -92231.2183 -92231.2267 0.0028 -3.5539 Dipole moment in unit cell = 0.0000 0.0000 0.2874 D Electric field for dipole correction = -0.000000 -0.000000 -0.000139 Ry/Bohr/e siesta: 12 -92231.2314 -92231.2207 -92231.2291 0.0013 -3.5529 Dipole moment in unit cell = 0.0000 0.0000 0.2863 D Electric field for dipole correction = -0.000000 -0.000000 -0.000138 Ry/Bohr/e siesta: 13 -92231.2314 -92231.2256 -92231.2340 0.0006 -3.5522 Dipole moment in unit cell = 0.0000 0.0000 0.2872 D Electric field for dipole correction = -0.000000 -0.000000 -0.000138 Ry/Bohr/e siesta: 14 -92231.2315 -92231.2258 -92231.2342 0.0006 -3.5522 Dipole moment in unit cell = 0.0000 0.0000 0.2801 D Electric field for dipole correction = -0.000000 -0.000000 -0.000135 Ry/Bohr/e siesta: 15 -92231.2314 -92231.2289 -92231.2373 0.0002 -3.5527 Dipole moment in unit cell = 0.0000 0.0000 0.2800 D Electric field for dipole correction = -0.000000 -0.000000 -0.000135 Ry/Bohr/e siesta: E_KS(eV) = -92231.2291 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.514200 -4.239325 -0.438839 ---------------------------------------- Max 1.382217 Res 0.378687 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.916615 constrained Stress-tensor-Voigt (kbar): -19.65 -29.57 -15.07 -0.29 -1.23 1.07 (Free)E + p*V (eV/cell) -92190.5716 Target enthalpy (eV/cell) -92231.2374 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 11.249 0.473 0.217 1.977 1.979 1.973 1.976 1.970 0.008 0.005 0.003 0.005 0.008 0.234 0.187 0.235 2 11.224 0.501 0.202 1.975 1.979 1.976 1.979 1.975 0.007 0.005 0.003 0.003 0.009 0.239 0.159 0.213 3 11.273 0.495 0.213 1.976 1.981 1.973 1.974 1.968 0.009 0.004 0.003 0.006 0.009 0.230 0.192 0.241 4 11.199 0.492 0.189 1.979 1.976 1.977 1.984 1.975 0.007 0.005 0.002 0.002 0.009 0.233 0.156 0.212 5 11.215 0.464 0.212 1.978 1.982 1.972 1.981 1.971 0.007 0.003 0.002 0.002 0.008 0.232 0.175 0.226 6 11.210 0.466 0.209 1.980 1.979 1.975 1.980 1.972 0.006 0.004 0.002 0.003 0.008 0.231 0.175 0.220 13 11.210 0.353 0.237 1.983 1.973 1.977 1.982 1.973 0.002 0.006 0.007 0.004 0.005 0.243 0.243 0.221 15 11.241 0.425 0.204 1.981 1.976 1.977 1.983 1.973 0.004 0.007 0.007 0.005 0.006 0.228 0.238 0.227 17 11.222 0.378 0.225 1.983 1.973 1.978 1.982 1.973 0.003 0.006 0.007 0.003 0.005 0.243 0.245 0.216 19 11.219 0.371 0.275 1.985 1.976 1.961 1.974 1.977 0.003 0.008 0.006 0.006 0.006 0.219 0.218 0.235 21 11.212 0.355 0.237 1.983 1.973 1.976 1.982 1.973 0.002 0.007 0.007 0.004 0.005 0.245 0.243 0.221 23 11.223 0.432 0.193 1.983 1.976 1.977 1.982 1.974 0.004 0.007 0.007 0.005 0.006 0.226 0.232 0.218 25 11.207 0.388 0.219 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.236 0.227 0.226 26 11.214 0.397 0.210 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.236 0.225 0.230 27 11.207 0.393 0.215 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.235 0.224 0.226 28 11.213 0.388 0.218 1.982 1.974 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.237 0.225 0.230 29 11.190 0.367 0.228 1.981 1.973 1.976 1.981 1.975 0.004 0.006 0.006 0.004 0.006 0.237 0.225 0.221 30 11.210 0.395 0.210 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.236 0.225 0.228 37 11.207 0.405 0.202 1.983 1.975 1.975 1.980 1.976 0.004 0.006 0.007 0.005 0.006 0.229 0.231 0.222 39 11.195 0.377 0.218 1.982 1.975 1.975 1.981 1.975 0.004 0.006 0.006 0.005 0.006 0.226 0.233 0.226 41 11.208 0.399 0.206 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.231 0.232 0.224 43 11.198 0.380 0.218 1.982 1.976 1.974 1.981 1.975 0.004 0.006 0.006 0.005 0.006 0.224 0.232 0.228 45 11.200 0.394 0.208 1.982 1.976 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.228 0.231 0.222 47 11.229 0.432 0.191 1.984 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.226 0.233 0.228 49 11.180 0.342 0.237 1.980 1.975 1.977 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.225 50 11.172 0.337 0.238 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.233 0.227 0.224 51 11.171 0.331 0.241 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.224 52 11.172 0.334 0.239 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.233 0.228 0.224 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 0.236 0.227 0.224 54 11.172 0.340 0.236 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.233 0.227 0.223 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 11.156 0.311 0.251 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.228 0.229 65 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 0.227 0.227 0.229 67 11.149 0.306 0.254 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.226 0.226 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 0.309 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.227 0.230 73 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 0.218 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 1.981 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 11.211 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 87 11.210 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.168 0.229 89 11.210 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 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.223 0.169 0.229 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 11.211 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.709 1.843 -0.029 1.739 1.718 1.676 -0.100 -0.088 -0.076 0.007 0.005 0.004 0.005 0.005 8 6.776 1.888 -0.048 1.707 1.840 1.651 -0.083 -0.133 -0.077 0.007 0.006 0.007 0.007 0.005 9 6.724 1.837 -0.028 1.756 1.725 1.677 -0.101 -0.088 -0.078 0.007 0.005 0.004 0.005 0.004 10 6.772 1.892 -0.050 1.702 1.863 1.630 -0.085 -0.134 -0.077 0.008 0.006 0.006 0.006 0.005 11 6.767 1.889 -0.047 1.662 1.872 1.660 -0.081 -0.139 -0.078 0.007 0.005 0.006 0.006 0.005 12 6.780 1.888 -0.048 1.707 1.849 1.650 -0.083 -0.136 -0.078 0.007 0.006 0.007 0.007 0.006 14 6.806 1.875 -0.049 1.724 1.724 1.805 -0.094 -0.099 -0.113 0.008 0.006 0.006 0.008 0.006 16 6.817 1.872 -0.051 1.737 1.753 1.782 -0.099 -0.104 -0.109 0.008 0.007 0.005 0.008 0.007 18 6.807 1.875 -0.051 1.717 1.737 1.795 -0.089 -0.101 -0.113 0.008 0.007 0.005 0.008 0.007 20 6.767 1.881 -0.053 1.741 1.726 1.735 -0.099 -0.097 -0.100 0.007 0.006 0.006 0.008 0.007 22 6.818 1.874 -0.052 1.734 1.727 1.812 -0.097 -0.100 -0.116 0.008 0.007 0.006 0.009 0.006 24 6.803 1.870 -0.048 1.737 1.753 1.763 -0.097 -0.104 -0.105 0.008 0.006 0.005 0.008 0.007 31 6.804 1.862 -0.043 1.767 1.739 1.758 -0.104 -0.103 -0.103 0.007 0.006 0.006 0.008 0.005 32 6.784 1.865 -0.042 1.764 1.707 1.763 -0.102 -0.099 -0.102 0.007 0.005 0.006 0.008 0.005 33 6.784 1.861 -0.040 1.757 1.725 1.751 -0.100 -0.100 -0.102 0.007 0.006 0.006 0.007 0.005 34 6.820 1.862 -0.046 1.771 1.722 1.793 -0.108 -0.095 -0.113 0.008 0.007 0.006 0.008 0.006 35 6.806 1.863 -0.044 1.769 1.738 1.760 -0.104 -0.103 -0.105 0.007 0.006 0.006 0.008 0.006 36 6.797 1.866 -0.044 1.763 1.719 1.770 -0.103 -0.101 -0.104 0.007 0.006 0.006 0.008 0.005 38 6.815 1.861 -0.044 1.752 1.755 1.769 -0.099 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 40 6.816 1.860 -0.044 1.754 1.751 1.773 -0.100 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 42 6.817 1.860 -0.044 1.752 1.752 1.777 -0.101 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 44 6.814 1.859 -0.043 1.754 1.750 1.771 -0.101 -0.104 -0.107 0.008 0.006 0.006 0.008 0.006 46 6.823 1.860 -0.045 1.751 1.762 1.773 -0.100 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 48 6.808 1.860 -0.043 1.755 1.746 1.766 -0.101 -0.103 -0.106 0.007 0.006 0.006 0.008 0.006 55 6.834 1.858 -0.046 1.770 1.755 1.780 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.835 1.858 -0.045 1.770 1.755 1.782 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 57 6.835 1.858 -0.046 1.771 1.755 1.781 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.837 1.858 -0.046 1.774 1.753 1.783 -0.107 -0.106 -0.109 0.008 0.007 0.007 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 6.822 1.859 -0.044 1.765 1.744 1.780 -0.104 -0.105 -0.106 0.008 0.006 0.006 0.008 0.006 62 6.842 1.860 -0.048 1.767 1.778 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.860 -0.048 1.767 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.843 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 1.860 -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 1.870 -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 -0.051 1.764 1.721 1.814 -0.108 -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 -0.038 1.712 1.875 1.642 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 97 2.699 1.441 0.010 0.218 0.371 0.291 0.040 0.014 0.029 0.054 0.054 0.063 0.048 0.065 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 956 MB siesta: ============================== Begin CG move = 93 ============================== outcoor: Atomic coordinates (fractional): 1.00472588 0.66035073 0.37759207 1 1 Zn 0.50633835 0.66115370 0.37744737 1 2 Zn 1.02235477 0.32716789 0.37786497 1 3 Zn 0.48089701 0.32786969 0.37764381 1 4 Zn 1.00469836 0.99438431 0.37681993 1 5 Zn 0.50457487 0.99378604 0.38000967 1 6 Zn 0.69244231 0.63184531 0.39302751 2 7 O 0.18506024 0.66148628 0.38846829 2 8 O 0.67391732 0.34230327 0.39128850 2 9 O 0.20548368 0.32771503 0.38463717 2 10 O 0.68599156 0.99069393 0.39082612 2 11 O 0.18537863 0.99447460 0.38803707 2 12 O 0.23684340 0.15317482 0.35210868 1 13 Zn 0.43438879 0.15577947 0.34923577 2 14 O 0.73552343 0.82152042 0.35896131 1 15 Zn 0.92703963 0.82659875 0.35226721 2 16 O 0.23521647 0.82800243 0.35574044 1 17 Zn 0.43317645 0.82783475 0.35367535 2 18 O 0.73449500 0.49237501 0.34340500 1 19 Zn 0.92870304 0.48946856 0.35164831 2 20 O 0.23626556 0.50329246 0.35215929 1 21 Zn 0.43335787 0.49940547 0.34903530 2 22 O 0.73575075 0.15853747 0.35647466 1 23 Zn 0.92951531 0.16532524 0.35306442 2 24 O 0.49238331 0.16262011 0.28328851 1 25 Zn 0.98483839 0.82794670 0.28612299 1 26 Zn 0.48601802 0.83053511 0.28653756 1 27 Zn 0.98590217 0.49520002 0.28524747 1 28 Zn 0.48406056 0.49659282 0.28315991 1 29 Zn 0.98500155 0.16158585 0.28616192 1 30 Zn 0.17900706 0.16087123 0.28716513 2 31 O 0.68071630 0.82761885 0.29179557 2 32 O 0.18147339 0.82840848 0.28879320 2 33 O 0.67991181 0.49744858 0.28230392 2 34 O 0.17972179 0.49632479 0.28726755 2 35 O 0.68507526 0.16401907 0.29001979 2 36 O 0.23570303 0.99438388 0.25212662 1 37 Zn 0.43082953 0.99539867 0.25236156 2 38 O 0.73539799 0.67081847 0.25181341 1 39 Zn 0.92883685 0.66219725 0.25258083 2 40 O 0.23551368 0.66243492 0.25211825 1 41 Zn 0.43062917 0.66657043 0.25217147 2 42 O 0.73665431 0.32552718 0.25137864 1 43 Zn 0.93065341 0.32778860 0.25221434 2 44 O 0.23528101 0.32813412 0.25216848 1 45 Zn 0.42906981 0.33007220 0.25186860 2 46 O 0.73445909 0.99465142 0.25383709 1 47 Zn 0.92867716 0.99475512 0.25260356 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 0.77332798 0.46985775 0.42591830 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 0.7671 D Electric field for dipole correction = -0.000000 -0.000000 -0.000370 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.3053 -92231.1362 -92231.1446 0.0699 -3.5529 Dipole moment in unit cell = -0.0000 -0.0000 -3.9505 D Electric field for dipole correction = 0.000000 0.000000 0.001904 Ry/Bohr/e siesta: 2 -92231.9989 -92231.1742 -92231.1825 0.2434 -3.8053 Dipole moment in unit cell = 0.0000 0.0000 0.1249 D Electric field for dipole correction = -0.000000 -0.000000 -0.000060 Ry/Bohr/e siesta: 3 -92231.2924 -92231.1590 -92231.1677 0.0363 -3.5421 Dipole moment in unit cell = 0.0000 0.0000 0.1450 D Electric field for dipole correction = -0.000000 -0.000000 -0.000070 Ry/Bohr/e siesta: 4 -92231.2920 -92231.1597 -92231.1681 0.0365 -3.5425 Dipole moment in unit cell = 0.0000 0.0000 0.1937 D Electric field for dipole correction = -0.000000 -0.000000 -0.000093 Ry/Bohr/e siesta: 5 -92231.2890 -92231.2270 -92231.2355 0.0115 -3.5642 Dipole moment in unit cell = 0.0000 0.0000 0.4605 D Electric field for dipole correction = -0.000000 -0.000000 -0.000222 Ry/Bohr/e siesta: 6 -92231.2894 -92231.2350 -92231.2434 0.0098 -3.5716 Dipole moment in unit cell = 0.0000 0.0000 0.3398 D Electric field for dipole correction = -0.000000 -0.000000 -0.000164 Ry/Bohr/e siesta: 7 -92231.2860 -92231.2593 -92231.2677 0.0076 -3.5547 Dipole moment in unit cell = 0.0000 0.0000 0.3171 D Electric field for dipole correction = -0.000000 -0.000000 -0.000153 Ry/Bohr/e siesta: 8 -92231.2859 -92231.2701 -92231.2785 0.0041 -3.5454 Dipole moment in unit cell = 0.0000 0.0000 0.3680 D Electric field for dipole correction = -0.000000 -0.000000 -0.000177 Ry/Bohr/e siesta: 9 -92231.2850 -92231.2797 -92231.2881 0.0023 -3.5500 Dipole moment in unit cell = 0.0000 0.0000 0.3410 D Electric field for dipole correction = -0.000000 -0.000000 -0.000164 Ry/Bohr/e siesta: 10 -92231.2850 -92231.2801 -92231.2885 0.0020 -3.5497 Dipole moment in unit cell = 0.0000 0.0000 0.3278 D Electric field for dipole correction = -0.000000 -0.000000 -0.000158 Ry/Bohr/e siesta: 11 -92231.2848 -92231.2825 -92231.2910 0.0005 -3.5501 Dipole moment in unit cell = 0.0000 0.0000 0.3280 D Electric field for dipole correction = -0.000000 -0.000000 -0.000158 Ry/Bohr/e siesta: 12 -92231.2848 -92231.2826 -92231.2910 0.0005 -3.5501 Dipole moment in unit cell = 0.0000 0.0000 0.3258 D Electric field for dipole correction = -0.000000 -0.000000 -0.000157 Ry/Bohr/e siesta: 13 -92231.2848 -92231.2835 -92231.2919 0.0002 -3.5503 Dipole moment in unit cell = 0.0000 0.0000 0.3269 D Electric field for dipole correction = -0.000000 -0.000000 -0.000158 Ry/Bohr/e siesta: E_KS(eV) = -92231.2837 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.537914 -4.303470 -0.594976 ---------------------------------------- Max 1.382679 Res 0.357312 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.563781 constrained Stress-tensor-Voigt (kbar): -19.87 -29.35 -14.92 -0.10 -1.12 1.16 (Free)E + p*V (eV/cell) -92190.7232 Target enthalpy (eV/cell) -92231.2922 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 11.246 0.470 0.218 1.977 1.979 1.973 1.976 1.970 0.008 0.005 0.003 0.004 0.008 0.234 0.186 0.235 2 11.218 0.492 0.205 1.975 1.979 1.976 1.978 1.974 0.007 0.005 0.003 0.003 0.009 0.238 0.161 0.214 3 11.276 0.497 0.212 1.976 1.981 1.973 1.974 1.968 0.009 0.004 0.003 0.006 0.009 0.230 0.192 0.241 4 11.201 0.493 0.189 1.979 1.976 1.977 1.984 1.974 0.007 0.006 0.002 0.002 0.008 0.233 0.157 0.213 5 11.218 0.468 0.211 1.979 1.982 1.972 1.981 1.971 0.007 0.003 0.002 0.003 0.008 0.232 0.175 0.225 6 11.207 0.464 0.210 1.980 1.979 1.975 1.980 1.972 0.006 0.004 0.002 0.003 0.008 0.230 0.175 0.220 13 11.213 0.356 0.237 1.983 1.973 1.977 1.982 1.973 0.002 0.006 0.007 0.003 0.005 0.243 0.243 0.221 15 11.238 0.421 0.205 1.982 1.976 1.977 1.983 1.973 0.004 0.006 0.007 0.005 0.006 0.228 0.239 0.227 17 11.219 0.376 0.226 1.983 1.973 1.978 1.982 1.973 0.003 0.006 0.007 0.004 0.005 0.243 0.244 0.217 19 11.216 0.368 0.275 1.985 1.976 1.960 1.974 1.977 0.004 0.008 0.006 0.007 0.006 0.219 0.219 0.234 21 11.215 0.358 0.236 1.983 1.973 1.977 1.982 1.973 0.002 0.007 0.007 0.004 0.005 0.245 0.243 0.221 23 11.222 0.429 0.194 1.983 1.976 1.977 1.982 1.975 0.004 0.007 0.007 0.005 0.006 0.225 0.233 0.218 25 11.208 0.389 0.218 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.236 0.226 0.226 26 11.216 0.400 0.209 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.236 0.225 0.230 27 11.211 0.399 0.212 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.007 0.004 0.006 0.235 0.224 0.226 28 11.211 0.385 0.220 1.982 1.974 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.238 0.225 0.230 29 11.187 0.361 0.230 1.981 1.973 1.976 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.225 0.221 30 11.209 0.394 0.210 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.236 0.226 0.227 37 11.206 0.403 0.204 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.229 0.231 0.223 39 11.197 0.380 0.217 1.982 1.975 1.975 1.981 1.975 0.004 0.006 0.006 0.005 0.006 0.225 0.233 0.227 41 11.208 0.400 0.206 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.230 0.232 0.224 43 11.192 0.371 0.222 1.982 1.976 1.974 1.981 1.975 0.004 0.006 0.006 0.005 0.006 0.224 0.232 0.228 45 11.198 0.393 0.208 1.982 1.976 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.230 0.222 47 11.229 0.433 0.190 1.984 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.226 0.233 0.228 49 11.177 0.339 0.238 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 50 11.174 0.339 0.237 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 51 11.172 0.333 0.241 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.224 52 11.171 0.334 0.240 1.980 1.975 1.977 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.233 0.228 0.225 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 0.236 0.228 0.224 54 11.173 0.340 0.236 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.233 0.227 0.223 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 11.156 0.311 0.251 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.228 0.230 65 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 67 11.149 0.306 0.254 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.226 0.226 0.229 69 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 71 11.154 0.309 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 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 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 87 11.210 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.168 0.229 89 11.210 0.481 0.191 1.981 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 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 95 11.211 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.705 1.847 -0.029 1.728 1.719 1.673 -0.097 -0.088 -0.075 0.007 0.005 0.005 0.005 0.005 8 6.777 1.888 -0.048 1.707 1.839 1.652 -0.083 -0.133 -0.077 0.007 0.006 0.007 0.007 0.005 9 6.716 1.835 -0.025 1.749 1.724 1.672 -0.098 -0.088 -0.077 0.007 0.005 0.004 0.005 0.004 10 6.772 1.893 -0.050 1.702 1.864 1.630 -0.084 -0.134 -0.077 0.008 0.006 0.006 0.006 0.005 11 6.773 1.887 -0.047 1.666 1.872 1.663 -0.081 -0.139 -0.079 0.007 0.006 0.006 0.006 0.005 12 6.780 1.887 -0.048 1.707 1.848 1.649 -0.083 -0.136 -0.078 0.007 0.006 0.007 0.007 0.006 14 6.810 1.875 -0.050 1.725 1.725 1.809 -0.094 -0.100 -0.115 0.008 0.006 0.006 0.008 0.006 16 6.814 1.872 -0.050 1.736 1.752 1.780 -0.098 -0.104 -0.108 0.008 0.007 0.005 0.008 0.007 18 6.806 1.875 -0.050 1.721 1.737 1.792 -0.091 -0.100 -0.112 0.008 0.006 0.005 0.008 0.007 20 6.769 1.881 -0.053 1.740 1.729 1.736 -0.099 -0.098 -0.100 0.007 0.006 0.006 0.008 0.007 22 6.819 1.874 -0.052 1.730 1.731 1.813 -0.096 -0.100 -0.116 0.008 0.007 0.006 0.008 0.006 24 6.800 1.870 -0.048 1.737 1.749 1.763 -0.097 -0.103 -0.106 0.008 0.006 0.005 0.008 0.007 31 6.804 1.862 -0.043 1.764 1.740 1.759 -0.103 -0.103 -0.104 0.007 0.006 0.006 0.008 0.005 32 6.783 1.864 -0.041 1.762 1.706 1.764 -0.101 -0.099 -0.103 0.007 0.005 0.006 0.008 0.005 33 6.788 1.862 -0.041 1.759 1.729 1.751 -0.101 -0.101 -0.102 0.007 0.006 0.006 0.007 0.005 34 6.824 1.862 -0.046 1.778 1.723 1.790 -0.110 -0.095 -0.112 0.008 0.006 0.006 0.008 0.006 35 6.805 1.862 -0.044 1.766 1.739 1.760 -0.103 -0.103 -0.105 0.007 0.006 0.006 0.008 0.006 36 6.796 1.865 -0.044 1.763 1.719 1.769 -0.103 -0.101 -0.104 0.007 0.006 0.006 0.008 0.005 38 6.814 1.861 -0.044 1.751 1.754 1.769 -0.099 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 40 6.814 1.859 -0.043 1.754 1.751 1.770 -0.100 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 42 6.817 1.860 -0.044 1.752 1.752 1.776 -0.100 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 44 6.816 1.859 -0.043 1.756 1.751 1.772 -0.101 -0.104 -0.107 0.008 0.006 0.006 0.008 0.006 46 6.821 1.860 -0.044 1.751 1.761 1.773 -0.100 -0.105 -0.109 0.008 0.007 0.006 0.008 0.006 48 6.809 1.860 -0.043 1.756 1.748 1.765 -0.101 -0.104 -0.105 0.007 0.006 0.006 0.008 0.006 55 6.834 1.858 -0.046 1.770 1.755 1.781 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.836 1.858 -0.046 1.772 1.754 1.784 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 57 6.834 1.858 -0.046 1.771 1.755 1.781 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.837 1.858 -0.046 1.774 1.754 1.783 -0.107 -0.106 -0.109 0.008 0.007 0.007 0.008 0.006 59 6.835 1.858 -0.046 1.770 1.755 1.782 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.824 1.859 -0.044 1.766 1.744 1.781 -0.104 -0.105 -0.107 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 1.860 -0.048 1.767 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.843 1.860 -0.048 1.767 1.780 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 1.768 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 1.779 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.843 1.860 -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 1.870 -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 1.815 -0.108 -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 -0.038 1.712 1.875 1.642 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 97 2.716 1.473 0.009 0.219 0.366 0.290 0.038 0.013 0.027 0.053 0.054 0.063 0.048 0.064 mulliken: Qtot = 867.000 cgvc: Finished line minimization 33. Mean atomic displacement = 0.0304 * Maximum dynamic memory allocated = 958 MB siesta: ============================== Begin CG move = 94 ============================== outcoor: Atomic coordinates (fractional): 1.00490375 0.65933948 0.37784069 1 1 Zn 0.50706693 0.66000899 0.37765384 1 2 Zn 1.02219021 0.32853126 0.37816538 1 3 Zn 0.48683562 0.32842995 0.37779508 1 4 Zn 1.00537282 0.99501183 0.37667599 1 5 Zn 0.50570668 0.99510999 0.37983544 1 6 Zn 0.69408681 0.62988889 0.39331144 2 7 O 0.18516366 0.66078643 0.38822724 2 8 O 0.67646416 0.34521488 0.38998763 2 9 O 0.20453233 0.32813173 0.38444422 2 10 O 0.68640577 0.99167978 0.39085171 2 11 O 0.18468686 0.99504382 0.38807545 2 12 O 0.23645378 0.15369315 0.35225911 1 13 Zn 0.43409078 0.15758765 0.35013466 2 14 O 0.73540480 0.82114964 0.35917288 1 15 Zn 0.92692500 0.82629142 0.35248754 2 16 O 0.23553094 0.82792663 0.35569648 1 17 Zn 0.43367246 0.82661335 0.35336486 2 18 O 0.73375569 0.49060222 0.34156590 1 19 Zn 0.92678996 0.48951220 0.35140165 2 20 O 0.23569479 0.50256871 0.35233083 1 21 Zn 0.43324798 0.49929765 0.34902100 2 22 O 0.73562891 0.16219120 0.35689577 1 23 Zn 0.93017644 0.16656943 0.35340720 2 24 O 0.49295334 0.16120773 0.28384940 1 25 Zn 0.98540119 0.82835016 0.28660444 1 26 Zn 0.48574149 0.82954396 0.28643836 1 27 Zn 0.98602277 0.49540333 0.28511010 1 28 Zn 0.48157466 0.49597824 0.28301299 1 29 Zn 0.98527053 0.16099533 0.28621118 1 30 Zn 0.17893817 0.16139523 0.28715901 2 31 O 0.68046859 0.82839404 0.29214749 2 32 O 0.18157093 0.82861712 0.28883816 2 33 O 0.67749351 0.49816163 0.28190950 2 34 O 0.18037347 0.49603719 0.28708421 2 35 O 0.68541997 0.16325653 0.29057764 2 36 O 0.23521429 0.99436563 0.25230053 1 37 Zn 0.43150819 0.99517223 0.25259982 2 38 O 0.73563269 0.67172587 0.25176091 1 39 Zn 0.92992807 0.66325853 0.25244283 2 40 O 0.23478160 0.66295214 0.25212205 1 41 Zn 0.43001024 0.66675571 0.25185168 2 42 O 0.73650449 0.32476366 0.25154030 1 43 Zn 0.93107402 0.32768393 0.25242111 2 44 O 0.23456060 0.32779075 0.25206738 1 45 Zn 0.42968067 0.32654082 0.25194124 2 46 O 0.73495883 0.99448780 0.25456119 1 47 Zn 0.92867875 0.99401586 0.25264468 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 0.77123359 0.47486735 0.42602914 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 0.3862 D Electric field for dipole correction = -0.000000 -0.000000 -0.000186 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.3753 -92231.4766 -92231.4850 0.0430 -3.5426 Dipole moment in unit cell = 0.0000 0.0000 0.5347 D Electric field for dipole correction = -0.000000 -0.000000 -0.000258 Ry/Bohr/e siesta: 2 -92231.3893 -92231.3436 -92231.3520 0.0413 -3.5513 Dipole moment in unit cell = 0.0000 0.0000 0.4731 D Electric field for dipole correction = -0.000000 -0.000000 -0.000228 Ry/Bohr/e siesta: 3 -92231.3684 -92231.3894 -92231.3977 0.0163 -3.5480 Dipole moment in unit cell = 0.0000 0.0000 0.2296 D Electric field for dipole correction = -0.000000 -0.000000 -0.000111 Ry/Bohr/e siesta: 4 -92231.3641 -92231.3745 -92231.3828 0.0084 -3.5443 Dipole moment in unit cell = 0.0000 0.0000 0.2344 D Electric field for dipole correction = -0.000000 -0.000000 -0.000113 Ry/Bohr/e siesta: 5 -92231.3641 -92231.3720 -92231.3804 0.0082 -3.5447 Dipole moment in unit cell = 0.0000 0.0000 0.3439 D Electric field for dipole correction = -0.000000 -0.000000 -0.000166 Ry/Bohr/e siesta: 6 -92231.3615 -92231.3588 -92231.3672 0.0040 -3.5514 Dipole moment in unit cell = 0.0000 0.0000 0.3962 D Electric field for dipole correction = -0.000000 -0.000000 -0.000191 Ry/Bohr/e siesta: 7 -92231.3605 -92231.3573 -92231.3656 0.0031 -3.5502 Dipole moment in unit cell = 0.0000 0.0000 0.3390 D Electric field for dipole correction = -0.000000 -0.000000 -0.000163 Ry/Bohr/e siesta: 8 -92231.3603 -92231.3569 -92231.3653 0.0015 -3.5468 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: 9 -92231.3603 -92231.3575 -92231.3659 0.0009 -3.5473 Dipole moment in unit cell = 0.0000 0.0000 0.3469 D Electric field for dipole correction = -0.000000 -0.000000 -0.000167 Ry/Bohr/e siesta: 10 -92231.3603 -92231.3584 -92231.3668 0.0004 -3.5477 Dipole moment in unit cell = 0.0000 0.0000 0.3451 D Electric field for dipole correction = -0.000000 -0.000000 -0.000166 Ry/Bohr/e siesta: E_KS(eV) = -92231.3592 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.210014 -4.445674 -0.518642 ---------------------------------------- Max 1.381213 Res 0.355831 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.408869 constrained Stress-tensor-Voigt (kbar): -20.41 -29.17 -14.93 -0.09 -0.89 1.10 (Free)E + p*V (eV/cell) -92190.5663 Target enthalpy (eV/cell) -92231.3675 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 11.250 0.474 0.216 1.977 1.979 1.973 1.976 1.970 0.008 0.005 0.003 0.005 0.008 0.234 0.187 0.235 2 11.225 0.499 0.203 1.975 1.979 1.976 1.978 1.975 0.007 0.005 0.003 0.003 0.009 0.240 0.161 0.214 3 11.274 0.496 0.212 1.977 1.981 1.973 1.974 1.968 0.009 0.004 0.003 0.006 0.008 0.230 0.192 0.241 4 11.198 0.487 0.193 1.979 1.977 1.976 1.983 1.974 0.007 0.005 0.002 0.002 0.008 0.234 0.157 0.212 5 11.218 0.466 0.212 1.979 1.982 1.971 1.981 1.970 0.007 0.003 0.002 0.003 0.008 0.233 0.176 0.225 6 11.214 0.471 0.208 1.980 1.980 1.975 1.980 1.972 0.006 0.004 0.002 0.003 0.008 0.231 0.176 0.220 13 11.210 0.357 0.236 1.983 1.973 1.977 1.982 1.973 0.002 0.007 0.007 0.004 0.005 0.243 0.242 0.220 15 11.238 0.424 0.203 1.981 1.976 1.977 1.983 1.973 0.004 0.007 0.007 0.005 0.006 0.227 0.238 0.227 17 11.220 0.380 0.223 1.983 1.974 1.978 1.982 1.973 0.003 0.006 0.007 0.004 0.005 0.242 0.243 0.217 19 11.209 0.363 0.278 1.985 1.977 1.960 1.974 1.977 0.003 0.008 0.005 0.006 0.005 0.217 0.216 0.234 21 11.213 0.355 0.238 1.983 1.972 1.977 1.982 1.972 0.002 0.007 0.007 0.003 0.005 0.244 0.243 0.222 23 11.221 0.425 0.196 1.983 1.976 1.977 1.983 1.974 0.004 0.007 0.007 0.005 0.006 0.226 0.233 0.219 25 11.207 0.386 0.219 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.226 0.225 26 11.215 0.397 0.210 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.236 0.226 0.230 27 11.209 0.395 0.213 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.007 0.004 0.006 0.236 0.225 0.225 28 11.216 0.390 0.218 1.982 1.974 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.238 0.226 0.231 29 11.189 0.366 0.227 1.981 1.974 1.976 1.981 1.975 0.004 0.006 0.006 0.004 0.006 0.237 0.225 0.220 30 11.211 0.396 0.210 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.236 0.227 0.228 37 11.208 0.406 0.202 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.229 0.231 0.223 39 11.201 0.387 0.215 1.982 1.976 1.975 1.981 1.976 0.004 0.006 0.006 0.005 0.006 0.224 0.233 0.227 41 11.206 0.396 0.207 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.230 0.232 0.223 43 11.198 0.379 0.219 1.982 1.976 1.975 1.981 1.975 0.004 0.006 0.006 0.005 0.006 0.224 0.233 0.228 45 11.197 0.391 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 0.222 47 11.228 0.432 0.191 1.983 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.226 0.232 0.228 49 11.178 0.342 0.237 1.980 1.975 1.977 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.225 50 11.172 0.337 0.238 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.227 0.224 51 11.170 0.330 0.242 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.224 52 11.172 0.335 0.239 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.234 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 0.224 54 11.172 0.341 0.236 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.233 0.227 0.223 61 11.152 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.227 0.229 63 11.156 0.311 0.251 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.228 0.230 65 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 0.227 0.227 0.229 67 11.149 0.306 0.254 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.226 0.226 0.229 69 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 71 11.155 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 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 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 87 11.210 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.168 0.229 89 11.210 0.481 0.191 1.981 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 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 95 11.210 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.709 1.840 -0.027 1.740 1.722 1.672 -0.099 -0.089 -0.075 0.007 0.005 0.004 0.005 0.005 8 6.778 1.887 -0.048 1.707 1.842 1.652 -0.083 -0.133 -0.077 0.007 0.006 0.007 0.007 0.006 9 6.731 1.837 -0.029 1.758 1.731 1.679 -0.101 -0.091 -0.078 0.007 0.005 0.004 0.005 0.004 10 6.776 1.890 -0.050 1.701 1.864 1.634 -0.084 -0.134 -0.077 0.008 0.006 0.006 0.006 0.005 11 6.771 1.887 -0.047 1.663 1.876 1.660 -0.081 -0.140 -0.077 0.007 0.006 0.006 0.006 0.005 12 6.781 1.887 -0.048 1.708 1.848 1.650 -0.084 -0.136 -0.077 0.007 0.006 0.007 0.007 0.006 14 6.809 1.875 -0.050 1.722 1.727 1.806 -0.093 -0.100 -0.114 0.008 0.006 0.006 0.008 0.006 16 6.812 1.871 -0.050 1.736 1.751 1.778 -0.099 -0.104 -0.108 0.008 0.007 0.005 0.008 0.007 18 6.800 1.875 -0.050 1.721 1.734 1.787 -0.091 -0.099 -0.111 0.008 0.006 0.005 0.008 0.007 20 6.769 1.880 -0.052 1.743 1.725 1.737 -0.100 -0.097 -0.100 0.007 0.006 0.006 0.008 0.007 22 6.815 1.874 -0.051 1.732 1.727 1.811 -0.096 -0.099 -0.115 0.008 0.007 0.006 0.009 0.006 24 6.799 1.870 -0.047 1.735 1.748 1.765 -0.096 -0.103 -0.106 0.008 0.006 0.005 0.008 0.007 31 6.805 1.862 -0.044 1.764 1.741 1.760 -0.103 -0.104 -0.104 0.007 0.006 0.006 0.008 0.005 32 6.784 1.864 -0.042 1.762 1.705 1.766 -0.101 -0.099 -0.103 0.007 0.005 0.006 0.008 0.005 33 6.791 1.862 -0.041 1.760 1.731 1.753 -0.101 -0.102 -0.103 0.007 0.006 0.006 0.007 0.005 34 6.827 1.862 -0.047 1.780 1.722 1.791 -0.111 -0.093 -0.112 0.008 0.007 0.007 0.008 0.006 35 6.805 1.863 -0.044 1.764 1.740 1.760 -0.103 -0.103 -0.105 0.007 0.006 0.006 0.008 0.006 36 6.798 1.865 -0.044 1.763 1.719 1.770 -0.103 -0.101 -0.104 0.007 0.006 0.006 0.008 0.005 38 6.813 1.861 -0.043 1.751 1.752 1.769 -0.099 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 40 6.812 1.860 -0.043 1.754 1.750 1.769 -0.100 -0.104 -0.107 0.008 0.006 0.006 0.008 0.006 42 6.818 1.860 -0.044 1.751 1.752 1.778 -0.100 -0.103 -0.109 0.008 0.006 0.006 0.008 0.006 44 6.814 1.859 -0.043 1.754 1.752 1.770 -0.101 -0.104 -0.107 0.008 0.006 0.006 0.008 0.006 46 6.818 1.860 -0.044 1.749 1.758 1.774 -0.099 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 48 6.809 1.861 -0.043 1.757 1.747 1.764 -0.101 -0.104 -0.105 0.007 0.006 0.006 0.008 0.006 55 6.833 1.858 -0.046 1.770 1.754 1.780 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.836 1.858 -0.046 1.772 1.753 1.784 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 57 6.835 1.858 -0.046 1.771 1.755 1.782 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.837 1.858 -0.046 1.773 1.753 1.783 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 59 6.835 1.858 -0.046 1.771 1.755 1.782 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 60 6.821 1.859 -0.044 1.763 1.744 1.779 -0.104 -0.106 -0.106 0.008 0.006 0.006 0.008 0.006 62 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 64 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.843 1.860 -0.048 1.767 1.780 1.772 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.843 1.859 -0.048 1.768 1.779 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.870 -0.051 1.762 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 -0.108 -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 -0.038 1.712 1.875 1.642 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 97 2.697 1.451 0.009 0.217 0.382 0.282 0.040 0.008 0.026 0.053 0.054 0.063 0.048 0.064 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 959 MB siesta: ============================== Begin CG move = 95 ============================== outcoor: Atomic coordinates (fractional): 1.00487154 0.65952258 0.37779567 1 1 Zn 0.50693501 0.66021627 0.37761645 1 2 Zn 1.02222000 0.32828439 0.37811098 1 3 Zn 0.48576031 0.32832850 0.37776769 1 4 Zn 1.00525069 0.99489821 0.37670205 1 5 Zn 0.50550174 0.99487026 0.37986699 1 6 Zn 0.69378904 0.63024314 0.39326003 2 7 O 0.18514493 0.66091316 0.38827089 2 8 O 0.67600300 0.34468767 0.39022318 2 9 O 0.20470459 0.32805628 0.38447916 2 10 O 0.68633077 0.99150127 0.39084708 2 11 O 0.18481212 0.99494075 0.38806850 2 12 O 0.23652433 0.15359929 0.35223187 1 13 Zn 0.43414474 0.15726024 0.34997190 2 14 O 0.73542628 0.82121678 0.35913457 1 15 Zn 0.92694575 0.82634707 0.35244765 2 16 O 0.23547400 0.82794036 0.35570444 1 17 Zn 0.43358265 0.82683451 0.35342108 2 18 O 0.73388956 0.49092322 0.34189890 1 19 Zn 0.92713637 0.48950430 0.35144632 2 20 O 0.23579814 0.50269976 0.35229977 1 21 Zn 0.43326788 0.49931717 0.34902358 2 22 O 0.73565097 0.16152962 0.35681952 1 23 Zn 0.93005673 0.16634414 0.35334513 2 24 O 0.49285012 0.16146347 0.28374784 1 25 Zn 0.98529928 0.82827711 0.28651726 1 26 Zn 0.48579156 0.82972343 0.28645633 1 27 Zn 0.98600093 0.49536652 0.28513498 1 28 Zn 0.48202479 0.49608952 0.28303959 1 29 Zn 0.98522183 0.16110226 0.28620226 1 30 Zn 0.17895064 0.16130035 0.28716012 2 31 O 0.68051345 0.82825368 0.29208377 2 32 O 0.18155327 0.82857934 0.28883001 2 33 O 0.67793140 0.49803252 0.28198092 2 34 O 0.18025547 0.49608927 0.28711741 2 35 O 0.68535755 0.16339460 0.29047663 2 36 O 0.23530279 0.99436894 0.25226904 1 37 Zn 0.43138530 0.99521323 0.25255668 2 38 O 0.73559019 0.67156156 0.25177041 1 39 Zn 0.92973048 0.66306637 0.25246782 2 40 O 0.23491416 0.66285848 0.25212136 1 41 Zn 0.43012231 0.66672217 0.25190958 2 42 O 0.73653162 0.32490191 0.25151103 1 43 Zn 0.93099786 0.32770288 0.25238367 2 44 O 0.23469105 0.32785293 0.25208569 1 45 Zn 0.42957006 0.32718025 0.25192809 2 46 O 0.73486834 0.99451743 0.25443007 1 47 Zn 0.92867846 0.99414972 0.25263724 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 0.77161282 0.47396025 0.42600907 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 0.3597 D Electric field for dipole correction = -0.000000 -0.000000 -0.000173 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.3635 -92231.3353 -92231.3437 0.0141 -3.5491 Dipole moment in unit cell = 0.0000 0.0000 0.0548 D Electric field for dipole correction = -0.000000 -0.000000 -0.000026 Ry/Bohr/e siesta: 2 -92231.3678 -92231.3623 -92231.3706 0.0162 -3.5425 Dipole moment in unit cell = 0.0000 0.0000 0.2711 D Electric field for dipole correction = -0.000000 -0.000000 -0.000131 Ry/Bohr/e siesta: 3 -92231.3632 -92231.3443 -92231.3528 0.0095 -3.5467 Dipole moment in unit cell = 0.0000 0.0000 0.3070 D Electric field for dipole correction = -0.000000 -0.000000 -0.000148 Ry/Bohr/e siesta: 4 -92231.3632 -92231.3554 -92231.3638 0.0038 -3.5475 Dipole moment in unit cell = 0.0000 0.0000 0.3546 D Electric field for dipole correction = -0.000000 -0.000000 -0.000171 Ry/Bohr/e siesta: 5 -92231.3632 -92231.3582 -92231.3666 0.0028 -3.5488 Dipole moment in unit cell = 0.0000 0.0000 0.3460 D Electric field for dipole correction = -0.000000 -0.000000 -0.000167 Ry/Bohr/e siesta: 6 -92231.3631 -92231.3617 -92231.3701 0.0009 -3.5469 Dipole moment in unit cell = 0.0000 0.0000 0.3429 D Electric field for dipole correction = -0.000000 -0.000000 -0.000165 Ry/Bohr/e siesta: 7 -92231.3631 -92231.3620 -92231.3704 0.0008 -3.5468 Dipole moment in unit cell = 0.0000 0.0000 0.3446 D Electric field for dipole correction = -0.000000 -0.000000 -0.000166 Ry/Bohr/e siesta: 8 -92231.3631 -92231.3628 -92231.3712 0.0003 -3.5479 Dipole moment in unit cell = 0.0000 0.0000 0.3422 D Electric field for dipole correction = -0.000000 -0.000000 -0.000165 Ry/Bohr/e siesta: E_KS(eV) = -92231.3629 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.345587 -4.391744 -0.603067 ---------------------------------------- Max 1.381545 Res 0.353515 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.346868 constrained Stress-tensor-Voigt (kbar): -20.31 -29.21 -14.93 -0.08 -0.96 1.11 (Free)E + p*V (eV/cell) -92190.6068 Target enthalpy (eV/cell) -92231.3713 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 11.249 0.473 0.217 1.977 1.979 1.973 1.976 1.970 0.008 0.005 0.003 0.005 0.008 0.234 0.187 0.235 2 11.223 0.498 0.203 1.975 1.979 1.976 1.978 1.975 0.007 0.005 0.003 0.003 0.009 0.239 0.161 0.214 3 11.274 0.496 0.212 1.977 1.981 1.973 1.974 1.968 0.009 0.004 0.003 0.006 0.008 0.230 0.192 0.241 4 11.199 0.488 0.192 1.979 1.977 1.977 1.983 1.974 0.007 0.005 0.002 0.002 0.009 0.234 0.157 0.212 5 11.218 0.466 0.212 1.979 1.982 1.971 1.981 1.970 0.007 0.003 0.002 0.003 0.008 0.233 0.176 0.225 6 11.213 0.470 0.208 1.980 1.980 1.975 1.980 1.972 0.006 0.004 0.002 0.003 0.008 0.231 0.176 0.220 13 11.210 0.357 0.236 1.983 1.973 1.977 1.982 1.973 0.002 0.007 0.007 0.003 0.005 0.243 0.243 0.220 15 11.238 0.424 0.204 1.981 1.976 1.977 1.983 1.973 0.004 0.007 0.007 0.005 0.006 0.227 0.238 0.227 17 11.220 0.379 0.223 1.983 1.974 1.978 1.982 1.973 0.003 0.006 0.007 0.004 0.005 0.242 0.244 0.217 19 11.210 0.364 0.277 1.985 1.976 1.960 1.974 1.977 0.003 0.008 0.006 0.006 0.005 0.217 0.216 0.234 21 11.213 0.355 0.237 1.983 1.972 1.977 1.982 1.972 0.002 0.007 0.007 0.003 0.005 0.244 0.243 0.222 23 11.221 0.426 0.196 1.983 1.976 1.977 1.983 1.974 0.004 0.007 0.007 0.005 0.006 0.226 0.233 0.219 25 11.207 0.387 0.219 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.226 0.226 26 11.215 0.397 0.210 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.236 0.226 0.230 27 11.209 0.396 0.213 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.007 0.004 0.006 0.236 0.225 0.225 28 11.215 0.389 0.218 1.982 1.974 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.238 0.226 0.231 29 11.189 0.365 0.228 1.981 1.974 1.976 1.981 1.975 0.004 0.006 0.006 0.004 0.006 0.237 0.225 0.220 30 11.211 0.396 0.210 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.236 0.226 0.228 37 11.208 0.405 0.202 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.229 0.231 0.223 39 11.200 0.385 0.215 1.982 1.975 1.975 1.981 1.976 0.004 0.006 0.006 0.005 0.006 0.225 0.233 0.227 41 11.206 0.397 0.207 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.230 0.232 0.223 43 11.197 0.378 0.219 1.982 1.976 1.975 1.981 1.975 0.004 0.006 0.006 0.005 0.006 0.224 0.232 0.228 45 11.198 0.392 0.209 1.982 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 11.228 0.432 0.191 1.983 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.226 0.232 0.228 49 11.178 0.341 0.237 1.980 1.975 1.977 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.225 50 11.173 0.337 0.238 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.227 0.224 51 11.170 0.331 0.242 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.224 52 11.172 0.335 0.239 1.980 1.975 1.977 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.233 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 0.224 54 11.172 0.341 0.236 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.233 0.227 0.223 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 0.227 0.227 0.229 63 11.156 0.311 0.251 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.228 0.230 65 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 0.227 0.227 0.229 67 11.149 0.306 0.254 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.226 0.226 0.229 69 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 71 11.154 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 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 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 87 11.210 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.168 0.229 89 11.210 0.481 0.191 1.981 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 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 95 11.210 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.708 1.841 -0.027 1.737 1.721 1.673 -0.099 -0.089 -0.075 0.007 0.005 0.004 0.005 0.005 8 6.778 1.887 -0.048 1.707 1.841 1.652 -0.083 -0.133 -0.077 0.007 0.006 0.007 0.007 0.006 9 6.728 1.836 -0.028 1.756 1.730 1.678 -0.101 -0.090 -0.078 0.007 0.005 0.004 0.005 0.004 10 6.775 1.891 -0.050 1.701 1.864 1.633 -0.084 -0.134 -0.077 0.008 0.006 0.006 0.006 0.005 11 6.771 1.887 -0.047 1.663 1.876 1.661 -0.081 -0.139 -0.078 0.007 0.006 0.006 0.006 0.005 12 6.781 1.887 -0.048 1.708 1.848 1.650 -0.084 -0.136 -0.077 0.007 0.006 0.007 0.007 0.006 14 6.809 1.875 -0.050 1.723 1.727 1.806 -0.093 -0.100 -0.114 0.008 0.006 0.006 0.008 0.006 16 6.812 1.871 -0.050 1.736 1.752 1.779 -0.098 -0.104 -0.108 0.008 0.007 0.005 0.008 0.007 18 6.801 1.875 -0.050 1.721 1.734 1.788 -0.091 -0.100 -0.111 0.008 0.006 0.005 0.008 0.007 20 6.769 1.880 -0.052 1.743 1.726 1.737 -0.099 -0.097 -0.100 0.007 0.006 0.006 0.008 0.007 22 6.816 1.874 -0.051 1.731 1.727 1.811 -0.096 -0.100 -0.116 0.008 0.007 0.006 0.009 0.006 24 6.799 1.870 -0.047 1.735 1.748 1.764 -0.096 -0.103 -0.106 0.008 0.006 0.005 0.008 0.007 31 6.805 1.862 -0.044 1.764 1.741 1.760 -0.103 -0.104 -0.104 0.007 0.006 0.006 0.008 0.005 32 6.783 1.864 -0.042 1.762 1.705 1.766 -0.101 -0.099 -0.103 0.007 0.005 0.006 0.008 0.005 33 6.790 1.862 -0.041 1.760 1.730 1.753 -0.101 -0.102 -0.103 0.007 0.006 0.006 0.007 0.005 34 6.827 1.862 -0.047 1.780 1.723 1.791 -0.111 -0.093 -0.112 0.008 0.007 0.007 0.008 0.006 35 6.805 1.863 -0.044 1.765 1.740 1.760 -0.103 -0.103 -0.105 0.007 0.006 0.006 0.008 0.006 36 6.797 1.865 -0.044 1.763 1.719 1.770 -0.103 -0.101 -0.104 0.007 0.006 0.006 0.008 0.005 38 6.813 1.861 -0.043 1.751 1.752 1.769 -0.099 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 40 6.812 1.860 -0.043 1.754 1.750 1.769 -0.100 -0.104 -0.107 0.008 0.006 0.006 0.008 0.006 42 6.818 1.860 -0.044 1.751 1.752 1.777 -0.100 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 44 6.815 1.859 -0.043 1.754 1.752 1.771 -0.101 -0.104 -0.107 0.008 0.006 0.006 0.008 0.006 46 6.819 1.860 -0.044 1.749 1.759 1.774 -0.099 -0.105 -0.109 0.008 0.006 0.006 0.008 0.006 48 6.809 1.861 -0.043 1.757 1.747 1.764 -0.101 -0.104 -0.105 0.007 0.006 0.006 0.008 0.006 55 6.833 1.858 -0.046 1.770 1.754 1.780 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.836 1.858 -0.046 1.772 1.753 1.784 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 57 6.835 1.858 -0.046 1.771 1.755 1.782 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.837 1.858 -0.046 1.773 1.753 1.783 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 59 6.835 1.858 -0.046 1.771 1.755 1.782 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 60 6.821 1.858 -0.044 1.764 1.744 1.779 -0.104 -0.106 -0.106 0.008 0.006 0.006 0.008 0.006 62 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 64 6.843 1.860 -0.048 1.767 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.843 1.860 -0.048 1.767 1.780 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 1.768 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 1.768 1.779 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.870 -0.051 1.762 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 -0.108 -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 -0.038 1.712 1.875 1.642 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 97 2.701 1.456 0.009 0.217 0.379 0.284 0.040 0.009 0.026 0.053 0.054 0.063 0.048 0.064 mulliken: Qtot = 867.000 cgvc: Finished line minimization 34. Mean atomic displacement = 0.0249 * Maximum dynamic memory allocated = 960 MB siesta: ============================== Begin CG move = 96 ============================== outcoor: Atomic coordinates (fractional): 1.00408253 0.65853436 0.37799900 1 1 Zn 0.50815260 0.65971208 0.37766926 1 2 Zn 1.02094620 0.32964028 0.37858372 1 3 Zn 0.48739755 0.32908655 0.37713517 1 4 Zn 1.00395044 0.99532697 0.37691376 1 5 Zn 0.50517039 0.99575200 0.37979357 1 6 Zn 0.69290596 0.63117481 0.39282291 2 7 O 0.18505682 0.66119114 0.38811551 2 8 O 0.67847022 0.34600331 0.38937752 2 9 O 0.20395531 0.32867255 0.38451196 2 10 O 0.68749668 0.99391032 0.39034984 2 11 O 0.18548709 0.99467058 0.38808744 2 12 O 0.23675151 0.15429554 0.35247917 1 13 Zn 0.43487499 0.15808589 0.35065983 2 14 O 0.73524247 0.82195041 0.35937837 1 15 Zn 0.92675147 0.82575178 0.35280841 2 16 O 0.23605935 0.82776511 0.35564333 1 17 Zn 0.43373439 0.82636761 0.35336375 2 18 O 0.73643867 0.49059798 0.34183514 1 19 Zn 0.92586382 0.48983535 0.35122827 2 20 O 0.23624449 0.50181784 0.35254595 1 21 Zn 0.43398134 0.49858710 0.34934156 2 22 O 0.73540570 0.16071850 0.35737529 1 23 Zn 0.93018195 0.16695475 0.35317061 2 24 O 0.49322258 0.16112984 0.28409454 1 25 Zn 0.98714370 0.82873567 0.28638715 1 26 Zn 0.48451597 0.82872335 0.28671604 1 27 Zn 0.98641235 0.49474347 0.28499406 1 28 Zn 0.48254694 0.49597944 0.28267869 1 29 Zn 0.98440076 0.16130135 0.28660234 1 30 Zn 0.17913638 0.16116231 0.28698362 2 31 O 0.68100685 0.82715137 0.29234907 2 32 O 0.18115252 0.82877645 0.28898133 2 33 O 0.67333078 0.49685357 0.28100576 2 34 O 0.18073714 0.49552789 0.28664705 2 35 O 0.68596559 0.16477760 0.29070341 2 36 O 0.23492735 0.99435748 0.25241318 1 37 Zn 0.43165022 0.99457343 0.25237952 2 38 O 0.73593307 0.67385421 0.25138200 1 39 Zn 0.92976607 0.66294435 0.25247374 2 40 O 0.23448585 0.66353030 0.25224341 1 41 Zn 0.42939158 0.66546367 0.25192528 2 42 O 0.73669733 0.32464065 0.25142871 1 43 Zn 0.93024296 0.32796145 0.25252248 2 44 O 0.23435747 0.32764920 0.25237833 1 45 Zn 0.42997934 0.32547100 0.25194932 2 46 O 0.73540414 0.99372691 0.25498067 1 47 Zn 0.92869083 0.99443402 0.25277556 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 0.76892461 0.47684912 0.42661955 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 1.0331 D Electric field for dipole correction = -0.000000 -0.000000 -0.000498 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.4023 -92231.4018 -92231.4102 0.0366 -3.5428 Dipole moment in unit cell = -0.0000 -0.0000 -4.4648 D Electric field for dipole correction = 0.000000 0.000000 0.002152 Ry/Bohr/e siesta: 2 -92232.2830 -92231.2266 -92231.2350 0.2219 -3.8560 Dipole moment in unit cell = 0.0000 0.0000 0.2175 D Electric field for dipole correction = -0.000000 -0.000000 -0.000105 Ry/Bohr/e siesta: 3 -92231.3843 -92231.3981 -92231.4068 0.0305 -3.5263 Dipole moment in unit cell = 0.0000 0.0000 0.2598 D Electric field for dipole correction = -0.000000 -0.000000 -0.000125 Ry/Bohr/e siesta: 4 -92231.3834 -92231.3983 -92231.4067 0.0304 -3.5270 Dipole moment in unit cell = 0.0000 0.0000 0.1520 D Electric field for dipole correction = -0.000000 -0.000000 -0.000073 Ry/Bohr/e siesta: 5 -92231.3798 -92231.3769 -92231.3854 0.0142 -3.5509 Dipole moment in unit cell = 0.0000 0.0000 0.5283 D Electric field for dipole correction = -0.000000 -0.000000 -0.000255 Ry/Bohr/e siesta: 6 -92231.3779 -92231.3736 -92231.3821 0.0106 -3.5637 Dipole moment in unit cell = 0.0000 0.0000 0.4861 D Electric field for dipole correction = -0.000000 -0.000000 -0.000234 Ry/Bohr/e siesta: 7 -92231.3753 -92231.3712 -92231.3795 0.0076 -3.5548 Dipole moment in unit cell = 0.0000 0.0000 0.4062 D Electric field for dipole correction = -0.000000 -0.000000 -0.000196 Ry/Bohr/e siesta: 8 -92231.3740 -92231.3650 -92231.3734 0.0062 -3.5371 Dipole moment in unit cell = 0.0000 0.0000 0.4969 D Electric field for dipole correction = -0.000000 -0.000000 -0.000240 Ry/Bohr/e siesta: 9 -92231.3726 -92231.3662 -92231.3746 0.0026 -3.5429 Dipole moment in unit cell = 0.0000 0.0000 0.4573 D Electric field for dipole correction = -0.000000 -0.000000 -0.000220 Ry/Bohr/e siesta: 10 -92231.3726 -92231.3666 -92231.3750 0.0023 -3.5425 Dipole moment in unit cell = 0.0000 0.0000 0.4531 D Electric field for dipole correction = -0.000000 -0.000000 -0.000218 Ry/Bohr/e siesta: 11 -92231.3723 -92231.3687 -92231.3771 0.0011 -3.5419 Dipole moment in unit cell = 0.0000 0.0000 0.4530 D Electric field for dipole correction = -0.000000 -0.000000 -0.000218 Ry/Bohr/e siesta: 12 -92231.3723 -92231.3688 -92231.3772 0.0010 -3.5417 Dipole moment in unit cell = 0.0000 0.0000 0.4514 D Electric field for dipole correction = -0.000000 -0.000000 -0.000218 Ry/Bohr/e siesta: 13 -92231.3724 -92231.3706 -92231.3791 0.0004 -3.5416 Dipole moment in unit cell = 0.0000 0.0000 0.4511 D Electric field for dipole correction = -0.000000 -0.000000 -0.000217 Ry/Bohr/e siesta: E_KS(eV) = -92231.3707 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.177889 -4.492701 -0.633337 ---------------------------------------- Max 1.380164 Res 0.359364 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.526459 constrained Stress-tensor-Voigt (kbar): -20.45 -29.76 -14.19 0.06 -0.52 1.50 (Free)E + p*V (eV/cell) -92190.6505 Target enthalpy (eV/cell) -92231.3792 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 11.250 0.475 0.215 1.977 1.979 1.973 1.976 1.970 0.008 0.005 0.003 0.005 0.008 0.234 0.188 0.235 2 11.220 0.492 0.205 1.975 1.979 1.976 1.977 1.974 0.007 0.005 0.003 0.003 0.009 0.239 0.162 0.214 3 11.274 0.500 0.209 1.977 1.981 1.973 1.975 1.968 0.009 0.004 0.003 0.006 0.008 0.229 0.191 0.240 4 11.193 0.478 0.198 1.978 1.976 1.976 1.983 1.974 0.007 0.005 0.002 0.002 0.009 0.234 0.157 0.213 5 11.223 0.476 0.207 1.979 1.982 1.972 1.982 1.971 0.007 0.003 0.002 0.002 0.008 0.233 0.174 0.226 6 11.214 0.473 0.206 1.980 1.980 1.975 1.981 1.972 0.006 0.004 0.002 0.003 0.008 0.231 0.174 0.220 13 11.214 0.364 0.232 1.983 1.973 1.977 1.982 1.973 0.002 0.007 0.007 0.003 0.005 0.243 0.243 0.219 15 11.233 0.419 0.205 1.981 1.976 1.977 1.983 1.972 0.004 0.007 0.007 0.004 0.006 0.227 0.237 0.227 17 11.217 0.378 0.223 1.982 1.974 1.978 1.982 1.973 0.003 0.006 0.007 0.004 0.005 0.243 0.243 0.217 19 11.208 0.362 0.274 1.984 1.977 1.963 1.974 1.976 0.004 0.008 0.006 0.006 0.005 0.216 0.220 0.233 21 11.217 0.361 0.235 1.983 1.972 1.977 1.982 1.972 0.002 0.007 0.007 0.003 0.005 0.244 0.243 0.222 23 11.214 0.412 0.203 1.982 1.975 1.977 1.983 1.974 0.004 0.007 0.007 0.005 0.006 0.226 0.235 0.219 25 11.210 0.392 0.217 1.981 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.007 0.238 0.225 0.226 26 11.217 0.399 0.210 1.982 1.974 1.977 1.981 1.975 0.005 0.005 0.006 0.005 0.006 0.237 0.226 0.230 27 11.214 0.402 0.210 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.007 0.004 0.006 0.236 0.226 0.225 28 11.216 0.389 0.218 1.982 1.974 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.238 0.225 0.232 29 11.181 0.352 0.233 1.981 1.973 1.976 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.237 0.224 0.223 30 11.210 0.395 0.209 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.235 0.227 0.227 37 11.207 0.405 0.203 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.229 0.231 0.223 39 11.203 0.390 0.214 1.982 1.975 1.974 1.980 1.976 0.004 0.006 0.007 0.005 0.006 0.225 0.233 0.227 41 11.204 0.393 0.209 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.230 0.232 0.224 43 11.192 0.370 0.223 1.982 1.976 1.975 1.981 1.975 0.004 0.006 0.006 0.005 0.006 0.224 0.233 0.227 45 11.196 0.388 0.210 1.982 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.229 0.230 0.222 47 11.234 0.440 0.187 1.983 1.975 1.976 1.982 1.975 0.004 0.006 0.007 0.005 0.006 0.227 0.232 0.228 49 11.177 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 0.228 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 11.169 0.330 0.242 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.228 0.223 52 11.173 0.337 0.238 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.227 0.225 53 11.172 0.331 0.242 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.224 54 11.173 0.342 0.235 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.233 0.227 0.223 61 11.152 0.308 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 0.311 0.251 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.229 0.230 65 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 67 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 0.226 0.226 0.229 69 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 71 11.155 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 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 1.981 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 0.481 0.191 1.981 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 6.716 1.840 -0.028 1.743 1.728 1.673 -0.101 -0.091 -0.075 0.007 0.005 0.004 0.005 0.005 8 6.777 1.886 -0.047 1.706 1.842 1.651 -0.083 -0.133 -0.077 0.007 0.006 0.007 0.007 0.006 9 6.732 1.837 -0.029 1.755 1.730 1.684 -0.102 -0.090 -0.080 0.007 0.005 0.004 0.005 0.005 10 6.776 1.890 -0.049 1.701 1.864 1.635 -0.084 -0.134 -0.078 0.008 0.006 0.006 0.006 0.005 11 6.777 1.885 -0.047 1.662 1.882 1.666 -0.080 -0.140 -0.080 0.007 0.006 0.006 0.006 0.005 12 6.778 1.888 -0.048 1.705 1.848 1.649 -0.083 -0.136 -0.078 0.007 0.006 0.007 0.007 0.005 14 6.812 1.875 -0.051 1.720 1.731 1.808 -0.092 -0.100 -0.115 0.009 0.006 0.006 0.008 0.006 16 6.809 1.871 -0.050 1.732 1.752 1.777 -0.097 -0.104 -0.107 0.008 0.006 0.005 0.008 0.007 18 6.801 1.875 -0.050 1.722 1.733 1.788 -0.092 -0.099 -0.111 0.008 0.006 0.005 0.008 0.007 20 6.776 1.880 -0.053 1.750 1.729 1.737 -0.101 -0.099 -0.099 0.007 0.006 0.006 0.008 0.007 22 6.817 1.873 -0.051 1.728 1.731 1.812 -0.094 -0.101 -0.115 0.008 0.007 0.006 0.009 0.006 24 6.800 1.871 -0.048 1.735 1.744 1.770 -0.097 -0.102 -0.107 0.008 0.006 0.005 0.008 0.007 31 6.804 1.862 -0.043 1.761 1.741 1.761 -0.102 -0.104 -0.104 0.007 0.006 0.006 0.008 0.005 32 6.783 1.864 -0.041 1.760 1.702 1.769 -0.101 -0.098 -0.104 0.007 0.005 0.006 0.008 0.005 33 6.795 1.863 -0.042 1.763 1.735 1.752 -0.102 -0.103 -0.102 0.007 0.006 0.006 0.008 0.005 34 6.820 1.861 -0.046 1.780 1.728 1.776 -0.111 -0.097 -0.107 0.008 0.006 0.006 0.008 0.006 35 6.804 1.863 -0.044 1.761 1.743 1.759 -0.102 -0.104 -0.105 0.007 0.006 0.006 0.008 0.006 36 6.796 1.865 -0.044 1.763 1.720 1.768 -0.103 -0.101 -0.104 0.007 0.006 0.006 0.008 0.005 38 6.809 1.861 -0.043 1.751 1.748 1.768 -0.099 -0.103 -0.108 0.007 0.006 0.006 0.008 0.006 40 6.810 1.860 -0.043 1.753 1.750 1.767 -0.100 -0.104 -0.106 0.008 0.006 0.006 0.008 0.006 42 6.819 1.860 -0.044 1.752 1.753 1.778 -0.100 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 44 6.816 1.860 -0.043 1.755 1.753 1.771 -0.101 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 46 6.818 1.859 -0.044 1.749 1.756 1.776 -0.099 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 48 6.809 1.861 -0.043 1.757 1.748 1.763 -0.101 -0.104 -0.105 0.007 0.006 0.006 0.008 0.006 55 6.833 1.858 -0.045 1.770 1.754 1.780 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.837 1.858 -0.046 1.773 1.754 1.784 -0.107 -0.106 -0.109 0.008 0.007 0.007 0.008 0.006 57 6.834 1.858 -0.046 1.771 1.754 1.781 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.838 1.858 -0.046 1.773 1.755 1.783 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 59 6.834 1.858 -0.045 1.770 1.756 1.781 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.819 1.858 -0.043 1.762 1.744 1.778 -0.103 -0.106 -0.105 0.008 0.006 0.006 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 6.843 1.860 -0.048 1.767 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.843 1.860 -0.048 1.767 1.780 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 1.768 1.779 1.774 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 70 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 72 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.870 -0.051 1.762 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 -0.108 -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 -0.083 -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 2.702 1.463 0.009 0.218 0.385 0.277 0.039 0.009 0.024 0.051 0.054 0.062 0.047 0.064 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 960 MB siesta: ============================== Begin CG move = 97 ============================== outcoor: Atomic coordinates (fractional): 1.00444158 0.65898406 0.37790647 1 1 Zn 0.50759852 0.65994151 0.37764523 1 2 Zn 1.02152585 0.32902327 0.37836860 1 3 Zn 0.48665251 0.32874160 0.37742300 1 4 Zn 1.00454213 0.99513186 0.37681742 1 5 Zn 0.50532117 0.99535075 0.37982698 1 6 Zn 0.69330781 0.63075085 0.39302182 2 7 O 0.18509692 0.66106464 0.38818622 2 8 O 0.67734749 0.34540462 0.38976234 2 9 O 0.20429628 0.32839211 0.38449703 2 10 O 0.68696612 0.99281407 0.39057611 2 11 O 0.18517994 0.99479352 0.38807882 2 12 O 0.23664813 0.15397871 0.35236664 1 13 Zn 0.43454269 0.15771017 0.35034678 2 14 O 0.73532611 0.82161656 0.35926743 1 15 Zn 0.92683988 0.82602267 0.35264424 2 16 O 0.23579298 0.82784486 0.35567114 1 17 Zn 0.43366534 0.82658007 0.35338984 2 18 O 0.73527868 0.49074598 0.34186415 1 19 Zn 0.92644290 0.48968470 0.35132749 2 20 O 0.23604137 0.50221916 0.35243392 1 21 Zn 0.43365668 0.49891932 0.34919686 2 22 O 0.73551731 0.16108761 0.35712238 1 23 Zn 0.93012497 0.16667689 0.35325003 2 24 O 0.49305309 0.16128166 0.28393677 1 25 Zn 0.98630438 0.82852700 0.28644636 1 26 Zn 0.48509644 0.82917844 0.28659786 1 27 Zn 0.98622513 0.49502699 0.28505819 1 28 Zn 0.48230933 0.49602953 0.28284292 1 29 Zn 0.98477439 0.16121075 0.28642028 1 30 Zn 0.17905186 0.16122512 0.28706394 2 31 O 0.68078232 0.82765298 0.29222834 2 32 O 0.18133488 0.82868675 0.28891247 2 33 O 0.67542432 0.49739006 0.28144951 2 34 O 0.18051796 0.49578335 0.28686109 2 35 O 0.68568890 0.16414826 0.29060021 2 36 O 0.23509820 0.99436270 0.25234759 1 37 Zn 0.43152967 0.99486457 0.25246014 2 38 O 0.73577704 0.67281093 0.25155875 1 39 Zn 0.92974988 0.66299987 0.25247104 2 40 O 0.23468076 0.66322459 0.25218787 1 41 Zn 0.42972411 0.66603636 0.25191814 2 42 O 0.73662192 0.32475954 0.25146617 1 43 Zn 0.93058648 0.32784378 0.25245931 2 44 O 0.23450927 0.32774191 0.25224516 1 45 Zn 0.42979310 0.32624881 0.25193966 2 46 O 0.73516032 0.99408664 0.25473012 1 47 Zn 0.92868520 0.99430465 0.25271262 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 0.77014790 0.47553452 0.42634175 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 0.2067 D Electric field for dipole correction = -0.000000 -0.000000 -0.000100 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.4006 -92231.3631 -92231.3715 0.0307 -3.5491 Dipole moment in unit cell = 0.0000 0.0000 2.0456 D Electric field for dipole correction = -0.000000 -0.000000 -0.000986 Ry/Bohr/e siesta: 2 -92231.4926 -92231.3738 -92231.3822 0.0455 -3.6107 Dipole moment in unit cell = 0.0000 0.0000 0.6400 D Electric field for dipole correction = -0.000000 -0.000000 -0.000308 Ry/Bohr/e siesta: 3 -92231.3981 -92231.3707 -92231.3790 0.0229 -3.5541 Dipole moment in unit cell = 0.0000 0.0000 0.6638 D Electric field for dipole correction = -0.000000 -0.000000 -0.000320 Ry/Bohr/e siesta: 4 -92231.3985 -92231.3707 -92231.3790 0.0227 -3.5548 Dipole moment in unit cell = 0.0000 0.0000 0.4421 D Electric field for dipole correction = -0.000000 -0.000000 -0.000213 Ry/Bohr/e siesta: 5 -92231.3974 -92231.3859 -92231.3943 0.0061 -3.5335 Dipole moment in unit cell = 0.0000 0.0000 0.3112 D Electric field for dipole correction = -0.000000 -0.000000 -0.000150 Ry/Bohr/e siesta: 6 -92231.3973 -92231.3875 -92231.3959 0.0048 -3.5323 Dipole moment in unit cell = 0.0000 0.0000 0.4376 D Electric field for dipole correction = -0.000000 -0.000000 -0.000211 Ry/Bohr/e siesta: 7 -92231.3955 -92231.3915 -92231.4000 0.0026 -3.5471 Dipole moment in unit cell = 0.0000 0.0000 0.4241 D Electric field for dipole correction = -0.000000 -0.000000 -0.000204 Ry/Bohr/e siesta: 8 -92231.3955 -92231.3916 -92231.4000 0.0026 -3.5466 Dipole moment in unit cell = 0.0000 0.0000 0.4009 D Electric field for dipole correction = -0.000000 -0.000000 -0.000193 Ry/Bohr/e siesta: 9 -92231.3952 -92231.3933 -92231.4017 0.0011 -3.5437 Dipole moment in unit cell = 0.0000 0.0000 0.4066 D Electric field for dipole correction = -0.000000 -0.000000 -0.000196 Ry/Bohr/e siesta: 10 -92231.3951 -92231.3933 -92231.4017 0.0011 -3.5439 Dipole moment in unit cell = 0.0000 0.0000 0.4042 D Electric field for dipole correction = -0.000000 -0.000000 -0.000195 Ry/Bohr/e siesta: 11 -92231.3952 -92231.3941 -92231.4025 0.0005 -3.5441 Dipole moment in unit cell = 0.0000 0.0000 0.4031 D Electric field for dipole correction = -0.000000 -0.000000 -0.000194 Ry/Bohr/e siesta: E_KS(eV) = -92231.3944 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.193209 -4.443271 -0.640617 ---------------------------------------- Max 1.380726 Res 0.350824 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.222512 constrained Stress-tensor-Voigt (kbar): -20.37 -29.48 -14.47 -0.01 -0.74 1.32 (Free)E + p*V (eV/cell) -92190.7216 Target enthalpy (eV/cell) -92231.4028 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 11.250 0.474 0.216 1.977 1.979 1.973 1.976 1.970 0.008 0.005 0.003 0.005 0.008 0.234 0.188 0.235 2 11.221 0.495 0.204 1.975 1.979 1.976 1.978 1.975 0.007 0.005 0.003 0.003 0.009 0.239 0.161 0.214 3 11.274 0.498 0.211 1.977 1.981 1.973 1.974 1.968 0.009 0.004 0.003 0.006 0.008 0.230 0.192 0.241 4 11.196 0.482 0.196 1.978 1.976 1.976 1.983 1.974 0.007 0.005 0.002 0.002 0.009 0.234 0.157 0.213 5 11.221 0.471 0.209 1.979 1.982 1.972 1.981 1.971 0.007 0.003 0.002 0.002 0.008 0.233 0.175 0.226 6 11.213 0.472 0.207 1.980 1.980 1.975 1.980 1.972 0.006 0.004 0.002 0.003 0.008 0.231 0.175 0.220 13 11.212 0.361 0.234 1.983 1.973 1.977 1.982 1.973 0.002 0.007 0.007 0.003 0.005 0.243 0.243 0.220 15 11.235 0.421 0.204 1.981 1.976 1.977 1.983 1.973 0.004 0.007 0.007 0.005 0.006 0.227 0.238 0.227 17 11.218 0.379 0.223 1.983 1.974 1.978 1.982 1.973 0.003 0.006 0.007 0.004 0.005 0.242 0.243 0.217 19 11.209 0.363 0.275 1.985 1.977 1.962 1.974 1.977 0.003 0.008 0.006 0.006 0.005 0.216 0.218 0.234 21 11.215 0.358 0.236 1.983 1.972 1.977 1.982 1.972 0.002 0.007 0.007 0.003 0.005 0.244 0.243 0.222 23 11.217 0.418 0.200 1.982 1.976 1.977 1.983 1.974 0.004 0.007 0.007 0.005 0.006 0.226 0.234 0.219 25 11.209 0.390 0.218 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.007 0.237 0.225 0.226 26 11.216 0.398 0.210 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.005 0.006 0.236 0.226 0.230 27 11.212 0.399 0.211 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.007 0.004 0.006 0.236 0.225 0.225 28 11.216 0.389 0.218 1.982 1.974 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.238 0.225 0.232 29 11.185 0.358 0.230 1.981 1.974 1.976 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.224 0.222 30 11.210 0.396 0.210 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.235 0.227 0.227 37 11.208 0.405 0.203 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.229 0.231 0.223 39 11.202 0.388 0.214 1.982 1.975 1.974 1.980 1.976 0.004 0.006 0.007 0.005 0.006 0.225 0.233 0.227 41 11.205 0.395 0.208 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.230 0.232 0.224 43 11.194 0.373 0.221 1.982 1.976 1.975 1.981 1.975 0.004 0.006 0.006 0.005 0.006 0.224 0.233 0.228 45 11.196 0.390 0.209 1.982 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 11.231 0.437 0.189 1.983 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.226 0.232 0.228 49 11.177 0.341 0.237 1.980 1.975 1.977 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.225 50 11.173 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 0.227 0.225 51 11.170 0.331 0.242 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.224 52 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 0.233 0.228 0.225 53 11.172 0.331 0.242 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.224 54 11.173 0.342 0.235 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.233 0.227 0.223 61 11.152 0.308 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 11.156 0.311 0.251 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.229 0.230 65 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 67 11.148 0.305 0.254 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.226 0.226 0.229 69 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 71 11.155 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 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 1.981 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 6.713 1.841 -0.028 1.740 1.725 1.673 -0.100 -0.090 -0.075 0.007 0.005 0.004 0.005 0.005 8 6.777 1.886 -0.047 1.707 1.842 1.651 -0.083 -0.133 -0.077 0.007 0.006 0.007 0.007 0.006 9 6.731 1.837 -0.029 1.756 1.730 1.681 -0.101 -0.090 -0.079 0.007 0.005 0.004 0.005 0.004 10 6.775 1.890 -0.050 1.701 1.864 1.634 -0.084 -0.134 -0.078 0.008 0.006 0.006 0.006 0.005 11 6.774 1.886 -0.047 1.662 1.879 1.664 -0.080 -0.140 -0.079 0.007 0.006 0.006 0.006 0.005 12 6.779 1.888 -0.048 1.707 1.848 1.650 -0.083 -0.136 -0.077 0.007 0.006 0.007 0.007 0.005 14 6.811 1.875 -0.051 1.721 1.729 1.807 -0.092 -0.100 -0.114 0.008 0.006 0.006 0.008 0.006 16 6.810 1.871 -0.050 1.734 1.752 1.778 -0.098 -0.104 -0.107 0.008 0.007 0.005 0.008 0.007 18 6.801 1.875 -0.050 1.722 1.734 1.788 -0.092 -0.099 -0.111 0.008 0.006 0.005 0.008 0.007 20 6.773 1.880 -0.053 1.747 1.727 1.737 -0.100 -0.099 -0.100 0.007 0.006 0.006 0.008 0.007 22 6.817 1.873 -0.051 1.729 1.729 1.811 -0.095 -0.100 -0.115 0.008 0.007 0.006 0.009 0.006 24 6.800 1.871 -0.048 1.735 1.746 1.767 -0.096 -0.102 -0.106 0.008 0.006 0.005 0.008 0.007 31 6.805 1.862 -0.043 1.763 1.741 1.760 -0.103 -0.104 -0.104 0.007 0.006 0.006 0.008 0.005 32 6.783 1.864 -0.042 1.761 1.703 1.768 -0.101 -0.098 -0.104 0.007 0.005 0.006 0.008 0.005 33 6.793 1.862 -0.042 1.761 1.733 1.752 -0.101 -0.102 -0.102 0.007 0.006 0.006 0.008 0.005 34 6.823 1.862 -0.046 1.780 1.725 1.783 -0.111 -0.095 -0.109 0.008 0.006 0.006 0.008 0.006 35 6.805 1.863 -0.044 1.763 1.741 1.760 -0.102 -0.104 -0.105 0.007 0.006 0.006 0.008 0.006 36 6.797 1.865 -0.044 1.763 1.720 1.769 -0.103 -0.101 -0.104 0.007 0.006 0.006 0.008 0.005 38 6.811 1.861 -0.043 1.751 1.750 1.769 -0.099 -0.103 -0.108 0.008 0.006 0.006 0.008 0.006 40 6.811 1.860 -0.043 1.754 1.750 1.768 -0.100 -0.104 -0.106 0.008 0.006 0.006 0.008 0.006 42 6.819 1.860 -0.044 1.752 1.752 1.778 -0.100 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 44 6.815 1.859 -0.043 1.754 1.752 1.771 -0.101 -0.104 -0.107 0.008 0.006 0.006 0.008 0.006 46 6.819 1.859 -0.044 1.749 1.757 1.775 -0.099 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 48 6.809 1.861 -0.043 1.757 1.748 1.763 -0.101 -0.104 -0.105 0.007 0.006 0.006 0.008 0.006 55 6.833 1.858 -0.045 1.770 1.754 1.780 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.837 1.858 -0.046 1.772 1.753 1.784 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 57 6.834 1.858 -0.046 1.771 1.755 1.782 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.837 1.858 -0.046 1.773 1.754 1.783 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 59 6.835 1.858 -0.046 1.770 1.756 1.781 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.820 1.858 -0.044 1.763 1.744 1.779 -0.103 -0.106 -0.106 0.008 0.006 0.006 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 6.843 1.860 -0.048 1.767 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.843 1.860 -0.048 1.767 1.780 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 1.768 1.779 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 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.870 -0.051 1.762 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 -0.108 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 84 6.837 1.870 -0.052 1.765 1.722 1.816 -0.107 -0.101 -0.114 0.009 0.007 0.007 0.009 0.007 86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 97 2.701 1.459 0.009 0.218 0.382 0.280 0.039 0.009 0.025 0.052 0.054 0.062 0.047 0.064 mulliken: Qtot = 867.000 cgvc: Finished line minimization 35. Mean atomic displacement = 0.0135 * Maximum dynamic memory allocated = 962 MB siesta: ============================== Begin CG move = 98 ============================== outcoor: Atomic coordinates (fractional): 1.00450045 0.65865801 0.37811795 1 1 Zn 0.50774535 0.66007864 0.37751603 1 2 Zn 1.02001731 0.32918461 0.37891491 1 3 Zn 0.48673314 0.32896428 0.37691725 1 4 Zn 1.00492939 0.99504361 0.37700892 1 5 Zn 0.50535458 0.99465705 0.37993441 1 6 Zn 0.69253503 0.63225905 0.39262199 2 7 O 0.18461783 0.66113001 0.38803568 2 8 O 0.67868500 0.34620896 0.38952662 2 9 O 0.20323621 0.32848578 0.38466217 2 10 O 0.68698838 0.99380137 0.39035283 2 11 O 0.18504308 0.99457937 0.38797004 2 12 O 0.23665752 0.15433633 0.35240062 1 13 Zn 0.43480631 0.15788663 0.35062324 2 14 O 0.73552820 0.82266186 0.35923216 1 15 Zn 0.92683377 0.82573055 0.35284614 2 16 O 0.23561807 0.82795536 0.35574840 1 17 Zn 0.43408099 0.82667761 0.35357122 2 18 O 0.73489835 0.49112743 0.34119408 1 19 Zn 0.92694349 0.48996551 0.35114758 2 20 O 0.23657142 0.50207623 0.35231627 1 21 Zn 0.43391179 0.49904654 0.34929881 2 22 O 0.73597606 0.16081436 0.35736204 1 23 Zn 0.93014957 0.16721537 0.35315454 2 24 O 0.49334080 0.16112797 0.28405603 1 25 Zn 0.98632214 0.82843214 0.28635912 1 26 Zn 0.48511613 0.82863920 0.28661584 1 27 Zn 0.98657020 0.49491260 0.28487728 1 28 Zn 0.48248308 0.49535827 0.28284591 1 29 Zn 0.98464070 0.16165537 0.28651460 1 30 Zn 0.17898096 0.16081595 0.28711550 2 31 O 0.68073754 0.82682835 0.29245421 2 32 O 0.18140377 0.82879542 0.28905317 2 33 O 0.67453970 0.49721693 0.28131943 2 34 O 0.18070671 0.49576263 0.28677733 2 35 O 0.68607683 0.16495830 0.29069756 2 36 O 0.23548302 0.99444404 0.25229964 1 37 Zn 0.43156862 0.99436265 0.25243773 2 38 O 0.73556494 0.67252308 0.25163155 1 39 Zn 0.92960194 0.66273296 0.25259643 2 40 O 0.23478025 0.66339839 0.25218812 1 41 Zn 0.42892520 0.66537657 0.25196016 2 42 O 0.73642404 0.32486800 0.25135639 1 43 Zn 0.93001222 0.32782602 0.25247541 2 44 O 0.23510651 0.32746096 0.25223030 1 45 Zn 0.42963995 0.32586178 0.25194889 2 46 O 0.73472999 0.99411750 0.25494326 1 47 Zn 0.92886096 0.99471915 0.25283738 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 0.76780838 0.47700880 0.42688213 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 0.4174 D Electric field for dipole correction = -0.000000 -0.000000 -0.000201 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.4166 -92231.4340 -92231.4425 0.0358 -3.5327 Dipole moment in unit cell = 0.0000 0.0000 0.9492 D Electric field for dipole correction = -0.000000 -0.000000 -0.000457 Ry/Bohr/e siesta: 2 -92231.4478 -92231.3990 -92231.4074 0.0212 -3.5961 Dipole moment in unit cell = 0.0000 0.0000 0.5842 D Electric field for dipole correction = -0.000000 -0.000000 -0.000282 Ry/Bohr/e siesta: 3 -92231.4125 -92231.4254 -92231.4338 0.0232 -3.5508 Dipole moment in unit cell = 0.0000 0.0000 0.5461 D Electric field for dipole correction = -0.000000 -0.000000 -0.000263 Ry/Bohr/e siesta: 4 -92231.4121 -92231.4253 -92231.4337 0.0228 -3.5490 Dipole moment in unit cell = 0.0000 0.0000 0.3188 D Electric field for dipole correction = -0.000000 -0.000000 -0.000154 Ry/Bohr/e siesta: 5 -92231.4124 -92231.4166 -92231.4249 0.0117 -3.5456 Dipole moment in unit cell = 0.0000 0.0000 0.3438 D Electric field for dipole correction = -0.000000 -0.000000 -0.000166 Ry/Bohr/e siesta: 6 -92231.4113 -92231.4126 -92231.4210 0.0056 -3.5408 Dipole moment in unit cell = 0.0000 0.0000 0.3998 D Electric field for dipole correction = -0.000000 -0.000000 -0.000193 Ry/Bohr/e siesta: 7 -92231.4113 -92231.4101 -92231.4185 0.0026 -3.5408 Dipole moment in unit cell = 0.0000 0.0000 0.4096 D Electric field for dipole correction = -0.000000 -0.000000 -0.000197 Ry/Bohr/e siesta: 8 -92231.4110 -92231.4097 -92231.4182 0.0012 -3.5424 Dipole moment in unit cell = 0.0000 0.0000 0.4155 D Electric field for dipole correction = -0.000000 -0.000000 -0.000200 Ry/Bohr/e siesta: 9 -92231.4109 -92231.4096 -92231.4180 0.0009 -3.5430 Dipole moment in unit cell = 0.0000 0.0000 0.4114 D Electric field for dipole correction = -0.000000 -0.000000 -0.000198 Ry/Bohr/e siesta: 10 -92231.4109 -92231.4100 -92231.4184 0.0004 -3.5421 Dipole moment in unit cell = 0.0000 0.0000 0.4116 D Electric field for dipole correction = -0.000000 -0.000000 -0.000198 Ry/Bohr/e siesta: E_KS(eV) = -92231.4101 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 2.868663 -4.189771 -0.260258 ---------------------------------------- Max 1.380912 Res 0.352206 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.328328 constrained Stress-tensor-Voigt (kbar): -20.72 -29.61 -14.35 -0.05 -0.70 1.19 (Free)E + p*V (eV/cell) -92190.5043 Target enthalpy (eV/cell) -92231.4185 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 11.247 0.471 0.216 1.977 1.979 1.973 1.976 1.969 0.008 0.005 0.003 0.005 0.008 0.234 0.188 0.235 2 11.216 0.488 0.207 1.975 1.979 1.975 1.977 1.974 0.007 0.005 0.003 0.003 0.009 0.239 0.162 0.214 3 11.272 0.498 0.209 1.977 1.981 1.974 1.975 1.968 0.009 0.004 0.003 0.006 0.008 0.229 0.191 0.240 4 11.196 0.481 0.197 1.978 1.976 1.976 1.983 1.973 0.007 0.005 0.002 0.002 0.009 0.234 0.157 0.213 5 11.222 0.473 0.209 1.979 1.982 1.972 1.981 1.970 0.007 0.003 0.002 0.002 0.008 0.233 0.175 0.226 6 11.210 0.468 0.208 1.980 1.980 1.975 1.980 1.972 0.006 0.004 0.002 0.003 0.008 0.231 0.174 0.220 13 11.213 0.364 0.232 1.983 1.973 1.977 1.982 1.973 0.002 0.007 0.007 0.003 0.005 0.243 0.243 0.219 15 11.231 0.416 0.206 1.982 1.976 1.977 1.983 1.973 0.004 0.007 0.007 0.004 0.006 0.227 0.237 0.227 17 11.217 0.377 0.224 1.982 1.974 1.978 1.982 1.973 0.003 0.006 0.007 0.004 0.005 0.242 0.244 0.216 19 11.209 0.367 0.272 1.985 1.977 1.962 1.974 1.977 0.003 0.008 0.005 0.006 0.005 0.216 0.218 0.234 21 11.216 0.362 0.233 1.983 1.973 1.977 1.982 1.973 0.002 0.007 0.007 0.004 0.005 0.244 0.243 0.221 23 11.214 0.414 0.201 1.982 1.975 1.977 1.983 1.974 0.004 0.007 0.007 0.005 0.006 0.226 0.234 0.219 25 11.213 0.394 0.216 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 26 11.217 0.402 0.208 1.982 1.974 1.977 1.981 1.975 0.005 0.005 0.006 0.004 0.006 0.236 0.226 0.230 27 11.214 0.402 0.210 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.007 0.004 0.006 0.236 0.225 0.225 28 11.215 0.387 0.219 1.981 1.974 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.238 0.226 0.232 29 11.183 0.354 0.233 1.981 1.974 1.976 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.224 0.222 30 11.207 0.393 0.210 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.235 0.226 0.227 37 11.207 0.405 0.203 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.229 0.231 0.223 39 11.201 0.386 0.215 1.982 1.975 1.974 1.980 1.976 0.004 0.006 0.007 0.005 0.006 0.224 0.233 0.227 41 11.204 0.393 0.209 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.230 0.232 0.224 43 11.192 0.368 0.224 1.982 1.976 1.975 1.981 1.975 0.004 0.006 0.006 0.005 0.006 0.224 0.233 0.228 45 11.197 0.390 0.209 1.982 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.229 0.230 0.222 47 11.236 0.444 0.186 1.984 1.975 1.976 1.982 1.975 0.004 0.006 0.007 0.005 0.006 0.226 0.232 0.228 49 11.177 0.341 0.237 1.980 1.975 1.977 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.225 50 11.174 0.339 0.237 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 51 11.171 0.332 0.241 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.228 0.224 52 11.173 0.337 0.238 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.228 0.225 53 11.172 0.331 0.242 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.224 54 11.173 0.343 0.235 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.233 0.227 0.223 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 11.156 0.311 0.251 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.227 0.229 0.229 65 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 67 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 0.226 0.226 0.229 69 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 71 11.154 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 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 1.981 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 11.211 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 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 95 11.210 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.714 1.841 -0.028 1.741 1.726 1.671 -0.100 -0.090 -0.074 0.007 0.005 0.004 0.005 0.005 8 6.779 1.885 -0.047 1.708 1.844 1.652 -0.084 -0.134 -0.077 0.007 0.006 0.007 0.007 0.006 9 6.729 1.836 -0.028 1.754 1.729 1.683 -0.101 -0.090 -0.080 0.007 0.005 0.004 0.005 0.004 10 6.775 1.890 -0.049 1.701 1.863 1.636 -0.084 -0.134 -0.078 0.008 0.006 0.006 0.006 0.005 11 6.778 1.884 -0.047 1.664 1.881 1.666 -0.080 -0.140 -0.080 0.007 0.006 0.006 0.006 0.005 12 6.781 1.887 -0.048 1.708 1.850 1.650 -0.084 -0.136 -0.077 0.007 0.006 0.007 0.007 0.006 14 6.811 1.875 -0.051 1.719 1.731 1.808 -0.092 -0.100 -0.114 0.009 0.006 0.006 0.008 0.006 16 6.810 1.871 -0.050 1.734 1.752 1.777 -0.098 -0.104 -0.107 0.008 0.006 0.005 0.008 0.007 18 6.803 1.874 -0.050 1.721 1.734 1.791 -0.091 -0.100 -0.111 0.008 0.006 0.005 0.008 0.007 20 6.773 1.879 -0.052 1.746 1.724 1.740 -0.100 -0.098 -0.100 0.007 0.006 0.006 0.008 0.007 22 6.819 1.873 -0.051 1.729 1.732 1.812 -0.095 -0.101 -0.116 0.008 0.007 0.006 0.009 0.006 24 6.800 1.871 -0.048 1.737 1.744 1.769 -0.097 -0.102 -0.106 0.008 0.006 0.005 0.008 0.007 31 6.804 1.862 -0.043 1.763 1.740 1.760 -0.102 -0.103 -0.104 0.007 0.006 0.006 0.008 0.005 32 6.784 1.864 -0.042 1.761 1.704 1.768 -0.101 -0.098 -0.104 0.007 0.005 0.006 0.008 0.005 33 6.792 1.862 -0.042 1.762 1.732 1.752 -0.101 -0.102 -0.102 0.007 0.006 0.006 0.008 0.005 34 6.827 1.862 -0.047 1.784 1.727 1.783 -0.112 -0.095 -0.110 0.009 0.007 0.006 0.008 0.006 35 6.805 1.863 -0.044 1.762 1.742 1.760 -0.102 -0.104 -0.105 0.007 0.006 0.006 0.008 0.006 36 6.796 1.866 -0.044 1.761 1.721 1.768 -0.103 -0.101 -0.104 0.007 0.006 0.006 0.008 0.005 38 6.810 1.861 -0.043 1.751 1.750 1.768 -0.099 -0.103 -0.108 0.008 0.006 0.006 0.008 0.006 40 6.811 1.860 -0.043 1.753 1.751 1.767 -0.100 -0.104 -0.106 0.008 0.006 0.006 0.008 0.006 42 6.819 1.860 -0.044 1.752 1.753 1.777 -0.100 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 44 6.816 1.859 -0.043 1.755 1.753 1.770 -0.101 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 46 6.819 1.860 -0.044 1.750 1.757 1.775 -0.100 -0.105 -0.109 0.008 0.006 0.006 0.008 0.006 48 6.808 1.861 -0.043 1.756 1.747 1.763 -0.101 -0.104 -0.105 0.007 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 6.836 1.858 -0.046 1.773 1.753 1.784 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 57 6.834 1.858 -0.046 1.770 1.755 1.781 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.838 1.858 -0.046 1.774 1.754 1.784 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 59 6.835 1.858 -0.045 1.770 1.756 1.781 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.819 1.859 -0.044 1.762 1.743 1.778 -0.103 -0.106 -0.105 0.008 0.006 0.006 0.008 0.006 62 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 64 6.843 1.860 -0.048 1.767 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.843 1.860 -0.048 1.767 1.780 1.772 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.843 1.859 -0.048 1.768 1.779 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.870 -0.051 1.762 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 -0.108 -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 -0.038 1.712 1.875 1.642 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 97 2.702 1.466 0.009 0.218 0.389 0.274 0.039 0.006 0.023 0.051 0.054 0.062 0.047 0.064 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 963 MB siesta: ============================== Begin CG move = 99 ============================== outcoor: Atomic coordinates (fractional): 1.00449538 0.65868609 0.37809974 1 1 Zn 0.50773271 0.66006684 0.37752715 1 2 Zn 1.02014721 0.32917072 0.37886787 1 3 Zn 0.48672619 0.32894510 0.37696080 1 4 Zn 1.00489604 0.99505121 0.37699243 1 5 Zn 0.50535170 0.99471679 0.37992516 1 6 Zn 0.69260158 0.63212918 0.39265642 2 7 O 0.18465909 0.66112438 0.38804864 2 8 O 0.67856983 0.34613970 0.38954691 2 9 O 0.20332749 0.32847771 0.38464795 2 10 O 0.68698647 0.99371635 0.39037205 2 11 O 0.18505486 0.99459781 0.38797941 2 12 O 0.23665671 0.15430554 0.35239769 1 13 Zn 0.43478361 0.15787143 0.35059943 2 14 O 0.73551080 0.82257185 0.35923520 1 15 Zn 0.92683430 0.82575571 0.35282876 2 16 O 0.23563314 0.82794584 0.35574175 1 17 Zn 0.43404520 0.82666921 0.35355560 2 18 O 0.73493110 0.49109459 0.34125178 1 19 Zn 0.92690038 0.48994133 0.35116307 2 20 O 0.23652578 0.50208853 0.35232640 1 21 Zn 0.43388982 0.49903559 0.34929003 2 22 O 0.73593656 0.16083789 0.35734140 1 23 Zn 0.93014745 0.16716900 0.35316277 2 24 O 0.49331602 0.16114120 0.28404576 1 25 Zn 0.98632061 0.82844031 0.28636664 1 26 Zn 0.48511443 0.82868564 0.28661429 1 27 Zn 0.98654048 0.49492245 0.28489285 1 28 Zn 0.48246812 0.49541608 0.28284565 1 29 Zn 0.98465221 0.16161708 0.28650648 1 30 Zn 0.17898707 0.16085118 0.28711106 2 31 O 0.68074140 0.82689936 0.29243476 2 32 O 0.18139784 0.82878606 0.28904105 2 33 O 0.67461587 0.49723184 0.28133063 2 34 O 0.18069045 0.49576441 0.28678455 2 35 O 0.68604342 0.16488855 0.29068918 2 36 O 0.23544988 0.99443703 0.25230377 1 37 Zn 0.43156527 0.99440587 0.25243966 2 38 O 0.73558321 0.67254787 0.25162528 1 39 Zn 0.92961468 0.66275594 0.25258563 2 40 O 0.23477168 0.66338342 0.25218810 1 41 Zn 0.42899399 0.66543339 0.25195654 2 42 O 0.73644108 0.32485866 0.25136584 1 43 Zn 0.93006167 0.32782755 0.25247403 2 44 O 0.23505509 0.32748515 0.25223158 1 45 Zn 0.42965314 0.32589511 0.25194809 2 46 O 0.73476705 0.99411485 0.25492491 1 47 Zn 0.92884583 0.99468346 0.25282664 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 0.76800983 0.47688185 0.42683560 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) Dipole moment in unit cell = 0.0000 0.0000 0.4128 D Electric field for dipole correction = -0.000000 -0.000000 -0.000199 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.4112 -92231.4075 -92231.4159 0.0012 -3.5432 Dipole moment in unit cell = 0.0000 0.0000 0.3382 D Electric field for dipole correction = -0.000000 -0.000000 -0.000163 Ry/Bohr/e siesta: 2 -92231.4116 -92231.4110 -92231.4194 0.0021 -3.5389 Dipole moment in unit cell = 0.0000 0.0000 0.3982 D Electric field for dipole correction = -0.000000 -0.000000 -0.000192 Ry/Bohr/e siesta: 3 -92231.4111 -92231.4083 -92231.4168 0.0008 -3.5423 Dipole moment in unit cell = 0.0000 0.0000 0.4111 D Electric field for dipole correction = -0.000000 -0.000000 -0.000198 Ry/Bohr/e siesta: 4 -92231.4111 -92231.4094 -92231.4179 0.0006 -3.5422 Dipole moment in unit cell = 0.0000 0.0000 0.4179 D Electric field for dipole correction = -0.000000 -0.000000 -0.000201 Ry/Bohr/e siesta: 5 -92231.4111 -92231.4097 -92231.4181 0.0007 -3.5424 Dipole moment in unit cell = 0.0000 0.0000 0.4124 D Electric field for dipole correction = -0.000000 -0.000000 -0.000199 Ry/Bohr/e siesta: 6 -92231.4110 -92231.4107 -92231.4191 0.0002 -3.5423 Dipole moment in unit cell = 0.0000 0.0000 0.4134 D Electric field for dipole correction = -0.000000 -0.000000 -0.000199 Ry/Bohr/e siesta: E_KS(eV) = -92231.4107 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 2.900060 -4.212243 -0.283956 ---------------------------------------- Max 1.380848 Res 0.351739 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.296203 constrained Stress-tensor-Voigt (kbar): -20.69 -29.60 -14.36 -0.05 -0.70 1.20 (Free)E + p*V (eV/cell) -92190.5313 Target enthalpy (eV/cell) -92231.4191 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 11.247 0.471 0.216 1.977 1.979 1.973 1.976 1.969 0.008 0.005 0.003 0.005 0.008 0.234 0.188 0.235 2 11.217 0.488 0.207 1.975 1.979 1.976 1.977 1.974 0.007 0.005 0.003 0.003 0.009 0.239 0.162 0.214 3 11.272 0.498 0.209 1.977 1.981 1.974 1.975 1.968 0.009 0.004 0.003 0.006 0.008 0.229 0.191 0.240 4 11.196 0.481 0.197 1.978 1.976 1.976 1.983 1.974 0.007 0.005 0.002 0.002 0.009 0.234 0.157 0.213 5 11.222 0.473 0.209 1.979 1.982 1.972 1.981 1.970 0.007 0.003 0.002 0.002 0.008 0.233 0.175 0.225 6 11.210 0.468 0.208 1.980 1.980 1.975 1.980 1.972 0.006 0.004 0.002 0.003 0.008 0.231 0.174 0.220 13 11.213 0.364 0.232 1.983 1.973 1.977 1.982 1.973 0.002 0.007 0.007 0.003 0.005 0.243 0.243 0.219 15 11.231 0.416 0.206 1.982 1.976 1.977 1.983 1.973 0.004 0.007 0.007 0.004 0.006 0.227 0.237 0.227 17 11.217 0.377 0.224 1.982 1.974 1.978 1.982 1.973 0.003 0.006 0.007 0.004 0.005 0.242 0.243 0.216 19 11.209 0.367 0.272 1.985 1.977 1.962 1.974 1.977 0.003 0.008 0.005 0.006 0.005 0.216 0.218 0.234 21 11.216 0.362 0.234 1.983 1.973 1.977 1.982 1.973 0.002 0.007 0.007 0.003 0.005 0.244 0.243 0.221 23 11.214 0.414 0.201 1.982 1.975 1.977 1.983 1.974 0.004 0.007 0.007 0.005 0.006 0.226 0.234 0.219 25 11.212 0.394 0.216 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 26 11.217 0.401 0.208 1.982 1.974 1.977 1.981 1.975 0.005 0.005 0.006 0.004 0.006 0.236 0.226 0.230 27 11.213 0.402 0.210 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.007 0.004 0.006 0.236 0.225 0.225 28 11.215 0.387 0.219 1.981 1.974 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.238 0.226 0.232 29 11.183 0.355 0.233 1.981 1.974 1.976 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.224 0.222 30 11.208 0.394 0.210 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.235 0.226 0.227 37 11.208 0.405 0.203 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.229 0.231 0.223 39 11.201 0.387 0.215 1.982 1.975 1.974 1.980 1.976 0.004 0.006 0.007 0.005 0.006 0.224 0.233 0.227 41 11.204 0.393 0.209 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.230 0.232 0.224 43 11.192 0.369 0.224 1.982 1.976 1.975 1.981 1.975 0.004 0.006 0.006 0.005 0.006 0.224 0.233 0.228 45 11.197 0.390 0.209 1.982 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.229 0.230 0.222 47 11.235 0.443 0.186 1.984 1.975 1.976 1.982 1.975 0.004 0.006 0.007 0.005 0.006 0.226 0.232 0.228 49 11.177 0.341 0.237 1.980 1.975 1.977 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.225 50 11.174 0.339 0.237 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 51 11.171 0.332 0.241 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.228 0.224 52 11.173 0.337 0.238 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.228 0.225 53 11.172 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 0.224 54 11.173 0.343 0.235 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.233 0.227 0.223 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 11.156 0.311 0.251 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 11.153 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 67 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 0.226 0.226 0.229 69 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 71 11.154 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 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 1.981 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 11.211 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 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 95 11.210 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.714 1.841 -0.028 1.741 1.726 1.671 -0.100 -0.090 -0.074 0.007 0.005 0.004 0.005 0.005 8 6.779 1.885 -0.047 1.708 1.844 1.652 -0.084 -0.134 -0.077 0.007 0.006 0.007 0.007 0.006 9 6.729 1.836 -0.028 1.754 1.729 1.683 -0.101 -0.090 -0.079 0.007 0.005 0.004 0.005 0.004 10 6.775 1.890 -0.049 1.701 1.863 1.635 -0.084 -0.134 -0.078 0.008 0.006 0.006 0.006 0.005 11 6.778 1.885 -0.047 1.664 1.881 1.666 -0.080 -0.140 -0.080 0.007 0.006 0.006 0.006 0.005 12 6.781 1.887 -0.048 1.708 1.850 1.650 -0.084 -0.136 -0.077 0.007 0.006 0.007 0.007 0.006 14 6.811 1.875 -0.051 1.719 1.731 1.808 -0.092 -0.100 -0.114 0.009 0.006 0.006 0.008 0.006 16 6.810 1.871 -0.049 1.734 1.752 1.777 -0.098 -0.104 -0.107 0.008 0.006 0.005 0.008 0.007 18 6.802 1.874 -0.050 1.721 1.734 1.790 -0.091 -0.100 -0.111 0.008 0.006 0.005 0.008 0.007 20 6.773 1.879 -0.052 1.746 1.725 1.740 -0.100 -0.098 -0.100 0.007 0.006 0.006 0.008 0.007 22 6.819 1.873 -0.051 1.729 1.732 1.812 -0.095 -0.101 -0.116 0.008 0.007 0.006 0.009 0.006 24 6.800 1.871 -0.048 1.737 1.744 1.769 -0.097 -0.102 -0.106 0.008 0.006 0.005 0.008 0.007 31 6.804 1.862 -0.043 1.763 1.740 1.760 -0.102 -0.103 -0.104 0.007 0.006 0.006 0.008 0.005 32 6.784 1.864 -0.042 1.761 1.704 1.768 -0.101 -0.098 -0.104 0.007 0.005 0.006 0.008 0.005 33 6.792 1.862 -0.042 1.762 1.732 1.752 -0.101 -0.102 -0.102 0.007 0.006 0.006 0.008 0.005 34 6.827 1.862 -0.047 1.784 1.727 1.783 -0.112 -0.095 -0.110 0.009 0.007 0.006 0.008 0.006 35 6.805 1.863 -0.044 1.762 1.742 1.760 -0.102 -0.104 -0.105 0.007 0.006 0.006 0.008 0.006 36 6.796 1.866 -0.044 1.761 1.721 1.768 -0.103 -0.101 -0.104 0.007 0.006 0.006 0.008 0.005 38 6.810 1.861 -0.043 1.751 1.750 1.768 -0.099 -0.103 -0.108 0.008 0.006 0.006 0.008 0.006 40 6.811 1.860 -0.043 1.753 1.751 1.767 -0.100 -0.104 -0.106 0.008 0.006 0.006 0.008 0.006 42 6.819 1.860 -0.044 1.752 1.753 1.777 -0.100 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 44 6.816 1.859 -0.043 1.755 1.753 1.770 -0.101 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 46 6.819 1.860 -0.044 1.750 1.757 1.775 -0.100 -0.105 -0.109 0.008 0.006 0.006 0.008 0.006 48 6.808 1.861 -0.043 1.756 1.747 1.763 -0.101 -0.104 -0.105 0.007 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 6.836 1.858 -0.046 1.773 1.753 1.784 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 57 6.834 1.858 -0.046 1.770 1.755 1.781 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.838 1.858 -0.046 1.774 1.754 1.784 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 59 6.835 1.858 -0.045 1.770 1.756 1.781 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.819 1.859 -0.044 1.762 1.743 1.778 -0.103 -0.106 -0.105 0.008 0.006 0.006 0.008 0.006 62 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 64 6.843 1.860 -0.048 1.767 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.843 1.860 -0.048 1.767 1.780 1.772 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.843 1.859 -0.048 1.768 1.779 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.870 -0.051 1.762 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 -0.108 -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 -0.038 1.712 1.875 1.642 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 97 2.702 1.465 0.009 0.218 0.388 0.275 0.039 0.006 0.023 0.051 0.054 0.062 0.047 0.064 mulliken: Qtot = 867.000 cgvc: Finished line minimization 36. Mean atomic displacement = 0.0124 * Maximum dynamic memory allocated = 963 MB siesta: ============================== Begin CG move = 100 ============================== outcoor: Atomic coordinates (fractional): 1.00424810 0.65840502 0.37834697 1 1 Zn 0.50757713 0.66036373 0.37739643 1 2 Zn 1.01801929 0.32925943 0.37970998 1 3 Zn 0.48728355 0.32903494 0.37681238 1 4 Zn 1.00483162 0.99498300 0.37697827 1 5 Zn 0.50533962 0.99434069 0.38005249 1 6 Zn 0.69225859 0.63315300 0.39222649 2 7 O 0.18467264 0.66093121 0.38790382 2 8 O 0.67934243 0.34709300 0.38938763 2 9 O 0.20202405 0.32856902 0.38478389 2 10 O 0.68672783 0.99411416 0.39034633 2 11 O 0.18515343 0.99472982 0.38790462 2 12 O 0.23648051 0.15478471 0.35242103 1 13 Zn 0.43478957 0.15739093 0.35073948 2 14 O 0.73574637 0.82395545 0.35919110 1 15 Zn 0.92703384 0.82579134 0.35296814 2 16 O 0.23561464 0.82785790 0.35575513 1 17 Zn 0.43409182 0.82686175 0.35370415 2 18 O 0.73508257 0.49179041 0.34129742 1 19 Zn 0.92721586 0.49028674 0.35096946 2 20 O 0.23644347 0.50196380 0.35227329 1 21 Zn 0.43387048 0.49951984 0.34922662 2 22 O 0.73638450 0.16147046 0.35753200 1 23 Zn 0.93032965 0.16727988 0.35318597 2 24 O 0.49357788 0.16084453 0.28415015 1 25 Zn 0.98600368 0.82834864 0.28641113 1 26 Zn 0.48532297 0.82831676 0.28656678 1 27 Zn 0.98685936 0.49481091 0.28469033 1 28 Zn 0.48209888 0.49498676 0.28290895 1 29 Zn 0.98487836 0.16198402 0.28649280 1 30 Zn 0.17896305 0.16058521 0.28718397 2 31 O 0.68052021 0.82643238 0.29258768 2 32 O 0.18157931 0.82889110 0.28912865 2 33 O 0.67453878 0.49731929 0.28106751 2 34 O 0.18096229 0.49572841 0.28676359 2 35 O 0.68619254 0.16538645 0.29076606 2 36 O 0.23555775 0.99444025 0.25227276 1 37 Zn 0.43180991 0.99411923 0.25252026 2 38 O 0.73549668 0.67194912 0.25168966 1 39 Zn 0.92929993 0.66258881 0.25265807 2 40 O 0.23460294 0.66346963 0.25218699 1 41 Zn 0.42851369 0.66487956 0.25201398 2 42 O 0.73626948 0.32497990 0.25130551 1 43 Zn 0.92956324 0.32782587 0.25241048 2 44 O 0.23517477 0.32727088 0.25218621 1 45 Zn 0.42958839 0.32558615 0.25195780 2 46 O 0.73460735 0.99425463 0.25497638 1 47 Zn 0.92879573 0.99494777 0.25293278 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 0.76535613 0.47837041 0.42714745 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 0.6022 D Electric field for dipole correction = -0.000000 -0.000000 -0.000290 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.4384 -92231.4384 -92231.4469 0.0256 -3.5287 Dipole moment in unit cell = -0.0000 -0.0000 -0.5717 D Electric field for dipole correction = 0.000000 0.000000 0.000276 Ry/Bohr/e siesta: 2 -92231.4870 -92231.4225 -92231.4309 0.0564 -3.5639 Dipole moment in unit cell = 0.0000 0.0000 0.2835 D Electric field for dipole correction = -0.000000 -0.000000 -0.000137 Ry/Bohr/e siesta: 3 -92231.4359 -92231.4373 -92231.4459 0.0180 -3.5356 Dipole moment in unit cell = 0.0000 0.0000 0.2893 D Electric field for dipole correction = -0.000000 -0.000000 -0.000139 Ry/Bohr/e siesta: 4 -92231.4357 -92231.4363 -92231.4447 0.0145 -3.5401 Dipole moment in unit cell = 0.0000 0.0000 0.4210 D Electric field for dipole correction = -0.000000 -0.000000 -0.000203 Ry/Bohr/e siesta: 5 -92231.4362 -92231.4331 -92231.4415 0.0096 -3.5509 Dipole moment in unit cell = 0.0000 0.0000 0.4809 D Electric field for dipole correction = -0.000000 -0.000000 -0.000232 Ry/Bohr/e siesta: 6 -92231.4347 -92231.4323 -92231.4407 0.0040 -3.5444 Dipole moment in unit cell = 0.0000 0.0000 0.4145 D Electric field for dipole correction = -0.000000 -0.000000 -0.000200 Ry/Bohr/e siesta: 7 -92231.4344 -92231.4319 -92231.4403 0.0020 -3.5368 Dipole moment in unit cell = 0.0000 0.0000 0.4521 D Electric field for dipole correction = -0.000000 -0.000000 -0.000218 Ry/Bohr/e siesta: 8 -92231.4340 -92231.4323 -92231.4407 0.0016 -3.5383 Dipole moment in unit cell = 0.0000 0.0000 0.4492 D Electric field for dipole correction = -0.000000 -0.000000 -0.000217 Ry/Bohr/e siesta: 9 -92231.4341 -92231.4325 -92231.4409 0.0012 -3.5387 Dipole moment in unit cell = 0.0000 0.0000 0.4475 D Electric field for dipole correction = -0.000000 -0.000000 -0.000216 Ry/Bohr/e siesta: 10 -92231.4340 -92231.4331 -92231.4414 0.0003 -3.5385 Dipole moment in unit cell = 0.0000 0.0000 0.4462 D Electric field for dipole correction = -0.000000 -0.000000 -0.000215 Ry/Bohr/e siesta: E_KS(eV) = -92231.4330 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 2.525576 -3.953204 -0.215387 ---------------------------------------- Max 1.380720 Res 0.351820 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.264441 constrained Stress-tensor-Voigt (kbar): -20.83 -29.69 -14.27 -0.09 -0.74 1.18 (Free)E + p*V (eV/cell) -92190.4641 Target enthalpy (eV/cell) -92231.4414 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 11.247 0.472 0.215 1.977 1.979 1.973 1.976 1.969 0.008 0.005 0.003 0.005 0.008 0.234 0.188 0.235 2 11.214 0.484 0.208 1.975 1.979 1.975 1.977 1.974 0.007 0.005 0.003 0.003 0.009 0.239 0.162 0.214 3 11.272 0.502 0.206 1.977 1.980 1.974 1.975 1.969 0.008 0.004 0.003 0.006 0.008 0.229 0.191 0.240 4 11.200 0.487 0.196 1.978 1.976 1.976 1.983 1.973 0.007 0.005 0.002 0.002 0.009 0.234 0.157 0.213 5 11.222 0.472 0.209 1.979 1.982 1.972 1.981 1.970 0.007 0.003 0.002 0.002 0.008 0.233 0.175 0.226 6 11.207 0.465 0.209 1.980 1.979 1.974 1.980 1.972 0.006 0.004 0.002 0.003 0.008 0.231 0.174 0.220 13 11.213 0.366 0.230 1.983 1.973 1.977 1.982 1.973 0.002 0.007 0.007 0.003 0.005 0.243 0.243 0.218 15 11.228 0.412 0.207 1.981 1.976 1.977 1.983 1.973 0.004 0.006 0.007 0.004 0.006 0.226 0.238 0.227 17 11.216 0.376 0.224 1.982 1.974 1.978 1.982 1.973 0.003 0.006 0.007 0.004 0.005 0.242 0.244 0.216 19 11.208 0.367 0.271 1.985 1.977 1.963 1.974 1.977 0.003 0.008 0.005 0.006 0.005 0.215 0.218 0.234 21 11.215 0.363 0.232 1.983 1.973 1.977 1.982 1.973 0.002 0.007 0.007 0.004 0.005 0.244 0.243 0.220 23 11.213 0.414 0.201 1.982 1.976 1.977 1.983 1.974 0.004 0.007 0.007 0.005 0.006 0.226 0.234 0.219 25 11.214 0.395 0.216 1.981 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.007 0.237 0.225 0.227 26 11.218 0.404 0.207 1.982 1.974 1.977 1.981 1.975 0.005 0.005 0.006 0.004 0.006 0.236 0.226 0.230 27 11.214 0.402 0.210 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.007 0.004 0.006 0.236 0.225 0.225 28 11.214 0.387 0.219 1.981 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.237 0.226 0.232 29 11.183 0.354 0.233 1.981 1.973 1.976 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.238 0.224 0.222 30 11.206 0.393 0.210 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.234 0.226 0.227 37 11.208 0.406 0.202 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.229 0.231 0.222 39 11.200 0.383 0.217 1.982 1.976 1.974 1.980 1.976 0.004 0.006 0.006 0.005 0.006 0.224 0.233 0.227 41 11.203 0.392 0.209 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.230 0.232 0.224 43 11.189 0.365 0.226 1.982 1.976 1.974 1.981 1.975 0.004 0.006 0.006 0.005 0.006 0.224 0.233 0.228 45 11.198 0.390 0.209 1.982 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.229 0.230 0.222 47 11.238 0.447 0.184 1.984 1.975 1.976 1.982 1.975 0.004 0.006 0.007 0.005 0.006 0.226 0.232 0.228 49 11.178 0.341 0.237 1.980 1.975 1.977 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.225 50 11.175 0.339 0.237 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 51 11.171 0.333 0.240 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.228 0.224 52 11.173 0.337 0.238 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.228 0.225 53 11.172 0.331 0.242 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.224 54 11.174 0.344 0.234 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.233 0.227 0.223 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 11.156 0.312 0.251 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.228 0.229 65 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 67 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 0.226 0.226 0.229 69 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 71 11.154 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 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 1.981 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 11.211 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 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 95 11.210 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.717 1.841 -0.028 1.743 1.728 1.673 -0.101 -0.090 -0.075 0.007 0.005 0.004 0.005 0.005 8 6.780 1.884 -0.047 1.708 1.846 1.652 -0.084 -0.134 -0.077 0.007 0.006 0.007 0.007 0.006 9 6.732 1.837 -0.029 1.755 1.730 1.685 -0.102 -0.090 -0.080 0.007 0.005 0.004 0.005 0.005 10 6.774 1.889 -0.048 1.701 1.863 1.636 -0.084 -0.134 -0.079 0.008 0.005 0.006 0.006 0.005 11 6.780 1.884 -0.047 1.665 1.882 1.668 -0.080 -0.141 -0.080 0.007 0.006 0.006 0.006 0.005 12 6.782 1.887 -0.048 1.708 1.851 1.649 -0.084 -0.137 -0.077 0.007 0.006 0.007 0.007 0.006 14 6.809 1.875 -0.050 1.718 1.731 1.807 -0.091 -0.100 -0.114 0.008 0.006 0.006 0.008 0.006 16 6.810 1.871 -0.050 1.734 1.751 1.778 -0.098 -0.104 -0.107 0.008 0.006 0.005 0.008 0.007 18 6.804 1.874 -0.050 1.720 1.735 1.791 -0.091 -0.100 -0.112 0.008 0.006 0.005 0.008 0.007 20 6.773 1.878 -0.051 1.747 1.723 1.742 -0.100 -0.098 -0.101 0.007 0.006 0.006 0.008 0.007 22 6.819 1.873 -0.051 1.729 1.732 1.812 -0.095 -0.101 -0.116 0.008 0.007 0.006 0.009 0.006 24 6.801 1.871 -0.048 1.737 1.743 1.770 -0.097 -0.102 -0.106 0.008 0.006 0.005 0.008 0.007 31 6.804 1.862 -0.043 1.764 1.740 1.759 -0.103 -0.104 -0.104 0.007 0.006 0.006 0.008 0.005 32 6.784 1.864 -0.042 1.762 1.705 1.767 -0.102 -0.099 -0.103 0.007 0.005 0.006 0.008 0.005 33 6.792 1.862 -0.042 1.762 1.731 1.752 -0.101 -0.102 -0.102 0.007 0.006 0.006 0.007 0.005 34 6.827 1.862 -0.047 1.783 1.728 1.783 -0.112 -0.096 -0.110 0.009 0.007 0.006 0.008 0.006 35 6.805 1.863 -0.044 1.762 1.742 1.760 -0.102 -0.104 -0.105 0.007 0.006 0.006 0.008 0.006 36 6.796 1.866 -0.044 1.761 1.721 1.767 -0.103 -0.101 -0.103 0.007 0.006 0.006 0.008 0.005 38 6.810 1.861 -0.043 1.750 1.750 1.768 -0.099 -0.103 -0.108 0.008 0.006 0.006 0.008 0.006 40 6.812 1.860 -0.043 1.753 1.752 1.767 -0.100 -0.104 -0.106 0.008 0.006 0.006 0.008 0.006 42 6.819 1.860 -0.044 1.752 1.753 1.777 -0.100 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 44 6.817 1.859 -0.043 1.756 1.754 1.770 -0.101 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 46 6.819 1.860 -0.044 1.751 1.757 1.775 -0.100 -0.105 -0.109 0.008 0.006 0.006 0.008 0.006 48 6.807 1.861 -0.043 1.755 1.747 1.762 -0.101 -0.104 -0.105 0.007 0.006 0.006 0.008 0.006 55 6.833 1.858 -0.046 1.770 1.755 1.780 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.836 1.858 -0.046 1.772 1.753 1.783 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 57 6.834 1.858 -0.046 1.771 1.755 1.781 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.838 1.858 -0.046 1.774 1.755 1.784 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 59 6.835 1.858 -0.046 1.770 1.756 1.781 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.819 1.859 -0.044 1.762 1.743 1.778 -0.103 -0.106 -0.105 0.008 0.006 0.006 0.008 0.006 62 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 64 6.843 1.860 -0.048 1.767 1.779 1.774 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.843 1.860 -0.048 1.767 1.780 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 1.768 1.779 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 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.870 -0.051 1.762 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 -0.108 -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 -0.038 1.712 1.875 1.642 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 97 2.700 1.465 0.009 0.218 0.393 0.271 0.039 0.006 0.022 0.050 0.055 0.062 0.046 0.064 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 964 MB siesta: ============================== Begin CG move = 101 ============================== outcoor: Atomic coordinates (fractional): 1.00385246 0.65795531 0.37874254 1 1 Zn 0.50732819 0.66083876 0.37718727 1 2 Zn 1.01461461 0.32940136 0.38105736 1 3 Zn 0.48817533 0.32917869 0.37657491 1 4 Zn 1.00472855 0.99487387 0.37695562 1 5 Zn 0.50532028 0.99373894 0.38025623 1 6 Zn 0.69170981 0.63479112 0.39153861 2 7 O 0.18469433 0.66062213 0.38767211 2 8 O 0.68057859 0.34861827 0.38913277 2 9 O 0.19993855 0.32871511 0.38500139 2 10 O 0.68631402 0.99475065 0.39030517 2 11 O 0.18531115 0.99494103 0.38778496 2 12 O 0.23619860 0.15555139 0.35245836 1 13 Zn 0.43479910 0.15662212 0.35096356 2 14 O 0.73612327 0.82616921 0.35912054 1 15 Zn 0.92735311 0.82584836 0.35319114 2 16 O 0.23558505 0.82771718 0.35577654 1 17 Zn 0.43416642 0.82716981 0.35394182 2 18 O 0.73532492 0.49290373 0.34137045 1 19 Zn 0.92772062 0.49083939 0.35065968 2 20 O 0.23631177 0.50176424 0.35218831 1 21 Zn 0.43383954 0.50029465 0.34912516 2 22 O 0.73710121 0.16248256 0.35783697 1 23 Zn 0.93062118 0.16745729 0.35322310 2 24 O 0.49399685 0.16036985 0.28431717 1 25 Zn 0.98549661 0.82820197 0.28648233 1 26 Zn 0.48565663 0.82772656 0.28649076 1 27 Zn 0.98736956 0.49463243 0.28436628 1 28 Zn 0.48150809 0.49429986 0.28301022 1 29 Zn 0.98524019 0.16257112 0.28647091 1 30 Zn 0.17892462 0.16015965 0.28730064 2 31 O 0.68016630 0.82568521 0.29283234 2 32 O 0.18186966 0.82905917 0.28926881 2 33 O 0.67441545 0.49745922 0.28064651 2 34 O 0.18139724 0.49567082 0.28673007 2 35 O 0.68643114 0.16618309 0.29088907 2 36 O 0.23573034 0.99444541 0.25222315 1 37 Zn 0.43220132 0.99366059 0.25264923 2 38 O 0.73535823 0.67099111 0.25179268 1 39 Zn 0.92879633 0.66232139 0.25277397 2 40 O 0.23433295 0.66360757 0.25218521 1 41 Zn 0.42774521 0.66399342 0.25210589 2 42 O 0.73599492 0.32517389 0.25120897 1 43 Zn 0.92876576 0.32782319 0.25230880 2 44 O 0.23536626 0.32692805 0.25211360 1 45 Zn 0.42948479 0.32509182 0.25197333 2 46 O 0.73435184 0.99447829 0.25505874 1 47 Zn 0.92871558 0.99537066 0.25310261 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 0.76111020 0.48075210 0.42764641 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 0.8331 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 -92231.4444 -92231.4312 -92231.4396 0.0210 -3.5189 Dipole moment in unit cell = -0.0000 -0.0000 -2.0492 D Electric field for dipole correction = 0.000000 0.000000 0.000988 Ry/Bohr/e siesta: 2 -92231.7075 -92231.3828 -92231.3911 0.1305 -3.6437 Dipole moment in unit cell = 0.0000 0.0000 0.4233 D Electric field for dipole correction = -0.000000 -0.000000 -0.000204 Ry/Bohr/e siesta: 3 -92231.4360 -92231.4322 -92231.4409 0.0159 -3.5209 Dipole moment in unit cell = 0.0000 0.0000 0.4172 D Electric field for dipole correction = -0.000000 -0.000000 -0.000201 Ry/Bohr/e siesta: 4 -92231.4356 -92231.4322 -92231.4406 0.0156 -3.5218 Dipole moment in unit cell = 0.0000 0.0000 0.4786 D Electric field for dipole correction = -0.000000 -0.000000 -0.000231 Ry/Bohr/e siesta: 5 -92231.4337 -92231.4295 -92231.4379 0.0113 -3.5450 Dipole moment in unit cell = 0.0000 0.0000 0.4464 D Electric field for dipole correction = -0.000000 -0.000000 -0.000215 Ry/Bohr/e siesta: 6 -92231.4321 -92231.4293 -92231.4377 0.0061 -3.5367 Dipole moment in unit cell = 0.0000 0.0000 0.4736 D Electric field for dipole correction = -0.000000 -0.000000 -0.000228 Ry/Bohr/e siesta: 7 -92231.4323 -92231.4282 -92231.4365 0.0033 -3.5311 Dipole moment in unit cell = 0.0000 0.0000 0.5433 D Electric field for dipole correction = -0.000000 -0.000000 -0.000262 Ry/Bohr/e siesta: 8 -92231.4315 -92231.4290 -92231.4374 0.0023 -3.5343 Dipole moment in unit cell = 0.0000 0.0000 0.4993 D Electric field for dipole correction = -0.000000 -0.000000 -0.000241 Ry/Bohr/e siesta: 9 -92231.4314 -92231.4291 -92231.4375 0.0016 -3.5325 Dipole moment in unit cell = 0.0000 0.0000 0.5094 D Electric field for dipole correction = -0.000000 -0.000000 -0.000246 Ry/Bohr/e siesta: 10 -92231.4314 -92231.4298 -92231.4382 0.0009 -3.5324 Dipole moment in unit cell = 0.0000 0.0000 0.4980 D Electric field for dipole correction = -0.000000 -0.000000 -0.000240 Ry/Bohr/e siesta: 11 -92231.4314 -92231.4300 -92231.4384 0.0004 -3.5322 Dipole moment in unit cell = 0.0000 0.0000 0.4980 D Electric field for dipole correction = -0.000000 -0.000000 -0.000240 Ry/Bohr/e siesta: E_KS(eV) = -92231.4306 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 2.673665 -3.759065 -0.446918 ---------------------------------------- Max 1.380308 Res 0.355779 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.296631 constrained Stress-tensor-Voigt (kbar): -20.85 -29.85 -14.09 -0.14 -0.81 1.13 (Free)E + p*V (eV/cell) -92190.4594 Target enthalpy (eV/cell) -92231.4389 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 11.246 0.472 0.214 1.977 1.979 1.973 1.976 1.970 0.008 0.005 0.003 0.005 0.008 0.233 0.187 0.235 2 11.208 0.476 0.211 1.975 1.979 1.975 1.977 1.974 0.007 0.005 0.003 0.003 0.009 0.239 0.163 0.214 3 11.274 0.509 0.200 1.978 1.980 1.975 1.975 1.969 0.008 0.004 0.003 0.006 0.008 0.228 0.190 0.240 4 11.207 0.495 0.194 1.978 1.977 1.976 1.984 1.973 0.007 0.005 0.002 0.002 0.009 0.235 0.156 0.213 5 11.223 0.472 0.209 1.979 1.982 1.971 1.982 1.970 0.007 0.003 0.002 0.002 0.008 0.233 0.175 0.227 6 11.202 0.459 0.211 1.980 1.979 1.974 1.980 1.972 0.006 0.004 0.002 0.003 0.008 0.231 0.175 0.219 13 11.212 0.369 0.228 1.983 1.973 1.977 1.982 1.973 0.003 0.007 0.007 0.004 0.005 0.243 0.242 0.217 15 11.222 0.406 0.210 1.981 1.976 1.977 1.983 1.973 0.004 0.006 0.007 0.004 0.006 0.225 0.238 0.227 17 11.214 0.375 0.224 1.982 1.974 1.978 1.982 1.973 0.003 0.006 0.007 0.003 0.005 0.242 0.244 0.216 19 11.206 0.366 0.269 1.985 1.977 1.964 1.975 1.977 0.003 0.008 0.005 0.006 0.005 0.214 0.218 0.235 21 11.214 0.366 0.230 1.983 1.973 1.977 1.982 1.973 0.002 0.006 0.007 0.004 0.005 0.244 0.243 0.218 23 11.213 0.414 0.201 1.982 1.976 1.977 1.983 1.974 0.004 0.006 0.007 0.005 0.006 0.225 0.234 0.220 25 11.216 0.397 0.215 1.981 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.007 0.237 0.226 0.227 26 11.220 0.409 0.204 1.982 1.974 1.977 1.981 1.975 0.005 0.005 0.006 0.004 0.006 0.236 0.225 0.229 27 11.214 0.402 0.210 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.007 0.004 0.006 0.236 0.225 0.225 28 11.211 0.385 0.219 1.981 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.236 0.226 0.231 29 11.182 0.352 0.234 1.981 1.973 1.976 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.238 0.224 0.222 30 11.204 0.392 0.210 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.005 0.006 0.234 0.225 0.226 37 11.208 0.406 0.202 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.229 0.231 0.222 39 11.197 0.378 0.219 1.982 1.976 1.974 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.225 0.233 0.227 41 11.203 0.390 0.210 1.983 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.231 0.231 0.224 43 11.186 0.359 0.228 1.982 1.976 1.974 1.981 1.975 0.004 0.006 0.006 0.005 0.006 0.224 0.232 0.228 45 11.199 0.391 0.209 1.982 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.229 0.230 0.223 47 11.241 0.454 0.181 1.984 1.976 1.976 1.982 1.975 0.004 0.006 0.007 0.005 0.006 0.226 0.232 0.228 49 11.178 0.342 0.236 1.980 1.975 1.977 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.226 50 11.176 0.341 0.236 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.227 0.225 51 11.172 0.335 0.239 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.228 0.224 52 11.173 0.336 0.239 1.980 1.975 1.977 1.980 1.975 0.005 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 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.224 54 11.174 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 0.223 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 11.156 0.312 0.251 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.228 0.229 65 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 67 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 0.226 0.226 0.229 69 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 71 11.154 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 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 1.981 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 11.211 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 93 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 95 11.210 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.722 1.841 -0.029 1.747 1.730 1.675 -0.102 -0.090 -0.075 0.007 0.005 0.004 0.005 0.005 8 6.783 1.883 -0.047 1.709 1.849 1.653 -0.084 -0.135 -0.078 0.007 0.006 0.007 0.007 0.006 9 6.736 1.838 -0.030 1.756 1.732 1.687 -0.103 -0.090 -0.081 0.007 0.005 0.004 0.005 0.005 10 6.771 1.887 -0.047 1.701 1.861 1.638 -0.083 -0.134 -0.080 0.008 0.005 0.006 0.006 0.005 11 6.784 1.882 -0.047 1.666 1.883 1.670 -0.081 -0.141 -0.080 0.007 0.006 0.006 0.006 0.005 12 6.782 1.886 -0.048 1.708 1.854 1.649 -0.084 -0.137 -0.078 0.007 0.006 0.007 0.007 0.006 14 6.807 1.875 -0.050 1.715 1.731 1.806 -0.091 -0.100 -0.114 0.008 0.006 0.006 0.008 0.006 16 6.811 1.871 -0.050 1.735 1.751 1.779 -0.098 -0.104 -0.107 0.008 0.006 0.005 0.008 0.007 18 6.806 1.874 -0.050 1.720 1.736 1.793 -0.090 -0.101 -0.112 0.008 0.006 0.005 0.008 0.007 20 6.774 1.877 -0.050 1.747 1.720 1.745 -0.100 -0.098 -0.101 0.007 0.006 0.006 0.007 0.006 22 6.819 1.873 -0.051 1.728 1.732 1.813 -0.095 -0.100 -0.116 0.008 0.007 0.006 0.009 0.007 24 6.803 1.872 -0.048 1.739 1.741 1.772 -0.098 -0.102 -0.106 0.008 0.006 0.005 0.008 0.007 31 6.805 1.862 -0.044 1.765 1.740 1.759 -0.103 -0.104 -0.104 0.007 0.006 0.006 0.008 0.005 32 6.784 1.864 -0.042 1.764 1.706 1.765 -0.103 -0.099 -0.103 0.007 0.005 0.006 0.008 0.005 33 6.791 1.862 -0.041 1.762 1.729 1.752 -0.101 -0.102 -0.103 0.007 0.006 0.006 0.007 0.005 34 6.827 1.862 -0.047 1.781 1.730 1.784 -0.111 -0.097 -0.110 0.009 0.007 0.006 0.008 0.006 35 6.806 1.863 -0.044 1.762 1.743 1.760 -0.102 -0.104 -0.105 0.007 0.006 0.006 0.008 0.006 36 6.795 1.866 -0.044 1.760 1.721 1.766 -0.103 -0.101 -0.103 0.007 0.006 0.006 0.008 0.005 38 6.809 1.861 -0.043 1.749 1.750 1.768 -0.098 -0.103 -0.108 0.008 0.006 0.006 0.008 0.006 40 6.812 1.860 -0.043 1.752 1.754 1.767 -0.100 -0.105 -0.106 0.008 0.006 0.006 0.008 0.006 42 6.818 1.860 -0.044 1.752 1.753 1.776 -0.100 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.818 1.859 -0.043 1.757 1.755 1.770 -0.101 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 46 6.819 1.860 -0.044 1.751 1.756 1.775 -0.100 -0.105 -0.109 0.008 0.006 0.006 0.008 0.006 48 6.805 1.861 -0.042 1.754 1.747 1.761 -0.100 -0.103 -0.105 0.007 0.006 0.006 0.008 0.006 55 6.833 1.858 -0.046 1.770 1.755 1.780 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.836 1.858 -0.046 1.772 1.754 1.783 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 57 6.834 1.858 -0.046 1.771 1.755 1.781 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.839 1.858 -0.046 1.774 1.755 1.784 -0.107 -0.106 -0.109 0.008 0.007 0.007 0.008 0.006 59 6.835 1.858 -0.046 1.770 1.756 1.781 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.819 1.859 -0.044 1.763 1.742 1.778 -0.103 -0.105 -0.105 0.008 0.006 0.006 0.008 0.006 62 6.842 1.860 -0.048 1.767 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.843 1.860 -0.048 1.767 1.779 1.774 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.843 1.860 -0.048 1.767 1.780 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 1.768 1.779 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 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.870 -0.051 1.762 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 -0.051 1.764 1.721 1.815 -0.108 -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 -0.038 1.712 1.875 1.642 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 97 2.698 1.465 0.009 0.219 0.399 0.263 0.039 0.006 0.021 0.049 0.055 0.062 0.046 0.065 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 966 MB siesta: ============================== Begin CG move = 102 ============================== outcoor: Atomic coordinates (fractional): 1.00407209 0.65820495 0.37852296 1 1 Zn 0.50746638 0.66057507 0.37730338 1 2 Zn 1.01650458 0.32932257 0.38030941 1 3 Zn 0.48768029 0.32909890 0.37670674 1 4 Zn 1.00478576 0.99493445 0.37696819 1 5 Zn 0.50533102 0.99407298 0.38014313 1 6 Zn 0.69201445 0.63388178 0.39192046 2 7 O 0.18468229 0.66079370 0.38780073 2 8 O 0.67989238 0.34777157 0.38927424 2 9 O 0.20109624 0.32863401 0.38488066 2 10 O 0.68654373 0.99439733 0.39032802 2 11 O 0.18522360 0.99482379 0.38785138 2 12 O 0.23635509 0.15512580 0.35243763 1 13 Zn 0.43479381 0.15704890 0.35083917 2 14 O 0.73591405 0.82494033 0.35915971 1 15 Zn 0.92717588 0.82581671 0.35306735 2 16 O 0.23560148 0.82779530 0.35576465 1 17 Zn 0.43412501 0.82699880 0.35380989 2 18 O 0.73519039 0.49228571 0.34132991 1 19 Zn 0.92744042 0.49053261 0.35083164 2 20 O 0.23638488 0.50187502 0.35223548 1 21 Zn 0.43385672 0.49986455 0.34918148 2 22 O 0.73670336 0.16192073 0.35766768 1 23 Zn 0.93045935 0.16735881 0.35320249 2 24 O 0.49376427 0.16063335 0.28422445 1 25 Zn 0.98577809 0.82828339 0.28644281 1 26 Zn 0.48547141 0.82805419 0.28653296 1 27 Zn 0.98708634 0.49473150 0.28454616 1 28 Zn 0.48183604 0.49468116 0.28295400 1 29 Zn 0.98503933 0.16224521 0.28648306 1 30 Zn 0.17894595 0.16039588 0.28723588 2 31 O 0.68036276 0.82609997 0.29269653 2 32 O 0.18170848 0.82896587 0.28919100 2 33 O 0.67448391 0.49738155 0.28088021 2 34 O 0.18115579 0.49570279 0.28674868 2 35 O 0.68629869 0.16574087 0.29082079 2 36 O 0.23563453 0.99444255 0.25225069 1 37 Zn 0.43198404 0.99391519 0.25257764 2 38 O 0.73543508 0.67152291 0.25173550 1 39 Zn 0.92907588 0.66246984 0.25270963 2 40 O 0.23448283 0.66353100 0.25218620 1 41 Zn 0.42817180 0.66448533 0.25205487 2 42 O 0.73614733 0.32506621 0.25126256 1 43 Zn 0.92920845 0.32782468 0.25236524 2 44 O 0.23525996 0.32711836 0.25215391 1 45 Zn 0.42954230 0.32536623 0.25196471 2 46 O 0.73449368 0.99435414 0.25501302 1 47 Zn 0.92876008 0.99513591 0.25300833 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 0.76346716 0.47943000 0.42736943 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 0.3474 D Electric field for dipole correction = -0.000000 -0.000000 -0.000167 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.4444 -92231.4298 -92231.4382 0.0220 -3.5451 Dipole moment in unit cell = 0.0000 0.0000 1.2191 D Electric field for dipole correction = -0.000000 -0.000000 -0.000588 Ry/Bohr/e siesta: 2 -92231.4711 -92231.4312 -92231.4396 0.0379 -3.5284 Dipole moment in unit cell = 0.0000 0.0000 0.6084 D Electric field for dipole correction = -0.000000 -0.000000 -0.000293 Ry/Bohr/e siesta: 3 -92231.4418 -92231.4330 -92231.4412 0.0150 -3.5375 Dipole moment in unit cell = 0.0000 0.0000 0.5421 D Electric field for dipole correction = -0.000000 -0.000000 -0.000261 Ry/Bohr/e siesta: 4 -92231.4412 -92231.4340 -92231.4424 0.0129 -3.5339 Dipole moment in unit cell = 0.0000 0.0000 0.4798 D Electric field for dipole correction = -0.000000 -0.000000 -0.000231 Ry/Bohr/e siesta: 5 -92231.4419 -92231.4360 -92231.4444 0.0071 -3.5262 Dipole moment in unit cell = 0.0000 0.0000 0.5260 D Electric field for dipole correction = -0.000000 -0.000000 -0.000254 Ry/Bohr/e siesta: 6 -92231.4410 -92231.4382 -92231.4466 0.0020 -3.5366 Dipole moment in unit cell = 0.0000 0.0000 0.4976 D Electric field for dipole correction = -0.000000 -0.000000 -0.000240 Ry/Bohr/e siesta: 7 -92231.4410 -92231.4385 -92231.4469 0.0018 -3.5369 Dipole moment in unit cell = 0.0000 0.0000 0.4669 D Electric field for dipole correction = -0.000000 -0.000000 -0.000225 Ry/Bohr/e siesta: 8 -92231.4407 -92231.4396 -92231.4480 0.0010 -3.5353 Dipole moment in unit cell = 0.0000 0.0000 0.4697 D Electric field for dipole correction = -0.000000 -0.000000 -0.000226 Ry/Bohr/e siesta: 9 -92231.4406 -92231.4395 -92231.4479 0.0010 -3.5354 Dipole moment in unit cell = 0.0000 0.0000 0.4716 D Electric field for dipole correction = -0.000000 -0.000000 -0.000227 Ry/Bohr/e siesta: 10 -92231.4407 -92231.4401 -92231.4484 0.0002 -3.5357 Dipole moment in unit cell = 0.0000 0.0000 0.4728 D Electric field for dipole correction = -0.000000 -0.000000 -0.000228 Ry/Bohr/e siesta: E_KS(eV) = -92231.4401 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 2.511817 -3.843821 -0.371118 ---------------------------------------- Max 1.380260 Res 0.352541 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.192519 constrained Stress-tensor-Voigt (kbar): -20.85 -29.76 -14.19 -0.10 -0.76 1.16 (Free)E + p*V (eV/cell) -92190.4618 Target enthalpy (eV/cell) -92231.4485 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 11.246 0.472 0.215 1.977 1.979 1.973 1.976 1.970 0.008 0.005 0.003 0.005 0.008 0.234 0.188 0.235 2 11.211 0.480 0.210 1.975 1.979 1.975 1.977 1.974 0.007 0.005 0.003 0.003 0.009 0.239 0.162 0.214 3 11.273 0.505 0.203 1.977 1.980 1.974 1.975 1.969 0.008 0.004 0.003 0.006 0.008 0.228 0.190 0.240 4 11.203 0.491 0.195 1.978 1.977 1.976 1.984 1.973 0.007 0.005 0.002 0.002 0.009 0.234 0.156 0.213 5 11.223 0.472 0.209 1.979 1.982 1.972 1.982 1.970 0.007 0.003 0.002 0.002 0.008 0.233 0.175 0.226 6 11.205 0.462 0.210 1.980 1.979 1.974 1.980 1.972 0.006 0.004 0.002 0.003 0.008 0.231 0.174 0.220 13 11.213 0.367 0.229 1.983 1.973 1.977 1.982 1.973 0.002 0.007 0.007 0.003 0.005 0.243 0.243 0.218 15 11.225 0.409 0.208 1.981 1.976 1.977 1.983 1.973 0.004 0.006 0.007 0.004 0.006 0.226 0.238 0.227 17 11.215 0.376 0.224 1.982 1.974 1.978 1.982 1.973 0.003 0.006 0.007 0.004 0.005 0.242 0.244 0.216 19 11.207 0.366 0.270 1.985 1.977 1.963 1.974 1.977 0.003 0.008 0.005 0.006 0.005 0.215 0.218 0.234 21 11.215 0.364 0.231 1.983 1.973 1.977 1.982 1.973 0.002 0.006 0.007 0.004 0.005 0.244 0.243 0.219 23 11.213 0.414 0.201 1.982 1.976 1.977 1.983 1.974 0.004 0.006 0.007 0.005 0.006 0.225 0.234 0.219 25 11.215 0.396 0.215 1.981 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.007 0.237 0.225 0.227 26 11.219 0.406 0.206 1.982 1.974 1.977 1.981 1.975 0.005 0.005 0.006 0.004 0.006 0.236 0.225 0.230 27 11.214 0.402 0.210 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.007 0.004 0.006 0.236 0.225 0.225 28 11.212 0.386 0.219 1.981 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.237 0.226 0.232 29 11.182 0.353 0.234 1.981 1.973 1.976 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.238 0.224 0.222 30 11.205 0.393 0.210 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.005 0.006 0.234 0.226 0.227 37 11.208 0.406 0.202 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.229 0.231 0.222 39 11.199 0.381 0.218 1.982 1.976 1.974 1.980 1.976 0.004 0.006 0.006 0.005 0.006 0.225 0.233 0.227 41 11.203 0.391 0.210 1.983 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.230 0.232 0.224 43 11.188 0.363 0.227 1.982 1.976 1.974 1.981 1.975 0.004 0.006 0.006 0.005 0.006 0.224 0.233 0.228 45 11.198 0.391 0.209 1.982 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.229 0.230 0.223 47 11.239 0.450 0.182 1.984 1.975 1.976 1.982 1.975 0.004 0.006 0.007 0.005 0.006 0.226 0.232 0.228 49 11.178 0.342 0.236 1.980 1.975 1.977 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.225 50 11.175 0.340 0.237 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 51 11.172 0.334 0.240 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.228 0.224 52 11.173 0.336 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 53 11.172 0.331 0.242 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.224 54 11.174 0.345 0.234 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.233 0.227 0.223 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 11.156 0.312 0.251 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.228 0.229 65 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 67 11.148 0.305 0.254 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.226 0.226 0.229 69 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 71 11.154 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 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 1.981 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 11.211 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 93 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 95 11.210 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.720 1.841 -0.029 1.745 1.729 1.674 -0.101 -0.090 -0.075 0.007 0.005 0.004 0.005 0.005 8 6.781 1.884 -0.047 1.708 1.847 1.653 -0.084 -0.134 -0.077 0.007 0.006 0.007 0.007 0.006 9 6.734 1.837 -0.029 1.756 1.731 1.686 -0.102 -0.090 -0.081 0.007 0.005 0.004 0.005 0.005 10 6.773 1.888 -0.048 1.701 1.862 1.637 -0.083 -0.134 -0.079 0.008 0.005 0.006 0.006 0.005 11 6.782 1.883 -0.047 1.666 1.883 1.669 -0.081 -0.141 -0.080 0.007 0.006 0.006 0.006 0.005 12 6.782 1.887 -0.048 1.708 1.852 1.649 -0.084 -0.137 -0.077 0.007 0.006 0.007 0.007 0.006 14 6.808 1.875 -0.050 1.716 1.731 1.807 -0.091 -0.100 -0.114 0.008 0.006 0.006 0.008 0.006 16 6.811 1.871 -0.050 1.734 1.751 1.778 -0.098 -0.104 -0.107 0.008 0.006 0.005 0.008 0.007 18 6.805 1.874 -0.050 1.720 1.736 1.792 -0.090 -0.100 -0.112 0.008 0.006 0.005 0.008 0.007 20 6.773 1.877 -0.051 1.747 1.722 1.743 -0.100 -0.098 -0.101 0.007 0.006 0.006 0.008 0.007 22 6.819 1.873 -0.051 1.729 1.732 1.813 -0.095 -0.100 -0.116 0.008 0.007 0.006 0.009 0.006 24 6.802 1.871 -0.048 1.738 1.742 1.771 -0.098 -0.102 -0.106 0.008 0.006 0.005 0.008 0.007 31 6.804 1.862 -0.043 1.764 1.740 1.759 -0.103 -0.104 -0.104 0.007 0.006 0.006 0.008 0.005 32 6.784 1.864 -0.042 1.763 1.705 1.766 -0.102 -0.099 -0.103 0.007 0.005 0.006 0.008 0.005 33 6.791 1.862 -0.041 1.762 1.730 1.752 -0.101 -0.102 -0.102 0.007 0.006 0.006 0.007 0.005 34 6.827 1.862 -0.047 1.782 1.729 1.784 -0.111 -0.096 -0.110 0.009 0.007 0.006 0.008 0.006 35 6.806 1.863 -0.044 1.762 1.742 1.760 -0.102 -0.104 -0.105 0.007 0.006 0.006 0.008 0.006 36 6.795 1.866 -0.044 1.761 1.721 1.767 -0.103 -0.101 -0.103 0.007 0.006 0.006 0.008 0.005 38 6.810 1.861 -0.043 1.750 1.750 1.768 -0.098 -0.103 -0.108 0.008 0.006 0.006 0.008 0.006 40 6.812 1.860 -0.043 1.752 1.753 1.767 -0.100 -0.105 -0.106 0.008 0.006 0.006 0.008 0.006 42 6.819 1.860 -0.044 1.752 1.753 1.776 -0.100 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.817 1.859 -0.043 1.756 1.754 1.770 -0.101 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 46 6.819 1.860 -0.044 1.751 1.757 1.775 -0.100 -0.105 -0.109 0.008 0.006 0.006 0.008 0.006 48 6.806 1.861 -0.042 1.754 1.747 1.762 -0.100 -0.103 -0.105 0.007 0.006 0.006 0.008 0.006 55 6.833 1.858 -0.046 1.770 1.755 1.780 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.836 1.858 -0.046 1.772 1.754 1.783 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 57 6.834 1.858 -0.046 1.771 1.755 1.781 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.839 1.858 -0.046 1.774 1.755 1.784 -0.107 -0.106 -0.109 0.008 0.007 0.007 0.008 0.006 59 6.835 1.858 -0.046 1.770 1.756 1.781 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.819 1.859 -0.044 1.762 1.742 1.778 -0.103 -0.106 -0.105 0.008 0.006 0.006 0.008 0.006 62 6.842 1.860 -0.048 1.767 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.843 1.860 -0.048 1.767 1.779 1.774 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.843 1.860 -0.048 1.767 1.780 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 1.768 1.779 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 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.870 -0.051 1.762 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 -0.051 1.764 1.721 1.815 -0.108 -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 -0.038 1.712 1.875 1.642 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 97 2.699 1.465 0.009 0.218 0.395 0.267 0.039 0.006 0.022 0.050 0.055 0.062 0.046 0.065 mulliken: Qtot = 867.000 cgvc: Finished line minimization 37. Mean atomic displacement = 0.0212 * Maximum dynamic memory allocated = 967 MB siesta: ============================== Begin CG move = 103 ============================== outcoor: Atomic coordinates (fractional): 1.00394338 0.65788152 0.37922428 1 1 Zn 0.50662852 0.66107148 0.37719976 1 2 Zn 1.01252163 0.33003242 0.38142272 1 3 Zn 0.48850685 0.32886286 0.37690991 1 4 Zn 1.00506718 0.99531820 0.37679047 1 5 Zn 0.50467835 0.99483555 0.38022785 1 6 Zn 0.69232571 0.63440463 0.39134517 2 7 O 0.18498431 0.66043965 0.38772492 2 8 O 0.67972643 0.34868710 0.38917694 2 9 O 0.19775565 0.32901581 0.38492787 2 10 O 0.68645282 0.99529105 0.39071235 2 11 O 0.18533460 0.99531923 0.38778421 2 12 O 0.23574280 0.15673786 0.35261751 1 13 Zn 0.43456693 0.15672257 0.35096719 2 14 O 0.73609317 0.82815135 0.35901595 1 15 Zn 0.92756144 0.82592508 0.35314933 2 16 O 0.23572639 0.82786690 0.35572260 1 17 Zn 0.43329159 0.82739064 0.35377037 2 18 O 0.73618368 0.49438111 0.34138348 1 19 Zn 0.92736047 0.49107742 0.35051583 2 20 O 0.23507812 0.50069317 0.35243647 1 21 Zn 0.43346073 0.49967791 0.34907241 2 22 O 0.73659854 0.16288224 0.35804750 1 23 Zn 0.93070961 0.16694804 0.35343965 2 24 O 0.49370859 0.16057173 0.28445718 1 25 Zn 0.98578907 0.82836937 0.28662560 1 26 Zn 0.48502746 0.82777996 0.28654351 1 27 Zn 0.98735045 0.49437589 0.28410604 1 28 Zn 0.48089577 0.49499904 0.28284374 1 29 Zn 0.98519295 0.16234681 0.28641131 1 30 Zn 0.17919270 0.16060034 0.28719373 2 31 O 0.68022987 0.82637837 0.29264846 2 32 O 0.18156325 0.82905963 0.28910578 2 33 O 0.67503569 0.49725085 0.28101487 2 34 O 0.18165805 0.49533929 0.28666595 2 35 O 0.68620073 0.16572893 0.29099736 2 36 O 0.23523570 0.99414711 0.25235324 1 37 Zn 0.43258334 0.99394541 0.25273350 2 38 O 0.73547073 0.67173564 0.25158408 1 39 Zn 0.92874186 0.66281262 0.25262442 2 40 O 0.23401962 0.66364258 0.25224410 1 41 Zn 0.42827740 0.66414746 0.25207282 2 42 O 0.73606013 0.32525223 0.25136189 1 43 Zn 0.92903367 0.32778817 0.25216202 2 44 O 0.23442001 0.32706680 0.25219947 1 45 Zn 0.42973660 0.32451198 0.25198546 2 46 O 0.73492561 0.99435658 0.25492911 1 47 Zn 0.92828839 0.99495235 0.25310802 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 0.75927626 0.48230566 0.42761592 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 0.9678 D Electric field for dipole correction = -0.000000 -0.000000 -0.000466 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.4734 -92231.4307 -92231.4391 0.0258 -3.5225 Dipole moment in unit cell = -0.0000 -0.0000 -3.3134 D Electric field for dipole correction = 0.000000 0.000000 0.001597 Ry/Bohr/e siesta: 2 -92232.0209 -92231.3787 -92231.3870 0.1484 -3.7617 Dipole moment in unit cell = 0.0000 0.0000 0.4080 D Electric field for dipole correction = -0.000000 -0.000000 -0.000197 Ry/Bohr/e siesta: 3 -92231.4651 -92231.4356 -92231.4442 0.0220 -3.5163 Dipole moment in unit cell = 0.0000 0.0000 0.4399 D Electric field for dipole correction = -0.000000 -0.000000 -0.000212 Ry/Bohr/e siesta: 4 -92231.4647 -92231.4357 -92231.4440 0.0219 -3.5169 Dipole moment in unit cell = 0.0000 0.0000 0.3625 D Electric field for dipole correction = -0.000000 -0.000000 -0.000175 Ry/Bohr/e siesta: 5 -92231.4657 -92231.4480 -92231.4564 0.0143 -3.5461 Dipole moment in unit cell = 0.0000 0.0000 0.6408 D Electric field for dipole correction = -0.000000 -0.000000 -0.000309 Ry/Bohr/e siesta: 6 -92231.4655 -92231.4499 -92231.4583 0.0063 -3.5544 Dipole moment in unit cell = 0.0000 0.0000 0.6046 D Electric field for dipole correction = -0.000000 -0.000000 -0.000291 Ry/Bohr/e siesta: 7 -92231.4624 -92231.4538 -92231.4621 0.0035 -3.5398 Dipole moment in unit cell = 0.0000 0.0000 0.4931 D Electric field for dipole correction = -0.000000 -0.000000 -0.000238 Ry/Bohr/e siesta: 8 -92231.4618 -92231.4553 -92231.4637 0.0040 -3.5296 Dipole moment in unit cell = 0.0000 0.0000 0.5284 D Electric field for dipole correction = -0.000000 -0.000000 -0.000255 Ry/Bohr/e siesta: 9 -92231.4612 -92231.4578 -92231.4662 0.0018 -3.5294 Dipole moment in unit cell = 0.0000 0.0000 0.5307 D Electric field for dipole correction = -0.000000 -0.000000 -0.000256 Ry/Bohr/e siesta: 10 -92231.4612 -92231.4581 -92231.4664 0.0013 -3.5291 Dipole moment in unit cell = 0.0000 0.0000 0.5280 D Electric field for dipole correction = -0.000000 -0.000000 -0.000254 Ry/Bohr/e siesta: 11 -92231.4611 -92231.4594 -92231.4677 0.0004 -3.5292 Dipole moment in unit cell = 0.0000 0.0000 0.5288 D Electric field for dipole correction = -0.000000 -0.000000 -0.000255 Ry/Bohr/e siesta: E_KS(eV) = -92231.4595 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.248278 -4.303913 -0.401137 ---------------------------------------- Max 1.380413 Res 0.353088 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.303475 constrained Stress-tensor-Voigt (kbar): -20.43 -29.89 -14.19 0.08 -0.69 1.16 (Free)E + p*V (eV/cell) -92190.6701 Target enthalpy (eV/cell) -92231.4679 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 11.249 0.478 0.211 1.977 1.979 1.974 1.976 1.970 0.008 0.005 0.003 0.005 0.008 0.233 0.188 0.235 2 11.213 0.485 0.208 1.975 1.979 1.975 1.978 1.974 0.007 0.005 0.002 0.003 0.009 0.239 0.161 0.214 3 11.272 0.508 0.199 1.978 1.979 1.975 1.976 1.970 0.008 0.004 0.003 0.006 0.008 0.228 0.191 0.240 4 11.207 0.494 0.194 1.978 1.977 1.976 1.983 1.974 0.007 0.005 0.002 0.002 0.009 0.235 0.157 0.214 5 11.223 0.470 0.210 1.979 1.982 1.971 1.981 1.970 0.007 0.003 0.002 0.002 0.008 0.233 0.176 0.227 6 11.205 0.463 0.209 1.980 1.979 1.975 1.980 1.972 0.006 0.004 0.002 0.003 0.008 0.231 0.174 0.219 13 11.212 0.369 0.227 1.983 1.973 1.977 1.982 1.973 0.003 0.007 0.007 0.003 0.005 0.243 0.242 0.216 15 11.225 0.410 0.209 1.982 1.976 1.977 1.983 1.973 0.004 0.006 0.007 0.004 0.006 0.224 0.238 0.227 17 11.213 0.375 0.224 1.982 1.974 1.978 1.982 1.973 0.003 0.006 0.007 0.004 0.005 0.242 0.243 0.216 19 11.200 0.359 0.272 1.985 1.977 1.963 1.974 1.976 0.003 0.008 0.005 0.006 0.005 0.214 0.217 0.235 21 11.213 0.365 0.230 1.983 1.973 1.977 1.982 1.973 0.003 0.007 0.007 0.003 0.005 0.244 0.243 0.218 23 11.215 0.415 0.200 1.982 1.976 1.977 1.983 1.974 0.004 0.006 0.007 0.005 0.006 0.225 0.234 0.220 25 11.212 0.393 0.216 1.981 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.007 0.237 0.225 0.227 26 11.218 0.406 0.206 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.236 0.226 0.229 27 11.214 0.401 0.211 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.007 0.004 0.006 0.236 0.225 0.225 28 11.212 0.388 0.218 1.981 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.236 0.226 0.231 29 11.184 0.356 0.232 1.981 1.973 1.976 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.224 0.222 30 11.207 0.396 0.209 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.005 0.006 0.234 0.225 0.226 37 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 0.229 0.231 0.222 39 11.199 0.380 0.218 1.982 1.976 1.974 1.980 1.976 0.004 0.006 0.006 0.005 0.006 0.225 0.233 0.227 41 11.203 0.391 0.210 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.230 0.231 0.224 43 11.187 0.363 0.226 1.982 1.976 1.975 1.981 1.975 0.004 0.006 0.006 0.005 0.006 0.224 0.232 0.227 45 11.197 0.388 0.211 1.983 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.229 0.230 0.223 47 11.238 0.448 0.183 1.984 1.976 1.976 1.982 1.975 0.004 0.006 0.007 0.005 0.006 0.226 0.232 0.228 49 11.178 0.343 0.236 1.980 1.975 1.977 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.225 50 11.175 0.340 0.237 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.228 0.225 51 11.171 0.334 0.240 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.228 0.224 52 11.173 0.334 0.240 1.980 1.975 1.977 1.980 1.975 0.005 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 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.224 54 11.175 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 0.223 61 11.152 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.227 0.229 63 11.156 0.311 0.251 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.228 0.229 65 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 0.227 0.227 0.229 67 11.148 0.305 0.254 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.226 0.226 0.229 69 11.152 0.308 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 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 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 1.981 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 6.725 1.841 -0.030 1.751 1.729 1.676 -0.104 -0.090 -0.076 0.007 0.006 0.004 0.005 0.005 8 6.782 1.883 -0.047 1.708 1.849 1.652 -0.084 -0.134 -0.078 0.007 0.006 0.006 0.007 0.006 9 6.735 1.837 -0.029 1.755 1.736 1.684 -0.102 -0.091 -0.080 0.007 0.005 0.004 0.005 0.005 10 6.776 1.885 -0.047 1.701 1.862 1.644 -0.083 -0.134 -0.081 0.008 0.005 0.006 0.006 0.005 11 6.781 1.884 -0.047 1.665 1.881 1.670 -0.080 -0.141 -0.080 0.007 0.006 0.006 0.006 0.005 12 6.782 1.887 -0.048 1.707 1.853 1.650 -0.084 -0.137 -0.077 0.007 0.006 0.007 0.007 0.006 14 6.809 1.875 -0.050 1.716 1.730 1.807 -0.091 -0.100 -0.114 0.008 0.006 0.006 0.008 0.006 16 6.810 1.871 -0.049 1.735 1.750 1.778 -0.098 -0.104 -0.107 0.008 0.006 0.005 0.008 0.007 18 6.805 1.874 -0.050 1.721 1.736 1.791 -0.091 -0.100 -0.111 0.008 0.006 0.005 0.008 0.007 20 6.775 1.877 -0.050 1.749 1.720 1.746 -0.100 -0.099 -0.100 0.007 0.006 0.006 0.008 0.006 22 6.815 1.873 -0.051 1.727 1.729 1.812 -0.095 -0.099 -0.116 0.008 0.007 0.006 0.009 0.006 24 6.803 1.872 -0.048 1.737 1.740 1.774 -0.097 -0.102 -0.107 0.008 0.006 0.005 0.008 0.007 31 6.805 1.862 -0.044 1.763 1.741 1.759 -0.102 -0.104 -0.104 0.007 0.006 0.006 0.008 0.005 32 6.784 1.864 -0.041 1.764 1.704 1.766 -0.102 -0.098 -0.103 0.007 0.005 0.006 0.008 0.005 33 6.793 1.863 -0.042 1.761 1.732 1.753 -0.101 -0.102 -0.103 0.007 0.006 0.006 0.008 0.005 34 6.825 1.861 -0.046 1.780 1.728 1.784 -0.111 -0.096 -0.110 0.008 0.007 0.006 0.008 0.006 35 6.806 1.863 -0.044 1.760 1.744 1.761 -0.102 -0.104 -0.105 0.008 0.006 0.006 0.008 0.006 36 6.793 1.866 -0.043 1.761 1.719 1.766 -0.103 -0.101 -0.103 0.007 0.006 0.006 0.008 0.005 38 6.809 1.861 -0.043 1.749 1.749 1.769 -0.098 -0.103 -0.108 0.007 0.006 0.006 0.008 0.006 40 6.812 1.860 -0.043 1.753 1.754 1.767 -0.100 -0.105 -0.106 0.008 0.006 0.006 0.008 0.006 42 6.819 1.860 -0.044 1.751 1.753 1.778 -0.100 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 44 6.819 1.860 -0.044 1.756 1.755 1.771 -0.101 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 46 6.818 1.860 -0.044 1.750 1.755 1.776 -0.100 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 48 6.807 1.861 -0.043 1.755 1.748 1.761 -0.101 -0.104 -0.104 0.007 0.006 0.006 0.008 0.006 55 6.833 1.858 -0.046 1.770 1.754 1.779 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.837 1.858 -0.046 1.773 1.754 1.783 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 57 6.834 1.858 -0.046 1.771 1.755 1.781 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.838 1.858 -0.046 1.773 1.755 1.784 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 59 6.835 1.858 -0.046 1.770 1.756 1.781 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.819 1.859 -0.044 1.762 1.743 1.778 -0.103 -0.106 -0.105 0.008 0.006 0.006 0.008 0.006 62 6.843 1.860 -0.048 1.767 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.843 1.860 -0.048 1.767 1.779 1.774 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.843 1.860 -0.048 1.767 1.780 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 1.768 1.779 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 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.870 -0.051 1.763 1.720 1.812 -0.107 -0.100 -0.112 0.009 0.007 0.006 0.009 0.007 81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 82 6.834 1.870 -0.051 1.764 1.721 1.815 -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 1.816 -0.107 -0.101 -0.114 0.009 0.007 0.007 0.009 0.007 86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 97 2.696 1.455 0.009 0.220 0.401 0.264 0.040 0.007 0.021 0.049 0.055 0.063 0.046 0.067 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 968 MB siesta: ============================== Begin CG move = 104 ============================== outcoor: Atomic coordinates (fractional): 1.00396611 0.65793863 0.37910044 1 1 Zn 0.50677647 0.66098383 0.37721806 1 2 Zn 1.01322492 0.32990708 0.38122614 1 3 Zn 0.48836090 0.32890454 0.37687403 1 4 Zn 1.00501749 0.99525044 0.37682185 1 5 Zn 0.50479359 0.99470090 0.38021289 1 6 Zn 0.69227075 0.63431231 0.39144675 2 7 O 0.18493098 0.66050217 0.38773831 2 8 O 0.67975574 0.34852544 0.38919412 2 9 O 0.19834552 0.32894839 0.38491953 2 10 O 0.68646887 0.99513324 0.39064448 2 11 O 0.18531500 0.99523174 0.38779607 2 12 O 0.23585092 0.15645321 0.35258575 1 13 Zn 0.43460699 0.15678019 0.35094459 2 14 O 0.73606154 0.82758436 0.35904133 1 15 Zn 0.92749336 0.82590594 0.35313485 2 16 O 0.23570433 0.82785425 0.35573002 1 17 Zn 0.43343875 0.82732145 0.35377734 2 18 O 0.73600829 0.49401111 0.34137402 1 19 Zn 0.92737459 0.49098122 0.35057159 2 20 O 0.23530886 0.50090185 0.35240098 1 21 Zn 0.43353065 0.49971086 0.34909167 2 22 O 0.73661705 0.16271246 0.35798043 1 23 Zn 0.93066542 0.16702057 0.35339778 2 24 O 0.49371842 0.16058261 0.28441609 1 25 Zn 0.98578713 0.82835419 0.28659332 1 26 Zn 0.48510585 0.82782838 0.28654165 1 27 Zn 0.98730382 0.49443868 0.28418375 1 28 Zn 0.48106180 0.49494291 0.28286321 1 29 Zn 0.98516582 0.16232887 0.28642398 1 30 Zn 0.17914913 0.16056424 0.28720118 2 31 O 0.68025334 0.82632921 0.29265695 2 32 O 0.18158889 0.82904308 0.28912083 2 33 O 0.67493826 0.49727393 0.28099110 2 34 O 0.18156936 0.49540347 0.28668056 2 35 O 0.68621803 0.16573104 0.29096618 2 36 O 0.23530613 0.99419927 0.25233513 1 37 Zn 0.43247752 0.99394007 0.25270598 2 38 O 0.73546443 0.67169808 0.25161082 1 39 Zn 0.92880084 0.66275209 0.25263946 2 40 O 0.23410141 0.66362288 0.25223388 1 41 Zn 0.42825875 0.66420712 0.25206965 2 42 O 0.73607553 0.32521938 0.25134435 1 43 Zn 0.92906454 0.32779461 0.25219790 2 44 O 0.23456832 0.32707591 0.25219142 1 45 Zn 0.42970229 0.32466281 0.25198179 2 46 O 0.73484934 0.99435614 0.25494392 1 47 Zn 0.92837168 0.99498477 0.25309042 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 0.76001627 0.48179789 0.42757240 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 0.4541 D Electric field for dipole correction = -0.000000 -0.000000 -0.000219 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.4627 -92231.4640 -92231.4723 0.0033 -3.5330 Dipole moment in unit cell = 0.0000 0.0000 1.0616 D Electric field for dipole correction = -0.000000 -0.000000 -0.000512 Ry/Bohr/e siesta: 2 -92231.4732 -92231.4597 -92231.4681 0.0166 -3.5411 Dipole moment in unit cell = 0.0000 0.0000 0.5302 D Electric field for dipole correction = -0.000000 -0.000000 -0.000256 Ry/Bohr/e siesta: 3 -92231.4624 -92231.4636 -92231.4719 0.0028 -3.5332 Dipole moment in unit cell = 0.0000 0.0000 0.5258 D Electric field for dipole correction = -0.000000 -0.000000 -0.000253 Ry/Bohr/e siesta: 4 -92231.4623 -92231.4636 -92231.4720 0.0027 -3.5330 Dipole moment in unit cell = 0.0000 0.0000 0.5189 D Electric field for dipole correction = -0.000000 -0.000000 -0.000250 Ry/Bohr/e siesta: 5 -92231.4624 -92231.4629 -92231.4712 0.0018 -3.5280 Dipole moment in unit cell = 0.0000 0.0000 0.5242 D Electric field for dipole correction = -0.000000 -0.000000 -0.000253 Ry/Bohr/e siesta: 6 -92231.4623 -92231.4624 -92231.4707 0.0005 -3.5304 Dipole moment in unit cell = 0.0000 0.0000 0.5209 D Electric field for dipole correction = -0.000000 -0.000000 -0.000251 Ry/Bohr/e siesta: 7 -92231.4623 -92231.4623 -92231.4707 0.0005 -3.5306 Dipole moment in unit cell = 0.0000 0.0000 0.5187 D Electric field for dipole correction = -0.000000 -0.000000 -0.000250 Ry/Bohr/e siesta: 8 -92231.4625 -92231.4624 -92231.4708 0.0002 -3.5309 Dipole moment in unit cell = 0.0000 0.0000 0.5185 D Electric field for dipole correction = -0.000000 -0.000000 -0.000250 Ry/Bohr/e siesta: E_KS(eV) = -92231.4624 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.128520 -4.180192 -0.445201 ---------------------------------------- Max 1.380452 Res 0.352429 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.282007 constrained Stress-tensor-Voigt (kbar): -20.51 -29.87 -14.19 0.05 -0.70 1.16 (Free)E + p*V (eV/cell) -92190.6386 Target enthalpy (eV/cell) -92231.4708 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 11.248 0.477 0.212 1.977 1.979 1.974 1.976 1.970 0.008 0.005 0.003 0.005 0.008 0.233 0.188 0.235 2 11.213 0.484 0.208 1.975 1.979 1.975 1.978 1.974 0.007 0.005 0.003 0.003 0.009 0.239 0.161 0.214 3 11.272 0.507 0.200 1.978 1.980 1.975 1.976 1.969 0.008 0.004 0.003 0.006 0.008 0.228 0.191 0.240 4 11.206 0.494 0.195 1.978 1.977 1.976 1.983 1.973 0.007 0.005 0.002 0.002 0.009 0.235 0.156 0.214 5 11.223 0.471 0.210 1.979 1.982 1.971 1.981 1.970 0.007 0.003 0.002 0.002 0.008 0.233 0.176 0.227 6 11.205 0.463 0.209 1.980 1.979 1.974 1.980 1.972 0.006 0.004 0.002 0.003 0.008 0.231 0.174 0.219 13 11.212 0.369 0.228 1.983 1.973 1.977 1.982 1.973 0.003 0.007 0.007 0.003 0.005 0.243 0.242 0.216 15 11.225 0.410 0.209 1.982 1.976 1.977 1.983 1.973 0.004 0.006 0.007 0.004 0.006 0.225 0.238 0.227 17 11.214 0.376 0.224 1.982 1.974 1.978 1.982 1.973 0.003 0.006 0.007 0.004 0.005 0.242 0.243 0.216 19 11.202 0.361 0.272 1.985 1.977 1.963 1.974 1.976 0.003 0.008 0.005 0.006 0.005 0.214 0.217 0.235 21 11.214 0.365 0.230 1.983 1.973 1.977 1.982 1.973 0.003 0.007 0.007 0.003 0.005 0.244 0.243 0.219 23 11.215 0.415 0.200 1.982 1.976 1.977 1.983 1.974 0.004 0.006 0.007 0.005 0.006 0.225 0.234 0.220 25 11.212 0.394 0.216 1.981 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.007 0.237 0.225 0.227 26 11.218 0.406 0.206 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.236 0.226 0.229 27 11.214 0.401 0.211 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.007 0.004 0.006 0.236 0.225 0.225 28 11.212 0.387 0.218 1.981 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.236 0.226 0.231 29 11.184 0.356 0.232 1.981 1.973 1.976 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.224 0.222 30 11.206 0.396 0.209 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.005 0.006 0.234 0.225 0.226 37 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 0.229 0.231 0.222 39 11.199 0.380 0.218 1.982 1.976 1.974 1.980 1.976 0.004 0.006 0.006 0.005 0.006 0.225 0.233 0.227 41 11.203 0.391 0.210 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.230 0.231 0.224 43 11.188 0.363 0.226 1.982 1.976 1.974 1.981 1.975 0.004 0.006 0.006 0.005 0.006 0.224 0.232 0.227 45 11.197 0.389 0.211 1.983 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.229 0.230 0.223 47 11.238 0.449 0.183 1.984 1.976 1.976 1.982 1.975 0.004 0.006 0.007 0.005 0.006 0.226 0.232 0.228 49 11.178 0.342 0.236 1.980 1.975 1.977 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.225 50 11.175 0.340 0.237 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.228 0.225 51 11.172 0.334 0.240 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.228 0.224 52 11.173 0.335 0.239 1.980 1.975 1.977 1.980 1.975 0.005 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 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.224 54 11.175 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 0.223 61 11.152 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.227 0.229 63 11.156 0.311 0.251 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.228 0.229 65 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 0.227 0.227 0.229 67 11.148 0.305 0.254 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.226 0.226 0.229 69 11.152 0.308 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 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 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 1.981 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 6.724 1.841 -0.029 1.750 1.729 1.676 -0.103 -0.090 -0.076 0.007 0.005 0.004 0.005 0.005 8 6.782 1.883 -0.047 1.708 1.849 1.652 -0.084 -0.134 -0.078 0.007 0.006 0.006 0.007 0.006 9 6.735 1.837 -0.029 1.756 1.735 1.684 -0.102 -0.091 -0.080 0.007 0.005 0.004 0.005 0.005 10 6.775 1.885 -0.047 1.701 1.862 1.642 -0.083 -0.134 -0.081 0.008 0.005 0.006 0.006 0.005 11 6.781 1.884 -0.047 1.665 1.881 1.670 -0.080 -0.141 -0.080 0.007 0.006 0.006 0.006 0.005 12 6.782 1.887 -0.048 1.707 1.853 1.650 -0.084 -0.137 -0.077 0.007 0.006 0.007 0.007 0.006 14 6.809 1.875 -0.050 1.716 1.731 1.807 -0.091 -0.100 -0.114 0.008 0.006 0.006 0.008 0.006 16 6.810 1.871 -0.049 1.735 1.750 1.778 -0.098 -0.104 -0.107 0.008 0.006 0.005 0.008 0.007 18 6.805 1.874 -0.050 1.721 1.736 1.791 -0.091 -0.100 -0.111 0.008 0.006 0.005 0.008 0.007 20 6.775 1.877 -0.050 1.748 1.721 1.745 -0.100 -0.099 -0.100 0.007 0.006 0.006 0.008 0.006 22 6.816 1.873 -0.051 1.727 1.729 1.812 -0.095 -0.100 -0.116 0.008 0.007 0.006 0.009 0.006 24 6.803 1.872 -0.048 1.737 1.741 1.774 -0.097 -0.102 -0.107 0.008 0.006 0.005 0.008 0.007 31 6.805 1.862 -0.044 1.763 1.741 1.759 -0.102 -0.104 -0.104 0.007 0.006 0.006 0.008 0.005 32 6.784 1.864 -0.041 1.764 1.704 1.766 -0.102 -0.098 -0.103 0.007 0.005 0.006 0.008 0.005 33 6.793 1.863 -0.042 1.761 1.732 1.753 -0.101 -0.102 -0.103 0.007 0.006 0.006 0.007 0.005 34 6.826 1.861 -0.046 1.780 1.728 1.784 -0.111 -0.096 -0.110 0.008 0.007 0.006 0.008 0.006 35 6.806 1.863 -0.044 1.761 1.743 1.761 -0.102 -0.104 -0.105 0.008 0.006 0.006 0.008 0.006 36 6.794 1.866 -0.043 1.761 1.719 1.766 -0.103 -0.101 -0.103 0.007 0.006 0.006 0.008 0.005 38 6.809 1.861 -0.043 1.749 1.749 1.769 -0.098 -0.103 -0.108 0.007 0.006 0.006 0.008 0.006 40 6.812 1.860 -0.043 1.753 1.753 1.767 -0.100 -0.105 -0.106 0.008 0.006 0.006 0.008 0.006 42 6.819 1.860 -0.044 1.752 1.753 1.778 -0.100 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 44 6.819 1.860 -0.044 1.757 1.755 1.771 -0.101 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 46 6.818 1.860 -0.044 1.750 1.755 1.776 -0.100 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 48 6.807 1.861 -0.043 1.755 1.748 1.761 -0.101 -0.104 -0.104 0.007 0.006 0.006 0.008 0.006 55 6.833 1.858 -0.046 1.770 1.754 1.779 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.836 1.858 -0.046 1.773 1.754 1.783 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 57 6.834 1.858 -0.046 1.771 1.755 1.781 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.838 1.858 -0.046 1.773 1.755 1.784 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 59 6.835 1.858 -0.046 1.770 1.756 1.781 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.819 1.859 -0.044 1.762 1.743 1.778 -0.103 -0.106 -0.105 0.008 0.006 0.006 0.008 0.006 62 6.842 1.860 -0.048 1.767 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.843 1.860 -0.048 1.767 1.779 1.774 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.843 1.860 -0.048 1.767 1.780 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 1.768 1.779 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 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.870 -0.051 1.763 1.720 1.812 -0.107 -0.100 -0.112 0.009 0.007 0.006 0.009 0.007 81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.108 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 84 6.837 1.870 -0.052 1.765 1.722 1.816 -0.107 -0.101 -0.114 0.009 0.007 0.007 0.009 0.007 86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 97 2.697 1.457 0.009 0.220 0.400 0.264 0.040 0.007 0.021 0.049 0.055 0.063 0.046 0.066 mulliken: Qtot = 867.000 cgvc: Finished line minimization 38. Mean atomic displacement = 0.0175 * Maximum dynamic memory allocated = 970 MB siesta: ============================== Begin CG move = 105 ============================== outcoor: Atomic coordinates (fractional): 1.00390468 0.65792150 0.38006677 1 1 Zn 0.50599824 0.66062422 0.37718827 1 2 Zn 1.01293475 0.33065909 0.38135765 1 3 Zn 0.48874511 0.32890953 0.37700447 1 4 Zn 1.00557202 0.99530601 0.37678398 1 5 Zn 0.50485070 0.99505468 0.38020725 1 6 Zn 0.69229486 0.63491692 0.39128060 2 7 O 0.18517143 0.66062902 0.38784219 2 8 O 0.67875039 0.34867254 0.38935114 2 9 O 0.19441211 0.32913853 0.38497461 2 10 O 0.68593523 0.99634385 0.39127258 2 11 O 0.18560023 0.99560228 0.38773734 2 12 O 0.23548535 0.15868669 0.35267418 1 13 Zn 0.43391513 0.15794684 0.35100903 2 14 O 0.73608292 0.82927282 0.35888291 1 15 Zn 0.92776596 0.82564432 0.35316298 2 16 O 0.23532487 0.82815993 0.35575374 1 17 Zn 0.43279641 0.82794486 0.35358348 2 18 O 0.73629534 0.49519939 0.34110714 1 19 Zn 0.92756363 0.49165785 0.35031882 2 20 O 0.23483131 0.49909635 0.35250949 1 21 Zn 0.43286927 0.49850621 0.34920236 2 22 O 0.73617514 0.16283800 0.35841264 1 23 Zn 0.93028175 0.16677970 0.35358157 2 24 O 0.49350145 0.16081533 0.28469313 1 25 Zn 0.98597005 0.82827969 0.28664393 1 26 Zn 0.48493688 0.82811218 0.28662276 1 27 Zn 0.98735336 0.49467147 0.28365034 1 28 Zn 0.48034434 0.49480887 0.28279563 1 29 Zn 0.98487599 0.16204401 0.28647877 1 30 Zn 0.17932203 0.16089844 0.28712398 2 31 O 0.68025203 0.82725811 0.29241652 2 32 O 0.18116000 0.82890281 0.28896010 2 33 O 0.67502746 0.49734327 0.28143317 2 34 O 0.18171891 0.49526807 0.28663735 2 35 O 0.68611395 0.16503271 0.29115988 2 36 O 0.23553855 0.99424346 0.25241771 1 37 Zn 0.43253772 0.99420777 0.25274803 2 38 O 0.73536869 0.67239613 0.25157694 1 39 Zn 0.92902922 0.66340187 0.25246917 2 40 O 0.23437673 0.66356665 0.25224790 1 41 Zn 0.42860578 0.66486482 0.25191717 2 42 O 0.73590615 0.32515242 0.25151693 1 43 Zn 0.92951929 0.32740667 0.25205173 2 44 O 0.23472382 0.32716755 0.25216565 1 45 Zn 0.42971441 0.32430845 0.25198352 2 46 O 0.73469628 0.99447725 0.25487988 1 47 Zn 0.92827194 0.99457498 0.25308220 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 0.75726948 0.48399409 0.42760082 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 0.7037 D Electric field for dipole correction = -0.000000 -0.000000 -0.000339 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.4891 -92231.4681 -92231.4764 0.0261 -3.5324 Dipole moment in unit cell = -0.0000 -0.0000 -1.2933 D Electric field for dipole correction = 0.000000 0.000000 0.000623 Ry/Bohr/e siesta: 2 -92231.6371 -92231.4580 -92231.4663 0.0623 -3.5710 Dipole moment in unit cell = 0.0000 0.0000 0.4224 D Electric field for dipole correction = -0.000000 -0.000000 -0.000204 Ry/Bohr/e siesta: 3 -92231.4848 -92231.4707 -92231.4794 0.0211 -3.5253 Dipole moment in unit cell = 0.0000 0.0000 0.4109 D Electric field for dipole correction = -0.000000 -0.000000 -0.000198 Ry/Bohr/e siesta: 4 -92231.4844 -92231.4712 -92231.4795 0.0202 -3.5254 Dipole moment in unit cell = 0.0000 0.0000 0.5660 D Electric field for dipole correction = -0.000000 -0.000000 -0.000273 Ry/Bohr/e siesta: 5 -92231.4831 -92231.4757 -92231.4841 0.0063 -3.5342 Dipole moment in unit cell = 0.0000 0.0000 0.4583 D Electric field for dipole correction = -0.000000 -0.000000 -0.000221 Ry/Bohr/e siesta: 6 -92231.4827 -92231.4765 -92231.4849 0.0053 -3.5293 Dipole moment in unit cell = 0.0000 0.0000 0.5220 D Electric field for dipole correction = -0.000000 -0.000000 -0.000252 Ry/Bohr/e siesta: 7 -92231.4818 -92231.4784 -92231.4868 0.0037 -3.5267 Dipole moment in unit cell = 0.0000 0.0000 0.5722 D Electric field for dipole correction = -0.000000 -0.000000 -0.000276 Ry/Bohr/e siesta: 8 -92231.4817 -92231.4787 -92231.4870 0.0033 -3.5287 Dipole moment in unit cell = 0.0000 0.0000 0.5309 D Electric field for dipole correction = -0.000000 -0.000000 -0.000256 Ry/Bohr/e siesta: 9 -92231.4815 -92231.4799 -92231.4882 0.0009 -3.5301 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: 10 -92231.4815 -92231.4801 -92231.4884 0.0008 -3.5300 Dipole moment in unit cell = 0.0000 0.0000 0.5286 D Electric field for dipole correction = -0.000000 -0.000000 -0.000255 Ry/Bohr/e siesta: 11 -92231.4814 -92231.4805 -92231.4889 0.0005 -3.5291 Dipole moment in unit cell = 0.0000 0.0000 0.5276 D Electric field for dipole correction = -0.000000 -0.000000 -0.000254 Ry/Bohr/e siesta: E_KS(eV) = -92231.4808 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.314145 -4.629556 -0.522898 ---------------------------------------- Max 1.381786 Res 0.352369 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.280204 constrained Stress-tensor-Voigt (kbar): -20.96 -29.59 -14.14 0.08 -0.65 1.06 (Free)E + p*V (eV/cell) -92190.5725 Target enthalpy (eV/cell) -92231.4891 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 11.253 0.484 0.208 1.978 1.979 1.974 1.976 1.970 0.008 0.005 0.003 0.005 0.008 0.233 0.188 0.235 2 11.218 0.493 0.205 1.975 1.979 1.975 1.978 1.974 0.007 0.005 0.002 0.003 0.009 0.238 0.160 0.214 3 11.264 0.495 0.204 1.978 1.980 1.974 1.976 1.968 0.008 0.004 0.003 0.006 0.008 0.229 0.192 0.239 4 11.203 0.486 0.199 1.978 1.977 1.976 1.983 1.973 0.007 0.005 0.002 0.002 0.009 0.235 0.158 0.214 5 11.225 0.472 0.210 1.979 1.982 1.971 1.981 1.970 0.007 0.003 0.002 0.002 0.008 0.233 0.177 0.227 6 11.207 0.466 0.209 1.980 1.980 1.975 1.980 1.972 0.006 0.004 0.002 0.003 0.008 0.231 0.174 0.219 13 11.210 0.368 0.227 1.983 1.973 1.977 1.982 1.973 0.003 0.006 0.007 0.003 0.005 0.242 0.243 0.216 15 11.228 0.416 0.206 1.982 1.976 1.977 1.983 1.973 0.004 0.006 0.007 0.005 0.006 0.224 0.237 0.227 17 11.213 0.376 0.223 1.982 1.974 1.978 1.982 1.973 0.003 0.006 0.007 0.003 0.005 0.242 0.243 0.215 19 11.199 0.360 0.272 1.985 1.977 1.963 1.974 1.976 0.003 0.008 0.005 0.006 0.005 0.213 0.216 0.236 21 11.212 0.366 0.229 1.983 1.973 1.977 1.982 1.973 0.003 0.006 0.007 0.003 0.005 0.243 0.243 0.218 23 11.216 0.415 0.201 1.982 1.976 1.977 1.983 1.974 0.004 0.006 0.007 0.005 0.006 0.225 0.234 0.221 25 11.212 0.393 0.216 1.981 1.975 1.977 1.979 1.975 0.005 0.005 0.006 0.004 0.007 0.237 0.225 0.227 26 11.215 0.402 0.207 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.005 0.006 0.235 0.226 0.229 27 11.213 0.400 0.211 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.007 0.004 0.006 0.236 0.225 0.225 28 11.212 0.389 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 0.231 29 11.187 0.362 0.229 1.981 1.973 1.976 1.981 1.975 0.004 0.006 0.006 0.004 0.006 0.238 0.224 0.221 30 11.208 0.399 0.207 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.005 0.006 0.234 0.226 0.226 37 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 0.229 0.231 0.222 39 11.200 0.383 0.217 1.982 1.976 1.974 1.980 1.976 0.004 0.006 0.006 0.005 0.006 0.224 0.233 0.227 41 11.203 0.391 0.210 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.231 0.232 0.224 43 11.191 0.370 0.223 1.982 1.976 1.975 1.981 1.975 0.004 0.006 0.006 0.005 0.006 0.224 0.232 0.227 45 11.197 0.386 0.212 1.982 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.229 0.230 0.223 47 11.235 0.444 0.185 1.984 1.975 1.976 1.982 1.975 0.004 0.006 0.007 0.005 0.006 0.226 0.232 0.228 49 11.178 0.343 0.236 1.980 1.975 1.977 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.225 50 11.174 0.338 0.238 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.228 0.225 51 11.170 0.332 0.241 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.228 0.224 52 11.172 0.333 0.240 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.228 0.225 53 11.172 0.332 0.242 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.224 54 11.174 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 0.223 61 11.152 0.308 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 11.156 0.311 0.251 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.227 0.228 0.230 65 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 67 11.148 0.305 0.254 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.226 0.226 0.229 69 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 71 11.154 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 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 1.981 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 6.726 1.841 -0.030 1.753 1.730 1.675 -0.104 -0.090 -0.076 0.007 0.006 0.004 0.005 0.005 8 6.780 1.883 -0.046 1.708 1.850 1.651 -0.084 -0.135 -0.078 0.007 0.006 0.006 0.006 0.006 9 6.733 1.836 -0.029 1.754 1.737 1.681 -0.102 -0.091 -0.079 0.007 0.005 0.004 0.005 0.005 10 6.786 1.882 -0.047 1.706 1.862 1.651 -0.085 -0.135 -0.080 0.008 0.006 0.006 0.006 0.006 11 6.780 1.886 -0.048 1.667 1.876 1.668 -0.080 -0.140 -0.079 0.007 0.006 0.006 0.006 0.005 12 6.782 1.887 -0.048 1.706 1.854 1.649 -0.084 -0.137 -0.077 0.007 0.006 0.006 0.007 0.006 14 6.809 1.875 -0.050 1.718 1.731 1.806 -0.091 -0.100 -0.114 0.008 0.006 0.006 0.008 0.006 16 6.808 1.871 -0.049 1.737 1.748 1.776 -0.098 -0.103 -0.106 0.008 0.006 0.005 0.008 0.007 18 6.803 1.874 -0.050 1.720 1.735 1.791 -0.091 -0.100 -0.111 0.008 0.006 0.005 0.008 0.007 20 6.772 1.876 -0.049 1.749 1.718 1.744 -0.100 -0.099 -0.100 0.007 0.006 0.006 0.007 0.006 22 6.815 1.873 -0.051 1.727 1.729 1.812 -0.094 -0.100 -0.115 0.008 0.007 0.006 0.009 0.006 24 6.801 1.872 -0.048 1.736 1.740 1.773 -0.097 -0.102 -0.106 0.008 0.006 0.005 0.008 0.007 31 6.804 1.862 -0.043 1.763 1.741 1.759 -0.102 -0.104 -0.104 0.007 0.006 0.006 0.008 0.005 32 6.785 1.864 -0.042 1.764 1.704 1.768 -0.102 -0.099 -0.104 0.007 0.005 0.006 0.008 0.005 33 6.794 1.863 -0.042 1.761 1.733 1.753 -0.101 -0.103 -0.103 0.007 0.006 0.006 0.008 0.005 34 6.826 1.861 -0.046 1.780 1.727 1.784 -0.111 -0.095 -0.111 0.008 0.007 0.007 0.008 0.006 35 6.806 1.863 -0.044 1.761 1.743 1.762 -0.102 -0.104 -0.106 0.007 0.006 0.006 0.008 0.006 36 6.792 1.866 -0.043 1.761 1.718 1.765 -0.103 -0.101 -0.102 0.007 0.006 0.006 0.008 0.005 38 6.809 1.861 -0.043 1.750 1.748 1.769 -0.098 -0.103 -0.108 0.007 0.006 0.006 0.008 0.006 40 6.814 1.860 -0.043 1.753 1.755 1.767 -0.100 -0.105 -0.106 0.008 0.006 0.006 0.008 0.006 42 6.819 1.860 -0.044 1.751 1.753 1.778 -0.100 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 44 6.819 1.860 -0.044 1.756 1.755 1.771 -0.101 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 46 6.818 1.860 -0.044 1.750 1.756 1.776 -0.100 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 48 6.807 1.861 -0.043 1.755 1.747 1.762 -0.101 -0.104 -0.104 0.007 0.006 0.006 0.008 0.006 55 6.833 1.858 -0.045 1.770 1.755 1.779 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.837 1.858 -0.046 1.773 1.753 1.784 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 57 6.834 1.858 -0.046 1.770 1.755 1.781 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.837 1.858 -0.046 1.773 1.754 1.784 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 59 6.835 1.858 -0.046 1.770 1.756 1.781 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.819 1.859 -0.044 1.762 1.743 1.779 -0.103 -0.106 -0.106 0.008 0.006 0.006 0.008 0.006 62 6.843 1.860 -0.048 1.767 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.843 1.860 -0.048 1.767 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.843 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 72 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.870 -0.051 1.763 1.720 1.813 -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 -0.108 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 84 6.837 1.870 -0.052 1.765 1.722 1.816 -0.107 -0.101 -0.114 0.009 0.007 0.007 0.009 0.007 86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 97 2.694 1.449 0.009 0.221 0.405 0.263 0.040 0.006 0.020 0.049 0.055 0.064 0.046 0.068 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 970 MB siesta: ============================== Begin CG move = 106 ============================== outcoor: Atomic coordinates (fractional): 1.00391874 0.65792542 0.37984562 1 1 Zn 0.50617635 0.66070652 0.37719509 1 2 Zn 1.01300116 0.33048699 0.38132755 1 3 Zn 0.48865718 0.32890839 0.37697462 1 4 Zn 1.00544511 0.99529329 0.37679265 1 5 Zn 0.50483763 0.99497372 0.38020854 1 6 Zn 0.69228934 0.63477855 0.39131863 2 7 O 0.18511640 0.66059999 0.38781841 2 8 O 0.67898048 0.34863887 0.38931520 2 9 O 0.19531231 0.32909501 0.38496201 2 10 O 0.68605736 0.99606679 0.39112883 2 11 O 0.18553495 0.99551748 0.38775078 2 12 O 0.23556902 0.15817553 0.35265395 1 13 Zn 0.43407347 0.15767984 0.35099428 2 14 O 0.73607803 0.82888640 0.35891917 1 15 Zn 0.92770357 0.82570419 0.35315654 2 16 O 0.23541171 0.82808997 0.35574831 1 17 Zn 0.43294342 0.82780219 0.35362785 2 18 O 0.73622964 0.49492744 0.34116822 1 19 Zn 0.92752037 0.49150300 0.35037667 2 20 O 0.23494060 0.49950956 0.35248465 1 21 Zn 0.43302063 0.49878191 0.34917703 2 22 O 0.73627628 0.16280927 0.35831372 1 23 Zn 0.93036956 0.16683483 0.35353951 2 24 O 0.49355111 0.16076207 0.28462973 1 25 Zn 0.98592819 0.82829674 0.28663235 1 26 Zn 0.48497555 0.82804723 0.28660419 1 27 Zn 0.98734202 0.49461819 0.28377242 1 28 Zn 0.48050854 0.49483955 0.28281110 1 29 Zn 0.98494232 0.16210920 0.28646623 1 30 Zn 0.17928246 0.16082195 0.28714165 2 31 O 0.68025233 0.82704552 0.29247154 2 32 O 0.18125816 0.82893491 0.28899689 2 33 O 0.67500705 0.49732740 0.28133199 2 34 O 0.18168469 0.49529906 0.28664724 2 35 O 0.68613777 0.16519253 0.29111555 2 36 O 0.23548535 0.99423335 0.25239881 1 37 Zn 0.43252394 0.99414650 0.25273840 2 38 O 0.73539060 0.67223637 0.25158469 1 39 Zn 0.92897696 0.66325316 0.25250814 2 40 O 0.23431372 0.66357952 0.25224469 1 41 Zn 0.42852636 0.66471430 0.25195207 2 42 O 0.73594491 0.32516775 0.25147743 1 43 Zn 0.92941521 0.32749546 0.25208518 2 44 O 0.23468824 0.32714658 0.25217155 1 45 Zn 0.42971163 0.32438955 0.25198312 2 46 O 0.73473131 0.99444953 0.25489454 1 47 Zn 0.92829477 0.99466876 0.25308408 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 0.75789811 0.48349147 0.42759432 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 0.4951 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 -92231.4832 -92231.4832 -92231.4915 0.0167 -3.5292 Dipole moment in unit cell = 0.0000 0.0000 0.8561 D Electric field for dipole correction = -0.000000 -0.000000 -0.000413 Ry/Bohr/e siesta: 2 -92231.4875 -92231.4814 -92231.4898 0.0096 -3.5397 Dipole moment in unit cell = 0.0000 0.0000 0.5864 D Electric field for dipole correction = -0.000000 -0.000000 -0.000283 Ry/Bohr/e siesta: 3 -92231.4830 -92231.4830 -92231.4913 0.0123 -3.5312 Dipole moment in unit cell = 0.0000 0.0000 0.5132 D Electric field for dipole correction = -0.000000 -0.000000 -0.000247 Ry/Bohr/e siesta: 4 -92231.4828 -92231.4829 -92231.4912 0.0075 -3.5286 Dipole moment in unit cell = 0.0000 0.0000 0.5130 D Electric field for dipole correction = -0.000000 -0.000000 -0.000247 Ry/Bohr/e siesta: 5 -92231.4830 -92231.4827 -92231.4910 0.0025 -3.5281 Dipole moment in unit cell = 0.0000 0.0000 0.5260 D Electric field for dipole correction = -0.000000 -0.000000 -0.000254 Ry/Bohr/e siesta: 6 -92231.4828 -92231.4826 -92231.4909 0.0009 -3.5299 Dipole moment in unit cell = 0.0000 0.0000 0.5295 D Electric field for dipole correction = -0.000000 -0.000000 -0.000255 Ry/Bohr/e siesta: 7 -92231.4828 -92231.4826 -92231.4909 0.0008 -3.5300 Dipole moment in unit cell = 0.0000 0.0000 0.5269 D Electric field for dipole correction = -0.000000 -0.000000 -0.000254 Ry/Bohr/e siesta: 8 -92231.4829 -92231.4827 -92231.4911 0.0002 -3.5292 Dipole moment in unit cell = 0.0000 0.0000 0.5281 D Electric field for dipole correction = -0.000000 -0.000000 -0.000255 Ry/Bohr/e siesta: E_KS(eV) = -92231.4827 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.264339 -4.548859 -0.475986 ---------------------------------------- Max 1.381425 Res 0.351285 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.264776 constrained Stress-tensor-Voigt (kbar): -20.86 -29.64 -14.15 0.08 -0.67 1.08 (Free)E + p*V (eV/cell) -92190.6064 Target enthalpy (eV/cell) -92231.4910 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 11.252 0.483 0.209 1.978 1.979 1.974 1.976 1.970 0.008 0.005 0.003 0.005 0.008 0.233 0.188 0.235 2 11.217 0.491 0.205 1.975 1.979 1.975 1.978 1.974 0.007 0.005 0.002 0.003 0.009 0.238 0.160 0.214 3 11.266 0.498 0.203 1.978 1.980 1.974 1.976 1.968 0.008 0.004 0.003 0.006 0.008 0.229 0.191 0.239 4 11.204 0.488 0.198 1.978 1.977 1.976 1.983 1.973 0.007 0.005 0.002 0.002 0.009 0.235 0.158 0.214 5 11.225 0.471 0.210 1.979 1.982 1.971 1.981 1.970 0.007 0.003 0.002 0.002 0.008 0.233 0.176 0.227 6 11.207 0.466 0.209 1.980 1.980 1.975 1.980 1.972 0.006 0.004 0.002 0.003 0.008 0.231 0.174 0.219 13 11.211 0.369 0.227 1.983 1.973 1.977 1.982 1.973 0.003 0.006 0.007 0.003 0.005 0.242 0.243 0.216 15 11.227 0.415 0.206 1.982 1.976 1.977 1.983 1.973 0.004 0.006 0.007 0.005 0.006 0.224 0.237 0.227 17 11.213 0.376 0.223 1.982 1.974 1.978 1.982 1.973 0.003 0.006 0.007 0.003 0.005 0.242 0.243 0.216 19 11.200 0.360 0.272 1.985 1.977 1.963 1.974 1.976 0.003 0.008 0.005 0.006 0.005 0.213 0.217 0.235 21 11.212 0.366 0.229 1.983 1.973 1.977 1.982 1.973 0.003 0.006 0.007 0.003 0.005 0.243 0.243 0.218 23 11.215 0.415 0.200 1.982 1.976 1.977 1.983 1.974 0.004 0.006 0.007 0.005 0.006 0.225 0.234 0.220 25 11.212 0.393 0.216 1.981 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.007 0.237 0.225 0.227 26 11.216 0.403 0.207 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.005 0.006 0.235 0.226 0.229 27 11.213 0.400 0.211 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.007 0.004 0.006 0.236 0.225 0.225 28 11.212 0.389 0.218 1.981 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.236 0.226 0.231 29 11.186 0.360 0.230 1.981 1.973 1.976 1.981 1.975 0.004 0.006 0.006 0.004 0.006 0.238 0.224 0.221 30 11.208 0.398 0.207 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.005 0.006 0.234 0.226 0.226 37 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 0.229 0.231 0.222 39 11.199 0.382 0.217 1.982 1.976 1.974 1.980 1.976 0.004 0.006 0.006 0.005 0.006 0.224 0.233 0.227 41 11.203 0.391 0.210 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.231 0.232 0.224 43 11.191 0.368 0.223 1.982 1.976 1.975 1.981 1.975 0.004 0.006 0.006 0.005 0.006 0.224 0.232 0.227 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 0.229 0.230 0.223 47 11.236 0.445 0.184 1.984 1.975 1.976 1.982 1.975 0.004 0.006 0.007 0.005 0.006 0.226 0.232 0.228 49 11.178 0.343 0.236 1.980 1.975 1.977 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.225 50 11.175 0.338 0.238 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.228 0.225 51 11.171 0.332 0.241 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.228 0.224 52 11.172 0.333 0.240 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.228 0.225 53 11.172 0.332 0.242 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.224 54 11.174 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 0.223 61 11.152 0.308 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 11.156 0.311 0.251 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.227 0.228 0.229 65 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 67 11.148 0.305 0.254 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.226 0.226 0.229 69 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 71 11.154 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 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 1.981 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 6.725 1.841 -0.030 1.752 1.730 1.675 -0.104 -0.090 -0.076 0.007 0.006 0.004 0.005 0.005 8 6.781 1.883 -0.046 1.708 1.850 1.651 -0.084 -0.135 -0.078 0.007 0.006 0.006 0.006 0.006 9 6.734 1.836 -0.029 1.755 1.736 1.682 -0.102 -0.091 -0.079 0.007 0.005 0.004 0.005 0.005 10 6.784 1.883 -0.047 1.705 1.862 1.649 -0.085 -0.135 -0.080 0.008 0.005 0.006 0.006 0.006 11 6.780 1.885 -0.048 1.666 1.877 1.668 -0.080 -0.140 -0.080 0.007 0.006 0.006 0.006 0.005 12 6.782 1.887 -0.048 1.707 1.854 1.649 -0.084 -0.137 -0.077 0.007 0.006 0.006 0.007 0.006 14 6.809 1.875 -0.050 1.718 1.731 1.806 -0.091 -0.100 -0.114 0.008 0.006 0.006 0.008 0.006 16 6.808 1.871 -0.049 1.736 1.748 1.776 -0.098 -0.103 -0.106 0.008 0.006 0.005 0.008 0.007 18 6.804 1.874 -0.050 1.720 1.735 1.791 -0.091 -0.100 -0.111 0.008 0.006 0.005 0.008 0.007 20 6.773 1.876 -0.049 1.749 1.719 1.744 -0.100 -0.099 -0.100 0.007 0.006 0.006 0.007 0.006 22 6.815 1.873 -0.051 1.727 1.729 1.812 -0.094 -0.100 -0.115 0.008 0.007 0.006 0.009 0.006 24 6.801 1.872 -0.048 1.736 1.740 1.773 -0.097 -0.102 -0.106 0.008 0.006 0.005 0.008 0.007 31 6.804 1.862 -0.043 1.763 1.741 1.759 -0.102 -0.104 -0.104 0.007 0.006 0.006 0.008 0.005 32 6.785 1.864 -0.042 1.764 1.704 1.767 -0.102 -0.099 -0.104 0.007 0.005 0.006 0.008 0.005 33 6.793 1.863 -0.042 1.761 1.733 1.753 -0.101 -0.102 -0.103 0.007 0.006 0.006 0.008 0.005 34 6.826 1.861 -0.046 1.780 1.728 1.784 -0.111 -0.095 -0.110 0.008 0.007 0.006 0.008 0.006 35 6.806 1.863 -0.044 1.761 1.743 1.761 -0.102 -0.104 -0.105 0.008 0.006 0.006 0.008 0.006 36 6.793 1.866 -0.043 1.761 1.718 1.765 -0.103 -0.101 -0.102 0.007 0.006 0.006 0.008 0.005 38 6.809 1.861 -0.043 1.750 1.748 1.769 -0.098 -0.103 -0.108 0.007 0.006 0.006 0.008 0.006 40 6.813 1.860 -0.043 1.753 1.754 1.767 -0.100 -0.105 -0.106 0.008 0.006 0.006 0.008 0.006 42 6.819 1.860 -0.044 1.751 1.753 1.778 -0.100 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 44 6.819 1.860 -0.044 1.756 1.755 1.771 -0.101 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 46 6.818 1.860 -0.044 1.750 1.755 1.776 -0.100 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 48 6.807 1.861 -0.043 1.755 1.748 1.762 -0.101 -0.104 -0.104 0.007 0.006 0.006 0.008 0.006 55 6.833 1.858 -0.045 1.770 1.755 1.779 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.837 1.858 -0.046 1.773 1.753 1.784 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 57 6.834 1.858 -0.046 1.770 1.755 1.781 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.838 1.858 -0.046 1.773 1.755 1.784 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 59 6.835 1.858 -0.046 1.770 1.756 1.781 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.819 1.859 -0.044 1.762 1.743 1.779 -0.103 -0.106 -0.106 0.008 0.006 0.006 0.008 0.006 62 6.843 1.860 -0.048 1.767 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.843 1.860 -0.048 1.767 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.843 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 72 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.870 -0.051 1.763 1.720 1.813 -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 -0.108 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 84 6.837 1.870 -0.052 1.765 1.722 1.816 -0.107 -0.101 -0.114 0.009 0.007 0.007 0.009 0.007 86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 97 2.695 1.451 0.009 0.220 0.404 0.263 0.040 0.006 0.020 0.049 0.055 0.064 0.046 0.067 mulliken: Qtot = 867.000 cgvc: Finished line minimization 39. Mean atomic displacement = 0.0135 * Maximum dynamic memory allocated = 971 MB siesta: ============================== Begin CG move = 107 ============================== outcoor: Atomic coordinates (fractional): 1.00363001 0.65782633 0.38048231 1 1 Zn 0.50577496 0.66043922 0.37711540 1 2 Zn 1.01173644 0.33087122 0.38063329 1 3 Zn 0.48926010 0.32905523 0.37705209 1 4 Zn 1.00532373 0.99502983 0.37685320 1 5 Zn 0.50466911 0.99504076 0.38006975 1 6 Zn 0.69143341 0.63596967 0.39137376 2 7 O 0.18555217 0.66037104 0.38789425 2 8 O 0.67810556 0.34887491 0.38962713 2 9 O 0.19469586 0.32914293 0.38530211 2 10 O 0.68549513 0.99630696 0.39167819 2 11 O 0.18618305 0.99637153 0.38764275 2 12 O 0.23544876 0.16001273 0.35256040 1 13 Zn 0.43329755 0.15888622 0.35108526 2 14 O 0.73610446 0.82845616 0.35893438 1 15 Zn 0.92770621 0.82525300 0.35324333 2 16 O 0.23487584 0.82804699 0.35571207 1 17 Zn 0.43312190 0.82791048 0.35349636 2 18 O 0.73662385 0.49430831 0.34142022 1 19 Zn 0.92803595 0.49233585 0.35019609 2 20 O 0.23534364 0.49822373 0.35241759 1 21 Zn 0.43218601 0.49789354 0.34932036 2 22 O 0.73629172 0.16265249 0.35881107 1 23 Zn 0.92954883 0.16697331 0.35366121 2 24 O 0.49350391 0.16080824 0.28495755 1 25 Zn 0.98592027 0.82816348 0.28660943 1 26 Zn 0.48514759 0.82866028 0.28660848 1 27 Zn 0.98720773 0.49505036 0.28340301 1 28 Zn 0.47976221 0.49482766 0.28286375 1 29 Zn 0.98475091 0.16171453 0.28659389 1 30 Zn 0.17917591 0.16106795 0.28716114 2 31 O 0.68027218 0.82787107 0.29231400 2 32 O 0.18106455 0.82871585 0.28889377 2 33 O 0.67403614 0.49776666 0.28126468 2 34 O 0.18165819 0.49540637 0.28668016 2 35 O 0.68608236 0.16452635 0.29131145 2 36 O 0.23583546 0.99446947 0.25239346 1 37 Zn 0.43227426 0.99459183 0.25270214 2 38 O 0.73530617 0.67231340 0.25170080 1 39 Zn 0.92914680 0.66371684 0.25231641 2 40 O 0.23469630 0.66350977 0.25220625 1 41 Zn 0.42898195 0.66544127 0.25187647 2 42 O 0.73587703 0.32485005 0.25155541 1 43 Zn 0.92971228 0.32698361 0.25207958 2 44 O 0.23521674 0.32720703 0.25204816 1 45 Zn 0.42971633 0.32461517 0.25195171 2 46 O 0.73452074 0.99480879 0.25482601 1 47 Zn 0.92846852 0.99451487 0.25300984 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 0.75674798 0.48446791 0.42749007 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 0.5183 D Electric field for dipole correction = -0.000000 -0.000000 -0.000250 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.5072 -92231.4553 -92231.4636 0.0306 -3.5456 Dipole moment in unit cell = -0.0000 -0.0000 -0.0225 D Electric field for dipole correction = 0.000000 0.000000 0.000011 Ry/Bohr/e siesta: 2 -92231.5459 -92231.4892 -92231.4976 0.0208 -3.4948 Dipole moment in unit cell = 0.0000 0.0000 0.3614 D Electric field for dipole correction = -0.000000 -0.000000 -0.000174 Ry/Bohr/e siesta: 3 -92231.5028 -92231.4707 -92231.4792 0.0203 -3.5255 Dipole moment in unit cell = 0.0000 0.0000 0.3982 D Electric field for dipole correction = -0.000000 -0.000000 -0.000192 Ry/Bohr/e siesta: 4 -92231.5039 -92231.4790 -92231.4874 0.0139 -3.5206 Dipole moment in unit cell = 0.0000 0.0000 0.6206 D Electric field for dipole correction = -0.000000 -0.000000 -0.000299 Ry/Bohr/e siesta: 5 -92231.5031 -92231.4858 -92231.4942 0.0090 -3.5278 Dipole moment in unit cell = 0.0000 0.0000 0.5186 D Electric field for dipole correction = -0.000000 -0.000000 -0.000250 Ry/Bohr/e siesta: 6 -92231.5015 -92231.4913 -92231.4996 0.0049 -3.5312 Dipole moment in unit cell = 0.0000 0.0000 0.5269 D Electric field for dipole correction = -0.000000 -0.000000 -0.000254 Ry/Bohr/e siesta: 7 -92231.5015 -92231.4958 -92231.5041 0.0029 -3.5352 Dipole moment in unit cell = 0.0000 0.0000 0.5203 D Electric field for dipole correction = -0.000000 -0.000000 -0.000251 Ry/Bohr/e siesta: 8 -92231.5010 -92231.4988 -92231.5072 0.0007 -3.5336 Dipole moment in unit cell = 0.0000 0.0000 0.5052 D Electric field for dipole correction = -0.000000 -0.000000 -0.000243 Ry/Bohr/e siesta: 9 -92231.5010 -92231.4990 -92231.5073 0.0008 -3.5330 Dipole moment in unit cell = 0.0000 0.0000 0.5086 D Electric field for dipole correction = -0.000000 -0.000000 -0.000245 Ry/Bohr/e siesta: 10 -92231.5010 -92231.4999 -92231.5082 0.0003 -3.5336 Dipole moment in unit cell = 0.0000 0.0000 0.5123 D Electric field for dipole correction = -0.000000 -0.000000 -0.000247 Ry/Bohr/e siesta: E_KS(eV) = -92231.4999 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.199143 -4.623359 -0.423325 ---------------------------------------- Max 1.381882 Res 0.350588 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.145385 constrained Stress-tensor-Voigt (kbar): -20.85 -29.50 -14.06 -0.05 -0.62 1.05 (Free)E + p*V (eV/cell) -92190.7697 Target enthalpy (eV/cell) -92231.5083 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 11.254 0.486 0.207 1.978 1.979 1.974 1.976 1.970 0.008 0.005 0.003 0.005 0.008 0.232 0.188 0.235 2 11.215 0.490 0.206 1.975 1.979 1.975 1.978 1.974 0.007 0.005 0.003 0.003 0.009 0.238 0.160 0.214 3 11.262 0.493 0.205 1.978 1.980 1.974 1.975 1.969 0.008 0.004 0.003 0.006 0.008 0.230 0.190 0.239 4 11.199 0.479 0.202 1.978 1.977 1.975 1.982 1.973 0.007 0.005 0.002 0.002 0.008 0.235 0.158 0.213 5 11.228 0.476 0.208 1.979 1.982 1.971 1.982 1.970 0.007 0.003 0.002 0.002 0.008 0.233 0.176 0.228 6 11.208 0.467 0.209 1.980 1.980 1.975 1.980 1.972 0.006 0.004 0.002 0.003 0.008 0.231 0.174 0.218 13 11.210 0.366 0.229 1.983 1.973 1.977 1.982 1.973 0.002 0.006 0.007 0.003 0.005 0.243 0.243 0.217 15 11.229 0.419 0.204 1.982 1.976 1.977 1.983 1.973 0.004 0.006 0.007 0.005 0.006 0.224 0.237 0.226 17 11.216 0.380 0.222 1.982 1.974 1.978 1.982 1.973 0.003 0.006 0.007 0.003 0.005 0.242 0.243 0.215 19 11.206 0.367 0.270 1.985 1.977 1.963 1.974 1.976 0.003 0.007 0.005 0.007 0.005 0.212 0.218 0.236 21 11.212 0.365 0.229 1.983 1.973 1.977 1.982 1.973 0.003 0.006 0.007 0.004 0.005 0.243 0.243 0.218 23 11.217 0.416 0.201 1.982 1.976 1.977 1.983 1.974 0.004 0.006 0.007 0.005 0.006 0.225 0.235 0.221 25 11.214 0.395 0.215 1.981 1.975 1.977 1.979 1.975 0.005 0.005 0.006 0.005 0.006 0.237 0.226 0.227 26 11.215 0.402 0.207 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.005 0.006 0.235 0.225 0.229 27 11.212 0.398 0.212 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.007 0.004 0.006 0.236 0.225 0.225 28 11.212 0.390 0.217 1.981 1.974 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.236 0.225 0.231 29 11.187 0.361 0.229 1.981 1.973 1.976 1.982 1.975 0.004 0.006 0.006 0.004 0.006 0.238 0.224 0.222 30 11.208 0.399 0.207 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.005 0.006 0.234 0.225 0.227 37 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 0.229 0.231 0.222 39 11.200 0.384 0.216 1.982 1.976 1.975 1.980 1.976 0.004 0.006 0.006 0.005 0.006 0.224 0.233 0.226 41 11.204 0.391 0.210 1.983 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.006 0.231 0.232 0.224 43 11.195 0.376 0.220 1.982 1.976 1.975 1.981 1.975 0.004 0.006 0.006 0.005 0.006 0.224 0.233 0.227 45 11.198 0.387 0.212 1.982 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.230 0.231 0.223 47 11.234 0.443 0.185 1.984 1.975 1.976 1.982 1.975 0.004 0.006 0.007 0.005 0.006 0.226 0.233 0.228 49 11.178 0.342 0.236 1.980 1.975 1.977 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.225 50 11.173 0.336 0.239 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.227 0.225 51 11.170 0.331 0.241 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.228 0.224 52 11.172 0.333 0.240 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.228 0.225 53 11.172 0.331 0.242 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.224 54 11.174 0.345 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 0.223 61 11.152 0.308 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 11.156 0.311 0.251 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.228 0.230 65 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 67 11.148 0.305 0.254 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.226 0.226 0.229 69 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 71 11.154 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 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 1.981 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 0.481 0.191 1.981 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 6.726 1.841 -0.029 1.751 1.732 1.675 -0.104 -0.090 -0.076 0.007 0.006 0.004 0.005 0.005 8 6.778 1.883 -0.046 1.707 1.850 1.650 -0.084 -0.134 -0.078 0.007 0.006 0.006 0.006 0.006 9 6.736 1.837 -0.029 1.756 1.737 1.682 -0.103 -0.091 -0.079 0.007 0.005 0.004 0.005 0.005 10 6.783 1.884 -0.047 1.706 1.859 1.649 -0.084 -0.135 -0.081 0.008 0.006 0.006 0.006 0.006 11 6.777 1.887 -0.048 1.666 1.875 1.666 -0.080 -0.140 -0.079 0.007 0.006 0.006 0.006 0.005 12 6.779 1.887 -0.047 1.705 1.854 1.647 -0.084 -0.137 -0.077 0.007 0.006 0.006 0.006 0.005 14 6.810 1.875 -0.050 1.719 1.732 1.805 -0.091 -0.100 -0.114 0.009 0.006 0.006 0.008 0.006 16 6.807 1.872 -0.049 1.736 1.747 1.775 -0.098 -0.103 -0.106 0.008 0.006 0.005 0.008 0.007 18 6.804 1.874 -0.050 1.719 1.735 1.793 -0.090 -0.100 -0.112 0.008 0.006 0.005 0.008 0.007 20 6.774 1.876 -0.050 1.749 1.721 1.744 -0.100 -0.099 -0.100 0.007 0.006 0.006 0.008 0.006 22 6.817 1.873 -0.051 1.729 1.731 1.811 -0.095 -0.100 -0.115 0.008 0.007 0.006 0.009 0.006 24 6.803 1.871 -0.048 1.736 1.744 1.772 -0.097 -0.102 -0.106 0.008 0.006 0.005 0.008 0.007 31 6.804 1.862 -0.043 1.764 1.741 1.758 -0.102 -0.104 -0.104 0.007 0.006 0.006 0.008 0.005 32 6.785 1.864 -0.042 1.764 1.705 1.767 -0.102 -0.099 -0.104 0.007 0.005 0.006 0.008 0.005 33 6.793 1.863 -0.042 1.761 1.733 1.752 -0.101 -0.102 -0.102 0.007 0.006 0.006 0.007 0.005 34 6.822 1.862 -0.046 1.778 1.727 1.782 -0.111 -0.095 -0.110 0.008 0.006 0.006 0.008 0.006 35 6.805 1.863 -0.044 1.761 1.742 1.761 -0.102 -0.104 -0.105 0.007 0.006 0.006 0.008 0.006 36 6.791 1.866 -0.043 1.760 1.718 1.764 -0.102 -0.101 -0.102 0.007 0.006 0.006 0.008 0.005 38 6.809 1.861 -0.043 1.751 1.748 1.768 -0.099 -0.103 -0.108 0.008 0.006 0.006 0.008 0.006 40 6.815 1.860 -0.044 1.753 1.755 1.768 -0.100 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 42 6.819 1.860 -0.044 1.751 1.752 1.779 -0.100 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 44 6.818 1.860 -0.044 1.755 1.755 1.771 -0.101 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 46 6.819 1.860 -0.044 1.750 1.755 1.776 -0.100 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 48 6.806 1.861 -0.042 1.755 1.746 1.763 -0.101 -0.103 -0.105 0.007 0.006 0.006 0.008 0.006 55 6.833 1.858 -0.045 1.770 1.755 1.779 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.836 1.858 -0.046 1.772 1.754 1.784 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 57 6.834 1.858 -0.046 1.770 1.755 1.781 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.837 1.858 -0.046 1.773 1.754 1.784 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 59 6.835 1.858 -0.046 1.770 1.756 1.781 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.820 1.859 -0.044 1.763 1.743 1.779 -0.103 -0.106 -0.106 0.008 0.006 0.006 0.008 0.006 62 6.843 1.860 -0.048 1.767 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.843 1.860 -0.048 1.767 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.843 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 72 6.843 1.860 -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 1.870 -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 -0.108 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 84 6.837 1.870 -0.052 1.765 1.722 1.816 -0.107 -0.101 -0.114 0.009 0.007 0.007 0.009 0.007 86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 97 2.695 1.450 0.009 0.220 0.400 0.264 0.040 0.007 0.020 0.049 0.056 0.064 0.046 0.068 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 972 MB siesta: ============================== Begin CG move = 108 ============================== outcoor: Atomic coordinates (fractional): 1.00363754 0.65782891 0.38046569 1 1 Zn 0.50578544 0.66044619 0.37711748 1 2 Zn 1.01176945 0.33086119 0.38065141 1 3 Zn 0.48924437 0.32905140 0.37705007 1 4 Zn 1.00532689 0.99503671 0.37685162 1 5 Zn 0.50467351 0.99503901 0.38007337 1 6 Zn 0.69145575 0.63593858 0.39137232 2 7 O 0.18554080 0.66037702 0.38789227 2 8 O 0.67812840 0.34886874 0.38961899 2 9 O 0.19471195 0.32914168 0.38529323 2 10 O 0.68550981 0.99630069 0.39166386 2 11 O 0.18616613 0.99634924 0.38764557 2 12 O 0.23545189 0.15996478 0.35256284 1 13 Zn 0.43331780 0.15885473 0.35108289 2 14 O 0.73610377 0.82846739 0.35893398 1 15 Zn 0.92770614 0.82526478 0.35324107 2 16 O 0.23488982 0.82804811 0.35571302 1 17 Zn 0.43311725 0.82790765 0.35349979 2 18 O 0.73661356 0.49432447 0.34141365 1 19 Zn 0.92802249 0.49231411 0.35020081 2 20 O 0.23533312 0.49825729 0.35241934 1 21 Zn 0.43220779 0.49791672 0.34931662 2 22 O 0.73629131 0.16265658 0.35879809 1 23 Zn 0.92957025 0.16696970 0.35365803 2 24 O 0.49350514 0.16080703 0.28494899 1 25 Zn 0.98592047 0.82816696 0.28661003 1 26 Zn 0.48514310 0.82864428 0.28660837 1 27 Zn 0.98721123 0.49503908 0.28341265 1 28 Zn 0.47978169 0.49482797 0.28286237 1 29 Zn 0.98475590 0.16172483 0.28659055 1 30 Zn 0.17917869 0.16106153 0.28716063 2 31 O 0.68027166 0.82784952 0.29231811 2 32 O 0.18106960 0.82872157 0.28889647 2 33 O 0.67406148 0.49775520 0.28126644 2 34 O 0.18165888 0.49540357 0.28667931 2 35 O 0.68608381 0.16454373 0.29130634 2 36 O 0.23582632 0.99446331 0.25239360 1 37 Zn 0.43228078 0.99458020 0.25270308 2 38 O 0.73530838 0.67231139 0.25169777 1 39 Zn 0.92914237 0.66370474 0.25232142 2 40 O 0.23468632 0.66351159 0.25220726 1 41 Zn 0.42897005 0.66542230 0.25187844 2 42 O 0.73587880 0.32485835 0.25155338 1 43 Zn 0.92970453 0.32699697 0.25207973 2 44 O 0.23520295 0.32720545 0.25205138 1 45 Zn 0.42971621 0.32460928 0.25195253 2 46 O 0.73452624 0.99479941 0.25482780 1 47 Zn 0.92846399 0.99451889 0.25301178 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 0.75677800 0.48444242 0.42749279 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 0.5130 D Electric field for dipole correction = -0.000000 -0.000000 -0.000247 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.5010 -92231.5010 -92231.5094 0.0214 -3.5333 Dipole moment in unit cell = 0.0000 0.0000 0.5128 D Electric field for dipole correction = -0.000000 -0.000000 -0.000247 Ry/Bohr/e siesta: 2 -92231.5012 -92231.5011 -92231.5094 0.0008 -3.5337 Dipole moment in unit cell = 0.0000 0.0000 0.5123 D Electric field for dipole correction = -0.000000 -0.000000 -0.000247 Ry/Bohr/e siesta: 3 -92231.5011 -92231.5010 -92231.5093 0.0008 -3.5336 Dipole moment in unit cell = 0.0000 0.0000 0.5048 D Electric field for dipole correction = -0.000000 -0.000000 -0.000243 Ry/Bohr/e siesta: 4 -92231.5010 -92231.5010 -92231.5094 0.0003 -3.5333 Dipole moment in unit cell = 0.0000 0.0000 0.5121 D Electric field for dipole correction = -0.000000 -0.000000 -0.000247 Ry/Bohr/e siesta: E_KS(eV) = -92231.5010 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.207131 -4.615893 -0.429169 ---------------------------------------- Max 1.382027 Res 0.350547 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.141761 constrained Stress-tensor-Voigt (kbar): -20.84 -29.51 -14.07 -0.05 -0.62 1.05 (Free)E + p*V (eV/cell) -92190.7667 Target enthalpy (eV/cell) -92231.5094 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 11.254 0.486 0.207 1.978 1.979 1.974 1.976 1.970 0.008 0.005 0.003 0.005 0.008 0.232 0.188 0.235 2 11.215 0.490 0.206 1.975 1.979 1.975 1.978 1.974 0.007 0.005 0.003 0.003 0.009 0.238 0.160 0.214 3 11.262 0.493 0.205 1.978 1.980 1.974 1.975 1.969 0.008 0.004 0.003 0.006 0.008 0.230 0.190 0.239 4 11.199 0.480 0.202 1.978 1.977 1.975 1.982 1.973 0.007 0.005 0.002 0.002 0.008 0.235 0.158 0.213 5 11.228 0.476 0.208 1.979 1.982 1.971 1.982 1.970 0.007 0.003 0.002 0.002 0.008 0.233 0.176 0.228 6 11.208 0.467 0.209 1.980 1.980 1.975 1.980 1.972 0.006 0.004 0.002 0.003 0.008 0.231 0.174 0.218 13 11.210 0.366 0.229 1.983 1.973 1.977 1.982 1.973 0.002 0.006 0.007 0.003 0.005 0.243 0.243 0.217 15 11.229 0.419 0.204 1.982 1.976 1.977 1.983 1.973 0.004 0.006 0.007 0.005 0.006 0.224 0.237 0.226 17 11.216 0.380 0.222 1.982 1.974 1.978 1.982 1.973 0.003 0.006 0.007 0.003 0.005 0.242 0.243 0.215 19 11.206 0.367 0.270 1.985 1.977 1.963 1.974 1.976 0.004 0.008 0.005 0.007 0.005 0.212 0.218 0.236 21 11.212 0.365 0.229 1.983 1.973 1.977 1.982 1.973 0.003 0.006 0.007 0.004 0.005 0.243 0.243 0.218 23 11.217 0.416 0.201 1.982 1.976 1.977 1.983 1.974 0.004 0.006 0.007 0.005 0.006 0.225 0.235 0.221 25 11.214 0.395 0.216 1.981 1.975 1.977 1.979 1.975 0.005 0.005 0.006 0.005 0.006 0.237 0.226 0.227 26 11.215 0.402 0.207 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.005 0.006 0.235 0.225 0.229 27 11.212 0.398 0.212 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.007 0.004 0.006 0.236 0.225 0.225 28 11.212 0.390 0.217 1.981 1.974 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.236 0.225 0.231 29 11.187 0.361 0.229 1.981 1.973 1.976 1.982 1.975 0.004 0.006 0.006 0.004 0.006 0.238 0.224 0.222 30 11.209 0.399 0.207 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.005 0.006 0.234 0.225 0.227 37 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 0.229 0.231 0.222 39 11.200 0.384 0.216 1.982 1.976 1.975 1.980 1.976 0.004 0.006 0.006 0.005 0.006 0.224 0.233 0.226 41 11.204 0.391 0.210 1.983 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.006 0.231 0.232 0.224 43 11.195 0.375 0.220 1.982 1.976 1.975 1.981 1.975 0.004 0.006 0.006 0.005 0.006 0.224 0.233 0.227 45 11.198 0.387 0.212 1.982 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.230 0.231 0.223 47 11.235 0.443 0.185 1.984 1.975 1.976 1.982 1.975 0.004 0.006 0.007 0.005 0.006 0.226 0.233 0.228 49 11.178 0.342 0.236 1.980 1.975 1.977 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.225 50 11.173 0.336 0.239 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.227 0.225 51 11.170 0.331 0.241 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.228 0.224 52 11.172 0.333 0.240 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.228 0.225 53 11.172 0.331 0.242 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.224 54 11.174 0.345 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 0.223 61 11.152 0.308 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 11.156 0.311 0.251 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.228 0.229 65 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 67 11.148 0.305 0.254 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.226 0.226 0.229 69 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 71 11.154 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 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 1.981 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 0.481 0.191 1.981 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 6.726 1.841 -0.030 1.751 1.732 1.675 -0.104 -0.090 -0.076 0.007 0.006 0.004 0.005 0.005 8 6.778 1.883 -0.046 1.707 1.850 1.650 -0.084 -0.134 -0.078 0.007 0.006 0.006 0.006 0.006 9 6.736 1.837 -0.029 1.756 1.737 1.682 -0.103 -0.092 -0.079 0.007 0.005 0.004 0.005 0.005 10 6.783 1.884 -0.047 1.706 1.859 1.649 -0.084 -0.135 -0.081 0.008 0.006 0.006 0.006 0.006 11 6.777 1.887 -0.048 1.666 1.875 1.666 -0.080 -0.140 -0.079 0.007 0.006 0.006 0.006 0.005 12 6.779 1.887 -0.047 1.705 1.854 1.647 -0.084 -0.137 -0.077 0.007 0.006 0.006 0.006 0.005 14 6.810 1.875 -0.050 1.719 1.732 1.805 -0.091 -0.100 -0.114 0.009 0.006 0.006 0.008 0.006 16 6.807 1.872 -0.049 1.736 1.747 1.775 -0.098 -0.103 -0.106 0.008 0.006 0.005 0.008 0.007 18 6.804 1.874 -0.050 1.719 1.735 1.792 -0.090 -0.100 -0.112 0.008 0.006 0.005 0.008 0.007 20 6.774 1.876 -0.050 1.749 1.720 1.744 -0.100 -0.099 -0.100 0.007 0.006 0.006 0.008 0.006 22 6.817 1.873 -0.051 1.729 1.731 1.811 -0.095 -0.100 -0.115 0.008 0.007 0.006 0.009 0.006 24 6.803 1.872 -0.048 1.736 1.743 1.772 -0.097 -0.103 -0.106 0.008 0.006 0.005 0.008 0.007 31 6.804 1.862 -0.043 1.764 1.741 1.758 -0.102 -0.104 -0.104 0.007 0.006 0.006 0.008 0.005 32 6.785 1.864 -0.042 1.764 1.705 1.767 -0.102 -0.099 -0.104 0.007 0.005 0.006 0.008 0.005 33 6.793 1.863 -0.042 1.761 1.733 1.752 -0.101 -0.102 -0.102 0.007 0.006 0.006 0.007 0.005 34 6.822 1.862 -0.046 1.778 1.727 1.782 -0.111 -0.095 -0.110 0.008 0.006 0.006 0.008 0.006 35 6.805 1.863 -0.044 1.761 1.742 1.761 -0.102 -0.104 -0.105 0.007 0.006 0.006 0.008 0.006 36 6.791 1.866 -0.043 1.760 1.718 1.764 -0.102 -0.101 -0.102 0.007 0.006 0.006 0.008 0.005 38 6.809 1.861 -0.043 1.751 1.748 1.768 -0.099 -0.103 -0.108 0.008 0.006 0.006 0.008 0.006 40 6.815 1.860 -0.044 1.753 1.755 1.768 -0.100 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 42 6.819 1.860 -0.044 1.751 1.752 1.779 -0.100 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 44 6.817 1.860 -0.044 1.755 1.755 1.771 -0.101 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 46 6.819 1.860 -0.044 1.750 1.755 1.776 -0.100 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 48 6.806 1.861 -0.042 1.755 1.746 1.763 -0.101 -0.103 -0.105 0.007 0.006 0.006 0.008 0.006 55 6.833 1.858 -0.045 1.770 1.755 1.779 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.836 1.858 -0.046 1.772 1.754 1.784 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 57 6.834 1.858 -0.046 1.770 1.755 1.781 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.837 1.858 -0.046 1.773 1.754 1.784 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 59 6.835 1.858 -0.046 1.770 1.756 1.781 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.820 1.859 -0.044 1.763 1.743 1.779 -0.103 -0.106 -0.106 0.008 0.006 0.006 0.008 0.006 62 6.843 1.860 -0.048 1.767 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.843 1.860 -0.048 1.767 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.843 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 72 6.843 1.860 -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 1.870 -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 -0.108 -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 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 97 2.695 1.450 0.009 0.220 0.401 0.264 0.040 0.007 0.020 0.049 0.056 0.064 0.046 0.068 mulliken: Qtot = 867.000 cgvc: Finished line minimization 40. Mean atomic displacement = 0.0131 * Maximum dynamic memory allocated = 973 MB siesta: ============================== Begin CG move = 109 ============================== outcoor: Atomic coordinates (fractional): 1.00436470 0.65776388 0.38054585 1 1 Zn 0.50501942 0.66033748 0.37695286 1 2 Zn 1.01121665 0.33110747 0.37979099 1 3 Zn 0.49004621 0.32909080 0.37715473 1 4 Zn 1.00585748 0.99502644 0.37694209 1 5 Zn 0.50424439 0.99540153 0.37994321 1 6 Zn 0.69028783 0.63715728 0.39142728 2 7 O 0.18567149 0.65961127 0.38781435 2 8 O 0.67786994 0.34929901 0.39005717 2 9 O 0.19432766 0.32943163 0.38589569 2 10 O 0.68517415 0.99534383 0.39202823 2 11 O 0.18623311 0.99738748 0.38734532 2 12 O 0.23523979 0.16092579 0.35254281 1 13 Zn 0.43301029 0.15929282 0.35123593 2 14 O 0.73575883 0.82845342 0.35912501 1 15 Zn 0.92755325 0.82481232 0.35338022 2 16 O 0.23503133 0.82803065 0.35574455 1 17 Zn 0.43339488 0.82761235 0.35338058 2 18 O 0.73649943 0.49357025 0.34132313 1 19 Zn 0.92820160 0.49354163 0.34986242 2 20 O 0.23481065 0.49733771 0.35250473 1 21 Zn 0.43184705 0.49780198 0.34938150 2 22 O 0.73605766 0.16217503 0.35925381 1 23 Zn 0.92843575 0.16660652 0.35373879 2 24 O 0.49338657 0.16091804 0.28553060 1 25 Zn 0.98590940 0.82824094 0.28661762 1 26 Zn 0.48523192 0.82902378 0.28652570 1 27 Zn 0.98724118 0.49522772 0.28328037 1 28 Zn 0.47812482 0.49539576 0.28293607 1 29 Zn 0.98486843 0.16139757 0.28660206 1 30 Zn 0.17885375 0.16136074 0.28715262 2 31 O 0.68047400 0.82833525 0.29230678 2 32 O 0.18108388 0.82868872 0.28880606 2 33 O 0.67353709 0.49786026 0.28144923 2 34 O 0.18158933 0.49541120 0.28664159 2 35 O 0.68610706 0.16433476 0.29163156 2 36 O 0.23547751 0.99456225 0.25240053 1 37 Zn 0.43215146 0.99529300 0.25267862 2 38 O 0.73521202 0.67217010 0.25172004 1 39 Zn 0.92892756 0.66397533 0.25215117 2 40 O 0.23473445 0.66346089 0.25218160 1 41 Zn 0.42942511 0.66593743 0.25194878 2 42 O 0.73585278 0.32453684 0.25157826 1 43 Zn 0.92959516 0.32666389 0.25218668 2 44 O 0.23486973 0.32722733 0.25205141 1 45 Zn 0.42997242 0.32466681 0.25196581 2 46 O 0.73487375 0.99499064 0.25477877 1 47 Zn 0.92855243 0.99458993 0.25295806 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 0.75631907 0.48538347 0.42759735 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 0.3750 D Electric field for dipole correction = -0.000000 -0.000000 -0.000181 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.5189 -92231.4989 -92231.5073 0.0319 -3.5429 Dipole moment in unit cell = 0.0000 0.0000 1.3418 D Electric field for dipole correction = -0.000000 -0.000000 -0.000647 Ry/Bohr/e siesta: 2 -92231.5586 -92231.5003 -92231.5087 0.0338 -3.5376 Dipole moment in unit cell = 0.0000 0.0000 0.6438 D Electric field for dipole correction = -0.000000 -0.000000 -0.000310 Ry/Bohr/e siesta: 3 -92231.5151 -92231.5030 -92231.5112 0.0221 -3.5376 Dipole moment in unit cell = 0.0000 0.0000 0.5877 D Electric field for dipole correction = -0.000000 -0.000000 -0.000283 Ry/Bohr/e siesta: 4 -92231.5144 -92231.5041 -92231.5124 0.0197 -3.5344 Dipole moment in unit cell = 0.0000 0.0000 0.4669 D Electric field for dipole correction = -0.000000 -0.000000 -0.000225 Ry/Bohr/e siesta: 5 -92231.5153 -92231.5075 -92231.5158 0.0095 -3.5244 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: 6 -92231.5140 -92231.5096 -92231.5180 0.0041 -3.5342 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: 7 -92231.5139 -92231.5104 -92231.5188 0.0032 -3.5358 Dipole moment in unit cell = 0.0000 0.0000 0.5010 D Electric field for dipole correction = -0.000000 -0.000000 -0.000241 Ry/Bohr/e siesta: 8 -92231.5135 -92231.5119 -92231.5202 0.0007 -3.5340 Dipole moment in unit cell = 0.0000 0.0000 0.4901 D Electric field for dipole correction = -0.000000 -0.000000 -0.000236 Ry/Bohr/e siesta: 9 -92231.5135 -92231.5120 -92231.5204 0.0007 -3.5338 Dipole moment in unit cell = 0.0000 0.0000 0.4931 D Electric field for dipole correction = -0.000000 -0.000000 -0.000238 Ry/Bohr/e siesta: 10 -92231.5135 -92231.5127 -92231.5210 0.0003 -3.5346 Dipole moment in unit cell = 0.0000 0.0000 0.4935 D Electric field for dipole correction = -0.000000 -0.000000 -0.000238 Ry/Bohr/e siesta: E_KS(eV) = -92231.5127 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.273451 -4.792291 -0.194810 ---------------------------------------- Max 1.381769 Res 0.350639 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.187672 constrained Stress-tensor-Voigt (kbar): -20.92 -29.45 -14.04 -0.08 -0.58 1.01 (Free)E + p*V (eV/cell) -92190.7815 Target enthalpy (eV/cell) -92231.5210 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 11.252 0.483 0.208 1.978 1.979 1.974 1.976 1.969 0.008 0.005 0.003 0.005 0.008 0.232 0.189 0.235 2 11.211 0.484 0.208 1.975 1.979 1.975 1.978 1.974 0.007 0.005 0.002 0.003 0.009 0.238 0.161 0.214 3 11.264 0.492 0.207 1.977 1.980 1.974 1.975 1.969 0.008 0.004 0.003 0.006 0.008 0.231 0.190 0.239 4 11.197 0.477 0.203 1.977 1.977 1.975 1.982 1.973 0.007 0.005 0.002 0.003 0.008 0.235 0.159 0.213 5 11.228 0.477 0.208 1.979 1.982 1.971 1.982 1.970 0.007 0.003 0.002 0.002 0.008 0.233 0.176 0.228 6 11.208 0.467 0.209 1.980 1.980 1.975 1.980 1.972 0.006 0.004 0.002 0.003 0.008 0.231 0.174 0.218 13 11.210 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 0.243 0.217 15 11.227 0.417 0.204 1.982 1.976 1.977 1.983 1.973 0.004 0.006 0.007 0.005 0.006 0.224 0.237 0.226 17 11.218 0.384 0.220 1.983 1.974 1.978 1.983 1.973 0.003 0.006 0.007 0.003 0.005 0.242 0.242 0.215 19 11.208 0.371 0.268 1.985 1.977 1.963 1.974 1.976 0.004 0.008 0.005 0.007 0.005 0.211 0.219 0.236 21 11.213 0.364 0.231 1.983 1.973 1.977 1.982 1.973 0.002 0.006 0.007 0.004 0.005 0.244 0.243 0.219 23 11.219 0.418 0.201 1.982 1.976 1.977 1.983 1.973 0.004 0.006 0.007 0.005 0.006 0.225 0.235 0.221 25 11.214 0.396 0.215 1.981 1.975 1.977 1.979 1.975 0.005 0.005 0.006 0.005 0.006 0.237 0.225 0.228 26 11.216 0.404 0.206 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.005 0.006 0.235 0.226 0.229 27 11.212 0.397 0.213 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.007 0.004 0.006 0.237 0.225 0.226 28 11.212 0.389 0.218 1.981 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.236 0.225 0.231 29 11.187 0.362 0.229 1.982 1.973 1.976 1.982 1.975 0.004 0.006 0.006 0.004 0.006 0.238 0.224 0.222 30 11.209 0.398 0.208 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.005 0.006 0.234 0.225 0.227 37 11.208 0.408 0.201 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.228 0.231 0.223 39 11.200 0.385 0.215 1.982 1.976 1.975 1.980 1.976 0.004 0.006 0.006 0.005 0.006 0.225 0.233 0.226 41 11.204 0.392 0.210 1.983 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.006 0.231 0.232 0.224 43 11.198 0.380 0.218 1.982 1.976 1.975 1.981 1.975 0.004 0.006 0.006 0.005 0.006 0.224 0.233 0.227 45 11.199 0.388 0.211 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.229 0.231 0.223 47 11.234 0.443 0.185 1.984 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.226 0.233 0.228 49 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 0.228 0.225 50 11.173 0.335 0.239 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.228 0.225 51 11.170 0.331 0.241 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.227 0.224 52 11.173 0.334 0.240 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.228 0.225 53 11.171 0.332 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 0.224 54 11.174 0.344 0.234 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.227 0.223 61 11.152 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 0.229 63 11.156 0.311 0.251 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.228 0.229 65 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 67 11.148 0.305 0.254 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.226 0.226 0.229 69 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 71 11.154 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 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 1.981 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 0.481 0.191 1.981 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 6.724 1.840 -0.029 1.749 1.733 1.673 -0.103 -0.091 -0.075 0.007 0.006 0.004 0.005 0.005 8 6.779 1.883 -0.046 1.706 1.851 1.651 -0.084 -0.134 -0.078 0.007 0.006 0.006 0.006 0.006 9 6.736 1.837 -0.029 1.756 1.738 1.681 -0.103 -0.092 -0.078 0.007 0.005 0.004 0.005 0.005 10 6.780 1.887 -0.048 1.706 1.854 1.647 -0.084 -0.134 -0.080 0.008 0.006 0.006 0.006 0.005 11 6.777 1.887 -0.048 1.666 1.874 1.666 -0.080 -0.140 -0.079 0.007 0.006 0.006 0.006 0.005 12 6.780 1.886 -0.047 1.704 1.856 1.647 -0.084 -0.137 -0.077 0.007 0.006 0.006 0.006 0.005 14 6.812 1.875 -0.051 1.720 1.733 1.805 -0.092 -0.100 -0.114 0.009 0.006 0.006 0.008 0.006 16 6.805 1.872 -0.049 1.736 1.745 1.774 -0.098 -0.103 -0.106 0.008 0.006 0.005 0.008 0.007 18 6.805 1.874 -0.050 1.719 1.737 1.794 -0.091 -0.100 -0.112 0.008 0.006 0.005 0.008 0.007 20 6.775 1.876 -0.050 1.750 1.722 1.744 -0.100 -0.099 -0.100 0.007 0.006 0.006 0.008 0.006 22 6.818 1.872 -0.051 1.729 1.731 1.812 -0.095 -0.100 -0.115 0.008 0.007 0.006 0.009 0.006 24 6.803 1.871 -0.048 1.735 1.747 1.770 -0.097 -0.103 -0.105 0.008 0.006 0.005 0.008 0.007 31 6.805 1.862 -0.044 1.764 1.741 1.758 -0.103 -0.104 -0.104 0.007 0.006 0.006 0.008 0.005 32 6.785 1.864 -0.042 1.763 1.705 1.767 -0.102 -0.099 -0.103 0.007 0.005 0.006 0.008 0.005 33 6.793 1.863 -0.042 1.760 1.733 1.752 -0.101 -0.103 -0.102 0.007 0.006 0.006 0.007 0.005 34 6.820 1.862 -0.046 1.777 1.724 1.782 -0.110 -0.094 -0.110 0.008 0.006 0.006 0.008 0.006 35 6.806 1.863 -0.044 1.761 1.742 1.761 -0.102 -0.104 -0.106 0.007 0.006 0.006 0.008 0.006 36 6.789 1.866 -0.043 1.761 1.715 1.763 -0.102 -0.101 -0.102 0.007 0.006 0.006 0.008 0.005 38 6.808 1.861 -0.043 1.751 1.746 1.767 -0.099 -0.102 -0.108 0.007 0.006 0.006 0.008 0.006 40 6.815 1.860 -0.044 1.754 1.755 1.768 -0.101 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 42 6.820 1.860 -0.044 1.751 1.753 1.780 -0.100 -0.104 -0.110 0.008 0.006 0.006 0.008 0.006 44 6.817 1.860 -0.044 1.754 1.755 1.770 -0.101 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 46 6.817 1.860 -0.044 1.750 1.753 1.776 -0.100 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 48 6.807 1.861 -0.043 1.756 1.746 1.763 -0.101 -0.104 -0.105 0.007 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 6.836 1.858 -0.046 1.772 1.754 1.784 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 57 6.834 1.858 -0.046 1.771 1.755 1.781 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.837 1.858 -0.046 1.773 1.754 1.784 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 59 6.835 1.858 -0.046 1.771 1.756 1.781 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.820 1.859 -0.044 1.763 1.743 1.779 -0.103 -0.106 -0.106 0.008 0.006 0.006 0.008 0.006 62 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.843 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 72 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.870 -0.051 1.762 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 -0.108 -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 -0.083 -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 2.696 1.454 0.009 0.220 0.398 0.264 0.040 0.007 0.020 0.049 0.056 0.064 0.046 0.068 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 974 MB siesta: ============================== Begin CG move = 110 ============================== outcoor: Atomic coordinates (fractional): 1.00427975 0.65777148 0.38053648 1 1 Zn 0.50510891 0.66035018 0.37697210 1 2 Zn 1.01128123 0.33107870 0.37989152 1 3 Zn 0.48995253 0.32908620 0.37714250 1 4 Zn 1.00579549 0.99502764 0.37693152 1 5 Zn 0.50429453 0.99535918 0.37995842 1 6 Zn 0.69042428 0.63701490 0.39142086 2 7 O 0.18565622 0.65970073 0.38782345 2 8 O 0.67790013 0.34924874 0.39000597 2 9 O 0.19437255 0.32939776 0.38582530 2 10 O 0.68521336 0.99545562 0.39198566 2 11 O 0.18622529 0.99726618 0.38738040 2 12 O 0.23526457 0.16081351 0.35254515 1 13 Zn 0.43304621 0.15924163 0.35121805 2 14 O 0.73579913 0.82845505 0.35910269 1 15 Zn 0.92757111 0.82486518 0.35336396 2 16 O 0.23501480 0.82803269 0.35574086 1 17 Zn 0.43336244 0.82764685 0.35339451 2 18 O 0.73651277 0.49365836 0.34133371 1 19 Zn 0.92818067 0.49339822 0.34990195 2 20 O 0.23487169 0.49744514 0.35249475 1 21 Zn 0.43188920 0.49781538 0.34937392 2 22 O 0.73608496 0.16223129 0.35920057 1 23 Zn 0.92856829 0.16664895 0.35372935 2 24 O 0.49340042 0.16090507 0.28546265 1 25 Zn 0.98591069 0.82823230 0.28661673 1 26 Zn 0.48522155 0.82897944 0.28653536 1 27 Zn 0.98723768 0.49520568 0.28329583 1 28 Zn 0.47831839 0.49532942 0.28292746 1 29 Zn 0.98485528 0.16143580 0.28660071 1 30 Zn 0.17889171 0.16132579 0.28715355 2 31 O 0.68045036 0.82827851 0.29230811 2 32 O 0.18108221 0.82869256 0.28881663 2 33 O 0.67359836 0.49784798 0.28142788 2 34 O 0.18159746 0.49541031 0.28664600 2 35 O 0.68610434 0.16435917 0.29159356 2 36 O 0.23551826 0.99455069 0.25239972 1 37 Zn 0.43216657 0.99520972 0.25268148 2 38 O 0.73522328 0.67218660 0.25171744 1 39 Zn 0.92895266 0.66394372 0.25217106 2 40 O 0.23472883 0.66346682 0.25218460 1 41 Zn 0.42937195 0.66587725 0.25194056 2 42 O 0.73585582 0.32457440 0.25157535 1 43 Zn 0.92960794 0.32670281 0.25217418 2 44 O 0.23490866 0.32722477 0.25205141 1 45 Zn 0.42994248 0.32466008 0.25196426 2 46 O 0.73483315 0.99496830 0.25478450 1 47 Zn 0.92854210 0.99458163 0.25296433 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 0.75637268 0.48527353 0.42758514 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 0.5117 D Electric field for dipole correction = -0.000000 -0.000000 -0.000247 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.5138 -92231.5142 -92231.5226 0.0015 -3.5334 Dipole moment in unit cell = 0.0000 0.0000 0.3692 D Electric field for dipole correction = -0.000000 -0.000000 -0.000178 Ry/Bohr/e siesta: 2 -92231.5148 -92231.5137 -92231.5220 0.0052 -3.5343 Dipole moment in unit cell = 0.0000 0.0000 0.4850 D Electric field for dipole correction = -0.000000 -0.000000 -0.000234 Ry/Bohr/e siesta: 3 -92231.5137 -92231.5141 -92231.5224 0.0011 -3.5336 Dipole moment in unit cell = 0.0000 0.0000 0.4920 D Electric field for dipole correction = -0.000000 -0.000000 -0.000237 Ry/Bohr/e siesta: 4 -92231.5137 -92231.5140 -92231.5223 0.0007 -3.5347 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: 5 -92231.5137 -92231.5139 -92231.5222 0.0006 -3.5350 Dipole moment in unit cell = 0.0000 0.0000 0.4945 D Electric field for dipole correction = -0.000000 -0.000000 -0.000238 Ry/Bohr/e siesta: 6 -92231.5138 -92231.5138 -92231.5222 0.0003 -3.5342 Dipole moment in unit cell = 0.0000 0.0000 0.4952 D Electric field for dipole correction = -0.000000 -0.000000 -0.000239 Ry/Bohr/e siesta: E_KS(eV) = -92231.5138 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.253063 -4.770266 -0.205402 ---------------------------------------- Max 1.381917 Res 0.350383 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.187424 constrained Stress-tensor-Voigt (kbar): -20.92 -29.44 -14.03 -0.08 -0.58 1.00 (Free)E + p*V (eV/cell) -92190.7982 Target enthalpy (eV/cell) -92231.5222 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 11.252 0.483 0.208 1.978 1.979 1.974 1.976 1.969 0.008 0.005 0.003 0.005 0.008 0.232 0.189 0.235 2 11.211 0.484 0.208 1.975 1.979 1.975 1.978 1.974 0.007 0.005 0.002 0.003 0.009 0.238 0.161 0.214 3 11.264 0.492 0.207 1.977 1.980 1.974 1.975 1.969 0.008 0.004 0.003 0.006 0.008 0.231 0.190 0.239 4 11.198 0.478 0.203 1.977 1.977 1.975 1.982 1.973 0.007 0.005 0.002 0.003 0.008 0.235 0.159 0.213 5 11.228 0.477 0.208 1.979 1.982 1.971 1.982 1.970 0.007 0.003 0.002 0.002 0.008 0.233 0.176 0.228 6 11.208 0.467 0.209 1.980 1.980 1.975 1.980 1.972 0.006 0.004 0.002 0.003 0.008 0.231 0.174 0.218 13 11.210 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 0.243 0.217 15 11.227 0.417 0.204 1.982 1.976 1.977 1.983 1.973 0.004 0.006 0.007 0.005 0.006 0.224 0.237 0.226 17 11.217 0.384 0.220 1.982 1.974 1.978 1.983 1.973 0.003 0.006 0.007 0.003 0.005 0.242 0.242 0.215 19 11.208 0.371 0.268 1.985 1.977 1.963 1.974 1.976 0.004 0.008 0.005 0.007 0.005 0.212 0.219 0.236 21 11.213 0.364 0.230 1.983 1.973 1.977 1.982 1.973 0.002 0.006 0.007 0.004 0.005 0.244 0.243 0.219 23 11.219 0.417 0.201 1.982 1.976 1.977 1.983 1.973 0.004 0.006 0.007 0.005 0.006 0.225 0.235 0.221 25 11.214 0.396 0.215 1.981 1.975 1.977 1.979 1.975 0.005 0.005 0.006 0.005 0.006 0.237 0.226 0.228 26 11.215 0.404 0.206 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.005 0.006 0.235 0.226 0.229 27 11.212 0.397 0.212 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.007 0.004 0.006 0.237 0.225 0.226 28 11.212 0.389 0.218 1.981 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.236 0.225 0.231 29 11.187 0.362 0.229 1.981 1.973 1.976 1.982 1.975 0.004 0.006 0.006 0.004 0.006 0.238 0.224 0.222 30 11.209 0.398 0.208 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.005 0.006 0.234 0.225 0.227 37 11.208 0.408 0.201 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.228 0.231 0.223 39 11.200 0.385 0.215 1.982 1.976 1.975 1.980 1.976 0.004 0.006 0.006 0.005 0.006 0.225 0.233 0.226 41 11.204 0.392 0.210 1.983 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.006 0.231 0.232 0.224 43 11.197 0.380 0.218 1.982 1.976 1.975 1.981 1.975 0.004 0.006 0.006 0.005 0.006 0.224 0.233 0.227 45 11.199 0.387 0.212 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.229 0.231 0.223 47 11.234 0.443 0.185 1.984 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.226 0.233 0.228 49 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 0.228 0.225 50 11.173 0.335 0.239 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.228 0.225 51 11.170 0.331 0.241 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.227 0.224 52 11.173 0.334 0.240 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.228 0.225 53 11.171 0.331 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 0.224 54 11.174 0.344 0.234 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.227 0.223 61 11.152 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 0.229 63 11.156 0.311 0.251 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.228 0.229 65 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 67 11.148 0.305 0.254 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.226 0.226 0.229 69 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 71 11.154 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 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 1.981 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 0.481 0.191 1.981 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 6.724 1.840 -0.029 1.749 1.732 1.674 -0.103 -0.091 -0.075 0.007 0.006 0.004 0.005 0.005 8 6.779 1.883 -0.046 1.706 1.851 1.651 -0.084 -0.134 -0.078 0.007 0.006 0.006 0.006 0.006 9 6.736 1.837 -0.029 1.756 1.738 1.681 -0.103 -0.092 -0.078 0.007 0.005 0.004 0.005 0.005 10 6.780 1.886 -0.048 1.706 1.855 1.647 -0.084 -0.134 -0.080 0.008 0.006 0.006 0.006 0.006 11 6.777 1.887 -0.048 1.666 1.874 1.666 -0.080 -0.140 -0.079 0.007 0.006 0.006 0.006 0.005 12 6.780 1.886 -0.047 1.705 1.856 1.647 -0.084 -0.137 -0.077 0.007 0.006 0.006 0.006 0.005 14 6.812 1.875 -0.051 1.720 1.733 1.805 -0.092 -0.100 -0.114 0.009 0.006 0.006 0.008 0.006 16 6.805 1.872 -0.049 1.736 1.746 1.774 -0.098 -0.103 -0.106 0.008 0.006 0.005 0.008 0.007 18 6.805 1.874 -0.050 1.719 1.737 1.794 -0.091 -0.100 -0.112 0.008 0.006 0.005 0.008 0.007 20 6.775 1.876 -0.050 1.750 1.722 1.744 -0.100 -0.099 -0.100 0.007 0.006 0.006 0.008 0.006 22 6.818 1.872 -0.051 1.729 1.731 1.811 -0.095 -0.100 -0.115 0.008 0.007 0.006 0.009 0.006 24 6.803 1.871 -0.048 1.736 1.746 1.770 -0.097 -0.103 -0.106 0.008 0.006 0.005 0.008 0.007 31 6.805 1.862 -0.044 1.764 1.741 1.758 -0.103 -0.104 -0.104 0.007 0.006 0.006 0.008 0.005 32 6.785 1.864 -0.042 1.763 1.705 1.767 -0.102 -0.099 -0.103 0.007 0.005 0.006 0.008 0.005 33 6.793 1.863 -0.042 1.760 1.733 1.752 -0.101 -0.103 -0.102 0.007 0.006 0.006 0.007 0.005 34 6.820 1.862 -0.046 1.777 1.724 1.782 -0.110 -0.094 -0.110 0.008 0.006 0.006 0.008 0.006 35 6.805 1.863 -0.044 1.761 1.742 1.761 -0.102 -0.104 -0.106 0.007 0.006 0.006 0.008 0.006 36 6.789 1.866 -0.043 1.761 1.715 1.763 -0.102 -0.101 -0.102 0.007 0.006 0.006 0.008 0.005 38 6.808 1.861 -0.043 1.751 1.746 1.768 -0.099 -0.102 -0.108 0.007 0.006 0.006 0.008 0.006 40 6.815 1.860 -0.044 1.754 1.755 1.768 -0.101 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 42 6.820 1.860 -0.044 1.751 1.753 1.780 -0.100 -0.104 -0.110 0.008 0.006 0.006 0.008 0.006 44 6.817 1.860 -0.044 1.754 1.755 1.770 -0.101 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 46 6.817 1.860 -0.044 1.750 1.753 1.776 -0.100 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 48 6.807 1.861 -0.043 1.756 1.746 1.763 -0.101 -0.104 -0.105 0.007 0.006 0.006 0.008 0.006 55 6.833 1.858 -0.045 1.770 1.755 1.779 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.836 1.858 -0.046 1.772 1.754 1.784 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 57 6.834 1.858 -0.046 1.771 1.755 1.781 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.837 1.858 -0.046 1.773 1.754 1.784 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 59 6.835 1.858 -0.046 1.771 1.756 1.781 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.820 1.859 -0.044 1.763 1.743 1.779 -0.103 -0.106 -0.106 0.008 0.006 0.006 0.008 0.006 62 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.843 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 72 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.870 -0.051 1.762 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 -0.108 -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 -0.083 -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 2.696 1.453 0.009 0.220 0.398 0.264 0.040 0.007 0.020 0.049 0.056 0.064 0.046 0.068 mulliken: Qtot = 867.000 cgvc: Finished line minimization 41. Mean atomic displacement = 0.0116 * Maximum dynamic memory allocated = 975 MB siesta: ============================== Begin CG move = 111 ============================== outcoor: Atomic coordinates (fractional): 1.00435450 0.65790437 0.38018099 1 1 Zn 0.50508637 0.66024668 0.37697787 1 2 Zn 1.01149242 0.33126850 0.37974415 1 3 Zn 0.49108566 0.32949162 0.37718176 1 4 Zn 1.00535933 0.99488520 0.37685215 1 5 Zn 0.50433661 0.99523671 0.38000811 1 6 Zn 0.68940051 0.63743023 0.39140212 2 7 O 0.18621094 0.65944642 0.38767826 2 8 O 0.67843830 0.34960359 0.39039229 2 9 O 0.19372745 0.32936920 0.38646141 2 10 O 0.68467401 0.99453975 0.39218182 2 11 O 0.18640327 0.99751516 0.38709116 2 12 O 0.23528491 0.16104197 0.35259627 1 13 Zn 0.43292036 0.15918151 0.35145785 2 14 O 0.73561168 0.82841275 0.35914794 1 15 Zn 0.92754362 0.82497303 0.35350928 2 16 O 0.23544608 0.82797734 0.35577611 1 17 Zn 0.43321684 0.82788723 0.35327096 2 18 O 0.73620395 0.49377776 0.34139959 1 19 Zn 0.92793076 0.49418084 0.34952875 2 20 O 0.23462989 0.49674101 0.35253678 1 21 Zn 0.43166644 0.49766481 0.34936653 2 22 O 0.73544355 0.16161557 0.35927767 1 23 Zn 0.92769712 0.16577905 0.35373066 2 24 O 0.49335507 0.16103602 0.28613584 1 25 Zn 0.98573835 0.82826424 0.28668511 1 26 Zn 0.48536821 0.82933476 0.28645405 1 27 Zn 0.98719581 0.49519242 0.28333959 1 28 Zn 0.47588520 0.49535427 0.28293576 1 29 Zn 0.98472620 0.16138766 0.28657931 1 30 Zn 0.17859371 0.16153615 0.28719572 2 31 O 0.68074880 0.82825068 0.29238519 2 32 O 0.18120202 0.82878088 0.28882358 2 33 O 0.67313949 0.49745339 0.28156882 2 34 O 0.18163475 0.49533908 0.28661802 2 35 O 0.68614751 0.16457556 0.29195706 2 36 O 0.23537984 0.99449054 0.25238405 1 37 Zn 0.43208187 0.99589509 0.25275284 2 38 O 0.73521862 0.67209727 0.25171812 1 39 Zn 0.92864642 0.66399163 0.25214300 2 40 O 0.23465415 0.66354977 0.25216027 1 41 Zn 0.42934463 0.66626397 0.25196202 2 42 O 0.73554255 0.32439179 0.25164917 1 43 Zn 0.92930880 0.32674661 0.25227759 2 44 O 0.23483673 0.32716608 0.25205805 1 45 Zn 0.43010004 0.32441936 0.25208470 2 46 O 0.73487462 0.99492858 0.25484005 1 47 Zn 0.92869731 0.99469906 0.25294654 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 0.75629930 0.48662837 0.42780705 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 0.4326 D Electric field for dipole correction = -0.000000 -0.000000 -0.000208 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.5286 -92231.4911 -92231.4995 0.0320 -3.5416 Dipole moment in unit cell = 0.0000 0.0000 0.7691 D Electric field for dipole correction = -0.000000 -0.000000 -0.000371 Ry/Bohr/e siesta: 2 -92231.5378 -92231.5204 -92231.5287 0.0179 -3.5267 Dipole moment in unit cell = 0.0000 0.0000 0.5809 D Electric field for dipole correction = -0.000000 -0.000000 -0.000280 Ry/Bohr/e siesta: 3 -92231.5265 -92231.5072 -92231.5155 0.0164 -3.5337 Dipole moment in unit cell = 0.0000 0.0000 0.4689 D Electric field for dipole correction = -0.000000 -0.000000 -0.000226 Ry/Bohr/e siesta: 4 -92231.5264 -92231.5152 -92231.5236 0.0084 -3.5297 Dipole moment in unit cell = 0.0000 0.0000 0.4441 D Electric field for dipole correction = -0.000000 -0.000000 -0.000214 Ry/Bohr/e siesta: 5 -92231.5264 -92231.5163 -92231.5246 0.0076 -3.5298 Dipole moment in unit cell = 0.0000 0.0000 0.4981 D Electric field for dipole correction = -0.000000 -0.000000 -0.000240 Ry/Bohr/e siesta: 6 -92231.5257 -92231.5224 -92231.5307 0.0018 -3.5382 Dipole moment in unit cell = 0.0000 0.0000 0.4873 D Electric field for dipole correction = -0.000000 -0.000000 -0.000235 Ry/Bohr/e siesta: 7 -92231.5257 -92231.5224 -92231.5307 0.0020 -3.5378 Dipole moment in unit cell = 0.0000 0.0000 0.4769 D Electric field for dipole correction = -0.000000 -0.000000 -0.000230 Ry/Bohr/e siesta: 8 -92231.5255 -92231.5244 -92231.5328 0.0008 -3.5356 Dipole moment in unit cell = 0.0000 0.0000 0.4803 D Electric field for dipole correction = -0.000000 -0.000000 -0.000232 Ry/Bohr/e siesta: 9 -92231.5255 -92231.5245 -92231.5328 0.0008 -3.5357 Dipole moment in unit cell = 0.0000 0.0000 0.4793 D Electric field for dipole correction = -0.000000 -0.000000 -0.000231 Ry/Bohr/e siesta: 10 -92231.5255 -92231.5250 -92231.5333 0.0004 -3.5361 Dipole moment in unit cell = 0.0000 0.0000 0.4781 D Electric field for dipole correction = -0.000000 -0.000000 -0.000230 Ry/Bohr/e siesta: E_KS(eV) = -92231.5252 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.613508 -4.784941 -0.193099 ---------------------------------------- Max 1.381824 Res 0.350641 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.193222 constrained Stress-tensor-Voigt (kbar): -20.99 -29.30 -14.02 -0.07 -0.61 0.98 (Free)E + p*V (eV/cell) -92190.8582 Target enthalpy (eV/cell) -92231.5335 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 11.252 0.482 0.209 1.978 1.979 1.974 1.976 1.970 0.008 0.005 0.003 0.005 0.008 0.232 0.189 0.235 2 11.209 0.482 0.208 1.976 1.979 1.975 1.978 1.974 0.007 0.005 0.003 0.003 0.009 0.237 0.161 0.214 3 11.267 0.496 0.206 1.978 1.980 1.974 1.975 1.969 0.008 0.004 0.003 0.006 0.008 0.231 0.190 0.238 4 11.199 0.479 0.203 1.977 1.977 1.976 1.981 1.973 0.007 0.005 0.002 0.003 0.008 0.235 0.159 0.213 5 11.226 0.475 0.209 1.978 1.982 1.971 1.982 1.970 0.007 0.003 0.001 0.002 0.008 0.233 0.175 0.228 6 11.207 0.465 0.210 1.980 1.980 1.975 1.979 1.972 0.006 0.004 0.002 0.003 0.008 0.231 0.175 0.218 13 11.211 0.366 0.229 1.983 1.973 1.977 1.982 1.973 0.002 0.006 0.007 0.004 0.005 0.243 0.243 0.217 15 11.225 0.414 0.206 1.982 1.976 1.977 1.983 1.973 0.004 0.006 0.007 0.005 0.006 0.224 0.237 0.225 17 11.216 0.382 0.220 1.982 1.974 1.978 1.983 1.973 0.003 0.006 0.007 0.003 0.006 0.242 0.242 0.215 19 11.208 0.371 0.267 1.985 1.977 1.963 1.974 1.976 0.004 0.008 0.005 0.007 0.005 0.211 0.219 0.236 21 11.215 0.365 0.230 1.983 1.973 1.977 1.982 1.973 0.002 0.006 0.007 0.003 0.005 0.244 0.244 0.219 23 11.219 0.417 0.201 1.982 1.976 1.977 1.983 1.973 0.004 0.006 0.007 0.005 0.006 0.224 0.235 0.222 25 11.214 0.395 0.215 1.981 1.975 1.977 1.979 1.975 0.004 0.005 0.006 0.005 0.006 0.237 0.226 0.228 26 11.217 0.406 0.205 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.005 0.006 0.235 0.225 0.229 27 11.213 0.398 0.212 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.007 0.004 0.006 0.237 0.225 0.226 28 11.211 0.387 0.218 1.981 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.236 0.225 0.230 29 11.188 0.364 0.229 1.982 1.973 1.976 1.982 1.974 0.004 0.006 0.006 0.003 0.006 0.237 0.224 0.222 30 11.209 0.397 0.208 1.982 1.974 1.977 1.981 1.975 0.005 0.005 0.006 0.005 0.006 0.235 0.225 0.227 37 11.208 0.409 0.200 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.228 0.231 0.223 39 11.201 0.387 0.214 1.982 1.976 1.975 1.980 1.976 0.004 0.006 0.006 0.005 0.006 0.225 0.233 0.226 41 11.205 0.391 0.210 1.983 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.006 0.231 0.232 0.224 43 11.198 0.381 0.217 1.982 1.976 1.975 1.981 1.975 0.004 0.006 0.006 0.005 0.006 0.224 0.233 0.227 45 11.200 0.388 0.212 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.230 0.231 0.223 47 11.236 0.446 0.184 1.984 1.975 1.976 1.982 1.975 0.004 0.006 0.007 0.005 0.006 0.226 0.233 0.227 49 11.178 0.344 0.235 1.980 1.975 1.977 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.225 50 11.173 0.335 0.239 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.228 0.225 51 11.170 0.331 0.241 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.227 0.224 52 11.173 0.335 0.239 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.228 0.225 53 11.171 0.332 0.241 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.228 0.224 54 11.173 0.344 0.234 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.227 0.223 61 11.152 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 0.229 63 11.156 0.311 0.251 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.228 0.229 65 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 67 11.148 0.305 0.254 1.980 1.975 1.974 1.979 1.974 0.005 0.006 0.006 0.005 0.006 0.226 0.226 0.229 69 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 71 11.154 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 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 1.981 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 0.481 0.191 1.981 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 6.726 1.840 -0.029 1.751 1.734 1.673 -0.103 -0.091 -0.075 0.007 0.006 0.004 0.005 0.005 8 6.779 1.883 -0.046 1.705 1.852 1.650 -0.084 -0.135 -0.078 0.007 0.006 0.006 0.006 0.006 9 6.734 1.837 -0.029 1.756 1.738 1.679 -0.103 -0.092 -0.078 0.007 0.005 0.004 0.005 0.005 10 6.777 1.888 -0.048 1.708 1.849 1.644 -0.084 -0.133 -0.079 0.008 0.006 0.006 0.006 0.006 11 6.777 1.888 -0.048 1.667 1.873 1.666 -0.080 -0.140 -0.079 0.007 0.006 0.006 0.006 0.005 12 6.781 1.885 -0.047 1.703 1.859 1.648 -0.084 -0.137 -0.078 0.007 0.006 0.006 0.006 0.005 14 6.813 1.875 -0.051 1.721 1.734 1.805 -0.092 -0.100 -0.115 0.009 0.007 0.006 0.008 0.007 16 6.807 1.872 -0.049 1.736 1.747 1.775 -0.098 -0.103 -0.106 0.008 0.006 0.005 0.008 0.007 18 6.806 1.874 -0.050 1.719 1.737 1.794 -0.091 -0.100 -0.112 0.008 0.006 0.005 0.008 0.007 20 6.776 1.875 -0.050 1.750 1.723 1.744 -0.100 -0.099 -0.100 0.007 0.006 0.006 0.008 0.006 22 6.818 1.872 -0.051 1.730 1.731 1.812 -0.095 -0.100 -0.116 0.008 0.007 0.005 0.009 0.006 24 6.802 1.871 -0.048 1.734 1.747 1.769 -0.097 -0.103 -0.105 0.008 0.006 0.005 0.008 0.007 31 6.804 1.862 -0.043 1.765 1.740 1.758 -0.103 -0.104 -0.103 0.007 0.006 0.006 0.008 0.005 32 6.785 1.864 -0.042 1.763 1.705 1.767 -0.102 -0.099 -0.104 0.007 0.005 0.006 0.008 0.005 33 6.792 1.863 -0.042 1.759 1.734 1.752 -0.100 -0.103 -0.102 0.007 0.006 0.006 0.007 0.005 34 6.816 1.861 -0.045 1.774 1.721 1.783 -0.109 -0.093 -0.110 0.008 0.006 0.006 0.008 0.006 35 6.805 1.864 -0.044 1.761 1.742 1.761 -0.102 -0.104 -0.106 0.007 0.006 0.006 0.008 0.006 36 6.789 1.866 -0.043 1.763 1.713 1.764 -0.103 -0.100 -0.102 0.007 0.006 0.006 0.008 0.005 38 6.807 1.861 -0.043 1.752 1.745 1.766 -0.098 -0.102 -0.107 0.007 0.006 0.006 0.008 0.006 40 6.815 1.860 -0.043 1.754 1.755 1.767 -0.101 -0.105 -0.106 0.008 0.006 0.006 0.008 0.006 42 6.820 1.860 -0.045 1.750 1.753 1.781 -0.100 -0.104 -0.110 0.008 0.006 0.006 0.008 0.006 44 6.816 1.860 -0.044 1.754 1.756 1.770 -0.101 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 46 6.816 1.860 -0.044 1.749 1.752 1.776 -0.099 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 48 6.807 1.861 -0.043 1.756 1.746 1.763 -0.101 -0.104 -0.105 0.007 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 6.836 1.858 -0.046 1.772 1.754 1.784 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 57 6.834 1.858 -0.046 1.771 1.755 1.781 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.837 1.858 -0.046 1.772 1.754 1.784 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 59 6.835 1.858 -0.046 1.771 1.756 1.781 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.819 1.859 -0.044 1.763 1.743 1.779 -0.103 -0.106 -0.106 0.008 0.006 0.006 0.008 0.006 62 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.843 1.860 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.843 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 72 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.870 -0.051 1.762 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 -0.108 -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 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 97 2.695 1.457 0.009 0.219 0.396 0.264 0.040 0.007 0.020 0.049 0.056 0.064 0.046 0.068 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 975 MB siesta: ============================== Begin CG move = 112 ============================== outcoor: Atomic coordinates (fractional): 1.00434865 0.65789397 0.38020882 1 1 Zn 0.50508813 0.66025479 0.37697742 1 2 Zn 1.01147589 0.33125364 0.37975569 1 3 Zn 0.49099696 0.32945989 0.37717868 1 4 Zn 1.00539348 0.99489635 0.37685836 1 5 Zn 0.50433331 0.99524630 0.38000422 1 6 Zn 0.68948065 0.63739772 0.39140359 2 7 O 0.18616751 0.65946633 0.38768963 2 8 O 0.67839617 0.34957582 0.39036205 2 9 O 0.19377795 0.32937144 0.38641161 2 10 O 0.68471623 0.99461144 0.39216646 2 11 O 0.18638933 0.99749567 0.38711380 2 12 O 0.23528332 0.16102409 0.35259227 1 13 Zn 0.43293021 0.15918621 0.35143907 2 14 O 0.73562635 0.82841606 0.35914440 1 15 Zn 0.92754577 0.82496459 0.35349791 2 16 O 0.23541232 0.82798167 0.35577335 1 17 Zn 0.43322824 0.82786841 0.35328063 2 18 O 0.73622812 0.49376841 0.34139443 1 19 Zn 0.92795032 0.49411957 0.34955797 2 20 O 0.23464882 0.49679613 0.35253349 1 21 Zn 0.43168388 0.49767660 0.34936711 2 22 O 0.73549376 0.16166377 0.35927164 1 23 Zn 0.92776531 0.16584715 0.35373056 2 24 O 0.49335862 0.16102577 0.28608314 1 25 Zn 0.98575184 0.82826174 0.28667976 1 26 Zn 0.48535673 0.82930694 0.28646042 1 27 Zn 0.98719909 0.49519346 0.28333617 1 28 Zn 0.47607567 0.49535233 0.28293511 1 29 Zn 0.98473630 0.16139143 0.28658098 1 30 Zn 0.17861704 0.16151968 0.28719242 2 31 O 0.68072544 0.82825286 0.29237916 2 32 O 0.18119264 0.82877397 0.28882304 2 33 O 0.67317541 0.49748427 0.28155778 2 34 O 0.18163183 0.49534466 0.28662021 2 35 O 0.68614413 0.16455863 0.29192861 2 36 O 0.23539068 0.99449524 0.25238527 1 37 Zn 0.43208850 0.99584144 0.25274726 2 38 O 0.73521898 0.67210427 0.25171806 1 39 Zn 0.92867039 0.66398788 0.25214520 2 40 O 0.23465999 0.66354328 0.25216217 1 41 Zn 0.42934677 0.66623370 0.25196034 2 42 O 0.73556707 0.32440609 0.25164340 1 43 Zn 0.92933222 0.32674318 0.25226949 2 44 O 0.23484236 0.32717067 0.25205753 1 45 Zn 0.43008771 0.32443820 0.25207527 2 46 O 0.73487138 0.99493169 0.25483570 1 47 Zn 0.92868516 0.99468987 0.25294794 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 0.75630504 0.48652231 0.42778968 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) Dipole moment in unit cell = 0.0000 0.0000 0.4839 D Electric field for dipole correction = -0.000000 -0.000000 -0.000233 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.5256 -92231.5276 -92231.5359 0.0010 -3.5355 Dipole moment in unit cell = 0.0000 0.0000 0.4580 D Electric field for dipole correction = -0.000000 -0.000000 -0.000221 Ry/Bohr/e siesta: 2 -92231.5256 -92231.5255 -92231.5338 0.0014 -3.5368 Dipole moment in unit cell = 0.0000 0.0000 0.4745 D Electric field for dipole correction = -0.000000 -0.000000 -0.000229 Ry/Bohr/e siesta: 3 -92231.5256 -92231.5268 -92231.5351 0.0006 -3.5360 Dipole moment in unit cell = 0.0000 0.0000 0.4829 D Electric field for dipole correction = -0.000000 -0.000000 -0.000233 Ry/Bohr/e siesta: 4 -92231.5255 -92231.5262 -92231.5345 0.0003 -3.5363 Dipole moment in unit cell = 0.0000 0.0000 0.4826 D Electric field for dipole correction = -0.000000 -0.000000 -0.000233 Ry/Bohr/e siesta: E_KS(eV) = -92231.5260 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.576580 -4.772793 -0.174788 ---------------------------------------- Max 1.381863 Res 0.350465 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.186849 constrained Stress-tensor-Voigt (kbar): -20.98 -29.32 -14.03 -0.08 -0.61 0.98 (Free)E + p*V (eV/cell) -92190.8448 Target enthalpy (eV/cell) -92231.5343 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 11.252 0.482 0.209 1.978 1.979 1.974 1.976 1.970 0.008 0.005 0.003 0.005 0.008 0.232 0.189 0.235 2 11.209 0.482 0.208 1.976 1.979 1.975 1.978 1.974 0.007 0.005 0.003 0.003 0.009 0.237 0.161 0.214 3 11.267 0.496 0.206 1.978 1.980 1.974 1.975 1.969 0.008 0.004 0.003 0.006 0.008 0.231 0.190 0.238 4 11.199 0.479 0.203 1.977 1.977 1.976 1.981 1.973 0.007 0.005 0.002 0.003 0.008 0.235 0.159 0.213 5 11.226 0.475 0.209 1.978 1.982 1.971 1.982 1.970 0.007 0.003 0.001 0.002 0.008 0.233 0.175 0.228 6 11.207 0.465 0.210 1.980 1.980 1.975 1.979 1.972 0.006 0.004 0.002 0.003 0.008 0.231 0.175 0.218 13 11.211 0.366 0.229 1.983 1.973 1.977 1.982 1.973 0.002 0.006 0.007 0.004 0.005 0.243 0.243 0.217 15 11.225 0.414 0.205 1.982 1.976 1.977 1.983 1.973 0.004 0.006 0.007 0.005 0.006 0.224 0.237 0.226 17 11.216 0.382 0.220 1.982 1.974 1.978 1.983 1.973 0.003 0.006 0.007 0.003 0.006 0.242 0.242 0.215 19 11.208 0.371 0.267 1.985 1.977 1.963 1.974 1.976 0.004 0.008 0.005 0.007 0.005 0.211 0.219 0.236 21 11.215 0.365 0.230 1.983 1.973 1.977 1.982 1.973 0.002 0.006 0.007 0.004 0.005 0.244 0.244 0.219 23 11.219 0.417 0.201 1.982 1.976 1.977 1.983 1.973 0.004 0.006 0.007 0.005 0.006 0.224 0.235 0.222 25 11.214 0.395 0.215 1.981 1.975 1.977 1.979 1.975 0.004 0.005 0.006 0.005 0.006 0.237 0.226 0.228 26 11.217 0.406 0.205 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.005 0.006 0.235 0.225 0.229 27 11.212 0.398 0.212 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.007 0.004 0.006 0.237 0.225 0.226 28 11.211 0.387 0.218 1.981 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.236 0.225 0.230 29 11.188 0.364 0.229 1.982 1.973 1.976 1.982 1.974 0.004 0.006 0.006 0.003 0.006 0.237 0.224 0.222 30 11.209 0.397 0.208 1.982 1.974 1.977 1.981 1.975 0.005 0.005 0.006 0.005 0.006 0.235 0.225 0.227 37 11.208 0.409 0.200 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.228 0.231 0.223 39 11.201 0.387 0.215 1.982 1.976 1.975 1.980 1.976 0.004 0.006 0.006 0.005 0.006 0.225 0.233 0.226 41 11.205 0.391 0.210 1.983 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.006 0.231 0.232 0.224 43 11.198 0.381 0.217 1.982 1.976 1.975 1.981 1.975 0.004 0.006 0.006 0.005 0.006 0.224 0.233 0.227 45 11.200 0.388 0.212 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.230 0.231 0.223 47 11.236 0.446 0.184 1.984 1.975 1.976 1.982 1.975 0.004 0.006 0.007 0.005 0.006 0.226 0.233 0.227 49 11.178 0.344 0.235 1.980 1.975 1.977 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.225 50 11.173 0.335 0.239 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.228 0.225 51 11.170 0.331 0.241 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.227 0.224 52 11.173 0.335 0.239 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.228 0.225 53 11.171 0.332 0.241 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.228 0.224 54 11.173 0.344 0.234 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.227 0.223 61 11.152 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 0.229 63 11.156 0.311 0.251 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.228 0.229 65 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 67 11.148 0.305 0.254 1.980 1.975 1.974 1.979 1.974 0.005 0.006 0.006 0.005 0.006 0.226 0.226 0.229 69 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 71 11.154 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 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 1.981 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 6.726 1.840 -0.029 1.751 1.734 1.673 -0.103 -0.091 -0.075 0.007 0.006 0.004 0.005 0.005 8 6.779 1.883 -0.046 1.705 1.852 1.650 -0.084 -0.134 -0.078 0.007 0.006 0.006 0.006 0.006 9 6.735 1.837 -0.029 1.756 1.738 1.679 -0.103 -0.092 -0.078 0.007 0.005 0.004 0.005 0.005 10 6.777 1.888 -0.048 1.708 1.850 1.644 -0.084 -0.133 -0.079 0.008 0.006 0.006 0.006 0.006 11 6.777 1.888 -0.048 1.667 1.873 1.666 -0.080 -0.140 -0.079 0.007 0.006 0.006 0.006 0.005 12 6.781 1.886 -0.047 1.703 1.859 1.648 -0.084 -0.137 -0.078 0.007 0.006 0.006 0.006 0.005 14 6.813 1.875 -0.051 1.721 1.734 1.805 -0.092 -0.100 -0.115 0.009 0.006 0.006 0.008 0.007 16 6.807 1.872 -0.049 1.736 1.747 1.775 -0.098 -0.103 -0.106 0.008 0.006 0.005 0.008 0.007 18 6.806 1.874 -0.050 1.719 1.737 1.794 -0.091 -0.100 -0.112 0.008 0.006 0.005 0.008 0.007 20 6.776 1.875 -0.050 1.750 1.723 1.744 -0.100 -0.099 -0.100 0.007 0.006 0.006 0.008 0.006 22 6.818 1.872 -0.051 1.730 1.731 1.812 -0.095 -0.100 -0.116 0.008 0.007 0.005 0.009 0.006 24 6.802 1.871 -0.048 1.734 1.747 1.769 -0.097 -0.103 -0.105 0.008 0.006 0.005 0.008 0.007 31 6.804 1.862 -0.043 1.765 1.740 1.758 -0.103 -0.104 -0.103 0.007 0.006 0.006 0.008 0.005 32 6.785 1.864 -0.042 1.763 1.705 1.767 -0.102 -0.099 -0.104 0.007 0.005 0.006 0.008 0.005 33 6.792 1.863 -0.042 1.759 1.734 1.752 -0.100 -0.103 -0.102 0.007 0.006 0.006 0.007 0.005 34 6.817 1.861 -0.045 1.775 1.721 1.783 -0.109 -0.093 -0.110 0.008 0.006 0.006 0.008 0.006 35 6.805 1.864 -0.044 1.761 1.742 1.761 -0.102 -0.104 -0.106 0.007 0.006 0.006 0.008 0.006 36 6.789 1.866 -0.043 1.762 1.713 1.763 -0.103 -0.100 -0.102 0.007 0.006 0.006 0.008 0.005 38 6.807 1.861 -0.043 1.752 1.745 1.766 -0.098 -0.102 -0.107 0.007 0.006 0.006 0.008 0.006 40 6.815 1.860 -0.043 1.754 1.755 1.767 -0.101 -0.105 -0.106 0.008 0.006 0.006 0.008 0.006 42 6.820 1.860 -0.045 1.750 1.753 1.781 -0.100 -0.104 -0.110 0.008 0.006 0.006 0.008 0.006 44 6.816 1.860 -0.044 1.754 1.756 1.770 -0.101 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 46 6.816 1.860 -0.044 1.749 1.753 1.776 -0.099 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 48 6.807 1.861 -0.043 1.756 1.746 1.763 -0.101 -0.104 -0.105 0.007 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 6.836 1.858 -0.046 1.772 1.754 1.784 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 57 6.834 1.858 -0.046 1.771 1.755 1.781 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.837 1.858 -0.046 1.772 1.754 1.784 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 59 6.835 1.858 -0.046 1.771 1.756 1.781 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.819 1.859 -0.044 1.763 1.743 1.779 -0.103 -0.106 -0.106 0.008 0.006 0.006 0.008 0.006 62 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.843 1.860 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.843 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 72 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.870 -0.051 1.762 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 -0.108 -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 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 97 2.695 1.456 0.009 0.219 0.396 0.264 0.040 0.007 0.020 0.049 0.056 0.064 0.046 0.068 mulliken: Qtot = 867.000 cgvc: Finished line minimization 42. Mean atomic displacement = 0.0107 * Maximum dynamic memory allocated = 975 MB siesta: ============================== Begin CG move = 113 ============================== outcoor: Atomic coordinates (fractional): 1.00469186 0.65813973 0.37997320 1 1 Zn 0.50473320 0.66069694 0.37697729 1 2 Zn 1.01111202 0.33110648 0.38004755 1 3 Zn 0.49324241 0.32955100 0.37712079 1 4 Zn 1.00562746 0.99509267 0.37684875 1 5 Zn 0.50415758 0.99460749 0.38017540 1 6 Zn 0.68909385 0.63714468 0.39141952 2 7 O 0.18625901 0.65959802 0.38752098 2 8 O 0.67957553 0.34975127 0.39064907 2 9 O 0.19361638 0.32898339 0.38689433 2 10 O 0.68459839 0.99441145 0.39229970 2 11 O 0.18594326 0.99686929 0.38695706 2 12 O 0.23520264 0.16108938 0.35269651 1 13 Zn 0.43297372 0.15946634 0.35191749 2 14 O 0.73594297 0.82815617 0.35902384 1 15 Zn 0.92721759 0.82536020 0.35352172 2 16 O 0.23523306 0.82794233 0.35573776 1 17 Zn 0.43319466 0.82801969 0.35319874 2 18 O 0.73588294 0.49432203 0.34153072 1 19 Zn 0.92764248 0.49369575 0.34940169 2 20 O 0.23480118 0.49608691 0.35256561 1 21 Zn 0.43144068 0.49739909 0.34940255 2 22 O 0.73534936 0.16151206 0.35913699 1 23 Zn 0.92745952 0.16554132 0.35375170 2 24 O 0.49333493 0.16114032 0.28632930 1 25 Zn 0.98578226 0.82814254 0.28668216 1 26 Zn 0.48527250 0.82954970 0.28647761 1 27 Zn 0.98704632 0.49517758 0.28331452 1 28 Zn 0.47486415 0.49523071 0.28294573 1 29 Zn 0.98445450 0.16168652 0.28661135 1 30 Zn 0.17849284 0.16158162 0.28729349 2 31 O 0.68099720 0.82794082 0.29247427 2 32 O 0.18111910 0.82882360 0.28888172 2 33 O 0.67199814 0.49705916 0.28159626 2 34 O 0.18187342 0.49524588 0.28664480 2 35 O 0.68609852 0.16470628 0.29219434 2 36 O 0.23556796 0.99453048 0.25240441 1 37 Zn 0.43222352 0.99639296 0.25290126 2 38 O 0.73494744 0.67162191 0.25178847 1 39 Zn 0.92861337 0.66394019 0.25225636 2 40 O 0.23451538 0.66386359 0.25217007 1 41 Zn 0.42887426 0.66663823 0.25186517 2 42 O 0.73521402 0.32447425 0.25173281 1 43 Zn 0.92897311 0.32701260 0.25224989 2 44 O 0.23514210 0.32691085 0.25201431 1 45 Zn 0.43001361 0.32354743 0.25216388 2 46 O 0.73461300 0.99497026 0.25494918 1 47 Zn 0.92871735 0.99461133 0.25295905 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 0.75643815 0.48811477 0.42804808 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 0.3944 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 -92231.5388 -92231.4872 -92231.4955 0.0340 -3.5424 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: 2 -92231.5545 -92231.5317 -92231.5401 0.0228 -3.5410 Dipole moment in unit cell = 0.0000 0.0000 0.6344 D Electric field for dipole correction = -0.000000 -0.000000 -0.000306 Ry/Bohr/e siesta: 3 -92231.5380 -92231.5066 -92231.5149 0.0201 -3.5393 Dipole moment in unit cell = 0.0000 0.0000 0.4819 D Electric field for dipole correction = -0.000000 -0.000000 -0.000232 Ry/Bohr/e siesta: 4 -92231.5372 -92231.5182 -92231.5265 0.0122 -3.5328 Dipole moment in unit cell = 0.0000 0.0000 0.4407 D Electric field for dipole correction = -0.000000 -0.000000 -0.000212 Ry/Bohr/e siesta: 5 -92231.5380 -92231.5290 -92231.5373 0.0046 -3.5290 Dipole moment in unit cell = 0.0000 0.0000 0.4829 D Electric field for dipole correction = -0.000000 -0.000000 -0.000233 Ry/Bohr/e siesta: 6 -92231.5369 -92231.5344 -92231.5428 0.0014 -3.5400 Dipole moment in unit cell = 0.0000 0.0000 0.4687 D Electric field for dipole correction = -0.000000 -0.000000 -0.000226 Ry/Bohr/e siesta: 7 -92231.5370 -92231.5346 -92231.5429 0.0013 -3.5398 Dipole moment in unit cell = 0.0000 0.0000 0.4592 D Electric field for dipole correction = -0.000000 -0.000000 -0.000221 Ry/Bohr/e siesta: 8 -92231.5367 -92231.5357 -92231.5441 0.0005 -3.5382 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: E_KS(eV) = -92231.5357 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.966334 -4.744725 -0.344090 ---------------------------------------- Max 1.382018 Res 0.351148 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.201319 constrained Stress-tensor-Voigt (kbar): -21.01 -29.09 -13.81 -0.04 -0.61 0.97 (Free)E + p*V (eV/cell) -92191.1177 Target enthalpy (eV/cell) -92231.5441 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 11.254 0.484 0.208 1.978 1.979 1.974 1.976 1.969 0.008 0.004 0.003 0.005 0.008 0.232 0.189 0.236 2 11.209 0.482 0.208 1.976 1.979 1.975 1.978 1.974 0.007 0.005 0.003 0.003 0.009 0.237 0.161 0.214 3 11.269 0.499 0.205 1.978 1.980 1.974 1.975 1.969 0.008 0.004 0.003 0.006 0.008 0.231 0.190 0.238 4 11.199 0.477 0.204 1.977 1.977 1.975 1.981 1.973 0.007 0.005 0.002 0.003 0.009 0.235 0.160 0.213 5 11.224 0.471 0.210 1.978 1.982 1.971 1.982 1.970 0.007 0.003 0.002 0.002 0.008 0.233 0.176 0.227 6 11.207 0.464 0.210 1.980 1.980 1.975 1.979 1.972 0.006 0.004 0.002 0.003 0.008 0.231 0.175 0.218 13 11.212 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 0.217 15 11.225 0.413 0.206 1.982 1.976 1.977 1.983 1.973 0.004 0.006 0.007 0.005 0.006 0.224 0.237 0.226 17 11.214 0.378 0.223 1.982 1.974 1.978 1.983 1.972 0.003 0.006 0.007 0.003 0.005 0.242 0.242 0.215 19 11.208 0.371 0.267 1.985 1.977 1.963 1.974 1.976 0.003 0.008 0.005 0.007 0.005 0.211 0.219 0.236 21 11.216 0.368 0.229 1.984 1.973 1.977 1.982 1.973 0.002 0.006 0.007 0.004 0.005 0.244 0.243 0.219 23 11.219 0.415 0.202 1.982 1.976 1.977 1.983 1.973 0.004 0.006 0.007 0.005 0.006 0.224 0.235 0.222 25 11.214 0.394 0.216 1.981 1.975 1.977 1.979 1.975 0.004 0.005 0.006 0.005 0.006 0.237 0.226 0.227 26 11.216 0.405 0.206 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.005 0.006 0.235 0.225 0.229 27 11.213 0.399 0.212 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.007 0.004 0.006 0.237 0.225 0.225 28 11.210 0.387 0.218 1.981 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.236 0.226 0.230 29 11.190 0.366 0.227 1.982 1.973 1.976 1.982 1.974 0.004 0.006 0.006 0.003 0.006 0.237 0.224 0.222 30 11.210 0.399 0.207 1.982 1.974 1.977 1.981 1.975 0.005 0.005 0.006 0.005 0.006 0.234 0.225 0.227 37 11.209 0.410 0.200 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.228 0.231 0.223 39 11.202 0.389 0.213 1.982 1.976 1.975 1.980 1.976 0.004 0.006 0.006 0.005 0.006 0.225 0.233 0.226 41 11.205 0.391 0.211 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 43 11.198 0.382 0.217 1.982 1.976 1.975 1.981 1.975 0.004 0.006 0.006 0.005 0.006 0.224 0.233 0.227 45 11.200 0.388 0.212 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.230 0.231 0.224 47 11.238 0.449 0.182 1.984 1.975 1.976 1.982 1.975 0.004 0.006 0.007 0.005 0.006 0.226 0.233 0.228 49 11.178 0.345 0.234 1.980 1.975 1.977 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.225 50 11.173 0.336 0.239 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.228 0.225 51 11.169 0.331 0.241 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.227 0.224 52 11.173 0.335 0.239 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.228 0.225 53 11.172 0.333 0.240 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.228 0.224 54 11.173 0.344 0.234 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.227 0.223 61 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.227 0.229 63 11.156 0.311 0.251 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.228 0.229 65 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 67 11.148 0.305 0.254 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.226 0.226 0.229 69 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 71 11.154 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 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 1.981 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 6.728 1.840 -0.030 1.754 1.733 1.674 -0.104 -0.091 -0.076 0.007 0.006 0.004 0.005 0.005 8 6.779 1.883 -0.046 1.705 1.853 1.650 -0.084 -0.135 -0.078 0.007 0.006 0.006 0.006 0.006 9 6.734 1.837 -0.029 1.757 1.737 1.677 -0.103 -0.092 -0.077 0.007 0.005 0.004 0.005 0.005 10 6.774 1.889 -0.048 1.708 1.847 1.643 -0.084 -0.133 -0.078 0.007 0.006 0.006 0.006 0.005 11 6.775 1.888 -0.048 1.667 1.872 1.665 -0.080 -0.140 -0.078 0.007 0.006 0.006 0.006 0.005 12 6.783 1.885 -0.047 1.704 1.860 1.649 -0.084 -0.138 -0.077 0.007 0.006 0.006 0.006 0.006 14 6.811 1.874 -0.051 1.720 1.736 1.803 -0.092 -0.100 -0.114 0.009 0.006 0.006 0.008 0.007 16 6.807 1.871 -0.049 1.737 1.749 1.774 -0.098 -0.104 -0.106 0.008 0.006 0.005 0.008 0.007 18 6.807 1.874 -0.050 1.720 1.736 1.795 -0.091 -0.100 -0.112 0.008 0.006 0.005 0.008 0.007 20 6.775 1.875 -0.049 1.750 1.723 1.743 -0.100 -0.099 -0.100 0.007 0.006 0.006 0.008 0.006 22 6.817 1.872 -0.051 1.730 1.731 1.810 -0.095 -0.100 -0.115 0.008 0.007 0.005 0.009 0.006 24 6.802 1.871 -0.048 1.735 1.746 1.769 -0.097 -0.103 -0.105 0.008 0.006 0.005 0.008 0.007 31 6.803 1.862 -0.043 1.765 1.739 1.757 -0.103 -0.103 -0.103 0.007 0.006 0.006 0.008 0.005 32 6.785 1.864 -0.042 1.762 1.705 1.768 -0.102 -0.098 -0.104 0.007 0.005 0.006 0.008 0.005 33 6.793 1.863 -0.042 1.760 1.734 1.752 -0.100 -0.103 -0.102 0.007 0.006 0.006 0.007 0.005 34 6.815 1.861 -0.045 1.774 1.721 1.782 -0.109 -0.093 -0.110 0.008 0.006 0.006 0.008 0.006 35 6.804 1.864 -0.044 1.761 1.741 1.761 -0.102 -0.103 -0.106 0.007 0.006 0.006 0.008 0.006 36 6.790 1.866 -0.043 1.764 1.713 1.764 -0.103 -0.100 -0.102 0.007 0.006 0.006 0.008 0.005 38 6.807 1.861 -0.043 1.752 1.745 1.766 -0.098 -0.102 -0.107 0.007 0.006 0.006 0.008 0.006 40 6.815 1.860 -0.043 1.754 1.755 1.767 -0.100 -0.105 -0.106 0.008 0.006 0.006 0.008 0.006 42 6.820 1.861 -0.045 1.749 1.753 1.781 -0.100 -0.104 -0.110 0.008 0.006 0.006 0.008 0.006 44 6.816 1.860 -0.044 1.754 1.756 1.769 -0.101 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 46 6.817 1.860 -0.044 1.749 1.753 1.776 -0.099 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 48 6.806 1.861 -0.043 1.756 1.746 1.762 -0.101 -0.103 -0.105 0.007 0.006 0.006 0.008 0.006 55 6.833 1.858 -0.045 1.770 1.754 1.780 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.836 1.858 -0.046 1.772 1.753 1.783 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 57 6.834 1.858 -0.046 1.771 1.755 1.781 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.836 1.858 -0.046 1.772 1.754 1.784 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 59 6.835 1.858 -0.046 1.771 1.756 1.781 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.819 1.859 -0.044 1.763 1.742 1.779 -0.103 -0.105 -0.105 0.008 0.006 0.006 0.008 0.006 62 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.843 1.859 -0.048 1.768 1.778 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.870 -0.051 1.763 1.720 1.813 -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 -0.108 -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 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 97 2.693 1.456 0.009 0.218 0.396 0.264 0.040 0.007 0.020 0.049 0.056 0.064 0.046 0.068 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 977 MB siesta: ============================== Begin CG move = 114 ============================== outcoor: Atomic coordinates (fractional): 1.00524101 0.65853295 0.37959620 1 1 Zn 0.50416530 0.66140439 0.37697710 1 2 Zn 1.01052984 0.33087102 0.38051454 1 3 Zn 0.49683512 0.32969677 0.37702815 1 4 Zn 1.00600184 0.99540679 0.37683338 1 5 Zn 0.50387641 0.99358541 0.38044930 1 6 Zn 0.68847497 0.63673981 0.39144500 2 7 O 0.18640540 0.65980873 0.38725115 2 8 O 0.68146251 0.35003199 0.39110832 2 9 O 0.19335787 0.32836252 0.38766667 2 10 O 0.68440984 0.99409146 0.39251288 2 11 O 0.18522955 0.99586709 0.38670627 2 12 O 0.23507355 0.16119385 0.35286329 1 13 Zn 0.43304334 0.15991455 0.35268296 2 14 O 0.73644955 0.82774035 0.35883095 1 15 Zn 0.92669252 0.82599319 0.35355982 2 16 O 0.23494624 0.82787938 0.35568080 1 17 Zn 0.43314095 0.82826173 0.35306770 2 18 O 0.73533066 0.49520783 0.34174877 1 19 Zn 0.92714994 0.49301764 0.34915164 2 20 O 0.23504495 0.49495217 0.35261700 1 21 Zn 0.43105156 0.49695507 0.34945927 2 22 O 0.73511833 0.16126932 0.35892154 1 23 Zn 0.92697024 0.16505198 0.35378552 2 24 O 0.49329703 0.16132359 0.28672316 1 25 Zn 0.98583093 0.82795181 0.28668599 1 26 Zn 0.48513775 0.82993812 0.28650511 1 27 Zn 0.98680190 0.49515217 0.28327988 1 28 Zn 0.47292572 0.49503612 0.28296272 1 29 Zn 0.98400362 0.16215868 0.28665994 1 30 Zn 0.17829411 0.16168072 0.28745521 2 31 O 0.68143201 0.82744155 0.29262644 2 32 O 0.18100142 0.82890302 0.28897561 2 33 O 0.67011452 0.49637897 0.28165782 2 34 O 0.18225998 0.49508783 0.28668415 2 35 O 0.68602556 0.16494253 0.29261952 2 36 O 0.23585160 0.99458686 0.25243503 1 37 Zn 0.43243955 0.99727539 0.25314766 2 38 O 0.73451296 0.67085013 0.25190114 1 39 Zn 0.92852214 0.66386388 0.25243422 2 40 O 0.23428400 0.66437608 0.25218269 1 41 Zn 0.42811824 0.66728549 0.25171291 2 42 O 0.73464914 0.32458332 0.25187589 1 43 Zn 0.92839854 0.32744369 0.25221853 2 44 O 0.23562168 0.32649513 0.25194515 1 45 Zn 0.42989504 0.32212219 0.25230566 2 46 O 0.73419961 0.99503197 0.25513074 1 47 Zn 0.92876886 0.99448566 0.25297684 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 0.75665111 0.49066270 0.42846151 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 0.3664 D Electric field for dipole correction = -0.000000 -0.000000 -0.000177 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.5084 -92231.4251 -92231.4334 0.0315 -3.5505 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: 2 -92231.5247 -92231.4963 -92231.5046 0.0228 -3.5249 Dipole moment in unit cell = 0.0000 0.0000 0.5995 D Electric field for dipole correction = -0.000000 -0.000000 -0.000289 Ry/Bohr/e siesta: 3 -92231.5065 -92231.4648 -92231.4731 0.0154 -3.5360 Dipole moment in unit cell = 0.0000 0.0000 0.4364 D Electric field for dipole correction = -0.000000 -0.000000 -0.000210 Ry/Bohr/e siesta: 4 -92231.5061 -92231.4839 -92231.4922 0.0073 -3.5306 Dipole moment in unit cell = 0.0000 0.0000 0.3977 D Electric field for dipole correction = -0.000000 -0.000000 -0.000192 Ry/Bohr/e siesta: 5 -92231.5059 -92231.4870 -92231.4954 0.0060 -3.5307 Dipole moment in unit cell = 0.0000 0.0000 0.4613 D Electric field for dipole correction = -0.000000 -0.000000 -0.000222 Ry/Bohr/e siesta: 6 -92231.5044 -92231.4990 -92231.5074 0.0020 -3.5456 Dipole moment in unit cell = 0.0000 0.0000 0.4425 D Electric field for dipole correction = -0.000000 -0.000000 -0.000213 Ry/Bohr/e siesta: 7 -92231.5044 -92231.4992 -92231.5075 0.0020 -3.5450 Dipole moment in unit cell = 0.0000 0.0000 0.4207 D Electric field for dipole correction = -0.000000 -0.000000 -0.000203 Ry/Bohr/e siesta: 8 -92231.5042 -92231.5024 -92231.5107 0.0007 -3.5422 Dipole moment in unit cell = 0.0000 0.0000 0.4263 D Electric field for dipole correction = -0.000000 -0.000000 -0.000205 Ry/Bohr/e siesta: 9 -92231.5041 -92231.5024 -92231.5107 0.0007 -3.5424 Dipole moment in unit cell = 0.0000 0.0000 0.4279 D Electric field for dipole correction = -0.000000 -0.000000 -0.000206 Ry/Bohr/e siesta: 10 -92231.5042 -92231.5033 -92231.5116 0.0003 -3.5422 Dipole moment in unit cell = 0.0000 0.0000 0.4313 D Electric field for dipole correction = -0.000000 -0.000000 -0.000208 Ry/Bohr/e siesta: E_KS(eV) = -92231.5033 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.070366 -4.681864 -0.745135 ---------------------------------------- Max 1.381667 Res 0.358937 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.423594 constrained Stress-tensor-Voigt (kbar): -21.06 -28.71 -13.52 0.03 -0.62 0.94 (Free)E + p*V (eV/cell) -92191.4835 Target enthalpy (eV/cell) -92231.5117 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 11.258 0.486 0.208 1.978 1.979 1.974 1.976 1.969 0.008 0.004 0.003 0.005 0.008 0.232 0.190 0.236 2 11.208 0.483 0.208 1.976 1.979 1.975 1.978 1.974 0.007 0.005 0.003 0.003 0.009 0.237 0.160 0.213 3 11.271 0.504 0.203 1.978 1.980 1.975 1.975 1.969 0.008 0.004 0.003 0.006 0.008 0.231 0.189 0.238 4 11.201 0.476 0.206 1.977 1.978 1.975 1.980 1.973 0.007 0.005 0.002 0.003 0.009 0.236 0.161 0.213 5 11.219 0.465 0.213 1.978 1.982 1.970 1.981 1.970 0.007 0.003 0.002 0.003 0.008 0.233 0.177 0.227 6 11.206 0.464 0.210 1.980 1.980 1.975 1.979 1.972 0.006 0.004 0.002 0.003 0.008 0.230 0.175 0.219 13 11.214 0.373 0.225 1.983 1.973 1.977 1.982 1.974 0.002 0.006 0.007 0.004 0.005 0.242 0.243 0.217 15 11.224 0.412 0.207 1.982 1.976 1.976 1.983 1.973 0.004 0.006 0.007 0.005 0.006 0.224 0.237 0.227 17 11.210 0.370 0.227 1.982 1.974 1.978 1.982 1.972 0.003 0.006 0.007 0.003 0.005 0.242 0.243 0.215 19 11.210 0.371 0.267 1.985 1.977 1.964 1.974 1.976 0.003 0.008 0.005 0.007 0.005 0.212 0.219 0.237 21 11.218 0.372 0.226 1.984 1.973 1.977 1.982 1.973 0.002 0.006 0.007 0.004 0.005 0.244 0.243 0.220 23 11.218 0.412 0.204 1.982 1.976 1.976 1.983 1.973 0.004 0.006 0.007 0.005 0.006 0.224 0.235 0.223 25 11.213 0.391 0.217 1.981 1.974 1.977 1.979 1.975 0.004 0.005 0.006 0.005 0.006 0.237 0.227 0.227 26 11.216 0.404 0.206 1.982 1.974 1.977 1.981 1.975 0.005 0.005 0.006 0.005 0.006 0.235 0.225 0.229 27 11.213 0.400 0.212 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.007 0.004 0.006 0.237 0.225 0.225 28 11.210 0.386 0.218 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.236 0.226 0.230 29 11.192 0.370 0.225 1.982 1.973 1.976 1.983 1.974 0.004 0.006 0.006 0.003 0.006 0.237 0.224 0.222 30 11.211 0.402 0.206 1.982 1.974 1.977 1.981 1.975 0.005 0.005 0.006 0.005 0.006 0.234 0.225 0.227 37 11.211 0.413 0.198 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.228 0.231 0.222 39 11.204 0.392 0.212 1.982 1.976 1.975 1.980 1.976 0.004 0.006 0.007 0.005 0.006 0.224 0.233 0.226 41 11.205 0.390 0.211 1.983 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.005 0.232 0.232 0.224 43 11.198 0.383 0.216 1.982 1.976 1.975 1.981 1.975 0.004 0.006 0.006 0.005 0.006 0.224 0.233 0.226 45 11.201 0.388 0.212 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.230 0.231 0.224 47 11.240 0.454 0.180 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 49 11.180 0.347 0.233 1.980 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.228 0.225 50 11.174 0.338 0.238 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.227 0.225 51 11.169 0.331 0.242 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.227 0.224 52 11.173 0.336 0.239 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.228 0.224 53 11.173 0.335 0.240 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.227 0.224 54 11.173 0.345 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 0.223 61 11.152 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.227 0.229 63 11.156 0.312 0.251 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.228 0.229 65 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 67 11.148 0.305 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.226 0.226 0.229 69 11.153 0.308 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 71 11.155 0.311 0.251 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 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 0.243 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 11.211 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 93 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 95 11.210 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.733 1.840 -0.030 1.759 1.733 1.676 -0.105 -0.091 -0.076 0.007 0.006 0.004 0.005 0.005 8 6.780 1.883 -0.046 1.705 1.855 1.649 -0.084 -0.135 -0.077 0.007 0.006 0.006 0.006 0.006 9 6.733 1.837 -0.029 1.758 1.736 1.675 -0.104 -0.092 -0.075 0.007 0.005 0.004 0.005 0.005 10 6.770 1.891 -0.048 1.708 1.841 1.641 -0.084 -0.132 -0.078 0.007 0.006 0.006 0.006 0.005 11 6.773 1.889 -0.048 1.666 1.869 1.664 -0.081 -0.139 -0.078 0.007 0.006 0.006 0.006 0.005 12 6.787 1.883 -0.047 1.706 1.863 1.650 -0.085 -0.138 -0.077 0.007 0.006 0.006 0.007 0.006 14 6.808 1.874 -0.050 1.717 1.738 1.799 -0.091 -0.100 -0.113 0.009 0.006 0.005 0.008 0.007 16 6.809 1.871 -0.049 1.738 1.751 1.772 -0.099 -0.104 -0.105 0.008 0.006 0.005 0.008 0.007 18 6.809 1.874 -0.051 1.721 1.736 1.798 -0.091 -0.100 -0.113 0.008 0.007 0.005 0.008 0.007 20 6.773 1.875 -0.049 1.750 1.722 1.742 -0.100 -0.099 -0.100 0.007 0.006 0.006 0.008 0.006 22 6.816 1.872 -0.051 1.731 1.732 1.807 -0.096 -0.100 -0.115 0.008 0.007 0.005 0.009 0.006 24 6.802 1.871 -0.048 1.737 1.745 1.769 -0.098 -0.103 -0.105 0.008 0.006 0.005 0.008 0.007 31 6.801 1.862 -0.043 1.765 1.737 1.756 -0.103 -0.103 -0.103 0.007 0.006 0.006 0.008 0.005 32 6.785 1.864 -0.042 1.761 1.704 1.770 -0.102 -0.098 -0.104 0.007 0.005 0.006 0.008 0.005 33 6.794 1.863 -0.042 1.760 1.734 1.752 -0.101 -0.103 -0.103 0.007 0.006 0.006 0.008 0.005 34 6.813 1.861 -0.044 1.773 1.721 1.780 -0.109 -0.094 -0.110 0.008 0.006 0.006 0.007 0.006 35 6.802 1.864 -0.044 1.760 1.739 1.760 -0.101 -0.103 -0.106 0.007 0.006 0.006 0.008 0.006 36 6.791 1.866 -0.044 1.766 1.711 1.766 -0.104 -0.100 -0.103 0.007 0.006 0.006 0.008 0.005 38 6.806 1.861 -0.043 1.752 1.745 1.765 -0.098 -0.102 -0.107 0.007 0.006 0.006 0.008 0.006 40 6.814 1.860 -0.043 1.753 1.756 1.766 -0.100 -0.105 -0.106 0.008 0.006 0.006 0.008 0.006 42 6.819 1.861 -0.045 1.749 1.753 1.780 -0.100 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 44 6.816 1.860 -0.043 1.754 1.756 1.768 -0.101 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 46 6.817 1.861 -0.044 1.749 1.753 1.777 -0.100 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 48 6.805 1.861 -0.042 1.755 1.745 1.762 -0.100 -0.103 -0.105 0.007 0.006 0.006 0.008 0.006 55 6.832 1.858 -0.045 1.770 1.754 1.779 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.836 1.858 -0.046 1.772 1.753 1.783 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 57 6.834 1.858 -0.046 1.771 1.755 1.781 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.836 1.858 -0.046 1.772 1.753 1.783 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 59 6.835 1.858 -0.046 1.771 1.756 1.781 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.818 1.859 -0.044 1.763 1.741 1.778 -0.103 -0.105 -0.105 0.008 0.006 0.006 0.008 0.006 62 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.843 1.860 -0.048 1.767 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.842 1.860 -0.048 1.768 1.778 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.870 -0.051 1.763 1.720 1.812 -0.107 -0.100 -0.112 0.009 0.007 0.006 0.009 0.007 81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 82 6.834 1.870 -0.051 1.764 1.721 1.814 -0.108 -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 -0.038 1.712 1.875 1.642 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 97 2.689 1.456 0.009 0.217 0.395 0.263 0.041 0.007 0.020 0.048 0.056 0.063 0.046 0.068 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 977 MB siesta: ============================== Begin CG move = 115 ============================== outcoor: Atomic coordinates (fractional): 1.00470680 0.65815042 0.37996294 1 1 Zn 0.50471775 0.66071619 0.37697729 1 2 Zn 1.01109619 0.33110008 0.38006026 1 3 Zn 0.49334014 0.32955496 0.37711827 1 4 Zn 1.00563765 0.99510122 0.37684833 1 5 Zn 0.50414993 0.99457969 0.38018285 1 6 Zn 0.68907702 0.63713366 0.39142021 2 7 O 0.18626299 0.65960375 0.38751364 2 8 O 0.67962687 0.34975890 0.39066157 2 9 O 0.19360935 0.32896650 0.38691534 2 10 O 0.68459326 0.99440274 0.39230550 2 11 O 0.18592385 0.99684203 0.38695023 2 12 O 0.23519913 0.16109222 0.35270105 1 13 Zn 0.43297561 0.15947854 0.35193832 2 14 O 0.73595675 0.82814486 0.35901859 1 15 Zn 0.92720331 0.82537742 0.35352276 2 16 O 0.23522526 0.82794062 0.35573621 1 17 Zn 0.43319320 0.82802627 0.35319517 2 18 O 0.73586792 0.49434613 0.34153665 1 19 Zn 0.92762908 0.49367731 0.34939489 2 20 O 0.23480781 0.49605604 0.35256701 1 21 Zn 0.43143009 0.49738701 0.34940410 2 22 O 0.73534308 0.16150545 0.35913113 1 23 Zn 0.92744621 0.16552800 0.35375262 2 24 O 0.49333390 0.16114530 0.28634002 1 25 Zn 0.98578359 0.82813735 0.28668226 1 26 Zn 0.48526884 0.82956027 0.28647835 1 27 Zn 0.98703967 0.49517689 0.28331357 1 28 Zn 0.47481142 0.49522542 0.28294619 1 29 Zn 0.98444224 0.16169937 0.28661267 1 30 Zn 0.17848743 0.16158431 0.28729789 2 31 O 0.68100903 0.82792724 0.29247841 2 32 O 0.18111590 0.82882576 0.28888428 2 33 O 0.67194690 0.49704065 0.28159794 2 34 O 0.18188394 0.49524158 0.28664587 2 35 O 0.68609654 0.16471271 0.29220591 2 36 O 0.23557567 0.99453201 0.25240524 1 37 Zn 0.43222940 0.99641696 0.25290796 2 38 O 0.73493562 0.67160091 0.25179154 1 39 Zn 0.92861089 0.66393811 0.25226120 2 40 O 0.23450909 0.66387753 0.25217041 1 41 Zn 0.42885369 0.66665584 0.25186103 2 42 O 0.73519866 0.32447722 0.25173671 1 43 Zn 0.92895748 0.32702433 0.25224904 2 44 O 0.23515515 0.32689954 0.25201243 1 45 Zn 0.43001038 0.32350866 0.25216774 2 46 O 0.73460176 0.99497194 0.25495412 1 47 Zn 0.92871876 0.99460791 0.25295954 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 0.75644394 0.48818408 0.42805932 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 0.6013 D Electric field for dipole correction = -0.000000 -0.000000 -0.000290 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.5415 -92231.6060 -92231.6144 0.0371 -3.5335 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: 2 -92231.6163 -92231.5236 -92231.5319 0.0528 -3.5704 Dipole moment in unit cell = 0.0000 0.0000 0.2873 D Electric field for dipole correction = -0.000000 -0.000000 -0.000138 Ry/Bohr/e siesta: 3 -92231.5392 -92231.5896 -92231.5982 0.0282 -3.5343 Dipole moment in unit cell = 0.0000 0.0000 0.2951 D Electric field for dipole correction = -0.000000 -0.000000 -0.000142 Ry/Bohr/e siesta: 4 -92231.5388 -92231.5845 -92231.5929 0.0255 -3.5362 Dipole moment in unit cell = 0.0000 0.0000 0.4591 D Electric field for dipole correction = -0.000000 -0.000000 -0.000221 Ry/Bohr/e siesta: 5 -92231.5393 -92231.5462 -92231.5546 0.0064 -3.5516 Dipole moment in unit cell = 0.0000 0.0000 0.5540 D Electric field for dipole correction = -0.000000 -0.000000 -0.000267 Ry/Bohr/e siesta: 6 -92231.5376 -92231.5398 -92231.5482 0.0030 -3.5439 Dipole moment in unit cell = 0.0000 0.0000 0.4453 D Electric field for dipole correction = -0.000000 -0.000000 -0.000215 Ry/Bohr/e siesta: 7 -92231.5372 -92231.5365 -92231.5448 0.0020 -3.5358 Dipole moment in unit cell = 0.0000 0.0000 0.4294 D Electric field for dipole correction = -0.000000 -0.000000 -0.000207 Ry/Bohr/e siesta: 8 -92231.5368 -92231.5357 -92231.5440 0.0009 -3.5363 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: 9 -92231.5367 -92231.5355 -92231.5438 0.0008 -3.5381 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: 10 -92231.5367 -92231.5359 -92231.5442 0.0003 -3.5381 Dipole moment in unit cell = 0.0000 0.0000 0.4622 D Electric field for dipole correction = -0.000000 -0.000000 -0.000223 Ry/Bohr/e siesta: E_KS(eV) = -92231.5359 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.980184 -4.744487 -0.341646 ---------------------------------------- Max 1.381825 Res 0.351188 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.208307 constrained Stress-tensor-Voigt (kbar): -21.03 -29.09 -13.82 -0.04 -0.61 0.97 (Free)E + p*V (eV/cell) -92191.1049 Target enthalpy (eV/cell) -92231.5442 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 11.254 0.484 0.208 1.978 1.979 1.974 1.976 1.969 0.008 0.005 0.003 0.005 0.008 0.232 0.189 0.236 2 11.209 0.482 0.208 1.976 1.979 1.975 1.978 1.974 0.007 0.005 0.003 0.003 0.009 0.237 0.161 0.214 3 11.269 0.499 0.205 1.978 1.980 1.974 1.975 1.969 0.008 0.004 0.003 0.006 0.008 0.231 0.190 0.238 4 11.199 0.477 0.204 1.977 1.977 1.975 1.981 1.973 0.007 0.005 0.002 0.003 0.009 0.235 0.160 0.213 5 11.223 0.471 0.210 1.978 1.982 1.971 1.982 1.970 0.007 0.003 0.001 0.002 0.008 0.233 0.176 0.227 6 11.207 0.464 0.210 1.980 1.980 1.975 1.979 1.972 0.006 0.004 0.002 0.003 0.008 0.231 0.175 0.218 13 11.212 0.369 0.228 1.983 1.973 1.977 1.982 1.973 0.002 0.006 0.007 0.004 0.005 0.243 0.243 0.217 15 11.225 0.413 0.206 1.982 1.976 1.977 1.983 1.973 0.004 0.006 0.007 0.005 0.006 0.224 0.237 0.226 17 11.213 0.377 0.223 1.982 1.974 1.978 1.983 1.972 0.003 0.006 0.007 0.003 0.005 0.242 0.242 0.215 19 11.208 0.371 0.267 1.985 1.977 1.963 1.974 1.976 0.003 0.008 0.005 0.007 0.005 0.211 0.219 0.236 21 11.216 0.368 0.229 1.983 1.973 1.977 1.982 1.973 0.002 0.006 0.007 0.004 0.005 0.244 0.243 0.219 23 11.218 0.415 0.202 1.982 1.976 1.977 1.983 1.973 0.004 0.006 0.007 0.005 0.006 0.224 0.235 0.222 25 11.214 0.394 0.216 1.981 1.975 1.977 1.979 1.975 0.004 0.005 0.006 0.005 0.006 0.237 0.226 0.228 26 11.216 0.405 0.206 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.005 0.006 0.235 0.225 0.229 27 11.213 0.399 0.212 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.007 0.004 0.006 0.237 0.225 0.225 28 11.211 0.387 0.218 1.981 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.236 0.226 0.230 29 11.190 0.366 0.227 1.982 1.973 1.976 1.982 1.974 0.004 0.006 0.006 0.003 0.006 0.237 0.224 0.222 30 11.210 0.399 0.207 1.982 1.974 1.977 1.981 1.975 0.005 0.005 0.006 0.005 0.006 0.234 0.225 0.227 37 11.209 0.410 0.200 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.228 0.231 0.223 39 11.202 0.389 0.213 1.982 1.976 1.975 1.980 1.976 0.004 0.006 0.006 0.005 0.006 0.225 0.233 0.226 41 11.205 0.391 0.211 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 43 11.198 0.382 0.217 1.982 1.976 1.975 1.981 1.975 0.004 0.006 0.006 0.005 0.006 0.224 0.233 0.227 45 11.201 0.388 0.212 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.230 0.231 0.224 47 11.238 0.449 0.182 1.984 1.975 1.976 1.982 1.975 0.004 0.006 0.007 0.005 0.006 0.226 0.233 0.228 49 11.178 0.345 0.234 1.980 1.975 1.977 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.225 50 11.173 0.336 0.239 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.228 0.225 51 11.170 0.331 0.241 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.227 0.224 52 11.173 0.335 0.239 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.228 0.225 53 11.172 0.333 0.240 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.228 0.224 54 11.173 0.344 0.234 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.227 0.223 61 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.227 0.229 63 11.156 0.311 0.251 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.228 0.229 65 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 67 11.148 0.305 0.254 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.226 0.226 0.229 69 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 71 11.154 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 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 1.981 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 6.729 1.840 -0.030 1.754 1.734 1.675 -0.104 -0.091 -0.076 0.007 0.006 0.004 0.005 0.005 8 6.779 1.883 -0.046 1.705 1.853 1.650 -0.084 -0.135 -0.078 0.007 0.006 0.006 0.006 0.006 9 6.734 1.837 -0.029 1.757 1.737 1.677 -0.103 -0.092 -0.077 0.007 0.005 0.004 0.005 0.005 10 6.774 1.889 -0.048 1.708 1.846 1.643 -0.084 -0.133 -0.078 0.007 0.006 0.006 0.006 0.005 11 6.775 1.888 -0.048 1.667 1.872 1.665 -0.080 -0.140 -0.078 0.007 0.006 0.006 0.006 0.005 12 6.783 1.885 -0.047 1.704 1.860 1.649 -0.084 -0.138 -0.077 0.007 0.006 0.006 0.006 0.006 14 6.811 1.874 -0.051 1.720 1.735 1.803 -0.092 -0.100 -0.114 0.009 0.006 0.006 0.008 0.007 16 6.808 1.871 -0.049 1.737 1.749 1.774 -0.098 -0.104 -0.106 0.008 0.006 0.005 0.008 0.007 18 6.807 1.874 -0.050 1.720 1.736 1.796 -0.091 -0.100 -0.113 0.008 0.006 0.005 0.008 0.007 20 6.775 1.875 -0.049 1.750 1.723 1.743 -0.100 -0.099 -0.100 0.007 0.006 0.006 0.008 0.006 22 6.817 1.872 -0.051 1.730 1.731 1.810 -0.095 -0.100 -0.115 0.008 0.007 0.005 0.009 0.006 24 6.802 1.871 -0.048 1.735 1.746 1.769 -0.097 -0.103 -0.105 0.008 0.006 0.005 0.008 0.007 31 6.803 1.862 -0.043 1.765 1.739 1.757 -0.103 -0.103 -0.103 0.007 0.006 0.006 0.008 0.005 32 6.785 1.864 -0.042 1.762 1.705 1.768 -0.102 -0.099 -0.104 0.007 0.005 0.006 0.008 0.005 33 6.793 1.863 -0.042 1.760 1.734 1.752 -0.100 -0.103 -0.102 0.007 0.006 0.006 0.007 0.005 34 6.815 1.861 -0.045 1.774 1.721 1.782 -0.109 -0.093 -0.110 0.008 0.006 0.006 0.008 0.006 35 6.804 1.864 -0.044 1.761 1.741 1.761 -0.102 -0.103 -0.106 0.007 0.006 0.006 0.008 0.006 36 6.790 1.866 -0.043 1.764 1.713 1.765 -0.103 -0.100 -0.102 0.007 0.006 0.006 0.008 0.005 38 6.806 1.861 -0.043 1.752 1.745 1.766 -0.098 -0.102 -0.107 0.007 0.006 0.006 0.008 0.006 40 6.815 1.860 -0.043 1.754 1.755 1.767 -0.100 -0.105 -0.106 0.008 0.006 0.006 0.008 0.006 42 6.820 1.861 -0.045 1.749 1.753 1.781 -0.100 -0.104 -0.110 0.008 0.006 0.006 0.008 0.006 44 6.816 1.860 -0.044 1.754 1.756 1.769 -0.101 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 46 6.816 1.861 -0.044 1.749 1.753 1.776 -0.099 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 48 6.806 1.861 -0.042 1.756 1.746 1.762 -0.101 -0.103 -0.105 0.007 0.006 0.006 0.008 0.006 55 6.833 1.858 -0.045 1.770 1.754 1.780 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.836 1.858 -0.046 1.772 1.753 1.783 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 57 6.834 1.858 -0.046 1.771 1.755 1.781 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.836 1.858 -0.046 1.772 1.754 1.784 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 59 6.835 1.858 -0.046 1.771 1.756 1.781 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.819 1.859 -0.044 1.763 1.742 1.779 -0.103 -0.105 -0.105 0.008 0.006 0.006 0.008 0.006 62 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.843 1.859 -0.048 1.768 1.778 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.870 -0.051 1.763 1.720 1.812 -0.107 -0.100 -0.112 0.009 0.007 0.006 0.009 0.007 81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.108 -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 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 97 2.693 1.456 0.009 0.218 0.396 0.264 0.040 0.007 0.020 0.049 0.056 0.064 0.046 0.068 mulliken: Qtot = 867.000 cgvc: Finished line minimization 43. Mean atomic displacement = 0.0111 * Maximum dynamic memory allocated = 979 MB siesta: ============================== Begin CG move = 116 ============================== outcoor: Atomic coordinates (fractional): 1.00446953 0.65822740 0.37993169 1 1 Zn 0.50437381 0.66056640 0.37694244 1 2 Zn 1.01029868 0.33076178 0.38030760 1 3 Zn 0.49647247 0.32961655 0.37701724 1 4 Zn 1.00523662 0.99524051 0.37685223 1 5 Zn 0.50437039 0.99456361 0.38031638 1 6 Zn 0.68878162 0.63696505 0.39146922 2 7 O 0.18627307 0.65942031 0.38735904 2 8 O 0.68159003 0.34998906 0.39091467 2 9 O 0.19323190 0.32861952 0.38718897 2 10 O 0.68477673 0.99447946 0.39230365 2 11 O 0.18589659 0.99625750 0.38697017 2 12 O 0.23526464 0.16126642 0.35282257 1 13 Zn 0.43312328 0.15969893 0.35245984 2 14 O 0.73572600 0.82848437 0.35907623 1 15 Zn 0.92721004 0.82565963 0.35347197 2 16 O 0.23514542 0.82778976 0.35559693 1 17 Zn 0.43291620 0.82802137 0.35310689 2 18 O 0.73570568 0.49456418 0.34146685 1 19 Zn 0.92752274 0.49293807 0.34948952 2 20 O 0.23474101 0.49533137 0.35270212 1 21 Zn 0.43159866 0.49707025 0.34957699 2 22 O 0.73562811 0.16133077 0.35925469 1 23 Zn 0.92767815 0.16580340 0.35381700 2 24 O 0.49326664 0.16100026 0.28633190 1 25 Zn 0.98581632 0.82826774 0.28667123 1 26 Zn 0.48539387 0.82950307 0.28648466 1 27 Zn 0.98719487 0.49503825 0.28331185 1 28 Zn 0.47544789 0.49529022 0.28289384 1 29 Zn 0.98446653 0.16194608 0.28661211 1 30 Zn 0.17841363 0.16148617 0.28741821 2 31 O 0.68100481 0.82755613 0.29250026 2 32 O 0.18094165 0.82896012 0.28891931 2 33 O 0.67058959 0.49671085 0.28176526 2 34 O 0.18217953 0.49509986 0.28665321 2 35 O 0.68596484 0.16476189 0.29229222 2 36 O 0.23550703 0.99472408 0.25246958 1 37 Zn 0.43256389 0.99655811 0.25303999 2 38 O 0.73478329 0.67106915 0.25182765 1 39 Zn 0.92850926 0.66383187 0.25233639 2 40 O 0.23420073 0.66412194 0.25221411 1 41 Zn 0.42836793 0.66695826 0.25182344 2 42 O 0.73528803 0.32472259 0.25174125 1 43 Zn 0.92848502 0.32716084 0.25214462 2 44 O 0.23496238 0.32671169 0.25201972 1 45 Zn 0.42992582 0.32268012 0.25212915 2 46 O 0.73472752 0.99508100 0.25497822 1 47 Zn 0.92850128 0.99461056 0.25300985 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 0.75679802 0.48967156 0.42831917 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 0.3486 D Electric field for dipole correction = -0.000000 -0.000000 -0.000168 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.5439 -92231.4983 -92231.5067 0.0315 -3.5433 Dipole moment in unit cell = 0.0000 0.0000 1.3560 D Electric field for dipole correction = -0.000000 -0.000000 -0.000654 Ry/Bohr/e siesta: 2 -92231.5769 -92231.5334 -92231.5418 0.0290 -3.5611 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: 3 -92231.5428 -92231.5104 -92231.5186 0.0224 -3.5438 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: 4 -92231.5423 -92231.5114 -92231.5197 0.0217 -3.5425 Dipole moment in unit cell = 0.0000 0.0000 0.4225 D Electric field for dipole correction = -0.000000 -0.000000 -0.000204 Ry/Bohr/e siesta: 5 -92231.5429 -92231.5338 -92231.5421 0.0047 -3.5312 Dipole moment in unit cell = 0.0000 0.0000 0.4452 D Electric field for dipole correction = -0.000000 -0.000000 -0.000215 Ry/Bohr/e siesta: 6 -92231.5418 -92231.5376 -92231.5460 0.0019 -3.5390 Dipole moment in unit cell = 0.0000 0.0000 0.4457 D Electric field for dipole correction = -0.000000 -0.000000 -0.000215 Ry/Bohr/e siesta: 7 -92231.5418 -92231.5392 -92231.5476 0.0015 -3.5420 Dipole moment in unit cell = 0.0000 0.0000 0.4472 D Electric field for dipole correction = -0.000000 -0.000000 -0.000216 Ry/Bohr/e siesta: 8 -92231.5416 -92231.5406 -92231.5490 0.0005 -3.5407 Dipole moment in unit cell = 0.0000 0.0000 0.4376 D Electric field for dipole correction = -0.000000 -0.000000 -0.000211 Ry/Bohr/e siesta: 9 -92231.5416 -92231.5407 -92231.5491 0.0005 -3.5404 Dipole moment in unit cell = 0.0000 0.0000 0.4422 D Electric field for dipole correction = -0.000000 -0.000000 -0.000213 Ry/Bohr/e siesta: E_KS(eV) = -92231.5411 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.599423 -4.718984 -0.521326 ---------------------------------------- Max 1.381402 Res 0.351563 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.257813 constrained Stress-tensor-Voigt (kbar): -21.15 -28.98 -13.54 0.01 -0.65 0.95 (Free)E + p*V (eV/cell) -92191.2745 Target enthalpy (eV/cell) -92231.5494 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 11.256 0.486 0.207 1.978 1.979 1.974 1.976 1.969 0.008 0.005 0.003 0.005 0.008 0.232 0.190 0.236 2 11.209 0.482 0.208 1.976 1.979 1.975 1.978 1.974 0.007 0.005 0.003 0.003 0.009 0.238 0.161 0.213 3 11.266 0.496 0.206 1.978 1.980 1.975 1.975 1.969 0.008 0.004 0.003 0.006 0.008 0.231 0.190 0.238 4 11.201 0.477 0.206 1.977 1.978 1.975 1.980 1.973 0.007 0.005 0.002 0.003 0.009 0.236 0.160 0.213 5 11.223 0.471 0.210 1.978 1.982 1.971 1.982 1.970 0.007 0.003 0.001 0.002 0.008 0.232 0.176 0.228 6 11.206 0.464 0.210 1.980 1.980 1.975 1.980 1.972 0.006 0.004 0.002 0.003 0.008 0.231 0.174 0.218 13 11.213 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 0.242 0.217 15 11.225 0.414 0.206 1.982 1.976 1.977 1.983 1.973 0.003 0.006 0.007 0.005 0.006 0.224 0.237 0.226 17 11.212 0.375 0.224 1.982 1.974 1.978 1.982 1.972 0.003 0.006 0.007 0.003 0.005 0.242 0.242 0.215 19 11.208 0.371 0.267 1.985 1.977 1.963 1.974 1.976 0.003 0.008 0.005 0.007 0.005 0.211 0.218 0.237 21 11.217 0.370 0.227 1.983 1.973 1.977 1.982 1.973 0.002 0.006 0.007 0.004 0.005 0.244 0.243 0.219 23 11.219 0.414 0.203 1.982 1.976 1.977 1.983 1.973 0.004 0.006 0.007 0.005 0.006 0.224 0.235 0.223 25 11.215 0.394 0.216 1.981 1.975 1.977 1.979 1.975 0.004 0.005 0.006 0.005 0.006 0.237 0.226 0.227 26 11.215 0.404 0.206 1.982 1.974 1.977 1.981 1.975 0.005 0.005 0.006 0.005 0.006 0.235 0.225 0.229 27 11.213 0.398 0.213 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.007 0.004 0.006 0.237 0.225 0.225 28 11.213 0.390 0.217 1.981 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.236 0.226 0.231 29 11.190 0.367 0.226 1.982 1.973 1.976 1.982 1.974 0.004 0.006 0.006 0.003 0.006 0.237 0.224 0.222 30 11.210 0.400 0.207 1.982 1.974 1.977 1.981 1.975 0.005 0.005 0.006 0.005 0.006 0.234 0.225 0.227 37 11.210 0.411 0.199 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.228 0.231 0.223 39 11.203 0.391 0.213 1.982 1.976 1.975 1.980 1.976 0.004 0.006 0.006 0.005 0.006 0.224 0.233 0.226 41 11.204 0.390 0.211 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 43 11.198 0.382 0.217 1.982 1.976 1.975 1.981 1.975 0.004 0.006 0.006 0.005 0.006 0.224 0.233 0.227 45 11.201 0.389 0.211 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.230 0.231 0.224 47 11.238 0.451 0.182 1.984 1.975 1.976 1.982 1.975 0.004 0.006 0.007 0.005 0.006 0.225 0.233 0.227 49 11.179 0.346 0.234 1.980 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.228 0.225 50 11.174 0.337 0.238 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.227 0.225 51 11.170 0.331 0.241 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.227 0.224 52 11.173 0.335 0.239 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.228 0.225 53 11.172 0.334 0.240 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.228 0.224 54 11.174 0.345 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 0.223 61 11.152 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.227 0.229 63 11.156 0.312 0.251 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.228 0.229 65 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 0.227 0.227 0.229 67 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 0.226 0.226 0.229 69 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 71 11.155 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 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 1.981 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 11.211 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 93 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 95 11.210 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.730 1.840 -0.030 1.756 1.733 1.675 -0.104 -0.091 -0.076 0.007 0.006 0.004 0.005 0.005 8 6.779 1.883 -0.046 1.705 1.854 1.649 -0.084 -0.135 -0.078 0.007 0.006 0.006 0.006 0.006 9 6.735 1.837 -0.029 1.758 1.737 1.677 -0.104 -0.092 -0.076 0.007 0.005 0.004 0.005 0.005 10 6.773 1.889 -0.048 1.707 1.844 1.644 -0.084 -0.132 -0.079 0.007 0.006 0.006 0.006 0.005 11 6.777 1.888 -0.048 1.666 1.872 1.667 -0.080 -0.140 -0.079 0.007 0.006 0.006 0.006 0.005 12 6.782 1.885 -0.047 1.704 1.860 1.648 -0.084 -0.138 -0.077 0.007 0.006 0.006 0.006 0.006 14 6.808 1.874 -0.050 1.717 1.737 1.799 -0.091 -0.100 -0.113 0.009 0.006 0.005 0.008 0.007 16 6.807 1.871 -0.049 1.736 1.749 1.774 -0.098 -0.104 -0.106 0.008 0.006 0.005 0.008 0.007 18 6.806 1.874 -0.050 1.720 1.736 1.795 -0.091 -0.100 -0.112 0.008 0.006 0.005 0.008 0.007 20 6.774 1.875 -0.049 1.750 1.722 1.744 -0.100 -0.099 -0.100 0.007 0.006 0.006 0.008 0.006 22 6.816 1.872 -0.051 1.728 1.732 1.808 -0.095 -0.100 -0.115 0.008 0.007 0.005 0.009 0.006 24 6.804 1.871 -0.048 1.736 1.746 1.771 -0.097 -0.103 -0.105 0.008 0.006 0.005 0.008 0.007 31 6.803 1.862 -0.043 1.765 1.739 1.757 -0.103 -0.103 -0.103 0.007 0.006 0.006 0.008 0.005 32 6.784 1.864 -0.042 1.762 1.704 1.768 -0.102 -0.098 -0.104 0.007 0.005 0.006 0.008 0.005 33 6.794 1.863 -0.042 1.760 1.735 1.752 -0.101 -0.103 -0.103 0.007 0.006 0.006 0.008 0.005 34 6.817 1.861 -0.045 1.777 1.723 1.780 -0.110 -0.094 -0.109 0.008 0.006 0.006 0.008 0.006 35 6.803 1.864 -0.044 1.760 1.741 1.760 -0.101 -0.103 -0.106 0.007 0.006 0.006 0.008 0.006 36 6.789 1.866 -0.043 1.764 1.712 1.764 -0.103 -0.100 -0.102 0.007 0.006 0.006 0.008 0.005 38 6.807 1.861 -0.043 1.751 1.745 1.766 -0.098 -0.102 -0.107 0.007 0.006 0.006 0.008 0.006 40 6.814 1.860 -0.043 1.753 1.756 1.766 -0.100 -0.105 -0.106 0.008 0.006 0.006 0.008 0.006 42 6.819 1.861 -0.044 1.749 1.753 1.780 -0.100 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 44 6.817 1.860 -0.044 1.755 1.757 1.768 -0.101 -0.105 -0.106 0.008 0.006 0.006 0.008 0.006 46 6.816 1.860 -0.044 1.749 1.752 1.776 -0.100 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 48 6.806 1.861 -0.043 1.756 1.747 1.762 -0.101 -0.104 -0.105 0.007 0.006 0.006 0.008 0.006 55 6.832 1.858 -0.045 1.770 1.754 1.779 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.836 1.858 -0.046 1.772 1.753 1.783 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 57 6.834 1.858 -0.046 1.771 1.755 1.781 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.836 1.858 -0.046 1.772 1.753 1.784 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 59 6.835 1.858 -0.046 1.771 1.756 1.781 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.819 1.859 -0.044 1.763 1.742 1.779 -0.103 -0.105 -0.105 0.008 0.006 0.006 0.008 0.006 62 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.843 1.860 -0.048 1.767 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.843 1.859 -0.048 1.768 1.778 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.870 -0.051 1.763 1.720 1.812 -0.107 -0.100 -0.112 0.009 0.007 0.006 0.009 0.007 81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.108 -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 -0.038 1.712 1.875 1.642 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 97 2.690 1.455 0.009 0.218 0.397 0.262 0.041 0.006 0.020 0.049 0.056 0.064 0.046 0.068 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 980 MB siesta: ============================== Begin CG move = 117 ============================== outcoor: Atomic coordinates (fractional): 1.00454775 0.65820202 0.37994199 1 1 Zn 0.50448719 0.66061578 0.37695393 1 2 Zn 1.01056157 0.33087330 0.38022607 1 3 Zn 0.49543991 0.32959625 0.37705054 1 4 Zn 1.00536882 0.99519459 0.37685095 1 5 Zn 0.50429771 0.99456891 0.38027237 1 6 Zn 0.68887900 0.63702063 0.39145306 2 7 O 0.18626974 0.65948078 0.38741001 2 8 O 0.68094288 0.34991319 0.39083124 2 9 O 0.19335632 0.32873390 0.38709877 2 10 O 0.68471625 0.99445417 0.39230426 2 11 O 0.18590557 0.99645019 0.38696360 2 12 O 0.23524304 0.16120900 0.35278251 1 13 Zn 0.43307460 0.15962628 0.35228792 2 14 O 0.73580207 0.82837245 0.35905723 1 15 Zn 0.92720782 0.82556660 0.35348871 2 16 O 0.23517174 0.82783949 0.35564284 1 17 Zn 0.43300752 0.82802299 0.35313599 2 18 O 0.73575916 0.49449230 0.34148986 1 19 Zn 0.92755779 0.49318176 0.34945833 2 20 O 0.23476303 0.49557026 0.35265758 1 21 Zn 0.43154309 0.49717467 0.34952000 2 22 O 0.73553415 0.16138836 0.35921395 1 23 Zn 0.92760169 0.16571262 0.35379578 2 24 O 0.49328881 0.16104807 0.28633457 1 25 Zn 0.98580553 0.82822476 0.28667486 1 26 Zn 0.48535265 0.82952192 0.28648258 1 27 Zn 0.98714371 0.49508395 0.28331242 1 28 Zn 0.47523808 0.49526886 0.28291110 1 29 Zn 0.98445852 0.16186475 0.28661230 1 30 Zn 0.17843796 0.16151852 0.28737854 2 31 O 0.68100620 0.82767847 0.29249306 2 32 O 0.18099909 0.82891583 0.28890776 2 33 O 0.67103702 0.49681957 0.28171010 2 34 O 0.18208209 0.49514657 0.28665079 2 35 O 0.68600826 0.16474568 0.29226377 2 36 O 0.23552965 0.99466076 0.25244837 1 37 Zn 0.43245363 0.99651158 0.25299647 2 38 O 0.73483351 0.67124444 0.25181575 1 39 Zn 0.92854277 0.66386689 0.25231161 2 40 O 0.23430238 0.66404137 0.25219970 1 41 Zn 0.42852806 0.66685857 0.25183583 2 42 O 0.73525857 0.32464170 0.25173976 1 43 Zn 0.92864076 0.32711584 0.25217904 2 44 O 0.23502593 0.32677362 0.25201732 1 45 Zn 0.42995369 0.32295324 0.25214187 2 46 O 0.73468606 0.99504505 0.25497027 1 47 Zn 0.92857297 0.99460969 0.25299326 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 0.75668130 0.48918122 0.42823351 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 0.4859 D Electric field for dipole correction = -0.000000 -0.000000 -0.000234 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.5437 -92231.5559 -92231.5643 0.0228 -3.5390 Dipole moment in unit cell = 0.0000 0.0000 0.0689 D Electric field for dipole correction = -0.000000 -0.000000 -0.000033 Ry/Bohr/e siesta: 2 -92231.5498 -92231.5427 -92231.5510 0.0131 -3.5389 Dipole moment in unit cell = 0.0000 0.0000 0.3481 D Electric field for dipole correction = -0.000000 -0.000000 -0.000168 Ry/Bohr/e siesta: 3 -92231.5439 -92231.5514 -92231.5598 0.0144 -3.5383 Dipole moment in unit cell = 0.0000 0.0000 0.3902 D Electric field for dipole correction = -0.000000 -0.000000 -0.000188 Ry/Bohr/e siesta: 4 -92231.5438 -92231.5461 -92231.5545 0.0051 -3.5412 Dipole moment in unit cell = 0.0000 0.0000 0.4531 D Electric field for dipole correction = -0.000000 -0.000000 -0.000218 Ry/Bohr/e siesta: 5 -92231.5436 -92231.5438 -92231.5521 0.0013 -3.5432 Dipole moment in unit cell = 0.0000 0.0000 0.4578 D Electric field for dipole correction = -0.000000 -0.000000 -0.000221 Ry/Bohr/e siesta: 6 -92231.5434 -92231.5432 -92231.5516 0.0006 -3.5396 Dipole moment in unit cell = 0.0000 0.0000 0.4460 D Electric field for dipole correction = -0.000000 -0.000000 -0.000215 Ry/Bohr/e siesta: 7 -92231.5434 -92231.5433 -92231.5516 0.0005 -3.5391 Dipole moment in unit cell = 0.0000 0.0000 0.4487 D Electric field for dipole correction = -0.000000 -0.000000 -0.000216 Ry/Bohr/e siesta: E_KS(eV) = -92231.5432 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.721216 -4.748894 -0.455060 ---------------------------------------- Max 1.381501 Res 0.350898 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.170791 constrained Stress-tensor-Voigt (kbar): -21.13 -29.00 -13.62 0.00 -0.64 0.95 (Free)E + p*V (eV/cell) -92191.2256 Target enthalpy (eV/cell) -92231.5516 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 11.256 0.486 0.208 1.978 1.979 1.974 1.976 1.969 0.008 0.005 0.003 0.005 0.008 0.232 0.190 0.236 2 11.209 0.482 0.208 1.976 1.979 1.975 1.978 1.974 0.007 0.005 0.003 0.003 0.009 0.238 0.161 0.213 3 11.267 0.497 0.205 1.978 1.980 1.975 1.975 1.969 0.008 0.004 0.003 0.006 0.008 0.231 0.190 0.238 4 11.200 0.477 0.205 1.977 1.978 1.975 1.980 1.973 0.007 0.005 0.002 0.003 0.009 0.236 0.160 0.213 5 11.223 0.471 0.210 1.978 1.982 1.971 1.982 1.970 0.007 0.003 0.001 0.002 0.008 0.232 0.176 0.228 6 11.206 0.464 0.210 1.980 1.980 1.975 1.979 1.972 0.006 0.004 0.002 0.003 0.008 0.231 0.175 0.218 13 11.213 0.370 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 0.217 15 11.225 0.414 0.206 1.982 1.976 1.977 1.983 1.973 0.004 0.006 0.007 0.005 0.006 0.224 0.237 0.226 17 11.213 0.376 0.223 1.982 1.974 1.978 1.983 1.972 0.003 0.006 0.007 0.003 0.005 0.242 0.242 0.215 19 11.208 0.371 0.267 1.985 1.977 1.963 1.974 1.976 0.003 0.008 0.005 0.007 0.005 0.211 0.219 0.237 21 11.216 0.369 0.228 1.983 1.973 1.977 1.982 1.973 0.002 0.006 0.007 0.004 0.005 0.244 0.243 0.219 23 11.219 0.414 0.203 1.982 1.976 1.977 1.983 1.973 0.004 0.006 0.007 0.005 0.006 0.224 0.235 0.223 25 11.214 0.394 0.216 1.981 1.975 1.977 1.979 1.975 0.004 0.005 0.006 0.005 0.006 0.237 0.226 0.228 26 11.216 0.404 0.206 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.005 0.006 0.235 0.225 0.229 27 11.213 0.398 0.212 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.007 0.004 0.006 0.237 0.225 0.225 28 11.212 0.389 0.218 1.981 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.236 0.226 0.231 29 11.190 0.367 0.227 1.982 1.973 1.976 1.982 1.974 0.004 0.006 0.006 0.003 0.006 0.237 0.224 0.222 30 11.210 0.400 0.207 1.982 1.974 1.977 1.981 1.975 0.005 0.005 0.006 0.005 0.006 0.234 0.225 0.227 37 11.210 0.411 0.199 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.228 0.231 0.223 39 11.203 0.390 0.213 1.982 1.976 1.975 1.980 1.976 0.004 0.006 0.007 0.005 0.006 0.224 0.233 0.226 41 11.204 0.390 0.211 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 43 11.198 0.382 0.217 1.982 1.976 1.975 1.981 1.975 0.004 0.006 0.006 0.005 0.006 0.224 0.233 0.227 45 11.201 0.388 0.211 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.230 0.231 0.224 47 11.238 0.450 0.182 1.984 1.975 1.976 1.982 1.975 0.004 0.006 0.007 0.005 0.006 0.225 0.233 0.227 49 11.179 0.346 0.234 1.980 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.228 0.225 50 11.174 0.337 0.238 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.228 0.225 51 11.170 0.331 0.241 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.227 0.224 52 11.173 0.335 0.239 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.228 0.225 53 11.172 0.334 0.240 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.228 0.224 54 11.174 0.345 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 0.223 61 11.152 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.227 0.229 63 11.156 0.312 0.251 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.228 0.229 65 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 0.227 0.227 0.229 67 11.148 0.305 0.254 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.226 0.226 0.229 69 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 71 11.155 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 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 1.981 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 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.730 1.840 -0.030 1.755 1.733 1.675 -0.104 -0.091 -0.076 0.007 0.006 0.004 0.005 0.005 8 6.779 1.883 -0.046 1.705 1.854 1.649 -0.084 -0.135 -0.078 0.007 0.006 0.006 0.006 0.006 9 6.735 1.837 -0.029 1.758 1.737 1.677 -0.104 -0.092 -0.076 0.007 0.005 0.004 0.005 0.005 10 6.774 1.889 -0.048 1.707 1.845 1.644 -0.084 -0.132 -0.078 0.007 0.006 0.006 0.006 0.005 11 6.776 1.888 -0.048 1.667 1.872 1.666 -0.080 -0.140 -0.078 0.007 0.006 0.006 0.006 0.005 12 6.783 1.885 -0.047 1.704 1.860 1.648 -0.084 -0.138 -0.077 0.007 0.006 0.006 0.006 0.006 14 6.809 1.874 -0.050 1.718 1.736 1.800 -0.091 -0.100 -0.114 0.009 0.006 0.006 0.008 0.007 16 6.807 1.871 -0.049 1.736 1.749 1.774 -0.098 -0.104 -0.106 0.008 0.006 0.005 0.008 0.007 18 6.807 1.874 -0.050 1.720 1.736 1.795 -0.091 -0.100 -0.112 0.008 0.006 0.005 0.008 0.007 20 6.775 1.875 -0.049 1.750 1.722 1.743 -0.100 -0.099 -0.100 0.007 0.006 0.006 0.008 0.006 22 6.816 1.872 -0.051 1.729 1.732 1.809 -0.095 -0.100 -0.115 0.008 0.007 0.005 0.009 0.006 24 6.803 1.871 -0.048 1.736 1.746 1.770 -0.097 -0.103 -0.105 0.008 0.006 0.005 0.008 0.007 31 6.803 1.862 -0.043 1.765 1.739 1.757 -0.103 -0.103 -0.103 0.007 0.006 0.006 0.008 0.005 32 6.784 1.864 -0.042 1.762 1.704 1.768 -0.102 -0.098 -0.104 0.007 0.005 0.006 0.008 0.005 33 6.794 1.863 -0.042 1.760 1.735 1.752 -0.101 -0.103 -0.102 0.007 0.006 0.006 0.008 0.005 34 6.817 1.861 -0.045 1.776 1.722 1.781 -0.110 -0.094 -0.110 0.008 0.006 0.006 0.008 0.006 35 6.803 1.864 -0.044 1.760 1.741 1.760 -0.102 -0.103 -0.106 0.007 0.006 0.006 0.008 0.006 36 6.789 1.866 -0.043 1.764 1.712 1.764 -0.103 -0.100 -0.102 0.007 0.006 0.006 0.008 0.005 38 6.806 1.861 -0.043 1.751 1.745 1.766 -0.098 -0.102 -0.107 0.007 0.006 0.006 0.008 0.006 40 6.814 1.860 -0.043 1.753 1.756 1.766 -0.100 -0.105 -0.106 0.008 0.006 0.006 0.008 0.006 42 6.820 1.861 -0.045 1.749 1.753 1.780 -0.100 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 44 6.817 1.860 -0.044 1.754 1.756 1.768 -0.101 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 46 6.816 1.860 -0.044 1.749 1.752 1.776 -0.100 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 48 6.806 1.861 -0.043 1.756 1.746 1.762 -0.101 -0.103 -0.105 0.007 0.006 0.006 0.008 0.006 55 6.832 1.858 -0.045 1.770 1.754 1.779 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.836 1.858 -0.046 1.772 1.753 1.783 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 57 6.834 1.858 -0.046 1.771 1.755 1.781 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.836 1.858 -0.046 1.772 1.753 1.784 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 59 6.835 1.858 -0.046 1.771 1.756 1.781 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.819 1.859 -0.044 1.763 1.742 1.779 -0.103 -0.105 -0.105 0.008 0.006 0.006 0.008 0.006 62 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.843 1.860 -0.048 1.767 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.843 1.859 -0.048 1.768 1.778 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.870 -0.051 1.763 1.720 1.812 -0.107 -0.100 -0.112 0.009 0.007 0.006 0.009 0.007 81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.108 -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 -0.038 1.712 1.875 1.642 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 97 2.691 1.456 0.009 0.218 0.397 0.263 0.041 0.007 0.020 0.049 0.056 0.064 0.046 0.068 mulliken: Qtot = 867.000 cgvc: Finished line minimization 44. Mean atomic displacement = 0.0075 * Maximum dynamic memory allocated = 981 MB siesta: ============================== Begin CG move = 118 ============================== outcoor: Atomic coordinates (fractional): 1.00421963 0.65800593 0.38011324 1 1 Zn 0.50449258 0.66029014 0.37692687 1 2 Zn 1.00983300 0.33068326 0.38021465 1 3 Zn 0.49534661 0.32951005 0.37694607 1 4 Zn 1.00539953 0.99509596 0.37691553 1 5 Zn 0.50416332 0.99483827 0.38018349 1 6 Zn 0.68877316 0.63723206 0.39146784 2 7 O 0.18596931 0.65903954 0.38734653 2 8 O 0.68314276 0.35012693 0.39093968 2 9 O 0.19240551 0.32866359 0.38699279 2 10 O 0.68512303 0.99473449 0.39227096 2 11 O 0.18597637 0.99651638 0.38707271 2 12 O 0.23538197 0.16116568 0.35292599 1 13 Zn 0.43338870 0.15993450 0.35241971 2 14 O 0.73553014 0.82853499 0.35914585 1 15 Zn 0.92729380 0.82537566 0.35340426 2 16 O 0.23535496 0.82783102 0.35567818 1 17 Zn 0.43297595 0.82802161 0.35315343 2 18 O 0.73631104 0.49415292 0.34147957 1 19 Zn 0.92756856 0.49296334 0.34966900 2 20 O 0.23467857 0.49541363 0.35275532 1 21 Zn 0.43207811 0.49651913 0.34965165 2 22 O 0.73598567 0.16145893 0.35929789 1 23 Zn 0.92791451 0.16614303 0.35379916 2 24 O 0.49323371 0.16084688 0.28630773 1 25 Zn 0.98567374 0.82837699 0.28668536 1 26 Zn 0.48543079 0.82920053 0.28647442 1 27 Zn 0.98761671 0.49494828 0.28338167 1 28 Zn 0.47566170 0.49514809 0.28283569 1 29 Zn 0.98465997 0.16177150 0.28657340 1 30 Zn 0.17841381 0.16141244 0.28744826 2 31 O 0.68084295 0.82754475 0.29242584 2 32 O 0.18079419 0.82908600 0.28883427 2 33 O 0.67082298 0.49677219 0.28181717 2 34 O 0.18215164 0.49504292 0.28665801 2 35 O 0.68599097 0.16476867 0.29216756 2 36 O 0.23561364 0.99475910 0.25249853 1 37 Zn 0.43255714 0.99599738 0.25297469 2 38 O 0.73496001 0.67127469 0.25177855 1 39 Zn 0.92839937 0.66369539 0.25229911 2 40 O 0.23435140 0.66389405 0.25223666 1 41 Zn 0.42839668 0.66665622 0.25190403 2 42 O 0.73527285 0.32481274 0.25168755 1 43 Zn 0.92852050 0.32700540 0.25212526 2 44 O 0.23484088 0.32684367 0.25208046 1 45 Zn 0.42985149 0.32314478 0.25206037 2 46 O 0.73472691 0.99503100 0.25491541 1 47 Zn 0.92838886 0.99484386 0.25303563 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 0.75720174 0.48986534 0.42833281 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 0.4356 D Electric field for dipole correction = -0.000000 -0.000000 -0.000210 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.5497 -92231.5428 -92231.5512 0.0313 -3.5396 Dipole moment in unit cell = 0.0000 0.0000 0.5427 D Electric field for dipole correction = -0.000000 -0.000000 -0.000262 Ry/Bohr/e siesta: 2 -92231.5547 -92231.5437 -92231.5520 0.0129 -3.5415 Dipole moment in unit cell = 0.0000 0.0000 0.4962 D Electric field for dipole correction = -0.000000 -0.000000 -0.000239 Ry/Bohr/e siesta: 3 -92231.5487 -92231.5447 -92231.5530 0.0121 -3.5405 Dipole moment in unit cell = 0.0000 0.0000 0.4001 D Electric field for dipole correction = -0.000000 -0.000000 -0.000193 Ry/Bohr/e siesta: 4 -92231.5479 -92231.5454 -92231.5538 0.0056 -3.5381 Dipole moment in unit cell = 0.0000 0.0000 0.3872 D Electric field for dipole correction = -0.000000 -0.000000 -0.000187 Ry/Bohr/e siesta: 5 -92231.5478 -92231.5456 -92231.5540 0.0046 -3.5379 Dipole moment in unit cell = 0.0000 0.0000 0.4500 D Electric field for dipole correction = -0.000000 -0.000000 -0.000217 Ry/Bohr/e siesta: 6 -92231.5475 -92231.5461 -92231.5545 0.0015 -3.5403 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: 7 -92231.5473 -92231.5461 -92231.5544 0.0014 -3.5399 Dipole moment in unit cell = 0.0000 0.0000 0.4421 D Electric field for dipole correction = -0.000000 -0.000000 -0.000213 Ry/Bohr/e siesta: 8 -92231.5473 -92231.5466 -92231.5549 0.0007 -3.5403 Dipole moment in unit cell = 0.0000 0.0000 0.4432 D Electric field for dipole correction = -0.000000 -0.000000 -0.000214 Ry/Bohr/e siesta: 9 -92231.5473 -92231.5466 -92231.5550 0.0006 -3.5402 Dipole moment in unit cell = 0.0000 0.0000 0.4438 D Electric field for dipole correction = -0.000000 -0.000000 -0.000214 Ry/Bohr/e siesta: 10 -92231.5474 -92231.5470 -92231.5553 0.0003 -3.5398 Dipole moment in unit cell = 0.0000 0.0000 0.4443 D Electric field for dipole correction = -0.000000 -0.000000 -0.000214 Ry/Bohr/e siesta: E_KS(eV) = -92231.5471 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.460613 -4.617081 -0.569161 ---------------------------------------- Max 1.381656 Res 0.350820 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.134648 constrained Stress-tensor-Voigt (kbar): -21.09 -29.20 -13.47 -0.00 -0.67 0.98 (Free)E + p*V (eV/cell) -92191.2243 Target enthalpy (eV/cell) -92231.5554 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 11.255 0.485 0.207 1.978 1.979 1.974 1.976 1.969 0.008 0.005 0.003 0.005 0.008 0.231 0.190 0.236 2 11.209 0.482 0.208 1.976 1.979 1.975 1.978 1.974 0.007 0.005 0.003 0.003 0.009 0.237 0.161 0.214 3 11.261 0.490 0.208 1.977 1.980 1.974 1.975 1.969 0.008 0.004 0.003 0.006 0.008 0.231 0.190 0.237 4 11.202 0.479 0.205 1.977 1.977 1.975 1.981 1.973 0.007 0.005 0.002 0.003 0.009 0.236 0.159 0.213 5 11.224 0.473 0.210 1.979 1.982 1.971 1.982 1.970 0.007 0.003 0.002 0.002 0.008 0.232 0.176 0.228 6 11.206 0.465 0.210 1.980 1.980 1.975 1.980 1.972 0.006 0.004 0.002 0.003 0.008 0.231 0.174 0.218 13 11.213 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 0.216 15 11.226 0.415 0.205 1.982 1.976 1.977 1.983 1.973 0.004 0.006 0.007 0.005 0.006 0.224 0.237 0.226 17 11.214 0.379 0.222 1.982 1.974 1.978 1.983 1.972 0.003 0.006 0.007 0.003 0.005 0.242 0.242 0.215 19 11.207 0.370 0.267 1.985 1.977 1.964 1.974 1.976 0.003 0.008 0.005 0.007 0.005 0.211 0.218 0.236 21 11.216 0.370 0.227 1.983 1.973 1.977 1.982 1.973 0.002 0.006 0.007 0.004 0.005 0.244 0.243 0.218 23 11.219 0.414 0.203 1.982 1.976 1.977 1.983 1.973 0.004 0.006 0.007 0.005 0.006 0.225 0.235 0.223 25 11.216 0.398 0.214 1.981 1.975 1.977 1.979 1.975 0.004 0.005 0.006 0.005 0.006 0.237 0.226 0.228 26 11.216 0.405 0.206 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.005 0.006 0.235 0.225 0.229 27 11.212 0.397 0.213 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.007 0.004 0.006 0.237 0.225 0.226 28 11.214 0.391 0.217 1.981 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.236 0.226 0.231 29 11.189 0.366 0.227 1.982 1.973 1.976 1.982 1.974 0.004 0.006 0.006 0.003 0.006 0.237 0.224 0.222 30 11.209 0.399 0.208 1.982 1.974 1.977 1.981 1.975 0.005 0.005 0.006 0.005 0.006 0.234 0.225 0.227 37 11.210 0.411 0.199 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.228 0.231 0.223 39 11.203 0.390 0.213 1.982 1.976 1.974 1.980 1.976 0.004 0.006 0.007 0.005 0.006 0.224 0.233 0.226 41 11.204 0.390 0.211 1.983 1.975 1.975 1.981 1.975 0.003 0.006 0.007 0.005 0.006 0.231 0.232 0.224 43 11.198 0.382 0.217 1.982 1.976 1.975 1.981 1.975 0.004 0.006 0.006 0.005 0.006 0.224 0.233 0.227 45 11.201 0.388 0.211 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.230 0.231 0.224 47 11.237 0.449 0.182 1.984 1.975 1.976 1.982 1.975 0.004 0.006 0.007 0.005 0.006 0.225 0.233 0.227 49 11.178 0.345 0.234 1.980 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.228 0.225 50 11.174 0.337 0.238 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.228 0.225 51 11.170 0.332 0.241 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.227 0.224 52 11.173 0.335 0.239 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.228 0.225 53 11.172 0.333 0.241 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.228 0.224 54 11.174 0.345 0.233 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.226 0.223 61 11.152 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.227 0.229 63 11.156 0.311 0.251 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.228 0.229 65 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 67 11.148 0.305 0.254 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.226 0.226 0.229 69 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 71 11.154 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 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 1.981 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 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.729 1.840 -0.029 1.755 1.734 1.674 -0.104 -0.091 -0.075 0.007 0.006 0.004 0.005 0.005 8 6.780 1.882 -0.046 1.705 1.854 1.650 -0.084 -0.135 -0.078 0.007 0.006 0.006 0.006 0.006 9 6.732 1.837 -0.029 1.756 1.735 1.679 -0.103 -0.091 -0.077 0.007 0.005 0.004 0.005 0.005 10 6.776 1.888 -0.048 1.708 1.846 1.646 -0.084 -0.133 -0.079 0.007 0.006 0.006 0.006 0.005 11 6.776 1.888 -0.048 1.666 1.872 1.667 -0.080 -0.140 -0.079 0.007 0.006 0.006 0.006 0.005 12 6.782 1.885 -0.047 1.704 1.860 1.648 -0.084 -0.138 -0.077 0.007 0.006 0.006 0.006 0.006 14 6.810 1.874 -0.051 1.717 1.737 1.801 -0.091 -0.100 -0.114 0.009 0.006 0.006 0.008 0.007 16 6.806 1.871 -0.049 1.736 1.747 1.775 -0.098 -0.103 -0.106 0.008 0.006 0.005 0.008 0.007 18 6.806 1.874 -0.050 1.720 1.737 1.794 -0.091 -0.100 -0.112 0.008 0.006 0.005 0.008 0.007 20 6.777 1.875 -0.049 1.751 1.722 1.745 -0.100 -0.099 -0.100 0.007 0.006 0.006 0.008 0.006 22 6.816 1.872 -0.051 1.727 1.733 1.810 -0.094 -0.100 -0.115 0.008 0.007 0.005 0.009 0.006 24 6.805 1.871 -0.049 1.736 1.747 1.772 -0.098 -0.103 -0.106 0.008 0.006 0.005 0.008 0.007 31 6.803 1.862 -0.043 1.765 1.740 1.756 -0.103 -0.104 -0.103 0.007 0.006 0.006 0.008 0.005 32 6.784 1.864 -0.042 1.762 1.705 1.767 -0.102 -0.099 -0.103 0.007 0.005 0.006 0.008 0.005 33 6.793 1.863 -0.042 1.759 1.735 1.752 -0.100 -0.103 -0.102 0.007 0.006 0.006 0.007 0.005 34 6.817 1.861 -0.045 1.777 1.723 1.779 -0.110 -0.094 -0.109 0.008 0.006 0.006 0.008 0.006 35 6.804 1.864 -0.044 1.760 1.742 1.760 -0.102 -0.104 -0.105 0.007 0.006 0.006 0.008 0.006 36 6.788 1.866 -0.043 1.763 1.712 1.763 -0.103 -0.100 -0.102 0.007 0.006 0.006 0.008 0.005 38 6.806 1.861 -0.043 1.751 1.745 1.767 -0.098 -0.102 -0.107 0.007 0.006 0.006 0.008 0.006 40 6.813 1.860 -0.043 1.753 1.756 1.765 -0.100 -0.105 -0.106 0.008 0.006 0.006 0.008 0.006 42 6.820 1.861 -0.045 1.750 1.754 1.780 -0.100 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 44 6.816 1.860 -0.044 1.755 1.756 1.768 -0.101 -0.105 -0.106 0.008 0.006 0.006 0.008 0.006 46 6.816 1.860 -0.044 1.749 1.752 1.776 -0.100 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 48 6.807 1.861 -0.043 1.756 1.747 1.762 -0.101 -0.104 -0.105 0.007 0.006 0.006 0.008 0.006 55 6.832 1.858 -0.045 1.770 1.754 1.779 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.836 1.858 -0.046 1.772 1.753 1.783 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 57 6.834 1.858 -0.046 1.770 1.755 1.781 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.837 1.858 -0.046 1.772 1.753 1.784 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 59 6.835 1.858 -0.046 1.771 1.756 1.781 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.819 1.859 -0.044 1.763 1.742 1.779 -0.103 -0.106 -0.106 0.008 0.006 0.006 0.008 0.006 62 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.843 1.860 -0.048 1.767 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.843 1.859 -0.048 1.768 1.778 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.870 -0.051 1.763 1.720 1.812 -0.107 -0.100 -0.112 0.009 0.007 0.006 0.009 0.007 81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.108 -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 -0.083 -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 2.691 1.452 0.009 0.219 0.399 0.262 0.041 0.006 0.020 0.049 0.056 0.064 0.046 0.068 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 981 MB siesta: ============================== Begin CG move = 119 ============================== outcoor: Atomic coordinates (fractional): 1.00430209 0.65805521 0.38007020 1 1 Zn 0.50449122 0.66037198 0.37693367 1 2 Zn 1.01001611 0.33073102 0.38021752 1 3 Zn 0.49537006 0.32953172 0.37697233 1 4 Zn 1.00539181 0.99512075 0.37689930 1 5 Zn 0.50419709 0.99477058 0.38020582 1 6 Zn 0.68879976 0.63717892 0.39146412 2 7 O 0.18604482 0.65915043 0.38736248 2 8 O 0.68258989 0.35007321 0.39091243 2 9 O 0.19264447 0.32868126 0.38701942 2 10 O 0.68502080 0.99466404 0.39227933 2 11 O 0.18595858 0.99649975 0.38704529 2 12 O 0.23534706 0.16117657 0.35288993 1 13 Zn 0.43330976 0.15985704 0.35238659 2 14 O 0.73559848 0.82849414 0.35912358 1 15 Zn 0.92727219 0.82542365 0.35342548 2 16 O 0.23530891 0.82783315 0.35566930 1 17 Zn 0.43298388 0.82802195 0.35314905 2 18 O 0.73617234 0.49423822 0.34148216 1 19 Zn 0.92756585 0.49301823 0.34961605 2 20 O 0.23469980 0.49545299 0.35273075 1 21 Zn 0.43194365 0.49668388 0.34961856 2 22 O 0.73587219 0.16144119 0.35927679 1 23 Zn 0.92783589 0.16603486 0.35379831 2 24 O 0.49324756 0.16089744 0.28631447 1 25 Zn 0.98570686 0.82833873 0.28668272 1 26 Zn 0.48541116 0.82928130 0.28647647 1 27 Zn 0.98749783 0.49498237 0.28336427 1 28 Zn 0.47555524 0.49517844 0.28285464 1 29 Zn 0.98460934 0.16179493 0.28658318 1 30 Zn 0.17841988 0.16143910 0.28743074 2 31 O 0.68088398 0.82757836 0.29244273 2 32 O 0.18084569 0.82904323 0.28885274 2 33 O 0.67087677 0.49678410 0.28179026 2 34 O 0.18213416 0.49506897 0.28665620 2 35 O 0.68599532 0.16476289 0.29219174 2 36 O 0.23559253 0.99473439 0.25248592 1 37 Zn 0.43253113 0.99612661 0.25298016 2 38 O 0.73492821 0.67126709 0.25178790 1 39 Zn 0.92843541 0.66373849 0.25230225 2 40 O 0.23433908 0.66393108 0.25222737 1 41 Zn 0.42842970 0.66670708 0.25188689 2 42 O 0.73526926 0.32476975 0.25170067 1 43 Zn 0.92855073 0.32703315 0.25213878 2 44 O 0.23488738 0.32682606 0.25206459 1 45 Zn 0.42987718 0.32309664 0.25208085 2 46 O 0.73471664 0.99503453 0.25492920 1 47 Zn 0.92843513 0.99478501 0.25302498 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 0.75707094 0.48969340 0.42830785 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 0.4502 D Electric field for dipole correction = -0.000000 -0.000000 -0.000217 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.5479 -92231.5479 -92231.5562 0.0189 -3.5400 Dipole moment in unit cell = 0.0000 0.0000 0.3884 D Electric field for dipole correction = -0.000000 -0.000000 -0.000187 Ry/Bohr/e siesta: 2 -92231.5484 -92231.5477 -92231.5560 0.0035 -3.5387 Dipole moment in unit cell = 0.0000 0.0000 0.4152 D Electric field for dipole correction = -0.000000 -0.000000 -0.000200 Ry/Bohr/e siesta: 3 -92231.5481 -92231.5479 -92231.5563 0.0071 -3.5393 Dipole moment in unit cell = 0.0000 0.0000 0.4523 D Electric field for dipole correction = -0.000000 -0.000000 -0.000218 Ry/Bohr/e siesta: 4 -92231.5480 -92231.5479 -92231.5562 0.0035 -3.5403 Dipole moment in unit cell = 0.0000 0.0000 0.4565 D Electric field for dipole correction = -0.000000 -0.000000 -0.000220 Ry/Bohr/e siesta: 5 -92231.5479 -92231.5478 -92231.5562 0.0024 -3.5404 Dipole moment in unit cell = 0.0000 0.0000 0.4446 D Electric field for dipole correction = -0.000000 -0.000000 -0.000214 Ry/Bohr/e siesta: 6 -92231.5479 -92231.5478 -92231.5561 0.0004 -3.5399 Dipole moment in unit cell = 0.0000 0.0000 0.4425 D Electric field for dipole correction = -0.000000 -0.000000 -0.000213 Ry/Bohr/e siesta: E_KS(eV) = -92231.5478 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.480823 -4.634514 -0.551780 ---------------------------------------- Max 1.381697 Res 0.350533 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.099112 constrained Stress-tensor-Voigt (kbar): -21.14 -29.15 -13.50 -0.01 -0.67 0.97 (Free)E + p*V (eV/cell) -92191.2144 Target enthalpy (eV/cell) -92231.5561 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 11.255 0.485 0.207 1.978 1.979 1.974 1.976 1.969 0.008 0.005 0.003 0.005 0.008 0.232 0.190 0.236 2 11.209 0.482 0.208 1.976 1.979 1.975 1.978 1.974 0.007 0.005 0.003 0.003 0.009 0.237 0.161 0.214 3 11.262 0.492 0.207 1.978 1.980 1.974 1.975 1.969 0.008 0.004 0.003 0.006 0.008 0.231 0.190 0.238 4 11.201 0.479 0.205 1.977 1.978 1.975 1.980 1.973 0.007 0.005 0.002 0.003 0.009 0.236 0.160 0.213 5 11.224 0.472 0.210 1.978 1.982 1.971 1.982 1.970 0.007 0.003 0.002 0.002 0.008 0.232 0.176 0.228 6 11.206 0.465 0.210 1.980 1.980 1.975 1.980 1.972 0.006 0.004 0.002 0.003 0.008 0.231 0.174 0.218 13 11.213 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 0.216 15 11.226 0.415 0.206 1.982 1.976 1.977 1.983 1.973 0.004 0.006 0.007 0.005 0.006 0.224 0.237 0.226 17 11.214 0.378 0.222 1.982 1.974 1.978 1.983 1.972 0.003 0.006 0.007 0.003 0.005 0.242 0.242 0.215 19 11.207 0.370 0.267 1.985 1.977 1.963 1.974 1.976 0.003 0.008 0.005 0.007 0.005 0.211 0.218 0.236 21 11.216 0.370 0.227 1.983 1.973 1.977 1.982 1.973 0.002 0.006 0.007 0.004 0.005 0.244 0.243 0.219 23 11.219 0.414 0.203 1.982 1.976 1.977 1.983 1.973 0.004 0.006 0.007 0.005 0.006 0.224 0.235 0.223 25 11.216 0.397 0.215 1.981 1.975 1.977 1.979 1.975 0.004 0.005 0.006 0.005 0.006 0.237 0.226 0.228 26 11.216 0.405 0.206 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.005 0.006 0.235 0.225 0.229 27 11.212 0.397 0.213 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.007 0.004 0.006 0.237 0.225 0.226 28 11.213 0.390 0.217 1.981 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.236 0.226 0.231 29 11.190 0.366 0.227 1.982 1.973 1.976 1.982 1.974 0.004 0.006 0.006 0.003 0.006 0.237 0.224 0.222 30 11.209 0.399 0.207 1.982 1.974 1.977 1.981 1.975 0.005 0.005 0.006 0.005 0.006 0.234 0.225 0.227 37 11.210 0.411 0.199 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.228 0.231 0.223 39 11.203 0.390 0.213 1.982 1.976 1.974 1.980 1.976 0.004 0.006 0.007 0.005 0.006 0.224 0.233 0.226 41 11.204 0.390 0.211 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 43 11.198 0.382 0.217 1.982 1.976 1.975 1.981 1.975 0.004 0.006 0.006 0.005 0.006 0.224 0.233 0.227 45 11.201 0.388 0.211 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.230 0.231 0.224 47 11.238 0.449 0.182 1.984 1.975 1.976 1.982 1.975 0.004 0.006 0.007 0.005 0.006 0.225 0.233 0.227 49 11.178 0.345 0.234 1.980 1.975 1.977 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.225 50 11.174 0.337 0.238 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.228 0.225 51 11.170 0.332 0.241 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.227 0.224 52 11.173 0.335 0.239 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.228 0.225 53 11.172 0.333 0.241 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.228 0.224 54 11.174 0.345 0.233 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.226 0.223 61 11.152 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.227 0.229 63 11.156 0.311 0.251 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.228 0.229 65 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 67 11.148 0.305 0.254 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.226 0.226 0.229 69 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 71 11.154 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 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 1.981 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 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.729 1.840 -0.030 1.755 1.734 1.674 -0.104 -0.091 -0.076 0.007 0.006 0.004 0.005 0.005 8 6.780 1.882 -0.046 1.705 1.854 1.650 -0.084 -0.135 -0.078 0.007 0.006 0.006 0.006 0.006 9 6.733 1.837 -0.029 1.757 1.735 1.679 -0.103 -0.092 -0.077 0.007 0.005 0.004 0.005 0.005 10 6.775 1.888 -0.048 1.708 1.846 1.645 -0.084 -0.133 -0.079 0.007 0.006 0.006 0.006 0.005 11 6.776 1.888 -0.048 1.666 1.872 1.667 -0.080 -0.140 -0.079 0.007 0.006 0.006 0.006 0.005 12 6.782 1.885 -0.047 1.704 1.860 1.648 -0.084 -0.138 -0.077 0.007 0.006 0.006 0.006 0.006 14 6.810 1.874 -0.051 1.718 1.737 1.801 -0.091 -0.100 -0.114 0.009 0.006 0.006 0.008 0.007 16 6.807 1.871 -0.049 1.736 1.747 1.775 -0.098 -0.103 -0.106 0.008 0.006 0.005 0.008 0.007 18 6.806 1.874 -0.050 1.720 1.737 1.795 -0.091 -0.100 -0.112 0.008 0.006 0.005 0.008 0.007 20 6.776 1.875 -0.049 1.750 1.722 1.745 -0.100 -0.099 -0.100 0.007 0.006 0.006 0.008 0.006 22 6.816 1.872 -0.051 1.727 1.732 1.810 -0.094 -0.100 -0.115 0.008 0.007 0.005 0.009 0.006 24 6.804 1.871 -0.048 1.736 1.747 1.771 -0.097 -0.103 -0.106 0.008 0.006 0.005 0.008 0.007 31 6.803 1.862 -0.043 1.765 1.740 1.756 -0.103 -0.104 -0.103 0.007 0.006 0.006 0.008 0.005 32 6.784 1.864 -0.042 1.762 1.705 1.768 -0.102 -0.099 -0.104 0.007 0.005 0.006 0.008 0.005 33 6.794 1.863 -0.042 1.760 1.735 1.752 -0.101 -0.103 -0.102 0.007 0.006 0.006 0.007 0.005 34 6.817 1.861 -0.045 1.777 1.723 1.780 -0.110 -0.094 -0.109 0.008 0.006 0.006 0.008 0.006 35 6.804 1.864 -0.044 1.760 1.742 1.760 -0.102 -0.104 -0.105 0.007 0.006 0.006 0.008 0.006 36 6.788 1.866 -0.043 1.763 1.712 1.763 -0.103 -0.100 -0.102 0.007 0.006 0.006 0.008 0.005 38 6.806 1.861 -0.043 1.751 1.745 1.767 -0.098 -0.102 -0.107 0.007 0.006 0.006 0.008 0.006 40 6.814 1.860 -0.043 1.753 1.756 1.766 -0.100 -0.105 -0.106 0.008 0.006 0.006 0.008 0.006 42 6.820 1.861 -0.045 1.750 1.754 1.780 -0.100 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 44 6.816 1.860 -0.044 1.755 1.756 1.768 -0.101 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 46 6.816 1.860 -0.044 1.749 1.752 1.776 -0.100 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 48 6.807 1.861 -0.043 1.756 1.747 1.762 -0.101 -0.104 -0.105 0.007 0.006 0.006 0.008 0.006 55 6.832 1.858 -0.045 1.770 1.754 1.779 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.836 1.858 -0.046 1.772 1.753 1.783 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 57 6.834 1.858 -0.046 1.770 1.755 1.781 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.837 1.858 -0.046 1.772 1.753 1.784 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 59 6.835 1.858 -0.046 1.771 1.756 1.781 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.819 1.859 -0.044 1.763 1.742 1.779 -0.103 -0.106 -0.105 0.008 0.006 0.006 0.008 0.006 62 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.843 1.860 -0.048 1.767 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.843 1.859 -0.048 1.768 1.778 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.870 -0.051 1.763 1.720 1.812 -0.107 -0.100 -0.112 0.009 0.007 0.006 0.009 0.007 81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.108 -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 -0.083 -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 2.691 1.453 0.009 0.218 0.398 0.262 0.041 0.006 0.020 0.049 0.056 0.064 0.046 0.068 mulliken: Qtot = 867.000 cgvc: Finished line minimization 45. Mean atomic displacement = 0.0056 * Maximum dynamic memory allocated = 983 MB siesta: ============================== Begin CG move = 120 ============================== outcoor: Atomic coordinates (fractional): 1.00414259 0.65782268 0.38020249 1 1 Zn 0.50459033 0.66036726 0.37692963 1 2 Zn 1.00885883 0.33079958 0.38022138 1 3 Zn 0.49592964 0.32959664 0.37715486 1 4 Zn 1.00543561 0.99503185 0.37689351 1 5 Zn 0.50452688 0.99471087 0.38017363 1 6 Zn 0.68884271 0.63751343 0.39145305 2 7 O 0.18581799 0.65905279 0.38733144 2 8 O 0.68374524 0.35005719 0.39089254 2 9 O 0.19182925 0.32865769 0.38684356 2 10 O 0.68493763 0.99493557 0.39224715 2 11 O 0.18606868 0.99655836 0.38716475 2 12 O 0.23527795 0.16115229 0.35293097 1 13 Zn 0.43335611 0.15986942 0.35227816 2 14 O 0.73576976 0.82838071 0.35909118 1 15 Zn 0.92725945 0.82521810 0.35338704 2 16 O 0.23506157 0.82775357 0.35572449 1 17 Zn 0.43314108 0.82791643 0.35321664 2 18 O 0.73637141 0.49402874 0.34151210 1 19 Zn 0.92770900 0.49321115 0.34972437 2 20 O 0.23487007 0.49538886 0.35271553 1 21 Zn 0.43214715 0.49640014 0.34962374 2 22 O 0.73591274 0.16173039 0.35922822 1 23 Zn 0.92807469 0.16585942 0.35372174 2 24 O 0.49322494 0.16085962 0.28624702 1 25 Zn 0.98564050 0.82824045 0.28663965 1 26 Zn 0.48537696 0.82899943 0.28649202 1 27 Zn 0.98764680 0.49498096 0.28340540 1 28 Zn 0.47536439 0.49506967 0.28288442 1 29 Zn 0.98464115 0.16178093 0.28660581 1 30 Zn 0.17858480 0.16141726 0.28750598 2 31 O 0.68078459 0.82760374 0.29239309 2 32 O 0.18069917 0.82906360 0.28880051 2 33 O 0.67123191 0.49691695 0.28183046 2 34 O 0.18222391 0.49504777 0.28671552 2 35 O 0.68596180 0.16478900 0.29209578 2 36 O 0.23549996 0.99472332 0.25246331 1 37 Zn 0.43249819 0.99574799 0.25294659 2 38 O 0.73499055 0.67133348 0.25179509 1 39 Zn 0.92845433 0.66352472 0.25231690 2 40 O 0.23436072 0.66382275 0.25222697 1 41 Zn 0.42842357 0.66631470 0.25192739 2 42 O 0.73521762 0.32496918 0.25169645 1 43 Zn 0.92867656 0.32703139 0.25216774 2 44 O 0.23499147 0.32686728 0.25205671 1 45 Zn 0.42973102 0.32329484 0.25206771 2 46 O 0.73458718 0.99496932 0.25490862 1 47 Zn 0.92834083 0.99488738 0.25302362 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 0.75769762 0.49028947 0.42834900 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 0.4767 D Electric field for dipole correction = -0.000000 -0.000000 -0.000230 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.5523 -92231.5315 -92231.5398 0.0226 -3.5369 Dipole moment in unit cell = 0.0000 0.0000 0.2581 D Electric field for dipole correction = -0.000000 -0.000000 -0.000124 Ry/Bohr/e siesta: 2 -92231.5569 -92231.5497 -92231.5581 0.0128 -3.5448 Dipole moment in unit cell = 0.0000 0.0000 0.3838 D Electric field for dipole correction = -0.000000 -0.000000 -0.000185 Ry/Bohr/e siesta: 3 -92231.5520 -92231.5408 -92231.5492 0.0120 -3.5403 Dipole moment in unit cell = 0.0000 0.0000 0.4752 D Electric field for dipole correction = -0.000000 -0.000000 -0.000229 Ry/Bohr/e siesta: 4 -92231.5517 -92231.5453 -92231.5536 0.0066 -3.5424 Dipole moment in unit cell = 0.0000 0.0000 0.4732 D Electric field for dipole correction = -0.000000 -0.000000 -0.000228 Ry/Bohr/e siesta: 5 -92231.5518 -92231.5464 -92231.5548 0.0052 -3.5425 Dipole moment in unit cell = 0.0000 0.0000 0.4501 D Electric field for dipole correction = -0.000000 -0.000000 -0.000217 Ry/Bohr/e siesta: 6 -92231.5515 -92231.5500 -92231.5584 0.0011 -3.5378 Dipole moment in unit cell = 0.0000 0.0000 0.4630 D Electric field for dipole correction = -0.000000 -0.000000 -0.000223 Ry/Bohr/e siesta: 7 -92231.5514 -92231.5505 -92231.5589 0.0008 -3.5391 Dipole moment in unit cell = 0.0000 0.0000 0.4541 D Electric field for dipole correction = -0.000000 -0.000000 -0.000219 Ry/Bohr/e siesta: 8 -92231.5514 -92231.5510 -92231.5593 0.0003 -3.5393 Dipole moment in unit cell = 0.0000 0.0000 0.4537 D Electric field for dipole correction = -0.000000 -0.000000 -0.000219 Ry/Bohr/e siesta: E_KS(eV) = -92231.5512 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.318644 -4.570737 -0.607872 ---------------------------------------- Max 1.381570 Res 0.350381 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.119046 constrained Stress-tensor-Voigt (kbar): -21.04 -29.13 -13.51 0.02 -0.61 0.96 (Free)E + p*V (eV/cell) -92191.2848 Target enthalpy (eV/cell) -92231.5596 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 11.254 0.484 0.208 1.978 1.979 1.974 1.976 1.969 0.008 0.005 0.003 0.005 0.008 0.231 0.190 0.236 2 11.208 0.481 0.208 1.976 1.979 1.975 1.978 1.974 0.007 0.005 0.002 0.003 0.009 0.238 0.161 0.214 3 11.260 0.489 0.208 1.977 1.979 1.974 1.975 1.969 0.008 0.004 0.003 0.005 0.008 0.231 0.190 0.238 4 11.204 0.483 0.203 1.977 1.978 1.975 1.980 1.973 0.007 0.005 0.002 0.003 0.009 0.236 0.159 0.213 5 11.225 0.473 0.210 1.979 1.982 1.971 1.982 1.970 0.007 0.003 0.002 0.002 0.008 0.232 0.176 0.228 6 11.206 0.465 0.210 1.980 1.980 1.975 1.980 1.972 0.006 0.004 0.002 0.003 0.008 0.231 0.174 0.218 13 11.212 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 0.216 15 11.226 0.415 0.205 1.982 1.976 1.977 1.983 1.973 0.004 0.006 0.007 0.005 0.006 0.224 0.237 0.226 17 11.215 0.380 0.222 1.982 1.974 1.978 1.983 1.972 0.003 0.006 0.007 0.003 0.006 0.242 0.242 0.215 19 11.206 0.369 0.268 1.985 1.977 1.963 1.974 1.976 0.003 0.008 0.005 0.007 0.005 0.212 0.218 0.236 21 11.215 0.370 0.227 1.983 1.973 1.977 1.982 1.973 0.002 0.006 0.007 0.004 0.005 0.244 0.243 0.218 23 11.220 0.414 0.203 1.982 1.976 1.977 1.983 1.973 0.004 0.006 0.007 0.005 0.006 0.225 0.236 0.223 25 11.216 0.398 0.214 1.981 1.975 1.977 1.979 1.975 0.004 0.005 0.006 0.005 0.006 0.237 0.226 0.228 26 11.216 0.405 0.206 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.005 0.006 0.235 0.225 0.229 27 11.212 0.397 0.213 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.007 0.004 0.006 0.237 0.225 0.226 28 11.213 0.390 0.217 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.236 0.225 0.231 29 11.189 0.365 0.227 1.982 1.973 1.976 1.982 1.974 0.004 0.006 0.006 0.003 0.006 0.237 0.224 0.222 30 11.209 0.398 0.208 1.982 1.974 1.977 1.981 1.975 0.005 0.005 0.006 0.005 0.006 0.234 0.225 0.227 37 11.210 0.411 0.199 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.228 0.231 0.223 39 11.202 0.389 0.213 1.982 1.976 1.975 1.980 1.976 0.004 0.006 0.007 0.005 0.006 0.224 0.233 0.226 41 11.204 0.390 0.211 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 43 11.198 0.382 0.217 1.982 1.976 1.975 1.981 1.975 0.004 0.006 0.006 0.005 0.006 0.224 0.233 0.227 45 11.201 0.388 0.212 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.230 0.231 0.224 47 11.237 0.448 0.183 1.984 1.975 1.976 1.982 1.975 0.004 0.006 0.007 0.005 0.006 0.225 0.233 0.227 49 11.178 0.345 0.234 1.980 1.975 1.977 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.225 50 11.174 0.337 0.238 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.228 0.225 51 11.170 0.332 0.241 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.227 0.224 52 11.173 0.335 0.239 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.228 0.225 53 11.172 0.333 0.241 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.228 0.224 54 11.174 0.345 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 0.223 61 11.152 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.227 0.229 63 11.156 0.311 0.251 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.228 0.229 65 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 67 11.148 0.305 0.254 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.226 0.226 0.229 69 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 71 11.154 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 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 1.981 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 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.729 1.839 -0.029 1.755 1.735 1.674 -0.104 -0.092 -0.075 0.007 0.006 0.004 0.005 0.005 8 6.780 1.882 -0.046 1.705 1.854 1.651 -0.084 -0.135 -0.078 0.007 0.006 0.006 0.006 0.006 9 6.732 1.837 -0.029 1.756 1.735 1.679 -0.103 -0.091 -0.078 0.007 0.005 0.004 0.005 0.005 10 6.776 1.887 -0.047 1.707 1.848 1.646 -0.084 -0.133 -0.079 0.007 0.006 0.006 0.006 0.005 11 6.776 1.888 -0.048 1.666 1.872 1.666 -0.080 -0.140 -0.079 0.007 0.006 0.006 0.006 0.005 12 6.782 1.885 -0.047 1.704 1.859 1.648 -0.084 -0.138 -0.077 0.007 0.006 0.006 0.006 0.006 14 6.808 1.874 -0.050 1.718 1.735 1.800 -0.091 -0.100 -0.113 0.009 0.006 0.006 0.008 0.007 16 6.807 1.871 -0.049 1.736 1.747 1.774 -0.098 -0.103 -0.106 0.008 0.006 0.005 0.008 0.007 18 6.806 1.874 -0.050 1.719 1.737 1.795 -0.091 -0.100 -0.112 0.008 0.006 0.005 0.008 0.007 20 6.778 1.875 -0.050 1.751 1.723 1.747 -0.100 -0.100 -0.101 0.007 0.006 0.006 0.008 0.006 22 6.816 1.872 -0.051 1.728 1.732 1.809 -0.094 -0.100 -0.115 0.008 0.007 0.005 0.009 0.006 24 6.805 1.871 -0.049 1.736 1.747 1.773 -0.098 -0.103 -0.106 0.008 0.006 0.005 0.008 0.007 31 6.803 1.862 -0.043 1.765 1.739 1.756 -0.103 -0.103 -0.103 0.007 0.006 0.006 0.008 0.005 32 6.785 1.864 -0.042 1.762 1.705 1.768 -0.102 -0.099 -0.104 0.007 0.005 0.006 0.008 0.005 33 6.793 1.863 -0.042 1.759 1.735 1.752 -0.100 -0.103 -0.102 0.007 0.006 0.006 0.007 0.005 34 6.816 1.861 -0.045 1.776 1.722 1.780 -0.110 -0.094 -0.110 0.008 0.006 0.006 0.008 0.006 35 6.804 1.864 -0.044 1.760 1.742 1.760 -0.102 -0.104 -0.105 0.007 0.006 0.006 0.008 0.006 36 6.788 1.866 -0.043 1.763 1.712 1.763 -0.103 -0.100 -0.102 0.007 0.006 0.006 0.008 0.005 38 6.806 1.861 -0.043 1.751 1.745 1.767 -0.098 -0.102 -0.107 0.007 0.006 0.006 0.008 0.006 40 6.814 1.860 -0.043 1.753 1.756 1.766 -0.100 -0.105 -0.106 0.008 0.006 0.006 0.008 0.006 42 6.820 1.861 -0.045 1.750 1.754 1.780 -0.100 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 44 6.816 1.860 -0.044 1.755 1.756 1.768 -0.101 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 46 6.816 1.860 -0.044 1.749 1.752 1.776 -0.100 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 48 6.807 1.861 -0.043 1.756 1.747 1.762 -0.101 -0.104 -0.105 0.007 0.006 0.006 0.008 0.006 55 6.832 1.858 -0.045 1.770 1.754 1.779 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.836 1.858 -0.046 1.772 1.753 1.783 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 57 6.834 1.858 -0.046 1.770 1.755 1.781 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.837 1.858 -0.046 1.772 1.753 1.784 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 59 6.835 1.858 -0.046 1.771 1.756 1.781 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.819 1.859 -0.044 1.763 1.743 1.779 -0.103 -0.106 -0.106 0.008 0.006 0.006 0.008 0.006 62 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.843 1.860 -0.048 1.767 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.843 1.859 -0.048 1.768 1.778 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.870 -0.051 1.763 1.720 1.812 -0.107 -0.100 -0.112 0.009 0.007 0.006 0.009 0.007 81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.108 -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 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 97 2.693 1.454 0.009 0.219 0.398 0.262 0.041 0.007 0.020 0.049 0.056 0.064 0.046 0.068 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 983 MB siesta: ============================== Begin CG move = 121 ============================== outcoor: Atomic coordinates (fractional): 1.00388739 0.65745063 0.38041416 1 1 Zn 0.50474890 0.66035971 0.37692317 1 2 Zn 1.00700719 0.33090929 0.38022755 1 3 Zn 0.49682497 0.32970051 0.37744692 1 4 Zn 1.00550569 0.99488961 0.37688426 1 5 Zn 0.50505455 0.99461533 0.38012213 1 6 Zn 0.68891142 0.63804864 0.39143532 2 7 O 0.18545505 0.65889655 0.38728178 2 8 O 0.68559380 0.35003156 0.39086071 2 9 O 0.19052490 0.32861999 0.38656217 2 10 O 0.68480456 0.99537001 0.39219566 2 11 O 0.18624485 0.99665213 0.38735589 2 12 O 0.23516738 0.16111345 0.35299664 1 13 Zn 0.43343027 0.15988923 0.35210466 2 14 O 0.73604381 0.82819923 0.35903934 1 15 Zn 0.92723906 0.82488922 0.35332554 2 16 O 0.23466581 0.82762623 0.35581279 1 17 Zn 0.43339260 0.82774759 0.35332479 2 18 O 0.73668993 0.49369357 0.34156001 1 19 Zn 0.92793804 0.49351982 0.34989767 2 20 O 0.23514252 0.49528624 0.35269117 1 21 Zn 0.43247274 0.49594616 0.34963202 2 22 O 0.73597762 0.16219310 0.35915050 1 23 Zn 0.92845678 0.16557871 0.35359924 2 24 O 0.49318876 0.16079911 0.28613909 1 25 Zn 0.98553434 0.82808319 0.28657074 1 26 Zn 0.48532225 0.82854845 0.28651691 1 27 Zn 0.98788516 0.49497871 0.28347122 1 28 Zn 0.47505902 0.49489564 0.28293206 1 29 Zn 0.98469204 0.16175853 0.28664202 1 30 Zn 0.17884867 0.16138231 0.28762636 2 31 O 0.68062558 0.82764436 0.29231365 2 32 O 0.18046475 0.82909620 0.28871694 2 33 O 0.67180013 0.49712951 0.28189478 2 34 O 0.18236752 0.49501386 0.28681045 2 35 O 0.68590817 0.16483078 0.29194224 2 36 O 0.23535183 0.99470560 0.25242712 1 37 Zn 0.43244549 0.99514219 0.25289286 2 38 O 0.73509029 0.67143970 0.25180659 1 39 Zn 0.92848460 0.66318269 0.25234033 2 40 O 0.23439533 0.66364942 0.25222634 1 41 Zn 0.42841376 0.66568689 0.25199220 2 42 O 0.73513501 0.32528827 0.25168968 1 43 Zn 0.92887791 0.32702857 0.25221408 2 44 O 0.23515800 0.32693323 0.25204410 1 45 Zn 0.42949716 0.32361194 0.25204668 2 46 O 0.73438004 0.99486497 0.25487570 1 47 Zn 0.92818994 0.99505117 0.25302144 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 0.75870032 0.49124318 0.42841484 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 0.5208 D Electric field for dipole correction = -0.000000 -0.000000 -0.000251 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.5489 -92231.5167 -92231.5250 0.0319 -3.5353 Dipole moment in unit cell = -0.0000 -0.0000 -0.0489 D Electric field for dipole correction = 0.000000 0.000000 0.000024 Ry/Bohr/e siesta: 2 -92231.5666 -92231.5413 -92231.5497 0.0262 -3.5450 Dipole moment in unit cell = 0.0000 0.0000 0.3696 D Electric field for dipole correction = -0.000000 -0.000000 -0.000178 Ry/Bohr/e siesta: 3 -92231.5471 -92231.5256 -92231.5340 0.0227 -3.5369 Dipole moment in unit cell = 0.0000 0.0000 0.4228 D Electric field for dipole correction = -0.000000 -0.000000 -0.000204 Ry/Bohr/e siesta: 4 -92231.5467 -92231.5294 -92231.5377 0.0183 -3.5391 Dipole moment in unit cell = 0.0000 0.0000 0.4824 D Electric field for dipole correction = -0.000000 -0.000000 -0.000232 Ry/Bohr/e siesta: 5 -92231.5471 -92231.5359 -92231.5443 0.0103 -3.5427 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: 6 -92231.5465 -92231.5425 -92231.5509 0.0031 -3.5373 Dipole moment in unit cell = 0.0000 0.0000 0.4554 D Electric field for dipole correction = -0.000000 -0.000000 -0.000220 Ry/Bohr/e siesta: 7 -92231.5465 -92231.5435 -92231.5518 0.0022 -3.5358 Dipole moment in unit cell = 0.0000 0.0000 0.4677 D Electric field for dipole correction = -0.000000 -0.000000 -0.000225 Ry/Bohr/e siesta: 8 -92231.5463 -92231.5455 -92231.5538 0.0005 -3.5382 Dipole moment in unit cell = 0.0000 0.0000 0.4683 D Electric field for dipole correction = -0.000000 -0.000000 -0.000226 Ry/Bohr/e siesta: 9 -92231.5463 -92231.5455 -92231.5538 0.0005 -3.5383 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: 10 -92231.5463 -92231.5460 -92231.5543 0.0003 -3.5378 Dipole moment in unit cell = 0.0000 0.0000 0.4646 D Electric field for dipole correction = -0.000000 -0.000000 -0.000224 Ry/Bohr/e siesta: E_KS(eV) = -92231.5460 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.184389 -4.459247 -0.690975 ---------------------------------------- Max 1.381771 Res 0.352059 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.207206 constrained Stress-tensor-Voigt (kbar): -20.94 -29.12 -13.57 0.03 -0.52 0.94 (Free)E + p*V (eV/cell) -92191.3156 Target enthalpy (eV/cell) -92231.5544 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 11.253 0.481 0.209 1.978 1.979 1.974 1.976 1.969 0.008 0.005 0.003 0.005 0.008 0.231 0.191 0.236 2 11.209 0.481 0.208 1.976 1.979 1.975 1.978 1.973 0.007 0.005 0.002 0.003 0.009 0.238 0.161 0.214 3 11.256 0.485 0.208 1.977 1.979 1.974 1.975 1.970 0.008 0.005 0.003 0.005 0.008 0.231 0.190 0.238 4 11.209 0.491 0.200 1.977 1.978 1.976 1.980 1.974 0.007 0.005 0.002 0.003 0.009 0.236 0.158 0.213 5 11.225 0.474 0.209 1.979 1.982 1.971 1.982 1.970 0.007 0.003 0.002 0.002 0.008 0.232 0.176 0.228 6 11.207 0.464 0.210 1.980 1.980 1.974 1.979 1.972 0.006 0.004 0.002 0.003 0.008 0.231 0.175 0.218 13 11.211 0.371 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 0.216 15 11.226 0.415 0.205 1.982 1.976 1.977 1.983 1.973 0.004 0.006 0.007 0.005 0.006 0.224 0.237 0.226 17 11.217 0.383 0.220 1.982 1.974 1.978 1.983 1.972 0.003 0.006 0.007 0.003 0.006 0.242 0.242 0.215 19 11.205 0.367 0.268 1.985 1.977 1.963 1.974 1.976 0.003 0.008 0.005 0.006 0.005 0.212 0.218 0.236 21 11.214 0.371 0.226 1.983 1.973 1.977 1.982 1.973 0.003 0.006 0.007 0.004 0.005 0.244 0.243 0.217 23 11.220 0.414 0.203 1.982 1.976 1.977 1.983 1.973 0.004 0.006 0.007 0.005 0.006 0.225 0.236 0.223 25 11.217 0.400 0.213 1.981 1.975 1.977 1.979 1.975 0.004 0.005 0.006 0.005 0.006 0.237 0.226 0.227 26 11.216 0.405 0.205 1.982 1.974 1.977 1.981 1.975 0.005 0.005 0.006 0.005 0.006 0.235 0.225 0.229 27 11.212 0.397 0.213 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.007 0.004 0.006 0.237 0.225 0.226 28 11.212 0.389 0.217 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.236 0.225 0.231 29 11.188 0.364 0.228 1.982 1.973 1.976 1.982 1.974 0.004 0.006 0.006 0.003 0.006 0.237 0.224 0.221 30 11.208 0.397 0.208 1.982 1.974 1.977 1.981 1.975 0.005 0.005 0.006 0.005 0.006 0.234 0.225 0.227 37 11.210 0.411 0.199 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.229 0.231 0.223 39 11.202 0.388 0.214 1.982 1.976 1.975 1.980 1.976 0.004 0.006 0.007 0.005 0.006 0.225 0.233 0.226 41 11.204 0.390 0.211 1.983 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.006 0.231 0.232 0.224 43 11.198 0.382 0.217 1.982 1.976 1.975 1.981 1.975 0.004 0.006 0.006 0.005 0.006 0.224 0.233 0.227 45 11.200 0.387 0.212 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.230 0.231 0.224 47 11.236 0.447 0.183 1.984 1.975 1.976 1.982 1.975 0.004 0.006 0.007 0.005 0.006 0.226 0.233 0.227 49 11.178 0.345 0.234 1.980 1.975 1.977 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.225 50 11.174 0.337 0.238 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.228 0.225 51 11.170 0.333 0.241 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.227 0.224 52 11.173 0.335 0.239 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.228 0.225 53 11.172 0.333 0.241 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.228 0.224 54 11.174 0.345 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 0.223 61 11.152 0.308 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 11.156 0.311 0.251 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.228 0.229 65 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 67 11.148 0.305 0.254 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.226 0.226 0.229 69 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 71 11.154 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 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 1.981 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 6.729 1.839 -0.029 1.754 1.736 1.674 -0.104 -0.092 -0.075 0.007 0.006 0.004 0.005 0.005 8 6.781 1.881 -0.046 1.705 1.855 1.651 -0.084 -0.135 -0.078 0.007 0.006 0.006 0.006 0.006 9 6.732 1.838 -0.029 1.754 1.735 1.680 -0.103 -0.091 -0.078 0.007 0.005 0.004 0.005 0.005 10 6.777 1.885 -0.047 1.706 1.851 1.648 -0.084 -0.134 -0.080 0.007 0.006 0.006 0.006 0.005 11 6.777 1.888 -0.048 1.667 1.872 1.666 -0.081 -0.140 -0.078 0.007 0.006 0.006 0.006 0.005 12 6.781 1.886 -0.047 1.704 1.858 1.647 -0.084 -0.138 -0.077 0.007 0.006 0.006 0.006 0.005 14 6.805 1.875 -0.050 1.718 1.733 1.798 -0.091 -0.099 -0.113 0.008 0.006 0.005 0.008 0.006 16 6.806 1.871 -0.049 1.737 1.747 1.774 -0.098 -0.103 -0.106 0.008 0.006 0.005 0.008 0.007 18 6.805 1.874 -0.050 1.718 1.736 1.795 -0.090 -0.100 -0.112 0.008 0.006 0.005 0.008 0.007 20 6.781 1.875 -0.050 1.751 1.723 1.750 -0.100 -0.100 -0.101 0.007 0.006 0.006 0.008 0.006 22 6.815 1.872 -0.051 1.728 1.730 1.808 -0.094 -0.100 -0.115 0.008 0.007 0.005 0.009 0.006 24 6.807 1.871 -0.049 1.736 1.747 1.776 -0.098 -0.103 -0.107 0.008 0.006 0.005 0.008 0.007 31 6.802 1.862 -0.043 1.765 1.739 1.757 -0.103 -0.103 -0.103 0.007 0.006 0.006 0.008 0.005 32 6.785 1.864 -0.042 1.762 1.706 1.767 -0.102 -0.099 -0.104 0.007 0.005 0.006 0.008 0.005 33 6.793 1.863 -0.042 1.759 1.735 1.751 -0.100 -0.103 -0.102 0.007 0.006 0.006 0.007 0.005 34 6.816 1.861 -0.045 1.776 1.721 1.782 -0.110 -0.093 -0.110 0.008 0.006 0.006 0.008 0.006 35 6.805 1.864 -0.045 1.761 1.743 1.760 -0.102 -0.104 -0.106 0.007 0.006 0.006 0.008 0.006 36 6.788 1.866 -0.043 1.762 1.713 1.763 -0.103 -0.100 -0.102 0.007 0.006 0.006 0.008 0.005 38 6.806 1.861 -0.042 1.750 1.745 1.767 -0.098 -0.102 -0.107 0.007 0.006 0.006 0.008 0.006 40 6.814 1.860 -0.043 1.753 1.756 1.766 -0.100 -0.105 -0.106 0.008 0.006 0.006 0.008 0.006 42 6.821 1.861 -0.045 1.750 1.754 1.781 -0.100 -0.104 -0.110 0.008 0.006 0.006 0.008 0.006 44 6.815 1.860 -0.043 1.754 1.755 1.768 -0.101 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 46 6.817 1.861 -0.044 1.750 1.753 1.776 -0.100 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 48 6.806 1.861 -0.042 1.755 1.747 1.762 -0.101 -0.104 -0.105 0.007 0.006 0.006 0.008 0.006 55 6.833 1.858 -0.045 1.770 1.754 1.779 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.836 1.858 -0.046 1.772 1.753 1.783 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 57 6.834 1.858 -0.046 1.770 1.755 1.781 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.837 1.858 -0.046 1.773 1.753 1.784 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 59 6.835 1.858 -0.046 1.771 1.756 1.781 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.820 1.859 -0.044 1.763 1.743 1.779 -0.103 -0.106 -0.106 0.008 0.006 0.006 0.008 0.006 62 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.843 1.860 -0.048 1.767 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.843 1.859 -0.048 1.768 1.778 1.774 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.870 -0.051 1.763 1.720 1.812 -0.107 -0.100 -0.112 0.009 0.007 0.006 0.009 0.007 81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.108 -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 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 97 2.695 1.456 0.009 0.219 0.398 0.262 0.041 0.007 0.020 0.049 0.057 0.064 0.046 0.068 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 984 MB siesta: ============================== Begin CG move = 122 ============================== outcoor: Atomic coordinates (fractional): 1.00411059 0.65777602 0.38022903 1 1 Zn 0.50461022 0.66036631 0.37692882 1 2 Zn 1.00862664 0.33081334 0.38022215 1 3 Zn 0.49604191 0.32960966 0.37719149 1 4 Zn 1.00544440 0.99501401 0.37689235 1 5 Zn 0.50459305 0.99469889 0.38016718 1 6 Zn 0.68885133 0.63758055 0.39145082 2 7 O 0.18577247 0.65903319 0.38732522 2 8 O 0.68397704 0.35005398 0.39088855 2 9 O 0.19166569 0.32865296 0.38680827 2 10 O 0.68492094 0.99499004 0.39224069 2 11 O 0.18609077 0.99657011 0.38718872 2 12 O 0.23526408 0.16114742 0.35293921 1 13 Zn 0.43336541 0.15987190 0.35225640 2 14 O 0.73580413 0.82835795 0.35908468 1 15 Zn 0.92725689 0.82517686 0.35337933 2 16 O 0.23501194 0.82773760 0.35573556 1 17 Zn 0.43317262 0.82789526 0.35323020 2 18 O 0.73641135 0.49398671 0.34151811 1 19 Zn 0.92773772 0.49324986 0.34974610 2 20 O 0.23490424 0.49537599 0.35271247 1 21 Zn 0.43218797 0.49634322 0.34962478 2 22 O 0.73592088 0.16178841 0.35921847 1 23 Zn 0.92812261 0.16582422 0.35370638 2 24 O 0.49322040 0.16085204 0.28623348 1 25 Zn 0.98562719 0.82822073 0.28663101 1 26 Zn 0.48537010 0.82894288 0.28649514 1 27 Zn 0.98767669 0.49498068 0.28341366 1 28 Zn 0.47532609 0.49504785 0.28289039 1 29 Zn 0.98464753 0.16177812 0.28661035 1 30 Zn 0.17861789 0.16141287 0.28752108 2 31 O 0.68076465 0.82760883 0.29238312 2 32 O 0.18066978 0.82906769 0.28879003 2 33 O 0.67130316 0.49694360 0.28183853 2 34 O 0.18224192 0.49504352 0.28672743 2 35 O 0.68595508 0.16479424 0.29207652 2 36 O 0.23548138 0.99472109 0.25245877 1 37 Zn 0.43249158 0.99567202 0.25293985 2 38 O 0.73500306 0.67134680 0.25179653 1 39 Zn 0.92845812 0.66348183 0.25231983 2 40 O 0.23436506 0.66380101 0.25222690 1 41 Zn 0.42842234 0.66623597 0.25193552 2 42 O 0.73520726 0.32500920 0.25169560 1 43 Zn 0.92870181 0.32703104 0.25217355 2 44 O 0.23501235 0.32687555 0.25205513 1 45 Zn 0.42970169 0.32333460 0.25206507 2 46 O 0.73456120 0.99495623 0.25490449 1 47 Zn 0.92832190 0.99490792 0.25302334 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 0.75782336 0.49040907 0.42835726 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 0.4244 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 -92231.5535 -92231.5749 -92231.5833 0.0341 -3.5416 Dipole moment in unit cell = 0.0000 0.0000 0.7230 D Electric field for dipole correction = -0.000000 -0.000000 -0.000348 Ry/Bohr/e siesta: 2 -92231.5617 -92231.5476 -92231.5560 0.0171 -3.5346 Dipole moment in unit cell = 0.0000 0.0000 0.5658 D Electric field for dipole correction = -0.000000 -0.000000 -0.000273 Ry/Bohr/e siesta: 3 -92231.5527 -92231.5621 -92231.5703 0.0161 -3.5373 Dipole moment in unit cell = 0.0000 0.0000 0.4457 D Electric field for dipole correction = -0.000000 -0.000000 -0.000215 Ry/Bohr/e siesta: 4 -92231.5527 -92231.5555 -92231.5638 0.0072 -3.5340 Dipole moment in unit cell = 0.0000 0.0000 0.4199 D Electric field for dipole correction = -0.000000 -0.000000 -0.000202 Ry/Bohr/e siesta: 5 -92231.5525 -92231.5550 -92231.5633 0.0065 -3.5340 Dipole moment in unit cell = 0.0000 0.0000 0.4714 D Electric field for dipole correction = -0.000000 -0.000000 -0.000227 Ry/Bohr/e siesta: 6 -92231.5517 -92231.5512 -92231.5595 0.0016 -3.5409 Dipole moment in unit cell = 0.0000 0.0000 0.4606 D Electric field for dipole correction = -0.000000 -0.000000 -0.000222 Ry/Bohr/e siesta: 7 -92231.5517 -92231.5511 -92231.5595 0.0015 -3.5406 Dipole moment in unit cell = 0.0000 0.0000 0.4539 D Electric field for dipole correction = -0.000000 -0.000000 -0.000219 Ry/Bohr/e siesta: 8 -92231.5515 -92231.5509 -92231.5592 0.0005 -3.5385 Dipole moment in unit cell = 0.0000 0.0000 0.4554 D Electric field for dipole correction = -0.000000 -0.000000 -0.000219 Ry/Bohr/e siesta: 9 -92231.5515 -92231.5509 -92231.5592 0.0005 -3.5385 Dipole moment in unit cell = 0.0000 0.0000 0.4555 D Electric field for dipole correction = -0.000000 -0.000000 -0.000220 Ry/Bohr/e siesta: 10 -92231.5515 -92231.5511 -92231.5594 0.0003 -3.5390 Dipole moment in unit cell = 0.0000 0.0000 0.4555 D Electric field for dipole correction = -0.000000 -0.000000 -0.000220 Ry/Bohr/e siesta: E_KS(eV) = -92231.5511 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.296259 -4.553034 -0.620136 ---------------------------------------- Max 1.381548 Res 0.350462 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.114379 constrained Stress-tensor-Voigt (kbar): -21.02 -29.13 -13.51 0.02 -0.60 0.96 (Free)E + p*V (eV/cell) -92191.2922 Target enthalpy (eV/cell) -92231.5594 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 11.254 0.483 0.208 1.978 1.979 1.974 1.976 1.969 0.008 0.005 0.003 0.005 0.008 0.231 0.190 0.236 2 11.209 0.481 0.208 1.976 1.979 1.975 1.978 1.974 0.007 0.005 0.002 0.003 0.009 0.238 0.161 0.214 3 11.259 0.488 0.208 1.977 1.979 1.974 1.975 1.969 0.008 0.004 0.003 0.005 0.008 0.231 0.190 0.238 4 11.205 0.484 0.203 1.977 1.978 1.975 1.980 1.973 0.007 0.005 0.002 0.003 0.009 0.236 0.159 0.213 5 11.225 0.473 0.209 1.979 1.982 1.971 1.982 1.970 0.007 0.003 0.002 0.002 0.008 0.232 0.176 0.228 6 11.207 0.465 0.210 1.980 1.980 1.975 1.980 1.972 0.006 0.004 0.002 0.003 0.008 0.231 0.175 0.218 13 11.212 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 0.216 15 11.226 0.415 0.205 1.982 1.976 1.977 1.983 1.973 0.004 0.006 0.007 0.005 0.006 0.224 0.237 0.226 17 11.215 0.380 0.221 1.982 1.974 1.978 1.983 1.972 0.003 0.006 0.007 0.003 0.006 0.242 0.242 0.215 19 11.206 0.369 0.268 1.985 1.977 1.963 1.974 1.976 0.003 0.008 0.005 0.007 0.005 0.212 0.218 0.236 21 11.215 0.370 0.227 1.983 1.973 1.977 1.982 1.973 0.002 0.006 0.007 0.004 0.005 0.244 0.243 0.218 23 11.220 0.414 0.203 1.982 1.976 1.977 1.983 1.973 0.004 0.006 0.007 0.005 0.006 0.225 0.236 0.223 25 11.216 0.398 0.214 1.981 1.975 1.977 1.979 1.975 0.004 0.005 0.006 0.005 0.006 0.237 0.226 0.228 26 11.216 0.405 0.206 1.982 1.974 1.977 1.981 1.975 0.005 0.005 0.006 0.005 0.006 0.235 0.225 0.229 27 11.212 0.397 0.213 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.007 0.004 0.006 0.237 0.225 0.226 28 11.213 0.390 0.217 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.236 0.225 0.231 29 11.189 0.365 0.228 1.982 1.973 1.976 1.982 1.974 0.004 0.006 0.006 0.003 0.006 0.237 0.224 0.222 30 11.208 0.398 0.208 1.982 1.974 1.977 1.981 1.975 0.005 0.005 0.006 0.005 0.006 0.234 0.225 0.227 37 11.210 0.411 0.199 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.228 0.231 0.223 39 11.202 0.389 0.213 1.982 1.976 1.975 1.980 1.976 0.004 0.006 0.006 0.005 0.006 0.224 0.233 0.226 41 11.204 0.390 0.211 1.983 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.006 0.231 0.232 0.224 43 11.198 0.382 0.217 1.982 1.976 1.975 1.981 1.975 0.004 0.006 0.006 0.005 0.006 0.224 0.233 0.227 45 11.200 0.388 0.212 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.230 0.231 0.224 47 11.237 0.448 0.183 1.984 1.975 1.976 1.982 1.975 0.004 0.006 0.007 0.005 0.006 0.225 0.233 0.227 49 11.178 0.345 0.234 1.980 1.975 1.977 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.225 50 11.174 0.337 0.238 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.228 0.225 51 11.170 0.332 0.241 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.227 0.224 52 11.173 0.335 0.239 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.228 0.225 53 11.172 0.333 0.241 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.228 0.224 54 11.174 0.345 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 0.223 61 11.152 0.308 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 11.156 0.311 0.251 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.228 0.229 65 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 67 11.148 0.305 0.254 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.226 0.226 0.229 69 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 71 11.154 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 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 1.981 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 6.729 1.839 -0.029 1.755 1.735 1.674 -0.104 -0.092 -0.075 0.007 0.006 0.004 0.005 0.005 8 6.780 1.882 -0.046 1.705 1.854 1.651 -0.084 -0.135 -0.078 0.007 0.006 0.006 0.006 0.006 9 6.732 1.837 -0.029 1.756 1.735 1.679 -0.103 -0.091 -0.078 0.007 0.005 0.004 0.005 0.005 10 6.776 1.887 -0.047 1.707 1.848 1.647 -0.084 -0.133 -0.079 0.007 0.006 0.006 0.006 0.005 11 6.776 1.888 -0.048 1.666 1.872 1.666 -0.080 -0.140 -0.078 0.007 0.006 0.006 0.006 0.005 12 6.782 1.885 -0.047 1.704 1.859 1.648 -0.084 -0.138 -0.077 0.007 0.006 0.006 0.006 0.006 14 6.808 1.874 -0.050 1.718 1.735 1.800 -0.091 -0.100 -0.113 0.009 0.006 0.006 0.008 0.007 16 6.807 1.871 -0.049 1.736 1.747 1.774 -0.098 -0.103 -0.106 0.008 0.006 0.005 0.008 0.007 18 6.806 1.874 -0.050 1.719 1.736 1.795 -0.091 -0.100 -0.112 0.008 0.006 0.005 0.008 0.007 20 6.778 1.875 -0.050 1.751 1.723 1.747 -0.100 -0.100 -0.101 0.007 0.006 0.006 0.008 0.006 22 6.816 1.872 -0.051 1.728 1.731 1.809 -0.094 -0.100 -0.115 0.008 0.007 0.005 0.009 0.006 24 6.806 1.871 -0.049 1.736 1.747 1.774 -0.098 -0.103 -0.106 0.008 0.006 0.005 0.008 0.007 31 6.803 1.862 -0.043 1.765 1.739 1.756 -0.103 -0.103 -0.103 0.007 0.006 0.006 0.008 0.005 32 6.785 1.864 -0.042 1.762 1.705 1.768 -0.102 -0.099 -0.104 0.007 0.005 0.006 0.008 0.005 33 6.793 1.863 -0.042 1.759 1.735 1.752 -0.100 -0.103 -0.102 0.007 0.006 0.006 0.007 0.005 34 6.816 1.861 -0.045 1.776 1.722 1.781 -0.110 -0.093 -0.110 0.008 0.006 0.006 0.008 0.006 35 6.805 1.864 -0.044 1.761 1.742 1.760 -0.102 -0.104 -0.105 0.007 0.006 0.006 0.008 0.006 36 6.788 1.866 -0.043 1.763 1.712 1.763 -0.103 -0.100 -0.102 0.007 0.006 0.006 0.008 0.005 38 6.806 1.861 -0.043 1.751 1.745 1.767 -0.098 -0.102 -0.107 0.007 0.006 0.006 0.008 0.006 40 6.814 1.860 -0.043 1.753 1.756 1.766 -0.100 -0.105 -0.106 0.008 0.006 0.006 0.008 0.006 42 6.820 1.861 -0.045 1.750 1.754 1.780 -0.100 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 44 6.816 1.860 -0.043 1.755 1.755 1.768 -0.101 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 46 6.816 1.860 -0.044 1.749 1.753 1.776 -0.100 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 48 6.807 1.861 -0.043 1.756 1.747 1.762 -0.101 -0.104 -0.105 0.007 0.006 0.006 0.008 0.006 55 6.832 1.858 -0.045 1.770 1.754 1.779 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.836 1.858 -0.046 1.772 1.753 1.783 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 57 6.834 1.858 -0.046 1.770 1.755 1.781 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.837 1.858 -0.046 1.772 1.753 1.784 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 59 6.835 1.858 -0.046 1.771 1.756 1.781 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.819 1.859 -0.044 1.763 1.743 1.779 -0.103 -0.106 -0.106 0.008 0.006 0.006 0.008 0.006 62 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.843 1.860 -0.048 1.767 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.843 1.859 -0.048 1.768 1.778 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.870 -0.051 1.763 1.720 1.812 -0.107 -0.100 -0.112 0.009 0.007 0.006 0.009 0.007 81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.108 -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 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 97 2.693 1.455 0.009 0.219 0.398 0.262 0.041 0.007 0.020 0.049 0.056 0.064 0.046 0.068 mulliken: Qtot = 867.000 cgvc: Finished line minimization 46. Mean atomic displacement = 0.0067 * Maximum dynamic memory allocated = 985 MB siesta: ============================== Begin CG move = 123 ============================== outcoor: Atomic coordinates (fractional): 1.00414412 0.65763544 0.38028039 1 1 Zn 0.50459962 0.66029674 0.37693085 1 2 Zn 1.00671867 0.33089227 0.38032853 1 3 Zn 0.49653421 0.32923789 0.37730885 1 4 Zn 1.00560486 0.99483367 0.37685698 1 5 Zn 0.50445470 0.99472939 0.38011767 1 6 Zn 0.68912601 0.63786052 0.39145817 2 7 O 0.18572003 0.65902335 0.38731470 2 8 O 0.68470168 0.35010316 0.39087641 2 9 O 0.19033106 0.32872506 0.38659001 2 10 O 0.68519963 0.99512868 0.39216357 2 11 O 0.18610001 0.99646342 0.38730674 2 12 O 0.23524117 0.16121719 0.35295239 1 13 Zn 0.43357468 0.16014861 0.35216253 2 14 O 0.73580292 0.82845976 0.35903695 1 15 Zn 0.92736684 0.82497253 0.35337266 2 16 O 0.23507996 0.82781266 0.35572453 1 17 Zn 0.43317197 0.82780309 0.35329817 2 18 O 0.73637778 0.49410456 0.34152949 1 19 Zn 0.92766092 0.49372431 0.34972919 2 20 O 0.23490310 0.49523865 0.35271824 1 21 Zn 0.43241065 0.49621316 0.34967171 2 22 O 0.73586608 0.16173141 0.35911099 1 23 Zn 0.92804127 0.16511467 0.35354760 2 24 O 0.49310902 0.16089609 0.28617885 1 25 Zn 0.98566534 0.82819544 0.28659955 1 26 Zn 0.48523040 0.82881505 0.28650952 1 27 Zn 0.98776130 0.49490950 0.28344143 1 28 Zn 0.47536293 0.49489313 0.28299399 1 29 Zn 0.98475901 0.16179111 0.28659030 1 30 Zn 0.17884112 0.16142053 0.28753305 2 31 O 0.68069210 0.82769837 0.29236219 2 32 O 0.18057853 0.82894227 0.28877296 2 33 O 0.67167808 0.49718211 0.28186478 2 34 O 0.18236522 0.49507157 0.28676329 2 35 O 0.68591581 0.16487045 0.29197689 2 36 O 0.23557701 0.99472494 0.25245849 1 37 Zn 0.43239985 0.99546353 0.25291943 2 38 O 0.73497640 0.67134562 0.25180252 1 39 Zn 0.92857279 0.66327507 0.25233266 2 40 O 0.23430536 0.66373040 0.25222354 1 41 Zn 0.42845661 0.66585039 0.25191945 2 42 O 0.73535915 0.32534684 0.25170419 1 43 Zn 0.92889338 0.32714256 0.25224051 2 44 O 0.23493122 0.32674752 0.25206994 1 45 Zn 0.42964428 0.32336836 0.25205825 2 46 O 0.73455611 0.99494001 0.25489617 1 47 Zn 0.92825670 0.99483817 0.25300167 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 0.75863398 0.49124156 0.42835900 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 0.4918 D Electric field for dipole correction = -0.000000 -0.000000 -0.000237 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.5571 -92231.5389 -92231.5473 0.0321 -3.5379 Dipole moment in unit cell = 0.0000 0.0000 0.1392 D Electric field for dipole correction = -0.000000 -0.000000 -0.000067 Ry/Bohr/e siesta: 2 -92231.5657 -92231.5539 -92231.5622 0.0116 -3.5386 Dipole moment in unit cell = 0.0000 0.0000 0.3839 D Electric field for dipole correction = -0.000000 -0.000000 -0.000185 Ry/Bohr/e siesta: 3 -92231.5565 -92231.5449 -92231.5533 0.0212 -3.5376 Dipole moment in unit cell = 0.0000 0.0000 0.4485 D Electric field for dipole correction = -0.000000 -0.000000 -0.000216 Ry/Bohr/e siesta: 4 -92231.5563 -92231.5480 -92231.5563 0.0147 -3.5397 Dipole moment in unit cell = 0.0000 0.0000 0.4861 D Electric field for dipole correction = -0.000000 -0.000000 -0.000234 Ry/Bohr/e siesta: 5 -92231.5565 -92231.5510 -92231.5593 0.0083 -3.5412 Dipole moment in unit cell = 0.0000 0.0000 0.4767 D Electric field for dipole correction = -0.000000 -0.000000 -0.000230 Ry/Bohr/e siesta: 6 -92231.5562 -92231.5545 -92231.5629 0.0020 -3.5379 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: 7 -92231.5562 -92231.5549 -92231.5632 0.0015 -3.5374 Dipole moment in unit cell = 0.0000 0.0000 0.4633 D Electric field for dipole correction = -0.000000 -0.000000 -0.000223 Ry/Bohr/e siesta: 8 -92231.5561 -92231.5556 -92231.5640 0.0004 -3.5389 Dipole moment in unit cell = 0.0000 0.0000 0.4645 D Electric field for dipole correction = -0.000000 -0.000000 -0.000224 Ry/Bohr/e siesta: E_KS(eV) = -92231.5556 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.220201 -4.496176 -0.623049 ---------------------------------------- Max 1.381428 Res 0.350387 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.132142 constrained Stress-tensor-Voigt (kbar): -20.88 -29.21 -13.62 0.01 -0.56 0.96 (Free)E + p*V (eV/cell) -92191.2744 Target enthalpy (eV/cell) -92231.5640 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 11.253 0.481 0.209 1.978 1.979 1.974 1.976 1.969 0.008 0.005 0.003 0.005 0.008 0.231 0.191 0.236 2 11.208 0.482 0.208 1.976 1.979 1.975 1.978 1.974 0.007 0.005 0.002 0.003 0.009 0.238 0.161 0.214 3 11.259 0.489 0.206 1.977 1.979 1.975 1.975 1.970 0.008 0.005 0.003 0.005 0.008 0.230 0.190 0.238 4 11.207 0.487 0.202 1.977 1.978 1.976 1.980 1.974 0.007 0.005 0.002 0.003 0.009 0.236 0.159 0.213 5 11.224 0.472 0.210 1.978 1.982 1.971 1.982 1.970 0.007 0.003 0.002 0.002 0.008 0.232 0.176 0.228 6 11.208 0.466 0.209 1.980 1.980 1.975 1.980 1.972 0.006 0.004 0.002 0.003 0.008 0.231 0.174 0.218 13 11.213 0.373 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 0.216 15 11.225 0.414 0.205 1.982 1.976 1.977 1.983 1.973 0.004 0.006 0.007 0.005 0.006 0.224 0.237 0.226 17 11.215 0.381 0.221 1.982 1.974 1.978 1.983 1.972 0.003 0.006 0.007 0.003 0.006 0.242 0.242 0.215 19 11.205 0.367 0.268 1.985 1.977 1.963 1.974 1.976 0.003 0.008 0.005 0.006 0.005 0.212 0.218 0.236 21 11.215 0.371 0.226 1.983 1.973 1.977 1.982 1.973 0.003 0.006 0.007 0.004 0.005 0.244 0.243 0.218 23 11.220 0.413 0.204 1.982 1.976 1.977 1.983 1.973 0.004 0.006 0.007 0.005 0.006 0.225 0.236 0.223 25 11.216 0.398 0.214 1.981 1.975 1.977 1.979 1.975 0.004 0.005 0.006 0.005 0.006 0.237 0.226 0.228 26 11.216 0.404 0.206 1.982 1.974 1.977 1.981 1.975 0.005 0.005 0.006 0.005 0.006 0.235 0.226 0.229 27 11.213 0.399 0.212 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.007 0.004 0.006 0.237 0.225 0.226 28 11.211 0.388 0.218 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.236 0.225 0.231 29 11.189 0.366 0.227 1.982 1.973 1.976 1.982 1.974 0.004 0.006 0.006 0.003 0.006 0.237 0.224 0.221 30 11.208 0.398 0.208 1.982 1.974 1.977 1.981 1.975 0.005 0.005 0.006 0.005 0.006 0.234 0.225 0.227 37 11.210 0.411 0.199 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.229 0.231 0.223 39 11.202 0.389 0.214 1.982 1.976 1.975 1.980 1.976 0.004 0.006 0.007 0.005 0.006 0.224 0.233 0.226 41 11.204 0.390 0.211 1.983 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.006 0.231 0.232 0.224 43 11.198 0.382 0.217 1.982 1.976 1.975 1.981 1.975 0.004 0.006 0.006 0.005 0.006 0.224 0.233 0.227 45 11.200 0.387 0.212 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.230 0.231 0.224 47 11.236 0.447 0.183 1.984 1.975 1.976 1.982 1.975 0.004 0.006 0.007 0.005 0.006 0.225 0.233 0.227 49 11.178 0.345 0.234 1.980 1.975 1.977 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.225 50 11.174 0.337 0.238 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.228 0.225 51 11.170 0.332 0.241 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.227 0.224 52 11.173 0.335 0.239 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.228 0.225 53 11.172 0.333 0.241 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.228 0.224 54 11.174 0.345 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 0.223 61 11.152 0.308 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 11.156 0.311 0.251 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.228 0.229 65 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 67 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 0.226 0.226 0.229 69 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 71 11.154 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 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 1.981 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 6.730 1.839 -0.029 1.755 1.735 1.674 -0.104 -0.092 -0.076 0.007 0.006 0.004 0.005 0.005 8 6.780 1.882 -0.046 1.705 1.855 1.651 -0.084 -0.135 -0.078 0.007 0.006 0.006 0.006 0.006 9 6.730 1.838 -0.029 1.754 1.734 1.678 -0.103 -0.091 -0.078 0.007 0.005 0.004 0.005 0.005 10 6.776 1.885 -0.047 1.706 1.850 1.648 -0.084 -0.134 -0.080 0.007 0.006 0.006 0.006 0.005 11 6.776 1.888 -0.048 1.666 1.872 1.666 -0.080 -0.140 -0.079 0.007 0.006 0.006 0.006 0.005 12 6.781 1.886 -0.047 1.704 1.858 1.647 -0.084 -0.138 -0.077 0.007 0.006 0.006 0.006 0.006 14 6.807 1.875 -0.050 1.718 1.734 1.800 -0.091 -0.100 -0.113 0.009 0.006 0.006 0.008 0.007 16 6.806 1.871 -0.049 1.737 1.747 1.774 -0.098 -0.103 -0.106 0.008 0.006 0.005 0.008 0.007 18 6.806 1.874 -0.050 1.718 1.737 1.795 -0.091 -0.100 -0.112 0.008 0.006 0.005 0.008 0.007 20 6.780 1.875 -0.050 1.751 1.723 1.749 -0.101 -0.100 -0.101 0.007 0.006 0.006 0.008 0.006 22 6.815 1.872 -0.051 1.728 1.731 1.809 -0.094 -0.100 -0.115 0.008 0.007 0.005 0.009 0.006 24 6.807 1.871 -0.049 1.737 1.746 1.775 -0.098 -0.103 -0.106 0.008 0.006 0.005 0.008 0.007 31 6.803 1.862 -0.043 1.765 1.740 1.757 -0.102 -0.103 -0.103 0.007 0.006 0.006 0.008 0.005 32 6.785 1.864 -0.042 1.762 1.705 1.767 -0.102 -0.099 -0.104 0.007 0.005 0.006 0.008 0.005 33 6.793 1.863 -0.042 1.759 1.735 1.751 -0.100 -0.103 -0.102 0.007 0.006 0.006 0.007 0.005 34 6.817 1.861 -0.045 1.776 1.722 1.782 -0.110 -0.093 -0.110 0.008 0.006 0.006 0.008 0.006 35 6.805 1.864 -0.044 1.761 1.742 1.760 -0.102 -0.104 -0.106 0.007 0.006 0.006 0.008 0.006 36 6.788 1.866 -0.043 1.762 1.713 1.763 -0.103 -0.100 -0.102 0.007 0.006 0.006 0.008 0.005 38 6.806 1.861 -0.043 1.751 1.745 1.767 -0.098 -0.102 -0.107 0.007 0.006 0.006 0.008 0.006 40 6.814 1.860 -0.043 1.753 1.756 1.766 -0.100 -0.105 -0.106 0.008 0.006 0.006 0.008 0.006 42 6.820 1.861 -0.045 1.750 1.753 1.780 -0.100 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 44 6.816 1.860 -0.044 1.755 1.756 1.768 -0.101 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 46 6.817 1.860 -0.044 1.749 1.753 1.776 -0.100 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 48 6.807 1.861 -0.043 1.756 1.747 1.762 -0.101 -0.104 -0.105 0.007 0.006 0.006 0.008 0.006 55 6.832 1.858 -0.045 1.770 1.754 1.779 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.836 1.858 -0.046 1.772 1.753 1.783 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 57 6.834 1.858 -0.046 1.770 1.755 1.781 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.837 1.858 -0.046 1.772 1.754 1.784 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 59 6.835 1.858 -0.046 1.771 1.756 1.781 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.819 1.859 -0.044 1.763 1.743 1.779 -0.103 -0.106 -0.106 0.008 0.006 0.006 0.008 0.006 62 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.843 1.860 -0.048 1.767 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.843 1.859 -0.048 1.768 1.778 1.774 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.870 -0.051 1.762 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 -0.051 1.764 1.721 1.815 -0.108 -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 -0.083 -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 2.694 1.454 0.009 0.219 0.397 0.263 0.041 0.007 0.020 0.049 0.057 0.064 0.046 0.068 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 986 MB siesta: ============================== Begin CG move = 124 ============================== outcoor: Atomic coordinates (fractional): 1.00419776 0.65741050 0.38036256 1 1 Zn 0.50458267 0.66018543 0.37693410 1 2 Zn 1.00366591 0.33101855 0.38049873 1 3 Zn 0.49732188 0.32864305 0.37749663 1 4 Zn 1.00586159 0.99454512 0.37680038 1 5 Zn 0.50423333 0.99477819 0.38003847 1 6 Zn 0.68956550 0.63830848 0.39146992 2 7 O 0.18563611 0.65900760 0.38729789 2 8 O 0.68586109 0.35018186 0.39085699 2 9 O 0.18819566 0.32884040 0.38624078 2 10 O 0.68564554 0.99535048 0.39204018 2 11 O 0.18611478 0.99629271 0.38749559 2 12 O 0.23520451 0.16132883 0.35297349 1 13 Zn 0.43390951 0.16059133 0.35201235 2 14 O 0.73580099 0.82862264 0.35896059 1 15 Zn 0.92754275 0.82464560 0.35336199 2 16 O 0.23518878 0.82793276 0.35570688 1 17 Zn 0.43317094 0.82765562 0.35340693 2 18 O 0.73632407 0.49429313 0.34154770 1 19 Zn 0.92753803 0.49448343 0.34970213 2 20 O 0.23490129 0.49501891 0.35272746 1 21 Zn 0.43276692 0.49600506 0.34974679 2 22 O 0.73577841 0.16164022 0.35893903 1 23 Zn 0.92791113 0.16397938 0.35329355 2 24 O 0.49293081 0.16096657 0.28609144 1 25 Zn 0.98572637 0.82815499 0.28654922 1 26 Zn 0.48500687 0.82861052 0.28653252 1 27 Zn 0.98789667 0.49479561 0.28348586 1 28 Zn 0.47542186 0.49464557 0.28315975 1 29 Zn 0.98493738 0.16181188 0.28655821 1 30 Zn 0.17919829 0.16143279 0.28755220 2 31 O 0.68057600 0.82784164 0.29232869 2 32 O 0.18043253 0.82874159 0.28874566 2 33 O 0.67227794 0.49756373 0.28190679 2 34 O 0.18256251 0.49511645 0.28682066 2 35 O 0.68585298 0.16499239 0.29181747 2 36 O 0.23573001 0.99473108 0.25245805 1 37 Zn 0.43225308 0.99512994 0.25288676 2 38 O 0.73493376 0.67134375 0.25181210 1 39 Zn 0.92875625 0.66294426 0.25235317 2 40 O 0.23420985 0.66361743 0.25221817 1 41 Zn 0.42851145 0.66523347 0.25189375 2 42 O 0.73560217 0.32588707 0.25171794 1 43 Zn 0.92919989 0.32732101 0.25234765 2 44 O 0.23480142 0.32654268 0.25209364 1 45 Zn 0.42955241 0.32342239 0.25204732 2 46 O 0.73454797 0.99491406 0.25488284 1 47 Zn 0.92815238 0.99472657 0.25296698 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 0.75993098 0.49257355 0.42836178 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 0.5378 D Electric field for dipole correction = -0.000000 -0.000000 -0.000259 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.5507 -92231.5199 -92231.5282 0.0292 -3.5384 Dipole moment in unit cell = -0.0000 -0.0000 -0.2500 D Electric field for dipole correction = 0.000000 0.000000 0.000120 Ry/Bohr/e siesta: 2 -92231.5835 -92231.5407 -92231.5490 0.0232 -3.5403 Dipole moment in unit cell = 0.0000 0.0000 0.3825 D Electric field for dipole correction = -0.000000 -0.000000 -0.000184 Ry/Bohr/e siesta: 3 -92231.5488 -92231.5264 -92231.5349 0.0228 -3.5362 Dipole moment in unit cell = 0.0000 0.0000 0.4058 D Electric field for dipole correction = -0.000000 -0.000000 -0.000196 Ry/Bohr/e siesta: 4 -92231.5484 -92231.5283 -92231.5366 0.0207 -3.5372 Dipole moment in unit cell = 0.0000 0.0000 0.4986 D Electric field for dipole correction = -0.000000 -0.000000 -0.000240 Ry/Bohr/e siesta: 5 -92231.5485 -92231.5367 -92231.5450 0.0112 -3.5416 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: 6 -92231.5481 -92231.5426 -92231.5509 0.0048 -3.5387 Dipole moment in unit cell = 0.0000 0.0000 0.4716 D Electric field for dipole correction = -0.000000 -0.000000 -0.000227 Ry/Bohr/e siesta: 7 -92231.5481 -92231.5448 -92231.5532 0.0023 -3.5366 Dipole moment in unit cell = 0.0000 0.0000 0.4673 D Electric field for dipole correction = -0.000000 -0.000000 -0.000225 Ry/Bohr/e siesta: 8 -92231.5479 -92231.5469 -92231.5552 0.0006 -3.5384 Dipole moment in unit cell = 0.0000 0.0000 0.4761 D Electric field for dipole correction = -0.000000 -0.000000 -0.000229 Ry/Bohr/e siesta: 9 -92231.5479 -92231.5471 -92231.5554 0.0006 -3.5389 Dipole moment in unit cell = 0.0000 0.0000 0.4767 D Electric field for dipole correction = -0.000000 -0.000000 -0.000230 Ry/Bohr/e siesta: 10 -92231.5478 -92231.5474 -92231.5557 0.0003 -3.5383 Dipole moment in unit cell = 0.0000 0.0000 0.4758 D Electric field for dipole correction = -0.000000 -0.000000 -0.000229 Ry/Bohr/e siesta: E_KS(eV) = -92231.5474 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.447815 -4.384885 -0.674319 ---------------------------------------- Max 1.381607 Res 0.352663 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.452214 constrained Stress-tensor-Voigt (kbar): -20.58 -29.22 -13.71 -0.02 -0.51 0.95 (Free)E + p*V (eV/cell) -92191.3824 Target enthalpy (eV/cell) -92231.5558 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 11.251 0.477 0.211 1.978 1.978 1.974 1.975 1.969 0.008 0.005 0.003 0.005 0.008 0.231 0.192 0.237 2 11.208 0.482 0.208 1.976 1.979 1.975 1.978 1.974 0.007 0.005 0.002 0.003 0.009 0.238 0.160 0.213 3 11.259 0.490 0.204 1.977 1.978 1.975 1.976 1.970 0.008 0.005 0.003 0.005 0.008 0.230 0.191 0.238 4 11.210 0.491 0.201 1.977 1.978 1.976 1.980 1.974 0.007 0.005 0.002 0.003 0.009 0.236 0.158 0.213 5 11.223 0.470 0.211 1.978 1.982 1.971 1.981 1.970 0.007 0.003 0.002 0.002 0.008 0.233 0.176 0.227 6 11.210 0.470 0.208 1.980 1.980 1.975 1.980 1.972 0.006 0.004 0.002 0.003 0.008 0.231 0.174 0.219 13 11.214 0.377 0.223 1.983 1.973 1.977 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.243 0.243 0.215 15 11.225 0.414 0.206 1.982 1.976 1.977 1.983 1.973 0.004 0.006 0.007 0.005 0.006 0.224 0.237 0.226 17 11.216 0.382 0.221 1.982 1.974 1.978 1.983 1.973 0.003 0.006 0.007 0.003 0.005 0.242 0.242 0.215 19 11.203 0.364 0.270 1.985 1.977 1.963 1.974 1.976 0.003 0.008 0.005 0.006 0.005 0.212 0.217 0.236 21 11.215 0.373 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 0.217 23 11.221 0.412 0.205 1.982 1.976 1.977 1.983 1.973 0.004 0.006 0.007 0.005 0.006 0.225 0.236 0.224 25 11.215 0.398 0.214 1.981 1.975 1.977 1.979 1.975 0.004 0.005 0.006 0.005 0.006 0.237 0.225 0.228 26 11.215 0.404 0.206 1.982 1.974 1.977 1.981 1.975 0.005 0.005 0.006 0.005 0.006 0.235 0.226 0.229 27 11.214 0.401 0.211 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.007 0.004 0.006 0.237 0.225 0.226 28 11.209 0.385 0.219 1.981 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.236 0.225 0.231 29 11.189 0.367 0.227 1.982 1.973 1.976 1.982 1.975 0.004 0.006 0.006 0.003 0.006 0.237 0.224 0.221 30 11.207 0.396 0.208 1.982 1.974 1.977 1.981 1.975 0.005 0.005 0.006 0.005 0.006 0.234 0.225 0.227 37 11.210 0.411 0.199 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.229 0.231 0.223 39 11.201 0.388 0.214 1.982 1.976 1.975 1.980 1.976 0.004 0.006 0.007 0.005 0.006 0.225 0.233 0.226 41 11.204 0.390 0.211 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 43 11.198 0.382 0.217 1.982 1.976 1.975 1.981 1.975 0.004 0.006 0.006 0.005 0.006 0.224 0.233 0.227 45 11.199 0.386 0.212 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.230 0.231 0.224 47 11.235 0.446 0.183 1.984 1.975 1.976 1.982 1.975 0.004 0.006 0.007 0.005 0.006 0.225 0.232 0.227 49 11.178 0.344 0.234 1.980 1.975 1.977 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.225 50 11.174 0.337 0.238 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.228 0.225 51 11.170 0.332 0.241 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.227 0.224 52 11.173 0.336 0.239 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.228 0.225 53 11.172 0.333 0.241 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.228 0.224 54 11.174 0.345 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 0.223 61 11.152 0.308 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 11.156 0.311 0.251 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.228 0.229 65 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 67 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 0.226 0.226 0.229 69 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 71 11.154 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 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 1.981 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 6.730 1.838 -0.029 1.755 1.735 1.675 -0.104 -0.092 -0.076 0.007 0.006 0.004 0.005 0.005 8 6.781 1.882 -0.046 1.706 1.855 1.651 -0.084 -0.135 -0.078 0.007 0.006 0.006 0.006 0.006 9 6.728 1.838 -0.028 1.752 1.733 1.677 -0.102 -0.091 -0.078 0.007 0.005 0.004 0.005 0.005 10 6.776 1.883 -0.046 1.705 1.854 1.649 -0.083 -0.134 -0.081 0.007 0.006 0.006 0.006 0.005 11 6.775 1.888 -0.048 1.665 1.872 1.667 -0.080 -0.140 -0.079 0.007 0.006 0.006 0.006 0.005 12 6.780 1.887 -0.047 1.705 1.857 1.647 -0.084 -0.137 -0.077 0.007 0.006 0.006 0.006 0.005 14 6.807 1.875 -0.051 1.718 1.733 1.800 -0.091 -0.099 -0.113 0.008 0.006 0.006 0.008 0.007 16 6.806 1.871 -0.049 1.737 1.746 1.774 -0.098 -0.103 -0.106 0.008 0.006 0.005 0.008 0.007 18 6.806 1.874 -0.050 1.718 1.738 1.795 -0.090 -0.100 -0.112 0.008 0.007 0.005 0.008 0.007 20 6.782 1.875 -0.050 1.751 1.724 1.752 -0.101 -0.100 -0.102 0.007 0.006 0.006 0.008 0.006 22 6.814 1.872 -0.051 1.728 1.729 1.808 -0.094 -0.100 -0.115 0.008 0.007 0.005 0.009 0.006 24 6.808 1.871 -0.049 1.737 1.745 1.777 -0.098 -0.103 -0.107 0.008 0.006 0.005 0.008 0.007 31 6.804 1.862 -0.043 1.764 1.740 1.758 -0.102 -0.104 -0.104 0.007 0.006 0.006 0.008 0.005 32 6.785 1.864 -0.042 1.763 1.705 1.767 -0.102 -0.099 -0.104 0.007 0.005 0.006 0.008 0.005 33 6.793 1.863 -0.042 1.760 1.735 1.751 -0.100 -0.103 -0.102 0.007 0.006 0.006 0.007 0.005 34 6.818 1.861 -0.045 1.776 1.721 1.784 -0.110 -0.093 -0.110 0.008 0.006 0.006 0.008 0.006 35 6.805 1.864 -0.044 1.760 1.743 1.760 -0.102 -0.104 -0.106 0.007 0.006 0.006 0.008 0.006 36 6.788 1.866 -0.043 1.762 1.713 1.764 -0.103 -0.100 -0.102 0.007 0.006 0.006 0.008 0.005 38 6.807 1.861 -0.043 1.751 1.745 1.767 -0.098 -0.102 -0.107 0.007 0.006 0.006 0.008 0.006 40 6.814 1.860 -0.043 1.753 1.756 1.766 -0.100 -0.105 -0.106 0.008 0.006 0.006 0.008 0.006 42 6.819 1.861 -0.044 1.750 1.752 1.781 -0.100 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 44 6.817 1.860 -0.044 1.755 1.756 1.769 -0.101 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 46 6.817 1.860 -0.044 1.750 1.752 1.777 -0.100 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 48 6.807 1.861 -0.042 1.756 1.747 1.762 -0.101 -0.104 -0.104 0.007 0.006 0.006 0.008 0.006 55 6.832 1.858 -0.045 1.770 1.754 1.779 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.836 1.858 -0.046 1.772 1.753 1.783 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 57 6.834 1.858 -0.046 1.770 1.755 1.781 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.837 1.858 -0.046 1.772 1.754 1.784 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 59 6.835 1.858 -0.046 1.771 1.756 1.781 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.820 1.859 -0.044 1.763 1.743 1.779 -0.103 -0.106 -0.106 0.008 0.006 0.006 0.008 0.006 62 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.843 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 72 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.870 -0.051 1.762 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 -0.108 -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 -0.083 -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 2.697 1.453 0.009 0.220 0.396 0.265 0.041 0.008 0.021 0.049 0.057 0.064 0.046 0.068 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 987 MB siesta: ============================== Begin CG move = 125 ============================== outcoor: Atomic coordinates (fractional): 1.00415118 0.65760582 0.38029121 1 1 Zn 0.50459739 0.66028208 0.37693128 1 2 Zn 1.00631665 0.33090890 0.38035094 1 3 Zn 0.49663794 0.32915956 0.37733358 1 4 Zn 1.00563867 0.99479567 0.37684953 1 5 Zn 0.50442554 0.99473582 0.38010724 1 6 Zn 0.68918389 0.63791951 0.39145972 2 7 O 0.18570897 0.65902127 0.38731249 2 8 O 0.68485436 0.35011353 0.39087385 2 9 O 0.19004985 0.32874025 0.38654402 2 10 O 0.68525835 0.99515789 0.39214732 2 11 O 0.18610195 0.99644094 0.38733161 2 12 O 0.23523634 0.16123189 0.35295517 1 13 Zn 0.43361877 0.16020691 0.35214276 2 14 O 0.73580266 0.82848121 0.35902690 1 15 Zn 0.92739000 0.82492947 0.35337126 2 16 O 0.23509429 0.82782848 0.35572220 1 17 Zn 0.43317184 0.82778367 0.35331250 2 18 O 0.73637071 0.49412939 0.34153189 1 19 Zn 0.92764474 0.49382428 0.34972562 2 20 O 0.23490286 0.49520971 0.35271945 1 21 Zn 0.43245756 0.49618575 0.34968159 2 22 O 0.73585454 0.16171940 0.35908835 1 23 Zn 0.92802413 0.16496516 0.35351414 2 24 O 0.49308555 0.16090537 0.28616734 1 25 Zn 0.98567337 0.82819012 0.28659292 1 26 Zn 0.48520096 0.82878811 0.28651255 1 27 Zn 0.98777913 0.49489450 0.28344728 1 28 Zn 0.47537069 0.49486053 0.28301582 1 29 Zn 0.98478250 0.16179384 0.28658607 1 30 Zn 0.17888816 0.16142215 0.28753557 2 31 O 0.68067681 0.82771724 0.29235778 2 32 O 0.18055930 0.82891584 0.28876937 2 33 O 0.67175707 0.49723237 0.28187031 2 34 O 0.18239120 0.49507748 0.28677084 2 35 O 0.68590754 0.16488651 0.29195589 2 36 O 0.23559716 0.99472574 0.25245843 1 37 Zn 0.43238052 0.99541960 0.25291513 2 38 O 0.73497079 0.67134538 0.25180378 1 39 Zn 0.92859695 0.66323151 0.25233536 2 40 O 0.23429278 0.66371553 0.25222283 1 41 Zn 0.42846384 0.66576915 0.25191607 2 42 O 0.73539116 0.32541799 0.25170600 1 43 Zn 0.92893374 0.32716606 0.25225462 2 44 O 0.23491413 0.32672055 0.25207306 1 45 Zn 0.42963218 0.32337548 0.25205681 2 46 O 0.73455504 0.99493659 0.25489441 1 47 Zn 0.92824297 0.99482347 0.25299710 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 0.75880478 0.49141697 0.42835936 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 0.4380 D Electric field for dipole correction = -0.000000 -0.000000 -0.000211 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.5585 -92231.5769 -92231.5853 0.0319 -3.5398 Dipole moment in unit cell = 0.0000 0.0000 0.7972 D Electric field for dipole correction = -0.000000 -0.000000 -0.000384 Ry/Bohr/e siesta: 2 -92231.5703 -92231.5514 -92231.5598 0.0148 -3.5428 Dipole moment in unit cell = 0.0000 0.0000 0.5791 D Electric field for dipole correction = -0.000000 -0.000000 -0.000279 Ry/Bohr/e siesta: 3 -92231.5572 -92231.5673 -92231.5756 0.0178 -3.5397 Dipole moment in unit cell = 0.0000 0.0000 0.4658 D Electric field for dipole correction = -0.000000 -0.000000 -0.000225 Ry/Bohr/e siesta: 4 -92231.5574 -92231.5610 -92231.5693 0.0087 -3.5358 Dipole moment in unit cell = 0.0000 0.0000 0.4211 D Electric field for dipole correction = -0.000000 -0.000000 -0.000203 Ry/Bohr/e siesta: 5 -92231.5574 -92231.5598 -92231.5682 0.0070 -3.5349 Dipole moment in unit cell = 0.0000 0.0000 0.4992 D Electric field for dipole correction = -0.000000 -0.000000 -0.000241 Ry/Bohr/e siesta: 6 -92231.5564 -92231.5559 -92231.5643 0.0018 -3.5409 Dipole moment in unit cell = 0.0000 0.0000 0.4715 D Electric field for dipole correction = -0.000000 -0.000000 -0.000227 Ry/Bohr/e siesta: 7 -92231.5564 -92231.5559 -92231.5642 0.0019 -3.5402 Dipole moment in unit cell = 0.0000 0.0000 0.4661 D Electric field for dipole correction = -0.000000 -0.000000 -0.000225 Ry/Bohr/e siesta: 8 -92231.5562 -92231.5556 -92231.5639 0.0006 -3.5381 Dipole moment in unit cell = 0.0000 0.0000 0.4660 D Electric field for dipole correction = -0.000000 -0.000000 -0.000225 Ry/Bohr/e siesta: 9 -92231.5562 -92231.5555 -92231.5639 0.0006 -3.5381 Dipole moment in unit cell = 0.0000 0.0000 0.4653 D Electric field for dipole correction = -0.000000 -0.000000 -0.000224 Ry/Bohr/e siesta: 10 -92231.5563 -92231.5558 -92231.5642 0.0003 -3.5387 Dipole moment in unit cell = 0.0000 0.0000 0.4723 D Electric field for dipole correction = -0.000000 -0.000000 -0.000228 Ry/Bohr/e siesta: E_KS(eV) = -92231.5559 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.212067 -4.483606 -0.647907 ---------------------------------------- Max 1.381318 Res 0.350463 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.146091 constrained Stress-tensor-Voigt (kbar): -20.86 -29.22 -13.64 -0.00 -0.55 0.96 (Free)E + p*V (eV/cell) -92191.2622 Target enthalpy (eV/cell) -92231.5642 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 11.253 0.480 0.209 1.978 1.979 1.974 1.975 1.969 0.008 0.005 0.003 0.005 0.008 0.231 0.191 0.236 2 11.208 0.482 0.208 1.976 1.979 1.975 1.978 1.974 0.007 0.005 0.002 0.003 0.009 0.238 0.161 0.214 3 11.259 0.489 0.206 1.978 1.979 1.975 1.976 1.970 0.008 0.005 0.003 0.005 0.008 0.230 0.190 0.238 4 11.207 0.487 0.202 1.977 1.978 1.976 1.980 1.974 0.007 0.005 0.002 0.003 0.009 0.236 0.159 0.213 5 11.224 0.472 0.210 1.978 1.982 1.971 1.981 1.970 0.007 0.003 0.002 0.002 0.008 0.232 0.176 0.228 6 11.208 0.467 0.209 1.980 1.980 1.975 1.980 1.972 0.006 0.004 0.002 0.003 0.008 0.231 0.174 0.218 13 11.213 0.374 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 15 11.225 0.414 0.205 1.982 1.976 1.977 1.983 1.973 0.004 0.006 0.007 0.005 0.006 0.224 0.237 0.226 17 11.216 0.381 0.221 1.982 1.974 1.978 1.983 1.973 0.003 0.006 0.007 0.003 0.006 0.242 0.242 0.215 19 11.205 0.367 0.269 1.985 1.977 1.963 1.974 1.976 0.003 0.008 0.005 0.006 0.005 0.212 0.218 0.236 21 11.215 0.371 0.226 1.983 1.973 1.977 1.982 1.973 0.003 0.006 0.007 0.004 0.005 0.244 0.243 0.217 23 11.220 0.413 0.204 1.982 1.976 1.977 1.983 1.973 0.004 0.006 0.007 0.005 0.006 0.225 0.236 0.223 25 11.216 0.398 0.214 1.981 1.975 1.977 1.979 1.975 0.004 0.005 0.006 0.005 0.006 0.237 0.226 0.228 26 11.215 0.404 0.206 1.982 1.974 1.977 1.981 1.975 0.005 0.005 0.006 0.005 0.006 0.235 0.226 0.229 27 11.213 0.399 0.212 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.007 0.004 0.006 0.237 0.225 0.226 28 11.211 0.388 0.218 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.236 0.225 0.231 29 11.189 0.366 0.227 1.982 1.973 1.976 1.982 1.974 0.004 0.006 0.006 0.003 0.006 0.237 0.224 0.221 30 11.208 0.397 0.208 1.982 1.974 1.977 1.981 1.975 0.005 0.005 0.006 0.005 0.006 0.234 0.225 0.227 37 11.210 0.411 0.199 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.229 0.231 0.223 39 11.202 0.388 0.214 1.982 1.976 1.975 1.980 1.976 0.004 0.006 0.007 0.005 0.006 0.224 0.233 0.226 41 11.204 0.390 0.211 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 43 11.198 0.382 0.217 1.982 1.976 1.975 1.981 1.975 0.004 0.006 0.006 0.005 0.006 0.224 0.233 0.227 45 11.200 0.387 0.212 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.230 0.231 0.224 47 11.236 0.447 0.183 1.984 1.975 1.976 1.982 1.975 0.004 0.006 0.007 0.005 0.006 0.225 0.232 0.227 49 11.178 0.345 0.234 1.980 1.975 1.977 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.225 50 11.174 0.337 0.238 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.228 0.225 51 11.170 0.332 0.241 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.227 0.224 52 11.173 0.336 0.239 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.228 0.225 53 11.172 0.333 0.241 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.228 0.224 54 11.174 0.345 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 0.223 61 11.152 0.308 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 11.156 0.311 0.251 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.228 0.229 65 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 67 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 0.226 0.226 0.229 69 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 71 11.154 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 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 1.981 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 6.730 1.839 -0.029 1.755 1.735 1.675 -0.104 -0.092 -0.076 0.007 0.006 0.004 0.005 0.005 8 6.780 1.882 -0.046 1.705 1.855 1.651 -0.084 -0.135 -0.078 0.007 0.006 0.006 0.006 0.006 9 6.730 1.838 -0.029 1.754 1.734 1.678 -0.103 -0.091 -0.078 0.007 0.005 0.004 0.005 0.005 10 6.776 1.885 -0.046 1.706 1.851 1.648 -0.083 -0.134 -0.080 0.007 0.006 0.006 0.006 0.005 11 6.776 1.888 -0.048 1.666 1.872 1.666 -0.080 -0.140 -0.079 0.007 0.006 0.006 0.006 0.005 12 6.781 1.886 -0.047 1.705 1.858 1.647 -0.084 -0.138 -0.077 0.007 0.006 0.006 0.006 0.005 14 6.807 1.875 -0.050 1.718 1.734 1.800 -0.091 -0.100 -0.113 0.009 0.006 0.006 0.008 0.007 16 6.806 1.871 -0.049 1.737 1.747 1.774 -0.098 -0.103 -0.106 0.008 0.006 0.005 0.008 0.007 18 6.806 1.874 -0.050 1.718 1.737 1.795 -0.091 -0.100 -0.112 0.008 0.006 0.005 0.008 0.007 20 6.780 1.875 -0.050 1.751 1.723 1.749 -0.101 -0.100 -0.101 0.007 0.006 0.006 0.008 0.006 22 6.815 1.872 -0.051 1.728 1.730 1.809 -0.094 -0.100 -0.115 0.008 0.007 0.005 0.009 0.006 24 6.807 1.871 -0.049 1.737 1.746 1.775 -0.098 -0.103 -0.106 0.008 0.006 0.005 0.008 0.007 31 6.803 1.862 -0.043 1.765 1.740 1.757 -0.102 -0.103 -0.103 0.007 0.006 0.006 0.008 0.005 32 6.785 1.864 -0.042 1.762 1.705 1.767 -0.102 -0.099 -0.104 0.007 0.005 0.006 0.008 0.005 33 6.793 1.863 -0.042 1.759 1.735 1.751 -0.100 -0.103 -0.102 0.007 0.006 0.006 0.007 0.005 34 6.817 1.861 -0.045 1.776 1.722 1.782 -0.110 -0.093 -0.110 0.008 0.006 0.006 0.008 0.006 35 6.805 1.864 -0.044 1.760 1.742 1.760 -0.102 -0.104 -0.106 0.007 0.006 0.006 0.008 0.006 36 6.788 1.866 -0.043 1.762 1.713 1.763 -0.103 -0.100 -0.102 0.007 0.006 0.006 0.008 0.005 38 6.806 1.861 -0.043 1.751 1.745 1.767 -0.098 -0.102 -0.107 0.007 0.006 0.006 0.008 0.006 40 6.814 1.860 -0.043 1.753 1.756 1.766 -0.100 -0.105 -0.106 0.008 0.006 0.006 0.008 0.006 42 6.820 1.861 -0.045 1.750 1.753 1.780 -0.100 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 44 6.816 1.860 -0.044 1.755 1.756 1.768 -0.101 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 46 6.817 1.860 -0.044 1.749 1.753 1.776 -0.100 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 48 6.807 1.861 -0.043 1.756 1.747 1.762 -0.101 -0.104 -0.105 0.007 0.006 0.006 0.008 0.006 55 6.832 1.858 -0.045 1.770 1.754 1.779 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.836 1.858 -0.046 1.772 1.753 1.783 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 57 6.834 1.858 -0.046 1.770 1.755 1.781 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.837 1.858 -0.046 1.772 1.754 1.784 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 59 6.835 1.858 -0.046 1.771 1.756 1.781 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.819 1.859 -0.044 1.763 1.743 1.779 -0.103 -0.106 -0.106 0.008 0.006 0.006 0.008 0.006 62 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.843 1.860 -0.048 1.767 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.843 1.859 -0.048 1.768 1.778 1.774 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.870 -0.051 1.763 1.720 1.812 -0.107 -0.100 -0.112 0.009 0.007 0.006 0.009 0.007 81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.108 -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 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 97 2.695 1.454 0.009 0.219 0.397 0.263 0.041 0.007 0.020 0.049 0.057 0.064 0.046 0.068 mulliken: Qtot = 867.000 cgvc: Finished line minimization 47. Mean atomic displacement = 0.0081 * Maximum dynamic memory allocated = 988 MB siesta: ============================== Begin CG move = 126 ============================== outcoor: Atomic coordinates (fractional): 1.00442995 0.65772193 0.38021440 1 1 Zn 0.50470850 0.66012327 0.37699149 1 2 Zn 1.00468647 0.33079162 0.38044779 1 3 Zn 0.49670649 0.32914216 0.37724521 1 4 Zn 1.00572792 0.99454704 0.37685636 1 5 Zn 0.50444975 0.99495157 0.38013984 1 6 Zn 0.68952443 0.63811608 0.39150960 2 7 O 0.18615686 0.65918648 0.38730494 2 8 O 0.68480304 0.35050434 0.39094827 2 9 O 0.18757859 0.32866046 0.38633335 2 10 O 0.68514470 0.99501471 0.39202686 2 11 O 0.18629752 0.99637362 0.38734023 2 12 O 0.23512067 0.16134099 0.35301681 1 13 Zn 0.43369711 0.16037871 0.35214755 2 14 O 0.73584197 0.82876393 0.35901307 1 15 Zn 0.92749851 0.82482835 0.35337455 2 16 O 0.23527691 0.82783214 0.35567518 1 17 Zn 0.43300094 0.82782537 0.35331433 2 18 O 0.73606620 0.49459198 0.34156762 1 19 Zn 0.92706048 0.49430391 0.34951210 2 20 O 0.23461960 0.49513592 0.35279026 1 21 Zn 0.43267506 0.49581345 0.34988137 2 22 O 0.73582249 0.16130636 0.35900826 1 23 Zn 0.92759406 0.16402437 0.35330790 2 24 O 0.49304233 0.16090825 0.28615303 1 25 Zn 0.98570585 0.82823366 0.28663389 1 26 Zn 0.48534308 0.82877809 0.28648810 1 27 Zn 0.98799225 0.49501114 0.28344322 1 28 Zn 0.47577123 0.49473859 0.28299937 1 29 Zn 0.98476440 0.16161106 0.28653276 1 30 Zn 0.17904908 0.16125321 0.28745505 2 31 O 0.68055784 0.82777312 0.29237358 2 32 O 0.18071051 0.82884502 0.28880235 2 33 O 0.67168638 0.49744006 0.28183499 2 34 O 0.18251819 0.49507145 0.28671449 2 35 O 0.68579702 0.16510810 0.29185075 2 36 O 0.23545770 0.99464871 0.25248278 1 37 Zn 0.43235492 0.99559455 0.25294399 2 38 O 0.73507465 0.67151996 0.25176105 1 39 Zn 0.92869238 0.66325832 0.25231934 2 40 O 0.23433969 0.66372166 0.25221255 1 41 Zn 0.42856420 0.66563120 0.25190224 2 42 O 0.73545421 0.32578272 0.25169058 1 43 Zn 0.92910387 0.32720559 0.25226515 2 44 O 0.23476339 0.32675508 0.25207754 1 45 Zn 0.42972045 0.32326140 0.25205171 2 46 O 0.73467391 0.99507061 0.25490170 1 47 Zn 0.92832607 0.99467556 0.25296093 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 0.75965714 0.49216935 0.42821549 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 0.4243 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 -92231.5609 -92231.5868 -92231.5951 0.0291 -3.5346 Dipole moment in unit cell = 0.0000 0.0000 1.1215 D Electric field for dipole correction = -0.000000 -0.000000 -0.000541 Ry/Bohr/e siesta: 2 -92231.5748 -92231.5554 -92231.5637 0.0249 -3.5610 Dipole moment in unit cell = 0.0000 0.0000 0.5694 D Electric field for dipole correction = -0.000000 -0.000000 -0.000274 Ry/Bohr/e siesta: 3 -92231.5601 -92231.5804 -92231.5887 0.0227 -3.5386 Dipole moment in unit cell = 0.0000 0.0000 0.5396 D Electric field for dipole correction = -0.000000 -0.000000 -0.000260 Ry/Bohr/e siesta: 4 -92231.5600 -92231.5802 -92231.5885 0.0223 -3.5376 Dipole moment in unit cell = 0.0000 0.0000 0.4922 D Electric field for dipole correction = -0.000000 -0.000000 -0.000237 Ry/Bohr/e siesta: 5 -92231.5600 -92231.5653 -92231.5736 0.0068 -3.5351 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: 6 -92231.5597 -92231.5604 -92231.5688 0.0014 -3.5351 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: 7 -92231.5596 -92231.5601 -92231.5684 0.0014 -3.5359 Dipole moment in unit cell = 0.0000 0.0000 0.4893 D Electric field for dipole correction = -0.000000 -0.000000 -0.000236 Ry/Bohr/e siesta: 8 -92231.5595 -92231.5593 -92231.5676 0.0004 -3.5365 Dipole moment in unit cell = 0.0000 0.0000 0.4894 D Electric field for dipole correction = -0.000000 -0.000000 -0.000236 Ry/Bohr/e siesta: E_KS(eV) = -92231.5593 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.302936 -4.504962 -0.602802 ---------------------------------------- Max 1.381681 Res 0.350236 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.076001 constrained Stress-tensor-Voigt (kbar): -21.03 -29.23 -13.65 0.04 -0.53 0.93 (Free)E + p*V (eV/cell) -92191.1438 Target enthalpy (eV/cell) -92231.5676 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 11.254 0.481 0.209 1.978 1.979 1.974 1.975 1.969 0.008 0.005 0.003 0.005 0.008 0.231 0.191 0.236 2 11.210 0.484 0.207 1.976 1.979 1.975 1.978 1.974 0.007 0.005 0.002 0.003 0.009 0.238 0.160 0.213 3 11.259 0.488 0.206 1.978 1.979 1.974 1.976 1.969 0.008 0.005 0.003 0.005 0.008 0.230 0.192 0.238 4 11.206 0.485 0.203 1.977 1.977 1.975 1.980 1.973 0.007 0.005 0.002 0.003 0.009 0.236 0.159 0.213 5 11.224 0.472 0.210 1.978 1.982 1.971 1.981 1.970 0.007 0.003 0.002 0.002 0.008 0.233 0.176 0.228 6 11.208 0.467 0.209 1.980 1.980 1.975 1.980 1.972 0.006 0.004 0.002 0.003 0.008 0.231 0.174 0.218 13 11.213 0.376 0.223 1.983 1.973 1.977 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.242 0.243 0.215 15 11.224 0.413 0.206 1.982 1.976 1.977 1.983 1.973 0.004 0.006 0.007 0.005 0.006 0.224 0.237 0.226 17 11.214 0.379 0.222 1.982 1.974 1.978 1.983 1.972 0.003 0.006 0.007 0.003 0.005 0.242 0.242 0.215 19 11.204 0.365 0.270 1.985 1.977 1.963 1.974 1.976 0.003 0.008 0.005 0.006 0.005 0.212 0.217 0.237 21 11.216 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 0.243 0.217 23 11.221 0.413 0.204 1.982 1.976 1.977 1.983 1.973 0.004 0.006 0.007 0.005 0.006 0.225 0.236 0.224 25 11.215 0.396 0.214 1.981 1.975 1.977 1.979 1.975 0.004 0.005 0.006 0.005 0.006 0.237 0.225 0.228 26 11.216 0.404 0.206 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.005 0.006 0.235 0.226 0.229 27 11.214 0.400 0.212 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.007 0.004 0.006 0.237 0.225 0.226 28 11.210 0.386 0.219 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.236 0.225 0.231 29 11.190 0.367 0.227 1.982 1.973 1.976 1.982 1.974 0.004 0.006 0.006 0.003 0.006 0.237 0.224 0.221 30 11.207 0.397 0.208 1.982 1.974 1.977 1.981 1.975 0.005 0.005 0.006 0.005 0.006 0.234 0.225 0.227 37 11.209 0.410 0.200 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.229 0.231 0.223 39 11.202 0.388 0.214 1.982 1.976 1.974 1.980 1.976 0.004 0.006 0.007 0.005 0.006 0.224 0.233 0.226 41 11.204 0.390 0.211 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 43 11.197 0.382 0.217 1.982 1.976 1.975 1.981 1.975 0.004 0.006 0.006 0.005 0.006 0.224 0.233 0.227 45 11.199 0.387 0.212 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.230 0.231 0.224 47 11.236 0.448 0.183 1.984 1.975 1.976 1.982 1.975 0.004 0.006 0.007 0.005 0.006 0.226 0.233 0.227 49 11.178 0.345 0.234 1.980 1.975 1.977 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.225 50 11.174 0.337 0.238 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.228 0.225 51 11.170 0.332 0.241 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.227 0.224 52 11.173 0.335 0.239 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.228 0.225 53 11.172 0.333 0.241 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.228 0.224 54 11.174 0.344 0.234 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.227 0.223 61 11.152 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 0.229 63 11.156 0.311 0.251 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.228 0.229 65 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 67 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 0.226 0.226 0.229 69 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 71 11.154 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 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 1.981 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 6.731 1.839 -0.029 1.756 1.735 1.675 -0.104 -0.092 -0.076 0.007 0.006 0.004 0.005 0.005 8 6.780 1.882 -0.046 1.705 1.855 1.650 -0.084 -0.135 -0.078 0.007 0.006 0.006 0.006 0.006 9 6.728 1.837 -0.028 1.753 1.733 1.678 -0.102 -0.091 -0.077 0.007 0.005 0.004 0.005 0.005 10 6.778 1.883 -0.046 1.707 1.853 1.649 -0.084 -0.134 -0.079 0.007 0.006 0.006 0.006 0.005 11 6.777 1.887 -0.048 1.666 1.873 1.667 -0.080 -0.140 -0.079 0.007 0.006 0.006 0.006 0.005 12 6.781 1.886 -0.047 1.705 1.858 1.647 -0.084 -0.138 -0.077 0.007 0.006 0.006 0.006 0.005 14 6.808 1.875 -0.050 1.718 1.734 1.800 -0.091 -0.100 -0.113 0.008 0.006 0.006 0.008 0.007 16 6.807 1.871 -0.049 1.738 1.747 1.774 -0.098 -0.103 -0.106 0.008 0.006 0.005 0.008 0.007 18 6.805 1.874 -0.050 1.718 1.737 1.794 -0.091 -0.100 -0.112 0.008 0.006 0.005 0.008 0.007 20 6.780 1.875 -0.050 1.751 1.723 1.749 -0.101 -0.100 -0.101 0.007 0.006 0.006 0.008 0.006 22 6.814 1.872 -0.051 1.726 1.731 1.809 -0.093 -0.100 -0.115 0.008 0.007 0.005 0.009 0.007 24 6.807 1.871 -0.049 1.738 1.746 1.776 -0.098 -0.103 -0.106 0.008 0.006 0.005 0.008 0.007 31 6.803 1.862 -0.043 1.764 1.740 1.757 -0.102 -0.104 -0.103 0.007 0.006 0.006 0.008 0.005 32 6.785 1.864 -0.042 1.763 1.705 1.767 -0.102 -0.099 -0.103 0.007 0.005 0.006 0.008 0.005 33 6.794 1.863 -0.042 1.760 1.735 1.752 -0.101 -0.103 -0.102 0.007 0.006 0.006 0.007 0.005 34 6.818 1.861 -0.045 1.777 1.722 1.782 -0.110 -0.094 -0.110 0.008 0.006 0.006 0.008 0.006 35 6.805 1.864 -0.044 1.760 1.743 1.760 -0.102 -0.104 -0.105 0.008 0.006 0.006 0.008 0.006 36 6.789 1.866 -0.043 1.762 1.713 1.764 -0.103 -0.100 -0.102 0.007 0.005 0.006 0.008 0.005 38 6.806 1.861 -0.043 1.751 1.745 1.767 -0.098 -0.102 -0.107 0.007 0.006 0.006 0.008 0.006 40 6.814 1.860 -0.043 1.754 1.756 1.766 -0.100 -0.105 -0.106 0.008 0.006 0.006 0.008 0.006 42 6.820 1.861 -0.044 1.750 1.752 1.781 -0.100 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 44 6.816 1.860 -0.044 1.754 1.756 1.768 -0.101 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 46 6.817 1.860 -0.044 1.749 1.752 1.777 -0.100 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 48 6.807 1.861 -0.043 1.756 1.747 1.762 -0.101 -0.104 -0.105 0.007 0.006 0.006 0.008 0.006 55 6.832 1.858 -0.045 1.770 1.754 1.779 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.836 1.858 -0.046 1.772 1.753 1.783 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 57 6.834 1.858 -0.046 1.771 1.755 1.781 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.837 1.858 -0.046 1.773 1.754 1.784 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 59 6.835 1.858 -0.046 1.771 1.756 1.781 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.819 1.859 -0.044 1.763 1.743 1.779 -0.103 -0.106 -0.106 0.008 0.006 0.006 0.008 0.006 62 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.843 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 72 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.870 -0.051 1.762 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 -0.051 1.764 1.721 1.815 -0.108 -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 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 97 2.695 1.450 0.009 0.220 0.395 0.266 0.041 0.008 0.021 0.050 0.057 0.064 0.046 0.068 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 989 MB siesta: ============================== Begin CG move = 127 ============================== outcoor: Atomic coordinates (fractional): 1.00436611 0.65769534 0.38023199 1 1 Zn 0.50468306 0.66015963 0.37697771 1 2 Zn 1.00505977 0.33081848 0.38042561 1 3 Zn 0.49669079 0.32914615 0.37726544 1 4 Zn 1.00570748 0.99460398 0.37685479 1 5 Zn 0.50444421 0.99490216 0.38013238 1 6 Zn 0.68944644 0.63807107 0.39149818 2 7 O 0.18605430 0.65914865 0.38730667 2 8 O 0.68481479 0.35041485 0.39093123 2 9 O 0.18814450 0.32867873 0.38638159 2 10 O 0.68517072 0.99504750 0.39205444 2 11 O 0.18625274 0.99638903 0.38733825 2 12 O 0.23514716 0.16131601 0.35300270 1 13 Zn 0.43367917 0.16033937 0.35214646 2 14 O 0.73583297 0.82869919 0.35901624 1 15 Zn 0.92747366 0.82485151 0.35337379 2 16 O 0.23523509 0.82783131 0.35568595 1 17 Zn 0.43304007 0.82781582 0.35331391 2 18 O 0.73613593 0.49448605 0.34155944 1 19 Zn 0.92719427 0.49419408 0.34956099 2 20 O 0.23468447 0.49515282 0.35277404 1 21 Zn 0.43262525 0.49589871 0.34983562 2 22 O 0.73582983 0.16140094 0.35902660 1 23 Zn 0.92769255 0.16423981 0.35335513 2 24 O 0.49305223 0.16090759 0.28615631 1 25 Zn 0.98569842 0.82822369 0.28662451 1 26 Zn 0.48531054 0.82878039 0.28649370 1 27 Zn 0.98794345 0.49498443 0.28344415 1 28 Zn 0.47567951 0.49476651 0.28300314 1 29 Zn 0.98476854 0.16165291 0.28654497 1 30 Zn 0.17901223 0.16129190 0.28747349 2 31 O 0.68058508 0.82776032 0.29236996 2 32 O 0.18067588 0.82886124 0.28879479 2 33 O 0.67170256 0.49739250 0.28184308 2 34 O 0.18248911 0.49507283 0.28672740 2 35 O 0.68582233 0.16505736 0.29187483 2 36 O 0.23548963 0.99466635 0.25247720 1 37 Zn 0.43236078 0.99555449 0.25293738 2 38 O 0.73505087 0.67147998 0.25177084 1 39 Zn 0.92867053 0.66325218 0.25232301 2 40 O 0.23432895 0.66372026 0.25221490 1 41 Zn 0.42854121 0.66566279 0.25190540 2 42 O 0.73543977 0.32569919 0.25169411 1 43 Zn 0.92906491 0.32719654 0.25226274 2 44 O 0.23479791 0.32674717 0.25207652 1 45 Zn 0.42970023 0.32328752 0.25205288 2 46 O 0.73464669 0.99503992 0.25490003 1 47 Zn 0.92830704 0.99470943 0.25296921 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 0.75946196 0.49199706 0.42824843 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 0.5027 D Electric field for dipole correction = -0.000000 -0.000000 -0.000242 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.5599 -92231.5531 -92231.5614 0.0024 -3.5376 Dipole moment in unit cell = 0.0000 0.0000 0.2931 D Electric field for dipole correction = -0.000000 -0.000000 -0.000141 Ry/Bohr/e siesta: 2 -92231.5616 -92231.5598 -92231.5681 0.0064 -3.5307 Dipole moment in unit cell = 0.0000 0.0000 0.4771 D Electric field for dipole correction = -0.000000 -0.000000 -0.000230 Ry/Bohr/e siesta: 3 -92231.5599 -92231.5540 -92231.5624 0.0019 -3.5366 Dipole moment in unit cell = 0.0000 0.0000 0.4688 D Electric field for dipole correction = -0.000000 -0.000000 -0.000226 Ry/Bohr/e siesta: 4 -92231.5599 -92231.5564 -92231.5647 0.0009 -3.5361 Dipole moment in unit cell = 0.0000 0.0000 0.4860 D Electric field for dipole correction = -0.000000 -0.000000 -0.000234 Ry/Bohr/e siesta: 5 -92231.5599 -92231.5577 -92231.5661 0.0008 -3.5365 Dipole moment in unit cell = 0.0000 0.0000 0.4834 D Electric field for dipole correction = -0.000000 -0.000000 -0.000233 Ry/Bohr/e siesta: 6 -92231.5598 -92231.5591 -92231.5674 0.0004 -3.5367 Dipole moment in unit cell = 0.0000 0.0000 0.4858 D Electric field for dipole correction = -0.000000 -0.000000 -0.000234 Ry/Bohr/e siesta: E_KS(eV) = -92231.5591 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.289693 -4.492434 -0.610718 ---------------------------------------- Max 1.381647 Res 0.350176 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.058306 constrained Stress-tensor-Voigt (kbar): -20.98 -29.23 -13.65 0.03 -0.53 0.94 (Free)E + p*V (eV/cell) -92191.1766 Target enthalpy (eV/cell) -92231.5674 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 11.253 0.481 0.209 1.978 1.979 1.974 1.975 1.969 0.008 0.005 0.003 0.005 0.008 0.231 0.191 0.236 2 11.209 0.483 0.207 1.976 1.979 1.975 1.978 1.974 0.007 0.005 0.002 0.003 0.009 0.238 0.160 0.213 3 11.259 0.489 0.206 1.978 1.979 1.974 1.976 1.969 0.008 0.005 0.003 0.005 0.008 0.230 0.191 0.238 4 11.207 0.485 0.203 1.977 1.978 1.975 1.980 1.973 0.007 0.005 0.002 0.003 0.009 0.236 0.159 0.213 5 11.224 0.472 0.210 1.978 1.982 1.971 1.981 1.970 0.007 0.003 0.002 0.002 0.008 0.232 0.176 0.228 6 11.208 0.467 0.209 1.980 1.980 1.975 1.980 1.972 0.006 0.004 0.002 0.003 0.008 0.231 0.174 0.218 13 11.213 0.375 0.223 1.983 1.973 1.977 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.242 0.243 0.215 15 11.224 0.413 0.206 1.982 1.976 1.977 1.983 1.973 0.004 0.006 0.007 0.005 0.006 0.224 0.237 0.226 17 11.215 0.379 0.222 1.982 1.974 1.978 1.983 1.972 0.003 0.006 0.007 0.003 0.005 0.242 0.242 0.215 19 11.204 0.365 0.269 1.985 1.977 1.963 1.974 1.976 0.003 0.008 0.005 0.006 0.005 0.212 0.217 0.237 21 11.215 0.373 0.225 1.983 1.973 1.977 1.982 1.973 0.003 0.006 0.007 0.004 0.005 0.244 0.243 0.217 23 11.220 0.413 0.204 1.982 1.976 1.977 1.983 1.973 0.004 0.006 0.007 0.005 0.006 0.225 0.236 0.224 25 11.215 0.397 0.214 1.981 1.975 1.977 1.979 1.975 0.004 0.005 0.006 0.005 0.006 0.237 0.226 0.228 26 11.215 0.404 0.206 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.005 0.006 0.235 0.226 0.229 27 11.214 0.400 0.212 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.007 0.004 0.006 0.237 0.225 0.226 28 11.210 0.387 0.219 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.236 0.225 0.231 29 11.190 0.367 0.227 1.982 1.973 1.976 1.982 1.974 0.004 0.006 0.006 0.003 0.006 0.237 0.224 0.221 30 11.207 0.397 0.208 1.982 1.974 1.977 1.981 1.975 0.005 0.005 0.006 0.005 0.006 0.234 0.225 0.227 37 11.210 0.410 0.200 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.229 0.231 0.223 39 11.202 0.388 0.214 1.982 1.976 1.974 1.980 1.976 0.004 0.006 0.007 0.005 0.006 0.224 0.233 0.226 41 11.204 0.390 0.211 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 43 11.198 0.382 0.217 1.982 1.976 1.975 1.981 1.975 0.004 0.006 0.006 0.005 0.006 0.224 0.233 0.227 45 11.200 0.387 0.212 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.230 0.231 0.224 47 11.236 0.447 0.183 1.984 1.975 1.976 1.982 1.975 0.004 0.006 0.007 0.005 0.006 0.225 0.232 0.227 49 11.178 0.345 0.234 1.980 1.975 1.977 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.225 50 11.174 0.337 0.238 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.228 0.225 51 11.170 0.332 0.241 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.227 0.224 52 11.173 0.335 0.239 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.228 0.225 53 11.172 0.333 0.241 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.228 0.224 54 11.174 0.345 0.234 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.227 0.223 61 11.152 0.308 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 11.156 0.311 0.251 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.228 0.229 65 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 67 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 0.226 0.226 0.229 69 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 71 11.154 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 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 1.981 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 6.730 1.839 -0.029 1.756 1.735 1.675 -0.104 -0.092 -0.076 0.007 0.006 0.004 0.005 0.005 8 6.780 1.882 -0.046 1.705 1.855 1.650 -0.084 -0.135 -0.078 0.007 0.006 0.006 0.006 0.006 9 6.729 1.837 -0.028 1.753 1.733 1.678 -0.102 -0.091 -0.077 0.007 0.005 0.004 0.005 0.005 10 6.778 1.883 -0.046 1.706 1.852 1.649 -0.084 -0.134 -0.080 0.007 0.006 0.006 0.006 0.005 11 6.777 1.887 -0.048 1.666 1.873 1.667 -0.080 -0.140 -0.079 0.007 0.006 0.006 0.006 0.005 12 6.781 1.886 -0.047 1.705 1.858 1.647 -0.084 -0.138 -0.077 0.007 0.006 0.006 0.006 0.005 14 6.808 1.875 -0.050 1.718 1.734 1.800 -0.091 -0.100 -0.113 0.008 0.006 0.006 0.008 0.007 16 6.807 1.871 -0.049 1.737 1.747 1.774 -0.098 -0.103 -0.106 0.008 0.006 0.005 0.008 0.007 18 6.805 1.874 -0.050 1.718 1.737 1.794 -0.091 -0.100 -0.112 0.008 0.006 0.005 0.008 0.007 20 6.780 1.875 -0.050 1.751 1.723 1.749 -0.101 -0.100 -0.101 0.007 0.006 0.006 0.008 0.006 22 6.814 1.872 -0.051 1.726 1.731 1.809 -0.094 -0.100 -0.115 0.008 0.007 0.005 0.009 0.007 24 6.807 1.871 -0.049 1.738 1.746 1.776 -0.098 -0.103 -0.106 0.008 0.006 0.005 0.008 0.007 31 6.803 1.862 -0.043 1.764 1.740 1.757 -0.102 -0.104 -0.103 0.007 0.006 0.006 0.008 0.005 32 6.785 1.864 -0.042 1.763 1.705 1.767 -0.102 -0.099 -0.103 0.007 0.005 0.006 0.008 0.005 33 6.793 1.863 -0.042 1.760 1.735 1.752 -0.101 -0.103 -0.102 0.007 0.006 0.006 0.007 0.005 34 6.818 1.861 -0.045 1.777 1.722 1.782 -0.110 -0.094 -0.110 0.008 0.006 0.006 0.008 0.006 35 6.805 1.864 -0.044 1.760 1.743 1.760 -0.102 -0.104 -0.105 0.007 0.006 0.006 0.008 0.006 36 6.789 1.866 -0.043 1.762 1.713 1.764 -0.103 -0.100 -0.102 0.007 0.005 0.006 0.008 0.005 38 6.806 1.861 -0.043 1.751 1.745 1.767 -0.098 -0.102 -0.107 0.007 0.006 0.006 0.008 0.006 40 6.814 1.860 -0.043 1.754 1.756 1.766 -0.100 -0.105 -0.106 0.008 0.006 0.006 0.008 0.006 42 6.820 1.861 -0.045 1.750 1.753 1.781 -0.100 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 44 6.816 1.860 -0.044 1.754 1.756 1.768 -0.101 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 46 6.817 1.860 -0.044 1.749 1.752 1.777 -0.100 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 48 6.807 1.861 -0.043 1.756 1.747 1.762 -0.101 -0.104 -0.105 0.007 0.006 0.006 0.008 0.006 55 6.832 1.858 -0.045 1.770 1.754 1.779 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.836 1.858 -0.046 1.772 1.753 1.783 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 57 6.834 1.858 -0.046 1.771 1.755 1.781 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.837 1.858 -0.046 1.773 1.754 1.784 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 59 6.835 1.858 -0.046 1.771 1.756 1.781 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.819 1.859 -0.044 1.763 1.743 1.779 -0.103 -0.106 -0.106 0.008 0.006 0.006 0.008 0.006 62 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.843 1.859 -0.048 1.768 1.778 1.774 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.870 -0.051 1.763 1.720 1.813 -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 -0.108 -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 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 97 2.695 1.451 0.009 0.220 0.396 0.266 0.041 0.007 0.021 0.049 0.057 0.064 0.046 0.068 mulliken: Qtot = 867.000 cgvc: Finished line minimization 48. Mean atomic displacement = 0.0063 * Maximum dynamic memory allocated = 990 MB siesta: ============================== Begin CG move = 128 ============================== outcoor: Atomic coordinates (fractional): 1.00464631 0.65782393 0.38014606 1 1 Zn 0.50463233 0.66054500 0.37698434 1 2 Zn 1.00512540 0.33040224 0.38019925 1 3 Zn 0.49680157 0.32927032 0.37716540 1 4 Zn 1.00583425 0.99478946 0.37692082 1 5 Zn 0.50413606 0.99477052 0.38015945 1 6 Zn 0.68943826 0.63849344 0.39157193 2 7 O 0.18643167 0.65925936 0.38734523 2 8 O 0.68408570 0.35085991 0.39105037 2 9 O 0.18667071 0.32856168 0.38626691 2 10 O 0.68474710 0.99483703 0.39208433 2 11 O 0.18639048 0.99646121 0.38720574 2 12 O 0.23509471 0.16136126 0.35300812 1 13 Zn 0.43316212 0.16004448 0.35227726 2 14 O 0.73596202 0.82831285 0.35901802 1 15 Zn 0.92735291 0.82498058 0.35335828 2 16 O 0.23496453 0.82794620 0.35571310 1 17 Zn 0.43335242 0.82781049 0.35329404 2 18 O 0.73554932 0.49453219 0.34145250 1 19 Zn 0.92675385 0.49418301 0.34935300 2 20 O 0.23477484 0.49495626 0.35280018 1 21 Zn 0.43211029 0.49610390 0.34990318 2 22 O 0.73565300 0.16172861 0.35909855 1 23 Zn 0.92744425 0.16411316 0.35332913 2 24 O 0.49312198 0.16088286 0.28621097 1 25 Zn 0.98568465 0.82808991 0.28665023 1 26 Zn 0.48502700 0.82898859 0.28644977 1 27 Zn 0.98820160 0.49503939 0.28339220 1 28 Zn 0.47558643 0.49486648 0.28293956 1 29 Zn 0.98481470 0.16170015 0.28653730 1 30 Zn 0.17887582 0.16117254 0.28742130 2 31 O 0.68070642 0.82775605 0.29240498 2 32 O 0.18089258 0.82888196 0.28884260 2 33 O 0.67136179 0.49749213 0.28180586 2 34 O 0.18263237 0.49511791 0.28669182 2 35 O 0.68578561 0.16532671 0.29185235 2 36 O 0.23570688 0.99455617 0.25245446 1 37 Zn 0.43240477 0.99575040 0.25297872 2 38 O 0.73516557 0.67160944 0.25177529 1 39 Zn 0.92866370 0.66367880 0.25228452 2 40 O 0.23446948 0.66382593 0.25219694 1 41 Zn 0.42864822 0.66594549 0.25195395 2 42 O 0.73548170 0.32578145 0.25164569 1 43 Zn 0.92904027 0.32710419 0.25218704 2 44 O 0.23504978 0.32686009 0.25204016 1 45 Zn 0.42975664 0.32326759 0.25205913 2 46 O 0.73460385 0.99514251 0.25489483 1 47 Zn 0.92848630 0.99454443 0.25293624 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 0.76001891 0.49186339 0.42798905 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) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 0.0000 0.2819 D Electric field for dipole correction = -0.000000 -0.000000 -0.000136 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.5630 -92231.6017 -92231.6100 0.0320 -3.5365 Dipole moment in unit cell = 0.0000 0.0000 2.4855 D Electric field for dipole correction = -0.000000 -0.000000 -0.001198 Ry/Bohr/e siesta: 2 -92231.6903 -92231.5349 -92231.5432 0.0542 -3.6365 Dipole moment in unit cell = 0.0000 0.0000 0.6216 D Electric field for dipole correction = -0.000000 -0.000000 -0.000300 Ry/Bohr/e siesta: 3 -92231.5609 -92231.5941 -92231.6022 0.0265 -3.5417 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: 4 -92231.5609 -92231.5941 -92231.6024 0.0265 -3.5416 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: 5 -92231.5609 -92231.5661 -92231.5744 0.0078 -3.5278 Dipole moment in unit cell = 0.0000 0.0000 0.4212 D Electric field for dipole correction = -0.000000 -0.000000 -0.000203 Ry/Bohr/e siesta: 6 -92231.5611 -92231.5648 -92231.5731 0.0046 -3.5245 Dipole moment in unit cell = 0.0000 0.0000 0.5176 D Electric field for dipole correction = -0.000000 -0.000000 -0.000249 Ry/Bohr/e siesta: 7 -92231.5600 -92231.5599 -92231.5682 0.0013 -3.5362 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: 8 -92231.5600 -92231.5595 -92231.5678 0.0012 -3.5365 Dipole moment in unit cell = 0.0000 0.0000 0.4873 D Electric field for dipole correction = -0.000000 -0.000000 -0.000235 Ry/Bohr/e siesta: 9 -92231.5599 -92231.5591 -92231.5674 0.0005 -3.5353 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: 10 -92231.5599 -92231.5591 -92231.5674 0.0005 -3.5353 Dipole moment in unit cell = 0.0000 0.0000 0.4871 D Electric field for dipole correction = -0.000000 -0.000000 -0.000235 Ry/Bohr/e siesta: 11 -92231.5599 -92231.5591 -92231.5675 0.0005 -3.5353 Dipole moment in unit cell = 0.0000 0.0000 0.4871 D Electric field for dipole correction = -0.000000 -0.000000 -0.000235 Ry/Bohr/e siesta: 12 -92231.5599 -92231.5591 -92231.5675 0.0005 -3.5353 Dipole moment in unit cell = 0.0000 0.0000 0.4870 D Electric field for dipole correction = -0.000000 -0.000000 -0.000235 Ry/Bohr/e siesta: E_KS(eV) = -92231.5591 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.399720 -4.568331 -0.474383 ---------------------------------------- Max 1.382427 Res 0.350487 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.163759 constrained Stress-tensor-Voigt (kbar): -21.26 -29.20 -13.67 0.04 -0.54 0.85 (Free)E + p*V (eV/cell) -92191.0102 Target enthalpy (eV/cell) -92231.5675 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 11.256 0.484 0.209 1.978 1.979 1.974 1.975 1.969 0.008 0.005 0.003 0.005 0.008 0.231 0.191 0.236 2 11.209 0.482 0.208 1.976 1.979 1.975 1.978 1.974 0.007 0.005 0.002 0.003 0.009 0.238 0.161 0.213 3 11.257 0.483 0.209 1.978 1.979 1.974 1.975 1.969 0.008 0.005 0.003 0.005 0.008 0.230 0.193 0.238 4 11.207 0.485 0.203 1.977 1.978 1.975 1.980 1.973 0.007 0.005 0.002 0.003 0.009 0.236 0.159 0.213 5 11.224 0.472 0.210 1.978 1.982 1.971 1.981 1.970 0.007 0.003 0.002 0.003 0.008 0.232 0.176 0.227 6 11.207 0.465 0.210 1.980 1.980 1.975 1.980 1.972 0.006 0.004 0.002 0.003 0.008 0.231 0.175 0.218 13 11.212 0.373 0.224 1.983 1.973 1.977 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.242 0.243 0.216 15 11.223 0.412 0.206 1.982 1.976 1.977 1.983 1.973 0.004 0.006 0.007 0.005 0.006 0.224 0.237 0.226 17 11.214 0.378 0.223 1.982 1.974 1.978 1.983 1.972 0.003 0.006 0.007 0.003 0.005 0.242 0.243 0.215 19 11.205 0.367 0.270 1.985 1.977 1.963 1.974 1.976 0.003 0.008 0.005 0.006 0.005 0.212 0.217 0.237 21 11.215 0.373 0.224 1.983 1.973 1.977 1.982 1.973 0.003 0.006 0.007 0.004 0.005 0.243 0.243 0.217 23 11.222 0.416 0.203 1.982 1.976 1.977 1.983 1.973 0.004 0.006 0.007 0.005 0.006 0.225 0.236 0.224 25 11.215 0.397 0.214 1.981 1.975 1.977 1.979 1.975 0.004 0.005 0.006 0.005 0.006 0.237 0.225 0.228 26 11.215 0.403 0.206 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.005 0.006 0.235 0.226 0.229 27 11.213 0.398 0.212 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.007 0.004 0.006 0.237 0.225 0.226 28 11.212 0.388 0.218 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.236 0.226 0.231 29 11.190 0.367 0.227 1.982 1.973 1.976 1.982 1.974 0.004 0.006 0.006 0.003 0.006 0.237 0.224 0.222 30 11.207 0.397 0.208 1.982 1.974 1.977 1.981 1.975 0.005 0.005 0.006 0.005 0.006 0.234 0.225 0.227 37 11.209 0.410 0.200 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.229 0.231 0.223 39 11.202 0.388 0.214 1.982 1.976 1.975 1.980 1.976 0.004 0.006 0.007 0.005 0.006 0.224 0.233 0.226 41 11.204 0.390 0.211 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 43 11.197 0.381 0.217 1.982 1.976 1.975 1.981 1.975 0.004 0.006 0.006 0.005 0.006 0.224 0.233 0.227 45 11.200 0.387 0.212 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.230 0.231 0.224 47 11.237 0.449 0.182 1.984 1.975 1.976 1.982 1.975 0.004 0.006 0.007 0.005 0.006 0.225 0.232 0.227 49 11.178 0.345 0.234 1.980 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.228 0.225 50 11.174 0.336 0.238 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.228 0.225 51 11.170 0.332 0.241 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.227 0.224 52 11.173 0.335 0.239 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.228 0.225 53 11.172 0.333 0.241 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.228 0.224 54 11.173 0.344 0.234 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.227 0.223 61 11.152 0.308 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 11.156 0.311 0.251 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.228 0.229 65 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 67 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 0.226 0.226 0.229 69 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 71 11.154 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 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 1.981 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 6.730 1.838 -0.029 1.755 1.735 1.675 -0.104 -0.092 -0.076 0.007 0.006 0.004 0.005 0.005 8 6.780 1.883 -0.046 1.705 1.855 1.650 -0.084 -0.135 -0.078 0.007 0.006 0.006 0.006 0.006 9 6.730 1.837 -0.029 1.754 1.734 1.678 -0.103 -0.091 -0.077 0.007 0.005 0.004 0.005 0.005 10 6.780 1.882 -0.046 1.708 1.853 1.650 -0.085 -0.134 -0.079 0.007 0.006 0.006 0.006 0.006 11 6.776 1.887 -0.048 1.666 1.873 1.667 -0.080 -0.140 -0.079 0.007 0.006 0.006 0.006 0.005 12 6.782 1.886 -0.047 1.705 1.859 1.647 -0.084 -0.138 -0.077 0.007 0.006 0.006 0.006 0.006 14 6.807 1.875 -0.050 1.717 1.735 1.798 -0.091 -0.100 -0.113 0.009 0.006 0.006 0.008 0.007 16 6.807 1.871 -0.049 1.738 1.747 1.774 -0.098 -0.103 -0.106 0.008 0.006 0.005 0.008 0.007 18 6.806 1.874 -0.050 1.718 1.736 1.796 -0.090 -0.100 -0.113 0.008 0.006 0.005 0.008 0.007 20 6.778 1.875 -0.050 1.751 1.723 1.747 -0.101 -0.100 -0.100 0.007 0.006 0.006 0.008 0.006 22 6.814 1.872 -0.051 1.726 1.732 1.807 -0.094 -0.100 -0.115 0.008 0.007 0.005 0.009 0.006 24 6.808 1.871 -0.049 1.738 1.746 1.775 -0.098 -0.103 -0.106 0.008 0.006 0.005 0.008 0.007 31 6.803 1.862 -0.043 1.764 1.740 1.756 -0.102 -0.104 -0.103 0.007 0.006 0.006 0.008 0.005 32 6.784 1.864 -0.041 1.762 1.705 1.768 -0.102 -0.099 -0.104 0.007 0.005 0.006 0.008 0.005 33 6.793 1.863 -0.042 1.760 1.734 1.752 -0.101 -0.103 -0.103 0.007 0.006 0.006 0.007 0.005 34 6.818 1.861 -0.045 1.778 1.721 1.782 -0.110 -0.093 -0.110 0.008 0.006 0.006 0.008 0.006 35 6.805 1.864 -0.045 1.760 1.743 1.759 -0.102 -0.104 -0.105 0.007 0.006 0.006 0.008 0.006 36 6.788 1.866 -0.043 1.762 1.713 1.763 -0.103 -0.100 -0.101 0.007 0.005 0.006 0.008 0.005 38 6.807 1.861 -0.043 1.751 1.745 1.767 -0.098 -0.102 -0.107 0.007 0.006 0.006 0.008 0.006 40 6.814 1.860 -0.043 1.754 1.756 1.766 -0.101 -0.105 -0.106 0.008 0.006 0.006 0.008 0.006 42 6.820 1.861 -0.045 1.749 1.753 1.781 -0.100 -0.104 -0.110 0.008 0.006 0.006 0.008 0.006 44 6.816 1.860 -0.044 1.755 1.756 1.768 -0.101 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 46 6.817 1.860 -0.044 1.750 1.752 1.777 -0.100 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 48 6.807 1.861 -0.042 1.756 1.747 1.762 -0.101 -0.103 -0.105 0.007 0.006 0.006 0.008 0.006 55 6.832 1.858 -0.045 1.770 1.755 1.779 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.836 1.858 -0.046 1.772 1.753 1.783 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 57 6.834 1.858 -0.046 1.771 1.754 1.781 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.837 1.858 -0.046 1.773 1.754 1.784 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 59 6.835 1.858 -0.046 1.771 1.756 1.781 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.819 1.859 -0.044 1.763 1.743 1.779 -0.103 -0.106 -0.106 0.008 0.006 0.006 0.008 0.006 62 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.843 1.860 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.843 1.859 -0.048 1.768 1.778 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.870 -0.051 1.763 1.720 1.812 -0.107 -0.100 -0.112 0.009 0.007 0.006 0.009 0.007 81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.108 -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 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 97 2.693 1.447 0.009 0.220 0.394 0.268 0.041 0.008 0.022 0.050 0.057 0.064 0.046 0.068 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 990 MB siesta: ============================== Begin CG move = 129 ============================== outcoor: Atomic coordinates (fractional): 1.00450898 0.65776090 0.38018818 1 1 Zn 0.50465719 0.66035612 0.37698109 1 2 Zn 1.00509324 0.33060625 0.38031020 1 3 Zn 0.49674727 0.32920946 0.37721444 1 4 Zn 1.00577212 0.99469854 0.37688846 1 5 Zn 0.50428709 0.99483505 0.38014618 1 6 Zn 0.68944227 0.63828642 0.39153578 2 7 O 0.18624671 0.65920510 0.38732633 2 8 O 0.68444306 0.35064177 0.39099198 2 9 O 0.18739308 0.32861905 0.38632312 2 10 O 0.68495473 0.99494019 0.39206968 2 11 O 0.18632297 0.99642583 0.38727069 2 12 O 0.23512042 0.16133908 0.35300546 1 13 Zn 0.43341555 0.16018902 0.35221315 2 14 O 0.73589877 0.82850221 0.35901714 1 15 Zn 0.92741209 0.82491732 0.35336588 2 16 O 0.23509714 0.82788989 0.35569979 1 17 Zn 0.43319932 0.82781310 0.35330378 2 18 O 0.73583684 0.49450957 0.34150491 1 19 Zn 0.92696972 0.49418843 0.34945494 2 20 O 0.23473054 0.49505260 0.35278737 1 21 Zn 0.43236269 0.49600333 0.34987007 2 22 O 0.73573967 0.16156801 0.35906328 1 23 Zn 0.92756595 0.16417524 0.35334187 2 24 O 0.49308779 0.16089498 0.28618418 1 25 Zn 0.98569140 0.82815548 0.28663762 1 26 Zn 0.48516597 0.82888654 0.28647130 1 27 Zn 0.98807507 0.49501245 0.28341766 1 28 Zn 0.47563205 0.49481748 0.28297072 1 29 Zn 0.98479207 0.16167700 0.28654106 1 30 Zn 0.17894268 0.16123104 0.28744688 2 31 O 0.68064695 0.82775814 0.29238781 2 32 O 0.18078637 0.82887180 0.28881917 2 33 O 0.67152882 0.49744330 0.28182410 2 34 O 0.18256215 0.49509582 0.28670926 2 35 O 0.68580361 0.16519469 0.29186337 2 36 O 0.23560040 0.99461017 0.25246561 1 37 Zn 0.43238321 0.99565438 0.25295846 2 38 O 0.73510935 0.67154599 0.25177311 1 39 Zn 0.92866705 0.66346970 0.25230338 2 40 O 0.23440060 0.66377413 0.25220575 1 41 Zn 0.42859577 0.66580693 0.25193016 2 42 O 0.73546115 0.32574113 0.25166943 1 43 Zn 0.92905235 0.32714946 0.25222414 2 44 O 0.23492633 0.32680475 0.25205798 1 45 Zn 0.42972899 0.32327736 0.25205607 2 46 O 0.73462485 0.99509223 0.25489738 1 47 Zn 0.92839843 0.99462530 0.25295240 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 0.75974592 0.49192891 0.42811618 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 0.5928 D Electric field for dipole correction = -0.000000 -0.000000 -0.000286 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.5622 -92231.5387 -92231.5471 0.0305 -3.5362 Dipole moment in unit cell = -0.0000 -0.0000 -0.5426 D Electric field for dipole correction = 0.000000 0.000000 0.000262 Ry/Bohr/e siesta: 2 -92231.6050 -92231.5568 -92231.5651 0.0369 -3.5411 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: 3 -92231.5617 -92231.5418 -92231.5504 0.0265 -3.5338 Dipole moment in unit cell = 0.0000 0.0000 0.4321 D Electric field for dipole correction = -0.000000 -0.000000 -0.000208 Ry/Bohr/e siesta: 4 -92231.5616 -92231.5432 -92231.5515 0.0245 -3.5338 Dipole moment in unit cell = 0.0000 0.0000 0.4880 D Electric field for dipole correction = -0.000000 -0.000000 -0.000235 Ry/Bohr/e siesta: 5 -92231.5618 -92231.5582 -92231.5665 0.0038 -3.5410 Dipole moment in unit cell = 0.0000 0.0000 0.4355 D Electric field for dipole correction = -0.000000 -0.000000 -0.000210 Ry/Bohr/e siesta: 6 -92231.5617 -92231.5596 -92231.5679 0.0024 -3.5364 Dipole moment in unit cell = 0.0000 0.0000 0.4859 D Electric field for dipole correction = -0.000000 -0.000000 -0.000234 Ry/Bohr/e siesta: 7 -92231.5615 -92231.5606 -92231.5690 0.0007 -3.5355 Dipole moment in unit cell = 0.0000 0.0000 0.4977 D Electric field for dipole correction = -0.000000 -0.000000 -0.000240 Ry/Bohr/e siesta: 8 -92231.5615 -92231.5611 -92231.5694 0.0005 -3.5360 Dipole moment in unit cell = 0.0000 0.0000 0.4888 D Electric field for dipole correction = -0.000000 -0.000000 -0.000236 Ry/Bohr/e siesta: E_KS(eV) = -92231.5612 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.336278 -4.537162 -0.537825 ---------------------------------------- Max 1.382076 Res 0.350037 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.061097 constrained Stress-tensor-Voigt (kbar): -21.13 -29.22 -13.66 0.03 -0.54 0.89 (Free)E + p*V (eV/cell) -92191.0818 Target enthalpy (eV/cell) -92231.5695 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 11.255 0.482 0.209 1.978 1.979 1.974 1.975 1.969 0.008 0.005 0.003 0.005 0.008 0.231 0.191 0.236 2 11.209 0.483 0.208 1.976 1.979 1.975 1.978 1.974 0.007 0.005 0.002 0.003 0.009 0.238 0.160 0.213 3 11.259 0.486 0.208 1.978 1.979 1.974 1.976 1.969 0.008 0.005 0.003 0.005 0.008 0.230 0.192 0.238 4 11.207 0.485 0.203 1.977 1.978 1.975 1.980 1.973 0.007 0.005 0.002 0.003 0.009 0.236 0.159 0.213 5 11.224 0.472 0.210 1.978 1.982 1.971 1.981 1.970 0.007 0.003 0.002 0.003 0.008 0.232 0.176 0.227 6 11.207 0.466 0.210 1.980 1.980 1.975 1.980 1.972 0.006 0.004 0.002 0.003 0.008 0.231 0.174 0.218 13 11.212 0.374 0.224 1.983 1.973 1.977 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.242 0.243 0.215 15 11.224 0.413 0.206 1.982 1.976 1.977 1.983 1.973 0.004 0.006 0.007 0.005 0.006 0.224 0.237 0.226 17 11.214 0.379 0.222 1.982 1.974 1.978 1.983 1.972 0.003 0.006 0.007 0.003 0.005 0.242 0.242 0.215 19 11.205 0.366 0.269 1.985 1.977 1.963 1.974 1.976 0.003 0.008 0.005 0.006 0.005 0.212 0.217 0.237 21 11.215 0.373 0.225 1.983 1.973 1.977 1.982 1.973 0.003 0.006 0.007 0.004 0.005 0.244 0.243 0.217 23 11.221 0.415 0.204 1.982 1.976 1.977 1.983 1.973 0.004 0.006 0.007 0.005 0.006 0.225 0.236 0.224 25 11.215 0.397 0.214 1.981 1.975 1.977 1.979 1.975 0.004 0.005 0.006 0.005 0.006 0.237 0.226 0.228 26 11.215 0.404 0.206 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.005 0.006 0.235 0.226 0.229 27 11.213 0.399 0.212 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.007 0.004 0.006 0.237 0.225 0.226 28 11.211 0.388 0.218 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.236 0.225 0.231 29 11.190 0.367 0.227 1.982 1.973 1.976 1.982 1.974 0.004 0.006 0.006 0.003 0.006 0.237 0.224 0.221 30 11.207 0.397 0.208 1.982 1.974 1.977 1.981 1.975 0.005 0.005 0.006 0.005 0.006 0.234 0.225 0.227 37 11.209 0.410 0.200 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.229 0.231 0.223 39 11.202 0.388 0.214 1.982 1.976 1.975 1.980 1.976 0.004 0.006 0.007 0.005 0.006 0.224 0.233 0.226 41 11.204 0.390 0.211 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 43 11.197 0.382 0.217 1.982 1.976 1.975 1.981 1.975 0.004 0.006 0.006 0.005 0.006 0.224 0.233 0.227 45 11.200 0.387 0.212 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.230 0.231 0.224 47 11.236 0.448 0.183 1.984 1.975 1.976 1.982 1.975 0.004 0.006 0.007 0.005 0.006 0.225 0.232 0.227 49 11.178 0.345 0.234 1.980 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.228 0.225 50 11.174 0.337 0.238 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.228 0.225 51 11.170 0.332 0.241 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.227 0.224 52 11.173 0.335 0.239 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.228 0.225 53 11.172 0.333 0.241 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.228 0.224 54 11.174 0.344 0.234 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.227 0.223 61 11.152 0.308 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 11.156 0.311 0.251 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.228 0.229 65 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 67 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 0.226 0.226 0.229 69 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 71 11.154 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 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 1.981 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 6.730 1.839 -0.029 1.756 1.735 1.675 -0.104 -0.092 -0.076 0.007 0.006 0.004 0.005 0.005 8 6.780 1.882 -0.046 1.705 1.855 1.650 -0.084 -0.135 -0.078 0.007 0.006 0.006 0.006 0.006 9 6.729 1.837 -0.029 1.754 1.734 1.678 -0.103 -0.091 -0.077 0.007 0.005 0.004 0.005 0.005 10 6.779 1.883 -0.046 1.707 1.853 1.650 -0.084 -0.134 -0.079 0.007 0.006 0.006 0.006 0.006 11 6.777 1.887 -0.048 1.666 1.873 1.667 -0.080 -0.140 -0.079 0.007 0.006 0.006 0.006 0.005 12 6.782 1.886 -0.047 1.705 1.859 1.647 -0.084 -0.138 -0.077 0.007 0.006 0.006 0.006 0.006 14 6.807 1.875 -0.050 1.718 1.735 1.799 -0.091 -0.100 -0.113 0.009 0.006 0.006 0.008 0.007 16 6.807 1.871 -0.049 1.738 1.747 1.774 -0.098 -0.103 -0.106 0.008 0.006 0.005 0.008 0.007 18 6.806 1.874 -0.050 1.718 1.737 1.795 -0.091 -0.100 -0.112 0.008 0.006 0.005 0.008 0.007 20 6.779 1.875 -0.050 1.751 1.723 1.748 -0.101 -0.100 -0.101 0.007 0.006 0.006 0.008 0.006 22 6.814 1.872 -0.051 1.726 1.731 1.808 -0.094 -0.100 -0.115 0.008 0.007 0.005 0.009 0.006 24 6.808 1.871 -0.049 1.738 1.746 1.775 -0.098 -0.103 -0.106 0.008 0.006 0.005 0.008 0.007 31 6.803 1.862 -0.043 1.764 1.740 1.757 -0.102 -0.104 -0.103 0.007 0.006 0.006 0.008 0.005 32 6.784 1.864 -0.042 1.762 1.705 1.767 -0.102 -0.099 -0.104 0.007 0.005 0.006 0.008 0.005 33 6.793 1.863 -0.042 1.760 1.734 1.752 -0.100 -0.103 -0.102 0.007 0.006 0.006 0.007 0.005 34 6.818 1.861 -0.045 1.777 1.722 1.782 -0.110 -0.094 -0.110 0.008 0.006 0.006 0.008 0.006 35 6.805 1.864 -0.045 1.760 1.743 1.760 -0.102 -0.104 -0.105 0.007 0.006 0.006 0.008 0.006 36 6.788 1.866 -0.043 1.762 1.713 1.763 -0.103 -0.100 -0.102 0.007 0.005 0.006 0.008 0.005 38 6.807 1.861 -0.043 1.751 1.745 1.767 -0.098 -0.102 -0.107 0.007 0.006 0.006 0.008 0.006 40 6.814 1.860 -0.043 1.754 1.756 1.766 -0.101 -0.105 -0.106 0.008 0.006 0.006 0.008 0.006 42 6.820 1.861 -0.045 1.750 1.753 1.781 -0.100 -0.104 -0.110 0.008 0.006 0.006 0.008 0.006 44 6.816 1.860 -0.044 1.755 1.756 1.768 -0.101 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 46 6.817 1.860 -0.044 1.750 1.752 1.777 -0.100 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 48 6.807 1.861 -0.043 1.756 1.747 1.762 -0.101 -0.104 -0.105 0.007 0.006 0.006 0.008 0.006 55 6.832 1.858 -0.045 1.770 1.754 1.779 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.836 1.858 -0.046 1.772 1.753 1.783 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 57 6.834 1.858 -0.046 1.771 1.755 1.781 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.837 1.858 -0.046 1.773 1.754 1.784 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 59 6.835 1.858 -0.046 1.771 1.756 1.781 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.819 1.859 -0.044 1.763 1.743 1.779 -0.103 -0.106 -0.106 0.008 0.006 0.006 0.008 0.006 62 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.843 1.859 -0.048 1.768 1.778 1.774 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.870 -0.051 1.763 1.720 1.812 -0.107 -0.100 -0.112 0.009 0.007 0.006 0.009 0.007 81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.108 -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 -0.083 -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 2.694 1.449 0.009 0.220 0.395 0.267 0.041 0.008 0.021 0.050 0.057 0.064 0.046 0.068 mulliken: Qtot = 867.000 cgvc: Finished line minimization 49. Mean atomic displacement = 0.0032 * Maximum dynamic memory allocated = 992 MB siesta: ============================== Begin CG move = 130 ============================== outcoor: Atomic coordinates (fractional): 1.00446265 0.65773272 0.38014886 1 1 Zn 0.50466973 0.66037991 0.37698909 1 2 Zn 1.00470104 0.33053688 0.38016891 1 3 Zn 0.49659912 0.32917585 0.37714336 1 4 Zn 1.00561046 0.99480338 0.37689552 1 5 Zn 0.50417412 0.99471688 0.38017380 1 6 Zn 0.68934053 0.63847190 0.39157526 2 7 O 0.18637097 0.65916199 0.38735514 2 8 O 0.68400569 0.35086223 0.39103863 2 9 O 0.18733670 0.32858114 0.38627290 2 10 O 0.68476373 0.99489989 0.39207772 2 11 O 0.18635758 0.99652128 0.38721485 2 12 O 0.23509992 0.16141123 0.35295413 1 13 Zn 0.43308821 0.16018086 0.35230191 2 14 O 0.73586290 0.82847626 0.35902446 1 15 Zn 0.92747451 0.82508281 0.35337553 2 16 O 0.23532874 0.82781899 0.35566143 1 17 Zn 0.43322035 0.82787419 0.35325373 2 18 O 0.73574085 0.49449484 0.34150550 1 19 Zn 0.92674830 0.49413656 0.34935746 2 20 O 0.23470434 0.49502780 0.35279717 1 21 Zn 0.43207221 0.49621703 0.34987015 2 22 O 0.73559664 0.16157921 0.35913392 1 23 Zn 0.92735366 0.16413950 0.35334935 2 24 O 0.49312038 0.16092153 0.28624202 1 25 Zn 0.98578302 0.82823529 0.28665555 1 26 Zn 0.48535790 0.82899960 0.28650964 1 27 Zn 0.98821168 0.49505144 0.28335223 1 28 Zn 0.47542149 0.49492420 0.28297431 1 29 Zn 0.98475477 0.16164228 0.28652395 1 30 Zn 0.17886371 0.16125023 0.28742123 2 31 O 0.68068428 0.82777631 0.29239272 2 32 O 0.18091480 0.82888874 0.28884454 2 33 O 0.67125322 0.49745840 0.28175299 2 34 O 0.18267741 0.49513533 0.28670147 2 35 O 0.68580402 0.16537413 0.29188788 2 36 O 0.23551964 0.99458935 0.25244336 1 37 Zn 0.43244948 0.99579997 0.25296289 2 38 O 0.73510664 0.67162112 0.25178199 1 39 Zn 0.92867888 0.66358962 0.25227766 2 40 O 0.23435783 0.66383602 0.25221105 1 41 Zn 0.42863928 0.66602387 0.25193067 2 42 O 0.73541708 0.32572392 0.25167235 1 43 Zn 0.92901047 0.32715887 0.25218632 2 44 O 0.23498865 0.32679229 0.25204509 1 45 Zn 0.42979619 0.32326377 0.25206690 2 46 O 0.73464487 0.99505179 0.25491791 1 47 Zn 0.92846363 0.99460050 0.25294690 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 0.76013625 0.49180083 0.42795254 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 0.4083 D Electric field for dipole correction = -0.000000 -0.000000 -0.000197 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.5626 -92231.5704 -92231.5787 0.0199 -3.5377 Dipole moment in unit cell = 0.0000 0.0000 1.2047 D Electric field for dipole correction = -0.000000 -0.000000 -0.000581 Ry/Bohr/e siesta: 2 -92231.5811 -92231.5577 -92231.5660 0.0286 -3.5533 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 -92231.5621 -92231.5691 -92231.5773 0.0172 -3.5383 Dipole moment in unit cell = 0.0000 0.0000 0.5031 D Electric field for dipole correction = -0.000000 -0.000000 -0.000242 Ry/Bohr/e siesta: 4 -92231.5621 -92231.5691 -92231.5774 0.0171 -3.5381 Dipole moment in unit cell = 0.0000 0.0000 0.4852 D Electric field for dipole correction = -0.000000 -0.000000 -0.000234 Ry/Bohr/e siesta: 5 -92231.5620 -92231.5653 -92231.5736 0.0082 -3.5329 Dipole moment in unit cell = 0.0000 0.0000 0.4890 D Electric field for dipole correction = -0.000000 -0.000000 -0.000236 Ry/Bohr/e siesta: 6 -92231.5619 -92231.5626 -92231.5709 0.0021 -3.5356 Dipole moment in unit cell = 0.0000 0.0000 0.4927 D Electric field for dipole correction = -0.000000 -0.000000 -0.000237 Ry/Bohr/e siesta: 7 -92231.5619 -92231.5623 -92231.5707 0.0014 -3.5363 Dipole moment in unit cell = 0.0000 0.0000 0.4871 D Electric field for dipole correction = -0.000000 -0.000000 -0.000235 Ry/Bohr/e siesta: 8 -92231.5618 -92231.5618 -92231.5701 0.0002 -3.5360 Dipole moment in unit cell = 0.0000 0.0000 0.4871 D Electric field for dipole correction = -0.000000 -0.000000 -0.000235 Ry/Bohr/e siesta: E_KS(eV) = -92231.5618 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.485550 -4.561352 -0.514605 ---------------------------------------- Max 1.382052 Res 0.350016 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.066283 constrained Stress-tensor-Voigt (kbar): -21.09 -29.24 -13.71 -0.00 -0.55 0.89 (Free)E + p*V (eV/cell) -92191.0605 Target enthalpy (eV/cell) -92231.5701 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 11.256 0.484 0.208 1.978 1.979 1.974 1.975 1.969 0.008 0.005 0.003 0.005 0.008 0.231 0.191 0.237 2 11.209 0.482 0.208 1.976 1.979 1.975 1.978 1.974 0.007 0.005 0.002 0.003 0.009 0.238 0.161 0.213 3 11.259 0.486 0.208 1.978 1.979 1.974 1.975 1.969 0.008 0.005 0.003 0.005 0.008 0.230 0.192 0.238 4 11.206 0.485 0.204 1.977 1.978 1.975 1.980 1.973 0.007 0.005 0.002 0.003 0.009 0.236 0.159 0.213 5 11.223 0.472 0.210 1.978 1.982 1.971 1.981 1.970 0.007 0.003 0.002 0.003 0.008 0.232 0.176 0.228 6 11.207 0.466 0.210 1.980 1.980 1.975 1.980 1.972 0.006 0.004 0.002 0.003 0.008 0.231 0.174 0.218 13 11.212 0.373 0.224 1.983 1.973 1.977 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.242 0.243 0.215 15 11.224 0.413 0.206 1.982 1.976 1.977 1.983 1.973 0.004 0.006 0.007 0.005 0.006 0.224 0.237 0.226 17 11.214 0.379 0.222 1.982 1.974 1.978 1.983 1.972 0.003 0.006 0.007 0.003 0.005 0.242 0.242 0.215 19 11.206 0.367 0.269 1.985 1.977 1.963 1.974 1.976 0.003 0.008 0.005 0.006 0.005 0.212 0.217 0.237 21 11.215 0.372 0.225 1.983 1.973 1.977 1.982 1.973 0.003 0.006 0.007 0.004 0.005 0.244 0.243 0.217 23 11.222 0.415 0.204 1.982 1.976 1.977 1.983 1.973 0.004 0.006 0.007 0.005 0.006 0.225 0.236 0.224 25 11.216 0.398 0.214 1.981 1.975 1.977 1.979 1.975 0.004 0.005 0.006 0.005 0.006 0.237 0.226 0.228 26 11.215 0.404 0.206 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.005 0.006 0.235 0.226 0.229 27 11.213 0.398 0.212 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.007 0.004 0.006 0.237 0.225 0.226 28 11.211 0.388 0.218 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.236 0.225 0.231 29 11.190 0.367 0.227 1.982 1.973 1.976 1.982 1.974 0.004 0.006 0.006 0.003 0.006 0.237 0.224 0.222 30 11.207 0.397 0.208 1.982 1.974 1.977 1.981 1.975 0.005 0.005 0.006 0.005 0.006 0.234 0.225 0.227 37 11.210 0.410 0.200 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.229 0.231 0.223 39 11.202 0.388 0.214 1.982 1.976 1.975 1.980 1.976 0.004 0.006 0.007 0.005 0.006 0.224 0.233 0.226 41 11.204 0.390 0.211 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 43 11.197 0.381 0.217 1.982 1.976 1.975 1.981 1.975 0.004 0.006 0.006 0.005 0.006 0.224 0.233 0.227 45 11.200 0.387 0.212 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.230 0.231 0.224 47 11.237 0.449 0.182 1.984 1.975 1.976 1.982 1.975 0.004 0.006 0.007 0.005 0.006 0.225 0.232 0.227 49 11.178 0.345 0.234 1.980 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.228 0.225 50 11.174 0.336 0.238 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.228 0.225 51 11.170 0.332 0.241 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.227 0.224 52 11.173 0.335 0.239 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.228 0.225 53 11.172 0.333 0.241 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.228 0.224 54 11.174 0.344 0.234 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.227 0.223 61 11.152 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 0.229 63 11.156 0.311 0.251 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.228 0.229 65 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 67 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 0.226 0.226 0.229 69 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 71 11.154 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 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 1.981 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 6.730 1.839 -0.029 1.755 1.735 1.675 -0.104 -0.092 -0.076 0.007 0.006 0.004 0.005 0.005 8 6.779 1.883 -0.046 1.705 1.854 1.649 -0.084 -0.135 -0.078 0.007 0.006 0.006 0.006 0.006 9 6.730 1.837 -0.029 1.754 1.734 1.678 -0.103 -0.091 -0.077 0.007 0.005 0.004 0.005 0.005 10 6.779 1.883 -0.046 1.707 1.853 1.649 -0.084 -0.134 -0.079 0.007 0.006 0.006 0.006 0.006 11 6.777 1.887 -0.048 1.666 1.873 1.667 -0.080 -0.140 -0.079 0.007 0.006 0.006 0.006 0.005 12 6.781 1.886 -0.047 1.704 1.859 1.647 -0.084 -0.138 -0.077 0.007 0.006 0.006 0.006 0.006 14 6.807 1.875 -0.050 1.717 1.736 1.799 -0.091 -0.100 -0.113 0.009 0.006 0.006 0.008 0.007 16 6.807 1.871 -0.049 1.737 1.747 1.774 -0.098 -0.103 -0.106 0.008 0.006 0.005 0.008 0.007 18 6.807 1.874 -0.050 1.719 1.737 1.795 -0.091 -0.100 -0.112 0.008 0.006 0.005 0.008 0.007 20 6.779 1.875 -0.050 1.751 1.724 1.747 -0.101 -0.100 -0.100 0.007 0.006 0.006 0.008 0.006 22 6.814 1.872 -0.051 1.726 1.732 1.807 -0.094 -0.100 -0.115 0.008 0.007 0.005 0.009 0.006 24 6.808 1.871 -0.049 1.738 1.747 1.775 -0.098 -0.103 -0.106 0.008 0.006 0.005 0.008 0.007 31 6.803 1.862 -0.043 1.764 1.740 1.756 -0.102 -0.104 -0.103 0.007 0.006 0.006 0.008 0.005 32 6.785 1.864 -0.042 1.763 1.705 1.768 -0.102 -0.099 -0.104 0.007 0.005 0.006 0.008 0.005 33 6.794 1.863 -0.042 1.760 1.734 1.752 -0.101 -0.103 -0.102 0.007 0.006 0.006 0.007 0.005 34 6.817 1.861 -0.045 1.777 1.722 1.782 -0.110 -0.094 -0.110 0.008 0.006 0.006 0.008 0.006 35 6.805 1.864 -0.045 1.760 1.743 1.759 -0.102 -0.104 -0.105 0.008 0.006 0.006 0.008 0.006 36 6.788 1.866 -0.043 1.762 1.713 1.763 -0.103 -0.100 -0.101 0.007 0.005 0.006 0.008 0.005 38 6.806 1.861 -0.043 1.751 1.745 1.767 -0.098 -0.102 -0.107 0.007 0.006 0.006 0.008 0.006 40 6.814 1.860 -0.043 1.754 1.756 1.766 -0.101 -0.105 -0.106 0.008 0.006 0.006 0.008 0.006 42 6.820 1.861 -0.045 1.750 1.753 1.781 -0.100 -0.104 -0.110 0.008 0.006 0.006 0.008 0.006 44 6.816 1.860 -0.043 1.754 1.756 1.768 -0.101 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 46 6.816 1.860 -0.044 1.750 1.752 1.777 -0.100 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 48 6.807 1.861 -0.043 1.756 1.747 1.762 -0.101 -0.104 -0.105 0.007 0.006 0.006 0.008 0.006 55 6.832 1.858 -0.045 1.770 1.754 1.779 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.836 1.858 -0.046 1.772 1.753 1.783 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 57 6.834 1.858 -0.046 1.771 1.755 1.781 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.837 1.858 -0.046 1.773 1.754 1.784 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 59 6.835 1.858 -0.046 1.771 1.756 1.781 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.819 1.859 -0.044 1.763 1.743 1.779 -0.103 -0.106 -0.106 0.008 0.006 0.006 0.008 0.006 62 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.843 1.859 -0.048 1.768 1.778 1.774 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.870 -0.051 1.763 1.720 1.812 -0.107 -0.100 -0.112 0.009 0.007 0.006 0.009 0.007 81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.108 -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 -0.083 -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 2.694 1.447 0.009 0.220 0.393 0.269 0.041 0.008 0.022 0.050 0.057 0.064 0.046 0.068 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 992 MB siesta: ============================== Begin CG move = 131 ============================== outcoor: Atomic coordinates (fractional): 1.00447709 0.65774150 0.38016112 1 1 Zn 0.50466582 0.66037249 0.37698660 1 2 Zn 1.00482328 0.33055850 0.38021295 1 3 Zn 0.49664529 0.32918633 0.37716551 1 4 Zn 1.00566085 0.99477071 0.37689332 1 5 Zn 0.50420933 0.99475371 0.38016519 1 6 Zn 0.68937224 0.63841409 0.39156295 2 7 O 0.18633224 0.65917543 0.38734616 2 8 O 0.68414200 0.35079352 0.39102409 2 9 O 0.18735427 0.32859296 0.38628855 2 10 O 0.68482326 0.99491245 0.39207522 2 11 O 0.18634679 0.99649153 0.38723225 2 12 O 0.23510631 0.16138875 0.35297013 1 13 Zn 0.43319023 0.16018340 0.35227424 2 14 O 0.73587408 0.82848435 0.35902218 1 15 Zn 0.92745506 0.82503123 0.35337252 2 16 O 0.23525656 0.82784108 0.35567339 1 17 Zn 0.43321379 0.82785515 0.35326933 2 18 O 0.73577077 0.49449943 0.34150531 1 19 Zn 0.92681731 0.49415273 0.34938784 2 20 O 0.23471250 0.49503553 0.35279411 1 21 Zn 0.43216274 0.49615042 0.34987013 2 22 O 0.73564122 0.16157572 0.35911191 1 23 Zn 0.92741982 0.16415064 0.35334702 2 24 O 0.49311022 0.16091325 0.28622399 1 25 Zn 0.98575446 0.82821041 0.28664996 1 26 Zn 0.48529808 0.82896436 0.28649769 1 27 Zn 0.98816910 0.49503929 0.28337262 1 28 Zn 0.47548712 0.49489094 0.28297319 1 29 Zn 0.98476640 0.16165310 0.28652928 1 30 Zn 0.17888832 0.16124425 0.28742922 2 31 O 0.68067264 0.82777065 0.29239119 2 32 O 0.18087477 0.82888346 0.28883663 2 33 O 0.67133911 0.49745370 0.28177515 2 34 O 0.18264149 0.49512302 0.28670389 2 35 O 0.68580389 0.16531820 0.29188024 2 36 O 0.23554481 0.99459584 0.25245029 1 37 Zn 0.43242882 0.99575459 0.25296151 2 38 O 0.73510748 0.67159770 0.25177922 1 39 Zn 0.92867519 0.66355224 0.25228568 2 40 O 0.23437116 0.66381673 0.25220939 1 41 Zn 0.42862572 0.66595625 0.25193051 2 42 O 0.73543081 0.32572929 0.25167144 1 43 Zn 0.92902353 0.32715594 0.25219811 2 44 O 0.23496923 0.32679617 0.25204911 1 45 Zn 0.42977525 0.32326800 0.25206352 2 46 O 0.73463863 0.99506439 0.25491151 1 47 Zn 0.92844331 0.99460823 0.25294861 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 0.76001460 0.49184075 0.42800354 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 0.5130 D Electric field for dipole correction = -0.000000 -0.000000 -0.000247 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.5621 -92231.5591 -92231.5675 0.0022 -3.5354 Dipole moment in unit cell = 0.0000 0.0000 0.2613 D Electric field for dipole correction = -0.000000 -0.000000 -0.000126 Ry/Bohr/e siesta: 2 -92231.5644 -92231.5620 -92231.5703 0.0098 -3.5348 Dipole moment in unit cell = 0.0000 0.0000 0.4860 D Electric field for dipole correction = -0.000000 -0.000000 -0.000234 Ry/Bohr/e siesta: 3 -92231.5620 -92231.5595 -92231.5679 0.0010 -3.5353 Dipole moment in unit cell = 0.0000 0.0000 0.4820 D Electric field for dipole correction = -0.000000 -0.000000 -0.000232 Ry/Bohr/e siesta: 4 -92231.5620 -92231.5599 -92231.5683 0.0006 -3.5358 Dipole moment in unit cell = 0.0000 0.0000 0.4890 D Electric field for dipole correction = -0.000000 -0.000000 -0.000236 Ry/Bohr/e siesta: 5 -92231.5620 -92231.5605 -92231.5689 0.0005 -3.5367 Dipole moment in unit cell = 0.0000 0.0000 0.4900 D Electric field for dipole correction = -0.000000 -0.000000 -0.000236 Ry/Bohr/e siesta: E_KS(eV) = -92231.5615 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.443478 -4.552057 -0.528775 ---------------------------------------- Max 1.381964 Res 0.349922 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.033450 constrained Stress-tensor-Voigt (kbar): -21.11 -29.24 -13.70 0.01 -0.55 0.89 (Free)E + p*V (eV/cell) -92191.0596 Target enthalpy (eV/cell) -92231.5699 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 11.255 0.483 0.209 1.978 1.979 1.974 1.975 1.969 0.008 0.005 0.003 0.005 0.008 0.231 0.191 0.236 2 11.209 0.483 0.208 1.976 1.979 1.975 1.978 1.974 0.007 0.005 0.002 0.003 0.009 0.238 0.161 0.213 3 11.259 0.486 0.208 1.978 1.979 1.974 1.975 1.969 0.008 0.005 0.003 0.005 0.008 0.230 0.192 0.238 4 11.206 0.485 0.204 1.977 1.978 1.975 1.980 1.973 0.007 0.005 0.002 0.003 0.009 0.236 0.159 0.213 5 11.223 0.472 0.210 1.978 1.982 1.971 1.981 1.970 0.007 0.003 0.002 0.003 0.008 0.232 0.176 0.228 6 11.207 0.466 0.210 1.980 1.980 1.975 1.980 1.972 0.006 0.004 0.002 0.003 0.008 0.231 0.174 0.218 13 11.212 0.373 0.224 1.983 1.973 1.977 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.242 0.243 0.215 15 11.224 0.413 0.206 1.982 1.976 1.977 1.983 1.973 0.004 0.006 0.007 0.005 0.006 0.224 0.237 0.226 17 11.214 0.379 0.222 1.982 1.974 1.978 1.983 1.972 0.003 0.006 0.007 0.003 0.005 0.242 0.242 0.215 19 11.205 0.367 0.269 1.985 1.977 1.963 1.974 1.976 0.003 0.008 0.005 0.006 0.005 0.212 0.217 0.237 21 11.215 0.372 0.225 1.983 1.973 1.977 1.982 1.973 0.003 0.006 0.007 0.004 0.005 0.244 0.243 0.217 23 11.222 0.415 0.204 1.982 1.976 1.977 1.983 1.973 0.004 0.006 0.007 0.005 0.006 0.225 0.236 0.224 25 11.216 0.397 0.214 1.981 1.975 1.977 1.979 1.975 0.004 0.005 0.006 0.005 0.006 0.237 0.226 0.228 26 11.215 0.404 0.206 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.005 0.006 0.235 0.226 0.229 27 11.213 0.398 0.212 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.007 0.004 0.006 0.237 0.225 0.226 28 11.211 0.388 0.218 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.236 0.225 0.231 29 11.190 0.367 0.227 1.982 1.973 1.976 1.982 1.974 0.004 0.006 0.006 0.003 0.006 0.237 0.224 0.222 30 11.207 0.397 0.208 1.982 1.974 1.977 1.981 1.975 0.005 0.005 0.006 0.005 0.006 0.234 0.225 0.227 37 11.210 0.410 0.200 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.229 0.231 0.223 39 11.202 0.388 0.214 1.982 1.976 1.975 1.980 1.976 0.004 0.006 0.007 0.005 0.006 0.224 0.233 0.226 41 11.204 0.390 0.211 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 43 11.197 0.381 0.217 1.982 1.976 1.975 1.981 1.975 0.004 0.006 0.006 0.005 0.006 0.224 0.233 0.227 45 11.200 0.387 0.212 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.230 0.231 0.224 47 11.237 0.449 0.182 1.984 1.975 1.976 1.982 1.975 0.004 0.006 0.007 0.005 0.006 0.225 0.232 0.227 49 11.178 0.345 0.234 1.980 1.975 1.977 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.225 50 11.174 0.336 0.238 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.228 0.225 51 11.170 0.332 0.241 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.227 0.224 52 11.173 0.335 0.239 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.228 0.225 53 11.172 0.333 0.241 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.228 0.224 54 11.174 0.344 0.234 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.227 0.223 61 11.152 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 0.229 63 11.156 0.311 0.251 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.228 0.229 65 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 67 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 0.226 0.226 0.229 69 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 71 11.154 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 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 1.981 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 6.730 1.839 -0.029 1.755 1.735 1.675 -0.104 -0.092 -0.076 0.007 0.006 0.004 0.005 0.005 8 6.779 1.883 -0.046 1.705 1.854 1.650 -0.084 -0.135 -0.078 0.007 0.006 0.006 0.006 0.006 9 6.729 1.837 -0.029 1.754 1.734 1.678 -0.103 -0.091 -0.077 0.007 0.005 0.004 0.005 0.005 10 6.779 1.883 -0.046 1.707 1.853 1.649 -0.084 -0.134 -0.079 0.007 0.006 0.006 0.006 0.006 11 6.777 1.887 -0.048 1.666 1.873 1.667 -0.080 -0.140 -0.079 0.007 0.006 0.006 0.006 0.005 12 6.781 1.886 -0.047 1.704 1.859 1.647 -0.084 -0.138 -0.077 0.007 0.006 0.006 0.006 0.006 14 6.807 1.875 -0.050 1.717 1.735 1.799 -0.091 -0.100 -0.113 0.009 0.006 0.006 0.008 0.007 16 6.807 1.871 -0.049 1.737 1.747 1.774 -0.098 -0.103 -0.106 0.008 0.006 0.005 0.008 0.007 18 6.806 1.874 -0.050 1.719 1.737 1.795 -0.091 -0.100 -0.112 0.008 0.006 0.005 0.008 0.007 20 6.779 1.875 -0.050 1.751 1.724 1.747 -0.101 -0.100 -0.101 0.007 0.006 0.006 0.008 0.006 22 6.814 1.872 -0.051 1.726 1.732 1.807 -0.094 -0.100 -0.115 0.008 0.007 0.005 0.009 0.006 24 6.808 1.871 -0.049 1.738 1.746 1.775 -0.098 -0.103 -0.106 0.008 0.006 0.005 0.008 0.007 31 6.803 1.862 -0.043 1.764 1.740 1.757 -0.102 -0.104 -0.103 0.007 0.006 0.006 0.008 0.005 32 6.785 1.864 -0.042 1.763 1.705 1.768 -0.102 -0.099 -0.104 0.007 0.005 0.006 0.008 0.005 33 6.794 1.863 -0.042 1.760 1.734 1.752 -0.101 -0.103 -0.102 0.007 0.006 0.006 0.007 0.005 34 6.817 1.861 -0.045 1.777 1.722 1.782 -0.110 -0.094 -0.110 0.008 0.006 0.006 0.008 0.006 35 6.805 1.864 -0.045 1.760 1.743 1.759 -0.102 -0.104 -0.105 0.008 0.006 0.006 0.008 0.006 36 6.788 1.866 -0.043 1.762 1.713 1.763 -0.103 -0.100 -0.101 0.007 0.005 0.006 0.008 0.005 38 6.806 1.861 -0.043 1.751 1.745 1.767 -0.098 -0.102 -0.107 0.007 0.006 0.006 0.008 0.006 40 6.814 1.860 -0.043 1.754 1.756 1.766 -0.101 -0.105 -0.106 0.008 0.006 0.006 0.008 0.006 42 6.820 1.861 -0.045 1.750 1.753 1.781 -0.100 -0.104 -0.110 0.008 0.006 0.006 0.008 0.006 44 6.816 1.860 -0.044 1.754 1.756 1.768 -0.101 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 46 6.817 1.860 -0.044 1.750 1.752 1.777 -0.100 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 48 6.807 1.861 -0.043 1.756 1.747 1.762 -0.101 -0.104 -0.105 0.007 0.006 0.006 0.008 0.006 55 6.832 1.858 -0.045 1.770 1.754 1.779 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.836 1.858 -0.046 1.772 1.753 1.783 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 57 6.834 1.858 -0.046 1.771 1.755 1.781 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.837 1.858 -0.046 1.773 1.754 1.784 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 59 6.835 1.858 -0.046 1.771 1.756 1.781 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.819 1.859 -0.044 1.763 1.743 1.779 -0.103 -0.106 -0.106 0.008 0.006 0.006 0.008 0.006 62 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.843 1.859 -0.048 1.768 1.778 1.774 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.870 -0.051 1.763 1.720 1.812 -0.107 -0.100 -0.112 0.009 0.007 0.006 0.009 0.007 81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.108 -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 -0.083 -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 2.694 1.447 0.009 0.220 0.394 0.268 0.041 0.008 0.022 0.050 0.057 0.064 0.046 0.068 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 992 MB outcoor: Relaxed atomic coordinates (fractional): 1.00447709 0.65774150 0.38016112 1 1 Zn 0.50466582 0.66037249 0.37698660 1 2 Zn 1.00482328 0.33055850 0.38021295 1 3 Zn 0.49664529 0.32918633 0.37716551 1 4 Zn 1.00566085 0.99477071 0.37689332 1 5 Zn 0.50420933 0.99475371 0.38016519 1 6 Zn 0.68937224 0.63841409 0.39156295 2 7 O 0.18633224 0.65917543 0.38734616 2 8 O 0.68414200 0.35079352 0.39102409 2 9 O 0.18735427 0.32859296 0.38628855 2 10 O 0.68482326 0.99491245 0.39207522 2 11 O 0.18634679 0.99649153 0.38723225 2 12 O 0.23510631 0.16138875 0.35297013 1 13 Zn 0.43319023 0.16018340 0.35227424 2 14 O 0.73587408 0.82848435 0.35902218 1 15 Zn 0.92745506 0.82503123 0.35337252 2 16 O 0.23525656 0.82784108 0.35567339 1 17 Zn 0.43321379 0.82785515 0.35326933 2 18 O 0.73577077 0.49449943 0.34150531 1 19 Zn 0.92681731 0.49415273 0.34938784 2 20 O 0.23471250 0.49503553 0.35279411 1 21 Zn 0.43216274 0.49615042 0.34987013 2 22 O 0.73564122 0.16157572 0.35911191 1 23 Zn 0.92741982 0.16415064 0.35334702 2 24 O 0.49311022 0.16091325 0.28622399 1 25 Zn 0.98575446 0.82821041 0.28664996 1 26 Zn 0.48529808 0.82896436 0.28649769 1 27 Zn 0.98816910 0.49503929 0.28337262 1 28 Zn 0.47548712 0.49489094 0.28297319 1 29 Zn 0.98476640 0.16165310 0.28652928 1 30 Zn 0.17888832 0.16124425 0.28742922 2 31 O 0.68067264 0.82777065 0.29239119 2 32 O 0.18087477 0.82888346 0.28883663 2 33 O 0.67133911 0.49745370 0.28177515 2 34 O 0.18264149 0.49512302 0.28670389 2 35 O 0.68580389 0.16531820 0.29188024 2 36 O 0.23554481 0.99459584 0.25245029 1 37 Zn 0.43242882 0.99575459 0.25296151 2 38 O 0.73510748 0.67159770 0.25177922 1 39 Zn 0.92867519 0.66355224 0.25228568 2 40 O 0.23437116 0.66381673 0.25220939 1 41 Zn 0.42862572 0.66595625 0.25193051 2 42 O 0.73543081 0.32572929 0.25167144 1 43 Zn 0.92902353 0.32715594 0.25219811 2 44 O 0.23496923 0.32679617 0.25204911 1 45 Zn 0.42977525 0.32326800 0.25206352 2 46 O 0.73463863 0.99506439 0.25491151 1 47 Zn 0.92844331 0.99460823 0.25294861 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 0.76001460 0.49184075 0.42800354 3 97 Al coxmol: Writing XMOL coordinates into file pos6.xyz Writing WFSX for COOP/COHP in pos6.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 = -9304.119799 siesta: Eions = 108323.122126 siesta: Ena = 8948.001216 siesta: Ekin = 89438.227920 siesta: Enl = -66768.392988 siesta: DEna = -174.908732 siesta: DUscf = 40.446668 siesta: DUext = 0.000619 siesta: Exc = -15391.814100 siesta: eta*DQ = 0.000000 siesta: Emadel = 0.000000 siesta: Emeta = 0.000000 siesta: Emolmec = 0.000000 siesta: Ekinion = 0.000000 siesta: Eharris = -92231.561990 siesta: Etot = -92231.561524 siesta: FreeEng = -92231.569859 siesta: Final energy (eV): siesta: Band Struct. = -9304.119799 siesta: Kinetic = 89438.227920 siesta: Hartree = 666709.583859 siesta: Ext. field = 0.000619 siesta: Exch.-corr. = -15391.814100 siesta: Ion-electron =-1412247.177156 siesta: Ion-ion = 579259.617333 siesta: Ekinion = 0.000000 siesta: Total = -92231.561524 siesta: Atomic forces (eV/Ang): siesta: 1 0.009999 -0.010506 0.006348 siesta: 2 -0.004943 -0.012539 -0.000512 siesta: 3 0.032583 0.018831 0.023619 siesta: 4 -0.022012 0.011612 -0.002554 siesta: 5 0.033450 -0.009680 0.007798 siesta: 6 -0.003304 0.012166 0.002862 siesta: 7 -0.005314 -0.000431 0.005248 siesta: 8 -0.025117 -0.001113 -0.000464 siesta: 9 -0.011439 -0.000199 -0.006013 siesta: 10 0.017303 0.004739 -0.005442 siesta: 11 0.005340 0.005626 -0.000387 siesta: 12 -0.018298 -0.006414 -0.008057 siesta: 13 -0.011047 -0.000638 -0.013157 siesta: 14 0.003394 0.000524 0.002801 siesta: 15 -0.001997 0.016066 0.002639 siesta: 16 0.002903 0.000911 0.004228 siesta: 17 -0.020104 0.002147 0.019184 siesta: 18 -0.004368 -0.003596 -0.010033 siesta: 19 0.004267 0.002818 -0.020460 siesta: 20 -0.002039 0.007597 -0.007945 siesta: 21 -0.015352 0.006100 0.000627 siesta: 22 0.006317 0.001863 -0.007985 siesta: 23 0.011383 -0.013220 -0.011767 siesta: 24 -0.024159 -0.003158 -0.001937 siesta: 25 -0.007003 0.002276 -0.002307 siesta: 26 -0.007864 0.001558 -0.003585 siesta: 27 -0.003524 0.003985 -0.011453 siesta: 28 0.012391 -0.000130 -0.010808 siesta: 29 -0.013688 0.003885 0.007793 siesta: 30 -0.003600 0.004610 -0.001611 siesta: 31 -0.005494 0.006988 -0.007827 siesta: 32 0.007827 0.003958 0.002975 siesta: 33 0.000945 0.001689 -0.001584 siesta: 34 -0.006182 -0.003632 0.008396 siesta: 35 0.004109 0.000067 -0.000614 siesta: 36 0.002604 0.000364 0.020453 siesta: 37 0.006742 0.004370 0.002519 siesta: 38 0.002525 0.002694 0.000566 siesta: 39 -0.004067 -0.009482 -0.004881 siesta: 40 0.002559 -0.004386 0.004683 siesta: 41 0.010937 0.000571 -0.002863 siesta: 42 -0.003845 0.014117 -0.005494 siesta: 43 -0.000728 0.004783 0.000063 siesta: 44 -0.003549 0.004211 0.006479 siesta: 45 -0.006458 -0.006448 0.001842 siesta: 46 0.004182 -0.000153 0.004878 siesta: 47 0.004264 0.006599 -0.001779 siesta: 48 -0.005379 0.004913 0.002785 siesta: 49 -0.233074 -0.142122 0.354725 siesta: 50 -0.221082 -0.094679 0.268490 siesta: 51 -0.230293 -0.091426 0.218630 siesta: 52 -0.209826 -0.178516 0.263776 siesta: 53 -0.235049 -0.181235 0.226229 siesta: 54 -0.285528 -0.141386 0.437881 siesta: 55 0.193480 -0.085372 0.646766 siesta: 56 0.159382 0.032324 0.555755 siesta: 57 0.144356 -0.066778 0.552250 siesta: 58 0.157233 -0.148878 0.514510 siesta: 59 0.158964 -0.061115 0.521217 siesta: 60 0.272292 -0.069648 1.130883 siesta: 61 0.338581 -0.136753 0.120061 siesta: 62 0.080113 -0.076219 0.535570 siesta: 63 0.334735 -0.085155 0.063615 siesta: 64 0.084057 -0.070649 0.566589 siesta: 65 0.338856 -0.129630 0.110489 siesta: 66 0.069341 -0.064815 0.551182 siesta: 67 0.348953 -0.126666 0.135565 siesta: 68 0.066795 -0.071734 0.579646 siesta: 69 0.316615 -0.135017 0.119408 siesta: 70 0.090381 -0.075590 0.603227 siesta: 71 0.348112 -0.177177 0.136117 siesta: 72 0.075004 -0.074478 0.558779 siesta: 73 -0.734318 -0.137737 -1.069512 siesta: 74 -0.716219 -0.129273 -1.080542 siesta: 75 -0.682817 -0.124245 -1.076097 siesta: 76 -0.700728 -0.121951 -1.088494 siesta: 77 -0.708426 -0.125564 -1.096981 siesta: 78 -0.690834 -0.136320 -1.075717 siesta: 79 0.061532 -0.056141 -0.817863 siesta: 80 0.106401 0.041733 -0.869667 siesta: 81 0.061298 -0.061463 -0.819579 siesta: 82 0.062669 -0.072335 -0.786415 siesta: 83 0.063691 -0.063155 -0.809898 siesta: 84 0.017046 0.060930 -0.753450 siesta: 85 1.373972 -0.133896 0.427974 siesta: 86 -0.513848 -0.053223 -0.250726 siesta: 87 1.369834 -0.092537 0.430165 siesta: 88 -0.507147 -0.071695 -0.243506 siesta: 89 1.372091 -0.128023 0.427495 siesta: 90 -0.516673 -0.070305 -0.244920 siesta: 91 1.377446 -0.108864 0.419823 siesta: 92 -0.523472 -0.063401 -0.246953 siesta: 93 1.370527 -0.136874 0.430061 siesta: 94 -0.505584 -0.057657 -0.244356 siesta: 95 1.381964 -0.285908 0.417877 siesta: 96 -0.514472 -0.046053 -0.247953 siesta: 97 0.032002 -0.002295 -0.018169 siesta: ---------------------------------------- siesta: Tot 3.443478 -4.552057 -0.528775 siesta: Stress tensor (static) (eV/Ang**3): siesta: -0.013173 0.000003 0.000556 siesta: 0.000003 -0.018251 -0.000342 siesta: 0.000557 -0.000342 -0.008552 siesta: Cell volume = 3040.128000 Ang**3 siesta: Pressure (static): siesta: Solid Molecule Units siesta: 0.00014513 0.00014112 Ry/Bohr**3 siesta: 0.01332520 0.01295743 eV/Ang**3 siesta: 21.34954827 20.76030962 kBar (Free)E+ p_basis*V_orbitals = -92190.412492 (Free)Eharris+ p_basis*V_orbitals = -92190.413946 siesta: Electric dipole (a.u.) = 0.000000 0.000000 0.192783 siesta: Electric dipole (Debye) = 0.000000 0.000000 0.490005 Dipole moment in unit cell = 0.0000 0.0000 0.4900 D Electric field for dipole correction = -0.000000 -0.000000 -0.000236 Ry/Bohr/e * Maximum dynamic memory allocated : Node 0 = 992 MB * Maximum memory occured during init_pulay_arrrays timer: CPU execution times: timer: Routine Calls Time/call Tot.time % timer: siesta 1 183756.963 183756.963 100.00 timer: Setup 1 0.263 0.263 0.00 timer: bands 1 0.000 0.000 0.00 timer: writewave 2 20.641 41.283 0.02 timer: KSV_init 1 0.000 0.000 0.00 timer: IterMD 132 1388.366 183264.341 99.73 timer: hsparse 132 0.510 67.286 0.04 timer: overlap 132 0.226 29.787 0.02 timer: IterSCF 1520 117.154 178073.695 96.91 timer: kinefsm 264 0.234 61.766 0.03 timer: nlefsm 264 1.516 400.297 0.22 timer: DHSCF 1653 22.981 37988.060 20.67 timer: DHSCF1 1 0.195 0.195 0.00 timer: DHSCF2 132 11.710 1545.700 0.84 timer: REORD 16798 0.005 79.924 0.04 timer: POISON 1785 0.312 556.387 0.30 timer: DHSCF3 1653 20.707 34228.747 18.63 timer: rhoofd 1653 10.253 16948.198 9.22 timer: cellXC 1653 1.750 2892.742 1.57 timer: vmat 1652 8.247 13624.668 7.41 timer: MolMec 264 0.000 0.000 0.00 timer: diagon 1520 94.815 144118.142 78.43 timer: c-eigval 7600 5.731 43555.033 23.70 timer: c-buildHS 7600 0.033 247.198 0.13 timer: cdiag 15210 6.756 102752.386 55.92 timer: cdiag1 15210 0.420 6390.256 3.48 timer: cdiag2 15210 1.322 20113.820 10.95 timer: cdiag3 15210 4.824 73371.240 39.93 timer: cdiag4 15210 0.189 2871.694 1.56 timer: c-eigvec 7605 7.844 59650.018 32.46 timer: c-buildD 7600 5.388 40947.000 22.28 timer: DHSCF4 132 16.537 2182.888 1.19 timer: dfscf 132 15.443 2038.446 1.11 timer: overfsm 132 0.231 30.473 0.02 timer: pdos 1 441.391 441.391 0.24 timer: optical 1 0.000 0.000 0.00 elaps: ELAPSED times: elaps: Routine Calls Time/call Tot.time % elaps: siesta 1 170039.020 170039.020 100.00 elaps: Setup 1 0.343 0.343 0.00 elaps: bands 1 0.000 0.000 0.00 elaps: writewave 2 10.758 21.517 0.01 elaps: KSV_init 1 0.000 0.000 0.00 elaps: IterMD 132 1284.646 169573.271 99.73 elaps: hsparse 132 0.577 76.163 0.04 elaps: overlap 132 0.262 34.568 0.02 elaps: IterSCF 1520 107.657 163638.999 96.24 elaps: kinefsm 264 0.266 70.205 0.04 elaps: nlefsm 264 1.737 458.564 0.27 elaps: DHSCF 1653 26.792 44287.331 26.05 elaps: DHSCF1 1 0.319 0.319 0.00 elaps: DHSCF2 132 13.322 1758.570 1.03 elaps: REORD 16798 0.005 92.283 0.05 elaps: POISON 1785 0.362 645.703 0.38 elaps: DHSCF3 1653 24.189 39984.403 23.51 elaps: rhoofd 1653 12.004 19842.147 11.67 elaps: cellXC 1653 2.044 3378.936 1.99 elaps: vmat 1652 9.611 15877.918 9.34 elaps: MolMec 264 0.000 0.003 0.00 elaps: diagon 1520 81.537 123936.957 72.89 elaps: c-eigval 7600 4.224 32099.063 18.88 elaps: c-buildHS 7600 0.038 288.868 0.17 elaps: cdiag 15210 4.962 75479.280 44.39 elaps: cdiag1 15210 0.157 2394.191 1.41 elaps: cdiag2 15210 0.552 8401.209 4.94 elaps: cdiag3 15210 4.187 63677.211 37.45 elaps: cdiag4 15210 0.066 1001.096 0.59 elaps: c-eigvec 7605 5.777 43935.312 25.84 elaps: c-buildD 7600 6.305 47915.547 28.18 elaps: DHSCF4 132 19.007 2508.903 1.48 elaps: dfscf 132 17.749 2342.863 1.38 elaps: overfsm 132 0.263 34.669 0.02 elaps: pdos 1 433.881 433.881 0.26 elaps: optical 1 0.001 0.001 0.00 >> End of run: 3-SEP-2016 17:48:51