Siesta Version: siesta-3.2-pl-5 Architecture : intel11-bullxmpi Compiler flags: mpif90 -w -O1 -mp PARALLEL version * Running on 12 nodes in parallel >> Start of run: 7-MAY-2017 22:29:38 *********************** * WELCOME TO SIESTA * *********************** reinit: Reading from standard input ************************** Dump of input data file **************************** # Created by GDIS version 0.90.0 # SystemLabel pos-6 NumberOfAtoms 133 NumberOfSpecies 4 %block ChemicalSpeciesLabel 1 8 O 2 30 Zn 3 1 H 4 13 Al %endblock ChemicalSpeciesLabel LatticeConstant 1.0 Ang %block LatticeParameters 9.750300 11.258600 48.291120 90.000000 90.000000 90.000000 %endblock LatticeParameters AtomicCoordinatesFormat Fractional %block AtomicCoordinatesAndAtomicSpecies 0.484347870 0.420827190 0.371354550 1 0.484383720 0.920825120 0.371357510 1 0.984388110 0.170466560 0.371878630 1 0.984374070 0.670464000 0.371891440 1 0.650996300 0.170474030 0.371996510 1 0.651009300 0.670467890 0.372016240 1 0.817624690 0.420821080 0.371390090 1 0.817630190 0.920799570 0.371397880 1 0.151038070 0.420787290 0.371404480 1 0.151020490 0.920787210 0.371410890 1 0.317755340 0.170471910 0.371980580 1 0.317760630 0.670465890 0.371957010 1 0.651010810 0.337105730 0.363688010 2 0.651010890 0.837093140 0.363677630 2 0.984339690 0.337189660 0.363697370 2 0.984340450 0.837178220 0.363702790 2 0.317688200 0.337110150 0.363685080 2 0.317691140 0.837121050 0.363689870 2 0.484414070 0.087844740 0.363569960 2 0.484427230 0.587854160 0.363568400 2 0.151107820 0.087777150 0.363574950 2 0.151076120 0.587782500 0.363573390 2 0.817649390 0.087773900 0.363579030 2 0.817651060 0.587789750 0.363569890 2 0.651064600 0.328988320 0.321142780 1 0.651061910 0.828938770 0.321136280 1 0.984389440 0.329244850 0.321208740 1 0.984402140 0.829197580 0.321205120 1 0.317737970 0.329013510 0.321149030 1 0.317748160 0.829032560 0.321158990 1 0.484398200 0.081157350 0.320784720 1 0.484435280 0.581162710 0.320781830 1 0.151249450 0.081048050 0.320844790 1 0.151178130 0.581060010 0.320843390 1 0.817499310 0.081032680 0.320842290 1 0.817523760 0.581085420 0.320820690 1 0.817677760 0.412872610 0.309129010 2 0.817686060 0.912845320 0.309131480 2 0.151082900 0.412857410 0.309116460 2 0.151076460 0.912850980 0.309120430 2 0.484403720 0.412877400 0.309145840 2 0.484408840 0.912875790 0.309146230 2 0.651038190 0.163024750 0.307670170 2 0.651034540 0.663026870 0.307655130 2 0.317756630 0.163042270 0.307672220 2 0.317752940 0.663030960 0.307690130 2 0.984368870 0.163010760 0.307892070 2 0.984379730 0.663005270 0.307820720 2 0.817704490 0.419798980 0.267388110 1 0.817700470 0.919819950 0.267392690 1 0.151032620 0.419814110 0.267384340 1 0.151019200 0.919798040 0.267385460 1 0.484346810 0.419778650 0.267395050 1 0.484354290 0.919784560 0.267395620 1 0.651061060 0.171190900 0.265980390 1 0.651038450 0.671164670 0.265960330 1 0.984400000 0.171272690 0.266201720 1 0.984390240 0.671284660 0.266164870 1 0.317705920 0.171188890 0.266001450 1 0.317700290 0.671201330 0.266035910 1 0.817856040 0.085850280 0.253184650 2 0.817826260 0.585845360 0.253175970 2 0.484361290 0.085729780 0.253171190 2 0.484338140 0.585735500 0.253171180 2 0.150896310 0.085876630 0.253185980 2 0.150934560 0.585870680 0.253182500 2 0.317702910 0.339052480 0.252875770 2 0.317700800 0.839047060 0.252880410 2 0.984346790 0.338998440 0.252886980 2 0.984343940 0.838983090 0.252889240 2 0.651021270 0.339071820 0.252874490 2 0.651025200 0.839030620 0.252876860 2 0.817736220 0.082919340 0.211979440 1 0.817746190 0.582912810 0.211967330 1 0.484355190 0.082897260 0.211953590 1 0.484330330 0.582905170 0.211951400 1 0.150993150 0.082922070 0.211981310 1 0.151001620 0.582935200 0.211982280 1 0.317685530 0.342555400 0.211081090 1 0.317694600 0.842560000 0.211086500 1 0.984368700 0.342526980 0.211101210 1 0.984365410 0.842535340 0.211097540 1 0.651025840 0.342572510 0.211077180 1 0.651029160 0.842594290 0.211071910 1 0.984368050 0.171605260 0.200473720 2 0.984369240 0.671609230 0.200471000 2 0.317702460 0.171598400 0.200480440 2 0.317702660 0.671607720 0.200478320 2 0.651045760 0.171603040 0.200486090 2 0.651043720 0.671603070 0.200487180 2 0.151025670 0.420949070 0.194802460 2 0.151031920 0.920950830 0.194808590 2 0.817709080 0.420943060 0.194806010 2 0.817709820 0.920957510 0.194805390 2 0.484373660 0.420946670 0.194803580 2 0.484368780 0.920946690 0.194799810 2 0.317691870 0.172583730 0.159722930 1 0.317681350 0.672585460 0.159722260 1 0.984380370 0.172577570 0.159718860 1 0.984376190 0.672582870 0.159717480 1 0.651049470 0.172587790 0.159726140 1 0.651043470 0.672588260 0.159726890 1 0.817700710 0.425537840 0.152232460 1 0.817702910 0.925541680 0.152233210 1 0.484379790 0.425539580 0.152229710 1 0.484376060 0.925541260 0.152229450 1 0.151035180 0.425526430 0.152234130 1 0.151036200 0.925527380 0.152233220 1 0.484376730 0.097741370 0.144925590 2 0.484373220 0.597735110 0.144926460 2 0.151045420 0.097725340 0.144921350 2 0.151040600 0.597722040 0.144920150 2 0.817705750 0.097730970 0.144923680 2 0.817700720 0.597732570 0.144923380 2 0.984370460 0.327804350 0.138931430 2 0.984376800 0.827808360 0.138930040 2 0.651043120 0.327806360 0.138932940 2 0.651045490 0.827809120 0.138934280 2 0.317709750 0.327812420 0.138932900 2 0.317710140 0.827810050 0.138932180 2 0.484377270 0.238240990 0.116194950 1 0.484376580 0.738243180 0.116197030 1 0.817703940 0.238237320 0.116191640 1 0.817698150 0.738239890 0.116190920 1 0.151040930 0.238238060 0.116191850 1 0.151038980 0.738235220 0.116191080 1 0.484379790 0.226575530 0.096195470 3 0.484369990 0.726583530 0.096198500 3 0.817693900 0.226600750 0.096193520 3 0.817686930 0.726605000 0.096192650 3 0.151038190 0.226592390 0.096187990 3 0.151036580 0.726586920 0.096186970 3 0.315986666 0.579131750 0.409753732 4 %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 %block PAO.Basis # Define Basis set O 2 # Species label, number of l-shells n=2 0 2 # n, l, Nzeta 3.653 2.243 1.000 1.000 n=2 1 2 P 1 # n, l, Nzeta, Polarization, NzetaPol 4.574 2.215 1.000 1.000 Zn 2 # Species label, number of l-shells n=4 0 2 P 1 # n, l, Nzeta, Polarization, NzetaPol 6.847 5.072 1.000 1.000 n=3 2 2 # n, l, Nzeta 3.665 1.547 1.000 1.000 Al 2 n=3 0 2 5.81289 3.04130 1.00000 1.00000 n=3 1 2 P 1 6.44483 5.01313 1.00000 1.00000 %endblock PAO.Basis MeshCutoff 250.0 Ry MaxSCFIterations 300 DM.Tolerance 5.d-4 DM.NumberPulay 10 DM.MixingWeight 0.01 Diag.DivideAndConquer .false. SolutionMethod diagon XC.authors PBE # Echange-correlation XC.functional GGA ################################################### # Simulation Type MD.TypeOfRun CG MD.NumCGsteps 1000 MD.MaxCGDispl 0.1 Ang MD.MaxForceTol 0.04 eV/Ang MD.MaxStressTol 0.001000 GPa MD.VariableCell .false. %block GeometryConstraints position from 49 to 132 %endblock GeometryConstraints SlabDipoleCorrection .true. ######################################### # PRINT OUTPUT DATA ######################################### LongOutput .true. WriteKpoints .true. WriteCoorXmol .true. WriteCoorStep .true. WriteCoorCerius .true. DM.UseSaveDM .true. WriteDenchar .true. COOP.Write .true. ######################################### # PRINT PROPERTIES ######################################### SaveRho .true. SaveDeltaRho .true. SaveTotalPotential .true. SaveElectrostaticPotential .true. SaveIonicCharge .true. SaveTotalCharge .true. ######################################### # PRINT CHARGES ######################################### WriteMullikenPop = 1 WriteHirshfeldPop .true. WriteVoronoiPop .true. Save-Bader-Charge .true. ######################################### # PDOS data ######################################### %block ProjectedDensityOfStates -15.00 10.00 0.1 500 eV %endblock ProjectedDensityOfStates ************************** End of input data file ***************************** reinit: ----------------------------------------------------------------------- reinit: System Name: reinit: ----------------------------------------------------------------------- reinit: System Label: pos-6 reinit: ----------------------------------------------------------------------- initatom: Reading input for the pseudopotentials and atomic orbitals ---------- Species number: 1 Label: O Atomic number: 8 Species number: 2 Label: Zn Atomic number: 30 Species number: 3 Label: H Atomic number: 1 Species number: 4 Label: Al Atomic number: 13 Ground state valence configuration: 2s02 2p04 Reading pseudopotential information in formatted form from O.psf Valence configuration for pseudopotential generation: 2s( 2.00) rc: 1.14 2p( 4.00) rc: 1.14 3d( 0.00) rc: 1.14 4f( 0.00) rc: 1.14 Ground state valence configuration: 4s02 3d10 Reading pseudopotential information in formatted form from Zn.psf Valence configuration for pseudopotential generation: 4s( 2.00) rc: 2.14 4p( 0.00) rc: 2.14 3d(10.00) rc: 2.14 4f( 0.00) rc: 2.14 Ground state valence configuration: 1s01 Reading pseudopotential information in formatted form from H.psf Valence configuration for pseudopotential generation: 1s( 1.00) rc: 1.25 2p( 0.00) rc: 1.25 3d( 0.00) rc: 1.25 4f( 0.00) rc: 1.25 Ground state valence configuration: 3s02 3p01 Reading pseudopotential information in formatted form from Al.psf Pseudopotential generated from a relativistic atomic calculation There are spin-orbit pseudopotentials available Spin-orbit interaction is not included in this calculation Valence configuration for pseudopotential generation: 3s( 2.00) rc: 2.28 3p( 1.00) rc: 2.28 3d( 0.00) rc: 2.28 4f( 0.00) rc: 2.28 For O, standard SIESTA heuristics set lmxkb to 3 (one more than the basis l, including polarization orbitals). Use PS.lmax or PS.KBprojectors blocks to override. For Zn, standard SIESTA heuristics set lmxkb to 3 (one more than the basis l, including polarization orbitals). Use PS.lmax or PS.KBprojectors blocks to override. Warning: Empty PAO shell. l = 1 Will have a KB projector anyway... For H, standard SIESTA heuristics set lmxkb to 2 (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. =============================================================================== O Z= 8 Mass= 16.000 Charge= 0.17977+309 Lmxo=1 Lmxkb= 3 BasisType=split Semic=F L=0 Nsemic=0 Cnfigmx=2 n=1 nzeta=2 polorb=0 splnorm: 0.15000 vcte: 0.0000 rinn: 0.0000 rcs: 3.6530 2.2430 lambdas: 1.0000 1.0000 L=1 Nsemic=0 Cnfigmx=2 n=1 nzeta=2 polorb=1 splnorm: 0.15000 vcte: 0.0000 rinn: 0.0000 rcs: 4.5740 2.2150 lambdas: 1.0000 1.0000 ------------------------------------------------------------------------------- L=0 Nkbl=1 erefs: 0.17977+309 L=1 Nkbl=1 erefs: 0.17977+309 L=2 Nkbl=1 erefs: 0.17977+309 L=3 Nkbl=1 erefs: 0.17977+309 =============================================================================== atom: Called for O (Z = 8) read_vps: Pseudopotential generation method: read_vps: ATM3 Troullier-Martins Total valence charge: 6.00000 xc_check: Exchange-correlation functional: xc_check: GGA Perdew, Burke & Ernzerhof 1996 V l=0 = -2*Zval/r beyond r= 1.1564 V l=1 = -2*Zval/r beyond r= 1.1564 V l=2 = -2*Zval/r beyond r= 1.1564 V l=3 = -2*Zval/r beyond r= 1.1564 All V_l potentials equal beyond r= 1.1278 This should be close to max(r_c) in ps generation All pots = -2*Zval/r beyond r= 1.1564 VLOCAL1: 99.0% of the norm of Vloc inside 34.126 Ry VLOCAL1: 99.9% of the norm of Vloc inside 77.774 Ry atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 1.37759 atom: Maximum radius for r*vlocal+2*Zval: 1.18566 GHOST: No ghost state for L = 0 GHOST: No ghost state for L = 1 GHOST: No ghost state for L = 2 GHOST: No ghost state for L = 3 KBgen: Kleinman-Bylander projectors: l= 0 rc= 1.343567 el= -1.757700 Ekb= 9.104731 kbcos= 0.329213 l= 1 rc= 1.343567 el= -0.664258 Ekb= -7.968978 kbcos= -0.392603 l= 2 rc= 1.541657 el= 0.002031 Ekb= -1.948684 kbcos= -0.003496 l= 3 rc= 1.641105 el= 0.003153 Ekb= -0.751098 kbcos= -0.000354 KBgen: Total number of Kleinman-Bylander projectors: 16 atom: ------------------------------------------------------------------------- atom: SANKEY-TYPE ORBITALS: atom: Selected multiple-zeta basis: split SPLIT: Orbitals with angular momentum L= 0 SPLIT: Basis orbitals for state 2s izeta = 1 lambda = 1.000000 rc = 3.652725 energy = -1.750303 kinetic = 1.589425 potential(screened) = -3.339728 potential(ionic) = -11.268746 izeta = 2 rmatch = 2.271458 splitnorm = 0.234409 energy = -1.302127 kinetic = 2.819214 potential(screened) = -4.121341 potential(ionic) = -12.815617 SPLIT: Orbitals with angular momentum L= 1 SPLIT: Basis orbitals for state 2p izeta = 1 lambda = 1.000000 rc = 4.574469 energy = -0.657900 kinetic = 4.835051 potential(screened) = -5.492951 potential(ionic) = -13.175958 izeta = 2 rmatch = 2.215368 splitnorm = 0.252799 energy = -0.122017 kinetic = 8.596159 potential(screened) = -8.718177 potential(ionic) = -17.641848 POLgen: Perturbative polarization orbital with L= 2 POLgen: Polarization orbital for state 2p izeta = 1 rc = 4.574469 energy = 2.147042 kinetic = 4.241155 potential(screened) = -2.094113 potential(ionic) = -8.132864 atom: Total number of Sankey-type orbitals: 13 atm_pop: Valence configuration (for local Pseudopot. screening): 2s( 2.00) 2p( 4.00) Vna: chval, zval: 6.00000 6.00000 Vna: Cut-off radius for the neutral-atom potential: 4.574469 atom: _________________________________________________________________________ =============================================================================== Zn Z= 30 Mass= 65.390 Charge= 0.17977+309 Lmxo=2 Lmxkb= 3 BasisType=split Semic=F L=0 Nsemic=0 Cnfigmx=4 n=1 nzeta=2 polorb=1 splnorm: 0.15000 vcte: 0.0000 rinn: 0.0000 rcs: 6.8470 5.0720 lambdas: 1.0000 1.0000 L=1 Nsemic=0 Cnfigmx=4 L=2 Nsemic=0 Cnfigmx=3 n=1 nzeta=2 polorb=0 splnorm: 0.15000 vcte: 0.0000 rinn: 0.0000 rcs: 3.6650 1.5470 lambdas: 1.0000 1.0000 ------------------------------------------------------------------------------- L=0 Nkbl=1 erefs: 0.17977+309 L=1 Nkbl=1 erefs: 0.17977+309 L=2 Nkbl=1 erefs: 0.17977+309 L=3 Nkbl=1 erefs: 0.17977+309 =============================================================================== atom: Called for Zn (Z = 30) read_vps: Pseudopotential generation method: read_vps: ATM3 Troullier-Martins Total valence charge: 12.00000 xc_check: Exchange-correlation functional: xc_check: GGA Perdew, Burke & Ernzerhof 1996 V l=0 = -2*Zval/r beyond r= 3.0764 V l=1 = -2*Zval/r beyond r= 3.0764 V l=2 = -2*Zval/r beyond r= 3.0764 V l=3 = -2*Zval/r beyond r= 3.0764 All V_l potentials equal beyond r= 2.1144 This should be close to max(r_c) in ps generation All pots = -2*Zval/r beyond r= 3.0764 Using large-core scheme for Vlocal atom: Estimated core radius 3.07645 atom: Including non-local core corrections could be a good idea atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 3.35777 atom: Maximum radius for r*vlocal+2*Zval: 3.11515 GHOST: No ghost state for L = 0 GHOST: No ghost state for L = 1 GHOST: No ghost state for L = 2 GHOST: No ghost state for L = 3 KBgen: Kleinman-Bylander projectors: l= 0 rc= 2.195182 el= -0.428170 Ekb= 3.641528 kbcos= 0.209834 l= 1 rc= 2.195182 el= -0.085221 Ekb= 1.185033 kbcos= 0.193783 l= 2 rc= 2.167912 el= -0.776629 Ekb=-16.402020 kbcos= -0.773612 l= 3 rc= 2.195182 el= 0.003130 Ekb= -1.611899 kbcos= -0.007520 KBgen: Total number of Kleinman-Bylander projectors: 16 atom: ------------------------------------------------------------------------- atom: SANKEY-TYPE ORBITALS: atom: Selected multiple-zeta basis: split SPLIT: Orbitals with angular momentum L= 0 SPLIT: Basis orbitals for state 4s izeta = 1 lambda = 1.000000 rc = 6.846865 energy = -0.421513 kinetic = 0.364327 potential(screened) = -0.785840 potential(ionic) = -10.198130 izeta = 2 rmatch = 5.072261 splitnorm = 0.250691 energy = -0.300715 kinetic = 0.698757 potential(screened) = -0.999473 potential(ionic) = -11.519293 SPLIT: Orbitals with angular momentum L= 2 SPLIT: Basis orbitals for state 3d izeta = 1 lambda = 1.000000 rc = 3.664824 energy = -0.769709 kinetic = 11.344692 potential(screened) = -12.114401 potential(ionic) = -29.325261 izeta = 2 rmatch = 1.566353 splitnorm = 0.239282 energy = 0.782278 kinetic = 17.889091 potential(screened) = -17.106813 potential(ionic) = -35.977884 POLgen: Perturbative polarization orbital with L= 1 POLgen: Polarization orbital for state 4s izeta = 1 rc = 6.846865 energy = -0.028511 kinetic = 0.688555 potential(screened) = -0.717066 potential(ionic) = -9.212158 atom: Total number of Sankey-type orbitals: 15 atm_pop: Valence configuration (for local Pseudopot. screening): 4s( 2.00) 4p( 0.00) 3d(10.00) Vna: chval, zval: 12.00000 12.00000 Vna: Cut-off radius for the neutral-atom potential: 6.846865 atom: _________________________________________________________________________ =============================================================================== H Z= 1 Mass= 1.0100 Charge= 0.17977+309 Lmxo=0 Lmxkb= 2 BasisType=split Semic=F L=0 Nsemic=0 Cnfigmx=1 n=1 nzeta=2 polorb=1 splnorm: 0.15000 vcte: 0.0000 rinn: 0.0000 rcs: 0.0000 0.0000 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 =============================================================================== atom: Called for H (Z = 1) read_vps: Pseudopotential generation method: read_vps: ATM3 Troullier-Martins Total valence charge: 1.00000 xc_check: Exchange-correlation functional: xc_check: GGA Perdew, Burke & Ernzerhof 1996 V l=0 = -2*Zval/r beyond r= 1.2343 V l=1 = -2*Zval/r beyond r= 1.2189 V l=2 = -2*Zval/r beyond r= 1.2189 All V_l potentials equal beyond r= 1.2343 This should be close to max(r_c) in ps generation All pots = -2*Zval/r beyond r= 1.2343 VLOCAL1: 99.0% of the norm of Vloc inside 28.493 Ry VLOCAL1: 99.9% of the norm of Vloc inside 64.935 Ry atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 1.45251 atom: Maximum radius for r*vlocal+2*Zval: 1.21892 GHOST: No ghost state for L = 0 GHOST: No ghost state for L = 1 GHOST: No ghost state for L = 2 KBgen: Kleinman-Bylander projectors: l= 0 rc= 1.364359 el= -0.477200 Ekb= -2.021939 kbcos= -0.344793 l= 1 rc= 1.434438 el= 0.001076 Ekb= -0.443447 kbcos= -0.022843 l= 2 rc= 1.470814 el= 0.002010 Ekb= -0.140544 kbcos= -0.002863 KBgen: Total number of Kleinman-Bylander projectors: 9 atom: ------------------------------------------------------------------------- atom: SANKEY-TYPE ORBITALS: atom: Selected multiple-zeta basis: split SPLIT: Orbitals with angular momentum L= 0 SPLIT: Basis orbitals for state 1s SPLIT: PAO cut-off radius determined from an SPLIT: energy shift= 0.020000 Ry izeta = 1 lambda = 1.000000 rc = 4.708991 energy = -0.457754 kinetic = 0.981121 potential(screened) = -1.438875 potential(ionic) = -1.967271 izeta = 2 rmatch = 3.759707 splitnorm = 0.150000 energy = -0.338992 kinetic = 1.585719 potential(screened) = -1.924710 potential(ionic) = -2.475126 POLgen: Perturbative polarization orbital with L= 1 POLgen: Polarization orbital for state 1s izeta = 1 rc = 4.708991 energy = 0.764908 kinetic = 1.475831 potential(screened) = -0.710923 potential(ionic) = -1.203369 atom: Total number of Sankey-type orbitals: 5 atm_pop: Valence configuration (for local Pseudopot. screening): 1s( 1.00) Vna: chval, zval: 1.00000 1.00000 Vna: Cut-off radius for the neutral-atom potential: 4.708991 atom: _________________________________________________________________________ =============================================================================== Al Z= 13 Mass= 26.980 Charge= 0.17977+309 Lmxo=1 Lmxkb= 3 BasisType=split Semic=F L=0 Nsemic=0 Cnfigmx=3 n=1 nzeta=2 polorb=0 splnorm: 0.15000 vcte: 0.0000 rinn: 0.0000 rcs: 5.8129 3.0413 lambdas: 1.0000 1.0000 L=1 Nsemic=0 Cnfigmx=3 n=1 nzeta=2 polorb=1 splnorm: 0.15000 vcte: 0.0000 rinn: 0.0000 rcs: 6.4448 5.0131 lambdas: 1.0000 1.0000 ------------------------------------------------------------------------------- L=0 Nkbl=1 erefs: 0.17977+309 L=1 Nkbl=1 erefs: 0.17977+309 L=2 Nkbl=1 erefs: 0.17977+309 L=3 Nkbl=1 erefs: 0.17977+309 =============================================================================== atom: Called for Al (Z = 13) read_vps: Pseudopotential generation method: read_vps: ATM 3.2.2 Troullier-Martins Total valence charge: 3.00000 read_vps: Pseudopotential includes a core correction: read_vps: Pseudo-core for xc-correction xc_check: Exchange-correlation functional: xc_check: GGA Perdew, Burke & Ernzerhof 1996 V l=0 = -2*Zval/r beyond r= 2.4534 V l=1 = -2*Zval/r beyond r= 2.4229 V l=2 = -2*Zval/r beyond r= 2.4229 V l=3 = -2*Zval/r beyond r= 2.4229 All V_l potentials equal beyond r= 2.2478 This should be close to max(r_c) in ps generation All pots = -2*Zval/r beyond r= 2.4534 VLOCAL1: 99.0% of the norm of Vloc inside 8.591 Ry VLOCAL1: 99.9% of the norm of Vloc inside 19.579 Ry atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 2.67776 atom: Maximum radius for r*vlocal+2*Zval: 2.30474 GHOST: No ghost state for L = 0 GHOST: No ghost state for L = 1 GHOST: No ghost state for L = 2 GHOST: No ghost state for L = 3 KBgen: Kleinman-Bylander projectors: l= 0 rc= 2.677757 el= -0.569464 Ekb= 3.981824 kbcos= 0.292046 l= 1 rc= 2.745549 el= -0.199425 Ekb= 1.608990 kbcos= 0.255417 l= 2 rc= 2.886326 el= 0.001961 Ekb= -1.154048 kbcos= -0.055097 l= 3 rc= 3.111140 el= 0.003052 Ekb= -0.339449 kbcos= -0.007888 KBgen: Total number of Kleinman-Bylander projectors: 16 atom: ------------------------------------------------------------------------- atom: SANKEY-TYPE ORBITALS: atom: Selected multiple-zeta basis: split SPLIT: Orbitals with angular momentum L= 0 SPLIT: Basis orbitals for state 3s izeta = 1 lambda = 1.000000 rc = 5.812541 energy = -0.554173 kinetic = 0.409002 potential(screened) = -0.963175 potential(ionic) = -2.405428 izeta = 2 rmatch = 3.034321 splitnorm = 0.891294 energy = 3.817364 kinetic = 4.676562 potential(screened) = -0.859199 potential(ionic) = -2.231100 SPLIT: Orbitals with angular momentum L= 1 SPLIT: Basis orbitals for state 3p izeta = 1 lambda = 1.000000 rc = 6.423871 energy = -0.162864 kinetic = 0.675764 potential(screened) = -0.838628 potential(ionic) = -2.200402 izeta = 2 rmatch = 5.002874 splitnorm = 0.266355 energy = -0.011336 kinetic = 1.103145 potential(screened) = -1.114481 potential(ionic) = -2.589707 POLgen: Perturbative polarization orbital with L= 2 POLgen: Polarization orbital for state 3p izeta = 1 rc = 6.423871 energy = 0.396031 kinetic = 1.061177 potential(screened) = -0.665146 potential(ionic) = -1.955564 atom: Total number of Sankey-type orbitals: 13 atm_pop: Valence configuration (for local Pseudopot. screening): 3s( 2.00) 3p( 1.00) Vna: chval, zval: 3.00000 3.00000 Vna: Cut-off radius for the neutral-atom potential: 6.423871 comcore: Pseudo-core radius Rcore= 3.395648 atom: _________________________________________________________________________ prinput: Basis input ---------------------------------------------------------- PAO.BasisType split %block ChemicalSpeciesLabel 1 8 O # Species index, atomic number, species label 2 30 Zn # Species index, atomic number, species label 3 1 H # Species index, atomic number, species label 4 13 Al # Species index, atomic number, species label %endblock ChemicalSpeciesLabel %block PAO.Basis # Define Basis set O 2 # Species label, number of l-shells n=2 0 2 # n, l, Nzeta 3.653 2.271 1.000 1.000 n=2 1 2 P 1 # n, l, Nzeta, Polarization, NzetaPol 4.574 2.215 1.000 1.000 Zn 2 # Species label, number of l-shells n=4 0 2 P 1 # n, l, Nzeta, Polarization, NzetaPol 6.847 5.072 1.000 1.000 n=3 2 2 # n, l, Nzeta 3.665 1.566 1.000 1.000 H 1 # Species label, number of l-shells n=1 0 2 P 1 # n, l, Nzeta, Polarization, NzetaPol 4.709 3.760 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: 8.92431 8.95338 33.88871 1 1 siesta: 8.92497 19.59118 33.88898 1 2 siesta: 18.13775 3.62679 33.93654 1 3 siesta: 18.13749 14.26458 33.93771 1 4 siesta: 11.99487 3.62695 33.94730 1 5 siesta: 11.99511 14.26466 33.94910 1 6 siesta: 15.06507 8.95325 33.89196 1 7 siesta: 15.06517 19.59064 33.89267 1 8 siesta: 2.78294 8.95254 33.89327 1 9 siesta: 2.78261 19.59037 33.89385 1 10 siesta: 5.85477 3.62691 33.94584 1 11 siesta: 5.85487 14.26462 33.94369 1 12 siesta: 11.99514 7.17215 33.18909 2 13 siesta: 11.99514 17.80972 33.18814 2 14 siesta: 18.13686 7.17394 33.18994 2 15 siesta: 18.13687 17.81154 33.19044 2 16 siesta: 5.85353 7.17225 33.18882 2 17 siesta: 5.85359 17.81032 33.18926 2 18 siesta: 8.92552 1.86896 33.17831 2 19 siesta: 8.92577 12.50700 33.17817 2 20 siesta: 2.78422 1.86752 33.17877 2 21 siesta: 2.78364 12.50547 33.17863 2 22 siesta: 15.06552 1.86745 33.17914 2 23 siesta: 15.06555 12.50563 33.17831 2 24 siesta: 11.99613 6.99945 29.30654 1 25 siesta: 11.99608 17.63624 29.30594 1 26 siesta: 18.13777 7.00491 29.31255 1 27 siesta: 18.13801 17.64174 29.31222 1 28 siesta: 5.85445 6.99999 29.30711 1 29 siesta: 5.85464 17.63823 29.30801 1 30 siesta: 8.92523 1.72668 29.27386 1 31 siesta: 8.92592 12.36463 29.27360 1 32 siesta: 2.78683 1.72435 29.27934 1 33 siesta: 2.78552 12.36245 29.27921 1 34 siesta: 15.06276 1.72403 29.27911 1 35 siesta: 15.06321 12.36299 29.27714 1 36 siesta: 15.06604 8.78415 28.21019 2 37 siesta: 15.06620 19.42140 28.21042 2 38 siesta: 2.78376 8.78382 28.20905 2 39 siesta: 2.78364 19.42152 28.20941 2 40 siesta: 8.92533 8.78425 28.21173 2 41 siesta: 8.92543 19.42205 28.21177 2 42 siesta: 11.99564 3.46846 28.07707 2 43 siesta: 11.99557 14.10635 28.07569 2 44 siesta: 5.85479 3.46884 28.07725 2 45 siesta: 5.85473 14.10643 28.07889 2 46 siesta: 18.13739 3.46816 28.09732 2 47 siesta: 18.13759 14.10589 28.09080 2 48 siesta: 15.06654 8.93151 24.40104 1 49 siesta: 15.06646 19.56979 24.40146 1 50 siesta: 2.78284 8.93183 24.40070 1 51 siesta: 2.78259 19.56933 24.40080 1 52 siesta: 8.92429 8.93108 24.40168 1 53 siesta: 8.92442 19.56904 24.40173 1 54 siesta: 11.99606 3.64220 24.27258 1 55 siesta: 11.99565 14.27948 24.27075 1 56 siesta: 18.13797 3.64394 24.29278 1 57 siesta: 18.13779 14.28204 24.28941 1 58 siesta: 5.85386 3.64216 24.27450 1 59 siesta: 5.85376 14.28026 24.27765 1 60 siesta: 15.06933 1.82652 23.10488 2 61 siesta: 15.06878 12.46426 23.10409 2 62 siesta: 8.92455 1.82396 23.10365 2 63 siesta: 8.92413 12.46192 23.10365 2 64 siesta: 2.78033 1.82708 23.10500 2 65 siesta: 2.78103 12.46480 23.10468 2 66 siesta: 5.85380 7.21357 23.07669 2 67 siesta: 5.85377 17.85130 23.07711 2 68 siesta: 18.13699 7.21242 23.07771 2 69 siesta: 18.13693 17.84993 23.07792 2 70 siesta: 11.99533 7.21398 23.07657 2 71 siesta: 11.99540 17.85095 23.07679 2 72 siesta: 15.06712 1.76417 19.34461 1 73 siesta: 15.06730 12.40187 19.34351 1 74 siesta: 8.92444 1.76370 19.34225 1 75 siesta: 8.92398 12.40170 19.34205 1 76 siesta: 2.78211 1.76422 19.34478 1 77 siesta: 2.78227 12.40234 19.34487 1 78 siesta: 5.85348 7.28810 19.26263 1 79 siesta: 5.85365 17.92604 19.26313 1 80 siesta: 18.13739 7.28749 19.26447 1 81 siesta: 18.13733 17.92551 19.26413 1 82 siesta: 11.99541 7.28846 19.26228 1 83 siesta: 11.99548 17.92677 19.26180 1 84 siesta: 18.13738 3.65102 18.29464 2 85 siesta: 18.13740 14.28894 18.29439 2 86 siesta: 5.85380 3.65087 18.29525 2 87 siesta: 5.85380 14.28891 18.29506 2 88 siesta: 11.99578 3.65097 18.29576 2 89 siesta: 11.99574 14.28881 18.29586 2 90 siesta: 2.78271 8.95598 17.77709 2 91 siesta: 2.78282 19.59385 17.77765 2 92 siesta: 15.06662 8.95585 17.77742 2 93 siesta: 15.06663 19.59400 17.77736 2 94 siesta: 8.92478 8.95593 17.77720 2 95 siesta: 8.92469 19.59377 17.77685 2 96 siesta: 5.85360 3.67184 14.57584 1 97 siesta: 5.85341 14.30971 14.57578 1 98 siesta: 18.13761 3.67170 14.57547 1 99 siesta: 18.13753 14.30966 14.57534 1 100 siesta: 11.99585 3.67192 14.57613 1 101 siesta: 11.99574 14.30977 14.57620 1 102 siesta: 15.06647 9.05361 13.89228 1 103 siesta: 15.06651 19.69153 13.89235 1 104 siesta: 8.92489 9.05364 13.89203 1 105 siesta: 8.92482 19.69152 13.89201 1 106 siesta: 2.78288 9.05336 13.89243 1 107 siesta: 2.78290 19.69122 13.89235 1 108 siesta: 8.92484 2.07951 13.22548 2 109 siesta: 8.92477 12.71722 13.22556 2 110 siesta: 2.78307 2.07917 13.22509 2 111 siesta: 2.78298 12.71694 13.22498 2 112 siesta: 15.06656 2.07929 13.22530 2 113 siesta: 15.06647 12.71717 13.22528 2 114 siesta: 18.13742 6.97426 12.67847 2 115 siesta: 18.13754 17.61218 12.67834 2 116 siesta: 11.99573 6.97430 12.67861 2 117 siesta: 11.99578 17.61220 12.67873 2 118 siesta: 5.85393 6.97443 12.67860 2 119 siesta: 5.85394 17.61222 12.67854 2 120 siesta: 8.92485 5.06874 10.60361 1 121 siesta: 8.92483 15.70662 10.60380 1 122 siesta: 15.06653 5.06866 10.60330 1 123 siesta: 15.06642 15.70655 10.60324 1 124 siesta: 2.78299 5.06868 10.60332 1 125 siesta: 2.78295 15.70646 10.60325 1 126 siesta: 8.92489 4.82055 8.77851 3 127 siesta: 8.92471 15.45856 8.77879 3 128 siesta: 15.06634 4.82108 8.77833 3 129 siesta: 15.06621 15.45901 8.77826 3 130 siesta: 2.78294 4.82091 8.77783 3 131 siesta: 2.78291 15.45863 8.77774 3 132 siesta: 5.82218 12.32142 37.39291 4 133 siesta: System type = slab initatomlists: Number of atoms, orbitals, and projectors: 133 1801 2086 siesta: ******************** Simulation parameters **************************** siesta: siesta: The following are some of the parameters of the simulation. siesta: A complete list of the parameters used, including default values, siesta: can be found in file out.fdf siesta: redata: Non-Collinear-spin run = F redata: SpinPolarized (Up/Down) run = F redata: Number of spin components = 1 redata: Long output = T redata: Number of Atomic Species = 4 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: 1125.000000 Total ionic charge: 1125.000000 * ProcessorY, Blocksize: 3 24 Kpoints in: 6 . Kpoints trimmed: 5 siesta: k-point coordinates (Bohr**-1) and weights: siesta: 1 -0.113669 0.000000 0.000000 0.222222 siesta: 2 0.000000 0.000000 0.000000 0.111111 siesta: 3 -0.113669 0.098441 0.000000 0.222222 siesta: 4 0.000000 0.098441 0.000000 0.222222 siesta: 5 0.113669 0.098441 0.000000 0.222222 siesta: k-grid: Number of k-points = 5 siesta: k-grid: Cutoff (effective) = 14.625 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 2 1 superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 * Maximum dynamic memory allocated = 4 MB siesta: ============================== Begin CG move = 0 ============================== outcoor: Atomic coordinates (fractional): 0.48434787 0.42082719 0.37135455 1 1 O 0.48438372 0.92082512 0.37135751 1 2 O 0.98438811 0.17046656 0.37187863 1 3 O 0.98437407 0.67046400 0.37189144 1 4 O 0.65099630 0.17047403 0.37199651 1 5 O 0.65100930 0.67046789 0.37201624 1 6 O 0.81762469 0.42082108 0.37139009 1 7 O 0.81763019 0.92079957 0.37139788 1 8 O 0.15103807 0.42078729 0.37140448 1 9 O 0.15102049 0.92078721 0.37141089 1 10 O 0.31775534 0.17047191 0.37198058 1 11 O 0.31776063 0.67046589 0.37195701 1 12 O 0.65101081 0.33710573 0.36368801 2 13 Zn 0.65101089 0.83709314 0.36367763 2 14 Zn 0.98433969 0.33718966 0.36369737 2 15 Zn 0.98434045 0.83717822 0.36370279 2 16 Zn 0.31768820 0.33711015 0.36368508 2 17 Zn 0.31769114 0.83712105 0.36368987 2 18 Zn 0.48441407 0.08784474 0.36356996 2 19 Zn 0.48442723 0.58785416 0.36356840 2 20 Zn 0.15110782 0.08777715 0.36357495 2 21 Zn 0.15107612 0.58778250 0.36357339 2 22 Zn 0.81764939 0.08777390 0.36357903 2 23 Zn 0.81765106 0.58778975 0.36356989 2 24 Zn 0.65106460 0.32898832 0.32114278 1 25 O 0.65106191 0.82893877 0.32113628 1 26 O 0.98438944 0.32924485 0.32120874 1 27 O 0.98440214 0.82919758 0.32120512 1 28 O 0.31773797 0.32901351 0.32114903 1 29 O 0.31774816 0.82903256 0.32115899 1 30 O 0.48439820 0.08115735 0.32078472 1 31 O 0.48443528 0.58116271 0.32078183 1 32 O 0.15124945 0.08104805 0.32084479 1 33 O 0.15117813 0.58106001 0.32084339 1 34 O 0.81749931 0.08103268 0.32084229 1 35 O 0.81752376 0.58108542 0.32082069 1 36 O 0.81767776 0.41287261 0.30912901 2 37 Zn 0.81768606 0.91284532 0.30913148 2 38 Zn 0.15108290 0.41285741 0.30911646 2 39 Zn 0.15107646 0.91285098 0.30912043 2 40 Zn 0.48440372 0.41287740 0.30914584 2 41 Zn 0.48440884 0.91287579 0.30914623 2 42 Zn 0.65103819 0.16302475 0.30767017 2 43 Zn 0.65103454 0.66302687 0.30765513 2 44 Zn 0.31775663 0.16304227 0.30767222 2 45 Zn 0.31775294 0.66303096 0.30769013 2 46 Zn 0.98436887 0.16301076 0.30789207 2 47 Zn 0.98437973 0.66300527 0.30782072 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31598667 0.57913175 0.40975373 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 New_DM. Step: 1 Initializing Density Matrix... InitMesh: MESH = 96 x 108 x 480 = 4976640 InitMesh: Mesh cutoff (required, used) = 250.000 254.320 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 -0.0003 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e * Maximum dynamic memory allocated = 169 MB stepf: Fermi-Dirac step function siesta: Program's energy decomposition (eV): siesta: Ebs = -12420.408988 siesta: Eions = 140156.437305 siesta: Ena = 12217.015989 siesta: Ekin = 113531.066582 siesta: Enl = -83711.655995 siesta: DEna = -0.003034 siesta: DUscf = 0.000000 siesta: DUext = 0.000000 siesta: Exc = -19824.863014 siesta: eta*DQ = 0.000000 siesta: Emadel = 0.000000 siesta: Emeta = 0.000000 siesta: Emolmec = 0.000000 siesta: Ekinion = 0.000000 siesta: Eharris = -118071.483989 siesta: Etot = -117944.876777 siesta: FreeEng = -117944.876777 siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118071.4840 -117944.8768 -117944.8768 1.8891 -6.2481 timer: Routine,Calls,Time,% = IterSCF 1 726.256 93.81 elaps: Routine,Calls,Wall,% = IterSCF 1 61.195 94.11 Dipole moment in unit cell = 0.0000 0.0000 8.8472 D Electric field for dipole correction = 0.000000 0.000000 -0.002445 Ry/Bohr/e siesta: 2 -118520.8306 -117786.8816 -117786.9276 4.8102 2.3147 Dipole moment in unit cell = 0.0000 0.0000 1.2435 D Electric field for dipole correction = 0.000000 0.000000 -0.000344 Ry/Bohr/e siesta: 3 -117984.8303 -117952.7500 -117952.8299 1.1385 -4.0328 Dipole moment in unit cell = 0.0000 0.0000 0.6924 D Electric field for dipole correction = 0.000000 0.000000 -0.000191 Ry/Bohr/e siesta: 4 -118003.0956 -117943.0542 -117943.1584 0.8989 -3.1829 Dipole moment in unit cell = 0.0000 0.0000 0.3913 D Electric field for dipole correction = 0.000000 0.000000 -0.000108 Ry/Bohr/e siesta: 5 -118002.5971 -117942.6960 -117942.7679 0.8872 -3.2092 Dipole moment in unit cell = 0.0000 0.0000 -3.3768 D Electric field for dipole correction = 0.000000 0.000000 0.000933 Ry/Bohr/e siesta: 6 -117992.6104 -117942.2183 -117942.2974 0.8219 -3.6090 Dipole moment in unit cell = 0.0000 0.0000 -5.3875 D Electric field for dipole correction = 0.000000 0.000000 0.001489 Ry/Bohr/e siesta: 7 -117998.4693 -117937.1347 -117937.2440 0.7110 -3.4735 Dipole moment in unit cell = 0.0000 0.0000 -7.7575 D Electric field for dipole correction = 0.000000 0.000000 0.002144 Ry/Bohr/e siesta: 8 -117996.5815 -117936.2847 -117936.4173 1.0900 -3.7044 Dipole moment in unit cell = 0.0000 0.0000 -12.6628 D Electric field for dipole correction = 0.000000 0.000000 0.003500 Ry/Bohr/e siesta: 9 -117999.5012 -117934.1006 -117934.1772 1.2442 -3.8808 Dipole moment in unit cell = 0.0000 0.0000 -14.7873 D Electric field for dipole correction = 0.000000 0.000000 0.004087 Ry/Bohr/e siesta: 10 -118006.1303 -117931.1352 -117931.1649 1.5708 -3.9585 Dipole moment in unit cell = 0.0000 0.0000 -14.3860 D Electric field for dipole correction = 0.000000 0.000000 0.003976 Ry/Bohr/e siesta: 11 -118005.1726 -117931.6989 -117931.7234 1.2274 -4.4973 Dipole moment in unit cell = 0.0000 0.0000 -12.5335 D Electric field for dipole correction = 0.000000 0.000000 0.003464 Ry/Bohr/e siesta: 12 -118005.4346 -117929.7498 -117929.8024 1.0283 -5.5648 Dipole moment in unit cell = 0.0000 0.0000 -11.4381 D Electric field for dipole correction = 0.000000 0.000000 0.003162 Ry/Bohr/e siesta: 13 -118003.1100 -117929.5959 -117929.6156 0.9988 -5.7728 Dipole moment in unit cell = 0.0000 0.0000 -10.3447 D Electric field for dipole correction = 0.000000 0.000000 0.002859 Ry/Bohr/e siesta: 14 -117999.8018 -117930.9654 -117931.0072 0.9611 -5.8628 Dipole moment in unit cell = 0.0000 0.0000 -10.3412 D Electric field for dipole correction = 0.000000 0.000000 0.002858 Ry/Bohr/e siesta: 15 -117998.6736 -117931.8257 -117931.8802 0.9638 -5.9705 Dipole moment in unit cell = 0.0000 0.0000 -10.9531 D Electric field for dipole correction = 0.000000 0.000000 0.003027 Ry/Bohr/e siesta: 16 -117992.3368 -117936.1819 -117936.2356 0.9322 -6.0911 Dipole moment in unit cell = 0.0000 0.0000 -10.8168 D Electric field for dipole correction = 0.000000 0.000000 0.002990 Ry/Bohr/e siesta: 17 -117991.9263 -117936.3750 -117936.4585 0.9275 -6.1042 Dipole moment in unit cell = 0.0000 0.0000 -10.9961 D Electric field for dipole correction = 0.000000 0.000000 0.003039 Ry/Bohr/e siesta: 18 -117991.3239 -117936.4720 -117936.5590 0.9160 -6.0911 Dipole moment in unit cell = 0.0000 0.0000 -11.6084 D Electric field for dipole correction = 0.000000 0.000000 0.003209 Ry/Bohr/e siesta: 19 -117985.8275 -117938.5868 -117938.6815 1.6009 -5.6823 Dipole moment in unit cell = 0.0000 0.0000 -11.5214 D Electric field for dipole correction = 0.000000 0.000000 0.003185 Ry/Bohr/e siesta: 20 -117985.2697 -117938.7610 -117938.8015 1.5687 -5.6440 Dipole moment in unit cell = 0.0000 0.0000 -10.9176 D Electric field for dipole correction = 0.000000 0.000000 0.003018 Ry/Bohr/e siesta: 21 -117982.3067 -117940.0368 -117940.0800 0.6915 -5.5339 Dipole moment in unit cell = 0.0000 0.0000 -10.5964 D Electric field for dipole correction = 0.000000 0.000000 0.002929 Ry/Bohr/e siesta: 22 -117982.3319 -117939.9585 -117940.0303 0.6861 -5.5939 Dipole moment in unit cell = 0.0000 0.0000 -9.3869 D Electric field for dipole correction = 0.000000 0.000000 0.002595 Ry/Bohr/e siesta: 23 -117981.0386 -117940.6041 -117940.6892 0.6335 -5.6079 Dipole moment in unit cell = 0.0000 0.0000 -9.0500 D Electric field for dipole correction = 0.000000 0.000000 0.002501 Ry/Bohr/e siesta: 24 -117979.2297 -117941.4622 -117941.5511 0.5219 -5.4310 Dipole moment in unit cell = 0.0000 0.0000 -8.4900 D Electric field for dipole correction = 0.000000 0.000000 0.002347 Ry/Bohr/e siesta: 25 -117978.2058 -117942.1773 -117942.2606 0.4242 -5.3380 Dipole moment in unit cell = 0.0000 0.0000 -7.9647 D Electric field for dipole correction = 0.000000 0.000000 0.002201 Ry/Bohr/e siesta: 26 -117977.4718 -117943.0448 -117943.1301 0.4084 -5.2697 Dipole moment in unit cell = 0.0000 0.0000 -7.9454 D Electric field for dipole correction = 0.000000 0.000000 0.002196 Ry/Bohr/e siesta: 27 -117976.9984 -117944.0925 -117944.1811 0.3975 -5.2065 Dipole moment in unit cell = 0.0000 0.0000 -8.0868 D Electric field for dipole correction = 0.000000 0.000000 0.002235 Ry/Bohr/e siesta: 28 -117977.2212 -117944.1867 -117944.2679 0.4008 -5.2307 Dipole moment in unit cell = 0.0000 0.0000 -8.0342 D Electric field for dipole correction = 0.000000 0.000000 0.002221 Ry/Bohr/e siesta: 29 -117977.1225 -117944.3547 -117944.4343 0.3983 -5.2176 Dipole moment in unit cell = 0.0000 0.0000 -8.0093 D Electric field for dipole correction = 0.000000 0.000000 0.002214 Ry/Bohr/e siesta: 30 -117977.1291 -117944.5116 -117944.5912 0.3969 -5.2163 Dipole moment in unit cell = 0.0000 0.0000 -7.9111 D Electric field for dipole correction = 0.000000 0.000000 0.002187 Ry/Bohr/e siesta: 31 -117977.0711 -117944.6112 -117944.6904 0.3950 -5.2135 Dipole moment in unit cell = 0.0000 0.0000 -7.4394 D Electric field for dipole correction = 0.000000 0.000000 0.002056 Ry/Bohr/e siesta: 32 -117976.6900 -117945.2912 -117945.3724 0.5284 -5.1978 Dipole moment in unit cell = 0.0000 0.0000 -7.4427 D Electric field for dipole correction = 0.000000 0.000000 0.002057 Ry/Bohr/e siesta: 33 -117976.5751 -117945.5418 -117945.6579 0.7642 -5.1759 Dipole moment in unit cell = 0.0000 0.0000 -7.5042 D Electric field for dipole correction = 0.000000 0.000000 0.002074 Ry/Bohr/e siesta: 34 -117976.6634 -117945.3423 -117945.4557 0.4608 -5.1935 Dipole moment in unit cell = 0.0000 0.0000 -7.4842 D Electric field for dipole correction = 0.000000 0.000000 0.002069 Ry/Bohr/e siesta: 35 -117976.7575 -117945.1461 -117945.2621 0.3829 -5.2124 Dipole moment in unit cell = 0.0000 0.0000 -7.3523 D Electric field for dipole correction = 0.000000 0.000000 0.002032 Ry/Bohr/e siesta: 36 -117976.6921 -117945.2746 -117945.3866 0.4531 -5.2172 Dipole moment in unit cell = 0.0000 0.0000 -7.5316 D Electric field for dipole correction = 0.000000 0.000000 0.002082 Ry/Bohr/e siesta: 37 -117976.7792 -117945.1182 -117945.2383 0.3828 -5.2140 Dipole moment in unit cell = 0.0000 0.0000 -7.4293 D Electric field for dipole correction = 0.000000 0.000000 0.002053 Ry/Bohr/e siesta: 38 -117976.7333 -117945.4134 -117945.5202 0.3644 -5.2279 Dipole moment in unit cell = 0.0000 0.0000 -7.2721 D Electric field for dipole correction = 0.000000 0.000000 0.002010 Ry/Bohr/e siesta: 39 -117976.4796 -117946.9007 -117947.0025 0.6234 -5.1910 Dipole moment in unit cell = 0.0000 0.0000 -6.9026 D Electric field for dipole correction = 0.000000 0.000000 0.001908 Ry/Bohr/e siesta: 40 -117976.4587 -117950.1436 -117950.2537 0.7151 -5.1372 Dipole moment in unit cell = 0.0000 0.0000 -6.7536 D Electric field for dipole correction = 0.000000 0.000000 0.001867 Ry/Bohr/e siesta: 41 -117976.4075 -117952.1217 -117952.2187 0.6411 -5.1080 Dipole moment in unit cell = 0.0000 0.0000 -6.7514 D Electric field for dipole correction = 0.000000 0.000000 0.001866 Ry/Bohr/e siesta: 42 -117976.3254 -117955.5144 -117955.6119 0.5371 -5.0200 Dipole moment in unit cell = 0.0000 0.0000 -6.4657 D Electric field for dipole correction = 0.000000 0.000000 0.001787 Ry/Bohr/e siesta: 43 -117976.2527 -117956.7552 -117956.8502 0.5029 -5.0419 Dipole moment in unit cell = 0.0000 0.0000 -6.5808 D Electric field for dipole correction = 0.000000 0.000000 0.001819 Ry/Bohr/e siesta: 44 -117976.1488 -117958.4015 -117958.4970 0.4485 -5.0147 Dipole moment in unit cell = 0.0000 0.0000 -6.9170 D Electric field for dipole correction = 0.000000 0.000000 0.001912 Ry/Bohr/e siesta: 45 -117976.0886 -117959.5302 -117959.6255 0.3746 -5.0144 Dipole moment in unit cell = 0.0000 0.0000 -6.9813 D Electric field for dipole correction = 0.000000 0.000000 0.001930 Ry/Bohr/e siesta: 46 -117976.0031 -117962.8698 -117962.9661 0.2386 -5.0093 Dipole moment in unit cell = 0.0000 0.0000 -7.1070 D Electric field for dipole correction = 0.000000 0.000000 0.001964 Ry/Bohr/e siesta: 47 -117975.9733 -117964.2487 -117964.3468 0.1734 -4.9965 Dipole moment in unit cell = 0.0000 0.0000 -7.1999 D Electric field for dipole correction = 0.000000 0.000000 0.001990 Ry/Bohr/e siesta: 48 -117975.9445 -117964.9888 -117965.0878 0.1579 -5.0035 Dipole moment in unit cell = 0.0000 0.0000 -7.3943 D Electric field for dipole correction = 0.000000 0.000000 0.002044 Ry/Bohr/e siesta: 49 -117975.9559 -117967.6537 -117967.7514 0.1228 -5.0024 Dipole moment in unit cell = 0.0000 0.0000 -7.3561 D Electric field for dipole correction = 0.000000 0.000000 0.002033 Ry/Bohr/e siesta: 50 -117975.9498 -117967.2848 -117967.3837 0.1310 -5.0040 Dipole moment in unit cell = 0.0000 0.0000 -7.3652 D Electric field for dipole correction = 0.000000 0.000000 0.002036 Ry/Bohr/e siesta: 51 -117975.9495 -117967.4655 -117967.5636 0.1196 -5.0117 Dipole moment in unit cell = 0.0000 0.0000 -7.0873 D Electric field for dipole correction = 0.000000 0.000000 0.001959 Ry/Bohr/e siesta: 52 -117975.9240 -117968.3115 -117968.4103 0.0960 -5.0506 Dipole moment in unit cell = 0.0000 0.0000 -6.6858 D Electric field for dipole correction = 0.000000 0.000000 0.001848 Ry/Bohr/e siesta: 53 -117975.9302 -117971.0462 -117971.1456 0.0683 -5.0966 Dipole moment in unit cell = 0.0000 0.0000 -6.6583 D Electric field for dipole correction = 0.000000 0.000000 0.001840 Ry/Bohr/e siesta: 54 -117975.9187 -117971.5041 -117971.6049 0.0781 -5.0883 Dipole moment in unit cell = 0.0000 0.0000 -6.6993 D Electric field for dipole correction = 0.000000 0.000000 0.001852 Ry/Bohr/e siesta: 55 -117975.9064 -117971.9714 -117972.0710 0.0856 -5.0730 Dipole moment in unit cell = 0.0000 0.0000 -6.7027 D Electric field for dipole correction = 0.000000 0.000000 0.001853 Ry/Bohr/e siesta: 56 -117975.9018 -117973.7745 -117973.8734 0.0842 -5.0634 Dipole moment in unit cell = 0.0000 0.0000 -6.9066 D Electric field for dipole correction = 0.000000 0.000000 0.001909 Ry/Bohr/e siesta: 57 -117975.8859 -117974.9493 -117975.0487 0.0772 -5.0109 Dipole moment in unit cell = 0.0000 0.0000 -6.7691 D Electric field for dipole correction = 0.000000 0.000000 0.001871 Ry/Bohr/e siesta: 58 -117975.8846 -117974.9191 -117975.0171 0.0546 -5.0253 Dipole moment in unit cell = 0.0000 0.0000 -6.8726 D Electric field for dipole correction = 0.000000 0.000000 0.001900 Ry/Bohr/e siesta: 59 -117975.8808 -117974.5843 -117974.6822 0.0358 -5.0123 Dipole moment in unit cell = 0.0000 0.0000 -6.8944 D Electric field for dipole correction = 0.000000 0.000000 0.001906 Ry/Bohr/e siesta: 60 -117975.8804 -117974.8242 -117974.9218 0.0348 -5.0108 Dipole moment in unit cell = 0.0000 0.0000 -6.8984 D Electric field for dipole correction = 0.000000 0.000000 0.001907 Ry/Bohr/e siesta: 61 -117975.8794 -117974.8513 -117974.9487 0.0301 -5.0074 Dipole moment in unit cell = 0.0000 0.0000 -6.7053 D Electric field for dipole correction = 0.000000 0.000000 0.001853 Ry/Bohr/e siesta: 62 -117975.8776 -117975.4503 -117975.5475 0.0220 -4.9892 Dipole moment in unit cell = 0.0000 0.0000 -6.7178 D Electric field for dipole correction = 0.000000 0.000000 0.001857 Ry/Bohr/e siesta: 63 -117975.8781 -117975.3807 -117975.4751 0.0181 -4.9835 Dipole moment in unit cell = 0.0000 0.0000 -6.8916 D Electric field for dipole correction = 0.000000 0.000000 0.001905 Ry/Bohr/e siesta: 64 -117975.8761 -117975.6330 -117975.7273 0.0178 -4.9680 Dipole moment in unit cell = 0.0000 0.0000 -6.8543 D Electric field for dipole correction = 0.000000 0.000000 0.001895 Ry/Bohr/e siesta: 65 -117975.8755 -117976.2154 -117976.3106 0.0200 -4.9674 Dipole moment in unit cell = 0.0000 0.0000 -6.8850 D Electric field for dipole correction = 0.000000 0.000000 0.001903 Ry/Bohr/e siesta: 66 -117975.8754 -117976.2158 -117976.3108 0.0204 -4.9654 Dipole moment in unit cell = 0.0000 0.0000 -6.7632 D Electric field for dipole correction = 0.000000 0.000000 0.001869 Ry/Bohr/e siesta: 67 -117975.8760 -117976.4196 -117976.5149 0.0185 -4.9732 Dipole moment in unit cell = 0.0000 0.0000 -6.7255 D Electric field for dipole correction = 0.000000 0.000000 0.001859 Ry/Bohr/e siesta: 68 -117975.8764 -117976.2656 -117976.3602 0.0173 -4.9769 Dipole moment in unit cell = 0.0000 0.0000 -6.7174 D Electric field for dipole correction = 0.000000 0.000000 0.001857 Ry/Bohr/e siesta: 69 -117975.8759 -117976.1040 -117976.1983 0.0147 -4.9840 Dipole moment in unit cell = 0.0000 0.0000 -6.7077 D Electric field for dipole correction = 0.000000 0.000000 0.001854 Ry/Bohr/e siesta: 70 -117975.8755 -117976.0184 -117976.1126 0.0131 -4.9911 Dipole moment in unit cell = 0.0000 0.0000 -6.6982 D Electric field for dipole correction = 0.000000 0.000000 0.001851 Ry/Bohr/e siesta: 71 -117975.8754 -117975.9785 -117976.0729 0.0124 -4.9943 Dipole moment in unit cell = 0.0000 0.0000 -6.7146 D Electric field for dipole correction = 0.000000 0.000000 0.001856 Ry/Bohr/e siesta: 72 -117975.8744 -117975.8170 -117975.9114 0.0111 -5.0000 Dipole moment in unit cell = 0.0000 0.0000 -6.7150 D Electric field for dipole correction = 0.000000 0.000000 0.001856 Ry/Bohr/e siesta: 73 -117975.8743 -117975.7487 -117975.8435 0.0110 -5.0013 Dipole moment in unit cell = 0.0000 0.0000 -6.6983 D Electric field for dipole correction = 0.000000 0.000000 0.001851 Ry/Bohr/e siesta: 74 -117975.8743 -117975.7367 -117975.8316 0.0112 -5.0012 Dipole moment in unit cell = 0.0000 0.0000 -6.6867 D Electric field for dipole correction = 0.000000 0.000000 0.001848 Ry/Bohr/e siesta: 75 -117975.8747 -117975.7495 -117975.8443 0.0092 -5.0002 Dipole moment in unit cell = 0.0000 0.0000 -6.6931 D Electric field for dipole correction = 0.000000 0.000000 0.001850 Ry/Bohr/e siesta: 76 -117975.8747 -117975.7624 -117975.8572 0.0085 -4.9989 Dipole moment in unit cell = 0.0000 0.0000 -6.7162 D Electric field for dipole correction = 0.000000 0.000000 0.001856 Ry/Bohr/e siesta: 77 -117975.8743 -117975.8262 -117975.9209 0.0056 -4.9950 Dipole moment in unit cell = 0.0000 0.0000 -6.6805 D Electric field for dipole correction = 0.000000 0.000000 0.001846 Ry/Bohr/e siesta: 78 -117975.8749 -117975.9319 -117976.0267 0.0049 -4.9971 Dipole moment in unit cell = 0.0000 0.0000 -6.6714 D Electric field for dipole correction = 0.000000 0.000000 0.001844 Ry/Bohr/e siesta: 79 -117975.8751 -117976.0123 -117976.1069 0.0050 -4.9969 Dipole moment in unit cell = 0.0000 0.0000 -6.6969 D Electric field for dipole correction = 0.000000 0.000000 0.001851 Ry/Bohr/e siesta: 80 -117975.8747 -117976.0726 -117976.1672 0.0051 -4.9934 Dipole moment in unit cell = 0.0000 0.0000 -6.6965 D Electric field for dipole correction = 0.000000 0.000000 0.001851 Ry/Bohr/e siesta: 81 -117975.8747 -117976.0907 -117976.1854 0.0048 -4.9937 Dipole moment in unit cell = 0.0000 0.0000 -6.7313 D Electric field for dipole correction = 0.000000 0.000000 0.001861 Ry/Bohr/e siesta: 82 -117975.8736 -117976.0882 -117976.1829 0.0041 -4.9956 Dipole moment in unit cell = 0.0000 0.0000 -6.7348 D Electric field for dipole correction = 0.000000 0.000000 0.001861 Ry/Bohr/e siesta: 83 -117975.8734 -117976.0033 -117976.0984 0.0045 -4.9983 Dipole moment in unit cell = 0.0000 0.0000 -6.7400 D Electric field for dipole correction = 0.000000 0.000000 0.001863 Ry/Bohr/e siesta: 84 -117975.8733 -117975.9970 -117976.0921 0.0036 -4.9979 Dipole moment in unit cell = 0.0000 0.0000 -6.7622 D Electric field for dipole correction = 0.000000 0.000000 0.001869 Ry/Bohr/e siesta: 85 -117975.8727 -117975.8759 -117975.9709 0.0019 -5.0018 Dipole moment in unit cell = 0.0000 0.0000 -6.7624 D Electric field for dipole correction = 0.000000 0.000000 0.001869 Ry/Bohr/e siesta: 86 -117975.8727 -117975.8731 -117975.9684 0.0018 -5.0021 Dipole moment in unit cell = 0.0000 0.0000 -6.7586 D Electric field for dipole correction = 0.000000 0.000000 0.001868 Ry/Bohr/e siesta: 87 -117975.8727 -117975.8814 -117975.9766 0.0014 -5.0024 Dipole moment in unit cell = 0.0000 0.0000 -6.7594 D Electric field for dipole correction = 0.000000 0.000000 0.001868 Ry/Bohr/e siesta: 88 -117975.8726 -117975.8771 -117975.9724 0.0015 -5.0026 Dipole moment in unit cell = 0.0000 0.0000 -6.7620 D Electric field for dipole correction = 0.000000 0.000000 0.001869 Ry/Bohr/e siesta: 89 -117975.8725 -117975.8532 -117975.9485 0.0017 -5.0029 Dipole moment in unit cell = 0.0000 0.0000 -6.7618 D Electric field for dipole correction = 0.000000 0.000000 0.001869 Ry/Bohr/e siesta: 90 -117975.8726 -117975.8439 -117975.9392 0.0018 -5.0031 Dipole moment in unit cell = 0.0000 0.0000 -6.7573 D Electric field for dipole correction = 0.000000 0.000000 0.001868 Ry/Bohr/e siesta: 91 -117975.8726 -117975.8518 -117975.9471 0.0019 -5.0036 Dipole moment in unit cell = 0.0000 0.0000 -6.7561 D Electric field for dipole correction = 0.000000 0.000000 0.001867 Ry/Bohr/e siesta: 92 -117975.8727 -117975.8938 -117975.9891 0.0028 -5.0034 Dipole moment in unit cell = 0.0000 0.0000 -6.7577 D Electric field for dipole correction = 0.000000 0.000000 0.001868 Ry/Bohr/e siesta: 93 -117975.8727 -117975.8992 -117975.9945 0.0029 -5.0032 Dipole moment in unit cell = 0.0000 0.0000 -6.7539 D Electric field for dipole correction = 0.000000 0.000000 0.001867 Ry/Bohr/e siesta: 94 -117975.8726 -117975.9046 -117975.9999 0.0025 -5.0032 Dipole moment in unit cell = 0.0000 0.0000 -6.7542 D Electric field for dipole correction = 0.000000 0.000000 0.001867 Ry/Bohr/e siesta: 95 -117975.8726 -117975.9062 -117976.0014 0.0025 -5.0031 Dipole moment in unit cell = 0.0000 0.0000 -6.7522 D Electric field for dipole correction = 0.000000 0.000000 0.001866 Ry/Bohr/e siesta: 96 -117975.8728 -117975.9105 -117976.0057 0.0021 -5.0026 Dipole moment in unit cell = 0.0000 0.0000 -6.7506 D Electric field for dipole correction = 0.000000 0.000000 0.001866 Ry/Bohr/e siesta: 97 -117975.8728 -117975.9121 -117976.0074 0.0018 -5.0026 Dipole moment in unit cell = 0.0000 0.0000 -6.7500 D Electric field for dipole correction = 0.000000 0.000000 0.001866 Ry/Bohr/e siesta: 98 -117975.8727 -117975.9116 -117976.0068 0.0017 -5.0027 Dipole moment in unit cell = 0.0000 0.0000 -6.7505 D Electric field for dipole correction = 0.000000 0.000000 0.001866 Ry/Bohr/e siesta: 99 -117975.8728 -117975.9102 -117976.0054 0.0017 -5.0027 Dipole moment in unit cell = 0.0000 0.0000 -6.7510 D Electric field for dipole correction = 0.000000 0.000000 0.001866 Ry/Bohr/e siesta: 100 -117975.8728 -117975.9052 -117976.0005 0.0012 -5.0027 Dipole moment in unit cell = 0.0000 0.0000 -6.7504 D Electric field for dipole correction = 0.000000 0.000000 0.001866 Ry/Bohr/e siesta: 101 -117975.8728 -117975.9046 -117975.9998 0.0011 -5.0028 Dipole moment in unit cell = 0.0000 0.0000 -6.7506 D Electric field for dipole correction = 0.000000 0.000000 0.001866 Ry/Bohr/e siesta: 102 -117975.8728 -117975.8974 -117975.9926 0.0009 -5.0029 Dipole moment in unit cell = 0.0000 0.0000 -6.7525 D Electric field for dipole correction = 0.000000 0.000000 0.001866 Ry/Bohr/e siesta: 103 -117975.8727 -117975.8859 -117975.9811 0.0007 -5.0029 Dipole moment in unit cell = 0.0000 0.0000 -6.7535 D Electric field for dipole correction = 0.000000 0.000000 0.001867 Ry/Bohr/e siesta: 104 -117975.8728 -117975.8844 -117975.9796 0.0006 -5.0027 Dipole moment in unit cell = 0.0000 0.0000 -6.7529 D Electric field for dipole correction = 0.000000 0.000000 0.001867 Ry/Bohr/e siesta: 105 -117975.8727 -117975.8767 -117975.9719 0.0004 -5.0027 Dipole moment in unit cell = 0.0000 0.0000 -6.7531 D Electric field for dipole correction = 0.000000 0.000000 0.001867 Ry/Bohr/e siesta: E_KS(eV) = -117975.8766 siesta: E_KS - E_eggbox = -117975.8766 siesta: Atomic forces (eV/Ang): 1 -0.302547 0.278531 0.762653 2 -0.025967 -0.086716 0.337144 3 -0.007844 -0.000821 0.276464 4 0.146553 -0.030202 0.396956 5 0.014219 0.002477 0.263251 6 -0.136691 -0.025207 0.376015 7 0.004755 -0.030852 0.323056 8 0.002220 -0.000675 0.285765 9 0.310576 0.287354 0.782236 10 0.028234 -0.086464 0.343384 11 -0.003319 0.006618 0.283473 12 -0.014342 -0.695188 2.272366 13 0.172276 -0.062677 0.101457 14 0.061303 0.062146 0.085235 15 -0.176236 -0.063029 0.111978 16 -0.057192 0.067653 0.085469 17 0.005698 -0.376348 -0.119372 18 -0.000250 1.080578 -0.215999 19 -0.008139 -0.033908 0.074658 20 1.377898 -0.281065 -1.038375 21 0.007747 -0.029608 0.089057 22 -1.393149 -0.267030 -1.071455 23 -0.007204 0.012757 0.102122 24 -0.008829 0.057303 0.070847 25 -0.028291 0.013473 -0.061391 26 -0.002486 0.003391 -0.059249 27 0.027499 0.006599 -0.076622 28 -0.000476 -0.011361 -0.076126 29 -0.005180 0.017829 -0.070192 30 -0.005107 -0.127334 0.056189 31 0.002234 0.007091 -0.079041 32 -0.087946 0.068505 0.070468 33 -0.006253 0.009015 -0.090321 34 0.083183 0.071917 0.057392 35 0.006393 -0.009390 -0.083527 36 0.008504 0.014975 -0.092716 37 0.006299 -0.036333 0.021816 38 0.004595 -0.003597 0.018071 39 -0.007771 -0.028809 0.008926 40 0.001390 0.008133 0.030063 41 0.000349 -0.037941 -0.001955 42 -0.008633 0.000413 0.020046 43 -0.002251 -0.026749 0.014886 44 0.009581 -0.059392 0.024185 45 -0.006951 -0.019619 0.020952 46 -0.009947 -0.045616 -0.133872 47 0.003739 -0.012725 0.001818 48 -0.007421 -0.040707 0.025415 49 -0.001215 0.006953 -0.038621 50 -0.001948 -0.003275 -0.027629 51 -0.004686 0.003502 -0.044717 52 -0.004371 0.006443 -0.033294 53 0.006300 0.000526 -0.043567 54 0.007802 -0.000295 -0.033344 55 0.002379 0.003723 -0.029301 56 0.004562 0.015698 -0.024574 57 -0.008451 -0.001662 -0.067123 58 -0.007901 0.004088 -0.071132 59 -0.000511 0.003570 -0.039749 60 -0.000143 0.012977 -0.068779 61 -0.006177 -0.003520 0.066723 62 -0.004429 -0.016275 0.068898 63 0.003893 -0.011719 0.060528 64 -0.007776 -0.015252 0.072445 65 0.010939 -0.012028 0.068403 66 0.019452 -0.014224 0.081656 67 -0.001510 0.002741 -0.024629 68 -0.000660 -0.008743 -0.023816 69 0.008801 -0.005022 -0.017488 70 0.006016 -0.000557 -0.030785 71 -0.003558 0.004103 -0.027309 72 -0.002517 0.008243 -0.037790 73 0.000666 0.008414 -0.043810 74 -0.001075 0.010987 -0.044451 75 0.002698 0.010463 -0.042189 76 0.005394 0.011194 -0.041257 77 0.001065 0.009513 -0.047536 78 0.000558 0.008943 -0.050935 79 0.000461 -0.002232 -0.009434 80 0.000458 -0.001820 -0.007947 81 -0.000818 -0.003145 -0.012160 82 -0.001551 -0.001835 -0.006253 83 0.003072 -0.003901 -0.005702 84 0.002633 -0.004400 0.000955 85 0.001767 0.035152 0.094048 86 0.001250 0.033711 0.094183 87 -0.002384 0.040661 0.100217 88 -0.003851 0.033983 0.101457 89 -0.001501 0.033336 0.099796 90 -0.000373 0.033103 0.099519 91 0.000709 -0.014236 -0.090028 92 0.000361 -0.018524 -0.100401 93 0.000809 -0.015575 -0.096892 94 0.001166 -0.021161 -0.102083 95 -0.002444 -0.016816 -0.098143 96 -0.002060 -0.013730 -0.097336 97 0.000295 0.021796 0.154012 98 0.001056 0.021577 0.155801 99 -0.000573 0.022457 0.155608 100 0.000235 0.022331 0.155065 101 0.000783 0.021329 0.155436 102 0.000331 0.021736 0.155515 103 0.002042 -0.017367 0.015066 104 0.002100 -0.018030 0.015416 105 -0.001000 -0.017040 0.013370 106 -0.000623 -0.017792 0.012998 107 -0.000647 -0.015967 0.014367 108 -0.000312 -0.017075 0.016460 109 -0.000428 -0.170030 -0.169073 110 0.000528 -0.169453 -0.169933 111 0.000355 -0.169097 -0.169305 112 -0.000551 -0.168888 -0.169472 113 -0.000993 -0.168455 -0.170493 114 -0.000896 -0.169440 -0.169822 115 -0.000351 0.069816 -0.202789 116 -0.001094 0.070256 -0.202351 117 -0.000382 0.069451 -0.201633 118 -0.000739 0.068453 -0.203307 119 0.000436 0.066846 -0.203194 120 -0.000034 0.070230 -0.201982 121 -0.000025 0.066757 -0.341865 122 -0.000340 0.066481 -0.339332 123 0.000015 0.067617 -0.336320 124 0.000262 0.067512 -0.336146 125 -0.000107 0.066148 -0.349765 126 0.000300 0.065116 -0.350666 127 -0.000009 -0.030119 -0.205259 128 -0.000027 -0.030592 -0.207671 129 0.000038 -0.030960 -0.210201 130 -0.000041 -0.030995 -0.209890 131 -0.000016 -0.028999 -0.196955 132 -0.000000 -0.028980 -0.196062 133 0.018939 0.222720 -0.575538 ---------------------------------------- Tot 0.004649 -0.451175 -1.117688 ---------------------------------------- Max 2.272366 Res 0.214829 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 2.272366 constrained Stress-tensor-Voigt (kbar): -25.73 -24.49 -15.30 0.01 -0.21 -0.02 (Free)E + p*V (eV/cell) -117903.7035 Target enthalpy (eV/cell) -117975.9718 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.764 1.850 -0.033 1.649 1.892 1.667 -0.078 -0.132 -0.081 0.007 0.006 0.004 0.006 0.007 2 6.761 1.843 -0.028 1.650 1.918 1.644 -0.079 -0.141 -0.077 0.007 0.006 0.004 0.006 0.007 3 6.748 1.845 -0.026 1.639 1.913 1.638 -0.077 -0.139 -0.076 0.007 0.006 0.004 0.006 0.007 4 6.762 1.843 -0.027 1.638 1.912 1.664 -0.078 -0.141 -0.078 0.007 0.006 0.004 0.006 0.007 5 6.747 1.845 -0.026 1.639 1.913 1.637 -0.076 -0.138 -0.076 0.007 0.006 0.004 0.006 0.007 6 6.761 1.843 -0.027 1.637 1.912 1.664 -0.078 -0.141 -0.078 0.007 0.006 0.004 0.006 0.007 7 6.753 1.843 -0.026 1.628 1.917 1.655 -0.077 -0.139 -0.077 0.007 0.006 0.004 0.006 0.007 8 6.751 1.845 -0.027 1.631 1.916 1.647 -0.077 -0.139 -0.076 0.007 0.006 0.004 0.006 0.007 9 6.763 1.850 -0.033 1.649 1.890 1.668 -0.078 -0.132 -0.081 0.007 0.006 0.004 0.006 0.007 10 6.761 1.843 -0.027 1.651 1.917 1.644 -0.079 -0.141 -0.077 0.007 0.006 0.004 0.006 0.007 11 6.748 1.845 -0.027 1.652 1.905 1.633 -0.077 -0.137 -0.076 0.007 0.006 0.004 0.006 0.007 12 6.797 1.859 -0.048 1.735 1.794 1.715 -0.103 -0.099 -0.095 0.010 0.008 0.006 0.006 0.008 25 6.816 1.859 -0.044 1.760 1.766 1.755 -0.104 -0.112 -0.102 0.007 0.008 0.006 0.008 0.007 26 6.813 1.860 -0.043 1.760 1.762 1.755 -0.103 -0.112 -0.102 0.007 0.008 0.006 0.008 0.007 27 6.816 1.859 -0.044 1.761 1.766 1.755 -0.104 -0.112 -0.102 0.007 0.008 0.006 0.008 0.007 28 6.813 1.860 -0.043 1.760 1.762 1.756 -0.103 -0.112 -0.102 0.007 0.008 0.006 0.008 0.007 29 6.816 1.859 -0.043 1.760 1.770 1.752 -0.104 -0.112 -0.102 0.007 0.008 0.006 0.008 0.007 30 6.822 1.858 -0.043 1.761 1.776 1.754 -0.104 -0.112 -0.103 0.007 0.008 0.006 0.008 0.007 31 6.811 1.859 -0.043 1.760 1.761 1.753 -0.103 -0.111 -0.101 0.007 0.008 0.006 0.008 0.007 32 6.818 1.857 -0.043 1.756 1.778 1.752 -0.103 -0.112 -0.102 0.007 0.008 0.005 0.008 0.007 33 6.811 1.859 -0.043 1.760 1.761 1.753 -0.103 -0.111 -0.102 0.007 0.008 0.006 0.008 0.007 34 6.818 1.857 -0.043 1.756 1.778 1.752 -0.103 -0.112 -0.102 0.007 0.008 0.005 0.008 0.007 35 6.811 1.859 -0.043 1.758 1.762 1.755 -0.103 -0.111 -0.102 0.007 0.008 0.006 0.008 0.007 36 6.811 1.859 -0.043 1.755 1.763 1.756 -0.103 -0.112 -0.102 0.007 0.008 0.006 0.008 0.007 49 6.821 1.855 -0.042 1.767 1.756 1.765 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 50 6.821 1.855 -0.042 1.768 1.753 1.766 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 51 6.822 1.854 -0.042 1.768 1.757 1.764 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 52 6.821 1.855 -0.042 1.768 1.755 1.765 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 53 6.822 1.854 -0.042 1.768 1.757 1.764 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 54 6.822 1.855 -0.042 1.768 1.756 1.765 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 55 6.823 1.856 -0.042 1.766 1.760 1.766 -0.105 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 56 6.824 1.856 -0.043 1.765 1.761 1.766 -0.105 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 57 6.822 1.855 -0.042 1.766 1.759 1.766 -0.105 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 58 6.823 1.855 -0.042 1.765 1.760 1.766 -0.105 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 59 6.824 1.856 -0.042 1.766 1.760 1.766 -0.105 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 60 6.824 1.855 -0.042 1.765 1.764 1.765 -0.105 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 73 6.829 1.855 -0.043 1.771 1.763 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.829 1.855 -0.043 1.771 1.763 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 75 6.829 1.855 -0.043 1.770 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.829 1.855 -0.043 1.770 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 77 6.829 1.855 -0.043 1.771 1.763 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.829 1.855 -0.043 1.771 1.763 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 79 6.816 1.855 -0.041 1.765 1.747 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.816 1.855 -0.041 1.765 1.747 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.108 0.292 0.262 1.952 1.975 1.959 1.976 1.948 0.011 0.009 0.011 0.009 0.011 0.230 0.234 0.228 14 11.113 0.295 0.263 1.951 1.975 1.957 1.975 1.947 0.011 0.009 0.011 0.009 0.011 0.230 0.236 0.232 15 11.107 0.292 0.262 1.952 1.975 1.959 1.976 1.948 0.011 0.009 0.011 0.009 0.011 0.230 0.234 0.228 16 11.113 0.295 0.263 1.951 1.975 1.956 1.975 1.947 0.011 0.009 0.011 0.009 0.011 0.230 0.236 0.232 17 11.124 0.287 0.271 1.952 1.973 1.960 1.978 1.953 0.010 0.009 0.010 0.008 0.011 0.236 0.239 0.227 18 11.112 0.286 0.264 1.955 1.978 1.963 1.977 1.959 0.009 0.007 0.009 0.008 0.010 0.216 0.234 0.236 19 11.108 0.293 0.263 1.948 1.975 1.957 1.974 1.949 0.011 0.010 0.011 0.010 0.012 0.231 0.235 0.230 20 11.135 0.236 0.321 1.960 1.977 1.955 1.974 1.958 0.010 0.008 0.008 0.007 0.010 0.234 0.249 0.227 21 11.108 0.293 0.263 1.948 1.975 1.957 1.974 1.949 0.011 0.010 0.011 0.010 0.012 0.231 0.235 0.230 22 11.135 0.233 0.324 1.960 1.977 1.954 1.974 1.958 0.010 0.008 0.008 0.007 0.010 0.234 0.249 0.228 23 11.106 0.291 0.265 1.949 1.974 1.958 1.974 1.946 0.012 0.010 0.012 0.010 0.012 0.229 0.235 0.230 24 11.112 0.295 0.262 1.956 1.975 1.958 1.975 1.944 0.011 0.009 0.011 0.009 0.011 0.228 0.236 0.232 37 11.153 0.314 0.250 1.971 1.979 1.970 1.978 1.970 0.007 0.005 0.007 0.006 0.007 0.231 0.224 0.233 38 11.152 0.313 0.251 1.971 1.979 1.969 1.978 1.970 0.007 0.006 0.007 0.006 0.007 0.232 0.224 0.232 39 11.151 0.312 0.251 1.971 1.979 1.970 1.978 1.970 0.007 0.005 0.007 0.006 0.007 0.232 0.223 0.233 40 11.153 0.314 0.250 1.971 1.979 1.970 1.978 1.971 0.007 0.005 0.007 0.006 0.007 0.232 0.224 0.232 41 11.151 0.312 0.251 1.971 1.979 1.970 1.978 1.970 0.007 0.005 0.007 0.006 0.007 0.232 0.223 0.233 42 11.153 0.314 0.250 1.971 1.979 1.970 1.979 1.971 0.007 0.005 0.007 0.005 0.007 0.232 0.224 0.232 43 11.154 0.315 0.249 1.972 1.978 1.969 1.978 1.972 0.006 0.006 0.008 0.006 0.007 0.232 0.223 0.234 44 11.154 0.314 0.250 1.972 1.978 1.970 1.977 1.971 0.006 0.006 0.008 0.006 0.007 0.231 0.223 0.234 45 11.154 0.315 0.250 1.972 1.978 1.970 1.978 1.972 0.006 0.006 0.008 0.006 0.007 0.232 0.223 0.233 46 11.150 0.307 0.253 1.972 1.978 1.970 1.978 1.971 0.006 0.006 0.007 0.006 0.007 0.233 0.221 0.235 47 11.154 0.316 0.249 1.972 1.978 1.970 1.978 1.971 0.006 0.006 0.008 0.006 0.007 0.232 0.223 0.233 48 11.154 0.314 0.250 1.972 1.978 1.970 1.978 1.971 0.006 0.006 0.008 0.006 0.007 0.231 0.223 0.234 61 11.166 0.321 0.243 1.975 1.979 1.972 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 62 11.166 0.321 0.243 1.975 1.979 1.972 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 63 11.165 0.321 0.244 1.975 1.979 1.972 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 64 11.165 0.320 0.244 1.975 1.979 1.972 1.980 1.975 0.006 0.005 0.007 0.005 0.006 0.232 0.228 0.233 65 11.166 0.321 0.243 1.975 1.979 1.972 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 66 11.165 0.321 0.244 1.975 1.979 1.972 1.980 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.228 0.233 67 11.170 0.337 0.234 1.975 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.227 0.230 68 11.170 0.337 0.234 1.975 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.227 0.230 69 11.170 0.338 0.234 1.975 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.227 0.231 70 11.170 0.337 0.234 1.975 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.227 0.230 71 11.170 0.337 0.234 1.975 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.227 0.231 72 11.170 0.337 0.234 1.975 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.227 0.230 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 87 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.169 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.006 0.008 0.006 0.006 0.228 0.228 0.228 92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.006 0.008 0.006 0.006 0.228 0.228 0.228 93 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.006 0.008 0.006 0.006 0.228 0.228 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.006 0.008 0.006 0.006 0.228 0.228 0.228 95 11.183 0.371 0.214 1.977 1.978 1.974 1.977 1.977 0.005 0.006 0.008 0.006 0.006 0.228 0.228 0.228 96 11.183 0.371 0.214 1.977 1.978 1.974 1.977 1.977 0.005 0.006 0.008 0.006 0.006 0.228 0.228 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.593 1.779 0.006 0.147 0.275 0.136 0.018 0.039 0.012 0.028 0.045 0.037 0.048 0.023 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 223 MB siesta: ============================== Begin CG move = 1 ============================== outcoor: Atomic coordinates (fractional): 0.48358301 0.42143700 0.37174384 1 1 O 0.48431807 0.92063526 0.37152960 1 2 O 0.98436828 0.17046476 0.37201975 1 3 O 0.98474457 0.67039788 0.37209406 1 4 O 0.65103225 0.17047945 0.37213088 1 5 O 0.65066373 0.67041270 0.37220817 1 6 O 0.81763671 0.42075353 0.37155499 1 7 O 0.81763580 0.92079809 0.37154374 1 8 O 0.15182323 0.42141642 0.37180376 1 9 O 0.15109187 0.92059791 0.37158617 1 10 O 0.31774695 0.17048640 0.37212527 1 11 O 0.31772437 0.66894385 0.37311691 1 12 O 0.65144634 0.33696851 0.36373980 2 13 Zn 0.65116587 0.83722920 0.36372114 2 14 Zn 0.98389415 0.33705166 0.36375453 2 15 Zn 0.98419586 0.83732634 0.36374642 2 16 Zn 0.31770261 0.33628617 0.36362415 2 17 Zn 0.31769051 0.83948686 0.36357962 2 18 Zn 0.48439349 0.08777050 0.36360807 2 19 Zn 0.48791067 0.58723880 0.36303838 2 20 Zn 0.15112741 0.08771233 0.36362041 2 21 Zn 0.14755413 0.58719787 0.36302648 2 22 Zn 0.81763118 0.08780183 0.36363116 2 23 Zn 0.81762874 0.58791521 0.36360605 2 24 Zn 0.65099308 0.32901782 0.32111144 1 25 O 0.65105563 0.82894620 0.32110604 1 26 O 0.98445896 0.32925930 0.32116963 1 27 O 0.98440094 0.82917271 0.32116626 1 28 O 0.31772487 0.32905255 0.32111320 1 29 O 0.31773525 0.82875377 0.32118767 1 30 O 0.48440385 0.08117287 0.32074437 1 31 O 0.48421295 0.58131269 0.32081780 1 32 O 0.15123364 0.08106779 0.32079869 1 33 O 0.15138842 0.58121747 0.32087268 1 34 O 0.81751547 0.08101212 0.32079965 1 35 O 0.81754526 0.58111821 0.32077336 1 36 O 0.81769369 0.41279306 0.30914015 2 37 Zn 0.81769768 0.91283744 0.30914070 2 38 Zn 0.15106325 0.41279434 0.30912102 2 39 Zn 0.15107997 0.91286879 0.30913578 2 40 Zn 0.48440460 0.41279433 0.30914484 2 41 Zn 0.48438702 0.91287669 0.30915646 2 42 Zn 0.65103250 0.16296619 0.30767777 2 43 Zn 0.65105876 0.66289684 0.30766747 2 44 Zn 0.31773906 0.16299932 0.30768291 2 45 Zn 0.31772779 0.66293109 0.30762180 2 46 Zn 0.98437832 0.16298290 0.30789300 2 47 Zn 0.98436097 0.66291615 0.30783369 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31603455 0.57961937 0.40945996 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 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 -7.7244 D Electric field for dipole correction = 0.000000 0.000000 0.002135 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117976.6393 -117976.0589 -117976.1541 0.8642 -5.0189 Dipole moment in unit cell = 0.0000 0.0000 23.7606 D Electric field for dipole correction = 0.000000 0.000000 -0.006567 Ry/Bohr/e siesta: 2 -118099.3946 -117966.9653 -117967.0116 2.1702 -1.5480 Dipole moment in unit cell = 0.0000 0.0000 -6.6740 D Electric field for dipole correction = 0.000000 0.000000 0.001845 Ry/Bohr/e siesta: 3 -117976.2441 -117976.0114 -117976.1301 0.0522 -5.0186 Dipole moment in unit cell = 0.0000 0.0000 -6.8026 D Electric field for dipole correction = 0.000000 0.000000 0.001880 Ry/Bohr/e siesta: 4 -117976.2263 -117976.0182 -117976.1153 0.0404 -5.0198 Dipole moment in unit cell = 0.0000 0.0000 -6.8953 D Electric field for dipole correction = 0.000000 0.000000 0.001906 Ry/Bohr/e siesta: 5 -117976.2153 -117976.0238 -117976.1230 0.0434 -5.0158 Dipole moment in unit cell = 0.0000 0.0000 -6.8330 D Electric field for dipole correction = 0.000000 0.000000 0.001889 Ry/Bohr/e siesta: 6 -117976.2140 -117976.0218 -117976.1223 0.0391 -5.0060 Dipole moment in unit cell = 0.0000 0.0000 -6.8584 D Electric field for dipole correction = 0.000000 0.000000 0.001896 Ry/Bohr/e siesta: 7 -117976.2114 -117976.0247 -117976.1241 0.0359 -5.0038 Dipole moment in unit cell = 0.0000 0.0000 -6.8429 D Electric field for dipole correction = 0.000000 0.000000 0.001891 Ry/Bohr/e siesta: 8 -117976.2072 -117976.0359 -117976.1355 0.0332 -4.9949 Dipole moment in unit cell = 0.0000 0.0000 -6.7820 D Electric field for dipole correction = 0.000000 0.000000 0.001875 Ry/Bohr/e siesta: 9 -117976.2099 -117976.0407 -117976.1393 0.0390 -4.9888 Dipole moment in unit cell = 0.0000 0.0000 -6.7201 D Electric field for dipole correction = 0.000000 0.000000 0.001857 Ry/Bohr/e siesta: 10 -117976.2099 -117976.0591 -117976.1566 0.0462 -4.9977 Dipole moment in unit cell = 0.0000 0.0000 -6.7575 D Electric field for dipole correction = 0.000000 0.000000 0.001868 Ry/Bohr/e siesta: 11 -117976.2066 -117976.0673 -117976.1642 0.0293 -5.0042 Dipole moment in unit cell = 0.0000 0.0000 -6.7561 D Electric field for dipole correction = 0.000000 0.000000 0.001867 Ry/Bohr/e siesta: 12 -117976.2050 -117976.0894 -117976.1869 0.0352 -5.0126 Dipole moment in unit cell = 0.0000 0.0000 -6.7634 D Electric field for dipole correction = 0.000000 0.000000 0.001869 Ry/Bohr/e siesta: 13 -117976.2043 -117976.0968 -117976.1947 0.0298 -5.0160 Dipole moment in unit cell = 0.0000 0.0000 -6.8089 D Electric field for dipole correction = 0.000000 0.000000 0.001882 Ry/Bohr/e siesta: 14 -117976.2021 -117976.1110 -117976.2091 0.0172 -5.0172 Dipole moment in unit cell = 0.0000 0.0000 -6.8179 D Electric field for dipole correction = 0.000000 0.000000 0.001884 Ry/Bohr/e siesta: 15 -117976.2018 -117976.1171 -117976.2160 0.0151 -5.0173 Dipole moment in unit cell = 0.0000 0.0000 -6.8704 D Electric field for dipole correction = 0.000000 0.000000 0.001899 Ry/Bohr/e siesta: 16 -117976.2001 -117976.1381 -117976.2372 0.0068 -5.0118 Dipole moment in unit cell = 0.0000 0.0000 -6.8768 D Electric field for dipole correction = 0.000000 0.000000 0.001901 Ry/Bohr/e siesta: 17 -117976.1998 -117976.1443 -117976.2438 0.0058 -5.0113 Dipole moment in unit cell = 0.0000 0.0000 -6.8527 D Electric field for dipole correction = 0.000000 0.000000 0.001894 Ry/Bohr/e siesta: 18 -117976.1999 -117976.1648 -117976.2644 0.0069 -5.0118 Dipole moment in unit cell = 0.0000 0.0000 -6.8535 D Electric field for dipole correction = 0.000000 0.000000 0.001894 Ry/Bohr/e siesta: 19 -117976.1999 -117976.1634 -117976.2630 0.0080 -5.0112 Dipole moment in unit cell = 0.0000 0.0000 -6.8270 D Electric field for dipole correction = 0.000000 0.000000 0.001887 Ry/Bohr/e siesta: 20 -117976.2004 -117976.1668 -117976.2663 0.0114 -5.0128 Dipole moment in unit cell = 0.0000 0.0000 -6.8264 D Electric field for dipole correction = 0.000000 0.000000 0.001887 Ry/Bohr/e siesta: 21 -117976.2004 -117976.1677 -117976.2671 0.0107 -5.0131 Dipole moment in unit cell = 0.0000 0.0000 -6.8434 D Electric field for dipole correction = 0.000000 0.000000 0.001892 Ry/Bohr/e siesta: 22 -117976.1999 -117976.1740 -117976.2734 0.0019 -5.0144 Dipole moment in unit cell = 0.0000 0.0000 -6.8387 D Electric field for dipole correction = 0.000000 0.000000 0.001890 Ry/Bohr/e siesta: 23 -117976.2000 -117976.1748 -117976.2744 0.0027 -5.0144 Dipole moment in unit cell = 0.0000 0.0000 -6.8414 D Electric field for dipole correction = 0.000000 0.000000 0.001891 Ry/Bohr/e siesta: 24 -117976.1998 -117976.1783 -117976.2779 0.0016 -5.0149 Dipole moment in unit cell = 0.0000 0.0000 -6.8334 D Electric field for dipole correction = 0.000000 0.000000 0.001889 Ry/Bohr/e siesta: 25 -117976.2001 -117976.1844 -117976.2841 0.0015 -5.0155 Dipole moment in unit cell = 0.0000 0.0000 -6.8326 D Electric field for dipole correction = 0.000000 0.000000 0.001889 Ry/Bohr/e siesta: 26 -117976.2001 -117976.1881 -117976.2876 0.0022 -5.0154 Dipole moment in unit cell = 0.0000 0.0000 -6.8355 D Electric field for dipole correction = 0.000000 0.000000 0.001889 Ry/Bohr/e siesta: 27 -117976.2000 -117976.1891 -117976.2885 0.0011 -5.0155 Dipole moment in unit cell = 0.0000 0.0000 -6.8368 D Electric field for dipole correction = 0.000000 0.000000 0.001890 Ry/Bohr/e siesta: 28 -117976.2001 -117976.1897 -117976.2892 0.0011 -5.0153 Dipole moment in unit cell = 0.0000 0.0000 -6.8370 D Electric field for dipole correction = 0.000000 0.000000 0.001890 Ry/Bohr/e siesta: 29 -117976.2000 -117976.1901 -117976.2896 0.0010 -5.0153 Dipole moment in unit cell = 0.0000 0.0000 -6.8356 D Electric field for dipole correction = 0.000000 0.000000 0.001889 Ry/Bohr/e siesta: 30 -117976.2001 -117976.1946 -117976.2941 0.0007 -5.0156 Dipole moment in unit cell = 0.0000 0.0000 -6.8365 D Electric field for dipole correction = 0.000000 0.000000 0.001890 Ry/Bohr/e siesta: 31 -117976.2000 -117976.1957 -117976.2953 0.0005 -5.0157 Dipole moment in unit cell = 0.0000 0.0000 -6.8378 D Electric field for dipole correction = 0.000000 0.000000 0.001890 Ry/Bohr/e siesta: E_KS(eV) = -117976.1980 siesta: Atomic forces (eV/Ang): 1 -0.186209 0.063406 0.727020 2 0.104195 0.003557 0.334674 3 0.006744 -0.015155 0.242172 4 -0.138530 0.121940 0.408694 5 -0.006760 -0.011769 0.233935 6 0.134832 0.122972 0.392484 7 0.002001 0.033902 0.306399 8 0.001753 0.019101 0.265923 9 0.193307 0.072514 0.738405 10 -0.101501 0.005445 0.338279 11 -0.000619 -0.090211 0.266000 12 -0.010431 -0.565124 2.013129 13 -0.034233 0.028438 0.110460 14 0.027086 0.023793 0.074712 15 0.039984 0.021108 0.117394 16 -0.023482 0.021974 0.076065 17 0.001276 -0.130504 -0.082602 18 -0.000350 0.067268 -0.067085 19 0.012578 -0.023831 0.069327 20 0.548283 -0.021152 -0.732947 21 -0.012920 -0.023785 0.077747 22 -0.549188 -0.023110 -0.749972 23 -0.001593 -0.001734 0.076705 24 0.001170 0.040333 0.079904 25 -0.034975 0.022593 0.001243 26 -0.009865 -0.015252 -0.022249 27 0.036302 0.018404 -0.006000 28 0.008585 -0.022824 -0.031221 29 -0.004540 0.024904 -0.034387 30 -0.004375 -0.127215 0.085568 31 -0.005972 -0.001918 -0.040441 32 -0.069007 0.033848 -0.036698 33 0.000106 0.000317 -0.046025 34 0.062779 0.035614 -0.052681 35 0.005652 -0.004206 -0.041010 36 0.006938 -0.002669 -0.042274 37 0.000752 -0.009119 0.003596 38 0.001958 -0.003699 0.001378 39 -0.000896 -0.025415 -0.038705 40 -0.006481 -0.002433 0.000623 41 -0.002870 -0.021751 -0.044476 42 0.002507 0.001921 -0.003092 43 0.000505 -0.016802 -0.001574 44 0.025884 0.001842 -0.026782 45 -0.003210 -0.019442 -0.001837 46 -0.001719 -0.006026 -0.128786 47 0.000297 -0.014585 -0.008841 48 -0.026564 -0.000030 -0.025748 49 -0.001434 0.006019 -0.036054 50 -0.002145 -0.004437 -0.028715 51 -0.001265 0.012593 -0.032314 52 0.001462 0.000958 -0.025885 53 0.003062 0.009613 -0.032267 54 0.002035 -0.005779 -0.026769 55 0.001873 0.005051 -0.029173 56 -0.003658 0.011404 -0.014707 57 -0.008098 -0.000234 -0.069725 58 0.000287 -0.000341 -0.062028 59 -0.000344 0.006036 -0.039203 60 0.000016 0.009522 -0.068173 61 -0.006315 -0.003295 0.068722 62 -0.004149 -0.019258 0.070293 63 0.003826 -0.008937 0.062753 64 0.000485 -0.017996 0.059395 65 0.011130 -0.009775 0.070731 66 0.010858 -0.017277 0.068677 67 -0.001876 -0.001888 -0.027520 68 -0.001053 0.001478 -0.031036 69 0.004718 -0.007034 -0.018151 70 0.004505 0.000728 -0.028556 71 0.000882 0.001652 -0.027858 72 -0.000618 0.009538 -0.035652 73 0.000687 0.008122 -0.045299 74 -0.001125 0.011766 -0.044885 75 0.002689 0.009817 -0.043307 76 0.004098 0.012102 -0.039660 77 0.001046 0.008937 -0.048723 78 0.001885 0.009857 -0.049491 79 0.000501 -0.001486 -0.009673 80 0.000530 -0.003297 -0.006443 81 -0.000195 -0.002860 -0.013168 82 -0.001169 -0.002129 -0.006549 83 0.002378 -0.003553 -0.006657 84 0.002142 -0.004697 0.000775 85 0.001749 0.035343 0.095028 86 0.000774 0.033592 0.094391 87 -0.002407 0.040728 0.101267 88 -0.003905 0.033615 0.099441 89 -0.001444 0.033521 0.100815 90 0.000159 0.032963 0.099659 91 0.000587 -0.014962 -0.089871 92 -0.000164 -0.017949 -0.100041 93 0.000836 -0.015875 -0.095920 94 0.001215 -0.020727 -0.101447 95 -0.002346 -0.017592 -0.098059 96 -0.001576 -0.013163 -0.097051 97 0.000299 0.021626 0.153549 98 0.001079 0.021686 0.155580 99 -0.000568 0.022246 0.155014 100 0.000276 0.022393 0.154836 101 0.000764 0.021128 0.154850 102 0.000241 0.021806 0.155303 103 0.002049 -0.017225 0.014480 104 0.002095 -0.018078 0.015120 105 -0.001019 -0.016882 0.012855 106 -0.000685 -0.017832 0.012796 107 -0.000612 -0.015813 0.013845 108 -0.000226 -0.017107 0.016272 109 -0.000395 -0.169932 -0.168915 110 0.000501 -0.169718 -0.169937 111 0.000313 -0.169000 -0.169145 112 -0.000532 -0.169155 -0.169466 113 -0.000990 -0.168364 -0.170338 114 -0.000888 -0.169710 -0.169736 115 -0.000360 0.070043 -0.202622 116 -0.001111 0.070262 -0.202316 117 -0.000376 0.069682 -0.201473 118 -0.000717 0.068467 -0.203288 119 0.000429 0.067093 -0.203070 120 -0.000042 0.070194 -0.202016 121 -0.000023 0.066699 -0.342131 122 -0.000346 0.066511 -0.339572 123 0.000010 0.067562 -0.336587 124 0.000258 0.067557 -0.336374 125 -0.000091 0.066064 -0.350028 126 0.000297 0.065178 -0.350910 127 -0.000008 -0.030108 -0.205103 128 -0.000023 -0.030575 -0.207503 129 0.000038 -0.030950 -0.210049 130 -0.000042 -0.030984 -0.209715 131 -0.000017 -0.028989 -0.196800 132 -0.000003 -0.028964 -0.195894 133 0.023701 0.229748 -0.798412 ---------------------------------------- Tot 0.033591 -0.407598 -1.058580 ---------------------------------------- Max 2.013129 Res 0.166391 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 2.013129 constrained Stress-tensor-Voigt (kbar): -25.47 -24.05 -15.20 0.01 -0.21 -0.02 (Free)E + p*V (eV/cell) -117904.9174 Target enthalpy (eV/cell) -117976.2976 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.757 1.852 -0.032 1.651 1.874 1.672 -0.077 -0.130 -0.082 0.007 0.006 0.004 0.006 0.007 2 6.763 1.843 -0.028 1.652 1.918 1.645 -0.080 -0.141 -0.076 0.007 0.006 0.004 0.006 0.007 3 6.748 1.845 -0.026 1.638 1.914 1.637 -0.076 -0.139 -0.076 0.007 0.006 0.004 0.006 0.007 4 6.765 1.843 -0.028 1.639 1.911 1.666 -0.078 -0.141 -0.078 0.007 0.006 0.004 0.006 0.007 5 6.747 1.845 -0.026 1.638 1.914 1.637 -0.076 -0.139 -0.076 0.007 0.006 0.004 0.006 0.007 6 6.764 1.843 -0.028 1.639 1.911 1.667 -0.078 -0.141 -0.078 0.007 0.006 0.004 0.006 0.007 7 6.754 1.843 -0.026 1.626 1.919 1.656 -0.077 -0.140 -0.077 0.007 0.006 0.004 0.006 0.007 8 6.751 1.845 -0.027 1.631 1.916 1.648 -0.077 -0.139 -0.076 0.007 0.006 0.004 0.006 0.007 9 6.757 1.853 -0.033 1.651 1.872 1.673 -0.077 -0.129 -0.082 0.007 0.006 0.004 0.006 0.007 10 6.763 1.843 -0.028 1.653 1.917 1.645 -0.080 -0.141 -0.076 0.007 0.006 0.004 0.006 0.007 11 6.750 1.845 -0.027 1.652 1.908 1.633 -0.077 -0.137 -0.076 0.007 0.006 0.004 0.006 0.007 12 6.779 1.856 -0.043 1.738 1.769 1.717 -0.103 -0.093 -0.096 0.009 0.007 0.006 0.005 0.007 25 6.816 1.859 -0.043 1.760 1.767 1.755 -0.104 -0.112 -0.102 0.007 0.008 0.006 0.008 0.007 26 6.813 1.859 -0.043 1.759 1.764 1.755 -0.103 -0.112 -0.102 0.007 0.008 0.006 0.008 0.007 27 6.816 1.859 -0.044 1.760 1.767 1.755 -0.104 -0.112 -0.102 0.007 0.008 0.006 0.008 0.007 28 6.813 1.859 -0.043 1.759 1.764 1.755 -0.103 -0.112 -0.102 0.007 0.008 0.006 0.008 0.007 29 6.817 1.859 -0.043 1.761 1.770 1.753 -0.104 -0.112 -0.102 0.007 0.008 0.006 0.008 0.007 30 6.822 1.858 -0.044 1.762 1.774 1.756 -0.104 -0.112 -0.103 0.007 0.008 0.006 0.008 0.007 31 6.811 1.859 -0.043 1.759 1.763 1.752 -0.103 -0.112 -0.101 0.007 0.008 0.006 0.008 0.007 32 6.823 1.857 -0.044 1.760 1.776 1.756 -0.105 -0.112 -0.103 0.007 0.008 0.005 0.008 0.007 33 6.812 1.859 -0.043 1.760 1.763 1.752 -0.103 -0.112 -0.101 0.007 0.008 0.006 0.008 0.007 34 6.823 1.857 -0.044 1.761 1.776 1.757 -0.105 -0.112 -0.103 0.007 0.008 0.005 0.008 0.007 35 6.811 1.859 -0.043 1.757 1.763 1.755 -0.103 -0.112 -0.102 0.007 0.008 0.006 0.008 0.007 36 6.812 1.859 -0.043 1.755 1.766 1.755 -0.103 -0.112 -0.101 0.007 0.008 0.006 0.008 0.007 49 6.821 1.855 -0.042 1.767 1.756 1.765 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 50 6.821 1.855 -0.041 1.768 1.753 1.766 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 51 6.822 1.854 -0.042 1.768 1.757 1.765 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 52 6.822 1.854 -0.042 1.768 1.756 1.765 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 53 6.822 1.854 -0.042 1.768 1.758 1.765 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 54 6.822 1.855 -0.042 1.768 1.756 1.765 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 55 6.824 1.856 -0.042 1.766 1.760 1.766 -0.105 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 56 6.824 1.856 -0.043 1.765 1.762 1.766 -0.105 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 57 6.823 1.855 -0.042 1.765 1.759 1.766 -0.105 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 58 6.823 1.855 -0.042 1.765 1.761 1.766 -0.105 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 59 6.824 1.856 -0.042 1.766 1.761 1.766 -0.105 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 60 6.825 1.855 -0.043 1.765 1.764 1.766 -0.105 -0.108 -0.105 0.007 0.008 0.006 0.008 0.007 73 6.829 1.855 -0.043 1.771 1.763 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.829 1.855 -0.043 1.770 1.763 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.770 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.830 1.855 -0.043 1.770 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 77 6.829 1.855 -0.043 1.770 1.763 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.829 1.855 -0.043 1.771 1.763 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 79 6.816 1.855 -0.041 1.765 1.747 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.816 1.855 -0.041 1.765 1.747 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.113 0.297 0.260 1.953 1.975 1.960 1.976 1.948 0.011 0.009 0.011 0.009 0.011 0.230 0.234 0.229 14 11.114 0.296 0.262 1.952 1.975 1.957 1.975 1.947 0.011 0.009 0.011 0.009 0.011 0.230 0.235 0.232 15 11.113 0.297 0.260 1.953 1.975 1.960 1.976 1.948 0.011 0.009 0.011 0.009 0.011 0.231 0.234 0.229 16 11.114 0.296 0.262 1.952 1.975 1.957 1.975 1.947 0.011 0.009 0.011 0.009 0.011 0.230 0.235 0.232 17 11.124 0.287 0.271 1.953 1.972 1.960 1.978 1.953 0.010 0.009 0.010 0.008 0.011 0.236 0.238 0.227 18 11.119 0.293 0.261 1.956 1.979 1.964 1.976 1.960 0.009 0.007 0.009 0.008 0.010 0.216 0.234 0.237 19 11.111 0.295 0.263 1.948 1.975 1.958 1.974 1.950 0.011 0.009 0.011 0.010 0.012 0.231 0.235 0.230 20 11.134 0.236 0.319 1.962 1.976 1.957 1.974 1.959 0.010 0.008 0.008 0.007 0.010 0.234 0.247 0.228 21 11.111 0.295 0.263 1.948 1.975 1.958 1.974 1.950 0.011 0.009 0.011 0.010 0.012 0.231 0.235 0.230 22 11.134 0.233 0.322 1.962 1.976 1.956 1.974 1.959 0.010 0.008 0.008 0.007 0.010 0.234 0.247 0.228 23 11.107 0.293 0.265 1.949 1.974 1.958 1.974 1.946 0.012 0.010 0.012 0.010 0.012 0.229 0.235 0.231 24 11.117 0.298 0.260 1.957 1.975 1.959 1.975 1.945 0.011 0.009 0.011 0.009 0.011 0.229 0.235 0.232 37 11.154 0.315 0.250 1.971 1.979 1.970 1.978 1.970 0.007 0.005 0.007 0.005 0.007 0.231 0.225 0.233 38 11.152 0.313 0.251 1.971 1.979 1.969 1.978 1.970 0.007 0.006 0.007 0.006 0.007 0.232 0.225 0.232 39 11.152 0.312 0.251 1.971 1.979 1.970 1.979 1.971 0.007 0.005 0.007 0.005 0.007 0.231 0.224 0.233 40 11.154 0.315 0.249 1.971 1.979 1.971 1.979 1.971 0.006 0.005 0.007 0.005 0.007 0.232 0.225 0.232 41 11.152 0.312 0.251 1.971 1.979 1.970 1.979 1.971 0.007 0.005 0.007 0.005 0.007 0.231 0.224 0.233 42 11.154 0.315 0.249 1.971 1.979 1.971 1.979 1.971 0.007 0.005 0.007 0.005 0.007 0.232 0.225 0.232 43 11.154 0.315 0.249 1.972 1.978 1.970 1.978 1.971 0.006 0.006 0.008 0.006 0.007 0.232 0.223 0.234 44 11.154 0.314 0.250 1.973 1.978 1.970 1.978 1.971 0.006 0.006 0.007 0.006 0.007 0.231 0.224 0.234 45 11.154 0.314 0.250 1.972 1.978 1.970 1.978 1.972 0.006 0.006 0.008 0.006 0.007 0.232 0.223 0.234 46 11.148 0.304 0.254 1.972 1.978 1.970 1.978 1.971 0.006 0.005 0.007 0.006 0.007 0.232 0.222 0.234 47 11.154 0.315 0.249 1.972 1.978 1.970 1.978 1.971 0.006 0.006 0.008 0.006 0.007 0.232 0.223 0.233 48 11.154 0.313 0.250 1.973 1.978 1.971 1.978 1.971 0.006 0.006 0.007 0.006 0.007 0.231 0.224 0.233 61 11.166 0.321 0.243 1.975 1.979 1.972 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 62 11.166 0.321 0.243 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 63 11.165 0.321 0.244 1.975 1.979 1.972 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 64 11.165 0.320 0.244 1.975 1.979 1.972 1.980 1.975 0.006 0.005 0.006 0.005 0.006 0.232 0.228 0.233 65 11.166 0.321 0.243 1.975 1.979 1.972 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 66 11.165 0.321 0.244 1.975 1.979 1.972 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 67 11.170 0.337 0.234 1.975 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.227 0.230 68 11.170 0.337 0.234 1.975 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.227 0.231 69 11.170 0.338 0.234 1.975 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.227 0.231 70 11.170 0.337 0.234 1.975 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.227 0.231 71 11.170 0.337 0.234 1.975 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.227 0.230 72 11.170 0.337 0.234 1.975 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.227 0.230 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 87 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.169 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.169 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.006 0.008 0.006 0.006 0.228 0.228 0.228 92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.006 0.008 0.006 0.006 0.228 0.228 0.228 93 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.006 0.008 0.006 0.006 0.228 0.228 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.006 0.008 0.006 0.006 0.228 0.228 0.228 95 11.183 0.371 0.214 1.977 1.978 1.974 1.977 1.977 0.005 0.006 0.008 0.006 0.006 0.228 0.228 0.228 96 11.183 0.371 0.214 1.977 1.978 1.974 1.977 1.977 0.005 0.006 0.008 0.006 0.006 0.228 0.228 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.560 1.718 0.006 0.153 0.284 0.136 0.021 0.040 0.013 0.030 0.045 0.040 0.049 0.024 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 228 MB siesta: ============================== Begin CG move = 2 ============================== outcoor: Atomic coordinates (fractional): 0.48235923 0.42241271 0.37236669 1 1 O 0.48421304 0.92033149 0.37180495 1 2 O 0.98433655 0.17046189 0.37224553 1 3 O 0.98533736 0.67029208 0.37241825 1 4 O 0.65108976 0.17048813 0.37234588 1 5 O 0.65011083 0.67032440 0.37251526 1 6 O 0.81765595 0.42064546 0.37181883 1 7 O 0.81764478 0.92079573 0.37177713 1 8 O 0.15307949 0.42242303 0.37244261 1 9 O 0.15120607 0.92029502 0.37186661 1 10 O 0.31773352 0.17050958 0.37235679 1 11 O 0.31766636 0.66650858 0.37497274 1 12 O 0.65214318 0.33674895 0.36382266 2 13 Zn 0.65141383 0.83744690 0.36379075 2 14 Zn 0.98318129 0.33683087 0.36384598 2 15 Zn 0.98396453 0.83756333 0.36381622 2 16 Zn 0.31772565 0.33496781 0.36352666 2 17 Zn 0.31768950 0.84327217 0.36340321 2 18 Zn 0.48436057 0.08765172 0.36366904 2 19 Zn 0.49348417 0.58625421 0.36219034 2 20 Zn 0.15115874 0.08760861 0.36369314 2 21 Zn 0.14191894 0.58626245 0.36215143 2 22 Zn 0.81760204 0.08784652 0.36371456 2 23 Zn 0.81759303 0.58811595 0.36366391 2 24 Zn 0.65087864 0.32906501 0.32106131 1 25 O 0.65104557 0.82895808 0.32105765 1 26 O 0.98457019 0.32928241 0.32110705 1 27 O 0.98439901 0.82913291 0.32110409 1 28 O 0.31770392 0.32911500 0.32105588 1 29 O 0.31771459 0.82830772 0.32123356 1 30 O 0.48441288 0.08119771 0.32067982 1 31 O 0.48385721 0.58155267 0.32087535 1 32 O 0.15120835 0.08109937 0.32072492 1 33 O 0.15172489 0.58146939 0.32091956 1 34 O 0.81754133 0.08097923 0.32073144 1 35 O 0.81757966 0.58117066 0.32069764 1 36 O 0.81771917 0.41266579 0.30915796 2 37 Zn 0.81771626 0.91282484 0.30915546 2 38 Zn 0.15103182 0.41269342 0.30912831 2 39 Zn 0.15108560 0.91289727 0.30916033 2 40 Zn 0.48440602 0.41266142 0.30914325 2 41 Zn 0.48435210 0.91287814 0.30917283 2 42 Zn 0.65102339 0.16287248 0.30768993 2 43 Zn 0.65109751 0.66268879 0.30768723 2 44 Zn 0.31771094 0.16293059 0.30770003 2 45 Zn 0.31768756 0.66277129 0.30751246 2 46 Zn 0.98439344 0.16293832 0.30789448 2 47 Zn 0.98433095 0.66277355 0.30785445 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31611115 0.58039957 0.40898992 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 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 -8.1073 D Electric field for dipole correction = 0.000000 0.000000 0.002241 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117977.5324 -117976.3388 -117976.4383 1.0632 -5.1024 Dipole moment in unit cell = 0.0000 0.0000 27.6922 D Electric field for dipole correction = 0.000000 0.000000 -0.007654 Ry/Bohr/e siesta: 2 -118131.7491 -117964.8699 -117964.9136 3.7905 -1.0496 Dipole moment in unit cell = 0.0000 0.0000 -7.1442 D Electric field for dipole correction = 0.000000 0.000000 0.001975 Ry/Bohr/e siesta: 3 -117976.8178 -117976.3201 -117976.4710 0.8063 -5.0594 Dipole moment in unit cell = 0.0000 0.0000 -5.9964 D Electric field for dipole correction = 0.000000 0.000000 0.001657 Ry/Bohr/e siesta: 4 -117976.7692 -117976.2545 -117976.3170 0.1388 -5.0038 Dipole moment in unit cell = 0.0000 0.0000 -6.7446 D Electric field for dipole correction = 0.000000 0.000000 0.001864 Ry/Bohr/e siesta: 5 -117976.5724 -117976.2931 -117976.3873 0.1052 -5.0295 Dipole moment in unit cell = 0.0000 0.0000 -7.0942 D Electric field for dipole correction = 0.000000 0.000000 0.001961 Ry/Bohr/e siesta: 6 -117976.6269 -117976.3074 -117976.4129 0.4870 -5.0158 Dipole moment in unit cell = 0.0000 0.0000 -7.1797 D Electric field for dipole correction = 0.000000 0.000000 0.001984 Ry/Bohr/e siesta: 7 -117976.5710 -117976.2992 -117976.3838 0.2527 -4.9847 Dipole moment in unit cell = 0.0000 0.0000 -7.0725 D Electric field for dipole correction = 0.000000 0.000000 0.001955 Ry/Bohr/e siesta: 8 -117976.5519 -117976.2869 -117976.3845 0.0562 -4.9669 Dipole moment in unit cell = 0.0000 0.0000 -6.9716 D Electric field for dipole correction = 0.000000 0.000000 0.001927 Ry/Bohr/e siesta: 9 -117976.5544 -117976.2833 -117976.3879 0.0753 -4.9646 Dipole moment in unit cell = 0.0000 0.0000 -6.9308 D Electric field for dipole correction = 0.000000 0.000000 0.001916 Ry/Bohr/e siesta: 10 -117976.5424 -117976.2933 -117976.3968 0.0434 -4.9825 Dipole moment in unit cell = 0.0000 0.0000 -6.9106 D Electric field for dipole correction = 0.000000 0.000000 0.001910 Ry/Bohr/e siesta: 11 -117976.5405 -117976.2963 -117976.3989 0.0358 -4.9873 Dipole moment in unit cell = 0.0000 0.0000 -6.9209 D Electric field for dipole correction = 0.000000 0.000000 0.001913 Ry/Bohr/e siesta: 12 -117976.5352 -117976.3149 -117976.4170 0.0363 -4.9850 Dipole moment in unit cell = 0.0000 0.0000 -6.9532 D Electric field for dipole correction = 0.000000 0.000000 0.001922 Ry/Bohr/e siesta: 13 -117976.5396 -117976.3258 -117976.4257 0.0881 -4.9930 Dipole moment in unit cell = 0.0000 0.0000 -6.8492 D Electric field for dipole correction = 0.000000 0.000000 0.001893 Ry/Bohr/e siesta: 14 -117976.5348 -117976.3309 -117976.4290 0.0263 -4.9972 Dipole moment in unit cell = 0.0000 0.0000 -6.8417 D Electric field for dipole correction = 0.000000 0.000000 0.001891 Ry/Bohr/e siesta: 15 -117976.5330 -117976.3449 -117976.4459 0.0305 -5.0096 Dipole moment in unit cell = 0.0000 0.0000 -6.8206 D Electric field for dipole correction = 0.000000 0.000000 0.001885 Ry/Bohr/e siesta: 16 -117976.5320 -117976.3575 -117976.4577 0.0252 -5.0150 Dipole moment in unit cell = 0.0000 0.0000 -6.8154 D Electric field for dipole correction = 0.000000 0.000000 0.001884 Ry/Bohr/e siesta: 17 -117976.5301 -117976.3701 -117976.4708 0.0096 -5.0148 Dipole moment in unit cell = 0.0000 0.0000 -6.8096 D Electric field for dipole correction = 0.000000 0.000000 0.001882 Ry/Bohr/e siesta: 18 -117976.5299 -117976.3733 -117976.4750 0.0092 -5.0157 Dipole moment in unit cell = 0.0000 0.0000 -6.7998 D Electric field for dipole correction = 0.000000 0.000000 0.001879 Ry/Bohr/e siesta: 19 -117976.5279 -117976.4198 -117976.5214 0.0184 -5.0128 Dipole moment in unit cell = 0.0000 0.0000 -6.8062 D Electric field for dipole correction = 0.000000 0.000000 0.001881 Ry/Bohr/e siesta: 20 -117976.5278 -117976.4229 -117976.5249 0.0064 -5.0141 Dipole moment in unit cell = 0.0000 0.0000 -6.8202 D Electric field for dipole correction = 0.000000 0.000000 0.001885 Ry/Bohr/e siesta: 21 -117976.5275 -117976.4454 -117976.5473 0.0039 -5.0107 Dipole moment in unit cell = 0.0000 0.0000 -6.8199 D Electric field for dipole correction = 0.000000 0.000000 0.001885 Ry/Bohr/e siesta: 22 -117976.5274 -117976.4523 -117976.5542 0.0072 -5.0094 Dipole moment in unit cell = 0.0000 0.0000 -6.8241 D Electric field for dipole correction = 0.000000 0.000000 0.001886 Ry/Bohr/e siesta: 23 -117976.5272 -117976.4735 -117976.5754 0.0020 -5.0085 Dipole moment in unit cell = 0.0000 0.0000 -6.8209 D Electric field for dipole correction = 0.000000 0.000000 0.001885 Ry/Bohr/e siesta: 24 -117976.5272 -117976.4755 -117976.5773 0.0017 -5.0092 Dipole moment in unit cell = 0.0000 0.0000 -6.8102 D Electric field for dipole correction = 0.000000 0.000000 0.001882 Ry/Bohr/e siesta: 25 -117976.5272 -117976.4882 -117976.5900 0.0034 -5.0113 Dipole moment in unit cell = 0.0000 0.0000 -6.8088 D Electric field for dipole correction = 0.000000 0.000000 0.001882 Ry/Bohr/e siesta: 26 -117976.5272 -117976.4905 -117976.5924 0.0027 -5.0114 Dipole moment in unit cell = 0.0000 0.0000 -6.8027 D Electric field for dipole correction = 0.000000 0.000000 0.001880 Ry/Bohr/e siesta: 27 -117976.5273 -117976.4938 -117976.5958 0.0025 -5.0121 Dipole moment in unit cell = 0.0000 0.0000 -6.8032 D Electric field for dipole correction = 0.000000 0.000000 0.001880 Ry/Bohr/e siesta: 28 -117976.5273 -117976.4949 -117976.5968 0.0026 -5.0117 Dipole moment in unit cell = 0.0000 0.0000 -6.8015 D Electric field for dipole correction = 0.000000 0.000000 0.001880 Ry/Bohr/e siesta: 29 -117976.5273 -117976.4963 -117976.5981 0.0023 -5.0119 Dipole moment in unit cell = 0.0000 0.0000 -6.7902 D Electric field for dipole correction = 0.000000 0.000000 0.001877 Ry/Bohr/e siesta: 30 -117976.5275 -117976.5153 -117976.6172 0.0011 -5.0137 Dipole moment in unit cell = 0.0000 0.0000 -6.7869 D Electric field for dipole correction = 0.000000 0.000000 0.001876 Ry/Bohr/e siesta: 31 -117976.5275 -117976.5210 -117976.6228 0.0011 -5.0139 Dipole moment in unit cell = 0.0000 0.0000 -6.7947 D Electric field for dipole correction = 0.000000 0.000000 0.001878 Ry/Bohr/e siesta: 32 -117976.5274 -117976.5211 -117976.6229 0.0008 -5.0128 Dipole moment in unit cell = 0.0000 0.0000 -6.7949 D Electric field for dipole correction = 0.000000 0.000000 0.001878 Ry/Bohr/e siesta: 33 -117976.5274 -117976.5213 -117976.6230 0.0007 -5.0128 Dipole moment in unit cell = 0.0000 0.0000 -6.8004 D Electric field for dipole correction = 0.000000 0.000000 0.001880 Ry/Bohr/e siesta: 34 -117976.5273 -117976.5252 -117976.6270 0.0006 -5.0120 Dipole moment in unit cell = 0.0000 0.0000 -6.7985 D Electric field for dipole correction = 0.000000 0.000000 0.001879 Ry/Bohr/e siesta: 35 -117976.5274 -117976.5279 -117976.6297 0.0005 -5.0123 Dipole moment in unit cell = 0.0000 0.0000 -6.7980 D Electric field for dipole correction = 0.000000 0.000000 0.001879 Ry/Bohr/e siesta: 36 -117976.5273 -117976.5286 -117976.6304 0.0006 -5.0124 Dipole moment in unit cell = 0.0000 0.0000 -6.7977 D Electric field for dipole correction = 0.000000 0.000000 0.001879 Ry/Bohr/e siesta: 37 -117976.5273 -117976.5285 -117976.6303 0.0006 -5.0124 Dipole moment in unit cell = 0.0000 0.0000 -6.7936 D Electric field for dipole correction = 0.000000 0.000000 0.001878 Ry/Bohr/e siesta: 38 -117976.5273 -117976.5282 -117976.6299 0.0004 -5.0128 Dipole moment in unit cell = 0.0000 0.0000 -6.7937 D Electric field for dipole correction = 0.000000 0.000000 0.001878 Ry/Bohr/e siesta: E_KS(eV) = -117976.5282 siesta: Atomic forces (eV/Ang): 1 -0.057866 -0.172660 0.669160 2 0.307685 0.131220 0.328336 3 0.030590 -0.031842 0.198067 4 -0.581790 0.386346 0.477824 5 -0.040718 -0.028237 0.194399 6 0.556332 0.378498 0.470843 7 -0.003113 0.142565 0.269937 8 0.001140 0.051556 0.231196 9 0.065803 -0.157064 0.681673 10 -0.305066 0.134263 0.326656 11 0.003708 -0.245404 0.250994 12 -0.004470 -0.426931 1.399946 13 -0.314178 0.126308 0.118079 14 -0.030083 -0.040324 0.055009 15 0.325951 0.124082 0.120773 16 0.033070 -0.054742 0.057224 17 -0.004042 0.146356 -0.035289 18 -0.000488 -0.498360 0.110364 19 0.044616 -0.005677 0.051672 20 -0.161913 0.180221 -0.552023 21 -0.047286 -0.010314 0.051507 22 0.176226 0.154403 -0.563637 23 0.010077 -0.029478 0.034615 24 0.010905 0.020287 0.092376 25 -0.045809 0.039155 0.100600 26 -0.022911 -0.050103 0.040442 27 0.049312 0.039429 0.103837 28 0.024583 -0.045498 0.040557 29 -0.003356 0.037750 0.019558 30 -0.003333 -0.125871 0.128997 31 -0.019937 -0.017695 0.023589 32 -0.052889 -0.019879 -0.231156 33 0.011563 -0.015386 0.024599 34 0.044898 -0.020140 -0.252137 35 0.004745 0.002660 0.025381 36 0.003831 -0.030882 0.041318 37 -0.004781 0.029387 -0.034785 38 -0.002097 -0.009109 -0.030144 39 0.010930 -0.022513 -0.116873 40 -0.019299 -0.004446 -0.042890 41 -0.009491 -0.010497 -0.115062 42 0.017763 0.003136 -0.040901 43 0.006815 0.000556 -0.020613 44 0.055350 0.092062 -0.106344 45 0.002392 -0.017225 -0.037491 46 0.007956 0.056696 -0.134547 47 -0.005890 -0.015597 -0.026626 48 -0.058562 0.069139 -0.107392 49 -0.001764 0.005728 -0.031694 50 -0.002430 -0.007395 -0.031210 51 0.004430 0.028558 -0.012111 52 0.011007 -0.008207 -0.014181 53 -0.002358 0.025575 -0.013951 54 -0.007351 -0.014959 -0.016366 55 0.000398 0.007790 -0.029728 56 -0.017019 0.003273 0.003260 57 -0.006824 0.002615 -0.074652 58 0.013634 -0.008671 -0.045285 59 -0.000084 0.010621 -0.038654 60 0.000241 0.002745 -0.066517 61 -0.006554 -0.003048 0.072131 62 -0.003709 -0.024305 0.071450 63 0.004122 -0.004842 0.066299 64 0.013865 -0.022958 0.038161 65 0.011044 -0.006557 0.074338 66 -0.003049 -0.022703 0.047386 67 -0.002433 -0.010181 -0.031042 68 -0.001681 0.018540 -0.042315 69 -0.001918 -0.010979 -0.018619 70 0.001379 0.004216 -0.025442 71 0.008089 -0.002974 -0.028155 72 0.003155 0.013043 -0.032677 73 0.000682 0.007507 -0.048014 74 -0.001225 0.013181 -0.044948 75 0.002536 0.008596 -0.045181 76 0.002060 0.013688 -0.036632 77 0.001190 0.007845 -0.050737 78 0.004013 0.011522 -0.046761 79 0.000574 -0.000159 -0.010008 80 0.000614 -0.006182 -0.003555 81 0.000892 -0.002035 -0.014858 82 -0.000456 -0.003084 -0.006671 83 0.001191 -0.002648 -0.008268 84 0.001346 -0.005720 0.000925 85 0.001565 0.035540 0.096444 86 0.000089 0.033476 0.094229 87 -0.002452 0.040827 0.102725 88 -0.003998 0.033119 0.095873 89 -0.001221 0.033708 0.102288 90 0.000936 0.032813 0.099377 91 0.000325 -0.016334 -0.089768 92 -0.001042 -0.016645 -0.099888 93 0.000867 -0.016762 -0.094601 94 0.001294 -0.019596 -0.100784 95 -0.002119 -0.019040 -0.098067 96 -0.000768 -0.011850 -0.097016 97 0.000319 0.021502 0.153182 98 0.001097 0.021864 0.155752 99 -0.000501 0.022063 0.154444 100 0.000404 0.022425 0.154927 101 0.000689 0.020952 0.154319 102 0.000117 0.021837 0.155440 103 0.002026 -0.017012 0.013996 104 0.002073 -0.018264 0.015025 105 -0.001065 -0.016573 0.012437 106 -0.000850 -0.017978 0.012922 107 -0.000553 -0.015518 0.013413 108 -0.000051 -0.017263 0.016373 109 -0.000308 -0.169692 -0.168713 110 0.000471 -0.169939 -0.170033 111 0.000216 -0.168765 -0.168927 112 -0.000521 -0.169375 -0.169541 113 -0.000981 -0.168158 -0.170100 114 -0.000879 -0.169916 -0.169707 115 -0.000374 0.070142 -0.202448 116 -0.001184 0.070189 -0.202393 117 -0.000352 0.069781 -0.201302 118 -0.000640 0.068406 -0.203385 119 0.000420 0.067234 -0.202969 120 -0.000048 0.070043 -0.202205 121 -0.000055 0.066672 -0.342043 122 -0.000337 0.066571 -0.339421 123 0.000008 0.067548 -0.336531 124 0.000256 0.067569 -0.336205 125 -0.000083 0.066034 -0.349934 126 0.000286 0.065242 -0.350761 127 -0.000010 -0.030128 -0.205239 128 -0.000017 -0.030597 -0.207606 129 0.000037 -0.030967 -0.210184 130 -0.000042 -0.031016 -0.209807 131 -0.000014 -0.029010 -0.196936 132 -0.000009 -0.028986 -0.195996 133 0.022378 0.079797 -1.024435 ---------------------------------------- Tot 0.049877 0.093612 -1.716447 ---------------------------------------- Max 1.399946 Res 0.157679 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.399946 constrained Stress-tensor-Voigt (kbar): -25.29 -23.60 -15.28 0.02 -0.15 -0.01 (Free)E + p*V (eV/cell) -117905.8499 Target enthalpy (eV/cell) -117976.6299 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.747 1.856 -0.032 1.654 1.847 1.679 -0.077 -0.126 -0.083 0.007 0.006 0.004 0.006 0.007 2 6.767 1.843 -0.028 1.657 1.917 1.645 -0.080 -0.141 -0.075 0.007 0.006 0.004 0.006 0.007 3 6.748 1.845 -0.026 1.637 1.917 1.636 -0.076 -0.139 -0.076 0.007 0.006 0.004 0.006 0.007 4 6.771 1.844 -0.029 1.642 1.908 1.672 -0.079 -0.141 -0.077 0.007 0.006 0.004 0.006 0.007 5 6.747 1.846 -0.026 1.637 1.916 1.636 -0.076 -0.139 -0.076 0.007 0.006 0.004 0.006 0.007 6 6.770 1.844 -0.029 1.642 1.907 1.672 -0.079 -0.141 -0.077 0.007 0.006 0.004 0.006 0.007 7 6.757 1.843 -0.027 1.625 1.923 1.656 -0.077 -0.141 -0.076 0.007 0.006 0.004 0.006 0.007 8 6.753 1.844 -0.027 1.632 1.915 1.651 -0.077 -0.139 -0.076 0.007 0.006 0.004 0.006 0.007 9 6.745 1.856 -0.032 1.654 1.844 1.680 -0.077 -0.125 -0.083 0.007 0.006 0.004 0.006 0.007 10 6.767 1.843 -0.028 1.657 1.917 1.645 -0.080 -0.141 -0.075 0.007 0.006 0.004 0.006 0.007 11 6.753 1.845 -0.027 1.653 1.911 1.632 -0.076 -0.138 -0.076 0.007 0.006 0.004 0.006 0.007 12 6.762 1.852 -0.038 1.743 1.737 1.720 -0.101 -0.088 -0.095 0.008 0.006 0.006 0.004 0.006 25 6.816 1.859 -0.043 1.760 1.769 1.754 -0.104 -0.112 -0.101 0.007 0.008 0.006 0.008 0.007 26 6.813 1.859 -0.043 1.757 1.767 1.754 -0.103 -0.112 -0.102 0.007 0.008 0.006 0.008 0.007 27 6.817 1.859 -0.044 1.760 1.770 1.754 -0.104 -0.112 -0.102 0.007 0.008 0.006 0.008 0.007 28 6.813 1.859 -0.043 1.757 1.767 1.754 -0.103 -0.112 -0.102 0.007 0.008 0.006 0.008 0.007 29 6.819 1.859 -0.044 1.761 1.772 1.754 -0.104 -0.112 -0.102 0.007 0.008 0.006 0.008 0.007 30 6.823 1.858 -0.044 1.764 1.771 1.759 -0.105 -0.112 -0.104 0.007 0.008 0.006 0.008 0.007 31 6.812 1.859 -0.043 1.759 1.767 1.751 -0.103 -0.112 -0.101 0.007 0.008 0.006 0.008 0.007 32 6.830 1.858 -0.045 1.768 1.772 1.763 -0.107 -0.111 -0.105 0.007 0.009 0.006 0.008 0.007 33 6.813 1.859 -0.043 1.759 1.767 1.751 -0.103 -0.112 -0.101 0.007 0.008 0.006 0.008 0.007 34 6.831 1.858 -0.045 1.768 1.773 1.763 -0.107 -0.111 -0.105 0.007 0.009 0.006 0.008 0.007 35 6.811 1.859 -0.043 1.756 1.765 1.753 -0.102 -0.112 -0.101 0.007 0.008 0.006 0.008 0.007 36 6.815 1.858 -0.043 1.755 1.772 1.753 -0.103 -0.113 -0.101 0.007 0.008 0.006 0.008 0.007 49 6.822 1.854 -0.042 1.767 1.757 1.765 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 50 6.821 1.855 -0.041 1.768 1.754 1.766 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 51 6.823 1.854 -0.042 1.767 1.758 1.765 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 52 6.822 1.854 -0.042 1.768 1.756 1.765 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 53 6.823 1.854 -0.042 1.767 1.758 1.765 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 54 6.822 1.854 -0.042 1.768 1.756 1.765 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 55 6.824 1.856 -0.042 1.765 1.761 1.766 -0.105 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 56 6.824 1.855 -0.042 1.765 1.762 1.766 -0.105 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 57 6.823 1.855 -0.042 1.765 1.760 1.766 -0.105 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 58 6.824 1.855 -0.042 1.765 1.761 1.766 -0.105 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 59 6.824 1.856 -0.042 1.765 1.762 1.765 -0.105 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 60 6.827 1.855 -0.043 1.767 1.763 1.767 -0.105 -0.108 -0.105 0.007 0.008 0.006 0.008 0.007 73 6.829 1.855 -0.043 1.770 1.763 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.829 1.855 -0.043 1.770 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.770 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.830 1.855 -0.043 1.770 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 77 6.829 1.855 -0.043 1.770 1.763 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.829 1.855 -0.043 1.771 1.763 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 79 6.816 1.855 -0.041 1.765 1.748 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.816 1.855 -0.041 1.765 1.748 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.816 1.855 -0.041 1.765 1.747 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.123 0.306 0.257 1.954 1.975 1.961 1.977 1.949 0.011 0.009 0.011 0.009 0.011 0.232 0.234 0.229 14 11.116 0.298 0.260 1.953 1.976 1.959 1.975 1.947 0.011 0.009 0.011 0.009 0.011 0.230 0.235 0.232 15 11.123 0.306 0.257 1.954 1.975 1.961 1.977 1.949 0.011 0.009 0.011 0.009 0.011 0.232 0.234 0.229 16 11.116 0.298 0.260 1.953 1.976 1.959 1.975 1.947 0.011 0.009 0.011 0.009 0.011 0.230 0.235 0.232 17 11.126 0.289 0.270 1.953 1.971 1.961 1.978 1.954 0.010 0.009 0.010 0.008 0.010 0.236 0.238 0.228 18 11.128 0.304 0.257 1.957 1.979 1.964 1.974 1.961 0.009 0.007 0.009 0.008 0.009 0.215 0.235 0.238 19 11.116 0.298 0.261 1.949 1.975 1.960 1.974 1.951 0.011 0.009 0.011 0.009 0.011 0.231 0.235 0.230 20 11.132 0.236 0.318 1.963 1.975 1.959 1.973 1.961 0.009 0.008 0.008 0.007 0.009 0.234 0.244 0.228 21 11.116 0.298 0.261 1.948 1.975 1.960 1.974 1.951 0.011 0.009 0.011 0.009 0.011 0.231 0.235 0.231 22 11.132 0.233 0.321 1.963 1.975 1.958 1.973 1.961 0.009 0.008 0.008 0.007 0.009 0.234 0.245 0.229 23 11.110 0.295 0.264 1.949 1.974 1.959 1.974 1.946 0.011 0.010 0.012 0.010 0.012 0.230 0.235 0.231 24 11.127 0.303 0.258 1.959 1.975 1.962 1.976 1.947 0.010 0.009 0.010 0.008 0.011 0.230 0.235 0.233 37 11.155 0.316 0.249 1.972 1.979 1.971 1.979 1.970 0.006 0.005 0.007 0.005 0.007 0.231 0.225 0.233 38 11.152 0.313 0.251 1.971 1.979 1.970 1.979 1.970 0.007 0.005 0.007 0.006 0.007 0.232 0.225 0.232 39 11.153 0.311 0.252 1.971 1.979 1.971 1.979 1.971 0.006 0.005 0.007 0.005 0.007 0.230 0.225 0.233 40 11.155 0.316 0.249 1.971 1.979 1.971 1.979 1.971 0.006 0.005 0.007 0.005 0.007 0.232 0.225 0.231 41 11.153 0.311 0.251 1.971 1.979 1.971 1.979 1.971 0.006 0.005 0.007 0.005 0.007 0.230 0.225 0.233 42 11.155 0.316 0.249 1.971 1.979 1.971 1.979 1.971 0.006 0.005 0.007 0.005 0.007 0.232 0.225 0.231 43 11.154 0.315 0.249 1.972 1.978 1.970 1.978 1.971 0.006 0.006 0.008 0.006 0.007 0.231 0.224 0.234 44 11.155 0.313 0.251 1.973 1.978 1.971 1.978 1.971 0.006 0.005 0.007 0.006 0.007 0.231 0.225 0.233 45 11.154 0.314 0.250 1.972 1.978 1.970 1.978 1.972 0.006 0.006 0.007 0.006 0.007 0.231 0.224 0.234 46 11.145 0.300 0.255 1.973 1.979 1.970 1.978 1.972 0.006 0.005 0.007 0.006 0.006 0.231 0.223 0.232 47 11.153 0.315 0.249 1.972 1.978 1.970 1.978 1.971 0.006 0.006 0.007 0.006 0.007 0.231 0.224 0.233 48 11.154 0.312 0.252 1.973 1.978 1.971 1.978 1.971 0.006 0.005 0.007 0.006 0.007 0.231 0.225 0.233 61 11.166 0.321 0.243 1.975 1.979 1.972 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 62 11.166 0.321 0.243 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 63 11.165 0.321 0.244 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 64 11.165 0.320 0.244 1.975 1.979 1.972 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 65 11.166 0.322 0.243 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 66 11.166 0.320 0.244 1.975 1.979 1.972 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 67 11.170 0.337 0.234 1.975 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.227 0.230 68 11.170 0.337 0.234 1.975 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.227 0.231 69 11.170 0.338 0.234 1.975 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.227 0.230 70 11.170 0.338 0.234 1.975 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.227 0.231 71 11.170 0.337 0.234 1.975 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.227 0.230 72 11.170 0.337 0.234 1.975 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.227 0.231 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 87 11.169 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.169 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.169 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.006 0.008 0.006 0.006 0.228 0.228 0.228 92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.006 0.008 0.006 0.006 0.228 0.228 0.228 93 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.006 0.008 0.006 0.006 0.228 0.228 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.006 0.008 0.006 0.006 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.006 0.008 0.006 0.006 0.228 0.228 0.228 96 11.183 0.371 0.214 1.977 1.978 1.974 1.977 1.977 0.005 0.006 0.008 0.006 0.006 0.228 0.228 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.486 1.594 0.008 0.164 0.292 0.141 0.028 0.044 0.016 0.035 0.044 0.044 0.051 0.025 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 233 MB siesta: ============================== Begin CG move = 3 ============================== outcoor: Atomic coordinates (fractional): 0.48099371 0.42350141 0.37306169 1 1 O 0.48409584 0.91999254 0.37211218 1 2 O 0.98430115 0.17045868 0.37249747 1 3 O 0.98599881 0.67017402 0.37277999 1 4 O 0.65115393 0.17049781 0.37258578 1 5 O 0.64949389 0.67022587 0.37285792 1 6 O 0.81767741 0.42052487 0.37211323 1 7 O 0.81765480 0.92079309 0.37203754 1 8 O 0.15448124 0.42354623 0.37315545 1 9 O 0.15133351 0.91995706 0.37217953 1 10 O 0.31771854 0.17053545 0.37261511 1 11 O 0.31760163 0.66379127 0.37704352 1 12 O 0.65292073 0.33650396 0.36391511 2 13 Zn 0.65169052 0.83768981 0.36386842 2 14 Zn 0.98238586 0.33658451 0.36394802 2 15 Zn 0.98370640 0.83782777 0.36389411 2 16 Zn 0.31775137 0.33349676 0.36341787 2 17 Zn 0.31768837 0.84749587 0.36320637 2 18 Zn 0.48432383 0.08751918 0.36373708 2 19 Zn 0.49970317 0.58515560 0.36124408 2 20 Zn 0.15119371 0.08749288 0.36377430 2 21 Zn 0.13563111 0.58521870 0.36117502 2 22 Zn 0.81756952 0.08789638 0.36380762 2 23 Zn 0.81755318 0.58833993 0.36372848 2 24 Zn 0.65075095 0.32911767 0.32100536 1 25 O 0.65103435 0.82897133 0.32100366 1 26 O 0.98469431 0.32930821 0.32103723 1 27 O 0.98439687 0.82908850 0.32103472 1 28 O 0.31768054 0.32918469 0.32099191 1 29 O 0.31769154 0.82781000 0.32128476 1 30 O 0.48442296 0.08122543 0.32060779 1 31 O 0.48346028 0.58182043 0.32093957 1 32 O 0.15118012 0.08113461 0.32064261 1 33 O 0.15210033 0.58175050 0.32097186 1 34 O 0.81757018 0.08094252 0.32065532 1 35 O 0.81761804 0.58122919 0.32061315 1 36 O 0.81774760 0.41252377 0.30917784 2 37 Zn 0.81773700 0.91281078 0.30917193 2 38 Zn 0.15099675 0.41258081 0.30913644 2 39 Zn 0.15109187 0.91292906 0.30918772 2 40 Zn 0.48440759 0.41251312 0.30914146 2 41 Zn 0.48431313 0.91287976 0.30919110 2 42 Zn 0.65101323 0.16276793 0.30770349 2 43 Zn 0.65114075 0.66245664 0.30770927 2 44 Zn 0.31767957 0.16285390 0.30771912 2 45 Zn 0.31764267 0.66259299 0.30739047 2 46 Zn 0.98441032 0.16288858 0.30789614 2 47 Zn 0.98429745 0.66261443 0.30787761 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31619664 0.58127013 0.40846544 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 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 -8.0660 D Electric field for dipole correction = 0.000000 0.000000 0.002229 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117977.6766 -117976.4562 -117976.5580 1.0295 -5.1466 Dipole moment in unit cell = 0.0000 0.0000 25.1562 D Electric field for dipole correction = 0.000000 0.000000 -0.006953 Ry/Bohr/e siesta: 2 -118100.8010 -117966.6721 -117966.7193 2.1494 -1.3481 Dipole moment in unit cell = 0.0000 0.0000 -7.0384 D Electric field for dipole correction = 0.000000 0.000000 0.001945 Ry/Bohr/e siesta: 3 -117976.9659 -117976.4416 -117976.5766 0.8136 -5.0883 Dipole moment in unit cell = 0.0000 0.0000 -6.1021 D Electric field for dipole correction = 0.000000 0.000000 0.001687 Ry/Bohr/e siesta: 4 -117976.7711 -117976.3944 -117976.4618 0.1798 -5.0324 Dipole moment in unit cell = 0.0000 0.0000 -6.9876 D Electric field for dipole correction = 0.000000 0.000000 0.001931 Ry/Bohr/e siesta: 5 -117976.8115 -117976.4332 -117976.5364 0.6987 -5.0419 Dipole moment in unit cell = 0.0000 0.0000 -7.1881 D Electric field for dipole correction = 0.000000 0.000000 0.001987 Ry/Bohr/e siesta: 6 -117976.6513 -117976.4154 -117976.4828 0.2880 -4.9545 Dipole moment in unit cell = 0.0000 0.0000 -7.1576 D Electric field for dipole correction = 0.000000 0.000000 0.001978 Ry/Bohr/e siesta: 7 -117976.6385 -117976.4128 -117976.5046 0.2185 -4.9521 Dipole moment in unit cell = 0.0000 0.0000 -6.9164 D Electric field for dipole correction = 0.000000 0.000000 0.001912 Ry/Bohr/e siesta: 8 -117976.6230 -117976.4137 -117976.5096 0.1983 -4.9783 Dipole moment in unit cell = 0.0000 0.0000 -6.9251 D Electric field for dipole correction = 0.000000 0.000000 0.001914 Ry/Bohr/e siesta: 9 -117976.6354 -117976.4180 -117976.5135 0.2844 -4.9817 Dipole moment in unit cell = 0.0000 0.0000 -6.9248 D Electric field for dipole correction = 0.000000 0.000000 0.001914 Ry/Bohr/e siesta: 10 -117976.6144 -117976.4116 -117976.5002 0.1271 -4.9650 Dipole moment in unit cell = 0.0000 0.0000 -6.9625 D Electric field for dipole correction = 0.000000 0.000000 0.001924 Ry/Bohr/e siesta: 11 -117976.6075 -117976.4082 -117976.5049 0.0355 -4.9537 Dipole moment in unit cell = 0.0000 0.0000 -6.8377 D Electric field for dipole correction = 0.000000 0.000000 0.001890 Ry/Bohr/e siesta: 12 -117976.6034 -117976.4063 -117976.5078 0.0559 -4.9567 Dipole moment in unit cell = 0.0000 0.0000 -6.7993 D Electric field for dipole correction = 0.000000 0.000000 0.001879 Ry/Bohr/e siesta: 13 -117976.6150 -117976.4176 -117976.5199 0.1247 -4.9809 Dipole moment in unit cell = 0.0000 0.0000 -6.7742 D Electric field for dipole correction = 0.000000 0.000000 0.001872 Ry/Bohr/e siesta: 14 -117976.6109 -117976.4196 -117976.5120 0.0925 -4.9837 Dipole moment in unit cell = 0.0000 0.0000 -6.6773 D Electric field for dipole correction = 0.000000 0.000000 0.001846 Ry/Bohr/e siesta: 15 -117976.6030 -117976.4279 -117976.5222 0.0257 -4.9942 Dipole moment in unit cell = 0.0000 0.0000 -6.7119 D Electric field for dipole correction = 0.000000 0.000000 0.001855 Ry/Bohr/e siesta: 16 -117976.5994 -117976.4412 -117976.5389 0.0121 -4.9913 Dipole moment in unit cell = 0.0000 0.0000 -6.6780 D Electric field for dipole correction = 0.000000 0.000000 0.001846 Ry/Bohr/e siesta: 17 -117976.5969 -117976.4641 -117976.5623 0.0139 -4.9998 Dipole moment in unit cell = 0.0000 0.0000 -6.6708 D Electric field for dipole correction = 0.000000 0.000000 0.001844 Ry/Bohr/e siesta: 18 -117976.5980 -117976.4679 -117976.5674 0.0276 -5.0025 Dipole moment in unit cell = 0.0000 0.0000 -6.6819 D Electric field for dipole correction = 0.000000 0.000000 0.001847 Ry/Bohr/e siesta: 19 -117976.5959 -117976.5060 -117976.6043 0.0071 -4.9996 Dipole moment in unit cell = 0.0000 0.0000 -6.6824 D Electric field for dipole correction = 0.000000 0.000000 0.001847 Ry/Bohr/e siesta: 20 -117976.5958 -117976.5148 -117976.6140 0.0095 -4.9993 Dipole moment in unit cell = 0.0000 0.0000 -6.6904 D Electric field for dipole correction = 0.000000 0.000000 0.001849 Ry/Bohr/e siesta: 21 -117976.5948 -117976.5434 -117976.6426 0.0035 -4.9958 Dipole moment in unit cell = 0.0000 0.0000 -6.6886 D Electric field for dipole correction = 0.000000 0.000000 0.001849 Ry/Bohr/e siesta: 22 -117976.5947 -117976.5510 -117976.6508 0.0054 -4.9959 Dipole moment in unit cell = 0.0000 0.0000 -6.6791 D Electric field for dipole correction = 0.000000 0.000000 0.001846 Ry/Bohr/e siesta: 23 -117976.5947 -117976.5649 -117976.6648 0.0026 -4.9973 Dipole moment in unit cell = 0.0000 0.0000 -6.6786 D Electric field for dipole correction = 0.000000 0.000000 0.001846 Ry/Bohr/e siesta: 24 -117976.5947 -117976.5669 -117976.6667 0.0038 -4.9976 Dipole moment in unit cell = 0.0000 0.0000 -6.6750 D Electric field for dipole correction = 0.000000 0.000000 0.001845 Ry/Bohr/e siesta: 25 -117976.5947 -117976.5706 -117976.6704 0.0034 -4.9981 Dipole moment in unit cell = 0.0000 0.0000 -6.6511 D Electric field for dipole correction = 0.000000 0.000000 0.001838 Ry/Bohr/e siesta: 26 -117976.5948 -117976.5825 -117976.6824 0.0028 -5.0011 Dipole moment in unit cell = 0.0000 0.0000 -6.6494 D Electric field for dipole correction = 0.000000 0.000000 0.001838 Ry/Bohr/e siesta: 27 -117976.5947 -117976.5841 -117976.6840 0.0026 -5.0013 Dipole moment in unit cell = 0.0000 0.0000 -6.6477 D Electric field for dipole correction = 0.000000 0.000000 0.001837 Ry/Bohr/e siesta: 28 -117976.5949 -117976.5903 -117976.6903 0.0013 -5.0017 Dipole moment in unit cell = 0.0000 0.0000 -6.6492 D Electric field for dipole correction = 0.000000 0.000000 0.001838 Ry/Bohr/e siesta: 29 -117976.5949 -117976.5919 -117976.6917 0.0013 -5.0014 Dipole moment in unit cell = 0.0000 0.0000 -6.6596 D Electric field for dipole correction = 0.000000 0.000000 0.001841 Ry/Bohr/e siesta: 30 -117976.5948 -117976.5978 -117976.6977 0.0009 -5.0001 Dipole moment in unit cell = 0.0000 0.0000 -6.6595 D Electric field for dipole correction = 0.000000 0.000000 0.001841 Ry/Bohr/e siesta: 31 -117976.5948 -117976.5983 -117976.6981 0.0009 -5.0001 Dipole moment in unit cell = 0.0000 0.0000 -6.6596 D Electric field for dipole correction = 0.000000 0.000000 0.001841 Ry/Bohr/e siesta: 32 -117976.5949 -117976.5976 -117976.6974 0.0008 -5.0001 Dipole moment in unit cell = 0.0000 0.0000 -6.6600 D Electric field for dipole correction = 0.000000 0.000000 0.001841 Ry/Bohr/e siesta: 33 -117976.5949 -117976.5968 -117976.6966 0.0007 -5.0000 Dipole moment in unit cell = 0.0000 0.0000 -6.6603 D Electric field for dipole correction = 0.000000 0.000000 0.001841 Ry/Bohr/e siesta: 34 -117976.5948 -117976.5964 -117976.6962 0.0007 -5.0000 Dipole moment in unit cell = 0.0000 0.0000 -6.6600 D Electric field for dipole correction = 0.000000 0.000000 0.001841 Ry/Bohr/e siesta: 35 -117976.5948 -117976.5960 -117976.6959 0.0008 -5.0000 Dipole moment in unit cell = 0.0000 0.0000 -6.6593 D Electric field for dipole correction = 0.000000 0.000000 0.001841 Ry/Bohr/e siesta: 36 -117976.5948 -117976.5957 -117976.6955 0.0008 -5.0001 Dipole moment in unit cell = 0.0000 0.0000 -6.6575 D Electric field for dipole correction = 0.000000 0.000000 0.001840 Ry/Bohr/e siesta: 37 -117976.5949 -117976.5962 -117976.6960 0.0007 -5.0003 Dipole moment in unit cell = 0.0000 0.0000 -6.6563 D Electric field for dipole correction = 0.000000 0.000000 0.001840 Ry/Bohr/e siesta: 38 -117976.5948 -117976.5963 -117976.6961 0.0007 -5.0004 Dipole moment in unit cell = 0.0000 0.0000 -6.6561 D Electric field for dipole correction = 0.000000 0.000000 0.001840 Ry/Bohr/e siesta: 39 -117976.5947 -117976.5966 -117976.6964 0.0007 -5.0005 Dipole moment in unit cell = 0.0000 0.0000 -6.6585 D Electric field for dipole correction = 0.000000 0.000000 0.001840 Ry/Bohr/e siesta: 40 -117976.5947 -117976.5967 -117976.6965 0.0003 -5.0002 Dipole moment in unit cell = 0.0000 0.0000 -6.6578 D Electric field for dipole correction = 0.000000 0.000000 0.001840 Ry/Bohr/e siesta: E_KS(eV) = -117976.5958 siesta: Atomic forces (eV/Ang): 1 0.043846 -0.325198 0.678718 2 0.531771 0.250341 0.320606 3 0.059310 -0.046975 0.162270 4 -1.073376 0.714197 0.641154 5 -0.080912 -0.045291 0.168141 6 1.021769 0.693365 0.636203 7 -0.008680 0.266525 0.223409 8 0.000433 0.085610 0.188775 9 -0.032718 -0.295296 0.696432 10 -0.528575 0.255262 0.318370 11 0.008290 -0.420677 0.257874 12 0.004424 0.078916 0.211928 13 -0.566292 0.197302 0.131478 14 -0.096254 -0.112135 0.035032 15 0.593544 0.185574 0.131397 16 0.098690 -0.134214 0.037903 17 -0.009958 0.349403 0.038105 18 -0.000854 -1.157146 0.205473 19 0.084434 0.019237 0.038958 20 -1.106095 0.036272 0.014284 21 -0.092699 0.014312 0.028474 22 1.123281 -0.007625 0.046953 23 0.019623 -0.051877 -0.011372 24 0.025456 -0.019528 0.120573 25 -0.055314 0.057079 0.202843 26 -0.037117 -0.090002 0.107250 27 0.060891 0.063421 0.217661 28 0.041601 -0.073276 0.119268 29 -0.002551 0.052767 0.074336 30 -0.002368 -0.112283 0.161141 31 -0.036285 -0.037459 0.095842 32 -0.059861 -0.077976 -0.532657 33 0.023729 -0.033809 0.104118 34 0.052367 -0.081389 -0.566430 35 0.003013 0.008343 0.098789 36 0.001272 -0.061137 0.137681 37 -0.010362 0.051654 -0.073590 38 -0.009835 -0.003659 -0.063297 39 0.020541 -0.025555 -0.200224 40 -0.030433 -0.009125 -0.090617 41 -0.014069 -0.008988 -0.186600 42 0.032227 0.002533 -0.081711 43 0.014347 0.022432 -0.046378 44 0.086148 0.194704 -0.201072 45 0.011481 -0.014024 -0.079040 46 0.018490 0.127359 -0.124407 47 -0.013532 -0.012889 -0.046816 48 -0.094190 0.153863 -0.212717 49 -0.002111 0.006635 -0.026781 50 -0.002730 -0.011331 -0.034791 51 0.010636 0.046799 0.009510 52 0.020920 -0.018267 -0.003218 53 -0.008308 0.043805 0.005513 54 -0.017136 -0.025010 -0.006926 55 -0.001503 0.010923 -0.030927 56 -0.031326 -0.006616 0.024070 57 -0.005240 0.006032 -0.080766 58 0.027905 -0.018779 -0.025787 59 0.000182 0.016246 -0.038339 60 0.000514 -0.005954 -0.066870 61 -0.006802 -0.002798 0.076449 62 -0.003224 -0.030002 0.072050 63 0.004711 -0.001055 0.070680 64 0.028742 -0.028914 0.015494 65 0.010663 -0.003734 0.078819 66 -0.018496 -0.029189 0.024683 67 -0.003059 -0.019953 -0.033574 68 -0.002371 0.038443 -0.052724 69 -0.009118 -0.015833 -0.018161 70 -0.002166 0.009477 -0.021422 71 0.015902 -0.008558 -0.027523 72 0.007406 0.018310 -0.028794 73 0.000692 0.006771 -0.051641 74 -0.001312 0.014827 -0.045180 75 0.002294 0.007127 -0.047954 76 -0.000134 0.015567 -0.033592 77 0.001433 0.006500 -0.053599 78 0.006321 0.013398 -0.044034 79 0.000666 0.001485 -0.010986 80 0.000746 -0.009644 -0.000820 81 0.002070 -0.000858 -0.017257 82 0.000256 -0.004456 -0.007176 83 -0.000064 -0.001428 -0.010531 84 0.000482 -0.007139 0.000714 85 0.001320 0.035738 0.098387 86 -0.000640 0.033430 0.094255 87 -0.002492 0.041001 0.104712 88 -0.004099 0.032723 0.092243 89 -0.000931 0.033878 0.104288 90 0.001770 0.032738 0.099271 91 0.000037 -0.018130 -0.089252 92 -0.002012 -0.015013 -0.099387 93 0.000912 -0.018080 -0.092885 94 0.001380 -0.018164 -0.099751 95 -0.001878 -0.020927 -0.097677 96 0.000105 -0.010222 -0.096658 97 0.000333 0.021406 0.152475 98 0.001131 0.021949 0.155679 99 -0.000419 0.021933 0.153510 100 0.000538 0.022357 0.154801 101 0.000597 0.020804 0.153388 102 -0.000046 0.021774 0.155357 103 0.002000 -0.016721 0.013235 104 0.002048 -0.018509 0.014637 105 -0.001138 -0.016154 0.011747 106 -0.001003 -0.018154 0.012814 107 -0.000492 -0.015109 0.012693 108 0.000119 -0.017446 0.016246 109 -0.000201 -0.169550 -0.168408 110 0.000456 -0.170183 -0.170086 111 0.000100 -0.168633 -0.168622 112 -0.000521 -0.169623 -0.169570 113 -0.000975 -0.168067 -0.169760 114 -0.000858 -0.170122 -0.169647 115 -0.000411 0.070215 -0.202195 116 -0.001288 0.070226 -0.202451 117 -0.000316 0.069848 -0.201061 118 -0.000527 0.068447 -0.203462 119 0.000413 0.067352 -0.202787 120 -0.000057 0.069971 -0.202381 121 -0.000077 0.066669 -0.342018 122 -0.000304 0.066611 -0.339311 123 0.000002 0.067603 -0.336543 124 0.000251 0.067577 -0.336114 125 -0.000041 0.066052 -0.349919 126 0.000289 0.065303 -0.350675 127 -0.000013 -0.030145 -0.205338 128 -0.000007 -0.030615 -0.207667 129 0.000037 -0.030977 -0.210278 130 -0.000042 -0.031046 -0.209857 131 -0.000010 -0.029027 -0.197034 132 -0.000017 -0.029003 -0.196058 133 -0.005670 -0.525049 -0.661802 ---------------------------------------- Tot 0.033442 -0.133293 -1.455796 ---------------------------------------- Max 1.157146 Res 0.195714 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.157146 constrained Stress-tensor-Voigt (kbar): -25.24 -23.43 -15.63 0.03 0.07 0.01 (Free)E + p*V (eV/cell) -117905.7844 Target enthalpy (eV/cell) -117976.6957 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.734 1.860 -0.032 1.656 1.819 1.684 -0.076 -0.122 -0.083 0.006 0.006 0.004 0.006 0.007 2 6.771 1.844 -0.029 1.662 1.915 1.646 -0.081 -0.142 -0.074 0.007 0.006 0.004 0.007 0.007 3 6.748 1.846 -0.026 1.636 1.919 1.635 -0.075 -0.139 -0.076 0.007 0.006 0.004 0.006 0.007 4 6.776 1.846 -0.030 1.646 1.901 1.678 -0.079 -0.141 -0.076 0.007 0.007 0.004 0.006 0.007 5 6.748 1.846 -0.026 1.636 1.918 1.635 -0.075 -0.139 -0.076 0.007 0.006 0.004 0.006 0.007 6 6.776 1.846 -0.030 1.645 1.901 1.678 -0.079 -0.141 -0.076 0.007 0.007 0.004 0.006 0.007 7 6.760 1.842 -0.027 1.626 1.927 1.655 -0.077 -0.141 -0.076 0.007 0.006 0.004 0.006 0.007 8 6.754 1.844 -0.027 1.632 1.913 1.654 -0.077 -0.139 -0.076 0.007 0.006 0.004 0.006 0.007 9 6.732 1.860 -0.032 1.656 1.815 1.684 -0.076 -0.120 -0.083 0.006 0.006 0.004 0.006 0.007 10 6.771 1.844 -0.029 1.662 1.915 1.646 -0.081 -0.142 -0.074 0.007 0.006 0.004 0.007 0.007 11 6.756 1.845 -0.028 1.654 1.915 1.631 -0.075 -0.139 -0.077 0.007 0.006 0.004 0.006 0.007 12 6.767 1.854 -0.037 1.754 1.729 1.721 -0.099 -0.093 -0.092 0.007 0.006 0.007 0.004 0.006 25 6.817 1.858 -0.043 1.759 1.772 1.753 -0.104 -0.113 -0.101 0.007 0.008 0.006 0.008 0.007 26 6.813 1.859 -0.043 1.755 1.771 1.752 -0.103 -0.113 -0.101 0.007 0.008 0.006 0.008 0.007 27 6.818 1.858 -0.044 1.760 1.772 1.753 -0.104 -0.113 -0.101 0.007 0.008 0.006 0.008 0.007 28 6.814 1.859 -0.043 1.755 1.771 1.752 -0.103 -0.113 -0.101 0.007 0.008 0.006 0.008 0.007 29 6.822 1.859 -0.044 1.762 1.774 1.754 -0.105 -0.113 -0.102 0.007 0.008 0.006 0.008 0.007 30 6.824 1.858 -0.044 1.765 1.769 1.761 -0.105 -0.111 -0.104 0.007 0.008 0.006 0.008 0.007 31 6.814 1.859 -0.043 1.758 1.771 1.749 -0.103 -0.113 -0.101 0.007 0.008 0.006 0.008 0.007 32 6.838 1.859 -0.047 1.776 1.768 1.770 -0.109 -0.109 -0.107 0.007 0.009 0.006 0.008 0.007 33 6.814 1.859 -0.043 1.758 1.771 1.749 -0.103 -0.113 -0.101 0.007 0.008 0.006 0.008 0.007 34 6.839 1.859 -0.047 1.777 1.768 1.771 -0.110 -0.109 -0.107 0.007 0.009 0.006 0.008 0.007 35 6.811 1.859 -0.043 1.755 1.767 1.752 -0.102 -0.112 -0.101 0.007 0.008 0.006 0.008 0.007 36 6.817 1.858 -0.043 1.756 1.776 1.751 -0.103 -0.113 -0.101 0.007 0.008 0.006 0.008 0.007 49 6.822 1.854 -0.042 1.767 1.758 1.765 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 50 6.821 1.855 -0.041 1.768 1.754 1.766 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 51 6.823 1.854 -0.042 1.767 1.759 1.766 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 52 6.822 1.854 -0.042 1.768 1.757 1.765 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 53 6.824 1.854 -0.042 1.767 1.759 1.766 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 54 6.822 1.854 -0.042 1.768 1.757 1.765 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 55 6.824 1.856 -0.042 1.765 1.762 1.766 -0.105 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 56 6.825 1.855 -0.042 1.765 1.763 1.766 -0.105 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 57 6.823 1.855 -0.042 1.765 1.761 1.766 -0.105 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 58 6.824 1.855 -0.042 1.765 1.762 1.766 -0.105 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 59 6.824 1.855 -0.042 1.765 1.763 1.765 -0.105 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 60 6.828 1.855 -0.043 1.768 1.763 1.769 -0.106 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 73 6.829 1.855 -0.043 1.770 1.763 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.770 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.770 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.830 1.855 -0.043 1.770 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 77 6.829 1.855 -0.043 1.770 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 79 6.816 1.855 -0.041 1.765 1.748 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.816 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.816 1.855 -0.041 1.765 1.748 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.816 1.855 -0.041 1.765 1.747 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.134 0.315 0.253 1.955 1.975 1.963 1.977 1.950 0.010 0.009 0.010 0.009 0.010 0.234 0.234 0.229 14 11.118 0.301 0.258 1.955 1.976 1.960 1.975 1.948 0.011 0.009 0.011 0.009 0.011 0.229 0.234 0.232 15 11.134 0.315 0.253 1.955 1.975 1.963 1.977 1.950 0.010 0.009 0.010 0.008 0.010 0.234 0.234 0.229 16 11.118 0.301 0.258 1.955 1.976 1.960 1.976 1.948 0.011 0.009 0.011 0.009 0.011 0.229 0.234 0.232 17 11.129 0.292 0.269 1.954 1.971 1.962 1.978 1.954 0.010 0.010 0.010 0.008 0.010 0.237 0.237 0.228 18 11.135 0.312 0.258 1.959 1.980 1.964 1.972 1.960 0.009 0.006 0.009 0.009 0.009 0.213 0.235 0.239 19 11.122 0.302 0.259 1.949 1.975 1.961 1.974 1.953 0.011 0.009 0.011 0.009 0.011 0.231 0.235 0.231 20 11.131 0.236 0.319 1.963 1.973 1.959 1.972 1.964 0.008 0.008 0.008 0.007 0.008 0.234 0.242 0.228 21 11.121 0.302 0.259 1.949 1.975 1.961 1.975 1.953 0.011 0.009 0.011 0.009 0.011 0.231 0.235 0.231 22 11.131 0.233 0.322 1.963 1.973 1.959 1.972 1.964 0.008 0.008 0.008 0.007 0.008 0.234 0.242 0.228 23 11.114 0.298 0.263 1.949 1.974 1.960 1.974 1.946 0.011 0.010 0.011 0.010 0.012 0.230 0.235 0.231 24 11.137 0.309 0.256 1.961 1.976 1.964 1.977 1.949 0.010 0.008 0.010 0.008 0.010 0.232 0.234 0.234 37 11.157 0.318 0.247 1.972 1.979 1.971 1.979 1.971 0.006 0.005 0.007 0.005 0.007 0.231 0.226 0.233 38 11.152 0.313 0.251 1.971 1.979 1.970 1.979 1.970 0.007 0.005 0.007 0.006 0.007 0.232 0.225 0.232 39 11.154 0.310 0.252 1.972 1.979 1.971 1.979 1.972 0.006 0.005 0.007 0.005 0.007 0.228 0.227 0.234 40 11.156 0.317 0.248 1.971 1.979 1.971 1.979 1.971 0.006 0.005 0.007 0.005 0.007 0.232 0.226 0.231 41 11.155 0.311 0.252 1.972 1.979 1.971 1.979 1.972 0.006 0.005 0.007 0.005 0.007 0.228 0.226 0.234 42 11.156 0.317 0.248 1.971 1.979 1.971 1.979 1.971 0.006 0.005 0.007 0.005 0.007 0.232 0.226 0.231 43 11.154 0.315 0.249 1.972 1.978 1.970 1.978 1.972 0.006 0.006 0.007 0.006 0.007 0.231 0.224 0.233 44 11.156 0.311 0.252 1.974 1.979 1.971 1.978 1.971 0.006 0.005 0.007 0.005 0.006 0.231 0.226 0.232 45 11.154 0.314 0.250 1.972 1.978 1.971 1.978 1.972 0.006 0.005 0.007 0.006 0.007 0.231 0.224 0.233 46 11.141 0.296 0.256 1.974 1.979 1.971 1.978 1.972 0.006 0.005 0.007 0.006 0.006 0.231 0.224 0.231 47 11.153 0.314 0.249 1.972 1.978 1.970 1.978 1.971 0.006 0.006 0.007 0.006 0.007 0.231 0.224 0.233 48 11.155 0.309 0.253 1.973 1.979 1.971 1.978 1.971 0.006 0.005 0.007 0.005 0.006 0.231 0.226 0.232 61 11.166 0.321 0.243 1.975 1.979 1.972 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 62 11.166 0.321 0.243 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 63 11.165 0.321 0.243 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 64 11.165 0.319 0.244 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 65 11.166 0.322 0.243 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 66 11.166 0.320 0.244 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 67 11.170 0.337 0.234 1.975 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.232 0.227 0.230 68 11.170 0.337 0.234 1.975 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.227 0.231 69 11.170 0.338 0.234 1.975 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.227 0.230 70 11.170 0.338 0.234 1.975 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.227 0.231 71 11.170 0.337 0.234 1.975 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.227 0.230 72 11.170 0.338 0.234 1.975 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.227 0.231 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 87 11.169 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.169 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.169 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.006 0.008 0.006 0.006 0.228 0.228 0.228 92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.006 0.008 0.006 0.006 0.228 0.228 0.228 93 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.006 0.008 0.006 0.006 0.228 0.228 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.006 0.008 0.006 0.006 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 96 11.183 0.371 0.214 1.977 1.978 1.974 1.977 1.977 0.005 0.006 0.008 0.006 0.006 0.228 0.228 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.382 1.436 0.011 0.178 0.291 0.152 0.034 0.047 0.022 0.041 0.041 0.049 0.053 0.028 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 239 MB siesta: ============================== Begin CG move = 4 ============================== outcoor: Atomic coordinates (fractional): 0.48144954 0.42313799 0.37282969 1 1 O 0.48413496 0.92010569 0.37200962 1 2 O 0.98431297 0.17045975 0.37241337 1 3 O 0.98577801 0.67021343 0.37265924 1 4 O 0.65113251 0.17049458 0.37250570 1 5 O 0.64969983 0.67025876 0.37274354 1 6 O 0.81767024 0.42056512 0.37201495 1 7 O 0.81765146 0.92079397 0.37195061 1 8 O 0.15401332 0.42317129 0.37291750 1 9 O 0.15129097 0.92006987 0.37207507 1 10 O 0.31772354 0.17052681 0.37252888 1 11 O 0.31762324 0.66469834 0.37635227 1 12 O 0.65266118 0.33658574 0.36388425 2 13 Zn 0.65159816 0.83760872 0.36384249 2 14 Zn 0.98265138 0.33666675 0.36391396 2 15 Zn 0.98379256 0.83773950 0.36386811 2 16 Zn 0.31774279 0.33398781 0.36345419 2 17 Zn 0.31768875 0.84608596 0.36327208 2 18 Zn 0.48433610 0.08756343 0.36371437 2 19 Zn 0.49762720 0.58552233 0.36155995 2 20 Zn 0.15118204 0.08753151 0.36374721 2 21 Zn 0.13773005 0.58556712 0.36150096 2 22 Zn 0.81758037 0.08787974 0.36377656 2 23 Zn 0.81756648 0.58826516 0.36370692 2 24 Zn 0.65079358 0.32910009 0.32102404 1 25 O 0.65103810 0.82896691 0.32102168 1 26 O 0.98465288 0.32929960 0.32106054 1 27 O 0.98439758 0.82910332 0.32105788 1 28 O 0.31768835 0.32916143 0.32101326 1 29 O 0.31769924 0.82797614 0.32126767 1 30 O 0.48441960 0.08121618 0.32063184 1 31 O 0.48359278 0.58173105 0.32091813 1 32 O 0.15118954 0.08112284 0.32067009 1 33 O 0.15197500 0.58165667 0.32095440 1 34 O 0.81756055 0.08095477 0.32068073 1 35 O 0.81760523 0.58120966 0.32064136 1 36 O 0.81773811 0.41257118 0.30917121 2 37 Zn 0.81773007 0.91281547 0.30916643 2 38 Zn 0.15100845 0.41261840 0.30913372 2 39 Zn 0.15108978 0.91291845 0.30917858 2 40 Zn 0.48440706 0.41256262 0.30914206 2 41 Zn 0.48432614 0.91287922 0.30918500 2 42 Zn 0.65101663 0.16280283 0.30769896 2 43 Zn 0.65112632 0.66253413 0.30770191 2 44 Zn 0.31769004 0.16287950 0.30771275 2 45 Zn 0.31765765 0.66265251 0.30743119 2 46 Zn 0.98440468 0.16290519 0.30789559 2 47 Zn 0.98430863 0.66266755 0.30786988 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31616810 0.58097953 0.40864051 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 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 -5.9496 D Electric field for dipole correction = 0.000000 0.000000 0.001644 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117976.7989 -117976.6212 -117976.7211 0.3497 -4.9690 Dipole moment in unit cell = 0.0000 0.0000 -29.7594 D Electric field for dipole correction = 0.000000 0.000000 0.008226 Ry/Bohr/e siesta: 2 -118037.0796 -117973.1628 -117973.2582 1.8184 -3.1492 Dipole moment in unit cell = 0.0000 0.0000 -6.4038 D Electric field for dipole correction = 0.000000 0.000000 0.001770 Ry/Bohr/e siesta: 3 -117976.6895 -117976.6023 -117976.7051 0.3076 -4.9716 Dipole moment in unit cell = 0.0000 0.0000 -6.7859 D Electric field for dipole correction = 0.000000 0.000000 0.001876 Ry/Bohr/e siesta: 4 -117976.6343 -117976.5802 -117976.6795 0.1445 -4.9721 Dipole moment in unit cell = 0.0000 0.0000 -6.6636 D Electric field for dipole correction = 0.000000 0.000000 0.001842 Ry/Bohr/e siesta: 5 -117976.6326 -117976.5854 -117976.6874 0.1777 -4.9831 Dipole moment in unit cell = 0.0000 0.0000 -6.6561 D Electric field for dipole correction = 0.000000 0.000000 0.001840 Ry/Bohr/e siesta: 6 -117976.6225 -117976.5811 -117976.6831 0.0712 -5.0002 Dipole moment in unit cell = 0.0000 0.0000 -6.5908 D Electric field for dipole correction = 0.000000 0.000000 0.001822 Ry/Bohr/e siesta: 7 -117976.6210 -117976.5844 -117976.6842 0.0946 -5.0074 Dipole moment in unit cell = 0.0000 0.0000 -6.7111 D Electric field for dipole correction = 0.000000 0.000000 0.001855 Ry/Bohr/e siesta: 8 -117976.6214 -117976.5789 -117976.6803 0.0367 -5.0105 Dipole moment in unit cell = 0.0000 0.0000 -6.6760 D Electric field for dipole correction = 0.000000 0.000000 0.001845 Ry/Bohr/e siesta: 9 -117976.6177 -117976.5822 -117976.6800 0.0233 -5.0099 Dipole moment in unit cell = 0.0000 0.0000 -6.6724 D Electric field for dipole correction = 0.000000 0.000000 0.001844 Ry/Bohr/e siesta: 10 -117976.6163 -117976.5845 -117976.6849 0.0640 -5.0074 Dipole moment in unit cell = 0.0000 0.0000 -6.7463 D Electric field for dipole correction = 0.000000 0.000000 0.001865 Ry/Bohr/e siesta: 11 -117976.6178 -117976.5801 -117976.6820 0.0474 -5.0120 Dipole moment in unit cell = 0.0000 0.0000 -6.7267 D Electric field for dipole correction = 0.000000 0.000000 0.001859 Ry/Bohr/e siesta: 12 -117976.6159 -117976.5818 -117976.6814 0.0152 -5.0111 Dipole moment in unit cell = 0.0000 0.0000 -6.7243 D Electric field for dipole correction = 0.000000 0.000000 0.001859 Ry/Bohr/e siesta: 13 -117976.6144 -117976.5842 -117976.6851 0.0139 -5.0071 Dipole moment in unit cell = 0.0000 0.0000 -6.7512 D Electric field for dipole correction = 0.000000 0.000000 0.001866 Ry/Bohr/e siesta: 14 -117976.6149 -117976.5837 -117976.6854 0.0056 -5.0038 Dipole moment in unit cell = 0.0000 0.0000 -6.7290 D Electric field for dipole correction = 0.000000 0.000000 0.001860 Ry/Bohr/e siesta: 15 -117976.6149 -117976.5869 -117976.6881 0.0084 -5.0027 Dipole moment in unit cell = 0.0000 0.0000 -6.7337 D Electric field for dipole correction = 0.000000 0.000000 0.001861 Ry/Bohr/e siesta: 16 -117976.6149 -117976.5873 -117976.6884 0.0031 -5.0036 Dipole moment in unit cell = 0.0000 0.0000 -6.7001 D Electric field for dipole correction = 0.000000 0.000000 0.001852 Ry/Bohr/e siesta: 17 -117976.6151 -117976.5950 -117976.6961 0.0022 -5.0059 Dipole moment in unit cell = 0.0000 0.0000 -6.6977 D Electric field for dipole correction = 0.000000 0.000000 0.001851 Ry/Bohr/e siesta: 18 -117976.6151 -117976.5957 -117976.6967 0.0018 -5.0064 Dipole moment in unit cell = 0.0000 0.0000 -6.6964 D Electric field for dipole correction = 0.000000 0.000000 0.001851 Ry/Bohr/e siesta: 19 -117976.6152 -117976.5990 -117976.7000 0.0015 -5.0064 Dipole moment in unit cell = 0.0000 0.0000 -6.6994 D Electric field for dipole correction = 0.000000 0.000000 0.001852 Ry/Bohr/e siesta: 20 -117976.6152 -117976.6000 -117976.7009 0.0023 -5.0065 Dipole moment in unit cell = 0.0000 0.0000 -6.7039 D Electric field for dipole correction = 0.000000 0.000000 0.001853 Ry/Bohr/e siesta: 21 -117976.6151 -117976.6035 -117976.7043 0.0014 -5.0058 Dipole moment in unit cell = 0.0000 0.0000 -6.7041 D Electric field for dipole correction = 0.000000 0.000000 0.001853 Ry/Bohr/e siesta: 22 -117976.6151 -117976.6039 -117976.7048 0.0008 -5.0057 Dipole moment in unit cell = 0.0000 0.0000 -6.7096 D Electric field for dipole correction = 0.000000 0.000000 0.001855 Ry/Bohr/e siesta: 23 -117976.6151 -117976.6075 -117976.7083 0.0003 -5.0053 Dipole moment in unit cell = 0.0000 0.0000 -6.7097 D Electric field for dipole correction = 0.000000 0.000000 0.001855 Ry/Bohr/e siesta: E_KS(eV) = -117976.6076 siesta: Atomic forces (eV/Ang): 1 0.016020 -0.289560 0.664777 2 0.457004 0.211907 0.322831 3 0.048963 -0.042463 0.172510 4 -0.909892 0.601569 0.577045 5 -0.067042 -0.040011 0.176508 6 0.866916 0.585278 0.572480 7 -0.007233 0.225353 0.238987 8 -0.000159 0.075230 0.202808 9 -0.008607 -0.267623 0.684061 10 -0.454341 0.215532 0.320188 11 0.006545 -0.361269 0.254289 12 0.000135 -0.169132 0.687251 13 -0.490445 0.181143 0.127677 14 -0.072568 -0.089193 0.045473 15 0.508884 0.173545 0.128110 16 0.077764 -0.108898 0.043526 17 -0.007912 0.298350 0.013620 18 0.002147 -0.834933 0.182930 19 0.071424 0.011014 0.043327 20 -0.972055 0.122170 -0.223564 21 -0.078872 -0.000687 0.036268 22 0.991600 0.087322 -0.194426 23 0.016311 -0.045986 0.001671 24 0.018521 0.003255 0.109497 25 -0.052781 0.051042 0.168342 26 -0.032884 -0.076438 0.084960 27 0.057871 0.055027 0.179657 28 0.036191 -0.064003 0.092919 29 -0.003142 0.048514 0.055756 30 -0.002573 -0.118903 0.151969 31 -0.030634 -0.031007 0.071087 32 -0.055458 -0.058313 -0.421085 33 0.019850 -0.027496 0.077211 34 0.047923 -0.060824 -0.451578 35 0.003371 0.006440 0.074397 36 0.002282 -0.050894 0.104281 37 -0.008539 0.045851 -0.060575 38 -0.007676 -0.005766 -0.051554 39 0.018766 -0.023729 -0.172183 40 -0.027829 -0.006323 -0.075423 41 -0.011516 -0.007664 -0.162628 42 0.028812 0.003611 -0.068343 43 0.014898 0.014826 -0.037171 44 0.074945 0.160711 -0.166742 45 0.006302 -0.016739 -0.064083 46 0.014753 0.103062 -0.132666 47 -0.010949 -0.014260 -0.039862 48 -0.081689 0.124963 -0.173010 49 -0.001995 0.006051 -0.028842 50 -0.002642 -0.009911 -0.033662 51 0.008743 0.040808 0.002289 52 0.017667 -0.015080 -0.006742 53 -0.006491 0.037827 -0.000971 54 -0.013973 -0.021825 -0.009945 55 -0.000755 0.009811 -0.030533 56 -0.026826 -0.003142 0.016858 57 -0.005876 0.004806 -0.078738 58 0.023422 -0.015247 -0.032550 59 0.000107 0.014424 -0.038613 60 0.000400 -0.002969 -0.066294 61 -0.006722 -0.002838 0.074809 62 -0.003388 -0.028110 0.071881 63 0.004489 -0.002239 0.069058 64 0.023839 -0.026842 0.022699 65 0.010822 -0.004593 0.077169 66 -0.013399 -0.026950 0.031913 67 -0.002844 -0.016752 -0.033003 68 -0.002141 0.031751 -0.049753 69 -0.006801 -0.014187 -0.018542 70 -0.001000 0.007580 -0.023000 71 0.013377 -0.006661 -0.027964 72 0.006000 0.016413 -0.030326 73 0.000704 0.007041 -0.050051 74 -0.001300 0.014332 -0.044769 75 0.002400 0.007668 -0.046631 76 0.000582 0.014984 -0.034232 77 0.001338 0.007001 -0.052200 78 0.005574 0.012798 -0.044599 79 0.000626 0.000947 -0.010227 80 0.000706 -0.008519 -0.001339 81 0.001691 -0.001272 -0.016084 82 0.000029 -0.004029 -0.006587 83 0.000351 -0.001865 -0.009409 84 0.000748 -0.006679 0.001214 85 0.001407 0.035707 0.097369 86 -0.000407 0.033456 0.093844 87 -0.002476 0.040961 0.103674 88 -0.004066 0.032863 0.093056 89 -0.001036 0.033854 0.103246 90 0.001502 0.032768 0.098907 91 0.000123 -0.017535 -0.089910 92 -0.001683 -0.015564 -0.100049 93 0.000898 -0.017645 -0.093920 94 0.001346 -0.018653 -0.100588 95 -0.001948 -0.020306 -0.098291 96 -0.000186 -0.010777 -0.097272 97 0.000339 0.021451 0.153151 98 0.001119 0.021937 0.156157 99 -0.000457 0.021996 0.154239 100 0.000495 0.022406 0.155278 101 0.000631 0.020868 0.154129 102 0.000022 0.021840 0.155836 103 0.002018 -0.016842 0.013839 104 0.002070 -0.018455 0.015148 105 -0.001105 -0.016316 0.012337 106 -0.000972 -0.018124 0.013243 107 -0.000506 -0.015246 0.013308 108 0.000057 -0.017415 0.016666 109 -0.000234 -0.169650 -0.168784 110 0.000462 -0.170166 -0.170361 111 0.000141 -0.168735 -0.169000 112 -0.000522 -0.169607 -0.169855 113 -0.000980 -0.168151 -0.170151 114 -0.000865 -0.170115 -0.169959 115 -0.000398 0.070242 -0.202535 116 -0.001254 0.070277 -0.202692 117 -0.000325 0.069881 -0.201395 118 -0.000563 0.068500 -0.203699 119 0.000414 0.067365 -0.203103 120 -0.000054 0.070058 -0.202589 121 -0.000062 0.066698 -0.341860 122 -0.000317 0.066605 -0.339205 123 0.000017 0.067591 -0.336381 124 0.000251 0.067585 -0.336010 125 -0.000050 0.066059 -0.349779 126 0.000289 0.065295 -0.350559 127 -0.000013 -0.030164 -0.205314 128 -0.000011 -0.030636 -0.207648 129 0.000038 -0.030998 -0.210256 130 -0.000042 -0.031063 -0.209843 131 -0.000011 -0.029046 -0.197011 132 -0.000014 -0.029025 -0.196040 133 0.003552 -0.240266 -0.900067 ---------------------------------------- Tot 0.037502 0.123894 -1.676892 ---------------------------------------- Max 0.991600 Res 0.178958 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.991600 constrained Stress-tensor-Voigt (kbar): -25.21 -23.45 -15.47 0.02 -0.03 0.01 (Free)E + p*V (eV/cell) -117905.9820 Target enthalpy (eV/cell) -117976.7084 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.738 1.858 -0.032 1.656 1.828 1.682 -0.076 -0.123 -0.083 0.006 0.006 0.004 0.006 0.007 2 6.770 1.843 -0.029 1.660 1.916 1.646 -0.081 -0.142 -0.075 0.007 0.006 0.004 0.006 0.007 3 6.748 1.846 -0.026 1.636 1.918 1.635 -0.076 -0.139 -0.076 0.007 0.006 0.004 0.006 0.007 4 6.774 1.845 -0.030 1.645 1.903 1.676 -0.079 -0.141 -0.076 0.007 0.007 0.004 0.006 0.007 5 6.747 1.846 -0.026 1.636 1.917 1.635 -0.075 -0.139 -0.076 0.007 0.006 0.004 0.006 0.007 6 6.774 1.845 -0.030 1.644 1.903 1.676 -0.079 -0.141 -0.076 0.007 0.007 0.004 0.006 0.007 7 6.758 1.842 -0.027 1.626 1.926 1.656 -0.077 -0.141 -0.076 0.007 0.006 0.004 0.006 0.007 8 6.754 1.844 -0.027 1.632 1.914 1.653 -0.077 -0.139 -0.076 0.007 0.006 0.004 0.006 0.007 9 6.737 1.859 -0.032 1.656 1.824 1.683 -0.076 -0.122 -0.083 0.006 0.006 0.004 0.006 0.007 10 6.770 1.844 -0.029 1.660 1.916 1.646 -0.081 -0.142 -0.075 0.007 0.006 0.004 0.006 0.007 11 6.755 1.845 -0.028 1.653 1.914 1.631 -0.075 -0.139 -0.077 0.007 0.006 0.004 0.006 0.007 12 6.762 1.852 -0.036 1.750 1.728 1.721 -0.100 -0.090 -0.094 0.008 0.006 0.007 0.004 0.006 25 6.817 1.859 -0.043 1.759 1.771 1.753 -0.104 -0.113 -0.101 0.007 0.008 0.006 0.008 0.007 26 6.813 1.859 -0.043 1.756 1.769 1.753 -0.103 -0.112 -0.101 0.007 0.008 0.006 0.008 0.007 27 6.818 1.859 -0.044 1.760 1.772 1.753 -0.104 -0.113 -0.101 0.007 0.008 0.006 0.008 0.007 28 6.814 1.859 -0.043 1.756 1.770 1.753 -0.103 -0.113 -0.101 0.007 0.008 0.006 0.008 0.007 29 6.821 1.859 -0.044 1.762 1.773 1.754 -0.104 -0.113 -0.102 0.007 0.008 0.006 0.008 0.007 30 6.823 1.858 -0.044 1.764 1.769 1.760 -0.105 -0.111 -0.104 0.007 0.008 0.006 0.008 0.007 31 6.813 1.859 -0.043 1.758 1.770 1.750 -0.103 -0.113 -0.101 0.007 0.008 0.006 0.008 0.007 32 6.835 1.859 -0.046 1.773 1.769 1.768 -0.109 -0.110 -0.106 0.007 0.009 0.006 0.008 0.007 33 6.813 1.859 -0.043 1.758 1.770 1.750 -0.103 -0.113 -0.101 0.007 0.008 0.006 0.008 0.007 34 6.836 1.859 -0.047 1.774 1.770 1.768 -0.109 -0.110 -0.107 0.007 0.009 0.006 0.008 0.007 35 6.811 1.859 -0.043 1.755 1.767 1.753 -0.102 -0.112 -0.101 0.007 0.008 0.006 0.008 0.007 36 6.816 1.858 -0.043 1.756 1.775 1.752 -0.103 -0.113 -0.101 0.007 0.008 0.006 0.008 0.007 49 6.822 1.854 -0.042 1.767 1.758 1.765 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 50 6.821 1.855 -0.041 1.768 1.754 1.766 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 51 6.823 1.854 -0.042 1.767 1.759 1.766 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 52 6.822 1.854 -0.042 1.768 1.756 1.765 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 53 6.823 1.854 -0.042 1.767 1.759 1.766 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 54 6.822 1.854 -0.042 1.768 1.757 1.765 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 55 6.824 1.856 -0.042 1.765 1.762 1.766 -0.105 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 56 6.824 1.855 -0.042 1.765 1.763 1.766 -0.105 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 57 6.823 1.855 -0.042 1.765 1.761 1.766 -0.105 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 58 6.824 1.855 -0.042 1.765 1.762 1.766 -0.105 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 59 6.824 1.856 -0.042 1.765 1.763 1.765 -0.105 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 60 6.828 1.855 -0.043 1.767 1.763 1.768 -0.106 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 73 6.829 1.855 -0.043 1.770 1.763 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.770 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.770 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.830 1.855 -0.043 1.770 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 77 6.829 1.855 -0.043 1.770 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.829 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 79 6.816 1.855 -0.041 1.765 1.748 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.816 1.855 -0.041 1.765 1.748 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.816 1.855 -0.041 1.765 1.747 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.783 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.130 0.312 0.254 1.955 1.975 1.962 1.977 1.950 0.011 0.009 0.011 0.009 0.011 0.233 0.234 0.229 14 11.117 0.300 0.259 1.954 1.976 1.959 1.975 1.948 0.011 0.009 0.011 0.009 0.011 0.229 0.234 0.232 15 11.130 0.312 0.254 1.955 1.975 1.962 1.977 1.950 0.011 0.009 0.011 0.009 0.011 0.233 0.234 0.229 16 11.117 0.300 0.259 1.954 1.976 1.960 1.975 1.948 0.011 0.009 0.011 0.009 0.011 0.229 0.234 0.232 17 11.128 0.291 0.269 1.954 1.971 1.961 1.978 1.954 0.010 0.010 0.010 0.008 0.010 0.237 0.237 0.228 18 11.133 0.310 0.257 1.958 1.980 1.964 1.973 1.961 0.009 0.007 0.009 0.009 0.009 0.214 0.235 0.239 19 11.120 0.300 0.260 1.949 1.975 1.961 1.974 1.952 0.011 0.009 0.011 0.009 0.011 0.231 0.235 0.231 20 11.131 0.236 0.319 1.963 1.973 1.959 1.973 1.963 0.008 0.008 0.008 0.007 0.009 0.234 0.243 0.228 21 11.120 0.300 0.260 1.949 1.975 1.961 1.974 1.952 0.011 0.009 0.011 0.009 0.011 0.231 0.235 0.231 22 11.131 0.233 0.321 1.963 1.973 1.959 1.973 1.963 0.008 0.008 0.008 0.007 0.009 0.234 0.243 0.228 23 11.113 0.297 0.263 1.949 1.974 1.960 1.974 1.946 0.011 0.010 0.011 0.010 0.012 0.230 0.235 0.231 24 11.134 0.307 0.256 1.960 1.976 1.963 1.977 1.948 0.010 0.008 0.010 0.008 0.010 0.232 0.234 0.234 37 11.157 0.318 0.248 1.972 1.979 1.971 1.979 1.971 0.006 0.005 0.007 0.005 0.007 0.231 0.226 0.233 38 11.152 0.313 0.251 1.971 1.979 1.970 1.979 1.970 0.007 0.005 0.007 0.006 0.007 0.232 0.225 0.232 39 11.154 0.310 0.252 1.972 1.979 1.971 1.979 1.972 0.006 0.005 0.007 0.005 0.007 0.229 0.226 0.234 40 11.156 0.316 0.249 1.971 1.979 1.971 1.979 1.971 0.006 0.005 0.007 0.005 0.007 0.232 0.226 0.231 41 11.154 0.311 0.252 1.972 1.979 1.971 1.979 1.972 0.006 0.005 0.007 0.005 0.007 0.229 0.226 0.234 42 11.156 0.317 0.248 1.971 1.979 1.971 1.979 1.971 0.006 0.005 0.007 0.005 0.007 0.232 0.226 0.231 43 11.154 0.315 0.249 1.972 1.978 1.970 1.978 1.972 0.006 0.006 0.008 0.006 0.007 0.231 0.224 0.233 44 11.155 0.312 0.252 1.973 1.979 1.971 1.978 1.971 0.006 0.005 0.007 0.006 0.007 0.231 0.226 0.232 45 11.154 0.314 0.250 1.972 1.978 1.971 1.978 1.972 0.006 0.005 0.007 0.006 0.007 0.231 0.224 0.233 46 11.142 0.297 0.256 1.974 1.979 1.971 1.978 1.972 0.006 0.005 0.007 0.006 0.006 0.231 0.223 0.231 47 11.153 0.314 0.249 1.972 1.978 1.970 1.978 1.971 0.006 0.006 0.007 0.006 0.007 0.231 0.224 0.233 48 11.154 0.310 0.253 1.973 1.979 1.971 1.978 1.971 0.006 0.005 0.007 0.006 0.007 0.231 0.226 0.232 61 11.166 0.321 0.243 1.975 1.979 1.972 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 62 11.166 0.321 0.243 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 63 11.165 0.321 0.244 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 64 11.165 0.319 0.244 1.975 1.979 1.972 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 65 11.166 0.322 0.243 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 66 11.166 0.320 0.244 1.975 1.979 1.972 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 67 11.170 0.337 0.234 1.975 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.227 0.230 68 11.170 0.337 0.234 1.975 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.227 0.231 69 11.170 0.338 0.234 1.975 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.227 0.230 70 11.170 0.338 0.234 1.975 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.227 0.231 71 11.170 0.337 0.234 1.975 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.227 0.230 72 11.170 0.337 0.234 1.975 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.227 0.231 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 87 11.169 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.169 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.169 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.006 0.008 0.006 0.006 0.228 0.228 0.228 92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.006 0.008 0.006 0.006 0.228 0.228 0.228 93 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.006 0.008 0.006 0.006 0.228 0.228 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.006 0.008 0.006 0.006 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.006 0.008 0.006 0.006 0.228 0.228 0.228 96 11.183 0.371 0.214 1.977 1.978 1.974 1.977 1.977 0.005 0.006 0.008 0.006 0.006 0.228 0.228 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.420 1.490 0.010 0.173 0.292 0.148 0.032 0.046 0.020 0.039 0.042 0.047 0.053 0.027 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 1. Mean atomic displacement = 0.0317 * Maximum dynamic memory allocated = 242 MB siesta: ============================== Begin CG move = 5 ============================== outcoor: Atomic coordinates (fractional): 0.48058771 0.42271022 0.37393529 1 1 O 0.48619539 0.92073283 0.37252576 1 2 O 0.98451805 0.17028528 0.37274939 1 3 O 0.98196944 0.67257296 0.37345322 1 4 O 0.65086248 0.17033890 0.37283724 1 5 O 0.65333763 0.67256559 0.37352010 1 6 O 0.81765109 0.42139663 0.37244298 1 7 O 0.81765759 0.92109736 0.37232110 1 8 O 0.15493474 0.42285618 0.37405358 1 9 O 0.14925004 0.92071240 0.37259261 1 10 O 0.31774393 0.16907892 0.37294663 1 11 O 0.31757946 0.66214784 0.37842305 1 12 O 0.65089716 0.33715254 0.36406845 2 13 Zn 0.65144805 0.83741354 0.36393879 2 14 Zn 0.98448952 0.33720178 0.36410514 2 15 Zn 0.98397975 0.83747914 0.36396271 2 16 Zn 0.31772337 0.33418892 0.36339243 2 17 Zn 0.31769803 0.84559656 0.36331005 2 18 Zn 0.48464548 0.08751718 0.36380202 2 19 Zn 0.49734043 0.58526421 0.36069927 2 20 Zn 0.15083655 0.08744933 0.36383719 2 21 Zn 0.13806115 0.58520527 0.36064716 2 22 Zn 0.81763447 0.08772739 0.36384199 2 23 Zn 0.81762590 0.58843204 0.36385479 2 24 Zn 0.65045872 0.32934330 0.32114488 1 25 O 0.65087635 0.82866590 0.32106499 1 26 O 0.98500913 0.32954053 0.32118255 1 27 O 0.98456565 0.82881320 0.32109817 1 28 O 0.31765759 0.32940606 0.32102211 1 29 O 0.31767137 0.82715228 0.32144654 1 30 O 0.48428301 0.08110940 0.32064965 1 31 O 0.48306065 0.58167819 0.32056391 1 32 O 0.15126317 0.08103547 0.32068665 1 33 O 0.15245708 0.58160277 0.32056316 1 34 O 0.81759614 0.08095572 0.32069887 1 35 O 0.81764225 0.58104334 0.32068202 1 36 O 0.81771761 0.41265975 0.30912755 2 37 Zn 0.81770834 0.91278244 0.30912897 2 38 Zn 0.15107230 0.41244487 0.30897645 2 39 Zn 0.15096371 0.91291461 0.30912604 2 40 Zn 0.48435420 0.41242978 0.30898702 2 41 Zn 0.48443438 0.91289498 0.30913289 2 42 Zn 0.65107945 0.16279125 0.30767311 2 43 Zn 0.65150707 0.66302685 0.30755932 2 44 Zn 0.31769804 0.16275897 0.30766523 2 45 Zn 0.31769596 0.66294829 0.30722201 2 46 Zn 0.98436497 0.16281321 0.30785902 2 47 Zn 0.98390298 0.66306535 0.30772213 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31624339 0.58060207 0.40742936 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 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 -9.1257 D Electric field for dipole correction = 0.000000 0.000000 0.002522 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117978.0011 -117976.2309 -117976.3318 1.0040 -5.0387 Dipole moment in unit cell = 0.0000 0.0000 30.8664 D Electric field for dipole correction = 0.000000 0.000000 -0.008532 Ry/Bohr/e siesta: 2 -118135.3831 -117966.0256 -117966.0790 3.2738 -0.6619 Dipole moment in unit cell = 0.0000 0.0000 -8.3050 D Electric field for dipole correction = 0.000000 0.000000 0.002296 Ry/Bohr/e siesta: 3 -117977.4998 -117976.2366 -117976.3789 0.8845 -5.0608 Dipole moment in unit cell = 0.0000 0.0000 -6.6940 D Electric field for dipole correction = 0.000000 0.000000 0.001850 Ry/Bohr/e siesta: 4 -117976.9047 -117976.2080 -117976.2633 0.1169 -5.0471 Dipole moment in unit cell = 0.0000 0.0000 -7.0654 D Electric field for dipole correction = 0.000000 0.000000 0.001953 Ry/Bohr/e siesta: 5 -117976.9336 -117976.2228 -117976.3365 0.4216 -5.0352 Dipole moment in unit cell = 0.0000 0.0000 -7.0128 D Electric field for dipole correction = 0.000000 0.000000 0.001938 Ry/Bohr/e siesta: 6 -117976.9125 -117976.2228 -117976.3098 0.3493 -5.0328 Dipole moment in unit cell = 0.0000 0.0000 -7.0950 D Electric field for dipole correction = 0.000000 0.000000 0.001961 Ry/Bohr/e siesta: 7 -117976.8728 -117976.2429 -117976.3349 0.2623 -5.0075 Dipole moment in unit cell = 0.0000 0.0000 -6.9612 D Electric field for dipole correction = 0.000000 0.000000 0.001924 Ry/Bohr/e siesta: 8 -117976.8347 -117976.2561 -117976.3468 0.0932 -4.9935 Dipole moment in unit cell = 0.0000 0.0000 -6.8498 D Electric field for dipole correction = 0.000000 0.000000 0.001893 Ry/Bohr/e siesta: 9 -117976.8219 -117976.2717 -117976.3724 0.0905 -4.9955 Dipole moment in unit cell = 0.0000 0.0000 -6.9782 D Electric field for dipole correction = 0.000000 0.000000 0.001929 Ry/Bohr/e siesta: 10 -117976.8257 -117976.3293 -117976.4318 0.1630 -4.9740 Dipole moment in unit cell = 0.0000 0.0000 -7.0270 D Electric field for dipole correction = 0.000000 0.000000 0.001942 Ry/Bohr/e siesta: 11 -117976.8394 -117976.3431 -117976.4301 0.2434 -4.9767 Dipole moment in unit cell = 0.0000 0.0000 -6.8986 D Electric field for dipole correction = 0.000000 0.000000 0.001907 Ry/Bohr/e siesta: 12 -117976.8181 -117976.3839 -117976.4647 0.1133 -4.9719 Dipole moment in unit cell = 0.0000 0.0000 -6.7955 D Electric field for dipole correction = 0.000000 0.000000 0.001878 Ry/Bohr/e siesta: 13 -117976.8081 -117976.4242 -117976.5138 0.0301 -4.9760 Dipole moment in unit cell = 0.0000 0.0000 -6.7848 D Electric field for dipole correction = 0.000000 0.000000 0.001875 Ry/Bohr/e siesta: 14 -117976.8102 -117976.4395 -117976.5365 0.0430 -4.9798 Dipole moment in unit cell = 0.0000 0.0000 -6.6203 D Electric field for dipole correction = 0.000000 0.000000 0.001830 Ry/Bohr/e siesta: 15 -117976.8074 -117976.5144 -117976.6083 0.0281 -5.0043 Dipole moment in unit cell = 0.0000 0.0000 -6.6158 D Electric field for dipole correction = 0.000000 0.000000 0.001829 Ry/Bohr/e siesta: 16 -117976.8064 -117976.5503 -117976.6472 0.0346 -5.0080 Dipole moment in unit cell = 0.0000 0.0000 -6.6599 D Electric field for dipole correction = 0.000000 0.000000 0.001841 Ry/Bohr/e siesta: 17 -117976.8026 -117976.5988 -117976.6958 0.0125 -5.0025 Dipole moment in unit cell = 0.0000 0.0000 -6.6445 D Electric field for dipole correction = 0.000000 0.000000 0.001837 Ry/Bohr/e siesta: 18 -117976.8011 -117976.6324 -117976.7297 0.0227 -5.0077 Dipole moment in unit cell = 0.0000 0.0000 -6.6863 D Electric field for dipole correction = 0.000000 0.000000 0.001848 Ry/Bohr/e siesta: 19 -117976.7987 -117976.6757 -117976.7730 0.0082 -5.0017 Dipole moment in unit cell = 0.0000 0.0000 -6.6949 D Electric field for dipole correction = 0.000000 0.000000 0.001850 Ry/Bohr/e siesta: 20 -117976.7975 -117976.6885 -117976.7861 0.0089 -5.0011 Dipole moment in unit cell = 0.0000 0.0000 -6.7235 D Electric field for dipole correction = 0.000000 0.000000 0.001858 Ry/Bohr/e siesta: 21 -117976.7975 -117976.7229 -117976.8209 0.0050 -4.9993 Dipole moment in unit cell = 0.0000 0.0000 -6.7129 D Electric field for dipole correction = 0.000000 0.000000 0.001855 Ry/Bohr/e siesta: 22 -117976.7972 -117976.7336 -117976.8308 0.0028 -4.9999 Dipole moment in unit cell = 0.0000 0.0000 -6.7222 D Electric field for dipole correction = 0.000000 0.000000 0.001858 Ry/Bohr/e siesta: 23 -117976.7972 -117976.7390 -117976.8364 0.0027 -4.9997 Dipole moment in unit cell = 0.0000 0.0000 -6.7170 D Electric field for dipole correction = 0.000000 0.000000 0.001857 Ry/Bohr/e siesta: 24 -117976.7968 -117976.7487 -117976.8460 0.0027 -5.0022 Dipole moment in unit cell = 0.0000 0.0000 -6.7194 D Electric field for dipole correction = 0.000000 0.000000 0.001857 Ry/Bohr/e siesta: 25 -117976.7968 -117976.7493 -117976.8469 0.0025 -5.0021 Dipole moment in unit cell = 0.0000 0.0000 -6.7185 D Electric field for dipole correction = 0.000000 0.000000 0.001857 Ry/Bohr/e siesta: 26 -117976.7966 -117976.7570 -117976.8547 0.0015 -5.0020 Dipole moment in unit cell = 0.0000 0.0000 -6.7133 D Electric field for dipole correction = 0.000000 0.000000 0.001856 Ry/Bohr/e siesta: 27 -117976.7967 -117976.7670 -117976.8646 0.0014 -5.0027 Dipole moment in unit cell = 0.0000 0.0000 -6.7108 D Electric field for dipole correction = 0.000000 0.000000 0.001855 Ry/Bohr/e siesta: 28 -117976.7967 -117976.7744 -117976.8720 0.0011 -5.0030 Dipole moment in unit cell = 0.0000 0.0000 -6.7081 D Electric field for dipole correction = 0.000000 0.000000 0.001854 Ry/Bohr/e siesta: 29 -117976.7968 -117976.7754 -117976.8731 0.0007 -5.0031 Dipole moment in unit cell = 0.0000 0.0000 -6.7090 D Electric field for dipole correction = 0.000000 0.000000 0.001854 Ry/Bohr/e siesta: 30 -117976.7968 -117976.7762 -117976.8738 0.0007 -5.0029 Dipole moment in unit cell = 0.0000 0.0000 -6.7124 D Electric field for dipole correction = 0.000000 0.000000 0.001855 Ry/Bohr/e siesta: 31 -117976.7967 -117976.7820 -117976.8796 0.0006 -5.0025 Dipole moment in unit cell = 0.0000 0.0000 -6.7123 D Electric field for dipole correction = 0.000000 0.000000 0.001855 Ry/Bohr/e siesta: 32 -117976.7967 -117976.7843 -117976.8819 0.0007 -5.0025 Dipole moment in unit cell = 0.0000 0.0000 -6.7124 D Electric field for dipole correction = 0.000000 0.000000 0.001855 Ry/Bohr/e siesta: 33 -117976.7966 -117976.7858 -117976.8834 0.0006 -5.0026 Dipole moment in unit cell = 0.0000 0.0000 -6.7128 D Electric field for dipole correction = 0.000000 0.000000 0.001855 Ry/Bohr/e siesta: 34 -117976.7967 -117976.7874 -117976.8850 0.0005 -5.0027 Dipole moment in unit cell = 0.0000 0.0000 -6.7120 D Electric field for dipole correction = 0.000000 0.000000 0.001855 Ry/Bohr/e siesta: 35 -117976.7966 -117976.7883 -117976.8859 0.0004 -5.0026 Dipole moment in unit cell = 0.0000 0.0000 -6.7129 D Electric field for dipole correction = 0.000000 0.000000 0.001855 Ry/Bohr/e siesta: E_KS(eV) = -117976.7887 siesta: Atomic forces (eV/Ang): 1 -0.067649 0.221422 0.612059 2 -0.083529 -0.008569 0.208582 3 -0.029408 0.075153 0.119696 4 0.301658 -0.219521 0.352127 5 0.031628 0.069645 0.126129 6 -0.286354 -0.206852 0.347574 7 0.004617 -0.048696 0.090974 8 0.003593 0.045625 0.087969 9 0.074818 0.221176 0.613098 10 0.083924 -0.011698 0.212777 11 -0.002612 -0.029299 0.172910 12 0.020240 1.338355 -1.673706 13 -0.066551 0.080901 0.172412 14 0.104168 0.111455 0.005546 15 0.073953 0.086412 0.181137 16 -0.106656 0.116094 0.007711 17 -0.005846 0.004624 0.104556 18 -0.002081 -0.371315 0.356023 19 0.021859 0.029653 0.016947 20 -0.119636 0.347531 0.492662 21 -0.016429 0.032699 0.012196 22 0.101296 0.351202 0.479342 23 -0.001083 0.055672 0.022352 24 -0.002553 -0.126577 0.044376 25 -0.038150 0.047826 0.217370 26 -0.021250 -0.020700 0.102264 27 0.037151 0.046872 0.230284 28 0.019313 -0.016310 0.108540 29 0.003644 0.033320 0.112467 30 0.001765 -0.030630 0.224181 31 -0.008067 -0.024709 0.094669 32 0.027310 -0.038848 -0.413182 33 0.011808 -0.027642 0.104127 34 -0.024649 -0.041593 -0.420371 35 -0.003585 -0.001407 0.105665 36 -0.009681 -0.019810 0.130165 37 -0.004379 -0.020275 0.001415 38 -0.000814 -0.011245 -0.004118 39 0.000643 -0.073145 -0.182957 40 0.011561 -0.019698 -0.028353 41 -0.002310 -0.064823 -0.167314 42 -0.008767 -0.017277 -0.021067 43 -0.012920 0.032393 -0.004953 44 0.084064 0.054554 -0.127559 45 0.002102 0.019785 -0.037518 46 0.008730 0.113813 -0.165821 47 0.006044 0.025409 -0.005135 48 -0.092939 0.056168 -0.155968 49 -0.002161 0.004560 -0.023375 50 -0.002831 -0.015717 -0.033366 51 0.008880 0.043279 -0.040342 52 0.026601 -0.023202 -0.002845 53 -0.006473 0.041193 -0.040532 54 -0.022729 -0.030553 -0.005468 55 -0.001126 0.015970 -0.023155 56 -0.027482 -0.004261 -0.014555 57 -0.005568 0.011121 -0.074970 58 0.023135 -0.015623 -0.067747 59 0.000026 0.019786 -0.044314 60 0.001256 0.005450 -0.138360 61 -0.007108 -0.002767 0.063746 62 -0.003101 -0.032446 0.051076 63 0.003823 0.000077 0.058656 64 0.024576 -0.030179 0.002367 65 0.011958 -0.002585 0.066364 66 -0.014376 -0.030546 0.012925 67 -0.003358 -0.022721 -0.049030 68 -0.002293 0.036779 -0.073920 69 -0.007118 -0.017415 -0.034864 70 -0.003287 0.014722 -0.040370 71 0.014150 -0.010417 -0.044755 72 0.008358 0.024200 -0.048396 73 0.000708 0.006291 -0.045382 74 -0.001343 0.014917 -0.037369 75 0.002728 0.006453 -0.042437 76 0.000910 0.015660 -0.028379 77 0.001033 0.005777 -0.047987 78 0.005399 0.013547 -0.038883 79 0.000706 0.001616 -0.006721 80 0.000708 -0.008983 0.002847 81 0.001307 -0.000601 -0.011549 82 0.000152 -0.004737 -0.000758 83 0.000669 -0.001112 -0.004805 84 0.000633 -0.007492 0.007133 85 0.001626 0.036183 0.095159 86 0.000383 0.032917 0.090553 87 -0.002466 0.042137 0.102417 88 -0.004112 0.033035 0.090900 89 -0.001273 0.034314 0.101110 90 0.000761 0.032227 0.095491 91 0.000464 -0.018008 -0.091082 92 -0.001062 -0.014960 -0.101848 93 0.000916 -0.019048 -0.096102 94 0.001377 -0.018308 -0.102583 95 -0.002302 -0.020814 -0.099561 96 -0.000837 -0.010129 -0.099077 97 0.000325 0.021349 0.152966 98 0.001126 0.021756 0.155961 99 -0.000496 0.021941 0.154339 100 0.000380 0.022294 0.155433 101 0.000674 0.020822 0.154246 102 0.000142 0.021700 0.156005 103 0.002015 -0.016816 0.014004 104 0.002057 -0.018611 0.015546 105 -0.001005 -0.016210 0.012132 106 -0.000842 -0.018175 0.013241 107 -0.000630 -0.015188 0.013100 108 -0.000067 -0.017430 0.016667 109 -0.000339 -0.169716 -0.168751 110 0.000376 -0.169998 -0.170142 111 0.000240 -0.168791 -0.168972 112 -0.000443 -0.169428 -0.169629 113 -0.000973 -0.168002 -0.170239 114 -0.000859 -0.169782 -0.169984 115 -0.000350 0.070290 -0.202379 116 -0.001195 0.070204 -0.202759 117 -0.000373 0.069922 -0.201239 118 -0.000614 0.068427 -0.203767 119 0.000418 0.067286 -0.202773 120 -0.000054 0.069910 -0.202430 121 -0.000047 0.066633 -0.342085 122 -0.000267 0.066593 -0.339443 123 0.000019 0.067564 -0.336584 124 0.000244 0.067635 -0.336236 125 -0.000078 0.066000 -0.349996 126 0.000246 0.065286 -0.350793 127 -0.000011 -0.030150 -0.205192 128 -0.000004 -0.030593 -0.207542 129 0.000038 -0.030968 -0.210111 130 -0.000043 -0.030986 -0.209718 131 -0.000013 -0.029032 -0.196889 132 -0.000021 -0.028981 -0.195932 133 -0.020437 -1.857960 1.107276 ---------------------------------------- Tot 0.017965 0.085503 -1.344527 ---------------------------------------- Max 1.857960 Res 0.192358 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.857960 constrained Stress-tensor-Voigt (kbar): -23.77 -22.97 -16.21 0.01 0.78 0.00 (Free)E + p*V (eV/cell) -117907.4625 Target enthalpy (eV/cell) -117976.8864 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.732 1.862 -0.033 1.657 1.810 1.685 -0.077 -0.119 -0.082 0.006 0.006 0.004 0.006 0.007 2 6.766 1.845 -0.029 1.658 1.916 1.641 -0.080 -0.142 -0.075 0.007 0.006 0.004 0.006 0.007 3 6.744 1.846 -0.026 1.634 1.917 1.633 -0.075 -0.139 -0.075 0.007 0.006 0.004 0.006 0.007 4 6.764 1.850 -0.030 1.636 1.897 1.676 -0.076 -0.141 -0.079 0.007 0.007 0.004 0.006 0.007 5 6.743 1.847 -0.026 1.634 1.916 1.633 -0.075 -0.139 -0.075 0.007 0.006 0.004 0.006 0.007 6 6.763 1.850 -0.030 1.636 1.897 1.676 -0.076 -0.141 -0.079 0.007 0.007 0.004 0.006 0.007 7 6.749 1.844 -0.026 1.620 1.918 1.656 -0.075 -0.140 -0.077 0.007 0.006 0.004 0.006 0.007 8 6.746 1.846 -0.026 1.623 1.913 1.652 -0.076 -0.138 -0.077 0.007 0.006 0.004 0.006 0.007 9 6.730 1.863 -0.033 1.657 1.806 1.686 -0.077 -0.118 -0.082 0.006 0.006 0.004 0.006 0.007 10 6.766 1.845 -0.029 1.659 1.916 1.641 -0.080 -0.142 -0.075 0.007 0.006 0.004 0.006 0.007 11 6.749 1.847 -0.027 1.656 1.907 1.626 -0.077 -0.138 -0.075 0.007 0.006 0.004 0.006 0.007 12 6.825 1.869 -0.049 1.783 1.774 1.729 -0.108 -0.111 -0.094 0.008 0.006 0.008 0.004 0.006 25 6.815 1.858 -0.043 1.759 1.769 1.752 -0.104 -0.112 -0.101 0.007 0.008 0.006 0.008 0.007 26 6.814 1.859 -0.043 1.755 1.771 1.752 -0.102 -0.113 -0.102 0.007 0.008 0.006 0.008 0.007 27 6.815 1.858 -0.043 1.760 1.769 1.752 -0.104 -0.112 -0.101 0.007 0.008 0.006 0.008 0.007 28 6.814 1.859 -0.043 1.755 1.772 1.753 -0.102 -0.113 -0.102 0.007 0.008 0.006 0.008 0.007 29 6.823 1.858 -0.044 1.763 1.775 1.754 -0.105 -0.113 -0.102 0.007 0.008 0.006 0.008 0.007 30 6.824 1.858 -0.044 1.765 1.766 1.764 -0.105 -0.110 -0.105 0.007 0.008 0.006 0.008 0.007 31 6.812 1.859 -0.043 1.757 1.769 1.750 -0.102 -0.112 -0.101 0.007 0.008 0.006 0.008 0.007 32 6.842 1.859 -0.048 1.779 1.767 1.773 -0.110 -0.108 -0.108 0.007 0.009 0.006 0.008 0.007 33 6.813 1.859 -0.043 1.758 1.769 1.750 -0.102 -0.112 -0.101 0.007 0.008 0.006 0.008 0.007 34 6.843 1.859 -0.048 1.780 1.767 1.774 -0.110 -0.108 -0.108 0.007 0.009 0.006 0.008 0.007 35 6.811 1.859 -0.043 1.755 1.767 1.752 -0.102 -0.112 -0.101 0.007 0.008 0.006 0.008 0.007 36 6.814 1.858 -0.043 1.755 1.774 1.750 -0.102 -0.113 -0.101 0.007 0.008 0.006 0.008 0.007 49 6.823 1.854 -0.042 1.767 1.758 1.766 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 50 6.822 1.855 -0.042 1.768 1.754 1.766 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 51 6.826 1.854 -0.042 1.768 1.761 1.766 -0.105 -0.105 -0.106 0.007 0.008 0.006 0.008 0.006 52 6.823 1.854 -0.042 1.769 1.757 1.765 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 53 6.826 1.854 -0.042 1.768 1.761 1.766 -0.105 -0.105 -0.106 0.007 0.008 0.006 0.008 0.006 54 6.823 1.854 -0.042 1.769 1.757 1.765 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 55 6.824 1.856 -0.043 1.765 1.762 1.766 -0.105 -0.108 -0.105 0.007 0.008 0.006 0.008 0.007 56 6.826 1.855 -0.043 1.766 1.763 1.767 -0.105 -0.108 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.824 1.855 -0.042 1.765 1.761 1.766 -0.105 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 58 6.826 1.855 -0.043 1.766 1.763 1.767 -0.105 -0.108 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.825 1.855 -0.043 1.765 1.764 1.765 -0.105 -0.108 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.831 1.855 -0.043 1.769 1.765 1.770 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.829 1.855 -0.043 1.771 1.763 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.770 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.830 1.855 -0.043 1.770 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 79 6.816 1.855 -0.041 1.765 1.748 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.816 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.137 0.320 0.250 1.956 1.975 1.963 1.977 1.951 0.010 0.009 0.010 0.009 0.010 0.234 0.233 0.229 14 11.116 0.295 0.263 1.952 1.975 1.960 1.975 1.946 0.011 0.009 0.011 0.009 0.011 0.231 0.236 0.233 15 11.138 0.321 0.249 1.956 1.975 1.963 1.977 1.951 0.010 0.009 0.010 0.009 0.010 0.234 0.233 0.229 16 11.116 0.295 0.263 1.952 1.975 1.960 1.975 1.946 0.011 0.009 0.011 0.009 0.011 0.231 0.236 0.233 17 11.139 0.300 0.264 1.958 1.971 1.964 1.978 1.956 0.010 0.009 0.010 0.008 0.010 0.238 0.236 0.228 18 11.150 0.333 0.245 1.962 1.980 1.967 1.974 1.965 0.008 0.006 0.009 0.008 0.009 0.208 0.233 0.241 19 11.121 0.300 0.261 1.948 1.975 1.961 1.974 1.951 0.011 0.009 0.011 0.009 0.011 0.232 0.235 0.232 20 11.155 0.273 0.298 1.969 1.974 1.963 1.974 1.969 0.007 0.008 0.008 0.007 0.007 0.235 0.240 0.224 21 11.121 0.300 0.261 1.948 1.975 1.961 1.974 1.951 0.011 0.009 0.011 0.009 0.011 0.232 0.235 0.232 22 11.156 0.271 0.300 1.969 1.974 1.963 1.974 1.969 0.007 0.008 0.008 0.007 0.007 0.235 0.240 0.225 23 11.114 0.299 0.262 1.949 1.974 1.960 1.974 1.945 0.012 0.010 0.012 0.010 0.012 0.230 0.235 0.231 24 11.134 0.303 0.261 1.957 1.974 1.962 1.976 1.947 0.010 0.009 0.011 0.008 0.010 0.232 0.236 0.237 37 11.159 0.322 0.245 1.972 1.979 1.971 1.979 1.971 0.006 0.005 0.007 0.005 0.007 0.231 0.226 0.233 38 11.154 0.316 0.249 1.971 1.979 1.970 1.979 1.970 0.007 0.005 0.007 0.005 0.007 0.232 0.226 0.232 39 11.154 0.307 0.254 1.972 1.979 1.971 1.979 1.972 0.006 0.005 0.007 0.005 0.007 0.228 0.228 0.234 40 11.159 0.320 0.246 1.971 1.979 1.971 1.979 1.972 0.006 0.005 0.007 0.005 0.007 0.233 0.226 0.230 41 11.155 0.308 0.253 1.972 1.979 1.971 1.979 1.972 0.006 0.005 0.007 0.005 0.007 0.228 0.228 0.234 42 11.159 0.321 0.246 1.972 1.979 1.971 1.979 1.972 0.006 0.005 0.007 0.005 0.007 0.233 0.226 0.230 43 11.156 0.319 0.247 1.972 1.978 1.970 1.978 1.972 0.006 0.005 0.007 0.006 0.007 0.231 0.224 0.234 44 11.156 0.310 0.252 1.974 1.979 1.971 1.978 1.971 0.006 0.005 0.007 0.005 0.006 0.232 0.227 0.231 45 11.155 0.316 0.248 1.972 1.978 1.971 1.978 1.972 0.006 0.005 0.007 0.006 0.007 0.231 0.224 0.234 46 11.140 0.289 0.260 1.974 1.979 1.971 1.978 1.973 0.006 0.005 0.007 0.005 0.006 0.231 0.226 0.230 47 11.155 0.318 0.247 1.972 1.978 1.970 1.978 1.972 0.006 0.005 0.007 0.006 0.007 0.231 0.224 0.233 48 11.155 0.308 0.253 1.974 1.979 1.971 1.979 1.971 0.006 0.005 0.007 0.005 0.006 0.232 0.227 0.231 61 11.166 0.321 0.243 1.975 1.979 1.972 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 62 11.166 0.321 0.243 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 63 11.165 0.321 0.243 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 64 11.165 0.318 0.245 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 65 11.166 0.322 0.243 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 66 11.165 0.319 0.245 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 67 11.170 0.337 0.234 1.975 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.227 0.230 68 11.170 0.337 0.234 1.975 1.979 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.228 0.231 69 11.171 0.338 0.234 1.975 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.227 0.230 70 11.171 0.338 0.234 1.975 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.227 0.231 71 11.170 0.337 0.234 1.975 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.227 0.230 72 11.170 0.337 0.234 1.975 1.979 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.227 0.231 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.169 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.006 0.008 0.006 0.006 0.228 0.228 0.228 92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.006 0.008 0.006 0.006 0.228 0.228 0.228 93 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.006 0.008 0.006 0.006 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.289 1.319 0.015 0.183 0.277 0.164 0.037 0.044 0.027 0.047 0.039 0.052 0.055 0.031 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 247 MB siesta: ============================== Begin CG move = 6 ============================== outcoor: Atomic coordinates (fractional): 0.48082657 0.42282879 0.37362886 1 1 O 0.48562431 0.92055900 0.37238270 1 2 O 0.98446120 0.17033364 0.37265626 1 3 O 0.98302504 0.67191898 0.37323316 1 4 O 0.65093733 0.17038205 0.37274535 1 5 O 0.65232936 0.67192622 0.37330487 1 6 O 0.81765640 0.42116616 0.37232435 1 7 O 0.81765589 0.92101327 0.37221842 1 8 O 0.15467935 0.42294352 0.37373870 1 9 O 0.14981571 0.92053431 0.37244917 1 10 O 0.31773828 0.16948022 0.37283084 1 11 O 0.31759159 0.66285475 0.37784910 1 12 O 0.65138608 0.33699544 0.36401739 2 13 Zn 0.65148965 0.83746764 0.36391210 2 14 Zn 0.98398005 0.33705349 0.36405215 2 15 Zn 0.98392787 0.83755130 0.36393649 2 16 Zn 0.31772875 0.33413318 0.36340955 2 17 Zn 0.31769546 0.84573220 0.36329953 2 18 Zn 0.48455973 0.08753000 0.36377773 2 19 Zn 0.49741991 0.58533575 0.36093782 2 20 Zn 0.15093231 0.08747211 0.36381225 2 21 Zn 0.13796939 0.58530556 0.36088380 2 22 Zn 0.81761948 0.08776961 0.36382385 2 23 Zn 0.81760943 0.58838579 0.36381380 2 24 Zn 0.65055153 0.32927589 0.32111138 1 25 O 0.65092118 0.82874933 0.32105299 1 26 O 0.98491039 0.32947375 0.32114874 1 27 O 0.98451907 0.82889361 0.32108700 1 28 O 0.31766611 0.32933826 0.32101966 1 29 O 0.31767909 0.82738063 0.32139696 1 30 O 0.48432087 0.08113900 0.32064472 1 31 O 0.48320814 0.58169284 0.32066209 1 32 O 0.15124276 0.08105969 0.32068206 1 33 O 0.15232347 0.58161771 0.32067160 1 34 O 0.81758627 0.08095546 0.32069384 1 35 O 0.81763199 0.58108944 0.32067075 1 36 O 0.81772329 0.41263520 0.30913965 2 37 Zn 0.81771437 0.91279159 0.30913935 2 38 Zn 0.15105460 0.41249297 0.30902004 2 39 Zn 0.15099865 0.91291567 0.30914060 2 40 Zn 0.48436885 0.41246660 0.30902999 2 41 Zn 0.48440438 0.91289061 0.30914734 2 42 Zn 0.65106203 0.16279446 0.30768028 2 43 Zn 0.65140154 0.66289029 0.30759884 2 44 Zn 0.31769582 0.16279238 0.30767840 2 45 Zn 0.31768534 0.66286631 0.30727999 2 46 Zn 0.98437598 0.16283870 0.30786915 2 47 Zn 0.98401541 0.66295509 0.30776308 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31622252 0.58070669 0.40776505 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 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 -5.8087 D Electric field for dipole correction = 0.000000 0.000000 0.001606 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117977.0217 -117976.9114 -117977.0090 0.4082 -4.9876 Dipole moment in unit cell = 0.0000 0.0000 -45.7407 D Electric field for dipole correction = 0.000000 0.000000 0.012643 Ry/Bohr/e siesta: 2 -118258.1714 -117969.0114 -117969.1095 4.8106 -3.2086 Dipole moment in unit cell = 0.0000 0.0000 -6.2302 D Electric field for dipole correction = 0.000000 0.000000 0.001722 Ry/Bohr/e siesta: 3 -117976.8983 -117976.8878 -117976.9860 0.3506 -4.9813 Dipole moment in unit cell = 0.0000 0.0000 -6.6099 D Electric field for dipole correction = 0.000000 0.000000 0.001827 Ry/Bohr/e siesta: 4 -117976.8379 -117976.8605 -117976.9634 0.1783 -4.9735 Dipole moment in unit cell = 0.0000 0.0000 -6.6858 D Electric field for dipole correction = 0.000000 0.000000 0.001848 Ry/Bohr/e siesta: 5 -117976.8329 -117976.8525 -117976.9538 0.0952 -4.9760 Dipole moment in unit cell = 0.0000 0.0000 -6.5995 D Electric field for dipole correction = 0.000000 0.000000 0.001824 Ry/Bohr/e siesta: 6 -117976.8251 -117976.8518 -117976.9498 0.0834 -4.9953 Dipole moment in unit cell = 0.0000 0.0000 -6.6017 D Electric field for dipole correction = 0.000000 0.000000 0.001825 Ry/Bohr/e siesta: 7 -117976.8234 -117976.8417 -117976.9409 0.0580 -5.0116 Dipole moment in unit cell = 0.0000 0.0000 -6.6344 D Electric field for dipole correction = 0.000000 0.000000 0.001834 Ry/Bohr/e siesta: 8 -117976.8206 -117976.8330 -117976.9303 0.0533 -5.0137 Dipole moment in unit cell = 0.0000 0.0000 -6.6910 D Electric field for dipole correction = 0.000000 0.000000 0.001849 Ry/Bohr/e siesta: 9 -117976.8175 -117976.8235 -117976.9215 0.0490 -5.0080 Dipole moment in unit cell = 0.0000 0.0000 -6.6786 D Electric field for dipole correction = 0.000000 0.000000 0.001846 Ry/Bohr/e siesta: 10 -117976.8192 -117976.8059 -117976.9052 0.0368 -5.0180 Dipole moment in unit cell = 0.0000 0.0000 -6.7139 D Electric field for dipole correction = 0.000000 0.000000 0.001856 Ry/Bohr/e siesta: 11 -117976.8177 -117976.7919 -117976.8904 0.0289 -5.0140 Dipole moment in unit cell = 0.0000 0.0000 -6.7728 D Electric field for dipole correction = 0.000000 0.000000 0.001872 Ry/Bohr/e siesta: 12 -117976.8164 -117976.7657 -117976.8656 0.0152 -5.0006 Dipole moment in unit cell = 0.0000 0.0000 -6.7754 D Electric field for dipole correction = 0.000000 0.000000 0.001873 Ry/Bohr/e siesta: 13 -117976.8167 -117976.7581 -117976.8576 0.0141 -4.9992 Dipole moment in unit cell = 0.0000 0.0000 -6.7526 D Electric field for dipole correction = 0.000000 0.000000 0.001866 Ry/Bohr/e siesta: 14 -117976.8165 -117976.7573 -117976.8568 0.0064 -5.0010 Dipole moment in unit cell = 0.0000 0.0000 -6.7461 D Electric field for dipole correction = 0.000000 0.000000 0.001865 Ry/Bohr/e siesta: 15 -117976.8163 -117976.7574 -117976.8564 0.0051 -5.0020 Dipole moment in unit cell = 0.0000 0.0000 -6.7069 D Electric field for dipole correction = 0.000000 0.000000 0.001854 Ry/Bohr/e siesta: 16 -117976.8161 -117976.7660 -117976.8651 0.0022 -5.0048 Dipole moment in unit cell = 0.0000 0.0000 -6.7084 D Electric field for dipole correction = 0.000000 0.000000 0.001854 Ry/Bohr/e siesta: 17 -117976.8162 -117976.7662 -117976.8651 0.0021 -5.0045 Dipole moment in unit cell = 0.0000 0.0000 -6.7032 D Electric field for dipole correction = 0.000000 0.000000 0.001853 Ry/Bohr/e siesta: 18 -117976.8160 -117976.7731 -117976.8719 0.0021 -5.0046 Dipole moment in unit cell = 0.0000 0.0000 -6.7088 D Electric field for dipole correction = 0.000000 0.000000 0.001854 Ry/Bohr/e siesta: 19 -117976.8161 -117976.7738 -117976.8728 0.0019 -5.0038 Dipole moment in unit cell = 0.0000 0.0000 -6.7137 D Electric field for dipole correction = 0.000000 0.000000 0.001856 Ry/Bohr/e siesta: 20 -117976.8159 -117976.7852 -117976.8840 0.0012 -5.0027 Dipole moment in unit cell = 0.0000 0.0000 -6.7159 D Electric field for dipole correction = 0.000000 0.000000 0.001856 Ry/Bohr/e siesta: 21 -117976.8158 -117976.7863 -117976.8851 0.0010 -5.0024 Dipole moment in unit cell = 0.0000 0.0000 -6.7167 D Electric field for dipole correction = 0.000000 0.000000 0.001857 Ry/Bohr/e siesta: 22 -117976.8158 -117976.7872 -117976.8860 0.0008 -5.0025 Dipole moment in unit cell = 0.0000 0.0000 -6.7169 D Electric field for dipole correction = 0.000000 0.000000 0.001857 Ry/Bohr/e siesta: 23 -117976.8159 -117976.7901 -117976.8889 0.0014 -5.0027 Dipole moment in unit cell = 0.0000 0.0000 -6.7159 D Electric field for dipole correction = 0.000000 0.000000 0.001856 Ry/Bohr/e siesta: 24 -117976.8159 -117976.7955 -117976.8943 0.0006 -5.0025 Dipole moment in unit cell = 0.0000 0.0000 -6.7161 D Electric field for dipole correction = 0.000000 0.000000 0.001856 Ry/Bohr/e siesta: 25 -117976.8159 -117976.7972 -117976.8960 0.0005 -5.0023 Dipole moment in unit cell = 0.0000 0.0000 -6.7135 D Electric field for dipole correction = 0.000000 0.000000 0.001856 Ry/Bohr/e siesta: 26 -117976.8159 -117976.8023 -117976.9012 0.0004 -5.0024 Dipole moment in unit cell = 0.0000 0.0000 -6.7132 D Electric field for dipole correction = 0.000000 0.000000 0.001856 Ry/Bohr/e siesta: E_KS(eV) = -117976.8028 siesta: Atomic forces (eV/Ang): 1 -0.043391 0.079743 0.660638 2 0.061575 0.050676 0.234162 3 -0.009041 0.042282 0.130869 4 0.000520 -0.009825 0.413393 5 0.004793 0.039377 0.136735 6 0.001089 -0.004809 0.412390 7 0.001493 0.022530 0.127083 8 0.003249 0.052875 0.117927 9 0.051698 0.089102 0.664408 10 -0.060839 0.049562 0.236120 11 -0.000147 -0.116249 0.191601 12 0.012611 0.761968 -0.780699 13 -0.185152 0.115371 0.158148 14 0.056689 0.055209 0.016933 15 0.194064 0.115833 0.162121 16 -0.059389 0.055111 0.016782 17 -0.007155 0.079674 0.077904 18 -0.001579 -0.494762 0.309483 19 0.033922 0.026195 0.021455 20 -0.327280 0.302251 0.327624 21 -0.032765 0.025731 0.016539 22 0.316429 0.290919 0.338812 23 0.003418 0.028568 0.015824 24 0.004835 -0.090242 0.061354 25 -0.041719 0.048044 0.204105 26 -0.023941 -0.035742 0.097330 27 0.042501 0.048959 0.216036 28 0.023511 -0.028890 0.104134 29 0.001719 0.036888 0.095472 30 0.000631 -0.053970 0.204466 31 -0.014437 -0.026210 0.088006 32 0.005605 -0.044722 -0.414535 33 0.013855 -0.027406 0.096309 34 -0.005666 -0.047794 -0.428449 35 -0.001625 0.000798 0.096902 36 -0.006612 -0.028507 0.122367 37 -0.004026 0.000491 -0.016651 38 -0.002043 -0.007867 -0.015666 39 0.005557 -0.053368 -0.174728 40 0.003025 -0.016442 -0.041279 41 -0.002599 -0.044143 -0.159819 42 -0.000484 -0.012387 -0.033838 43 -0.003713 0.025937 -0.012296 44 0.082184 0.087479 -0.137523 45 0.003161 0.013613 -0.043517 46 0.011275 0.108946 -0.154132 47 0.001482 0.014274 -0.011632 48 -0.084891 0.073238 -0.165151 49 -0.002104 0.005137 -0.023942 50 -0.002785 -0.014180 -0.033007 51 0.008853 0.042593 -0.027873 52 0.024042 -0.020923 -0.003347 53 -0.006494 0.040253 -0.028906 54 -0.020186 -0.028098 -0.006150 55 -0.000999 0.014285 -0.024868 56 -0.027204 -0.004082 -0.004980 57 -0.005675 0.009392 -0.075657 58 0.023087 -0.015622 -0.057093 59 0.000057 0.018192 -0.042239 60 0.001031 0.002974 -0.117611 61 -0.007001 -0.002693 0.066396 62 -0.003199 -0.031035 0.056034 63 0.004034 -0.000487 0.061049 64 0.024017 -0.029154 0.007719 65 0.011619 -0.003069 0.068857 66 -0.013732 -0.029443 0.017900 67 -0.003213 -0.021000 -0.045027 68 -0.002244 0.034985 -0.067787 69 -0.006716 -0.016583 -0.030887 70 -0.002696 0.012724 -0.036193 71 0.013617 -0.009437 -0.040642 72 0.007743 0.022036 -0.044050 73 0.000694 0.006530 -0.046065 74 -0.001334 0.014700 -0.038755 75 0.002652 0.006778 -0.043018 76 0.000906 0.015460 -0.029541 77 0.001084 0.006114 -0.048557 78 0.005355 0.013326 -0.039993 79 0.000702 0.001365 -0.007247 80 0.000709 -0.008750 0.002152 81 0.001312 -0.000803 -0.012246 82 0.000085 -0.004513 -0.001755 83 0.000664 -0.001331 -0.005517 84 0.000714 -0.007226 0.006096 85 0.001574 0.036005 0.095088 86 0.000245 0.033038 0.090790 87 -0.002464 0.041811 0.102109 88 -0.004097 0.032965 0.091012 89 -0.001218 0.034141 0.101020 90 0.000883 0.032353 0.095763 91 0.000409 -0.017801 -0.091425 92 -0.001181 -0.015132 -0.102090 93 0.000905 -0.018647 -0.096285 94 0.001364 -0.018386 -0.102804 95 -0.002243 -0.020594 -0.099885 96 -0.000712 -0.010307 -0.099317 97 0.000323 0.021371 0.153574 98 0.001121 0.021818 0.156590 99 -0.000482 0.021942 0.154887 100 0.000384 0.022327 0.155967 101 0.000668 0.020828 0.154788 102 0.000118 0.021755 0.156522 103 0.002033 -0.016805 0.014441 104 0.002038 -0.018527 0.015907 105 -0.001027 -0.016213 0.012637 106 -0.000867 -0.018119 0.013687 107 -0.000615 -0.015174 0.013595 108 -0.000054 -0.017401 0.017120 109 -0.000316 -0.169555 -0.169040 110 0.000400 -0.169901 -0.170459 111 0.000219 -0.168632 -0.169256 112 -0.000464 -0.169332 -0.169944 113 -0.000977 -0.167899 -0.170499 114 -0.000860 -0.169718 -0.170262 115 -0.000354 0.070104 -0.202778 116 -0.001210 0.070060 -0.203090 117 -0.000372 0.069739 -0.201637 118 -0.000601 0.068285 -0.204098 119 0.000413 0.067133 -0.203206 120 -0.000055 0.069788 -0.202809 121 -0.000033 0.066683 -0.341356 122 -0.000296 0.066647 -0.338699 123 0.000016 0.067634 -0.335851 124 0.000270 0.067681 -0.335497 125 -0.000085 0.066059 -0.349273 126 0.000263 0.065328 -0.350054 127 -0.000012 -0.030211 -0.205688 128 -0.000007 -0.030673 -0.208027 129 0.000038 -0.031032 -0.210612 130 -0.000043 -0.031072 -0.210210 131 -0.000011 -0.029093 -0.197386 132 -0.000017 -0.029061 -0.196419 133 -0.011721 -1.248471 0.341818 ---------------------------------------- Tot 0.031081 0.124467 -1.283878 ---------------------------------------- Max 1.248471 Res 0.143430 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.248471 constrained Stress-tensor-Voigt (kbar): -24.16 -23.04 -15.90 0.01 0.51 0.01 (Free)E + p*V (eV/cell) -117907.3097 Target enthalpy (eV/cell) -117976.9016 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.734 1.861 -0.033 1.657 1.814 1.685 -0.077 -0.120 -0.082 0.006 0.006 0.004 0.006 0.007 2 6.767 1.844 -0.029 1.659 1.916 1.643 -0.080 -0.142 -0.075 0.007 0.006 0.004 0.006 0.007 3 6.745 1.846 -0.026 1.635 1.917 1.634 -0.075 -0.139 -0.075 0.007 0.006 0.004 0.006 0.007 4 6.767 1.848 -0.030 1.639 1.899 1.677 -0.077 -0.141 -0.078 0.007 0.007 0.004 0.006 0.007 5 6.745 1.846 -0.026 1.634 1.916 1.633 -0.075 -0.139 -0.075 0.007 0.006 0.004 0.006 0.007 6 6.767 1.849 -0.030 1.638 1.899 1.677 -0.077 -0.141 -0.078 0.007 0.007 0.004 0.006 0.007 7 6.752 1.843 -0.026 1.621 1.920 1.656 -0.076 -0.140 -0.077 0.007 0.006 0.004 0.006 0.007 8 6.748 1.845 -0.026 1.625 1.913 1.652 -0.076 -0.138 -0.077 0.007 0.006 0.004 0.006 0.007 9 6.732 1.861 -0.033 1.657 1.811 1.685 -0.077 -0.119 -0.082 0.006 0.006 0.004 0.006 0.007 10 6.767 1.845 -0.029 1.659 1.916 1.643 -0.080 -0.142 -0.075 0.007 0.006 0.004 0.006 0.007 11 6.751 1.846 -0.027 1.656 1.909 1.627 -0.076 -0.138 -0.075 0.007 0.006 0.004 0.006 0.007 12 6.804 1.863 -0.045 1.773 1.759 1.727 -0.106 -0.105 -0.094 0.008 0.006 0.007 0.004 0.006 25 6.816 1.858 -0.043 1.759 1.770 1.752 -0.104 -0.112 -0.101 0.007 0.008 0.006 0.008 0.007 26 6.813 1.859 -0.043 1.755 1.771 1.753 -0.102 -0.113 -0.102 0.007 0.008 0.006 0.008 0.007 27 6.816 1.858 -0.043 1.760 1.770 1.752 -0.104 -0.112 -0.101 0.007 0.008 0.006 0.008 0.007 28 6.814 1.859 -0.043 1.755 1.771 1.753 -0.102 -0.113 -0.102 0.007 0.008 0.006 0.008 0.007 29 6.822 1.858 -0.044 1.763 1.774 1.754 -0.105 -0.113 -0.102 0.007 0.008 0.006 0.008 0.007 30 6.824 1.858 -0.044 1.765 1.767 1.763 -0.105 -0.111 -0.105 0.007 0.008 0.006 0.008 0.007 31 6.813 1.859 -0.043 1.758 1.769 1.750 -0.102 -0.112 -0.101 0.007 0.008 0.006 0.008 0.007 32 6.840 1.859 -0.048 1.777 1.768 1.772 -0.110 -0.108 -0.108 0.007 0.009 0.006 0.008 0.007 33 6.813 1.859 -0.043 1.758 1.770 1.750 -0.102 -0.112 -0.101 0.007 0.008 0.006 0.008 0.007 34 6.841 1.859 -0.048 1.778 1.768 1.772 -0.110 -0.108 -0.108 0.007 0.009 0.006 0.008 0.007 35 6.811 1.859 -0.043 1.755 1.767 1.752 -0.102 -0.112 -0.101 0.007 0.008 0.006 0.008 0.007 36 6.814 1.858 -0.043 1.755 1.774 1.751 -0.103 -0.113 -0.101 0.007 0.008 0.006 0.008 0.007 49 6.822 1.854 -0.042 1.767 1.758 1.765 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 50 6.821 1.855 -0.042 1.768 1.754 1.766 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 51 6.825 1.854 -0.042 1.768 1.760 1.766 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 52 6.822 1.854 -0.042 1.768 1.757 1.765 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 53 6.825 1.854 -0.042 1.768 1.760 1.766 -0.105 -0.105 -0.106 0.007 0.008 0.006 0.008 0.006 54 6.823 1.854 -0.042 1.768 1.757 1.765 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 55 6.824 1.856 -0.043 1.765 1.762 1.766 -0.105 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 56 6.826 1.855 -0.043 1.765 1.763 1.767 -0.105 -0.108 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.823 1.855 -0.042 1.765 1.761 1.766 -0.105 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 58 6.825 1.855 -0.042 1.765 1.762 1.767 -0.105 -0.108 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.825 1.855 -0.043 1.765 1.763 1.765 -0.105 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 60 6.830 1.855 -0.043 1.768 1.765 1.769 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.829 1.855 -0.043 1.771 1.763 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.770 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.770 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.830 1.855 -0.043 1.770 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 77 6.829 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 79 6.816 1.855 -0.041 1.765 1.748 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.816 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.135 0.318 0.251 1.956 1.975 1.963 1.977 1.950 0.010 0.009 0.011 0.009 0.010 0.233 0.233 0.229 14 11.116 0.296 0.262 1.953 1.975 1.960 1.975 1.946 0.011 0.009 0.011 0.009 0.011 0.230 0.235 0.233 15 11.135 0.319 0.251 1.956 1.975 1.963 1.977 1.951 0.010 0.009 0.010 0.009 0.010 0.234 0.233 0.229 16 11.116 0.296 0.262 1.953 1.975 1.960 1.975 1.946 0.011 0.009 0.011 0.009 0.011 0.230 0.235 0.233 17 11.136 0.297 0.266 1.957 1.971 1.963 1.978 1.956 0.010 0.009 0.010 0.008 0.010 0.238 0.237 0.228 18 11.145 0.327 0.248 1.961 1.980 1.966 1.973 1.964 0.008 0.006 0.009 0.009 0.009 0.210 0.234 0.241 19 11.120 0.300 0.261 1.949 1.975 1.961 1.974 1.952 0.011 0.009 0.011 0.009 0.011 0.232 0.235 0.232 20 11.149 0.262 0.304 1.968 1.974 1.962 1.974 1.967 0.007 0.008 0.008 0.007 0.008 0.235 0.241 0.225 21 11.120 0.300 0.261 1.948 1.975 1.961 1.974 1.952 0.011 0.009 0.011 0.009 0.011 0.232 0.235 0.232 22 11.149 0.260 0.306 1.968 1.974 1.962 1.974 1.968 0.007 0.008 0.008 0.007 0.008 0.235 0.241 0.226 23 11.114 0.298 0.263 1.949 1.974 1.960 1.974 1.946 0.012 0.010 0.012 0.010 0.012 0.230 0.235 0.231 24 11.134 0.304 0.260 1.958 1.974 1.962 1.977 1.948 0.010 0.009 0.010 0.008 0.010 0.232 0.236 0.236 37 11.159 0.321 0.246 1.972 1.979 1.971 1.979 1.971 0.006 0.005 0.007 0.005 0.007 0.231 0.226 0.233 38 11.154 0.315 0.249 1.971 1.979 1.970 1.979 1.970 0.007 0.005 0.007 0.006 0.007 0.232 0.225 0.232 39 11.154 0.308 0.253 1.972 1.979 1.971 1.979 1.972 0.006 0.005 0.007 0.005 0.007 0.228 0.227 0.234 40 11.158 0.319 0.247 1.971 1.979 1.971 1.979 1.971 0.006 0.005 0.007 0.005 0.007 0.232 0.226 0.231 41 11.154 0.309 0.253 1.972 1.979 1.971 1.979 1.972 0.006 0.005 0.007 0.005 0.007 0.228 0.227 0.234 42 11.158 0.320 0.247 1.971 1.979 1.971 1.979 1.971 0.006 0.005 0.007 0.005 0.007 0.232 0.226 0.231 43 11.155 0.318 0.247 1.972 1.978 1.970 1.978 1.972 0.006 0.006 0.008 0.006 0.007 0.231 0.224 0.234 44 11.156 0.311 0.252 1.974 1.979 1.971 1.978 1.971 0.006 0.005 0.007 0.005 0.006 0.232 0.227 0.231 45 11.155 0.316 0.249 1.972 1.978 1.971 1.978 1.972 0.006 0.005 0.007 0.006 0.007 0.231 0.224 0.234 46 11.141 0.292 0.259 1.974 1.979 1.971 1.978 1.973 0.006 0.005 0.007 0.005 0.006 0.231 0.225 0.231 47 11.154 0.317 0.248 1.972 1.978 1.970 1.978 1.972 0.006 0.006 0.007 0.006 0.007 0.231 0.224 0.233 48 11.155 0.309 0.253 1.974 1.979 1.971 1.978 1.971 0.006 0.005 0.007 0.005 0.006 0.232 0.227 0.231 61 11.166 0.321 0.243 1.975 1.979 1.972 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 62 11.166 0.321 0.243 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 63 11.165 0.321 0.243 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 64 11.165 0.319 0.245 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 65 11.166 0.322 0.243 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 66 11.165 0.319 0.244 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 67 11.170 0.337 0.234 1.975 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.227 0.230 68 11.170 0.337 0.234 1.975 1.979 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.228 0.231 69 11.171 0.338 0.234 1.975 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.227 0.230 70 11.170 0.338 0.234 1.975 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.227 0.231 71 11.170 0.337 0.234 1.975 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.227 0.230 72 11.170 0.337 0.234 1.975 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.227 0.231 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.169 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.006 0.008 0.006 0.006 0.228 0.228 0.228 92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.006 0.008 0.006 0.006 0.228 0.228 0.228 93 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.006 0.008 0.006 0.006 0.228 0.228 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.006 0.008 0.006 0.006 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.006 0.008 0.006 0.006 0.228 0.228 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.329 1.368 0.013 0.180 0.282 0.159 0.036 0.046 0.025 0.044 0.040 0.051 0.054 0.030 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 2. Mean atomic displacement = 0.0229 * Maximum dynamic memory allocated = 251 MB siesta: ============================== Begin CG move = 7 ============================== outcoor: Atomic coordinates (fractional): 0.48034329 0.42304345 0.37463879 1 1 O 0.48656819 0.92097245 0.37277896 1 2 O 0.98447904 0.17046359 0.37289238 1 3 O 0.98185399 0.67260341 0.37389659 1 4 O 0.65087816 0.17050517 0.37298602 1 5 O 0.65345586 0.67261620 0.37396192 1 6 O 0.81765798 0.42152030 0.37258498 1 7 O 0.81767408 0.92133650 0.37245205 1 8 O 0.15522268 0.42323357 0.37476184 1 9 O 0.14888154 0.92094766 0.37284784 1 10 O 0.31774382 0.16852893 0.37315367 1 11 O 0.31764137 0.66537954 0.37769639 1 12 O 0.64991354 0.33767140 0.36423436 2 13 Zn 0.65172781 0.83764737 0.36395893 2 14 Zn 0.98552014 0.33772166 0.36427530 2 15 Zn 0.98368759 0.83771053 0.36398264 2 16 Zn 0.31768687 0.33454134 0.36346944 2 17 Zn 0.31769040 0.84343164 0.36362474 2 18 Zn 0.48482526 0.08762956 0.36382648 2 19 Zn 0.49568952 0.58656949 0.36100448 2 20 Zn 0.15066146 0.08755858 0.36385673 2 21 Zn 0.13965899 0.58645809 0.36096391 2 22 Zn 0.81765330 0.08784679 0.36386005 2 23 Zn 0.81765200 0.58804511 0.36392152 2 24 Zn 0.65023903 0.32955958 0.32135538 1 25 O 0.65075122 0.82850127 0.32116493 1 26 O 0.98523341 0.32976073 0.32140518 1 27 O 0.98468881 0.82867868 0.32120490 1 28 O 0.31766526 0.32957392 0.32111910 1 29 O 0.31767367 0.82689224 0.32165921 1 30 O 0.48420635 0.08099221 0.32073936 1 31 O 0.48307228 0.58148224 0.32013301 1 32 O 0.15133496 0.08091368 0.32078472 1 33 O 0.15244360 0.58139344 0.32011702 1 34 O 0.81758909 0.08095922 0.32079760 1 35 O 0.81761022 0.58091432 0.32080724 1 36 O 0.81769677 0.41266463 0.30910933 2 37 Zn 0.81769742 0.91274723 0.30911194 2 38 Zn 0.15110216 0.41220761 0.30879457 2 39 Zn 0.15097498 0.91284305 0.30908259 2 40 Zn 0.48433952 0.41223386 0.30882032 2 41 Zn 0.48443530 0.91284164 0.30909700 2 42 Zn 0.65106277 0.16290358 0.30765986 2 43 Zn 0.65193120 0.66342222 0.30741559 2 44 Zn 0.31771414 0.16281439 0.30761968 2 45 Zn 0.31775372 0.66343083 0.30705939 2 46 Zn 0.98437118 0.16287238 0.30784610 2 47 Zn 0.98346449 0.66339590 0.30755025 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31618692 0.57516575 0.40773808 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 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 -7.3655 D Electric field for dipole correction = 0.000000 0.000000 0.002036 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117977.1808 -117976.3750 -117976.4738 0.2252 -5.0361 Dipole moment in unit cell = 0.0000 0.0000 9.9933 D Electric field for dipole correction = 0.000000 0.000000 -0.002762 Ry/Bohr/e siesta: 2 -118007.0896 -117975.1770 -117975.2592 1.1156 -3.1451 Dipole moment in unit cell = 0.0000 0.0000 -6.5562 D Electric field for dipole correction = 0.000000 0.000000 0.001812 Ry/Bohr/e siesta: 3 -117977.1021 -117976.4110 -117976.5363 0.2838 -5.0671 Dipole moment in unit cell = 0.0000 0.0000 -6.9365 D Electric field for dipole correction = 0.000000 0.000000 0.001917 Ry/Bohr/e siesta: 4 -117977.0846 -117976.4030 -117976.5132 0.0503 -5.0540 Dipole moment in unit cell = 0.0000 0.0000 -6.6995 D Electric field for dipole correction = 0.000000 0.000000 0.001852 Ry/Bohr/e siesta: 5 -117977.0767 -117976.4211 -117976.5227 0.1877 -5.0607 Dipole moment in unit cell = 0.0000 0.0000 -6.8477 D Electric field for dipole correction = 0.000000 0.000000 0.001893 Ry/Bohr/e siesta: 6 -117977.0648 -117976.4508 -117976.5594 0.0372 -5.0477 Dipole moment in unit cell = 0.0000 0.0000 -6.8510 D Electric field for dipole correction = 0.000000 0.000000 0.001894 Ry/Bohr/e siesta: 7 -117977.0618 -117976.4635 -117976.5647 0.0574 -5.0431 Dipole moment in unit cell = 0.0000 0.0000 -7.0010 D Electric field for dipole correction = 0.000000 0.000000 0.001935 Ry/Bohr/e siesta: 8 -117977.0521 -117976.5586 -117976.6605 0.0582 -5.0055 Dipole moment in unit cell = 0.0000 0.0000 -7.1074 D Electric field for dipole correction = 0.000000 0.000000 0.001964 Ry/Bohr/e siesta: 9 -117977.0541 -117976.6363 -117976.7359 0.0311 -4.9871 Dipole moment in unit cell = 0.0000 0.0000 -6.9665 D Electric field for dipole correction = 0.000000 0.000000 0.001926 Ry/Bohr/e siesta: 10 -117977.0493 -117976.7540 -117976.8492 0.0468 -4.9937 Dipole moment in unit cell = 0.0000 0.0000 -6.8895 D Electric field for dipole correction = 0.000000 0.000000 0.001904 Ry/Bohr/e siesta: 11 -117977.0491 -117976.7859 -117976.8845 0.0470 -5.0035 Dipole moment in unit cell = 0.0000 0.0000 -6.7788 D Electric field for dipole correction = 0.000000 0.000000 0.001874 Ry/Bohr/e siesta: 12 -117977.0499 -117976.8657 -117976.9646 0.0324 -5.0178 Dipole moment in unit cell = 0.0000 0.0000 -6.7601 D Electric field for dipole correction = 0.000000 0.000000 0.001869 Ry/Bohr/e siesta: 13 -117977.0503 -117976.8829 -117976.9824 0.0160 -5.0217 Dipole moment in unit cell = 0.0000 0.0000 -6.7917 D Electric field for dipole correction = 0.000000 0.000000 0.001877 Ry/Bohr/e siesta: 14 -117977.0494 -117976.9473 -117977.0464 0.0049 -5.0179 Dipole moment in unit cell = 0.0000 0.0000 -6.8081 D Electric field for dipole correction = 0.000000 0.000000 0.001882 Ry/Bohr/e siesta: 15 -117977.0487 -117976.9676 -117977.0657 0.0062 -5.0151 Dipole moment in unit cell = 0.0000 0.0000 -6.8446 D Electric field for dipole correction = 0.000000 0.000000 0.001892 Ry/Bohr/e siesta: 16 -117977.0482 -117977.0031 -117977.1014 0.0046 -5.0105 Dipole moment in unit cell = 0.0000 0.0000 -6.8207 D Electric field for dipole correction = 0.000000 0.000000 0.001885 Ry/Bohr/e siesta: 17 -117977.0481 -117977.0084 -117977.1061 0.0020 -5.0141 Dipole moment in unit cell = 0.0000 0.0000 -6.8347 D Electric field for dipole correction = 0.000000 0.000000 0.001889 Ry/Bohr/e siesta: 18 -117977.0480 -117977.0215 -117977.1197 0.0027 -5.0126 Dipole moment in unit cell = 0.0000 0.0000 -6.8284 D Electric field for dipole correction = 0.000000 0.000000 0.001887 Ry/Bohr/e siesta: 19 -117977.0480 -117977.0254 -117977.1233 0.0023 -5.0136 Dipole moment in unit cell = 0.0000 0.0000 -6.8374 D Electric field for dipole correction = 0.000000 0.000000 0.001890 Ry/Bohr/e siesta: 20 -117977.0479 -117977.0311 -117977.1291 0.0013 -5.0132 Dipole moment in unit cell = 0.0000 0.0000 -6.8375 D Electric field for dipole correction = 0.000000 0.000000 0.001890 Ry/Bohr/e siesta: 21 -117977.0477 -117977.0315 -117977.1295 0.0008 -5.0143 Dipole moment in unit cell = 0.0000 0.0000 -6.8342 D Electric field for dipole correction = 0.000000 0.000000 0.001889 Ry/Bohr/e siesta: 22 -117977.0478 -117977.0374 -117977.1354 0.0009 -5.0150 Dipole moment in unit cell = 0.0000 0.0000 -6.8349 D Electric field for dipole correction = 0.000000 0.000000 0.001889 Ry/Bohr/e siesta: 23 -117977.0478 -117977.0394 -117977.1375 0.0008 -5.0151 Dipole moment in unit cell = 0.0000 0.0000 -6.8372 D Electric field for dipole correction = 0.000000 0.000000 0.001890 Ry/Bohr/e siesta: 24 -117977.0478 -117977.0388 -117977.1369 0.0008 -5.0149 Dipole moment in unit cell = 0.0000 0.0000 -6.8400 D Electric field for dipole correction = 0.000000 0.000000 0.001891 Ry/Bohr/e siesta: 25 -117977.0477 -117977.0410 -117977.1391 0.0004 -5.0158 Dipole moment in unit cell = 0.0000 0.0000 -6.8402 D Electric field for dipole correction = 0.000000 0.000000 0.001891 Ry/Bohr/e siesta: E_KS(eV) = -117977.0416 siesta: Atomic forces (eV/Ang): 1 -0.173612 0.371860 0.523794 2 -0.198387 -0.054518 0.152419 3 -0.027196 0.096714 0.112817 4 0.322472 -0.207417 0.222502 5 0.037426 0.091016 0.117085 6 -0.305571 -0.203904 0.208350 7 0.006965 -0.156419 0.075552 8 -0.000454 0.048570 0.078255 9 0.173201 0.359542 0.547271 10 0.195967 -0.056996 0.161585 11 -0.002916 0.111332 0.148193 12 -0.000361 0.030342 0.059909 13 0.117097 0.001993 0.216536 14 0.036917 -0.007116 0.051236 15 -0.115796 0.009200 0.234606 16 -0.032558 -0.007033 0.045801 17 0.005564 -0.070265 0.100325 18 -0.000476 -0.148340 0.268494 19 -0.006858 -0.024687 0.034834 20 0.058399 0.255386 0.136925 21 0.008738 -0.012819 0.031702 22 -0.060462 0.281427 0.123671 23 -0.008007 0.079633 0.044124 24 -0.011041 0.047742 0.055563 25 -0.025116 0.021271 0.182103 26 0.006276 0.022540 0.087465 27 0.022489 0.018673 0.186304 28 -0.009183 0.013780 0.088015 29 0.003390 0.000147 0.136112 30 0.002176 0.058801 0.172516 31 0.007685 -0.004409 0.066948 32 0.093164 -0.015064 -0.005482 33 -0.000132 -0.007919 0.071318 34 -0.087872 -0.014180 0.002636 35 -0.005228 0.000214 0.068856 36 -0.004391 0.017947 0.108366 37 0.006303 -0.048303 0.062229 38 0.001251 -0.005061 0.031180 39 -0.013981 -0.029393 -0.089048 40 0.053115 -0.026118 0.037294 41 0.005501 -0.028631 -0.076019 42 -0.052800 -0.026857 0.041685 43 -0.014336 0.028497 0.042903 44 0.019580 -0.061185 0.001049 45 -0.001752 0.007050 0.029799 46 -0.004057 0.028015 -0.008526 47 0.010107 0.038093 0.037231 48 -0.019405 -0.039902 -0.021789 49 -0.001503 0.001001 -0.009719 50 -0.002459 -0.018561 -0.023475 51 0.006622 0.021647 -0.114810 52 0.026127 -0.023478 -0.001433 53 -0.004875 0.019906 -0.109755 54 -0.022620 -0.030876 -0.002431 55 -0.001545 0.020774 -0.009503 56 -0.011302 0.007262 -0.071500 57 -0.004712 0.016029 -0.060146 58 0.006800 -0.003221 -0.133659 59 -0.000448 0.022228 -0.043476 60 0.001092 0.027221 -0.242198 61 -0.007420 -0.004310 0.055546 62 -0.004731 -0.033244 0.034086 63 0.004671 -0.001028 0.048315 64 0.018961 -0.027534 0.009302 65 0.011442 -0.003123 0.055522 66 -0.006943 -0.027890 0.019719 67 -0.002557 -0.020355 -0.066700 68 -0.001621 0.029753 -0.088432 69 -0.006337 -0.017545 -0.050865 70 -0.004219 0.017277 -0.056599 71 0.012573 -0.010213 -0.060364 72 0.008565 0.025361 -0.063663 73 0.000784 0.006590 -0.040285 74 -0.001121 0.013722 -0.031958 75 0.002555 0.006620 -0.036777 76 0.001978 0.014544 -0.023648 77 0.001133 0.005887 -0.042085 78 0.004055 0.012444 -0.033534 79 0.000609 0.001599 -0.002203 80 0.000564 -0.007420 0.005631 81 0.000856 -0.000247 -0.006485 82 0.000517 -0.004784 0.003852 83 0.001212 -0.000754 0.000050 84 0.000444 -0.007334 0.011246 85 0.001345 0.035932 0.092148 86 0.000370 0.033618 0.087224 87 -0.002385 0.041890 0.099193 88 -0.003917 0.034081 0.089360 89 -0.001073 0.034098 0.098162 90 0.000575 0.032992 0.092560 91 0.000477 -0.018140 -0.093828 92 -0.000625 -0.015474 -0.104443 93 0.000831 -0.019084 -0.099095 94 0.001220 -0.018368 -0.104769 95 -0.002227 -0.020781 -0.102147 96 -0.001122 -0.010645 -0.101516 97 0.000298 0.021455 0.154000 98 0.001094 0.021477 0.157042 99 -0.000438 0.022060 0.155262 100 0.000387 0.022144 0.156517 101 0.000642 0.020925 0.155130 102 0.000179 0.021548 0.157028 103 0.002058 -0.016814 0.014925 104 0.002087 -0.018736 0.016275 105 -0.001045 -0.016254 0.013207 106 -0.000780 -0.018284 0.013794 107 -0.000597 -0.015221 0.014231 108 -0.000148 -0.017541 0.017269 109 -0.000305 -0.169632 -0.169016 110 0.000424 -0.169710 -0.170558 111 0.000225 -0.168691 -0.169243 112 -0.000466 -0.169132 -0.170089 113 -0.000989 -0.167846 -0.170434 114 -0.000884 -0.169588 -0.170380 115 -0.000409 0.069943 -0.202691 116 -0.001151 0.070277 -0.202944 117 -0.000328 0.069585 -0.201535 118 -0.000683 0.068494 -0.203915 119 0.000433 0.066958 -0.203113 120 -0.000038 0.070047 -0.202570 121 -0.000041 0.066712 -0.341994 122 -0.000285 0.066502 -0.339303 123 0.000007 0.067612 -0.336477 124 0.000269 0.067567 -0.336112 125 -0.000074 0.066100 -0.349893 126 0.000257 0.065190 -0.350651 127 -0.000013 -0.030128 -0.205236 128 -0.000009 -0.030597 -0.207584 129 0.000037 -0.030952 -0.210162 130 -0.000042 -0.030985 -0.209766 131 -0.000011 -0.029008 -0.196933 132 -0.000016 -0.028984 -0.195974 133 -0.008324 -0.876652 -0.517059 ---------------------------------------- Tot 0.023773 -0.308842 -1.233844 ---------------------------------------- Max 0.876652 Res 0.115220 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.876652 constrained Stress-tensor-Voigt (kbar): -23.10 -22.06 -15.05 0.01 0.35 -0.00 (Free)E + p*V (eV/cell) -117910.7405 Target enthalpy (eV/cell) -117977.1397 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.726 1.863 -0.033 1.657 1.800 1.685 -0.077 -0.116 -0.081 0.006 0.006 0.004 0.006 0.007 2 6.759 1.846 -0.028 1.654 1.912 1.640 -0.079 -0.141 -0.075 0.007 0.006 0.004 0.006 0.007 3 6.742 1.847 -0.026 1.634 1.914 1.633 -0.076 -0.138 -0.075 0.007 0.006 0.004 0.006 0.007 4 6.757 1.851 -0.029 1.634 1.894 1.672 -0.076 -0.140 -0.078 0.007 0.007 0.004 0.006 0.007 5 6.741 1.847 -0.026 1.633 1.913 1.633 -0.075 -0.138 -0.075 0.007 0.006 0.004 0.006 0.007 6 6.757 1.851 -0.029 1.633 1.894 1.672 -0.076 -0.140 -0.078 0.007 0.007 0.004 0.006 0.007 7 6.746 1.845 -0.026 1.619 1.914 1.656 -0.075 -0.139 -0.077 0.007 0.006 0.004 0.006 0.006 8 6.745 1.846 -0.026 1.623 1.913 1.649 -0.075 -0.138 -0.076 0.007 0.006 0.004 0.006 0.007 9 6.725 1.864 -0.033 1.657 1.797 1.686 -0.077 -0.114 -0.081 0.006 0.006 0.004 0.006 0.007 10 6.759 1.846 -0.028 1.654 1.912 1.640 -0.079 -0.141 -0.075 0.007 0.006 0.004 0.006 0.007 11 6.746 1.848 -0.027 1.655 1.903 1.625 -0.077 -0.137 -0.074 0.007 0.006 0.004 0.006 0.007 12 6.782 1.855 -0.040 1.763 1.737 1.731 -0.104 -0.095 -0.095 0.008 0.007 0.007 0.004 0.006 25 6.813 1.858 -0.043 1.760 1.766 1.752 -0.104 -0.111 -0.100 0.007 0.008 0.006 0.008 0.007 26 6.813 1.859 -0.043 1.755 1.770 1.753 -0.102 -0.112 -0.102 0.007 0.008 0.006 0.008 0.007 27 6.813 1.858 -0.043 1.760 1.766 1.752 -0.104 -0.111 -0.100 0.007 0.008 0.006 0.008 0.007 28 6.813 1.859 -0.043 1.756 1.770 1.753 -0.102 -0.112 -0.102 0.007 0.008 0.006 0.008 0.007 29 6.821 1.858 -0.044 1.764 1.772 1.754 -0.105 -0.112 -0.102 0.007 0.008 0.006 0.008 0.007 30 6.821 1.858 -0.044 1.764 1.764 1.763 -0.104 -0.110 -0.105 0.007 0.008 0.006 0.008 0.007 31 6.811 1.859 -0.043 1.757 1.766 1.751 -0.102 -0.112 -0.101 0.007 0.008 0.006 0.008 0.007 32 6.836 1.859 -0.046 1.773 1.767 1.770 -0.108 -0.109 -0.107 0.007 0.009 0.006 0.008 0.007 33 6.811 1.859 -0.043 1.757 1.766 1.751 -0.102 -0.112 -0.101 0.007 0.008 0.006 0.008 0.007 34 6.836 1.859 -0.047 1.774 1.768 1.770 -0.108 -0.109 -0.107 0.007 0.009 0.006 0.008 0.007 35 6.810 1.859 -0.043 1.755 1.765 1.753 -0.102 -0.112 -0.101 0.007 0.008 0.006 0.008 0.007 36 6.812 1.858 -0.043 1.755 1.770 1.751 -0.102 -0.112 -0.101 0.007 0.008 0.006 0.008 0.007 49 6.823 1.854 -0.042 1.767 1.758 1.766 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 50 6.822 1.855 -0.042 1.769 1.754 1.766 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 51 6.827 1.854 -0.042 1.769 1.761 1.767 -0.106 -0.105 -0.106 0.007 0.008 0.006 0.008 0.006 52 6.823 1.854 -0.042 1.769 1.756 1.766 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 53 6.827 1.854 -0.042 1.769 1.761 1.767 -0.106 -0.105 -0.106 0.007 0.008 0.006 0.008 0.006 54 6.823 1.854 -0.042 1.769 1.757 1.766 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 55 6.825 1.856 -0.043 1.766 1.761 1.767 -0.105 -0.108 -0.105 0.007 0.008 0.006 0.008 0.007 56 6.828 1.855 -0.043 1.767 1.764 1.768 -0.105 -0.108 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.824 1.855 -0.042 1.765 1.760 1.767 -0.105 -0.108 -0.105 0.007 0.008 0.006 0.008 0.007 58 6.827 1.855 -0.043 1.767 1.763 1.768 -0.106 -0.108 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.825 1.855 -0.043 1.766 1.763 1.766 -0.105 -0.108 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.833 1.855 -0.044 1.769 1.766 1.771 -0.107 -0.108 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.763 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.816 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.137 0.322 0.248 1.957 1.975 1.963 1.977 1.951 0.010 0.009 0.010 0.009 0.010 0.233 0.233 0.228 14 11.117 0.296 0.263 1.951 1.974 1.960 1.974 1.946 0.011 0.009 0.011 0.009 0.011 0.231 0.236 0.233 15 11.138 0.323 0.248 1.957 1.975 1.963 1.977 1.951 0.010 0.009 0.010 0.009 0.010 0.233 0.233 0.228 16 11.117 0.296 0.263 1.951 1.974 1.960 1.974 1.946 0.011 0.009 0.011 0.009 0.011 0.231 0.236 0.233 17 11.144 0.305 0.262 1.960 1.970 1.964 1.978 1.957 0.009 0.009 0.010 0.007 0.009 0.239 0.236 0.228 18 11.147 0.331 0.243 1.961 1.980 1.967 1.974 1.965 0.009 0.007 0.009 0.008 0.009 0.211 0.233 0.241 19 11.120 0.299 0.261 1.948 1.974 1.960 1.973 1.951 0.011 0.009 0.011 0.010 0.011 0.233 0.236 0.232 20 11.164 0.284 0.292 1.970 1.975 1.964 1.974 1.969 0.007 0.007 0.008 0.007 0.008 0.235 0.239 0.226 21 11.120 0.299 0.261 1.948 1.974 1.960 1.973 1.951 0.011 0.009 0.011 0.010 0.011 0.233 0.235 0.232 22 11.164 0.282 0.294 1.970 1.975 1.964 1.974 1.969 0.007 0.007 0.008 0.007 0.008 0.235 0.239 0.226 23 11.113 0.299 0.262 1.949 1.973 1.960 1.974 1.946 0.012 0.010 0.012 0.010 0.012 0.230 0.235 0.231 24 11.135 0.304 0.260 1.957 1.973 1.962 1.976 1.947 0.010 0.009 0.011 0.008 0.010 0.232 0.237 0.237 37 11.161 0.325 0.243 1.972 1.979 1.971 1.979 1.971 0.006 0.005 0.007 0.005 0.007 0.231 0.225 0.233 38 11.157 0.319 0.247 1.971 1.979 1.970 1.979 1.971 0.007 0.005 0.007 0.005 0.007 0.232 0.226 0.232 39 11.154 0.307 0.254 1.972 1.979 1.971 1.979 1.972 0.006 0.005 0.007 0.005 0.007 0.229 0.228 0.234 40 11.161 0.323 0.245 1.972 1.979 1.971 1.979 1.972 0.006 0.005 0.007 0.005 0.007 0.233 0.226 0.231 41 11.154 0.308 0.253 1.972 1.979 1.971 1.979 1.972 0.006 0.005 0.007 0.005 0.007 0.229 0.228 0.234 42 11.161 0.324 0.245 1.972 1.979 1.971 1.979 1.972 0.006 0.005 0.007 0.005 0.007 0.233 0.226 0.231 43 11.159 0.323 0.245 1.973 1.978 1.970 1.978 1.972 0.006 0.005 0.008 0.006 0.007 0.231 0.224 0.234 44 11.157 0.311 0.252 1.974 1.979 1.971 1.978 1.972 0.006 0.005 0.007 0.005 0.006 0.232 0.227 0.232 45 11.157 0.319 0.247 1.972 1.978 1.971 1.978 1.972 0.006 0.005 0.007 0.006 0.006 0.231 0.224 0.234 46 11.140 0.287 0.262 1.974 1.979 1.971 1.978 1.973 0.006 0.005 0.007 0.005 0.006 0.231 0.226 0.231 47 11.158 0.322 0.245 1.972 1.978 1.970 1.978 1.972 0.006 0.005 0.007 0.006 0.007 0.231 0.224 0.234 48 11.156 0.309 0.253 1.974 1.979 1.971 1.979 1.972 0.006 0.005 0.007 0.005 0.006 0.232 0.227 0.232 61 11.166 0.322 0.243 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 62 11.166 0.321 0.244 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 63 11.165 0.321 0.243 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 64 11.163 0.317 0.245 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.232 65 11.166 0.322 0.243 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 66 11.164 0.318 0.245 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.227 0.232 67 11.170 0.337 0.234 1.975 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.227 0.230 68 11.171 0.337 0.234 1.975 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.228 0.231 69 11.171 0.338 0.234 1.975 1.979 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.227 0.230 70 11.171 0.338 0.234 1.975 1.979 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.227 0.231 71 11.170 0.337 0.234 1.975 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.227 0.230 72 11.170 0.337 0.234 1.975 1.979 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.228 0.230 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.169 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 93 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.362 1.394 0.011 0.184 0.277 0.162 0.037 0.048 0.024 0.048 0.041 0.051 0.053 0.032 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 254 MB siesta: ============================== Begin CG move = 8 ============================== outcoor: Atomic coordinates (fractional): 0.47957004 0.42338691 0.37625467 1 1 O 0.48807839 0.92163397 0.37341298 1 2 O 0.98450758 0.17067151 0.37327017 1 3 O 0.97998031 0.67369849 0.37495810 1 4 O 0.65078349 0.17070216 0.37337111 1 5 O 0.65525825 0.67372017 0.37501322 1 6 O 0.81766052 0.42208691 0.37300200 1 7 O 0.81770319 0.92185368 0.37282586 1 8 O 0.15609199 0.42369764 0.37639887 1 9 O 0.14738686 0.92160902 0.37348572 1 10 O 0.31775269 0.16700687 0.37367019 1 11 O 0.31772102 0.66941921 0.37745205 1 12 O 0.64755748 0.33875293 0.36458150 2 13 Zn 0.65210887 0.83793495 0.36403386 2 14 Zn 0.98798429 0.33879073 0.36463233 2 15 Zn 0.98330314 0.83796529 0.36405649 2 16 Zn 0.31761985 0.33519439 0.36356526 2 17 Zn 0.31768230 0.83975074 0.36414507 2 18 Zn 0.48525011 0.08778886 0.36390447 2 19 Zn 0.49292090 0.58854347 0.36111112 2 20 Zn 0.15022809 0.08769694 0.36392791 2 21 Zn 0.14236235 0.58830215 0.36109208 2 22 Zn 0.81770741 0.08797028 0.36391795 2 23 Zn 0.81772011 0.58750003 0.36409387 2 24 Zn 0.64973903 0.33001350 0.32174577 1 25 O 0.65047929 0.82810437 0.32134404 1 26 O 0.98575024 0.33021989 0.32181549 1 27 O 0.98496041 0.82833479 0.32139355 1 28 O 0.31766389 0.32995099 0.32127820 1 29 O 0.31766499 0.82611083 0.32207880 1 30 O 0.48402311 0.08075736 0.32089078 1 31 O 0.48285490 0.58114527 0.31928648 1 32 O 0.15148249 0.08068008 0.32094898 1 33 O 0.15263581 0.58103460 0.31922969 1 34 O 0.81759359 0.08096523 0.32096360 1 35 O 0.81757540 0.58063414 0.32102562 1 36 O 0.81765435 0.41271172 0.30906082 2 37 Zn 0.81767030 0.91267625 0.30906808 2 38 Zn 0.15117825 0.41175104 0.30843383 2 39 Zn 0.15093711 0.91272685 0.30898978 2 40 Zn 0.48429259 0.41186148 0.30848484 2 41 Zn 0.48448478 0.91276330 0.30901647 2 42 Zn 0.65106394 0.16307819 0.30762718 2 43 Zn 0.65277866 0.66427331 0.30712239 2 44 Zn 0.31774346 0.16284960 0.30752572 2 45 Zn 0.31786311 0.66433407 0.30670643 2 46 Zn 0.98436350 0.16292626 0.30780922 2 47 Zn 0.98258302 0.66410119 0.30720973 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31612995 0.56630025 0.40769492 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 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 -7.4755 D Electric field for dipole correction = 0.000000 0.000000 0.002066 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117977.3512 -117976.1246 -117976.2227 0.1974 -5.1045 Dipole moment in unit cell = 0.0000 0.0000 9.0642 D Electric field for dipole correction = 0.000000 0.000000 -0.002505 Ry/Bohr/e siesta: 2 -118006.6520 -117974.8021 -117974.8880 1.1016 -3.1711 Dipole moment in unit cell = 0.0000 0.0000 -6.4015 D Electric field for dipole correction = 0.000000 0.000000 0.001769 Ry/Bohr/e siesta: 3 -117977.2856 -117976.2031 -117976.3291 0.3825 -5.1238 Dipole moment in unit cell = 0.0000 0.0000 -7.1321 D Electric field for dipole correction = 0.000000 0.000000 0.001971 Ry/Bohr/e siesta: 4 -117977.2122 -117976.1708 -117976.2834 0.0606 -5.1083 Dipole moment in unit cell = 0.0000 0.0000 -6.6592 D Electric field for dipole correction = 0.000000 0.000000 0.001841 Ry/Bohr/e siesta: 5 -117977.2037 -117976.2198 -117976.3203 0.3042 -5.1068 Dipole moment in unit cell = 0.0000 0.0000 -6.7214 D Electric field for dipole correction = 0.000000 0.000000 0.001858 Ry/Bohr/e siesta: 6 -117977.1832 -117976.2375 -117976.3523 0.2630 -5.1010 Dipole moment in unit cell = 0.0000 0.0000 -6.9853 D Electric field for dipole correction = 0.000000 0.000000 0.001931 Ry/Bohr/e siesta: 7 -117977.1456 -117976.2825 -117976.3966 0.0540 -5.0849 Dipole moment in unit cell = 0.0000 0.0000 -6.9919 D Electric field for dipole correction = 0.000000 0.000000 0.001933 Ry/Bohr/e siesta: 8 -117977.1396 -117976.3034 -117976.4058 0.0780 -5.0770 Dipole moment in unit cell = 0.0000 0.0000 -7.1967 D Electric field for dipole correction = 0.000000 0.000000 0.001989 Ry/Bohr/e siesta: 9 -117977.1155 -117976.4696 -117976.5726 0.1112 -5.0178 Dipole moment in unit cell = 0.0000 0.0000 -7.2305 D Electric field for dipole correction = 0.000000 0.000000 0.001999 Ry/Bohr/e siesta: 10 -117977.1155 -117976.5358 -117976.6372 0.0599 -5.0078 Dipole moment in unit cell = 0.0000 0.0000 -7.1506 D Electric field for dipole correction = 0.000000 0.000000 0.001976 Ry/Bohr/e siesta: 11 -117977.1120 -117976.6577 -117976.7559 0.0577 -5.0116 Dipole moment in unit cell = 0.0000 0.0000 -6.9747 D Electric field for dipole correction = 0.000000 0.000000 0.001928 Ry/Bohr/e siesta: 12 -117977.1144 -117976.7522 -117976.8504 0.0397 -5.0328 Dipole moment in unit cell = 0.0000 0.0000 -6.8228 D Electric field for dipole correction = 0.000000 0.000000 0.001886 Ry/Bohr/e siesta: 13 -117977.1181 -117976.8435 -117976.9411 0.0149 -5.0577 Dipole moment in unit cell = 0.0000 0.0000 -6.8190 D Electric field for dipole correction = 0.000000 0.000000 0.001885 Ry/Bohr/e siesta: 14 -117977.1164 -117976.8674 -117976.9649 0.0124 -5.0566 Dipole moment in unit cell = 0.0000 0.0000 -7.0007 D Electric field for dipole correction = 0.000000 0.000000 0.001935 Ry/Bohr/e siesta: 15 -117977.1120 -117976.9370 -117977.0357 0.0152 -5.0308 Dipole moment in unit cell = 0.0000 0.0000 -7.0174 D Electric field for dipole correction = 0.000000 0.000000 0.001940 Ry/Bohr/e siesta: 16 -117977.1115 -117976.9635 -117977.0603 0.0070 -5.0274 Dipole moment in unit cell = 0.0000 0.0000 -6.9830 D Electric field for dipole correction = 0.000000 0.000000 0.001930 Ry/Bohr/e siesta: 17 -117977.1105 -117977.0149 -117977.1117 0.0049 -5.0334 Dipole moment in unit cell = 0.0000 0.0000 -6.9603 D Electric field for dipole correction = 0.000000 0.000000 0.001924 Ry/Bohr/e siesta: 18 -117977.1101 -117977.0425 -117977.1397 0.0064 -5.0386 Dipole moment in unit cell = 0.0000 0.0000 -7.0335 D Electric field for dipole correction = 0.000000 0.000000 0.001944 Ry/Bohr/e siesta: 19 -117977.1089 -117977.0639 -117977.1611 0.0056 -5.0293 Dipole moment in unit cell = 0.0000 0.0000 -7.0290 D Electric field for dipole correction = 0.000000 0.000000 0.001943 Ry/Bohr/e siesta: 20 -117977.1087 -117977.0661 -117977.1631 0.0034 -5.0300 Dipole moment in unit cell = 0.0000 0.0000 -7.0267 D Electric field for dipole correction = 0.000000 0.000000 0.001942 Ry/Bohr/e siesta: 21 -117977.1086 -117977.0735 -117977.1707 0.0022 -5.0321 Dipole moment in unit cell = 0.0000 0.0000 -7.0212 D Electric field for dipole correction = 0.000000 0.000000 0.001941 Ry/Bohr/e siesta: 22 -117977.1086 -117977.0734 -117977.1705 0.0022 -5.0333 Dipole moment in unit cell = 0.0000 0.0000 -7.0069 D Electric field for dipole correction = 0.000000 0.000000 0.001937 Ry/Bohr/e siesta: 23 -117977.1086 -117977.0717 -117977.1689 0.0012 -5.0372 Dipole moment in unit cell = 0.0000 0.0000 -7.0283 D Electric field for dipole correction = 0.000000 0.000000 0.001943 Ry/Bohr/e siesta: 24 -117977.1086 -117977.0772 -117977.1745 0.0012 -5.0342 Dipole moment in unit cell = 0.0000 0.0000 -7.0229 D Electric field for dipole correction = 0.000000 0.000000 0.001941 Ry/Bohr/e siesta: 25 -117977.1085 -117977.0812 -117977.1783 0.0011 -5.0349 Dipole moment in unit cell = 0.0000 0.0000 -7.0257 D Electric field for dipole correction = 0.000000 0.000000 0.001942 Ry/Bohr/e siesta: 26 -117977.1085 -117977.0853 -117977.1825 0.0016 -5.0345 Dipole moment in unit cell = 0.0000 0.0000 -7.0238 D Electric field for dipole correction = 0.000000 0.000000 0.001941 Ry/Bohr/e siesta: 27 -117977.1083 -117977.1019 -117977.1991 0.0006 -5.0355 Dipole moment in unit cell = 0.0000 0.0000 -7.0257 D Electric field for dipole correction = 0.000000 0.000000 0.001942 Ry/Bohr/e siesta: 28 -117977.1083 -117977.1031 -117977.2003 0.0006 -5.0352 Dipole moment in unit cell = 0.0000 0.0000 -7.0262 D Electric field for dipole correction = 0.000000 0.000000 0.001942 Ry/Bohr/e siesta: 29 -117977.1083 -117977.1039 -117977.2011 0.0005 -5.0350 Dipole moment in unit cell = 0.0000 0.0000 -7.0293 D Electric field for dipole correction = 0.000000 0.000000 0.001943 Ry/Bohr/e siesta: E_KS(eV) = -117977.1044 siesta: Atomic forces (eV/Ang): 1 -0.432819 0.823931 0.438590 2 -0.526765 -0.214388 0.071602 3 -0.049952 0.178458 0.088627 4 0.741254 -0.482501 -0.078425 5 0.081387 0.170050 0.080280 6 -0.709203 -0.482381 -0.081748 7 0.013089 -0.421702 0.037426 8 -0.006043 0.038697 0.047287 9 0.430790 0.808901 0.451093 10 0.517827 -0.218525 0.075248 11 -0.008057 0.404138 0.049100 12 -0.019476 -1.063292 0.936921 13 0.417778 -0.192192 0.367836 14 -0.002807 -0.105399 0.109748 15 -0.414972 -0.180625 0.381208 16 0.011865 -0.100508 0.111010 17 0.018123 -0.278786 0.128670 18 0.000913 0.367342 0.223337 19 -0.081309 -0.089682 0.054016 20 0.735141 -0.023458 -0.050062 21 0.081048 -0.079713 0.060156 22 -0.738254 0.048052 -0.103595 23 -0.024274 0.158488 0.093298 24 -0.030380 0.265305 0.071885 25 -0.004351 -0.017127 0.123776 26 0.051053 0.113251 0.068263 27 -0.002703 -0.022514 0.113783 28 -0.057199 0.078183 0.054495 29 0.005746 -0.053611 0.195183 30 0.004203 0.226056 0.095674 31 0.040985 0.029361 0.032325 32 0.230049 0.034765 0.598482 33 -0.020781 0.022490 0.030153 34 -0.214259 0.039932 0.630941 35 -0.011356 -0.001641 0.021247 36 -0.001158 0.095916 0.080484 37 0.014926 -0.110681 0.181572 38 0.006633 0.007032 0.104071 39 -0.045209 0.008427 0.031890 40 0.132799 -0.046023 0.150886 41 0.028212 -0.013246 0.040898 42 -0.136218 -0.054503 0.149083 43 -0.023931 0.024571 0.138983 44 -0.077021 -0.239448 0.250699 45 -0.009846 0.002310 0.138495 46 -0.028386 -0.030647 0.180598 47 0.024102 0.073374 0.123185 48 0.069431 -0.197229 0.272804 49 -0.000538 -0.005086 0.011780 50 -0.001943 -0.025443 -0.008994 51 0.004432 -0.010469 -0.264900 52 0.029389 -0.027881 0.000714 53 -0.003716 -0.011526 -0.248123 54 -0.026428 -0.035587 0.002698 55 -0.002730 0.030438 0.013807 56 0.012992 0.024632 -0.185950 57 -0.002938 0.025896 -0.036633 58 -0.018019 0.016093 -0.269046 59 -0.001209 0.029307 -0.045277 60 0.001160 0.064720 -0.457085 61 -0.008076 -0.006468 0.036783 62 -0.007225 -0.037921 -0.004295 63 0.006297 -0.001616 0.026429 64 0.012036 -0.025000 0.008475 65 0.010552 -0.002922 0.032688 66 0.002817 -0.025374 0.019555 67 -0.001372 -0.019865 -0.106640 68 -0.000606 0.021955 -0.123728 69 -0.007243 -0.019458 -0.085354 70 -0.006954 0.023653 -0.090156 71 0.012289 -0.011793 -0.094358 72 0.010182 0.029763 -0.095971 73 0.000913 0.006545 -0.028566 74 -0.000776 0.012284 -0.019074 75 0.002323 0.006333 -0.024001 76 0.003540 0.013118 -0.011607 77 0.001197 0.005473 -0.029009 78 0.002172 0.011141 -0.020518 79 0.000446 0.001629 0.008206 80 0.000306 -0.005205 0.013826 81 0.000193 0.000385 0.004666 82 0.001178 -0.004964 0.015245 83 0.002031 -0.000161 0.010930 84 -0.000039 -0.007249 0.021891 85 0.000898 0.036120 0.085008 86 0.000477 0.034442 0.079281 87 -0.002250 0.042220 0.091909 88 -0.003627 0.035688 0.084288 89 -0.000764 0.034340 0.091149 90 0.000173 0.033916 0.085195 91 0.000514 -0.018568 -0.100289 92 0.000219 -0.016126 -0.111031 93 0.000710 -0.019593 -0.105967 94 0.000971 -0.018292 -0.110697 95 -0.002135 -0.020956 -0.108376 96 -0.001722 -0.011291 -0.107865 97 0.000256 0.021584 0.156753 98 0.001025 0.021223 0.159681 99 -0.000356 0.022236 0.157905 100 0.000384 0.022048 0.159268 101 0.000599 0.021097 0.157695 102 0.000234 0.021479 0.159662 103 0.002077 -0.016997 0.017264 104 0.002123 -0.019098 0.018616 105 -0.001107 -0.016481 0.015655 106 -0.000675 -0.018543 0.015731 107 -0.000555 -0.015393 0.016794 108 -0.000291 -0.017789 0.019290 109 -0.000262 -0.169516 -0.169856 110 0.000473 -0.169251 -0.171412 111 0.000201 -0.168551 -0.170118 112 -0.000470 -0.168641 -0.170999 113 -0.001009 -0.167575 -0.171204 114 -0.000927 -0.169244 -0.171295 115 -0.000508 0.069512 -0.203229 116 -0.001082 0.070357 -0.203439 117 -0.000260 0.069159 -0.202048 118 -0.000786 0.068542 -0.204352 119 0.000472 0.066534 -0.203649 120 -0.000005 0.070174 -0.202919 121 -0.000084 0.066667 -0.342187 122 -0.000302 0.066252 -0.339473 123 0.000014 0.067557 -0.336694 124 0.000264 0.067367 -0.336280 125 -0.000056 0.066050 -0.350085 126 0.000256 0.064927 -0.350823 127 -0.000017 -0.030029 -0.204803 128 -0.000016 -0.030539 -0.207167 129 0.000038 -0.030860 -0.209731 130 -0.000041 -0.030911 -0.209349 131 -0.000007 -0.028905 -0.196499 132 -0.000011 -0.028923 -0.195557 133 0.002068 -0.508252 -1.400213 ---------------------------------------- Tot 0.002381 -1.412255 -0.646575 ---------------------------------------- Max 1.400213 Res 0.194995 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.400213 constrained Stress-tensor-Voigt (kbar): -21.49 -20.75 -14.08 0.02 0.20 -0.02 (Free)E + p*V (eV/cell) -117915.0967 Target enthalpy (eV/cell) -117977.2016 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.713 1.866 -0.033 1.656 1.778 1.684 -0.078 -0.108 -0.080 0.006 0.005 0.004 0.006 0.007 2 6.745 1.848 -0.027 1.646 1.906 1.634 -0.077 -0.139 -0.075 0.007 0.006 0.004 0.006 0.006 3 6.737 1.848 -0.026 1.632 1.908 1.633 -0.076 -0.137 -0.074 0.007 0.006 0.004 0.006 0.007 4 6.741 1.855 -0.028 1.628 1.884 1.662 -0.074 -0.138 -0.077 0.006 0.006 0.004 0.006 0.006 5 6.736 1.848 -0.026 1.631 1.908 1.632 -0.075 -0.137 -0.074 0.007 0.006 0.004 0.006 0.007 6 6.740 1.855 -0.028 1.626 1.883 1.662 -0.074 -0.137 -0.077 0.006 0.006 0.004 0.006 0.006 7 6.738 1.846 -0.025 1.616 1.905 1.656 -0.073 -0.138 -0.078 0.007 0.006 0.004 0.006 0.006 8 6.740 1.847 -0.026 1.619 1.912 1.644 -0.075 -0.137 -0.076 0.007 0.006 0.004 0.006 0.007 9 6.713 1.866 -0.033 1.656 1.774 1.686 -0.078 -0.107 -0.080 0.006 0.005 0.004 0.006 0.007 10 6.745 1.848 -0.027 1.647 1.905 1.634 -0.077 -0.139 -0.075 0.007 0.006 0.004 0.006 0.006 11 6.737 1.849 -0.027 1.653 1.895 1.623 -0.078 -0.135 -0.073 0.007 0.006 0.004 0.006 0.006 12 6.757 1.846 -0.035 1.745 1.715 1.737 -0.100 -0.086 -0.096 0.008 0.007 0.006 0.004 0.006 25 6.809 1.859 -0.042 1.760 1.760 1.750 -0.103 -0.109 -0.100 0.007 0.008 0.006 0.008 0.007 26 6.814 1.859 -0.043 1.756 1.768 1.754 -0.102 -0.112 -0.102 0.007 0.008 0.006 0.008 0.007 27 6.808 1.858 -0.042 1.760 1.759 1.750 -0.103 -0.109 -0.100 0.007 0.008 0.006 0.008 0.007 28 6.813 1.859 -0.043 1.756 1.767 1.754 -0.102 -0.112 -0.102 0.007 0.008 0.006 0.008 0.007 29 6.820 1.858 -0.044 1.766 1.767 1.754 -0.105 -0.110 -0.101 0.007 0.008 0.006 0.008 0.007 30 6.817 1.857 -0.043 1.763 1.758 1.764 -0.103 -0.108 -0.105 0.007 0.008 0.006 0.008 0.007 31 6.809 1.859 -0.043 1.756 1.762 1.753 -0.102 -0.111 -0.101 0.007 0.008 0.006 0.008 0.007 32 6.828 1.858 -0.045 1.767 1.765 1.767 -0.106 -0.109 -0.105 0.007 0.008 0.006 0.008 0.007 33 6.809 1.859 -0.043 1.756 1.762 1.753 -0.102 -0.111 -0.101 0.007 0.008 0.006 0.008 0.007 34 6.828 1.858 -0.045 1.767 1.765 1.766 -0.106 -0.109 -0.105 0.007 0.008 0.006 0.008 0.007 35 6.809 1.859 -0.043 1.755 1.763 1.754 -0.102 -0.111 -0.101 0.007 0.008 0.006 0.008 0.007 36 6.809 1.859 -0.042 1.753 1.765 1.753 -0.101 -0.111 -0.101 0.007 0.008 0.006 0.008 0.007 49 6.824 1.854 -0.042 1.768 1.758 1.766 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 50 6.823 1.854 -0.042 1.769 1.755 1.767 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 51 6.831 1.854 -0.043 1.772 1.763 1.768 -0.107 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.824 1.854 -0.042 1.770 1.756 1.766 -0.106 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 53 6.831 1.854 -0.043 1.771 1.763 1.768 -0.107 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 54 6.824 1.854 -0.042 1.770 1.757 1.766 -0.106 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 55 6.825 1.856 -0.043 1.766 1.761 1.767 -0.105 -0.108 -0.105 0.007 0.008 0.006 0.008 0.007 56 6.831 1.856 -0.044 1.769 1.765 1.770 -0.106 -0.108 -0.106 0.007 0.008 0.006 0.008 0.007 57 6.824 1.855 -0.043 1.766 1.760 1.768 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 58 6.831 1.855 -0.044 1.769 1.764 1.771 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 59 6.827 1.855 -0.043 1.766 1.763 1.767 -0.105 -0.108 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.837 1.855 -0.044 1.770 1.769 1.773 -0.107 -0.108 -0.107 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.763 1.768 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.830 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.763 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.830 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.766 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.816 1.855 -0.041 1.766 1.747 1.769 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.141 0.330 0.244 1.958 1.976 1.964 1.977 1.952 0.010 0.009 0.010 0.009 0.010 0.233 0.233 0.227 14 11.120 0.295 0.265 1.949 1.973 1.960 1.973 1.946 0.011 0.010 0.012 0.010 0.011 0.233 0.237 0.235 15 11.141 0.331 0.243 1.959 1.976 1.964 1.977 1.953 0.010 0.009 0.010 0.009 0.010 0.233 0.232 0.227 16 11.120 0.295 0.265 1.949 1.973 1.960 1.973 1.946 0.011 0.010 0.012 0.010 0.011 0.233 0.237 0.235 17 11.158 0.320 0.255 1.964 1.970 1.966 1.977 1.960 0.009 0.009 0.009 0.007 0.009 0.239 0.235 0.227 18 11.146 0.334 0.238 1.961 1.979 1.967 1.975 1.966 0.009 0.007 0.009 0.008 0.009 0.213 0.232 0.240 19 11.121 0.299 0.262 1.948 1.974 1.960 1.973 1.949 0.011 0.010 0.012 0.010 0.012 0.234 0.236 0.232 20 11.188 0.320 0.273 1.972 1.976 1.966 1.974 1.971 0.007 0.007 0.008 0.007 0.007 0.234 0.237 0.227 21 11.121 0.299 0.262 1.948 1.974 1.959 1.973 1.949 0.011 0.010 0.012 0.010 0.012 0.234 0.236 0.232 22 11.188 0.319 0.275 1.972 1.976 1.966 1.975 1.972 0.007 0.007 0.008 0.006 0.007 0.234 0.237 0.227 23 11.113 0.299 0.262 1.948 1.973 1.960 1.974 1.946 0.012 0.010 0.012 0.010 0.012 0.230 0.234 0.231 24 11.136 0.305 0.261 1.955 1.972 1.962 1.975 1.947 0.011 0.010 0.011 0.009 0.011 0.233 0.238 0.238 37 11.164 0.332 0.239 1.973 1.979 1.972 1.979 1.971 0.006 0.005 0.007 0.005 0.007 0.231 0.225 0.233 38 11.162 0.325 0.244 1.972 1.979 1.970 1.979 1.971 0.006 0.005 0.007 0.005 0.007 0.233 0.226 0.232 39 11.154 0.305 0.255 1.973 1.979 1.971 1.979 1.971 0.006 0.005 0.006 0.005 0.007 0.230 0.228 0.234 40 11.165 0.330 0.241 1.972 1.979 1.971 1.979 1.972 0.006 0.005 0.007 0.005 0.007 0.233 0.226 0.231 41 11.154 0.306 0.254 1.973 1.979 1.971 1.979 1.971 0.006 0.005 0.006 0.005 0.007 0.230 0.228 0.234 42 11.165 0.330 0.241 1.972 1.979 1.971 1.979 1.972 0.006 0.005 0.007 0.005 0.007 0.233 0.226 0.231 43 11.164 0.331 0.240 1.973 1.978 1.971 1.978 1.973 0.006 0.005 0.008 0.006 0.006 0.231 0.224 0.234 44 11.159 0.312 0.251 1.974 1.978 1.971 1.979 1.972 0.006 0.005 0.007 0.005 0.006 0.232 0.228 0.233 45 11.161 0.324 0.244 1.973 1.978 1.971 1.978 1.973 0.006 0.005 0.007 0.006 0.006 0.230 0.224 0.234 46 11.138 0.281 0.265 1.973 1.978 1.971 1.979 1.973 0.006 0.005 0.006 0.005 0.006 0.231 0.227 0.232 47 11.163 0.330 0.241 1.973 1.978 1.971 1.978 1.973 0.006 0.005 0.007 0.006 0.006 0.231 0.224 0.234 48 11.158 0.311 0.252 1.974 1.978 1.970 1.979 1.972 0.006 0.005 0.007 0.005 0.006 0.232 0.228 0.233 61 11.166 0.322 0.243 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 62 11.167 0.320 0.244 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.232 63 11.166 0.321 0.243 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.232 64 11.161 0.315 0.246 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.227 0.232 65 11.166 0.322 0.243 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 66 11.161 0.316 0.246 1.976 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.227 0.232 67 11.170 0.336 0.235 1.975 1.980 1.974 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.228 0.230 68 11.172 0.337 0.234 1.976 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.229 0.230 69 11.171 0.338 0.234 1.976 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.228 0.230 70 11.171 0.337 0.234 1.976 1.979 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.228 0.230 71 11.171 0.337 0.234 1.976 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.228 0.230 72 11.171 0.337 0.234 1.976 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.228 0.230 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.169 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 93 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.407 1.427 0.008 0.188 0.270 0.169 0.039 0.049 0.022 0.053 0.043 0.052 0.052 0.035 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 258 MB siesta: ============================== Begin CG move = 9 ============================== outcoor: Atomic coordinates (fractional): 0.47981921 0.42327624 0.37573399 1 1 O 0.48759176 0.92142081 0.37320868 1 2 O 0.98449838 0.17060451 0.37314843 1 3 O 0.98058406 0.67334562 0.37461605 1 4 O 0.65081400 0.17063868 0.37324703 1 5 O 0.65467747 0.67336444 0.37467446 1 6 O 0.81765971 0.42190433 0.37286762 1 7 O 0.81769381 0.92168703 0.37270541 1 8 O 0.15581187 0.42354810 0.37587137 1 9 O 0.14786849 0.92139591 0.37328017 1 10 O 0.31774983 0.16749732 0.37350375 1 11 O 0.31769535 0.66811751 0.37753078 1 12 O 0.64831667 0.33840442 0.36446964 2 13 Zn 0.65198608 0.83784228 0.36400972 2 14 Zn 0.98719027 0.33844624 0.36451728 2 15 Zn 0.98342702 0.83788319 0.36403269 2 16 Zn 0.31764144 0.33498396 0.36353438 2 17 Zn 0.31768491 0.84093684 0.36397740 2 18 Zn 0.48511321 0.08773753 0.36387934 2 19 Zn 0.49381303 0.58790740 0.36107676 2 20 Zn 0.15036773 0.08765235 0.36390497 2 21 Zn 0.14149125 0.58770794 0.36105078 2 22 Zn 0.81768997 0.08793049 0.36389929 2 23 Zn 0.81769816 0.58767567 0.36403833 2 24 Zn 0.64990014 0.32986723 0.32161998 1 25 O 0.65056691 0.82823226 0.32128633 1 26 O 0.98558370 0.33007193 0.32168328 1 27 O 0.98487289 0.82844560 0.32133276 1 28 O 0.31766433 0.32982949 0.32122693 1 29 O 0.31766779 0.82636263 0.32194359 1 30 O 0.48408215 0.08083303 0.32084199 1 31 O 0.48292495 0.58125385 0.31955926 1 32 O 0.15143495 0.08075535 0.32089605 1 33 O 0.15257388 0.58115023 0.31951561 1 34 O 0.81759214 0.08096329 0.32091011 1 35 O 0.81758662 0.58072442 0.32095525 1 36 O 0.81766802 0.41269655 0.30907645 2 37 Zn 0.81767904 0.91269912 0.30908221 2 38 Zn 0.15115373 0.41189816 0.30855007 2 39 Zn 0.15094931 0.91276429 0.30901969 2 40 Zn 0.48430771 0.41198147 0.30859294 2 41 Zn 0.48446884 0.91278855 0.30904242 2 42 Zn 0.65106356 0.16302192 0.30763771 2 43 Zn 0.65250558 0.66399907 0.30721687 2 44 Zn 0.31773402 0.16283825 0.30755599 2 45 Zn 0.31782786 0.66404302 0.30682017 2 46 Zn 0.98436597 0.16290890 0.30782110 2 47 Zn 0.98286706 0.66387393 0.30731945 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31614831 0.56915698 0.40770883 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 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 -6.6205 D Electric field for dipole correction = 0.000000 0.000000 0.001830 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117977.1670 -117977.4015 -117977.4987 0.1674 -5.0180 Dipole moment in unit cell = 0.0000 0.0000 -22.5048 D Electric field for dipole correction = 0.000000 0.000000 0.006220 Ry/Bohr/e siesta: 2 -117994.1526 -117975.5148 -117975.6210 1.1706 -3.4163 Dipole moment in unit cell = 0.0000 0.0000 -7.0751 D Electric field for dipole correction = 0.000000 0.000000 0.001956 Ry/Bohr/e siesta: 3 -117977.1464 -117977.3782 -117977.4915 0.0908 -4.9953 Dipole moment in unit cell = 0.0000 0.0000 -7.0166 D Electric field for dipole correction = 0.000000 0.000000 0.001939 Ry/Bohr/e siesta: 4 -117977.1415 -117977.3789 -117977.4698 0.0627 -4.9992 Dipole moment in unit cell = 0.0000 0.0000 -6.9898 D Electric field for dipole correction = 0.000000 0.000000 0.001932 Ry/Bohr/e siesta: 5 -117977.1361 -117977.3687 -117977.4627 0.0610 -5.0047 Dipole moment in unit cell = 0.0000 0.0000 -6.9825 D Electric field for dipole correction = 0.000000 0.000000 0.001930 Ry/Bohr/e siesta: 6 -117977.1336 -117977.3521 -117977.4481 0.0581 -5.0115 Dipole moment in unit cell = 0.0000 0.0000 -6.7420 D Electric field for dipole correction = 0.000000 0.000000 0.001863 Ry/Bohr/e siesta: 7 -117977.1339 -117977.2563 -117977.3526 0.0349 -5.0643 Dipole moment in unit cell = 0.0000 0.0000 -6.7578 D Electric field for dipole correction = 0.000000 0.000000 0.001868 Ry/Bohr/e siesta: 8 -117977.1337 -117977.2529 -117977.3536 0.0343 -5.0629 Dipole moment in unit cell = 0.0000 0.0000 -6.8741 D Electric field for dipole correction = 0.000000 0.000000 0.001900 Ry/Bohr/e siesta: 9 -117977.1299 -117977.1926 -117977.2927 0.0196 -5.0490 Dipole moment in unit cell = 0.0000 0.0000 -6.9993 D Electric field for dipole correction = 0.000000 0.000000 0.001935 Ry/Bohr/e siesta: 10 -117977.1297 -117977.1613 -117977.2614 0.0201 -5.0327 Dipole moment in unit cell = 0.0000 0.0000 -7.0259 D Electric field for dipole correction = 0.000000 0.000000 0.001942 Ry/Bohr/e siesta: 11 -117977.1295 -117977.1430 -117977.2413 0.0073 -5.0284 Dipole moment in unit cell = 0.0000 0.0000 -7.0664 D Electric field for dipole correction = 0.000000 0.000000 0.001953 Ry/Bohr/e siesta: 12 -117977.1295 -117977.1365 -117977.2338 0.0096 -5.0218 Dipole moment in unit cell = 0.0000 0.0000 -7.0438 D Electric field for dipole correction = 0.000000 0.000000 0.001947 Ry/Bohr/e siesta: 13 -117977.1283 -117977.1280 -117977.2250 0.0049 -5.0230 Dipole moment in unit cell = 0.0000 0.0000 -6.9943 D Electric field for dipole correction = 0.000000 0.000000 0.001933 Ry/Bohr/e siesta: 14 -117977.1284 -117977.1258 -117977.2232 0.0067 -5.0292 Dipole moment in unit cell = 0.0000 0.0000 -7.0094 D Electric field for dipole correction = 0.000000 0.000000 0.001937 Ry/Bohr/e siesta: 15 -117977.1280 -117977.1206 -117977.2178 0.0020 -5.0253 Dipole moment in unit cell = 0.0000 0.0000 -7.0002 D Electric field for dipole correction = 0.000000 0.000000 0.001935 Ry/Bohr/e siesta: 16 -117977.1278 -117977.1203 -117977.2175 0.0017 -5.0266 Dipole moment in unit cell = 0.0000 0.0000 -6.9767 D Electric field for dipole correction = 0.000000 0.000000 0.001928 Ry/Bohr/e siesta: 17 -117977.1278 -117977.1196 -117977.2170 0.0016 -5.0292 Dipole moment in unit cell = 0.0000 0.0000 -6.9720 D Electric field for dipole correction = 0.000000 0.000000 0.001927 Ry/Bohr/e siesta: 18 -117977.1279 -117977.1203 -117977.2177 0.0009 -5.0297 Dipole moment in unit cell = 0.0000 0.0000 -6.9656 D Electric field for dipole correction = 0.000000 0.000000 0.001925 Ry/Bohr/e siesta: 19 -117977.1278 -117977.1219 -117977.2194 0.0015 -5.0301 Dipole moment in unit cell = 0.0000 0.0000 -6.9593 D Electric field for dipole correction = 0.000000 0.000000 0.001924 Ry/Bohr/e siesta: 20 -117977.1279 -117977.1222 -117977.2197 0.0010 -5.0306 Dipole moment in unit cell = 0.0000 0.0000 -6.9673 D Electric field for dipole correction = 0.000000 0.000000 0.001926 Ry/Bohr/e siesta: 21 -117977.1278 -117977.1222 -117977.2197 0.0006 -5.0294 Dipole moment in unit cell = 0.0000 0.0000 -6.9641 D Electric field for dipole correction = 0.000000 0.000000 0.001925 Ry/Bohr/e siesta: 22 -117977.1278 -117977.1227 -117977.2202 0.0005 -5.0297 Dipole moment in unit cell = 0.0000 0.0000 -6.9680 D Electric field for dipole correction = 0.000000 0.000000 0.001926 Ry/Bohr/e siesta: 23 -117977.1278 -117977.1228 -117977.2203 0.0005 -5.0287 Dipole moment in unit cell = 0.0000 0.0000 -6.9679 D Electric field for dipole correction = 0.000000 0.000000 0.001926 Ry/Bohr/e siesta: 24 -117977.1278 -117977.1229 -117977.2204 0.0004 -5.0287 Dipole moment in unit cell = 0.0000 0.0000 -6.9663 D Electric field for dipole correction = 0.000000 0.000000 0.001925 Ry/Bohr/e siesta: E_KS(eV) = -117977.1247 siesta: Atomic forces (eV/Ang): 1 -0.341535 0.684919 0.520315 2 -0.433972 -0.166380 0.101109 3 -0.043419 0.153858 0.098380 4 0.618831 -0.395538 -0.021535 5 0.067123 0.145948 0.096729 6 -0.590690 -0.396824 -0.031039 7 0.011073 -0.338077 0.046078 8 -0.004420 0.041124 0.054028 9 0.344652 0.680900 0.538139 10 0.427140 -0.170411 0.108346 11 -0.006184 0.319004 0.089652 12 -0.013867 -0.704566 0.716603 13 0.350645 -0.130044 0.306738 14 0.010649 -0.073130 0.087160 15 -0.352398 -0.117879 0.328495 16 -0.001942 -0.069760 0.087916 17 0.014437 -0.219999 0.119267 18 0.005039 0.097916 0.228667 19 -0.052243 -0.071003 0.045294 20 0.548533 0.067781 0.003765 21 0.053809 -0.063026 0.049311 22 -0.546463 0.126817 -0.042369 23 -0.018023 0.135077 0.075492 24 -0.024339 0.189370 0.065786 25 -0.010278 -0.004672 0.144594 26 0.036525 0.084529 0.075191 27 0.005111 -0.009906 0.138533 28 -0.041607 0.058190 0.065515 29 0.005199 -0.036523 0.175869 30 0.003389 0.173250 0.121431 31 0.030600 0.018401 0.043758 32 0.185361 0.019498 0.418034 33 -0.014744 0.013000 0.043131 34 -0.172468 0.023716 0.445428 35 -0.009447 -0.000704 0.036737 36 -0.002351 0.069928 0.090245 37 0.011784 -0.091828 0.145516 38 0.004846 0.005233 0.081662 39 -0.033471 -0.007659 -0.000153 40 0.111659 -0.040502 0.116440 41 0.018556 -0.023832 0.002542 42 -0.108834 -0.050152 0.114627 43 -0.020530 0.020784 0.111367 44 -0.046724 -0.185549 0.171050 45 -0.007209 0.006405 0.100384 46 -0.020557 -0.019125 0.115285 47 0.020239 0.062972 0.095638 48 0.048378 -0.149535 0.173622 49 -0.000849 -0.002825 0.005269 50 -0.002122 -0.022990 -0.013943 51 0.005608 0.000516 -0.213021 52 0.028272 -0.026527 0.000168 53 -0.004539 -0.000803 -0.200466 54 -0.025117 -0.034134 0.001163 55 -0.002390 0.027189 0.006160 56 0.004730 0.018745 -0.146934 57 -0.003465 0.022587 -0.044349 58 -0.009535 0.009471 -0.222545 59 -0.000961 0.026940 -0.044628 60 0.001117 0.051808 -0.384365 61 -0.007862 -0.005681 0.043261 62 -0.006398 -0.036246 0.008398 63 0.005634 -0.001256 0.033816 64 0.014406 -0.025774 0.008588 65 0.010955 -0.002812 0.040387 66 -0.000490 -0.026154 0.019458 67 -0.001832 -0.020345 -0.093589 68 -0.000933 0.024466 -0.112214 69 -0.006871 -0.018978 -0.074023 70 -0.006208 0.021706 -0.079280 71 0.012311 -0.011398 -0.083194 72 0.009806 0.028410 -0.085452 73 0.000871 0.006460 -0.032454 74 -0.000897 0.012739 -0.023616 75 0.002462 0.006329 -0.028307 76 0.003070 0.013627 -0.015875 77 0.001105 0.005486 -0.033461 78 0.002729 0.011592 -0.025100 79 0.000523 0.001584 0.004406 80 0.000388 -0.005652 0.010782 81 0.000327 0.000095 0.000686 82 0.000935 -0.004653 0.011271 83 0.001844 -0.000451 0.007051 84 0.000127 -0.007021 0.018190 85 0.001069 0.036010 0.087534 86 0.000466 0.034169 0.082228 87 -0.002296 0.042045 0.094574 88 -0.003718 0.035118 0.086401 89 -0.000892 0.034215 0.093636 90 0.000278 0.033610 0.087960 91 0.000528 -0.018405 -0.097835 92 -0.000052 -0.015990 -0.108627 93 0.000751 -0.019389 -0.103437 94 0.001052 -0.018380 -0.108541 95 -0.002193 -0.020878 -0.105996 96 -0.001528 -0.011159 -0.105535 97 0.000288 0.021556 0.155669 98 0.001034 0.021430 0.158601 99 -0.000406 0.022151 0.156855 100 0.000346 0.022169 0.158166 101 0.000638 0.021022 0.156675 102 0.000237 0.021581 0.158599 103 0.002061 -0.017000 0.016316 104 0.002117 -0.018984 0.017741 105 -0.001086 -0.016452 0.014673 106 -0.000681 -0.018416 0.014960 107 -0.000591 -0.015396 0.015774 108 -0.000266 -0.017690 0.018483 109 -0.000278 -0.169630 -0.169633 110 0.000469 -0.169506 -0.171121 111 0.000211 -0.168674 -0.169883 112 -0.000477 -0.168914 -0.170690 113 -0.001000 -0.167740 -0.171028 114 -0.000917 -0.169477 -0.171037 115 -0.000486 0.069672 -0.203135 116 -0.001099 0.070397 -0.203364 117 -0.000275 0.069315 -0.201963 118 -0.000752 0.068596 -0.204298 119 0.000459 0.066695 -0.203546 120 -0.000017 0.070207 -0.202880 121 -0.000073 0.066785 -0.341841 122 -0.000309 0.066409 -0.339141 123 0.000010 0.067683 -0.336349 124 0.000263 0.067529 -0.335923 125 -0.000061 0.066181 -0.349745 126 0.000250 0.065093 -0.350474 127 -0.000018 -0.030108 -0.205359 128 -0.000018 -0.030629 -0.207718 129 0.000038 -0.030938 -0.210284 130 -0.000041 -0.031005 -0.209899 131 -0.000006 -0.028985 -0.197054 132 -0.000009 -0.029014 -0.196108 133 -0.000047 -0.583196 -1.181045 ---------------------------------------- Tot 0.035588 -1.128276 -0.797638 ---------------------------------------- Max 1.181045 Res 0.164077 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.181045 constrained Stress-tensor-Voigt (kbar): -22.00 -21.12 -14.34 0.02 0.22 -0.01 (Free)E + p*V (eV/cell) -117913.8448 Target enthalpy (eV/cell) -117977.2222 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.718 1.866 -0.033 1.656 1.785 1.684 -0.078 -0.111 -0.080 0.006 0.005 0.004 0.006 0.007 2 6.750 1.847 -0.027 1.649 1.908 1.636 -0.078 -0.139 -0.075 0.007 0.006 0.004 0.006 0.007 3 6.739 1.848 -0.026 1.632 1.910 1.633 -0.075 -0.138 -0.074 0.007 0.006 0.004 0.006 0.007 4 6.746 1.854 -0.029 1.629 1.887 1.665 -0.075 -0.138 -0.078 0.006 0.006 0.004 0.006 0.006 5 6.737 1.848 -0.026 1.631 1.909 1.632 -0.075 -0.137 -0.074 0.007 0.006 0.004 0.006 0.007 6 6.745 1.854 -0.028 1.628 1.887 1.666 -0.075 -0.138 -0.078 0.006 0.006 0.004 0.006 0.006 7 6.741 1.846 -0.025 1.617 1.908 1.656 -0.074 -0.138 -0.077 0.007 0.006 0.004 0.006 0.006 8 6.742 1.847 -0.026 1.620 1.912 1.646 -0.075 -0.137 -0.076 0.007 0.006 0.004 0.006 0.007 9 6.717 1.866 -0.033 1.656 1.781 1.686 -0.078 -0.109 -0.080 0.006 0.005 0.004 0.006 0.007 10 6.750 1.847 -0.027 1.649 1.907 1.636 -0.078 -0.139 -0.075 0.007 0.006 0.004 0.006 0.007 11 6.740 1.849 -0.027 1.653 1.898 1.624 -0.077 -0.136 -0.073 0.007 0.006 0.004 0.006 0.007 12 6.763 1.848 -0.036 1.751 1.720 1.735 -0.101 -0.088 -0.095 0.008 0.007 0.006 0.004 0.006 25 6.810 1.858 -0.042 1.760 1.762 1.751 -0.103 -0.110 -0.100 0.007 0.008 0.006 0.008 0.007 26 6.814 1.859 -0.043 1.756 1.769 1.754 -0.102 -0.112 -0.102 0.007 0.008 0.006 0.008 0.007 27 6.810 1.858 -0.042 1.760 1.761 1.751 -0.104 -0.110 -0.100 0.007 0.008 0.006 0.008 0.007 28 6.813 1.859 -0.043 1.756 1.768 1.754 -0.102 -0.112 -0.102 0.007 0.008 0.006 0.008 0.007 29 6.821 1.858 -0.044 1.765 1.769 1.754 -0.105 -0.111 -0.102 0.007 0.008 0.006 0.008 0.007 30 6.818 1.857 -0.043 1.763 1.759 1.764 -0.104 -0.109 -0.105 0.007 0.008 0.006 0.008 0.007 31 6.810 1.859 -0.043 1.756 1.764 1.752 -0.102 -0.111 -0.101 0.007 0.008 0.006 0.008 0.007 32 6.830 1.858 -0.045 1.769 1.766 1.768 -0.107 -0.109 -0.106 0.007 0.008 0.006 0.008 0.007 33 6.810 1.859 -0.043 1.757 1.764 1.752 -0.102 -0.111 -0.101 0.007 0.008 0.006 0.008 0.007 34 6.830 1.858 -0.045 1.769 1.766 1.767 -0.107 -0.109 -0.106 0.007 0.008 0.006 0.008 0.007 35 6.810 1.859 -0.043 1.755 1.764 1.753 -0.102 -0.111 -0.101 0.007 0.008 0.006 0.008 0.007 36 6.810 1.859 -0.043 1.754 1.767 1.752 -0.102 -0.111 -0.101 0.007 0.008 0.006 0.008 0.007 49 6.823 1.854 -0.042 1.768 1.758 1.766 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 50 6.823 1.854 -0.042 1.769 1.755 1.767 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 51 6.830 1.854 -0.043 1.771 1.762 1.768 -0.106 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.824 1.854 -0.042 1.770 1.756 1.766 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 53 6.830 1.854 -0.043 1.771 1.762 1.768 -0.106 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.824 1.854 -0.042 1.770 1.757 1.766 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 55 6.825 1.856 -0.043 1.766 1.761 1.767 -0.105 -0.108 -0.105 0.007 0.008 0.006 0.008 0.007 56 6.830 1.856 -0.043 1.768 1.764 1.769 -0.106 -0.108 -0.106 0.007 0.008 0.006 0.008 0.007 57 6.824 1.855 -0.043 1.766 1.760 1.767 -0.105 -0.108 -0.105 0.007 0.008 0.006 0.008 0.007 58 6.830 1.855 -0.043 1.768 1.763 1.770 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 59 6.826 1.855 -0.043 1.766 1.763 1.767 -0.105 -0.108 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.836 1.855 -0.044 1.770 1.768 1.772 -0.107 -0.108 -0.107 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.763 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.763 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.816 1.855 -0.041 1.766 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.140 0.327 0.245 1.958 1.975 1.964 1.977 1.952 0.010 0.009 0.010 0.009 0.010 0.233 0.233 0.228 14 11.119 0.295 0.264 1.950 1.973 1.960 1.973 1.946 0.011 0.010 0.011 0.010 0.011 0.233 0.236 0.234 15 11.140 0.328 0.244 1.958 1.976 1.964 1.977 1.952 0.010 0.009 0.010 0.009 0.010 0.233 0.233 0.227 16 11.119 0.295 0.264 1.950 1.973 1.960 1.973 1.946 0.011 0.010 0.011 0.010 0.011 0.232 0.236 0.234 17 11.154 0.315 0.257 1.963 1.970 1.966 1.977 1.959 0.009 0.009 0.010 0.007 0.009 0.239 0.236 0.228 18 11.146 0.334 0.239 1.961 1.980 1.967 1.975 1.966 0.009 0.007 0.009 0.008 0.009 0.212 0.232 0.240 19 11.121 0.299 0.262 1.948 1.974 1.960 1.973 1.949 0.011 0.010 0.012 0.010 0.011 0.233 0.236 0.232 20 11.180 0.309 0.279 1.971 1.976 1.965 1.974 1.971 0.007 0.007 0.008 0.007 0.008 0.234 0.238 0.227 21 11.120 0.299 0.262 1.948 1.974 1.960 1.973 1.950 0.011 0.010 0.012 0.010 0.011 0.233 0.236 0.232 22 11.181 0.307 0.281 1.971 1.976 1.965 1.974 1.971 0.007 0.007 0.008 0.007 0.008 0.234 0.238 0.227 23 11.113 0.299 0.262 1.948 1.973 1.960 1.974 1.945 0.012 0.010 0.012 0.010 0.012 0.230 0.234 0.231 24 11.135 0.305 0.261 1.955 1.972 1.962 1.975 1.947 0.010 0.010 0.011 0.009 0.011 0.233 0.237 0.238 37 11.163 0.330 0.241 1.973 1.979 1.971 1.979 1.971 0.006 0.005 0.007 0.005 0.007 0.231 0.225 0.233 38 11.161 0.323 0.245 1.972 1.979 1.970 1.979 1.971 0.006 0.005 0.007 0.005 0.007 0.233 0.226 0.232 39 11.154 0.306 0.254 1.973 1.979 1.971 1.979 1.971 0.006 0.005 0.006 0.005 0.007 0.230 0.228 0.234 40 11.164 0.328 0.242 1.972 1.979 1.971 1.979 1.972 0.006 0.005 0.007 0.005 0.007 0.233 0.226 0.231 41 11.154 0.306 0.254 1.973 1.979 1.971 1.979 1.971 0.006 0.005 0.006 0.005 0.007 0.230 0.228 0.234 42 11.164 0.328 0.242 1.972 1.979 1.971 1.979 1.972 0.006 0.005 0.007 0.005 0.007 0.233 0.226 0.231 43 11.162 0.328 0.242 1.973 1.978 1.971 1.978 1.973 0.006 0.005 0.008 0.006 0.006 0.231 0.224 0.234 44 11.158 0.311 0.252 1.974 1.978 1.971 1.979 1.972 0.006 0.005 0.007 0.005 0.006 0.232 0.228 0.232 45 11.160 0.322 0.245 1.973 1.978 1.971 1.978 1.973 0.006 0.005 0.007 0.006 0.006 0.230 0.224 0.234 46 11.138 0.282 0.264 1.973 1.978 1.971 1.979 1.973 0.006 0.005 0.006 0.005 0.006 0.231 0.226 0.232 47 11.162 0.327 0.242 1.973 1.978 1.971 1.978 1.972 0.006 0.005 0.007 0.006 0.006 0.231 0.224 0.234 48 11.157 0.310 0.252 1.974 1.978 1.970 1.979 1.972 0.006 0.005 0.007 0.005 0.006 0.232 0.228 0.232 61 11.166 0.322 0.243 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 62 11.166 0.320 0.244 1.976 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.232 63 11.165 0.321 0.243 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 64 11.162 0.316 0.246 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.227 0.232 65 11.166 0.322 0.243 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 66 11.162 0.316 0.246 1.976 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.227 0.232 67 11.170 0.336 0.235 1.975 1.980 1.974 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.228 0.230 68 11.172 0.337 0.234 1.976 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.228 0.231 69 11.171 0.338 0.234 1.976 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.228 0.230 70 11.171 0.337 0.234 1.976 1.979 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.228 0.230 71 11.171 0.337 0.234 1.976 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.228 0.230 72 11.171 0.337 0.234 1.976 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.228 0.230 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.169 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 93 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.394 1.418 0.009 0.187 0.272 0.166 0.038 0.049 0.022 0.051 0.042 0.052 0.052 0.034 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 3. Mean atomic displacement = 0.0341 * Maximum dynamic memory allocated = 262 MB siesta: ============================== Begin CG move = 10 ============================== outcoor: Atomic coordinates (fractional): 0.47779983 0.42602027 0.37740728 1 1 O 0.48692906 0.92132301 0.37377817 1 2 O 0.98433851 0.17132076 0.37351999 1 3 O 0.98174268 0.67274850 0.37540833 1 4 O 0.65102256 0.17131793 0.37362276 1 5 O 0.65358216 0.67276944 0.37545091 1 6 O 0.81770798 0.42111192 0.37322495 1 7 O 0.81769754 0.92223091 0.37303645 1 8 O 0.15791763 0.42636966 0.37757586 1 9 O 0.14851444 0.92128338 0.37385873 1 10 O 0.31773073 0.16749112 0.37397386 1 11 O 0.31769814 0.66864886 0.37794960 1 12 O 0.64798490 0.33875897 0.36499382 2 13 Zn 0.65232157 0.83779686 0.36414056 2 14 Zn 0.98759724 0.33883536 0.36506738 2 15 Zn 0.98312537 0.83782493 0.36416335 2 16 Zn 0.31765068 0.33468541 0.36370829 2 17 Zn 0.31769981 0.83848123 0.36456785 2 18 Zn 0.48521900 0.08760188 0.36397715 2 19 Zn 0.49399424 0.58966016 0.36116137 2 20 Zn 0.15026199 0.08752962 0.36400097 2 21 Zn 0.14126889 0.58957542 0.36111285 2 22 Zn 0.81765588 0.08851422 0.36400728 2 23 Zn 0.81764833 0.58794567 0.36422550 2 24 Zn 0.64947539 0.33019687 0.32204020 1 25 O 0.65051211 0.82823551 0.32148660 1 26 O 0.98599969 0.33038661 0.32211359 1 27 O 0.98490618 0.82839388 0.32153214 1 28 O 0.31768504 0.32998504 0.32149698 1 29 O 0.31767534 0.82639378 0.32236654 1 30 O 0.48407028 0.08072039 0.32099457 1 31 O 0.48353453 0.58106722 0.31926608 1 32 O 0.15148590 0.08062410 0.32105790 1 33 O 0.15199903 0.58096218 0.31921442 1 34 O 0.81755606 0.08096533 0.32106789 1 35 O 0.81755019 0.58076388 0.32119822 1 36 O 0.81768493 0.41239976 0.30916234 2 37 Zn 0.81767861 0.91266389 0.30911771 2 38 Zn 0.15107178 0.41152181 0.30827451 2 39 Zn 0.15138758 0.91252881 0.30904719 2 40 Zn 0.48434951 0.41161080 0.30833895 2 41 Zn 0.48405125 0.91254701 0.30907776 2 42 Zn 0.65097855 0.16323055 0.30770684 2 43 Zn 0.65295713 0.66397655 0.30713750 2 44 Zn 0.31772624 0.16288834 0.30756906 2 45 Zn 0.31782538 0.66466335 0.30664807 2 46 Zn 0.98444479 0.16317821 0.30787374 2 47 Zn 0.98239646 0.66387059 0.30720613 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31610462 0.56027488 0.40667815 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 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 -9.0671 D Electric field for dipole correction = 0.000000 0.000000 0.002506 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117978.3700 -117976.6442 -117976.7418 0.7156 -5.0657 Dipole moment in unit cell = 0.0000 0.0000 23.3653 D Electric field for dipole correction = 0.000000 0.000000 -0.006458 Ry/Bohr/e siesta: 2 -118085.9990 -117970.1002 -117970.1603 2.2241 -1.5789 Dipole moment in unit cell = 0.0000 0.0000 -8.1851 D Electric field for dipole correction = 0.000000 0.000000 0.002262 Ry/Bohr/e siesta: 3 -117977.9095 -117976.6620 -117976.7891 0.5971 -5.0653 Dipole moment in unit cell = 0.0000 0.0000 -6.4402 D Electric field for dipole correction = 0.000000 0.000000 0.001780 Ry/Bohr/e siesta: 4 -117977.6484 -117976.6466 -117976.7082 0.3924 -5.0370 Dipole moment in unit cell = 0.0000 0.0000 -7.3072 D Electric field for dipole correction = 0.000000 0.000000 0.002020 Ry/Bohr/e siesta: 5 -117977.5727 -117976.6696 -117976.7793 0.3417 -5.0328 Dipole moment in unit cell = 0.0000 0.0000 -7.5100 D Electric field for dipole correction = 0.000000 0.000000 0.002076 Ry/Bohr/e siesta: 6 -117977.6012 -117976.6832 -117976.7582 0.3940 -5.0232 Dipole moment in unit cell = 0.0000 0.0000 -7.3915 D Electric field for dipole correction = 0.000000 0.000000 0.002043 Ry/Bohr/e siesta: 7 -117977.4984 -117976.7312 -117976.8003 0.0504 -4.9666 Dipole moment in unit cell = 0.0000 0.0000 -7.3852 D Electric field for dipole correction = 0.000000 0.000000 0.002041 Ry/Bohr/e siesta: 8 -117977.5057 -117976.7256 -117976.8256 0.0918 -4.9801 Dipole moment in unit cell = 0.0000 0.0000 -7.3878 D Electric field for dipole correction = 0.000000 0.000000 0.002042 Ry/Bohr/e siesta: 9 -117977.5090 -117976.7425 -117976.8338 0.1277 -4.9835 Dipole moment in unit cell = 0.0000 0.0000 -7.1358 D Electric field for dipole correction = 0.000000 0.000000 0.001972 Ry/Bohr/e siesta: 10 -117977.5089 -117976.9077 -117976.9954 0.1667 -5.0120 Dipole moment in unit cell = 0.0000 0.0000 -7.1003 D Electric field for dipole correction = 0.000000 0.000000 0.001963 Ry/Bohr/e siesta: 11 -117977.5114 -117976.9601 -117977.0397 0.1704 -5.0157 Dipole moment in unit cell = 0.0000 0.0000 -7.0243 D Electric field for dipole correction = 0.000000 0.000000 0.001942 Ry/Bohr/e siesta: 12 -117977.4904 -117977.1330 -117977.2113 0.0284 -4.9994 Dipole moment in unit cell = 0.0000 0.0000 -7.0314 D Electric field for dipole correction = 0.000000 0.000000 0.001943 Ry/Bohr/e siesta: 13 -117977.4891 -117977.1370 -117977.2286 0.0313 -4.9970 Dipole moment in unit cell = 0.0000 0.0000 -6.9298 D Electric field for dipole correction = 0.000000 0.000000 0.001915 Ry/Bohr/e siesta: 14 -117977.4831 -117977.2354 -117977.3280 0.0519 -5.0127 Dipole moment in unit cell = 0.0000 0.0000 -6.8990 D Electric field for dipole correction = 0.000000 0.000000 0.001907 Ry/Bohr/e siesta: 15 -117977.4849 -117977.2816 -117977.3769 0.0090 -5.0241 Dipole moment in unit cell = 0.0000 0.0000 -6.9088 D Electric field for dipole correction = 0.000000 0.000000 0.001910 Ry/Bohr/e siesta: 16 -117977.4872 -117977.3103 -117977.4023 0.0501 -5.0295 Dipole moment in unit cell = 0.0000 0.0000 -6.9006 D Electric field for dipole correction = 0.000000 0.000000 0.001907 Ry/Bohr/e siesta: 17 -117977.4834 -117977.3506 -117977.4399 0.0196 -5.0267 Dipole moment in unit cell = 0.0000 0.0000 -6.9661 D Electric field for dipole correction = 0.000000 0.000000 0.001925 Ry/Bohr/e siesta: 18 -117977.4829 -117977.3815 -117977.4731 0.0290 -5.0196 Dipole moment in unit cell = 0.0000 0.0000 -6.9619 D Electric field for dipole correction = 0.000000 0.000000 0.001924 Ry/Bohr/e siesta: 19 -117977.4819 -117977.4064 -117977.4971 0.0260 -5.0198 Dipole moment in unit cell = 0.0000 0.0000 -6.9375 D Electric field for dipole correction = 0.000000 0.000000 0.001918 Ry/Bohr/e siesta: 20 -117977.4801 -117977.4105 -117977.5017 0.0123 -5.0218 Dipole moment in unit cell = 0.0000 0.0000 -6.9458 D Electric field for dipole correction = 0.000000 0.000000 0.001920 Ry/Bohr/e siesta: 21 -117977.4786 -117977.4380 -117977.5306 0.0039 -5.0199 Dipole moment in unit cell = 0.0000 0.0000 -6.9399 D Electric field for dipole correction = 0.000000 0.000000 0.001918 Ry/Bohr/e siesta: 22 -117977.4790 -117977.4436 -117977.5374 0.0039 -5.0207 Dipole moment in unit cell = 0.0000 0.0000 -6.9344 D Electric field for dipole correction = 0.000000 0.000000 0.001917 Ry/Bohr/e siesta: 23 -117977.4791 -117977.4511 -117977.5446 0.0042 -5.0210 Dipole moment in unit cell = 0.0000 0.0000 -6.9238 D Electric field for dipole correction = 0.000000 0.000000 0.001914 Ry/Bohr/e siesta: 24 -117977.4789 -117977.4686 -117977.5619 0.0021 -5.0227 Dipole moment in unit cell = 0.0000 0.0000 -6.9253 D Electric field for dipole correction = 0.000000 0.000000 0.001914 Ry/Bohr/e siesta: 25 -117977.4790 -117977.4748 -117977.5684 0.0034 -5.0224 Dipole moment in unit cell = 0.0000 0.0000 -6.9169 D Electric field for dipole correction = 0.000000 0.000000 0.001912 Ry/Bohr/e siesta: 26 -117977.4790 -117977.4873 -117977.5807 0.0013 -5.0237 Dipole moment in unit cell = 0.0000 0.0000 -6.9186 D Electric field for dipole correction = 0.000000 0.000000 0.001912 Ry/Bohr/e siesta: 27 -117977.4790 -117977.4860 -117977.5795 0.0013 -5.0235 Dipole moment in unit cell = 0.0000 0.0000 -6.9166 D Electric field for dipole correction = 0.000000 0.000000 0.001912 Ry/Bohr/e siesta: 28 -117977.4789 -117977.4810 -117977.5745 0.0012 -5.0237 Dipole moment in unit cell = 0.0000 0.0000 -6.9161 D Electric field for dipole correction = 0.000000 0.000000 0.001912 Ry/Bohr/e siesta: 29 -117977.4788 -117977.4794 -117977.5729 0.0012 -5.0238 Dipole moment in unit cell = 0.0000 0.0000 -6.9168 D Electric field for dipole correction = 0.000000 0.000000 0.001912 Ry/Bohr/e siesta: 30 -117977.4788 -117977.4778 -117977.5714 0.0012 -5.0239 Dipole moment in unit cell = 0.0000 0.0000 -6.9189 D Electric field for dipole correction = 0.000000 0.000000 0.001912 Ry/Bohr/e siesta: 31 -117977.4787 -117977.4791 -117977.5726 0.0009 -5.0236 Dipole moment in unit cell = 0.0000 0.0000 -6.9197 D Electric field for dipole correction = 0.000000 0.000000 0.001913 Ry/Bohr/e siesta: 32 -117977.4787 -117977.4781 -117977.5717 0.0006 -5.0234 Dipole moment in unit cell = 0.0000 0.0000 -6.9203 D Electric field for dipole correction = 0.000000 0.000000 0.001913 Ry/Bohr/e siesta: 33 -117977.4786 -117977.4777 -117977.5713 0.0006 -5.0233 Dipole moment in unit cell = 0.0000 0.0000 -6.9246 D Electric field for dipole correction = 0.000000 0.000000 0.001914 Ry/Bohr/e siesta: 34 -117977.4786 -117977.4809 -117977.5745 0.0009 -5.0229 Dipole moment in unit cell = 0.0000 0.0000 -6.9247 D Electric field for dipole correction = 0.000000 0.000000 0.001914 Ry/Bohr/e siesta: 35 -117977.4786 -117977.4815 -117977.5751 0.0010 -5.0229 Dipole moment in unit cell = 0.0000 0.0000 -6.9238 D Electric field for dipole correction = 0.000000 0.000000 0.001914 Ry/Bohr/e siesta: 36 -117977.4786 -117977.4827 -117977.5763 0.0007 -5.0230 Dipole moment in unit cell = 0.0000 0.0000 -6.9236 D Electric field for dipole correction = 0.000000 0.000000 0.001914 Ry/Bohr/e siesta: 37 -117977.4786 -117977.4827 -117977.5763 0.0007 -5.0230 Dipole moment in unit cell = 0.0000 0.0000 -6.9230 D Electric field for dipole correction = 0.000000 0.000000 0.001914 Ry/Bohr/e siesta: 38 -117977.4786 -117977.4812 -117977.5748 0.0005 -5.0228 Dipole moment in unit cell = 0.0000 0.0000 -6.9223 D Electric field for dipole correction = 0.000000 0.000000 0.001913 Ry/Bohr/e siesta: 39 -117977.4786 -117977.4802 -117977.5739 0.0003 -5.0228 Dipole moment in unit cell = 0.0000 0.0000 -6.9221 D Electric field for dipole correction = 0.000000 0.000000 0.001913 Ry/Bohr/e siesta: E_KS(eV) = -117977.4798 siesta: Atomic forces (eV/Ang): 1 -0.554862 0.772012 0.523950 2 -0.327949 -0.209133 0.007261 3 0.060536 0.054510 0.091513 4 0.412435 -0.230549 -0.029729 5 -0.049043 0.054752 0.079604 6 -0.398619 -0.223525 -0.037769 7 0.006781 -0.081753 0.069254 8 -0.001361 0.007486 0.051262 9 0.567405 0.792983 0.568424 10 0.326869 -0.208251 0.001470 11 -0.001941 0.313201 0.006058 12 -0.016657 -1.065857 0.873341 13 0.202339 -0.073503 0.443009 14 -0.121138 -0.105875 0.178860 15 -0.208113 -0.074686 0.429965 16 0.123389 -0.099479 0.181192 17 0.015772 -0.148723 0.116150 18 -0.003200 0.536970 0.297888 19 -0.063992 -0.067498 0.090968 20 0.533297 -0.208279 -0.219376 21 0.057606 -0.070370 0.096675 22 -0.522708 -0.177755 -0.260487 23 -0.002480 0.032661 0.085950 24 -0.008217 0.124285 0.188514 25 -0.025301 -0.005964 0.111846 26 0.028406 0.060139 0.049311 27 0.025446 -0.005894 0.105561 28 -0.027626 0.041830 0.038362 29 -0.003953 -0.003092 0.184592 30 0.001828 0.112889 0.083672 31 0.027845 0.022432 0.030475 32 0.081391 0.030843 0.640673 33 -0.022805 0.021181 0.023409 34 -0.080501 0.032834 0.663704 35 0.000771 0.021771 0.010302 36 0.007139 0.053060 0.087555 37 0.009161 -0.044346 0.176400 38 0.010384 0.022455 0.085106 39 -0.020488 0.028400 0.076862 40 0.026511 -0.003097 0.149729 41 0.017143 0.023783 0.089903 42 -0.034629 -0.005328 0.143051 43 -0.009107 0.019794 0.124041 44 -0.052166 -0.151025 0.234314 45 -0.005139 -0.015298 0.131349 46 -0.016881 -0.065693 0.274310 47 0.005393 0.037187 0.140990 48 0.043540 -0.128124 0.269170 49 0.000383 -0.010114 0.072258 50 -0.001338 -0.027953 0.013306 51 0.011886 -0.011527 -0.302355 52 0.036958 -0.034882 0.036762 53 -0.011975 -0.013324 -0.280880 54 -0.034662 -0.042417 0.039447 55 -0.006150 0.040340 0.054636 56 0.012055 0.021763 -0.172128 57 0.001177 0.036271 0.000967 58 -0.015951 0.012629 -0.261288 59 -0.001826 0.041304 -0.011536 60 0.000311 0.062335 -0.455257 61 -0.009250 -0.010735 0.039645 62 -0.008676 -0.035725 -0.009850 63 0.010679 -0.004230 0.026469 64 0.023004 -0.015360 -0.002015 65 0.007296 -0.005873 0.031959 66 -0.006853 -0.015136 0.006970 67 -0.000062 -0.032996 -0.130713 68 -0.000008 0.034720 -0.139880 69 -0.021417 -0.028422 -0.101659 70 -0.011531 0.027864 -0.090169 71 0.025015 -0.021434 -0.108531 72 0.014243 0.032694 -0.095082 73 0.001179 0.007229 -0.028196 74 -0.000526 0.011062 -0.017046 75 0.001487 0.006522 -0.021839 76 0.001557 0.011419 -0.004629 77 0.001821 0.005699 -0.026475 78 0.003898 0.009352 -0.012995 79 0.000218 0.003809 0.015241 80 0.000170 -0.007410 0.016728 81 0.002148 0.002309 0.008809 82 0.002389 -0.005885 0.015977 83 0.000308 0.001837 0.014551 84 -0.001108 -0.008014 0.022244 85 0.000033 0.034799 0.084209 86 -0.001083 0.036282 0.078182 87 -0.002118 0.040188 0.090363 88 -0.003442 0.037476 0.080537 89 -0.000033 0.033111 0.090675 90 0.001556 0.035786 0.084448 91 -0.000407 -0.019360 -0.103811 92 -0.000636 -0.016089 -0.111809 93 0.000543 -0.019302 -0.107085 94 0.000833 -0.017825 -0.110432 95 -0.001048 -0.021662 -0.111645 96 -0.000730 -0.011199 -0.108520 97 0.000254 0.022137 0.157269 98 0.001003 0.020788 0.160429 99 -0.000126 0.022641 0.157888 100 0.000697 0.021573 0.159667 101 0.000400 0.021476 0.157635 102 -0.000051 0.020969 0.159996 103 0.002133 -0.017138 0.017603 104 0.002169 -0.019296 0.018282 105 -0.001324 -0.016491 0.016406 106 -0.000937 -0.018635 0.015679 107 -0.000389 -0.015370 0.017627 108 -0.000086 -0.017884 0.019298 109 -0.000028 -0.169678 -0.169871 110 0.000626 -0.168927 -0.171779 111 -0.000014 -0.168703 -0.170148 112 -0.000594 -0.168303 -0.171403 113 -0.001028 -0.167796 -0.171073 114 -0.000951 -0.169052 -0.171433 115 -0.000703 0.069078 -0.203414 116 -0.001233 0.070661 -0.203446 117 -0.000091 0.068720 -0.202196 118 -0.000660 0.068846 -0.204331 119 0.000494 0.066181 -0.204058 120 0.000019 0.070484 -0.203101 121 -0.000159 0.066888 -0.341958 122 -0.000341 0.066182 -0.339214 123 0.000006 0.067772 -0.336515 124 0.000281 0.067288 -0.336018 125 0.000003 0.066289 -0.349859 126 0.000282 0.064851 -0.350544 127 -0.000027 -0.030038 -0.205139 128 -0.000021 -0.030580 -0.207495 129 0.000038 -0.030878 -0.210072 130 -0.000040 -0.030973 -0.209673 131 0.000003 -0.028912 -0.196836 132 -0.000008 -0.028963 -0.195886 133 -0.002735 -0.890748 -1.667083 ---------------------------------------- Tot 0.029693 -1.351255 -0.377574 ---------------------------------------- Max 1.667083 Res 0.190720 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.667083 constrained Stress-tensor-Voigt (kbar): -20.82 -20.06 -13.49 0.03 0.39 -0.01 (Free)E + p*V (eV/cell) -117917.6080 Target enthalpy (eV/cell) -117977.5735 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.699 1.867 -0.031 1.658 1.748 1.688 -0.077 -0.100 -0.080 0.006 0.005 0.004 0.005 0.007 2 6.742 1.848 -0.026 1.647 1.903 1.632 -0.077 -0.138 -0.075 0.006 0.006 0.004 0.006 0.006 3 6.738 1.848 -0.026 1.632 1.909 1.633 -0.075 -0.137 -0.075 0.006 0.006 0.004 0.006 0.007 4 6.743 1.856 -0.029 1.630 1.881 1.664 -0.075 -0.137 -0.077 0.006 0.006 0.004 0.006 0.006 5 6.737 1.849 -0.026 1.631 1.909 1.632 -0.075 -0.137 -0.075 0.006 0.006 0.004 0.006 0.007 6 6.742 1.856 -0.029 1.629 1.881 1.664 -0.075 -0.137 -0.077 0.006 0.006 0.004 0.006 0.006 7 6.742 1.846 -0.026 1.620 1.908 1.655 -0.075 -0.138 -0.077 0.007 0.006 0.004 0.006 0.006 8 6.739 1.848 -0.026 1.622 1.908 1.644 -0.075 -0.137 -0.075 0.007 0.006 0.004 0.006 0.007 9 6.698 1.866 -0.031 1.659 1.744 1.690 -0.077 -0.099 -0.080 0.006 0.005 0.004 0.005 0.007 10 6.742 1.848 -0.026 1.648 1.902 1.632 -0.077 -0.138 -0.075 0.006 0.006 0.004 0.006 0.006 11 6.738 1.850 -0.027 1.655 1.893 1.623 -0.077 -0.135 -0.074 0.006 0.006 0.004 0.006 0.006 12 6.759 1.844 -0.035 1.750 1.706 1.745 -0.101 -0.085 -0.096 0.009 0.007 0.006 0.004 0.006 25 6.806 1.858 -0.042 1.760 1.757 1.750 -0.103 -0.109 -0.099 0.007 0.008 0.006 0.008 0.007 26 6.812 1.859 -0.043 1.757 1.767 1.753 -0.102 -0.111 -0.102 0.007 0.008 0.006 0.008 0.007 27 6.806 1.858 -0.042 1.760 1.756 1.749 -0.103 -0.109 -0.099 0.007 0.008 0.006 0.008 0.007 28 6.812 1.859 -0.043 1.757 1.767 1.753 -0.102 -0.111 -0.102 0.007 0.008 0.006 0.008 0.007 29 6.818 1.858 -0.044 1.766 1.763 1.755 -0.105 -0.109 -0.102 0.007 0.008 0.006 0.008 0.007 30 6.815 1.858 -0.043 1.763 1.756 1.763 -0.103 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 31 6.809 1.859 -0.043 1.756 1.762 1.752 -0.102 -0.111 -0.101 0.007 0.008 0.006 0.008 0.007 32 6.826 1.858 -0.045 1.767 1.762 1.766 -0.106 -0.108 -0.105 0.007 0.008 0.006 0.008 0.007 33 6.809 1.859 -0.043 1.756 1.762 1.753 -0.102 -0.111 -0.101 0.007 0.008 0.006 0.008 0.007 34 6.826 1.858 -0.045 1.768 1.762 1.766 -0.106 -0.108 -0.105 0.007 0.008 0.006 0.008 0.007 35 6.809 1.859 -0.043 1.754 1.763 1.754 -0.102 -0.111 -0.101 0.007 0.008 0.006 0.008 0.007 36 6.809 1.859 -0.042 1.752 1.766 1.753 -0.102 -0.111 -0.101 0.007 0.008 0.006 0.008 0.007 49 6.823 1.854 -0.042 1.767 1.758 1.766 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 50 6.823 1.854 -0.042 1.769 1.755 1.766 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 51 6.832 1.854 -0.043 1.773 1.762 1.770 -0.107 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.824 1.854 -0.042 1.770 1.756 1.766 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 53 6.832 1.854 -0.043 1.773 1.763 1.769 -0.107 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 54 6.824 1.854 -0.042 1.770 1.756 1.766 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 55 6.825 1.856 -0.043 1.765 1.761 1.767 -0.105 -0.108 -0.105 0.007 0.008 0.006 0.008 0.007 56 6.831 1.856 -0.044 1.768 1.765 1.770 -0.106 -0.108 -0.106 0.007 0.008 0.006 0.008 0.007 57 6.824 1.855 -0.043 1.766 1.760 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 58 6.831 1.855 -0.044 1.769 1.764 1.771 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 59 6.827 1.855 -0.043 1.766 1.763 1.767 -0.105 -0.108 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.838 1.855 -0.044 1.771 1.768 1.774 -0.108 -0.107 -0.108 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.763 1.768 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.763 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.830 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.766 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.041 1.765 1.747 1.769 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.816 1.855 -0.041 1.765 1.747 1.769 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.145 0.337 0.240 1.960 1.976 1.965 1.978 1.953 0.010 0.009 0.010 0.008 0.010 0.233 0.233 0.225 14 11.127 0.303 0.261 1.951 1.973 1.961 1.973 1.948 0.011 0.010 0.011 0.010 0.011 0.233 0.236 0.235 15 11.146 0.338 0.239 1.960 1.976 1.965 1.978 1.953 0.010 0.009 0.010 0.008 0.010 0.233 0.233 0.225 16 11.127 0.303 0.261 1.951 1.973 1.961 1.973 1.948 0.011 0.010 0.011 0.010 0.011 0.233 0.236 0.235 17 11.165 0.328 0.253 1.967 1.970 1.967 1.978 1.961 0.008 0.009 0.009 0.007 0.008 0.240 0.235 0.225 18 11.145 0.332 0.238 1.960 1.979 1.966 1.975 1.966 0.009 0.007 0.009 0.008 0.009 0.212 0.232 0.241 19 11.125 0.305 0.259 1.948 1.974 1.960 1.973 1.951 0.011 0.010 0.012 0.010 0.011 0.234 0.236 0.232 20 11.183 0.314 0.278 1.972 1.976 1.966 1.974 1.972 0.007 0.007 0.008 0.006 0.007 0.233 0.236 0.226 21 11.125 0.305 0.259 1.948 1.973 1.960 1.973 1.951 0.011 0.010 0.012 0.010 0.011 0.234 0.236 0.232 22 11.183 0.312 0.280 1.972 1.976 1.966 1.974 1.972 0.007 0.007 0.008 0.006 0.007 0.233 0.236 0.227 23 11.114 0.300 0.261 1.948 1.973 1.960 1.973 1.947 0.012 0.010 0.012 0.010 0.012 0.231 0.234 0.231 24 11.144 0.315 0.255 1.958 1.973 1.964 1.976 1.948 0.010 0.009 0.011 0.009 0.010 0.233 0.237 0.237 37 11.168 0.339 0.235 1.973 1.979 1.972 1.979 1.971 0.006 0.005 0.007 0.005 0.006 0.231 0.225 0.233 38 11.164 0.328 0.242 1.972 1.979 1.971 1.979 1.972 0.006 0.005 0.007 0.005 0.007 0.233 0.226 0.232 39 11.156 0.308 0.253 1.974 1.979 1.971 1.979 1.972 0.006 0.005 0.006 0.005 0.006 0.230 0.229 0.234 40 11.167 0.333 0.239 1.972 1.979 1.971 1.979 1.972 0.006 0.005 0.007 0.005 0.006 0.233 0.226 0.231 41 11.156 0.309 0.252 1.973 1.979 1.971 1.979 1.972 0.006 0.005 0.006 0.005 0.006 0.230 0.229 0.234 42 11.167 0.334 0.239 1.972 1.979 1.971 1.979 1.972 0.006 0.005 0.007 0.005 0.006 0.233 0.226 0.231 43 11.167 0.335 0.238 1.973 1.978 1.971 1.978 1.973 0.006 0.005 0.008 0.006 0.006 0.231 0.224 0.234 44 11.160 0.313 0.251 1.974 1.978 1.971 1.979 1.972 0.006 0.005 0.007 0.005 0.006 0.232 0.228 0.233 45 11.163 0.327 0.242 1.973 1.978 1.972 1.978 1.973 0.006 0.005 0.007 0.006 0.006 0.230 0.225 0.234 46 11.143 0.289 0.261 1.974 1.978 1.971 1.979 1.974 0.006 0.005 0.006 0.005 0.006 0.231 0.227 0.232 47 11.166 0.335 0.238 1.973 1.978 1.971 1.978 1.973 0.006 0.005 0.007 0.006 0.006 0.231 0.224 0.234 48 11.159 0.311 0.252 1.974 1.978 1.971 1.979 1.972 0.006 0.005 0.007 0.005 0.006 0.232 0.228 0.233 61 11.166 0.322 0.242 1.976 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.232 62 11.167 0.320 0.244 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.232 63 11.166 0.321 0.243 1.975 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.232 64 11.161 0.315 0.246 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.227 0.232 65 11.166 0.322 0.242 1.975 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.232 66 11.161 0.315 0.246 1.976 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.227 0.232 67 11.170 0.335 0.235 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.228 0.230 68 11.173 0.338 0.234 1.976 1.980 1.973 1.979 1.976 0.006 0.005 0.007 0.005 0.006 0.231 0.229 0.231 69 11.172 0.338 0.233 1.976 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.228 0.230 70 11.171 0.338 0.234 1.976 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.230 0.228 0.230 71 11.171 0.338 0.234 1.976 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.228 0.230 72 11.171 0.338 0.234 1.976 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.230 0.228 0.230 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.169 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 93 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.376 1.336 0.009 0.199 0.266 0.186 0.045 0.052 0.028 0.062 0.044 0.057 0.053 0.041 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 267 MB siesta: ============================== Begin CG move = 11 ============================== outcoor: Atomic coordinates (fractional): 0.47578046 0.42876430 0.37908058 1 1 O 0.48626637 0.92122521 0.37434766 1 2 O 0.98417863 0.17203701 0.37389154 1 3 O 0.98290131 0.67215138 0.37620060 1 4 O 0.65123112 0.17199717 0.37399849 1 5 O 0.65248685 0.67217445 0.37622736 1 6 O 0.81775625 0.42031952 0.37358227 1 7 O 0.81770126 0.92277479 0.37336750 1 8 O 0.16002340 0.42919122 0.37928036 1 9 O 0.14916040 0.92117085 0.37443728 1 10 O 0.31771163 0.16748492 0.37444396 1 11 O 0.31770094 0.66918020 0.37836842 1 12 O 0.64765312 0.33911351 0.36551799 2 13 Zn 0.65265707 0.83775145 0.36427139 2 14 Zn 0.98800420 0.33922447 0.36561748 2 15 Zn 0.98282371 0.83776666 0.36429400 2 16 Zn 0.31765992 0.33438686 0.36388221 2 17 Zn 0.31771471 0.83602563 0.36515830 2 18 Zn 0.48532479 0.08746623 0.36407497 2 19 Zn 0.49417544 0.59141292 0.36124597 2 20 Zn 0.15015625 0.08740688 0.36409697 2 21 Zn 0.14104653 0.59144290 0.36117492 2 22 Zn 0.81762178 0.08909795 0.36411527 2 23 Zn 0.81759850 0.58821568 0.36441266 2 24 Zn 0.64905063 0.33052651 0.32246042 1 25 O 0.65045730 0.82823877 0.32168687 1 26 O 0.98641568 0.33070129 0.32254389 1 27 O 0.98493946 0.82834217 0.32173151 1 28 O 0.31770574 0.33014059 0.32176703 1 29 O 0.31768290 0.82642493 0.32278948 1 30 O 0.48405841 0.08060775 0.32114715 1 31 O 0.48414412 0.58088059 0.31897289 1 32 O 0.15153684 0.08049284 0.32121976 1 33 O 0.15142417 0.58077414 0.31891322 1 34 O 0.81751997 0.08096737 0.32122567 1 35 O 0.81751377 0.58080334 0.32144119 1 36 O 0.81770184 0.41210298 0.30924823 2 37 Zn 0.81767818 0.91262865 0.30915320 2 38 Zn 0.15098984 0.41114547 0.30799895 2 39 Zn 0.15182585 0.91229333 0.30907470 2 40 Zn 0.48439132 0.41124013 0.30808495 2 41 Zn 0.48363367 0.91230547 0.30911310 2 42 Zn 0.65089355 0.16343917 0.30777597 2 43 Zn 0.65340868 0.66395403 0.30705814 2 44 Zn 0.31771846 0.16293843 0.30758212 2 45 Zn 0.31782289 0.66528368 0.30647598 2 46 Zn 0.98452361 0.16344753 0.30792637 2 47 Zn 0.98192586 0.66386725 0.30709281 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31606093 0.55139278 0.40564748 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 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 -9.1361 D Electric field for dipole correction = 0.000000 0.000000 0.002525 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117978.6992 -117977.0814 -117977.1750 0.6313 -5.0616 Dipole moment in unit cell = 0.0000 0.0000 21.0786 D Electric field for dipole correction = 0.000000 0.000000 -0.005826 Ry/Bohr/e siesta: 2 -118066.8232 -117971.6729 -117971.7393 2.3677 -1.8107 Dipole moment in unit cell = 0.0000 0.0000 -8.1880 D Electric field for dipole correction = 0.000000 0.000000 0.002263 Ry/Bohr/e siesta: 3 -117978.2698 -117977.1120 -117977.2680 0.5305 -5.0732 Dipole moment in unit cell = 0.0000 0.0000 -6.6444 D Electric field for dipole correction = 0.000000 0.000000 0.001837 Ry/Bohr/e siesta: 4 -117977.9232 -117977.1237 -117977.1897 0.0702 -5.0390 Dipole moment in unit cell = 0.0000 0.0000 -7.3888 D Electric field for dipole correction = 0.000000 0.000000 0.002042 Ry/Bohr/e siesta: 5 -117977.9941 -117977.1329 -117977.2319 0.3828 -5.0433 Dipole moment in unit cell = 0.0000 0.0000 -7.3925 D Electric field for dipole correction = 0.000000 0.000000 0.002043 Ry/Bohr/e siesta: 6 -117977.9969 -117977.1321 -117977.2020 0.3855 -5.0445 Dipole moment in unit cell = 0.0000 0.0000 -7.2692 D Electric field for dipole correction = 0.000000 0.000000 0.002009 Ry/Bohr/e siesta: 7 -117977.8824 -117977.1752 -117977.2452 0.1439 -4.9809 Dipole moment in unit cell = 0.0000 0.0000 -7.2680 D Electric field for dipole correction = 0.000000 0.000000 0.002009 Ry/Bohr/e siesta: 8 -117977.8885 -117977.1803 -117977.2639 0.1805 -4.9880 Dipole moment in unit cell = 0.0000 0.0000 -7.0917 D Electric field for dipole correction = 0.000000 0.000000 0.001960 Ry/Bohr/e siesta: 9 -117977.8884 -117977.3131 -117977.3937 0.1972 -5.0165 Dipole moment in unit cell = 0.0000 0.0000 -6.7220 D Electric field for dipole correction = 0.000000 0.000000 0.001858 Ry/Bohr/e siesta: 10 -117977.8565 -117977.4549 -117977.5293 0.0798 -5.0159 Dipole moment in unit cell = 0.0000 0.0000 -6.7496 D Electric field for dipole correction = 0.000000 0.000000 0.001866 Ry/Bohr/e siesta: 11 -117977.8551 -117977.4542 -117977.5479 0.0709 -5.0139 Dipole moment in unit cell = 0.0000 0.0000 -6.7129 D Electric field for dipole correction = 0.000000 0.000000 0.001855 Ry/Bohr/e siesta: 12 -117977.8577 -117977.5509 -117977.6438 0.0287 -5.0232 Dipole moment in unit cell = 0.0000 0.0000 -6.7066 D Electric field for dipole correction = 0.000000 0.000000 0.001854 Ry/Bohr/e siesta: 13 -117977.8584 -117977.6092 -117977.6980 0.0214 -5.0260 Dipole moment in unit cell = 0.0000 0.0000 -6.8041 D Electric field for dipole correction = 0.000000 0.000000 0.001881 Ry/Bohr/e siesta: 14 -117977.8529 -117977.7002 -117977.7881 0.0379 -5.0098 Dipole moment in unit cell = 0.0000 0.0000 -6.8426 D Electric field for dipole correction = 0.000000 0.000000 0.001891 Ry/Bohr/e siesta: 15 -117977.8505 -117977.7076 -117977.7980 0.0489 -5.0037 Dipole moment in unit cell = 0.0000 0.0000 -6.8323 D Electric field for dipole correction = 0.000000 0.000000 0.001888 Ry/Bohr/e siesta: 16 -117977.8509 -117977.7106 -117977.8025 0.0357 -5.0067 Dipole moment in unit cell = 0.0000 0.0000 -6.8681 D Electric field for dipole correction = 0.000000 0.000000 0.001898 Ry/Bohr/e siesta: 17 -117977.8504 -117977.7498 -117977.8406 0.0234 -5.0062 Dipole moment in unit cell = 0.0000 0.0000 -6.8623 D Electric field for dipole correction = 0.000000 0.000000 0.001897 Ry/Bohr/e siesta: 18 -117977.8489 -117977.7739 -117977.8634 0.0220 -5.0054 Dipole moment in unit cell = 0.0000 0.0000 -6.8588 D Electric field for dipole correction = 0.000000 0.000000 0.001896 Ry/Bohr/e siesta: 19 -117977.8505 -117977.7956 -117977.8863 0.0090 -5.0111 Dipole moment in unit cell = 0.0000 0.0000 -6.8604 D Electric field for dipole correction = 0.000000 0.000000 0.001896 Ry/Bohr/e siesta: 20 -117977.8508 -117977.7963 -117977.8843 0.0129 -5.0116 Dipole moment in unit cell = 0.0000 0.0000 -6.8515 D Electric field for dipole correction = 0.000000 0.000000 0.001894 Ry/Bohr/e siesta: 21 -117977.8501 -117977.8123 -117977.9000 0.0067 -5.0122 Dipole moment in unit cell = 0.0000 0.0000 -6.8386 D Electric field for dipole correction = 0.000000 0.000000 0.001890 Ry/Bohr/e siesta: 22 -117977.8503 -117977.8171 -117977.9052 0.0062 -5.0138 Dipole moment in unit cell = 0.0000 0.0000 -6.8346 D Electric field for dipole correction = 0.000000 0.000000 0.001889 Ry/Bohr/e siesta: 23 -117977.8500 -117977.8233 -117977.9114 0.0054 -5.0141 Dipole moment in unit cell = 0.0000 0.0000 -6.8357 D Electric field for dipole correction = 0.000000 0.000000 0.001889 Ry/Bohr/e siesta: 24 -117977.8496 -117977.8221 -117977.9105 0.0018 -5.0134 Dipole moment in unit cell = 0.0000 0.0000 -6.8390 D Electric field for dipole correction = 0.000000 0.000000 0.001890 Ry/Bohr/e siesta: 25 -117977.8497 -117977.8204 -117977.9091 0.0039 -5.0133 Dipole moment in unit cell = 0.0000 0.0000 -6.8497 D Electric field for dipole correction = 0.000000 0.000000 0.001893 Ry/Bohr/e siesta: 26 -117977.8495 -117977.8361 -117977.9246 0.0015 -5.0111 Dipole moment in unit cell = 0.0000 0.0000 -6.8526 D Electric field for dipole correction = 0.000000 0.000000 0.001894 Ry/Bohr/e siesta: 27 -117977.8496 -117977.8382 -117977.9267 0.0007 -5.0108 Dipole moment in unit cell = 0.0000 0.0000 -6.8511 D Electric field for dipole correction = 0.000000 0.000000 0.001894 Ry/Bohr/e siesta: 28 -117977.8496 -117977.8439 -117977.9324 0.0007 -5.0113 Dipole moment in unit cell = 0.0000 0.0000 -6.8509 D Electric field for dipole correction = 0.000000 0.000000 0.001894 Ry/Bohr/e siesta: 29 -117977.8496 -117977.8446 -117977.9331 0.0006 -5.0114 Dipole moment in unit cell = 0.0000 0.0000 -6.8490 D Electric field for dipole correction = 0.000000 0.000000 0.001893 Ry/Bohr/e siesta: 30 -117977.8496 -117977.8470 -117977.9354 0.0004 -5.0118 Dipole moment in unit cell = 0.0000 0.0000 -6.8486 D Electric field for dipole correction = 0.000000 0.000000 0.001893 Ry/Bohr/e siesta: E_KS(eV) = -117977.8477 siesta: Atomic forces (eV/Ang): 1 -0.787352 0.899883 0.500091 2 -0.235022 -0.249914 -0.128152 3 0.163779 -0.038654 0.055445 4 0.192466 -0.070664 -0.156753 5 -0.164735 -0.028898 0.035855 6 -0.195023 -0.060629 -0.167350 7 0.002025 0.160851 0.072542 8 0.001331 -0.022419 0.044038 9 0.797106 0.920191 0.546730 10 0.240777 -0.243842 -0.133246 11 0.001824 0.327092 -0.081250 12 -0.019583 -1.529525 1.063769 13 0.124963 -0.048718 0.348646 14 -0.232069 -0.126351 0.299078 15 -0.130681 -0.054133 0.301176 16 0.229733 -0.118035 0.301596 17 0.016723 -0.136406 0.112530 18 -0.006797 1.156862 0.295176 19 -0.066075 -0.072549 0.150723 20 0.500207 -0.240364 -0.415862 21 0.064425 -0.083680 0.154354 22 -0.479398 -0.215737 -0.447846 23 0.006663 -0.057687 0.104470 24 0.006552 0.062962 0.341824 25 -0.036555 -0.013263 0.082821 26 0.020237 0.036114 0.016021 27 0.040482 -0.011282 0.079077 28 -0.014500 0.026010 0.002326 29 -0.012596 0.035069 0.189023 30 0.000552 0.051280 0.069351 31 0.023762 0.029429 0.013576 32 -0.030160 0.041034 0.843707 33 -0.030837 0.031575 -0.000287 34 0.019778 0.042667 0.863082 35 0.010358 0.045148 -0.018262 36 0.016259 0.038032 0.070543 37 0.007081 0.023214 0.217166 38 0.007061 0.040914 0.087530 39 -0.017446 0.051055 0.161077 40 -0.033986 0.044045 0.185652 41 0.017614 0.056823 0.148943 42 0.022395 0.046121 0.169192 43 0.003769 0.015875 0.144345 44 -0.030340 -0.110206 0.293926 45 -0.002813 -0.039839 0.164967 46 -0.009865 -0.080304 0.408800 47 -0.005126 0.019998 0.180729 48 0.022066 -0.098796 0.363014 49 0.001637 -0.018438 0.137063 50 -0.000547 -0.032461 0.038747 51 0.018750 -0.023233 -0.404245 52 0.045958 -0.042963 0.071320 53 -0.020045 -0.025807 -0.372463 54 -0.044580 -0.050489 0.075656 55 -0.009966 0.054168 0.101423 56 0.018820 0.024666 -0.200719 57 0.005925 0.050565 0.044762 58 -0.021589 0.015590 -0.304484 59 -0.002747 0.057090 0.021556 60 -0.000617 0.072181 -0.529841 61 -0.010672 -0.016574 0.037184 62 -0.011082 -0.034586 -0.027133 63 0.016341 -0.008159 0.020258 64 0.032038 -0.004216 -0.011773 65 0.003052 -0.009894 0.024673 66 -0.013629 -0.003421 -0.004667 67 0.001647 -0.045395 -0.167330 68 0.000865 0.046311 -0.166554 69 -0.036263 -0.037946 -0.127876 70 -0.016829 0.034233 -0.099412 71 0.038090 -0.031599 -0.132684 72 0.018685 0.037230 -0.103038 73 0.001490 0.008319 -0.024892 74 -0.000215 0.009100 -0.011685 75 0.000325 0.007115 -0.016159 76 -0.000047 0.008883 0.005724 77 0.002682 0.006273 -0.020293 78 0.005179 0.006768 -0.001717 79 -0.000099 0.006127 0.025726 80 -0.000014 -0.009167 0.021553 81 0.004064 0.004557 0.016340 82 0.003871 -0.007071 0.019391 83 -0.001310 0.004156 0.021465 84 -0.002335 -0.008918 0.025004 85 -0.001050 0.033512 0.081571 86 -0.002751 0.038664 0.075038 87 -0.001932 0.038200 0.086641 88 -0.003153 0.040098 0.075453 89 0.000864 0.031943 0.088414 90 0.002934 0.038238 0.081856 91 -0.001418 -0.020184 -0.109446 92 -0.001243 -0.016671 -0.114188 93 0.000322 -0.018976 -0.110174 94 0.000616 -0.017699 -0.111515 95 0.000177 -0.022302 -0.116940 96 0.000095 -0.011720 -0.110696 97 0.000201 0.022803 0.158713 98 0.000939 0.020092 0.161899 99 0.000171 0.023178 0.158743 100 0.001067 0.020929 0.160838 101 0.000176 0.021970 0.158394 102 -0.000386 0.020312 0.161059 103 0.002182 -0.017327 0.018642 104 0.002199 -0.019427 0.018431 105 -0.001626 -0.016586 0.018011 106 -0.001109 -0.018654 0.016093 107 -0.000160 -0.015446 0.019307 108 0.000050 -0.017922 0.019804 109 0.000239 -0.169998 -0.170217 110 0.000766 -0.168391 -0.172494 111 -0.000241 -0.168995 -0.170525 112 -0.000698 -0.167745 -0.172168 113 -0.001064 -0.168138 -0.171215 114 -0.000994 -0.168700 -0.171844 115 -0.000932 0.068607 -0.203724 116 -0.001367 0.070995 -0.203514 117 0.000095 0.068253 -0.202462 118 -0.000560 0.069172 -0.204347 119 0.000532 0.065804 -0.204627 120 0.000053 0.070816 -0.203300 121 -0.000243 0.067068 -0.341919 122 -0.000390 0.066033 -0.339175 123 0.000020 0.067931 -0.336537 124 0.000278 0.067110 -0.335974 125 0.000060 0.066462 -0.349801 126 0.000300 0.064708 -0.350494 127 -0.000034 -0.030041 -0.205160 128 -0.000019 -0.030578 -0.207527 129 0.000039 -0.030893 -0.210098 130 -0.000039 -0.030992 -0.209700 131 0.000010 -0.028912 -0.196855 132 -0.000011 -0.028957 -0.195918 133 -0.001082 -1.164362 -2.246046 ---------------------------------------- Tot 0.037748 -0.913376 -0.974910 ---------------------------------------- Max 2.246046 Res 0.235696 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 2.246046 constrained Stress-tensor-Voigt (kbar): -19.71 -19.07 -12.75 0.03 0.53 -0.01 (Free)E + p*V (eV/cell) -117921.1127 Target enthalpy (eV/cell) -117977.9361 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.683 1.864 -0.029 1.664 1.715 1.691 -0.077 -0.091 -0.080 0.005 0.005 0.004 0.005 0.007 2 6.735 1.850 -0.026 1.646 1.897 1.627 -0.076 -0.137 -0.074 0.006 0.006 0.004 0.006 0.006 3 6.737 1.849 -0.026 1.632 1.908 1.633 -0.074 -0.137 -0.076 0.006 0.006 0.004 0.006 0.007 4 6.740 1.859 -0.030 1.630 1.875 1.662 -0.076 -0.136 -0.075 0.006 0.006 0.005 0.006 0.006 5 6.736 1.849 -0.026 1.631 1.907 1.633 -0.074 -0.137 -0.075 0.006 0.006 0.004 0.006 0.007 6 6.739 1.859 -0.029 1.629 1.876 1.662 -0.076 -0.136 -0.075 0.006 0.006 0.005 0.006 0.006 7 6.743 1.846 -0.026 1.623 1.910 1.652 -0.076 -0.139 -0.076 0.007 0.006 0.004 0.006 0.006 8 6.736 1.848 -0.026 1.623 1.904 1.642 -0.075 -0.136 -0.075 0.007 0.006 0.004 0.006 0.007 9 6.683 1.863 -0.028 1.665 1.710 1.693 -0.078 -0.089 -0.080 0.005 0.005 0.004 0.005 0.007 10 6.734 1.850 -0.026 1.647 1.896 1.627 -0.076 -0.137 -0.074 0.006 0.006 0.004 0.006 0.006 11 6.736 1.852 -0.027 1.656 1.889 1.623 -0.076 -0.134 -0.074 0.006 0.006 0.004 0.006 0.006 12 6.752 1.839 -0.032 1.743 1.694 1.754 -0.098 -0.082 -0.097 0.009 0.008 0.005 0.004 0.006 25 6.802 1.858 -0.041 1.760 1.752 1.749 -0.103 -0.107 -0.099 0.007 0.008 0.006 0.008 0.006 26 6.811 1.859 -0.043 1.757 1.766 1.752 -0.102 -0.111 -0.102 0.007 0.008 0.006 0.008 0.007 27 6.802 1.858 -0.041 1.760 1.751 1.748 -0.103 -0.107 -0.099 0.007 0.008 0.006 0.008 0.006 28 6.811 1.859 -0.043 1.757 1.765 1.752 -0.102 -0.110 -0.102 0.007 0.008 0.006 0.008 0.007 29 6.816 1.858 -0.043 1.768 1.755 1.757 -0.105 -0.107 -0.102 0.007 0.008 0.006 0.008 0.007 30 6.811 1.858 -0.042 1.763 1.752 1.761 -0.103 -0.108 -0.104 0.006 0.008 0.006 0.008 0.007 31 6.808 1.859 -0.042 1.756 1.761 1.753 -0.102 -0.110 -0.101 0.007 0.008 0.006 0.008 0.007 32 6.821 1.858 -0.044 1.766 1.757 1.765 -0.105 -0.108 -0.104 0.007 0.008 0.005 0.008 0.007 33 6.808 1.859 -0.042 1.756 1.760 1.753 -0.102 -0.110 -0.101 0.007 0.008 0.006 0.008 0.007 34 6.821 1.858 -0.044 1.766 1.756 1.765 -0.105 -0.107 -0.104 0.007 0.008 0.005 0.008 0.007 35 6.808 1.859 -0.043 1.754 1.761 1.754 -0.101 -0.110 -0.101 0.007 0.008 0.006 0.008 0.007 36 6.808 1.859 -0.042 1.751 1.765 1.753 -0.102 -0.110 -0.101 0.007 0.008 0.006 0.008 0.006 49 6.822 1.854 -0.042 1.767 1.758 1.765 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 50 6.823 1.854 -0.042 1.769 1.756 1.766 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 51 6.835 1.854 -0.044 1.775 1.762 1.771 -0.108 -0.104 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.824 1.854 -0.042 1.770 1.756 1.766 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 53 6.834 1.854 -0.044 1.774 1.763 1.771 -0.108 -0.104 -0.108 0.007 0.008 0.006 0.008 0.007 54 6.824 1.854 -0.042 1.770 1.756 1.766 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 55 6.824 1.856 -0.043 1.765 1.761 1.767 -0.105 -0.108 -0.105 0.007 0.008 0.006 0.008 0.007 56 6.832 1.856 -0.044 1.769 1.766 1.770 -0.106 -0.108 -0.106 0.007 0.008 0.006 0.008 0.007 57 6.824 1.855 -0.043 1.765 1.760 1.768 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 58 6.833 1.855 -0.044 1.770 1.765 1.771 -0.107 -0.107 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.827 1.855 -0.043 1.766 1.763 1.768 -0.105 -0.108 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.840 1.855 -0.045 1.772 1.768 1.776 -0.108 -0.107 -0.108 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.763 1.768 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.763 1.768 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.830 1.855 -0.043 1.771 1.763 1.768 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.766 1.747 1.769 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.041 1.766 1.747 1.769 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.766 1.747 1.769 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.150 0.345 0.235 1.961 1.977 1.966 1.978 1.954 0.010 0.008 0.010 0.008 0.010 0.232 0.233 0.222 14 11.135 0.310 0.258 1.952 1.973 1.962 1.973 1.949 0.011 0.010 0.011 0.010 0.011 0.234 0.236 0.236 15 11.151 0.346 0.234 1.962 1.977 1.966 1.978 1.955 0.010 0.008 0.010 0.008 0.009 0.233 0.233 0.222 16 11.135 0.310 0.257 1.952 1.973 1.962 1.973 1.950 0.011 0.010 0.011 0.010 0.011 0.233 0.236 0.236 17 11.174 0.341 0.248 1.970 1.970 1.967 1.979 1.964 0.008 0.009 0.009 0.006 0.008 0.239 0.234 0.222 18 11.143 0.330 0.239 1.959 1.979 1.966 1.976 1.965 0.009 0.007 0.010 0.008 0.009 0.212 0.233 0.242 19 11.130 0.311 0.256 1.949 1.973 1.961 1.973 1.953 0.011 0.010 0.012 0.010 0.011 0.235 0.235 0.232 20 11.186 0.320 0.276 1.972 1.976 1.967 1.974 1.973 0.007 0.007 0.008 0.006 0.007 0.231 0.235 0.226 21 11.130 0.310 0.256 1.949 1.973 1.960 1.973 1.953 0.011 0.010 0.011 0.010 0.011 0.235 0.235 0.232 22 11.186 0.319 0.278 1.972 1.976 1.967 1.974 1.974 0.006 0.007 0.008 0.006 0.007 0.231 0.234 0.226 23 11.116 0.302 0.260 1.949 1.973 1.960 1.973 1.948 0.011 0.010 0.012 0.010 0.012 0.231 0.234 0.231 24 11.153 0.325 0.249 1.960 1.973 1.965 1.976 1.949 0.010 0.009 0.011 0.008 0.010 0.233 0.236 0.237 37 11.174 0.349 0.230 1.974 1.979 1.973 1.979 1.972 0.006 0.005 0.007 0.005 0.006 0.231 0.224 0.233 38 11.166 0.333 0.239 1.972 1.979 1.971 1.979 1.972 0.006 0.005 0.007 0.005 0.007 0.233 0.226 0.232 39 11.158 0.311 0.251 1.974 1.979 1.970 1.979 1.972 0.006 0.005 0.006 0.005 0.006 0.231 0.229 0.234 40 11.171 0.339 0.236 1.973 1.979 1.972 1.979 1.973 0.006 0.005 0.007 0.005 0.006 0.233 0.226 0.231 41 11.158 0.311 0.251 1.974 1.979 1.971 1.979 1.972 0.006 0.005 0.006 0.005 0.006 0.231 0.229 0.234 42 11.170 0.339 0.236 1.973 1.979 1.972 1.979 1.973 0.006 0.005 0.007 0.005 0.006 0.233 0.226 0.231 43 11.171 0.342 0.234 1.974 1.978 1.971 1.978 1.973 0.006 0.005 0.008 0.006 0.006 0.231 0.224 0.235 44 11.162 0.314 0.250 1.974 1.978 1.971 1.979 1.973 0.006 0.005 0.007 0.005 0.006 0.232 0.228 0.233 45 11.166 0.332 0.239 1.973 1.978 1.972 1.978 1.974 0.006 0.005 0.007 0.006 0.006 0.230 0.225 0.235 46 11.148 0.295 0.258 1.974 1.978 1.971 1.979 1.974 0.006 0.005 0.006 0.005 0.006 0.231 0.228 0.233 47 11.171 0.342 0.234 1.973 1.978 1.971 1.978 1.973 0.006 0.005 0.007 0.006 0.006 0.231 0.224 0.234 48 11.161 0.313 0.251 1.974 1.978 1.971 1.979 1.973 0.006 0.005 0.007 0.005 0.006 0.232 0.229 0.233 61 11.166 0.323 0.242 1.976 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.232 62 11.168 0.321 0.244 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.230 0.232 63 11.166 0.322 0.242 1.975 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.232 64 11.160 0.314 0.246 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.230 0.227 0.232 65 11.166 0.322 0.242 1.975 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.232 66 11.160 0.314 0.246 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.230 0.227 0.232 67 11.171 0.335 0.235 1.976 1.980 1.974 1.979 1.976 0.006 0.005 0.007 0.005 0.006 0.231 0.229 0.229 68 11.174 0.338 0.234 1.976 1.980 1.973 1.979 1.976 0.006 0.005 0.007 0.005 0.006 0.230 0.230 0.231 69 11.172 0.339 0.233 1.976 1.980 1.974 1.979 1.976 0.006 0.005 0.007 0.005 0.006 0.231 0.229 0.230 70 11.171 0.338 0.233 1.976 1.980 1.973 1.979 1.976 0.006 0.005 0.007 0.005 0.006 0.230 0.228 0.230 71 11.172 0.338 0.233 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.229 0.229 72 11.171 0.338 0.233 1.976 1.980 1.973 1.979 1.976 0.006 0.005 0.007 0.005 0.006 0.230 0.228 0.230 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.356 1.244 0.009 0.208 0.260 0.206 0.053 0.053 0.038 0.071 0.047 0.062 0.054 0.051 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 271 MB siesta: ============================== Begin CG move = 12 ============================== outcoor: Atomic coordinates (fractional): 0.47376109 0.43150833 0.38075387 1 1 O 0.48560368 0.92112741 0.37491715 1 2 O 0.98401876 0.17275326 0.37426310 1 3 O 0.98405993 0.67155426 0.37699288 1 4 O 0.65143969 0.17267642 0.37437422 1 5 O 0.65139154 0.67157945 0.37700381 1 6 O 0.81780452 0.41952712 0.37393959 1 7 O 0.81770499 0.92331867 0.37369855 1 8 O 0.16212916 0.43201277 0.38098485 1 9 O 0.14980636 0.92105833 0.37501584 1 10 O 0.31769253 0.16747872 0.37491407 1 11 O 0.31770373 0.66971154 0.37878723 1 12 O 0.64732135 0.33946806 0.36604217 2 13 Zn 0.65299256 0.83770603 0.36440223 2 14 Zn 0.98841117 0.33961358 0.36616758 2 15 Zn 0.98252206 0.83770840 0.36442465 2 16 Zn 0.31766915 0.33408832 0.36405612 2 17 Zn 0.31772961 0.83357002 0.36574876 2 18 Zn 0.48543058 0.08733058 0.36417278 2 19 Zn 0.49435664 0.59316568 0.36133058 2 20 Zn 0.15005050 0.08728414 0.36419297 2 21 Zn 0.14082417 0.59331037 0.36123699 2 22 Zn 0.81758768 0.08968168 0.36422326 2 23 Zn 0.81754867 0.58848568 0.36459982 2 24 Zn 0.64862587 0.33085615 0.32288063 1 25 O 0.65040250 0.82824202 0.32188714 1 26 O 0.98683166 0.33101597 0.32297420 1 27 O 0.98497274 0.82829046 0.32193089 1 28 O 0.31772645 0.33029614 0.32203708 1 29 O 0.31769045 0.82645609 0.32321242 1 30 O 0.48404653 0.08049511 0.32129973 1 31 O 0.48475370 0.58069396 0.31867971 1 32 O 0.15158779 0.08036159 0.32138161 1 33 O 0.15084932 0.58058610 0.31861203 1 34 O 0.81748389 0.08096941 0.32138345 1 35 O 0.81747734 0.58084281 0.32168417 1 36 O 0.81771875 0.41180619 0.30933412 2 37 Zn 0.81767775 0.91259342 0.30918870 2 38 Zn 0.15090789 0.41076912 0.30772339 2 39 Zn 0.15226411 0.91205785 0.30910220 2 40 Zn 0.48443312 0.41086945 0.30783096 2 41 Zn 0.48321608 0.91206393 0.30914845 2 42 Zn 0.65080854 0.16364779 0.30784511 2 43 Zn 0.65386023 0.66393152 0.30697878 2 44 Zn 0.31771069 0.16298853 0.30759519 2 45 Zn 0.31782041 0.66590401 0.30630388 2 46 Zn 0.98460243 0.16371684 0.30797900 2 47 Zn 0.98145527 0.66386391 0.30697949 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31601724 0.54251068 0.40461681 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 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 -9.1803 D Electric field for dipole correction = 0.000000 0.000000 0.002537 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117979.0099 -117977.5412 -117977.6297 0.5433 -5.0486 Dipole moment in unit cell = 0.0000 0.0000 18.7930 D Electric field for dipole correction = 0.000000 0.000000 -0.005194 Ry/Bohr/e siesta: 2 -118051.4731 -117973.0822 -117973.1525 2.2531 -2.0613 Dipole moment in unit cell = 0.0000 0.0000 -8.1290 D Electric field for dipole correction = 0.000000 0.000000 0.002247 Ry/Bohr/e siesta: 3 -117978.6083 -117977.5820 -117977.7362 0.4551 -5.0777 Dipole moment in unit cell = 0.0000 0.0000 -7.0001 D Electric field for dipole correction = 0.000000 0.000000 0.001935 Ry/Bohr/e siesta: 4 -117978.3765 -117977.6040 -117977.6744 0.3136 -5.0611 Dipole moment in unit cell = 0.0000 0.0000 -7.0606 D Electric field for dipole correction = 0.000000 0.000000 0.001952 Ry/Bohr/e siesta: 5 -117978.3640 -117977.6083 -117977.6854 0.3100 -5.0538 Dipole moment in unit cell = 0.0000 0.0000 -6.7294 D Electric field for dipole correction = 0.000000 0.000000 0.001860 Ry/Bohr/e siesta: 6 -117978.2517 -117977.6532 -117977.7291 0.1954 -4.9653 Dipole moment in unit cell = 0.0000 0.0000 -7.1385 D Electric field for dipole correction = 0.000000 0.000000 0.001973 Ry/Bohr/e siesta: 7 -117978.2705 -117977.6495 -117977.7549 0.1896 -4.9838 Dipole moment in unit cell = 0.0000 0.0000 -7.0923 D Electric field for dipole correction = 0.000000 0.000000 0.001960 Ry/Bohr/e siesta: 8 -117978.2619 -117977.6571 -117977.7336 0.1621 -4.9806 Dipole moment in unit cell = 0.0000 0.0000 -7.0706 D Electric field for dipole correction = 0.000000 0.000000 0.001954 Ry/Bohr/e siesta: 9 -117978.2773 -117977.7161 -117977.7941 0.2097 -5.0093 Dipole moment in unit cell = 0.0000 0.0000 -6.7080 D Electric field for dipole correction = 0.000000 0.000000 0.001854 Ry/Bohr/e siesta: 10 -117978.2408 -117977.8353 -117977.9075 0.0406 -5.0042 Dipole moment in unit cell = 0.0000 0.0000 -6.6809 D Electric field for dipole correction = 0.000000 0.000000 0.001847 Ry/Bohr/e siesta: 11 -117978.2403 -117977.8929 -117977.9733 0.0344 -5.0074 Dipole moment in unit cell = 0.0000 0.0000 -6.6283 D Electric field for dipole correction = 0.000000 0.000000 0.001832 Ry/Bohr/e siesta: 12 -117978.2419 -117977.9663 -117978.0461 0.0262 -5.0125 Dipole moment in unit cell = 0.0000 0.0000 -6.6990 D Electric field for dipole correction = 0.000000 0.000000 0.001852 Ry/Bohr/e siesta: 13 -117978.2437 -117978.0011 -117978.0813 0.0519 -5.0104 Dipole moment in unit cell = 0.0000 0.0000 -6.7269 D Electric field for dipole correction = 0.000000 0.000000 0.001859 Ry/Bohr/e siesta: 14 -117978.2388 -117978.0854 -117978.1630 0.0142 -4.9976 Dipole moment in unit cell = 0.0000 0.0000 -6.7734 D Electric field for dipole correction = 0.000000 0.000000 0.001872 Ry/Bohr/e siesta: 15 -117978.2386 -117978.0911 -117978.1712 0.0309 -4.9958 Dipole moment in unit cell = 0.0000 0.0000 -6.8038 D Electric field for dipole correction = 0.000000 0.000000 0.001881 Ry/Bohr/e siesta: 16 -117978.2355 -117978.1451 -117978.2244 0.0372 -4.9941 Dipole moment in unit cell = 0.0000 0.0000 -6.7944 D Electric field for dipole correction = 0.000000 0.000000 0.001878 Ry/Bohr/e siesta: 17 -117978.2340 -117978.1576 -117978.2381 0.0287 -4.9936 Dipole moment in unit cell = 0.0000 0.0000 -6.7898 D Electric field for dipole correction = 0.000000 0.000000 0.001877 Ry/Bohr/e siesta: 18 -117978.2341 -117978.1814 -117978.2629 0.0366 -4.9970 Dipole moment in unit cell = 0.0000 0.0000 -6.7856 D Electric field for dipole correction = 0.000000 0.000000 0.001876 Ry/Bohr/e siesta: 19 -117978.2320 -117978.1880 -117978.2690 0.0181 -4.9938 Dipole moment in unit cell = 0.0000 0.0000 -6.7596 D Electric field for dipole correction = 0.000000 0.000000 0.001868 Ry/Bohr/e siesta: 20 -117978.2315 -117978.2051 -117978.2877 0.0110 -4.9968 Dipole moment in unit cell = 0.0000 0.0000 -6.7596 D Electric field for dipole correction = 0.000000 0.000000 0.001868 Ry/Bohr/e siesta: 21 -117978.2313 -117978.2074 -117978.2901 0.0088 -4.9965 Dipole moment in unit cell = 0.0000 0.0000 -6.7405 D Electric field for dipole correction = 0.000000 0.000000 0.001863 Ry/Bohr/e siesta: 22 -117978.2310 -117978.2184 -117978.3013 0.0047 -4.9982 Dipole moment in unit cell = 0.0000 0.0000 -6.7369 D Electric field for dipole correction = 0.000000 0.000000 0.001862 Ry/Bohr/e siesta: 23 -117978.2306 -117978.2197 -117978.3028 0.0028 -4.9981 Dipole moment in unit cell = 0.0000 0.0000 -6.7362 D Electric field for dipole correction = 0.000000 0.000000 0.001862 Ry/Bohr/e siesta: 24 -117978.2307 -117978.2203 -117978.3038 0.0035 -4.9982 Dipole moment in unit cell = 0.0000 0.0000 -6.7377 D Electric field for dipole correction = 0.000000 0.000000 0.001862 Ry/Bohr/e siesta: 25 -117978.2306 -117978.2240 -117978.3075 0.0023 -4.9978 Dipole moment in unit cell = 0.0000 0.0000 -6.7472 D Electric field for dipole correction = 0.000000 0.000000 0.001865 Ry/Bohr/e siesta: 26 -117978.2305 -117978.2307 -117978.3143 0.0017 -4.9966 Dipole moment in unit cell = 0.0000 0.0000 -6.7546 D Electric field for dipole correction = 0.000000 0.000000 0.001867 Ry/Bohr/e siesta: 27 -117978.2300 -117978.2275 -117978.3110 0.0027 -4.9949 Dipole moment in unit cell = 0.0000 0.0000 -6.7547 D Electric field for dipole correction = 0.000000 0.000000 0.001867 Ry/Bohr/e siesta: 28 -117978.2303 -117978.2209 -117978.3047 0.0012 -4.9952 Dipole moment in unit cell = 0.0000 0.0000 -6.7535 D Electric field for dipole correction = 0.000000 0.000000 0.001867 Ry/Bohr/e siesta: 29 -117978.2302 -117978.2237 -117978.3073 0.0011 -4.9954 Dipole moment in unit cell = 0.0000 0.0000 -6.7530 D Electric field for dipole correction = 0.000000 0.000000 0.001867 Ry/Bohr/e siesta: 30 -117978.2303 -117978.2248 -117978.3085 0.0008 -4.9955 Dipole moment in unit cell = 0.0000 0.0000 -6.7522 D Electric field for dipole correction = 0.000000 0.000000 0.001866 Ry/Bohr/e siesta: 31 -117978.2303 -117978.2282 -117978.3119 0.0006 -4.9958 Dipole moment in unit cell = 0.0000 0.0000 -6.7522 D Electric field for dipole correction = 0.000000 0.000000 0.001866 Ry/Bohr/e siesta: 32 -117978.2303 -117978.2276 -117978.3113 0.0007 -4.9958 Dipole moment in unit cell = 0.0000 0.0000 -6.7522 D Electric field for dipole correction = 0.000000 0.000000 0.001866 Ry/Bohr/e siesta: 33 -117978.2302 -117978.2276 -117978.3112 0.0004 -4.9958 Dipole moment in unit cell = 0.0000 0.0000 -6.7512 D Electric field for dipole correction = 0.000000 0.000000 0.001866 Ry/Bohr/e siesta: E_KS(eV) = -117978.2280 siesta: Atomic forces (eV/Ang): 1 -1.058269 0.959529 0.534728 2 -0.156350 -0.284939 -0.204486 3 0.263528 -0.128145 0.007809 4 -0.012499 0.057278 -0.257318 5 -0.275972 -0.111607 -0.007953 6 -0.004320 0.070733 -0.263512 7 -0.003115 0.384635 0.054149 8 0.004056 -0.045465 0.010438 9 1.065294 0.985257 0.569601 10 0.166809 -0.273937 -0.200005 11 0.005239 0.360808 -0.106093 12 -0.023286 -2.107407 1.281942 13 0.114285 -0.055979 0.161393 14 -0.329029 -0.147872 0.422199 15 -0.109113 -0.054375 0.144771 16 0.319052 -0.137522 0.426757 17 0.019674 -0.188229 0.116101 18 -0.010525 1.461106 0.087987 19 -0.064806 -0.067692 0.218134 20 0.476113 -0.093105 -0.570847 21 0.061077 -0.087462 0.231945 22 -0.442336 -0.068539 -0.586802 23 0.020751 -0.101161 0.143219 24 0.022431 0.010603 0.499778 25 -0.043465 -0.026286 0.076792 26 0.010506 0.015236 -0.025646 27 0.053799 -0.016628 0.080199 28 -0.000314 0.011980 -0.040516 29 -0.020103 0.074356 0.186486 30 -0.000902 -0.012594 0.060363 31 0.018795 0.035509 -0.009906 32 -0.144865 0.053493 1.021710 33 -0.036516 0.042094 -0.033865 34 0.123270 0.055771 1.039744 35 0.019039 0.069668 -0.051616 36 0.025558 0.024561 0.035722 37 0.003805 0.064575 0.253671 38 0.008092 0.054083 0.094596 39 -0.017251 0.070516 0.301938 40 -0.096064 0.079567 0.217876 41 0.030840 0.083520 0.238689 42 0.078239 0.085648 0.196151 43 0.014424 0.012429 0.173813 44 -0.003331 -0.076792 0.360223 45 -0.000896 -0.064994 0.201122 46 -0.006858 -0.044925 0.520326 47 -0.015159 -0.001771 0.231771 48 -0.009752 -0.073875 0.456873 49 0.002886 -0.025536 0.200105 50 0.000248 -0.036298 0.064061 51 0.026735 -0.032863 -0.515532 52 0.054637 -0.050354 0.104826 53 -0.029044 -0.036178 -0.472044 54 -0.054139 -0.057817 0.110872 55 -0.014152 0.067341 0.146435 56 0.024546 0.026230 -0.229693 57 0.010976 0.064108 0.086833 58 -0.026116 0.017274 -0.348958 59 -0.003636 0.073626 0.055169 60 -0.001557 0.079438 -0.607445 61 -0.012100 -0.022169 0.034232 62 -0.013520 -0.033195 -0.045636 63 0.022494 -0.012373 0.013406 64 0.041342 0.007235 -0.022748 65 -0.001703 -0.014181 0.016832 66 -0.020658 0.008557 -0.017476 67 0.003407 -0.057912 -0.204280 68 0.001882 0.058520 -0.193246 69 -0.050993 -0.047921 -0.153515 70 -0.022103 0.040839 -0.109197 71 0.051118 -0.042213 -0.156370 72 0.023008 0.041864 -0.111659 73 0.001744 0.009519 -0.020138 74 0.000210 0.006952 -0.004974 75 -0.000837 0.007952 -0.008973 76 -0.001837 0.006123 0.017714 77 0.003508 0.007089 -0.012603 78 0.006536 0.003934 0.011183 79 -0.000402 0.008554 0.037734 80 -0.000277 -0.010966 0.027412 81 0.006048 0.006889 0.025203 82 0.005398 -0.008128 0.023919 83 -0.002947 0.006586 0.029689 84 -0.003622 -0.009701 0.028894 85 -0.002178 0.031986 0.077887 86 -0.004539 0.041178 0.070900 87 -0.001739 0.035927 0.081720 88 -0.002839 0.042854 0.069300 89 0.001799 0.030553 0.085115 90 0.004409 0.040811 0.078270 91 -0.002521 -0.020844 -0.116110 92 -0.001870 -0.017344 -0.117330 93 0.000085 -0.018434 -0.114212 94 0.000382 -0.017624 -0.113415 95 0.001507 -0.022785 -0.123251 96 0.000953 -0.012325 -0.113628 97 0.000146 0.023562 0.160673 98 0.000873 0.019441 0.163795 99 0.000457 0.023790 0.160073 100 0.001465 0.020336 0.162375 101 -0.000101 0.022562 0.159605 102 -0.000652 0.019692 0.162492 103 0.002234 -0.017683 0.020148 104 0.002233 -0.019662 0.018913 105 -0.001908 -0.016840 0.020073 106 -0.001320 -0.018734 0.016865 107 0.000116 -0.015686 0.021446 108 0.000230 -0.018005 0.020664 109 0.000517 -0.170224 -0.170598 110 0.000922 -0.167718 -0.173189 111 -0.000493 -0.169192 -0.170941 112 -0.000808 -0.167048 -0.172922 113 -0.001102 -0.168387 -0.171388 114 -0.001036 -0.168223 -0.172247 115 -0.001178 0.068047 -0.204060 116 -0.001517 0.071260 -0.203538 117 0.000295 0.067689 -0.202747 118 -0.000443 0.069426 -0.204321 119 0.000577 0.065341 -0.205237 120 0.000094 0.071092 -0.203467 121 -0.000311 0.067199 -0.341834 122 -0.000436 0.065849 -0.339122 123 0.000044 0.068043 -0.336522 124 0.000292 0.066902 -0.335945 125 0.000133 0.066598 -0.349738 126 0.000334 0.064523 -0.350430 127 -0.000044 -0.030005 -0.205099 128 -0.000022 -0.030554 -0.207472 129 0.000040 -0.030872 -0.210042 130 -0.000038 -0.030992 -0.209641 131 0.000019 -0.028872 -0.196793 132 -0.000011 -0.028930 -0.195864 133 0.002984 -1.313994 -2.836609 ---------------------------------------- Tot 0.062693 -0.653836 -1.416916 ---------------------------------------- Max 2.836609 Res 0.285529 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 2.836609 constrained Stress-tensor-Voigt (kbar): -18.67 -18.23 -12.04 0.03 0.61 0.00 (Free)E + p*V (eV/cell) -117924.3456 Target enthalpy (eV/cell) -117978.3116 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.672 1.857 -0.025 1.674 1.689 1.692 -0.078 -0.083 -0.080 0.005 0.005 0.004 0.005 0.007 2 6.727 1.851 -0.025 1.646 1.891 1.622 -0.076 -0.136 -0.074 0.006 0.006 0.004 0.006 0.006 3 6.737 1.849 -0.026 1.632 1.905 1.634 -0.074 -0.137 -0.076 0.006 0.006 0.004 0.006 0.007 4 6.736 1.862 -0.030 1.631 1.870 1.659 -0.076 -0.135 -0.074 0.006 0.006 0.005 0.006 0.006 5 6.736 1.850 -0.026 1.632 1.905 1.634 -0.074 -0.137 -0.076 0.006 0.006 0.004 0.006 0.007 6 6.736 1.862 -0.030 1.629 1.870 1.660 -0.076 -0.135 -0.074 0.006 0.006 0.005 0.006 0.006 7 6.744 1.845 -0.026 1.626 1.913 1.649 -0.078 -0.139 -0.075 0.007 0.006 0.004 0.006 0.006 8 6.734 1.849 -0.026 1.626 1.899 1.640 -0.075 -0.135 -0.075 0.007 0.006 0.004 0.006 0.007 9 6.672 1.855 -0.024 1.676 1.684 1.695 -0.079 -0.082 -0.080 0.006 0.005 0.004 0.005 0.007 10 6.726 1.852 -0.025 1.647 1.889 1.621 -0.076 -0.136 -0.074 0.006 0.006 0.004 0.006 0.006 11 6.735 1.853 -0.028 1.657 1.886 1.623 -0.076 -0.134 -0.075 0.006 0.006 0.004 0.006 0.006 12 6.743 1.834 -0.028 1.732 1.684 1.763 -0.094 -0.079 -0.098 0.009 0.008 0.005 0.004 0.006 25 6.798 1.858 -0.041 1.759 1.746 1.748 -0.102 -0.106 -0.098 0.007 0.008 0.006 0.008 0.006 26 6.810 1.859 -0.043 1.758 1.763 1.752 -0.103 -0.110 -0.102 0.007 0.008 0.006 0.008 0.007 27 6.797 1.858 -0.041 1.759 1.745 1.747 -0.102 -0.106 -0.098 0.006 0.008 0.006 0.008 0.006 28 6.809 1.859 -0.043 1.758 1.763 1.751 -0.103 -0.110 -0.102 0.007 0.008 0.006 0.008 0.007 29 6.813 1.858 -0.043 1.771 1.747 1.759 -0.105 -0.105 -0.102 0.007 0.008 0.006 0.008 0.007 30 6.807 1.858 -0.042 1.762 1.748 1.760 -0.102 -0.107 -0.103 0.006 0.007 0.006 0.008 0.007 31 6.807 1.859 -0.042 1.755 1.759 1.753 -0.101 -0.110 -0.101 0.007 0.008 0.006 0.008 0.007 32 6.816 1.859 -0.043 1.764 1.752 1.764 -0.104 -0.107 -0.103 0.007 0.008 0.005 0.008 0.007 33 6.807 1.859 -0.042 1.756 1.759 1.753 -0.102 -0.110 -0.101 0.007 0.008 0.006 0.008 0.007 34 6.816 1.859 -0.043 1.765 1.751 1.764 -0.104 -0.107 -0.103 0.007 0.008 0.005 0.008 0.007 35 6.807 1.860 -0.042 1.754 1.759 1.754 -0.101 -0.110 -0.101 0.007 0.008 0.006 0.008 0.006 36 6.807 1.859 -0.042 1.750 1.764 1.754 -0.102 -0.110 -0.101 0.007 0.008 0.006 0.008 0.006 49 6.822 1.854 -0.042 1.766 1.758 1.765 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 50 6.823 1.854 -0.042 1.769 1.756 1.766 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 51 6.838 1.854 -0.044 1.777 1.762 1.773 -0.109 -0.104 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.823 1.854 -0.042 1.770 1.756 1.766 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 53 6.837 1.854 -0.044 1.776 1.763 1.772 -0.108 -0.104 -0.108 0.007 0.008 0.006 0.008 0.007 54 6.823 1.854 -0.042 1.770 1.756 1.765 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 55 6.824 1.856 -0.043 1.765 1.760 1.767 -0.104 -0.108 -0.105 0.007 0.008 0.006 0.008 0.007 56 6.833 1.856 -0.044 1.769 1.766 1.770 -0.107 -0.108 -0.106 0.007 0.008 0.006 0.008 0.007 57 6.824 1.855 -0.043 1.765 1.759 1.768 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 58 6.834 1.856 -0.044 1.770 1.765 1.772 -0.107 -0.107 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.827 1.855 -0.043 1.766 1.763 1.768 -0.105 -0.108 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.841 1.856 -0.045 1.773 1.767 1.777 -0.109 -0.107 -0.109 0.007 0.009 0.006 0.009 0.007 73 6.830 1.855 -0.043 1.771 1.763 1.768 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.831 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 75 6.831 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.763 1.768 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.763 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.748 1.769 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.766 1.747 1.769 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.041 1.766 1.747 1.769 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.766 1.747 1.769 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.041 1.766 1.748 1.769 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.747 1.769 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.154 0.352 0.230 1.963 1.977 1.967 1.978 1.956 0.010 0.008 0.010 0.008 0.009 0.232 0.234 0.219 14 11.143 0.318 0.254 1.953 1.972 1.963 1.973 1.952 0.011 0.009 0.011 0.010 0.011 0.234 0.236 0.236 15 11.155 0.353 0.230 1.964 1.978 1.967 1.979 1.956 0.010 0.008 0.010 0.008 0.009 0.232 0.233 0.218 16 11.143 0.318 0.254 1.953 1.972 1.963 1.972 1.952 0.011 0.009 0.011 0.010 0.011 0.234 0.236 0.236 17 11.183 0.353 0.245 1.974 1.971 1.968 1.980 1.965 0.008 0.009 0.009 0.006 0.007 0.238 0.233 0.218 18 11.142 0.329 0.239 1.958 1.978 1.966 1.976 1.965 0.009 0.008 0.010 0.008 0.009 0.212 0.233 0.242 19 11.135 0.316 0.252 1.949 1.973 1.961 1.973 1.955 0.011 0.009 0.011 0.010 0.011 0.236 0.235 0.232 20 11.190 0.328 0.274 1.972 1.977 1.968 1.973 1.975 0.006 0.007 0.008 0.007 0.007 0.229 0.234 0.226 21 11.134 0.316 0.252 1.949 1.973 1.961 1.973 1.955 0.011 0.009 0.011 0.010 0.011 0.236 0.235 0.232 22 11.190 0.328 0.275 1.973 1.977 1.967 1.973 1.975 0.006 0.007 0.008 0.007 0.007 0.228 0.233 0.226 23 11.117 0.303 0.258 1.949 1.972 1.960 1.973 1.950 0.011 0.010 0.012 0.010 0.012 0.231 0.234 0.231 24 11.162 0.336 0.243 1.963 1.974 1.967 1.976 1.951 0.010 0.009 0.010 0.008 0.010 0.233 0.235 0.238 37 11.180 0.358 0.225 1.975 1.979 1.973 1.979 1.972 0.006 0.005 0.008 0.006 0.006 0.231 0.224 0.234 38 11.169 0.337 0.236 1.973 1.979 1.972 1.979 1.972 0.006 0.005 0.007 0.005 0.007 0.233 0.226 0.232 39 11.161 0.313 0.250 1.975 1.979 1.970 1.978 1.973 0.006 0.005 0.006 0.005 0.006 0.231 0.230 0.234 40 11.174 0.345 0.232 1.973 1.979 1.972 1.979 1.973 0.006 0.005 0.007 0.005 0.006 0.234 0.226 0.231 41 11.161 0.314 0.249 1.975 1.979 1.970 1.979 1.972 0.006 0.005 0.006 0.005 0.006 0.231 0.229 0.234 42 11.174 0.345 0.233 1.973 1.979 1.972 1.979 1.973 0.006 0.005 0.007 0.005 0.006 0.234 0.226 0.231 43 11.176 0.349 0.230 1.974 1.978 1.972 1.978 1.974 0.006 0.005 0.007 0.006 0.006 0.231 0.224 0.235 44 11.163 0.315 0.249 1.974 1.978 1.971 1.979 1.973 0.006 0.005 0.007 0.005 0.006 0.232 0.229 0.234 45 11.170 0.337 0.236 1.974 1.978 1.972 1.978 1.974 0.006 0.005 0.007 0.006 0.006 0.230 0.225 0.235 46 11.153 0.301 0.255 1.974 1.978 1.970 1.979 1.975 0.006 0.005 0.006 0.005 0.006 0.231 0.228 0.233 47 11.176 0.349 0.230 1.974 1.979 1.972 1.978 1.974 0.006 0.005 0.007 0.006 0.006 0.231 0.224 0.235 48 11.163 0.314 0.250 1.974 1.978 1.971 1.979 1.973 0.006 0.005 0.007 0.005 0.006 0.232 0.229 0.234 61 11.166 0.323 0.241 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.232 62 11.168 0.321 0.244 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.230 0.232 63 11.166 0.322 0.242 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.232 64 11.159 0.313 0.247 1.976 1.980 1.974 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.227 0.232 65 11.166 0.323 0.242 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.232 66 11.159 0.313 0.247 1.976 1.980 1.974 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.227 0.232 67 11.171 0.334 0.236 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.229 68 11.175 0.338 0.234 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.230 0.231 69 11.173 0.339 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.229 0.229 70 11.171 0.338 0.233 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.230 71 11.173 0.338 0.233 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.231 0.229 0.229 72 11.171 0.338 0.233 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.230 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.974 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 92 11.183 0.371 0.213 1.977 1.978 1.974 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.371 0.213 1.978 1.978 1.974 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 95 11.183 0.371 0.213 1.977 1.978 1.974 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.329 1.143 0.009 0.216 0.253 0.223 0.064 0.052 0.052 0.080 0.051 0.067 0.056 0.063 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 276 MB siesta: ============================== Begin CG move = 13 ============================== outcoor: Atomic coordinates (fractional): 0.47174172 0.43425236 0.38242717 1 1 O 0.48494099 0.92102961 0.37548664 1 2 O 0.98385889 0.17346951 0.37463465 1 3 O 0.98521855 0.67095714 0.37778515 1 4 O 0.65164825 0.17335566 0.37474996 1 5 O 0.65029623 0.67098446 0.37778026 1 6 O 0.81785279 0.41873471 0.37429691 1 7 O 0.81770872 0.92386255 0.37402960 1 8 O 0.16423492 0.43483433 0.38268935 1 9 O 0.15045231 0.92094580 0.37559439 1 10 O 0.31767343 0.16747251 0.37538417 1 11 O 0.31770652 0.67024289 0.37920605 1 12 O 0.64698957 0.33982260 0.36656634 2 13 Zn 0.65332806 0.83766061 0.36453307 2 14 Zn 0.98881813 0.34000270 0.36671768 2 15 Zn 0.98222041 0.83765013 0.36455530 2 16 Zn 0.31767839 0.33378977 0.36423003 2 17 Zn 0.31774451 0.83111442 0.36633921 2 18 Zn 0.48553637 0.08719493 0.36427059 2 19 Zn 0.49453784 0.59491844 0.36141519 2 20 Zn 0.14994476 0.08716141 0.36428897 2 21 Zn 0.14060180 0.59517785 0.36129905 2 22 Zn 0.81755359 0.09026541 0.36433125 2 23 Zn 0.81749883 0.58875568 0.36478699 2 24 Zn 0.64820111 0.33118579 0.32330085 1 25 O 0.65034769 0.82824528 0.32208741 1 26 O 0.98724765 0.33133065 0.32340451 1 27 O 0.98500602 0.82823874 0.32213027 1 28 O 0.31774716 0.33045169 0.32230713 1 29 O 0.31769800 0.82648724 0.32363536 1 30 O 0.48403466 0.08038247 0.32145231 1 31 O 0.48536329 0.58050733 0.31838652 1 32 O 0.15163874 0.08023033 0.32154346 1 33 O 0.15027447 0.58039806 0.31831083 1 34 O 0.81744780 0.08097145 0.32154123 1 35 O 0.81744092 0.58088227 0.32192714 1 36 O 0.81773566 0.41150940 0.30942001 2 37 Zn 0.81767732 0.91255818 0.30922420 2 38 Zn 0.15082594 0.41039277 0.30744782 2 39 Zn 0.15270238 0.91182237 0.30912971 2 40 Zn 0.48447493 0.41049878 0.30757697 2 41 Zn 0.48279850 0.91182239 0.30918379 2 42 Zn 0.65072354 0.16385641 0.30791424 2 43 Zn 0.65431178 0.66390900 0.30689941 2 44 Zn 0.31770291 0.16303862 0.30760825 2 45 Zn 0.31781792 0.66652434 0.30613179 2 46 Zn 0.98468125 0.16398616 0.30803163 2 47 Zn 0.98098467 0.66386057 0.30686617 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31597355 0.53362858 0.40358614 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 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 -9.1489 D Electric field for dipole correction = 0.000000 0.000000 0.002529 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117979.2851 -117978.0278 -117978.1114 0.4554 -5.0266 Dipole moment in unit cell = 0.0000 0.0000 16.1726 D Electric field for dipole correction = 0.000000 0.000000 -0.004470 Ry/Bohr/e siesta: 2 -118037.1595 -117974.3683 -117974.4400 1.6605 -2.3805 Dipole moment in unit cell = 0.0000 0.0000 -7.9237 D Electric field for dipole correction = 0.000000 0.000000 0.002190 Ry/Bohr/e siesta: 3 -117978.9140 -117978.0723 -117978.1963 0.3723 -5.0751 Dipole moment in unit cell = 0.0000 0.0000 -7.2079 D Electric field for dipole correction = 0.000000 0.000000 0.001992 Ry/Bohr/e siesta: 4 -117978.8123 -117978.0876 -117978.1631 0.3090 -5.0721 Dipole moment in unit cell = 0.0000 0.0000 -7.1890 D Electric field for dipole correction = 0.000000 0.000000 0.001987 Ry/Bohr/e siesta: 5 -117978.7956 -117978.0917 -117978.1701 0.3003 -5.0659 Dipole moment in unit cell = 0.0000 0.0000 -6.7116 D Electric field for dipole correction = 0.000000 0.000000 0.001855 Ry/Bohr/e siesta: 6 -117978.6424 -117978.1398 -117978.2180 0.0874 -4.9642 Dipole moment in unit cell = 0.0000 0.0000 -6.9993 D Electric field for dipole correction = 0.000000 0.000000 0.001935 Ry/Bohr/e siesta: 7 -117978.6512 -117978.1437 -117978.2233 0.1616 -4.9735 Dipole moment in unit cell = 0.0000 0.0000 -6.9859 D Electric field for dipole correction = 0.000000 0.000000 0.001931 Ry/Bohr/e siesta: 8 -117978.6496 -117978.1451 -117978.2213 0.1571 -4.9722 Dipole moment in unit cell = 0.0000 0.0000 -6.8965 D Electric field for dipole correction = 0.000000 0.000000 0.001906 Ry/Bohr/e siesta: 9 -117978.6354 -117978.1834 -117978.2596 0.1063 -4.9589 Dipole moment in unit cell = 0.0000 0.0000 -6.7131 D Electric field for dipole correction = 0.000000 0.000000 0.001856 Ry/Bohr/e siesta: 10 -117978.6240 -117978.2596 -117978.3360 0.0199 -4.9497 Dipole moment in unit cell = 0.0000 0.0000 -6.6394 D Electric field for dipole correction = 0.000000 0.000000 0.001835 Ry/Bohr/e siesta: 11 -117978.6267 -117978.2998 -117978.3814 0.0572 -4.9830 Dipole moment in unit cell = 0.0000 0.0000 -6.3707 D Electric field for dipole correction = 0.000000 0.000000 0.001761 Ry/Bohr/e siesta: 12 -117978.6314 -117978.4169 -117978.4935 0.0293 -5.0117 Dipole moment in unit cell = 0.0000 0.0000 -6.3865 D Electric field for dipole correction = 0.000000 0.000000 0.001765 Ry/Bohr/e siesta: 13 -117978.6306 -117978.4168 -117978.4964 0.0277 -5.0092 Dipole moment in unit cell = 0.0000 0.0000 -6.6598 D Electric field for dipole correction = 0.000000 0.000000 0.001841 Ry/Bohr/e siesta: 14 -117978.6261 -117978.5062 -117978.5854 0.0164 -4.9697 Dipole moment in unit cell = 0.0000 0.0000 -6.6440 D Electric field for dipole correction = 0.000000 0.000000 0.001836 Ry/Bohr/e siesta: 15 -117978.6256 -117978.5231 -117978.5992 0.0092 -4.9720 Dipole moment in unit cell = 0.0000 0.0000 -6.6597 D Electric field for dipole correction = 0.000000 0.000000 0.001841 Ry/Bohr/e siesta: 16 -117978.6223 -117978.5624 -117978.6390 0.0137 -4.9607 Dipole moment in unit cell = 0.0000 0.0000 -6.6685 D Electric field for dipole correction = 0.000000 0.000000 0.001843 Ry/Bohr/e siesta: 17 -117978.6219 -117978.5673 -117978.6464 0.0046 -4.9650 Dipole moment in unit cell = 0.0000 0.0000 -6.6496 D Electric field for dipole correction = 0.000000 0.000000 0.001838 Ry/Bohr/e siesta: 18 -117978.6206 -117978.5812 -117978.6597 0.0046 -4.9666 Dipole moment in unit cell = 0.0000 0.0000 -6.6328 D Electric field for dipole correction = 0.000000 0.000000 0.001833 Ry/Bohr/e siesta: 19 -117978.6206 -117978.5827 -117978.6617 0.0043 -4.9703 Dipole moment in unit cell = 0.0000 0.0000 -6.6156 D Electric field for dipole correction = 0.000000 0.000000 0.001829 Ry/Bohr/e siesta: 20 -117978.6203 -117978.5981 -117978.6770 0.0042 -4.9739 Dipole moment in unit cell = 0.0000 0.0000 -6.6162 D Electric field for dipole correction = 0.000000 0.000000 0.001829 Ry/Bohr/e siesta: 21 -117978.6204 -117978.5978 -117978.6769 0.0051 -4.9742 Dipole moment in unit cell = 0.0000 0.0000 -6.6549 D Electric field for dipole correction = 0.000000 0.000000 0.001839 Ry/Bohr/e siesta: 22 -117978.6198 -117978.5977 -117978.6767 0.0039 -4.9673 Dipole moment in unit cell = 0.0000 0.0000 -6.6566 D Electric field for dipole correction = 0.000000 0.000000 0.001840 Ry/Bohr/e siesta: 23 -117978.6197 -117978.5984 -117978.6775 0.0035 -4.9668 Dipole moment in unit cell = 0.0000 0.0000 -6.6361 D Electric field for dipole correction = 0.000000 0.000000 0.001834 Ry/Bohr/e siesta: 24 -117978.6200 -117978.6126 -117978.6918 0.0024 -4.9691 Dipole moment in unit cell = 0.0000 0.0000 -6.6321 D Electric field for dipole correction = 0.000000 0.000000 0.001833 Ry/Bohr/e siesta: 25 -117978.6200 -117978.6144 -117978.6935 0.0024 -4.9696 Dipole moment in unit cell = 0.0000 0.0000 -6.6288 D Electric field for dipole correction = 0.000000 0.000000 0.001832 Ry/Bohr/e siesta: 26 -117978.6201 -117978.6144 -117978.6935 0.0011 -4.9698 Dipole moment in unit cell = 0.0000 0.0000 -6.6246 D Electric field for dipole correction = 0.000000 0.000000 0.001831 Ry/Bohr/e siesta: 27 -117978.6201 -117978.6138 -117978.6928 0.0009 -4.9702 Dipole moment in unit cell = 0.0000 0.0000 -6.6250 D Electric field for dipole correction = 0.000000 0.000000 0.001831 Ry/Bohr/e siesta: 28 -117978.6201 -117978.6130 -117978.6921 0.0009 -4.9699 Dipole moment in unit cell = 0.0000 0.0000 -6.6261 D Electric field for dipole correction = 0.000000 0.000000 0.001831 Ry/Bohr/e siesta: 29 -117978.6201 -117978.6135 -117978.6926 0.0008 -4.9698 Dipole moment in unit cell = 0.0000 0.0000 -6.6305 D Electric field for dipole correction = 0.000000 0.000000 0.001833 Ry/Bohr/e siesta: 30 -117978.6201 -117978.6148 -117978.6938 0.0006 -4.9696 Dipole moment in unit cell = 0.0000 0.0000 -6.6308 D Electric field for dipole correction = 0.000000 0.000000 0.001833 Ry/Bohr/e siesta: 31 -117978.6200 -117978.6150 -117978.6940 0.0006 -4.9695 Dipole moment in unit cell = 0.0000 0.0000 -6.6297 D Electric field for dipole correction = 0.000000 0.000000 0.001832 Ry/Bohr/e siesta: 32 -117978.6200 -117978.6163 -117978.6953 0.0004 -4.9698 Dipole moment in unit cell = 0.0000 0.0000 -6.6276 D Electric field for dipole correction = 0.000000 0.000000 0.001832 Ry/Bohr/e siesta: E_KS(eV) = -117978.6193 siesta: Atomic forces (eV/Ang): 1 -1.339632 1.007340 0.555602 2 -0.079533 -0.318804 -0.255872 3 0.364914 -0.215409 -0.017165 4 -0.209078 0.166382 -0.321639 5 -0.389282 -0.191992 -0.019711 6 0.180146 0.183304 -0.326929 7 -0.009454 0.594660 0.031025 8 0.006710 -0.068069 -0.047484 9 1.318190 1.037724 0.545383 10 0.092560 -0.304922 -0.261956 11 0.008071 0.419177 -0.097300 12 -0.026590 -2.794503 1.514904 13 0.141966 -0.085279 0.198385 14 -0.409628 -0.161335 0.557978 15 -0.127433 -0.084951 0.228723 16 0.398755 -0.151486 0.566195 17 0.025226 -0.315154 0.135528 18 -0.015581 1.765459 -0.044083 19 -0.071781 -0.073249 0.306120 20 0.430816 0.000289 -0.699746 21 0.061492 -0.098913 0.322436 22 -0.391323 0.015177 -0.710358 23 0.034855 -0.121113 0.181094 24 0.042773 -0.031975 0.646823 25 -0.067920 -0.018512 0.075192 26 0.001506 -0.005774 -0.067338 27 0.088439 -0.000214 0.069031 28 0.013467 -0.002322 -0.083474 29 -0.027272 0.119554 0.196923 30 -0.002508 -0.080739 0.027458 31 0.014068 0.045448 -0.040130 32 -0.258763 0.066041 1.188685 33 -0.041073 0.054357 -0.072762 34 0.226101 0.071173 1.210522 35 0.028001 0.094169 -0.088873 36 0.034034 0.011741 -0.004111 37 0.003322 0.118553 0.288264 38 0.008607 0.064369 0.102217 39 -0.027518 0.065234 0.548863 40 -0.153121 0.117066 0.248959 41 0.048451 0.082174 0.438159 42 0.129829 0.128035 0.215401 43 0.026838 0.008711 0.211441 44 0.039515 -0.041515 0.420157 45 0.000860 -0.102257 0.236108 46 -0.004299 0.013421 0.629479 47 -0.018702 -0.020329 0.288036 48 -0.054743 -0.045778 0.539944 49 0.004197 -0.032595 0.261000 50 0.001076 -0.039983 0.089080 51 0.035532 -0.042179 -0.637857 52 0.062974 -0.057515 0.136589 53 -0.038883 -0.046421 -0.580423 54 -0.063362 -0.064933 0.144316 55 -0.018272 0.080644 0.189793 56 0.030220 0.027944 -0.260578 57 0.015991 0.077924 0.127376 58 -0.030380 0.019098 -0.396087 59 -0.004633 0.091609 0.088700 60 -0.002472 0.085797 -0.690784 61 -0.013557 -0.027416 0.031882 62 -0.015963 -0.032039 -0.063176 63 0.029135 -0.016985 0.007570 64 0.050558 0.018915 -0.032628 65 -0.006894 -0.018865 0.009981 66 -0.027547 0.020737 -0.029197 67 0.005319 -0.070606 -0.240824 68 0.002853 0.070958 -0.218027 69 -0.066404 -0.058365 -0.178175 70 -0.026825 0.047740 -0.118149 71 0.064515 -0.053196 -0.178700 72 0.026830 0.046820 -0.119373 73 0.002079 0.010780 -0.016130 74 0.000588 0.004854 0.000995 75 -0.002108 0.008953 -0.002472 76 -0.003601 0.003285 0.029190 77 0.004513 0.008117 -0.005533 78 0.007962 0.001004 0.023650 79 -0.000727 0.010899 0.049499 80 -0.000483 -0.012720 0.032592 81 0.008166 0.009219 0.033656 82 0.006832 -0.009143 0.027797 83 -0.004683 0.008996 0.037440 84 -0.004817 -0.010415 0.032074 85 -0.003349 0.030355 0.074614 86 -0.006465 0.043878 0.067063 87 -0.001540 0.033491 0.077056 88 -0.002512 0.045856 0.063481 89 0.002759 0.029069 0.082235 90 0.006000 0.043581 0.075022 91 -0.003703 -0.021473 -0.122679 92 -0.002496 -0.018148 -0.120112 93 -0.000166 -0.017744 -0.118033 94 0.000139 -0.017643 -0.115044 95 0.002935 -0.023201 -0.129452 96 0.001824 -0.013062 -0.116203 97 0.000101 0.024353 0.162551 98 0.000793 0.018780 0.165624 99 0.000803 0.024421 0.161279 100 0.001856 0.019735 0.163857 101 -0.000386 0.023170 0.160721 102 -0.000966 0.019055 0.163794 103 0.002296 -0.018052 0.021567 104 0.002304 -0.019879 0.019251 105 -0.002231 -0.017072 0.022071 106 -0.001552 -0.018787 0.017504 107 0.000381 -0.015886 0.023597 108 0.000413 -0.018045 0.021421 109 0.000820 -0.170456 -0.170937 110 0.001109 -0.167043 -0.173893 111 -0.000750 -0.169403 -0.171317 112 -0.000944 -0.166336 -0.173688 113 -0.001143 -0.168661 -0.171512 114 -0.001091 -0.167745 -0.172626 115 -0.001438 0.067391 -0.204397 116 -0.001694 0.071505 -0.203553 117 0.000511 0.067030 -0.203032 118 -0.000311 0.069650 -0.204270 119 0.000627 0.064792 -0.205880 120 0.000137 0.071348 -0.203630 121 -0.000399 0.067370 -0.341703 122 -0.000481 0.065681 -0.338991 123 0.000046 0.068202 -0.336450 124 0.000282 0.066702 -0.335821 125 0.000222 0.066770 -0.349568 126 0.000380 0.064354 -0.350299 127 -0.000054 -0.029982 -0.205185 128 -0.000025 -0.030545 -0.207566 129 0.000041 -0.030864 -0.210131 130 -0.000036 -0.031009 -0.209731 131 0.000028 -0.028845 -0.196880 132 -0.000009 -0.028917 -0.195960 133 0.032457 -1.230216 -3.308465 ---------------------------------------- Tot 0.097530 -0.496589 -0.873129 ---------------------------------------- Max 3.308465 Res 0.338270 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 3.308465 constrained Stress-tensor-Voigt (kbar): -17.74 -17.61 -11.34 0.03 0.59 -0.01 (Free)E + p*V (eV/cell) -117927.1943 Target enthalpy (eV/cell) -117978.6983 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.666 1.847 -0.020 1.688 1.670 1.694 -0.080 -0.078 -0.080 0.006 0.005 0.004 0.005 0.006 2 6.719 1.853 -0.025 1.647 1.884 1.616 -0.075 -0.135 -0.074 0.006 0.006 0.004 0.006 0.006 3 6.736 1.849 -0.026 1.633 1.902 1.636 -0.073 -0.137 -0.077 0.006 0.006 0.004 0.006 0.007 4 6.732 1.865 -0.031 1.631 1.864 1.657 -0.076 -0.134 -0.073 0.006 0.006 0.005 0.006 0.006 5 6.736 1.850 -0.026 1.632 1.902 1.636 -0.073 -0.137 -0.076 0.006 0.006 0.004 0.006 0.007 6 6.733 1.865 -0.030 1.630 1.865 1.657 -0.076 -0.134 -0.073 0.006 0.006 0.005 0.006 0.006 7 6.746 1.845 -0.026 1.629 1.917 1.645 -0.079 -0.140 -0.073 0.007 0.006 0.003 0.006 0.006 8 6.731 1.850 -0.026 1.629 1.893 1.639 -0.075 -0.134 -0.074 0.006 0.006 0.004 0.006 0.007 9 6.668 1.844 -0.019 1.691 1.666 1.699 -0.081 -0.077 -0.081 0.006 0.005 0.004 0.005 0.007 10 6.718 1.853 -0.025 1.648 1.882 1.615 -0.075 -0.135 -0.073 0.006 0.006 0.004 0.006 0.006 11 6.734 1.854 -0.028 1.656 1.884 1.623 -0.075 -0.134 -0.075 0.006 0.006 0.004 0.006 0.006 12 6.734 1.829 -0.025 1.716 1.678 1.771 -0.089 -0.078 -0.098 0.009 0.008 0.005 0.004 0.006 25 6.794 1.858 -0.040 1.759 1.741 1.747 -0.102 -0.105 -0.098 0.006 0.008 0.006 0.007 0.006 26 6.809 1.859 -0.043 1.759 1.761 1.751 -0.103 -0.109 -0.102 0.007 0.008 0.006 0.008 0.007 27 6.793 1.858 -0.040 1.759 1.740 1.746 -0.102 -0.104 -0.098 0.006 0.008 0.006 0.007 0.006 28 6.808 1.859 -0.043 1.759 1.760 1.751 -0.103 -0.109 -0.102 0.007 0.008 0.006 0.008 0.007 29 6.810 1.858 -0.043 1.773 1.737 1.761 -0.105 -0.103 -0.102 0.007 0.008 0.006 0.008 0.006 30 6.804 1.858 -0.041 1.760 1.744 1.759 -0.102 -0.106 -0.102 0.006 0.007 0.006 0.008 0.007 31 6.806 1.859 -0.042 1.755 1.758 1.754 -0.101 -0.109 -0.101 0.007 0.008 0.006 0.008 0.006 32 6.811 1.859 -0.043 1.763 1.746 1.763 -0.103 -0.106 -0.102 0.007 0.008 0.005 0.007 0.007 33 6.806 1.859 -0.042 1.756 1.757 1.754 -0.101 -0.109 -0.101 0.007 0.008 0.006 0.008 0.006 34 6.811 1.859 -0.043 1.764 1.745 1.763 -0.103 -0.106 -0.102 0.007 0.008 0.005 0.007 0.007 35 6.806 1.860 -0.042 1.754 1.756 1.755 -0.101 -0.109 -0.101 0.007 0.008 0.006 0.008 0.006 36 6.806 1.859 -0.042 1.749 1.762 1.755 -0.102 -0.109 -0.101 0.007 0.008 0.006 0.008 0.006 49 6.821 1.854 -0.042 1.766 1.758 1.765 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 50 6.823 1.854 -0.042 1.769 1.756 1.765 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 51 6.840 1.854 -0.045 1.779 1.762 1.774 -0.109 -0.103 -0.109 0.007 0.008 0.006 0.008 0.007 52 6.823 1.854 -0.042 1.770 1.756 1.765 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 53 6.839 1.854 -0.044 1.778 1.762 1.774 -0.109 -0.103 -0.109 0.007 0.008 0.006 0.008 0.007 54 6.823 1.854 -0.042 1.770 1.756 1.765 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 55 6.824 1.856 -0.043 1.764 1.760 1.767 -0.104 -0.108 -0.105 0.007 0.008 0.006 0.008 0.007 56 6.834 1.856 -0.044 1.770 1.767 1.771 -0.107 -0.108 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.823 1.855 -0.043 1.765 1.759 1.768 -0.104 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 58 6.835 1.856 -0.044 1.771 1.766 1.772 -0.107 -0.107 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.827 1.855 -0.043 1.766 1.763 1.769 -0.105 -0.108 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.843 1.856 -0.046 1.774 1.767 1.779 -0.109 -0.106 -0.109 0.007 0.009 0.006 0.009 0.007 73 6.831 1.855 -0.043 1.772 1.763 1.768 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.831 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.106 0.006 0.008 0.006 0.009 0.007 75 6.831 1.855 -0.043 1.772 1.764 1.768 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.831 1.855 -0.043 1.772 1.763 1.768 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.818 1.855 -0.041 1.766 1.747 1.769 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.766 1.747 1.769 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.041 1.766 1.747 1.769 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.766 1.747 1.769 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.818 1.855 -0.042 1.766 1.748 1.769 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.747 1.769 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.158 0.358 0.227 1.965 1.978 1.968 1.979 1.957 0.009 0.008 0.010 0.008 0.009 0.232 0.234 0.216 14 11.152 0.327 0.250 1.954 1.972 1.964 1.972 1.954 0.010 0.009 0.011 0.009 0.011 0.234 0.236 0.237 15 11.158 0.359 0.227 1.965 1.978 1.968 1.979 1.957 0.009 0.008 0.010 0.008 0.009 0.232 0.234 0.216 16 11.152 0.327 0.250 1.954 1.972 1.964 1.972 1.954 0.010 0.009 0.011 0.009 0.011 0.234 0.236 0.237 17 11.188 0.363 0.244 1.976 1.972 1.968 1.981 1.967 0.007 0.009 0.009 0.006 0.006 0.235 0.233 0.213 18 11.142 0.328 0.240 1.957 1.977 1.966 1.976 1.963 0.009 0.008 0.010 0.008 0.009 0.213 0.234 0.243 19 11.140 0.323 0.248 1.950 1.973 1.962 1.973 1.957 0.011 0.009 0.011 0.010 0.011 0.236 0.235 0.231 20 11.194 0.338 0.271 1.973 1.977 1.968 1.973 1.975 0.006 0.007 0.009 0.007 0.006 0.225 0.233 0.227 21 11.139 0.322 0.249 1.950 1.973 1.961 1.973 1.957 0.011 0.009 0.011 0.010 0.011 0.236 0.235 0.231 22 11.194 0.337 0.272 1.973 1.977 1.968 1.973 1.976 0.006 0.007 0.009 0.007 0.006 0.224 0.233 0.227 23 11.119 0.305 0.256 1.950 1.973 1.960 1.973 1.952 0.011 0.010 0.012 0.010 0.011 0.232 0.234 0.231 24 11.172 0.348 0.237 1.966 1.974 1.969 1.976 1.952 0.009 0.008 0.010 0.008 0.009 0.233 0.235 0.238 37 11.185 0.368 0.220 1.975 1.979 1.974 1.979 1.972 0.006 0.005 0.008 0.006 0.006 0.231 0.224 0.234 38 11.172 0.342 0.234 1.973 1.979 1.972 1.979 1.973 0.006 0.005 0.007 0.005 0.006 0.233 0.225 0.232 39 11.164 0.316 0.248 1.976 1.979 1.970 1.978 1.973 0.005 0.005 0.006 0.005 0.006 0.232 0.230 0.234 40 11.178 0.351 0.229 1.974 1.979 1.972 1.979 1.973 0.006 0.005 0.007 0.005 0.006 0.234 0.226 0.231 41 11.164 0.316 0.248 1.976 1.979 1.970 1.978 1.973 0.005 0.005 0.006 0.005 0.006 0.232 0.230 0.234 42 11.177 0.350 0.230 1.973 1.979 1.972 1.979 1.973 0.006 0.005 0.007 0.005 0.006 0.234 0.226 0.231 43 11.180 0.355 0.227 1.974 1.979 1.972 1.978 1.974 0.006 0.005 0.007 0.006 0.006 0.231 0.224 0.235 44 11.165 0.317 0.249 1.974 1.978 1.971 1.979 1.973 0.006 0.005 0.007 0.005 0.006 0.232 0.229 0.234 45 11.173 0.342 0.234 1.974 1.979 1.972 1.978 1.975 0.006 0.005 0.007 0.006 0.006 0.229 0.225 0.236 46 11.158 0.307 0.253 1.974 1.979 1.970 1.979 1.975 0.005 0.005 0.006 0.005 0.005 0.232 0.229 0.234 47 11.181 0.356 0.226 1.974 1.979 1.972 1.978 1.974 0.006 0.005 0.007 0.006 0.006 0.231 0.224 0.235 48 11.164 0.315 0.250 1.974 1.978 1.971 1.979 1.973 0.006 0.005 0.007 0.005 0.006 0.232 0.229 0.234 61 11.166 0.323 0.241 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.231 0.228 0.232 62 11.169 0.321 0.244 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.231 0.232 63 11.166 0.322 0.241 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.232 64 11.158 0.312 0.247 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.229 0.227 0.231 65 11.166 0.323 0.241 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.231 0.229 0.232 66 11.158 0.312 0.247 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.229 0.227 0.231 67 11.171 0.333 0.236 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.230 0.229 68 11.176 0.339 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.231 69 11.174 0.339 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.230 0.229 70 11.172 0.338 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.229 0.230 71 11.173 0.339 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.230 0.229 72 11.172 0.338 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.230 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.231 91 11.183 0.371 0.213 1.978 1.978 1.974 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 92 11.183 0.371 0.213 1.977 1.978 1.974 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 94 11.183 0.371 0.213 1.978 1.978 1.974 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.290 1.029 0.011 0.223 0.243 0.234 0.076 0.051 0.069 0.088 0.057 0.072 0.061 0.078 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 280 MB siesta: ============================== Begin CG move = 14 ============================== outcoor: Atomic coordinates (fractional): 0.46972235 0.43699639 0.38410047 1 1 O 0.48427830 0.92093181 0.37605613 1 2 O 0.98369901 0.17418576 0.37500621 1 3 O 0.98637717 0.67036002 0.37857743 1 4 O 0.65185682 0.17403491 0.37512569 1 5 O 0.64920093 0.67038946 0.37855671 1 6 O 0.81790106 0.41794231 0.37465424 1 7 O 0.81771245 0.92440643 0.37436065 1 8 O 0.16634068 0.43765589 0.38439384 1 9 O 0.15109827 0.92083327 0.37617295 1 10 O 0.31765432 0.16746631 0.37585428 1 11 O 0.31770931 0.67077423 0.37962487 1 12 O 0.64665780 0.34017715 0.36709052 2 13 Zn 0.65366355 0.83761519 0.36466391 2 14 Zn 0.98922510 0.34039181 0.36726778 2 15 Zn 0.98191875 0.83759187 0.36468595 2 16 Zn 0.31768763 0.33349122 0.36440395 2 17 Zn 0.31775941 0.82865881 0.36692966 2 18 Zn 0.48564216 0.08705928 0.36436841 2 19 Zn 0.49471904 0.59667120 0.36149980 2 20 Zn 0.14983902 0.08703867 0.36438497 2 21 Zn 0.14037944 0.59704533 0.36136112 2 22 Zn 0.81751949 0.09084914 0.36443923 2 23 Zn 0.81744900 0.58902568 0.36497415 2 24 Zn 0.64777635 0.33151544 0.32372107 1 25 O 0.65029289 0.82824853 0.32228768 1 26 O 0.98766364 0.33164533 0.32383481 1 27 O 0.98503931 0.82818703 0.32232965 1 28 O 0.31776787 0.33060724 0.32257717 1 29 O 0.31770556 0.82651840 0.32405831 1 30 O 0.48402278 0.08026983 0.32160489 1 31 O 0.48597287 0.58032070 0.31809334 1 32 O 0.15168968 0.08009908 0.32170531 1 33 O 0.14969961 0.58021001 0.31800963 1 34 O 0.81741171 0.08097350 0.32169901 1 35 O 0.81740449 0.58092173 0.32217011 1 36 O 0.81775257 0.41121262 0.30950590 2 37 Zn 0.81767689 0.91252295 0.30925969 2 38 Zn 0.15074399 0.41001642 0.30717226 2 39 Zn 0.15314065 0.91158690 0.30915721 2 40 Zn 0.48451673 0.41012811 0.30732297 2 41 Zn 0.48238091 0.91158085 0.30921914 2 42 Zn 0.65063853 0.16406503 0.30798337 2 43 Zn 0.65476333 0.66388648 0.30682005 2 44 Zn 0.31769514 0.16308871 0.30762131 2 45 Zn 0.31781544 0.66714466 0.30595969 2 46 Zn 0.98476006 0.16425547 0.30808426 2 47 Zn 0.98051407 0.66385723 0.30675284 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31592986 0.52474648 0.40255547 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 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 -9.0254 D Electric field for dipole correction = 0.000000 0.000000 0.002495 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117979.4611 -117978.4510 -117978.5299 0.3696 -5.0110 Dipole moment in unit cell = 0.0000 0.0000 13.1434 D Electric field for dipole correction = 0.000000 0.000000 -0.003633 Ry/Bohr/e siesta: 2 -118022.9255 -117975.4178 -117975.4899 1.2367 -2.7560 Dipole moment in unit cell = 0.0000 0.0000 -7.8413 D Electric field for dipole correction = 0.000000 0.000000 0.002167 Ry/Bohr/e siesta: 3 -117979.1811 -117978.4892 -117978.6000 0.3056 -5.0760 Dipole moment in unit cell = 0.0000 0.0000 -7.4073 D Electric field for dipole correction = 0.000000 0.000000 0.002047 Ry/Bohr/e siesta: 4 -117979.1428 -117978.4989 -117978.5794 0.2769 -5.0806 Dipole moment in unit cell = 0.0000 0.0000 -7.3396 D Electric field for dipole correction = 0.000000 0.000000 0.002029 Ry/Bohr/e siesta: 5 -117979.1247 -117978.5037 -117978.5846 0.2678 -5.0770 Dipole moment in unit cell = 0.0000 0.0000 -6.9912 D Electric field for dipole correction = 0.000000 0.000000 0.001932 Ry/Bohr/e siesta: 6 -117979.0056 -117978.5410 -117978.6217 0.1893 -5.0252 Dipole moment in unit cell = 0.0000 0.0000 -6.8164 D Electric field for dipole correction = 0.000000 0.000000 0.001884 Ry/Bohr/e siesta: 7 -117978.9714 -117978.5603 -117978.6390 0.1344 -4.9864 Dipole moment in unit cell = 0.0000 0.0000 -6.8010 D Electric field for dipole correction = 0.000000 0.000000 0.001880 Ry/Bohr/e siesta: 8 -117978.9526 -117978.5873 -117978.6654 0.0829 -4.9443 Dipole moment in unit cell = 0.0000 0.0000 -6.7048 D Electric field for dipole correction = 0.000000 0.000000 0.001853 Ry/Bohr/e siesta: 9 -117978.9507 -117978.6045 -117978.6819 0.0432 -4.9209 Dipole moment in unit cell = 0.0000 0.0000 -6.8252 D Electric field for dipole correction = 0.000000 0.000000 0.001887 Ry/Bohr/e siesta: 10 -117978.9505 -117978.6193 -117978.6971 0.0821 -4.9514 Dipole moment in unit cell = 0.0000 0.0000 -6.4735 D Electric field for dipole correction = 0.000000 0.000000 0.001789 Ry/Bohr/e siesta: 11 -117978.9527 -117978.7067 -117978.7834 0.0427 -4.9667 Dipole moment in unit cell = 0.0000 0.0000 -6.4113 D Electric field for dipole correction = 0.000000 0.000000 0.001772 Ry/Bohr/e siesta: 12 -117978.9536 -117978.7198 -117978.7954 0.0423 -4.9692 Dipole moment in unit cell = 0.0000 0.0000 -6.4190 D Electric field for dipole correction = 0.000000 0.000000 0.001774 Ry/Bohr/e siesta: 13 -117978.9509 -117978.7985 -117978.8744 0.0203 -4.9896 Dipole moment in unit cell = 0.0000 0.0000 -6.3817 D Electric field for dipole correction = 0.000000 0.000000 0.001764 Ry/Bohr/e siesta: 14 -117978.9508 -117978.8482 -117978.9252 0.0182 -4.9842 Dipole moment in unit cell = 0.0000 0.0000 -6.4809 D Electric field for dipole correction = 0.000000 0.000000 0.001791 Ry/Bohr/e siesta: 15 -117978.9476 -117978.8752 -117978.9529 0.0126 -4.9766 Dipole moment in unit cell = 0.0000 0.0000 -6.5649 D Electric field for dipole correction = 0.000000 0.000000 0.001815 Ry/Bohr/e siesta: 16 -117978.9464 -117978.8914 -117978.9692 0.0134 -4.9664 Dipole moment in unit cell = 0.0000 0.0000 -6.5782 D Electric field for dipole correction = 0.000000 0.000000 0.001818 Ry/Bohr/e siesta: 17 -117978.9453 -117978.9017 -117978.9787 0.0102 -4.9590 Dipole moment in unit cell = 0.0000 0.0000 -6.6172 D Electric field for dipole correction = 0.000000 0.000000 0.001829 Ry/Bohr/e siesta: 18 -117978.9444 -117978.9094 -117978.9868 0.0051 -4.9537 Dipole moment in unit cell = 0.0000 0.0000 -6.6220 D Electric field for dipole correction = 0.000000 0.000000 0.001830 Ry/Bohr/e siesta: 19 -117978.9443 -117978.9110 -117978.9884 0.0049 -4.9535 Dipole moment in unit cell = 0.0000 0.0000 -6.6188 D Electric field for dipole correction = 0.000000 0.000000 0.001829 Ry/Bohr/e siesta: 20 -117978.9439 -117978.9215 -117978.9989 0.0050 -4.9518 Dipole moment in unit cell = 0.0000 0.0000 -6.5969 D Electric field for dipole correction = 0.000000 0.000000 0.001823 Ry/Bohr/e siesta: 21 -117978.9440 -117978.9257 -117979.0031 0.0034 -4.9556 Dipole moment in unit cell = 0.0000 0.0000 -6.5722 D Electric field for dipole correction = 0.000000 0.000000 0.001817 Ry/Bohr/e siesta: 22 -117978.9440 -117978.9298 -117979.0072 0.0032 -4.9586 Dipole moment in unit cell = 0.0000 0.0000 -6.5713 D Electric field for dipole correction = 0.000000 0.000000 0.001816 Ry/Bohr/e siesta: 23 -117978.9438 -117978.9288 -117979.0063 0.0033 -4.9579 Dipole moment in unit cell = 0.0000 0.0000 -6.5604 D Electric field for dipole correction = 0.000000 0.000000 0.001813 Ry/Bohr/e siesta: 24 -117978.9437 -117978.9325 -117979.0101 0.0033 -4.9588 Dipole moment in unit cell = 0.0000 0.0000 -6.5665 D Electric field for dipole correction = 0.000000 0.000000 0.001815 Ry/Bohr/e siesta: 25 -117978.9436 -117978.9331 -117979.0109 0.0023 -4.9583 Dipole moment in unit cell = 0.0000 0.0000 -6.5646 D Electric field for dipole correction = 0.000000 0.000000 0.001814 Ry/Bohr/e siesta: 26 -117978.9437 -117978.9373 -117979.0150 0.0020 -4.9590 Dipole moment in unit cell = 0.0000 0.0000 -6.5714 D Electric field for dipole correction = 0.000000 0.000000 0.001816 Ry/Bohr/e siesta: 27 -117978.9437 -117978.9386 -117979.0162 0.0019 -4.9580 Dipole moment in unit cell = 0.0000 0.0000 -6.5722 D Electric field for dipole correction = 0.000000 0.000000 0.001817 Ry/Bohr/e siesta: 28 -117978.9437 -117978.9390 -117979.0166 0.0014 -4.9573 Dipole moment in unit cell = 0.0000 0.0000 -6.5660 D Electric field for dipole correction = 0.000000 0.000000 0.001815 Ry/Bohr/e siesta: 29 -117978.9439 -117978.9382 -117979.0158 0.0007 -4.9573 Dipole moment in unit cell = 0.0000 0.0000 -6.5620 D Electric field for dipole correction = 0.000000 0.000000 0.001814 Ry/Bohr/e siesta: 30 -117978.9439 -117978.9400 -117979.0176 0.0006 -4.9575 Dipole moment in unit cell = 0.0000 0.0000 -6.5636 D Electric field for dipole correction = 0.000000 0.000000 0.001814 Ry/Bohr/e siesta: 31 -117978.9440 -117978.9404 -117979.0179 0.0007 -4.9572 Dipole moment in unit cell = 0.0000 0.0000 -6.5653 D Electric field for dipole correction = 0.000000 0.000000 0.001815 Ry/Bohr/e siesta: 32 -117978.9440 -117978.9404 -117979.0179 0.0008 -4.9571 Dipole moment in unit cell = 0.0000 0.0000 -6.5646 D Electric field for dipole correction = 0.000000 0.000000 0.001814 Ry/Bohr/e siesta: 33 -117978.9440 -117978.9419 -117979.0194 0.0004 -4.9571 Dipole moment in unit cell = 0.0000 0.0000 -6.5648 D Electric field for dipole correction = 0.000000 0.000000 0.001815 Ry/Bohr/e siesta: E_KS(eV) = -117978.9420 siesta: Atomic forces (eV/Ang): 1 -1.482181 0.944261 0.505032 2 -0.004960 -0.341099 -0.372805 3 0.468822 -0.299527 -0.003459 4 -0.391464 0.252583 -0.480166 5 -0.502644 -0.267910 0.002115 6 0.355192 0.272194 -0.482595 7 -0.017680 0.794178 0.035808 8 0.009408 -0.088174 -0.109019 9 1.390787 0.894798 0.447099 10 0.021632 -0.323799 -0.392146 11 0.009590 0.493005 -0.146788 12 -0.029897 -3.561364 1.666897 13 0.173309 -0.112619 0.243647 14 -0.483686 -0.179979 0.695269 15 -0.143228 -0.103720 0.191108 16 0.468093 -0.167322 0.706622 17 0.031971 -0.527409 0.126824 18 -0.017513 2.503452 0.018468 19 -0.073981 -0.078811 0.399848 20 0.355197 -0.081243 -0.781441 21 0.068054 -0.114413 0.411731 22 -0.309021 -0.099528 -0.788503 23 0.043835 -0.122456 0.229263 24 0.045626 -0.063910 0.766616 25 -0.101392 -0.001653 0.016936 26 -0.005729 -0.024392 -0.105446 27 0.127394 0.019439 -0.008027 28 0.024369 -0.015575 -0.121430 29 -0.033896 0.161190 0.214716 30 -0.004088 -0.139872 -0.043583 31 0.009623 0.054390 -0.074334 32 -0.362425 0.082443 1.350444 33 -0.045984 0.066089 -0.115634 34 0.320819 0.089725 1.376835 35 0.036540 0.116017 -0.128479 36 0.043754 -0.001867 -0.045721 37 0.001099 0.152621 0.323719 38 0.009305 0.076917 0.108640 39 -0.047565 0.052823 0.851136 40 -0.190759 0.151841 0.278645 41 0.066975 0.085302 0.702475 42 0.165496 0.165422 0.239287 43 0.032389 0.008744 0.251286 44 0.089577 -0.008246 0.474541 45 0.002956 -0.130391 0.275998 46 -0.000667 0.075111 0.742871 47 -0.030661 -0.030576 0.342497 48 -0.102496 -0.026059 0.638695 49 0.005519 -0.038384 0.318621 50 0.001924 -0.044030 0.114497 51 0.044446 -0.051079 -0.776741 52 0.069853 -0.064037 0.166429 53 -0.048692 -0.056310 -0.702683 54 -0.071193 -0.071467 0.175730 55 -0.022013 0.092632 0.230537 56 0.036921 0.031228 -0.293912 57 0.020705 0.090440 0.165477 58 -0.035701 0.022588 -0.446159 59 -0.005586 0.108856 0.120645 60 -0.003438 0.092336 -0.784661 61 -0.015090 -0.031185 0.030022 62 -0.018381 -0.031437 -0.079784 63 0.036005 -0.021413 0.002581 64 0.058471 0.030163 -0.039428 65 -0.012272 -0.023352 0.003923 66 -0.033086 0.032555 -0.037877 67 0.007499 -0.083162 -0.276631 68 0.003874 0.081793 -0.239864 69 -0.082141 -0.068768 -0.201729 70 -0.030681 0.054347 -0.126998 71 0.077888 -0.064032 -0.199421 72 0.029729 0.051433 -0.126883 73 0.002394 0.011544 -0.012573 74 0.000999 0.003028 0.006399 75 -0.003439 0.009784 0.003272 76 -0.005218 0.000672 0.039899 77 0.005500 0.008929 0.000773 78 0.009181 -0.001683 0.035354 79 -0.001105 0.013263 0.060373 80 -0.000714 -0.014294 0.037114 81 0.010208 0.011534 0.041238 82 0.008096 -0.009971 0.031440 83 -0.006401 0.011393 0.044307 84 -0.005816 -0.011027 0.034994 85 -0.004437 0.028831 0.071718 86 -0.008481 0.046391 0.063356 87 -0.001326 0.031124 0.072756 88 -0.002161 0.048803 0.058169 89 0.003627 0.027702 0.079766 90 0.007669 0.046175 0.071906 91 -0.004933 -0.022331 -0.128914 92 -0.003035 -0.018740 -0.122807 93 -0.000428 -0.017235 -0.121603 94 -0.000115 -0.017583 -0.116832 95 0.004431 -0.023836 -0.135300 96 0.002616 -0.013572 -0.118670 97 0.000052 0.025059 0.164245 98 0.000707 0.018076 0.167657 99 0.001085 0.024957 0.162408 100 0.002326 0.019101 0.165332 101 -0.000616 0.023657 0.161723 102 -0.001348 0.018407 0.165159 103 0.002336 -0.018227 0.022946 104 0.002368 -0.020115 0.019631 105 -0.002584 -0.017149 0.024094 106 -0.001785 -0.018918 0.018184 107 0.000634 -0.015889 0.025722 108 0.000625 -0.018154 0.022239 109 0.001106 -0.170674 -0.171301 110 0.001403 -0.166526 -0.174768 111 -0.000990 -0.169590 -0.171713 112 -0.001177 -0.165781 -0.174636 113 -0.001190 -0.168940 -0.171689 114 -0.001146 -0.167424 -0.173140 115 -0.001737 0.066770 -0.204942 116 -0.001903 0.071885 -0.203794 117 0.000762 0.066409 -0.203519 118 -0.000148 0.070008 -0.204452 119 0.000677 0.064229 -0.206716 120 0.000178 0.071821 -0.204049 121 -0.000493 0.067582 -0.341825 122 -0.000585 0.065457 -0.339054 123 0.000069 0.068361 -0.336641 124 0.000314 0.066515 -0.335930 125 0.000313 0.067008 -0.349660 126 0.000428 0.064148 -0.350355 127 -0.000061 -0.029889 -0.204977 128 -0.000042 -0.030495 -0.207351 129 0.000041 -0.030790 -0.209932 130 -0.000034 -0.030977 -0.209519 131 0.000033 -0.028748 -0.196672 132 0.000004 -0.028864 -0.195744 133 0.120191 -0.749448 -3.403162 ---------------------------------------- Tot 0.131387 -0.317908 -0.398884 ---------------------------------------- Max 3.561364 Res 0.386000 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 3.561364 constrained Stress-tensor-Voigt (kbar): -17.03 -17.19 -10.71 0.00 0.48 -0.03 (Free)E + p*V (eV/cell) -117929.4595 Target enthalpy (eV/cell) -117979.0195 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.671 1.835 -0.016 1.704 1.662 1.698 -0.083 -0.075 -0.082 0.006 0.004 0.004 0.006 0.007 2 6.710 1.854 -0.024 1.649 1.874 1.610 -0.075 -0.133 -0.073 0.006 0.006 0.004 0.006 0.006 3 6.735 1.850 -0.026 1.633 1.898 1.639 -0.073 -0.137 -0.077 0.006 0.006 0.004 0.006 0.007 4 6.728 1.868 -0.031 1.631 1.857 1.655 -0.077 -0.132 -0.072 0.006 0.006 0.005 0.006 0.006 5 6.735 1.850 -0.026 1.632 1.898 1.639 -0.073 -0.137 -0.077 0.006 0.006 0.004 0.006 0.007 6 6.729 1.868 -0.031 1.630 1.857 1.656 -0.077 -0.132 -0.072 0.006 0.006 0.005 0.006 0.006 7 6.747 1.844 -0.026 1.632 1.920 1.642 -0.080 -0.140 -0.072 0.007 0.005 0.003 0.006 0.006 8 6.729 1.851 -0.026 1.634 1.885 1.637 -0.075 -0.134 -0.074 0.006 0.006 0.004 0.006 0.007 9 6.676 1.831 -0.015 1.708 1.660 1.707 -0.084 -0.075 -0.084 0.006 0.005 0.004 0.006 0.007 10 6.709 1.855 -0.024 1.650 1.873 1.609 -0.075 -0.133 -0.073 0.006 0.006 0.004 0.006 0.006 11 6.734 1.855 -0.028 1.654 1.884 1.623 -0.074 -0.134 -0.076 0.006 0.006 0.004 0.006 0.006 12 6.727 1.825 -0.022 1.695 1.683 1.776 -0.082 -0.079 -0.099 0.009 0.007 0.004 0.004 0.006 25 6.789 1.858 -0.039 1.759 1.735 1.745 -0.102 -0.103 -0.097 0.006 0.007 0.006 0.007 0.006 26 6.807 1.859 -0.043 1.760 1.758 1.751 -0.103 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 27 6.788 1.859 -0.039 1.758 1.734 1.745 -0.101 -0.103 -0.097 0.006 0.007 0.006 0.007 0.006 28 6.806 1.859 -0.042 1.760 1.757 1.751 -0.103 -0.108 -0.102 0.006 0.008 0.006 0.008 0.007 29 6.807 1.858 -0.042 1.776 1.728 1.762 -0.105 -0.101 -0.102 0.007 0.008 0.006 0.007 0.006 30 6.800 1.858 -0.041 1.759 1.741 1.757 -0.101 -0.105 -0.102 0.006 0.007 0.006 0.008 0.006 31 6.806 1.859 -0.042 1.756 1.756 1.754 -0.101 -0.109 -0.101 0.007 0.008 0.005 0.008 0.006 32 6.807 1.859 -0.042 1.762 1.741 1.762 -0.102 -0.106 -0.101 0.007 0.008 0.005 0.007 0.007 33 6.805 1.860 -0.042 1.756 1.754 1.754 -0.101 -0.108 -0.101 0.006 0.008 0.005 0.008 0.006 34 6.806 1.859 -0.042 1.763 1.739 1.762 -0.102 -0.105 -0.102 0.007 0.008 0.005 0.007 0.007 35 6.804 1.860 -0.042 1.755 1.752 1.756 -0.101 -0.109 -0.101 0.007 0.008 0.005 0.008 0.006 36 6.804 1.859 -0.042 1.749 1.759 1.756 -0.102 -0.108 -0.100 0.006 0.008 0.006 0.008 0.006 49 6.820 1.854 -0.042 1.766 1.758 1.764 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 50 6.823 1.854 -0.042 1.769 1.756 1.765 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 51 6.843 1.855 -0.045 1.781 1.762 1.776 -0.110 -0.102 -0.110 0.007 0.009 0.006 0.008 0.007 52 6.823 1.854 -0.042 1.770 1.756 1.765 -0.105 -0.104 -0.105 0.007 0.008 0.006 0.008 0.006 53 6.842 1.855 -0.045 1.780 1.762 1.775 -0.110 -0.103 -0.109 0.007 0.008 0.006 0.008 0.007 54 6.823 1.854 -0.042 1.770 1.756 1.765 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 55 6.823 1.856 -0.043 1.764 1.760 1.767 -0.104 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 56 6.835 1.856 -0.044 1.770 1.767 1.771 -0.107 -0.107 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.823 1.856 -0.043 1.765 1.758 1.768 -0.104 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 58 6.837 1.856 -0.045 1.772 1.766 1.773 -0.108 -0.107 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.827 1.855 -0.043 1.766 1.762 1.769 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.845 1.856 -0.046 1.775 1.767 1.780 -0.110 -0.106 -0.110 0.007 0.009 0.006 0.009 0.007 73 6.831 1.855 -0.043 1.772 1.763 1.768 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.831 1.855 -0.043 1.771 1.764 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.831 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.831 1.855 -0.043 1.772 1.763 1.768 -0.108 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.818 1.855 -0.041 1.767 1.747 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.041 1.766 1.748 1.769 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.818 1.855 -0.041 1.766 1.747 1.769 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.766 1.747 1.769 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.818 1.855 -0.042 1.766 1.748 1.769 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.747 1.769 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.161 0.362 0.225 1.967 1.978 1.969 1.979 1.957 0.009 0.008 0.010 0.007 0.008 0.231 0.235 0.214 14 11.160 0.335 0.247 1.955 1.972 1.964 1.972 1.957 0.010 0.009 0.011 0.009 0.010 0.235 0.236 0.238 15 11.161 0.363 0.225 1.967 1.979 1.969 1.980 1.957 0.009 0.008 0.010 0.007 0.008 0.231 0.235 0.213 16 11.161 0.335 0.247 1.955 1.972 1.964 1.972 1.957 0.010 0.009 0.011 0.009 0.010 0.235 0.236 0.238 17 11.191 0.370 0.245 1.978 1.973 1.969 1.981 1.968 0.007 0.008 0.008 0.006 0.005 0.232 0.232 0.209 18 11.141 0.325 0.242 1.957 1.976 1.966 1.977 1.962 0.009 0.008 0.010 0.008 0.009 0.214 0.235 0.243 19 11.145 0.329 0.245 1.950 1.973 1.962 1.973 1.960 0.010 0.009 0.011 0.009 0.011 0.237 0.235 0.231 20 11.200 0.348 0.268 1.973 1.977 1.970 1.973 1.976 0.005 0.007 0.009 0.007 0.006 0.220 0.233 0.228 21 11.144 0.328 0.245 1.950 1.973 1.962 1.973 1.960 0.010 0.009 0.011 0.009 0.011 0.237 0.235 0.231 22 11.199 0.348 0.269 1.973 1.977 1.969 1.972 1.976 0.005 0.007 0.009 0.007 0.006 0.218 0.233 0.228 23 11.120 0.306 0.254 1.951 1.973 1.959 1.973 1.953 0.011 0.010 0.011 0.010 0.011 0.232 0.234 0.231 24 11.182 0.359 0.232 1.968 1.975 1.970 1.976 1.954 0.009 0.008 0.010 0.008 0.009 0.233 0.234 0.238 37 11.191 0.377 0.215 1.976 1.979 1.974 1.978 1.972 0.006 0.005 0.008 0.006 0.006 0.231 0.223 0.235 38 11.175 0.346 0.231 1.974 1.979 1.972 1.979 1.973 0.006 0.005 0.007 0.005 0.006 0.233 0.225 0.231 39 11.167 0.319 0.247 1.977 1.979 1.970 1.978 1.973 0.005 0.005 0.006 0.005 0.006 0.233 0.230 0.234 40 11.182 0.357 0.226 1.974 1.979 1.972 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.235 0.226 0.231 41 11.167 0.319 0.247 1.976 1.979 1.970 1.978 1.973 0.005 0.005 0.006 0.005 0.006 0.233 0.230 0.234 42 11.181 0.356 0.227 1.974 1.979 1.972 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.234 0.226 0.231 43 11.185 0.362 0.223 1.975 1.979 1.972 1.978 1.975 0.006 0.005 0.007 0.006 0.006 0.231 0.224 0.236 44 11.167 0.318 0.248 1.974 1.978 1.972 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.232 0.229 0.235 45 11.176 0.347 0.231 1.974 1.979 1.973 1.978 1.975 0.005 0.005 0.007 0.005 0.006 0.229 0.225 0.236 46 11.163 0.313 0.250 1.975 1.979 1.970 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.232 0.229 0.234 47 11.185 0.363 0.223 1.975 1.979 1.972 1.978 1.975 0.006 0.005 0.007 0.006 0.006 0.231 0.224 0.236 48 11.166 0.316 0.249 1.974 1.978 1.971 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.232 0.229 0.235 61 11.166 0.324 0.240 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.228 0.232 62 11.169 0.321 0.244 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.231 0.232 63 11.166 0.323 0.241 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.232 64 11.157 0.311 0.247 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.229 0.227 0.231 65 11.167 0.324 0.241 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.231 0.229 0.232 66 11.157 0.311 0.247 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.229 0.226 0.231 67 11.171 0.333 0.237 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.230 0.228 68 11.176 0.339 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.231 69 11.174 0.339 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.230 0.229 70 11.172 0.338 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.229 0.230 71 11.174 0.339 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.230 0.229 72 11.172 0.339 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.229 0.230 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.170 0.320 0.245 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.231 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.231 91 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.213 1.978 1.978 1.974 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.372 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 94 11.183 0.371 0.213 1.978 1.978 1.974 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.234 0.901 0.015 0.229 0.230 0.236 0.086 0.051 0.087 0.095 0.063 0.075 0.070 0.096 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 285 MB siesta: ============================== Begin CG move = 15 ============================== outcoor: Atomic coordinates (fractional): 0.46770298 0.43974042 0.38577376 1 1 O 0.48361561 0.92083401 0.37662562 1 2 O 0.98353914 0.17490201 0.37537776 1 3 O 0.98753579 0.66976290 0.37936970 1 4 O 0.65206538 0.17471415 0.37550142 1 5 O 0.64810562 0.66979447 0.37933316 1 6 O 0.81794933 0.41714990 0.37501156 1 7 O 0.81771618 0.92495031 0.37469170 1 8 O 0.16844644 0.44047744 0.38609834 1 9 O 0.15174423 0.92072074 0.37675150 1 10 O 0.31763522 0.16746011 0.37632438 1 11 O 0.31771210 0.67130558 0.38004368 1 12 O 0.64632603 0.34053169 0.36761469 2 13 Zn 0.65399904 0.83756977 0.36479475 2 14 Zn 0.98963207 0.34078093 0.36781788 2 15 Zn 0.98161710 0.83753360 0.36481661 2 16 Zn 0.31769686 0.33319267 0.36457786 2 17 Zn 0.31777431 0.82620320 0.36752011 2 18 Zn 0.48574795 0.08692362 0.36446622 2 19 Zn 0.49490024 0.59842396 0.36158440 2 20 Zn 0.14973327 0.08691593 0.36448096 2 21 Zn 0.14015708 0.59891280 0.36142319 2 22 Zn 0.81748539 0.09143288 0.36454722 2 23 Zn 0.81739917 0.58929569 0.36516131 2 24 Zn 0.64735160 0.33184508 0.32414129 1 25 O 0.65023808 0.82825178 0.32248795 1 26 O 0.98807963 0.33196001 0.32426512 1 27 O 0.98507259 0.82813531 0.32252902 1 28 O 0.31778857 0.33076279 0.32284722 1 29 O 0.31771311 0.82654955 0.32448125 1 30 O 0.48401091 0.08015719 0.32175747 1 31 O 0.48658245 0.58013407 0.31780015 1 32 O 0.15174063 0.07996782 0.32186716 1 33 O 0.14912476 0.58002197 0.31770844 1 34 O 0.81737563 0.08097554 0.32185679 1 35 O 0.81736806 0.58096119 0.32241309 1 36 O 0.81776948 0.41091583 0.30959179 2 37 Zn 0.81767647 0.91248772 0.30929519 2 38 Zn 0.15066205 0.40964008 0.30689670 2 39 Zn 0.15357891 0.91135142 0.30918471 2 40 Zn 0.48455854 0.40975744 0.30706898 2 41 Zn 0.48196333 0.91133931 0.30925448 2 42 Zn 0.65055352 0.16427366 0.30805250 2 43 Zn 0.65521488 0.66386397 0.30674069 2 44 Zn 0.31768736 0.16313880 0.30763438 2 45 Zn 0.31781295 0.66776499 0.30578760 2 46 Zn 0.98483888 0.16452479 0.30813690 2 47 Zn 0.98004348 0.66385389 0.30663952 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31588617 0.51586438 0.40152480 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 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 -8.8632 D Electric field for dipole correction = 0.000000 0.000000 0.002450 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117979.4079 -117978.6052 -117978.6827 0.2944 -5.0092 Dipole moment in unit cell = 0.0000 0.0000 9.7525 D Electric field for dipole correction = 0.000000 0.000000 -0.002696 Ry/Bohr/e siesta: 2 -118009.9545 -117976.0004 -117976.0729 1.0939 -3.1213 Dipole moment in unit cell = 0.0000 0.0000 -7.5891 D Electric field for dipole correction = 0.000000 0.000000 0.002098 Ry/Bohr/e siesta: 3 -117979.2230 -117978.6485 -117978.7452 0.2416 -5.0923 Dipole moment in unit cell = 0.0000 0.0000 -7.4452 D Electric field for dipole correction = 0.000000 0.000000 0.002058 Ry/Bohr/e siesta: 4 -117979.2116 -117978.6539 -117978.7388 0.2331 -5.0967 Dipole moment in unit cell = 0.0000 0.0000 -7.3690 D Electric field for dipole correction = 0.000000 0.000000 0.002037 Ry/Bohr/e siesta: 5 -117979.1731 -117978.6641 -117978.7484 0.2216 -5.0946 Dipole moment in unit cell = 0.0000 0.0000 -7.2160 D Electric field for dipole correction = 0.000000 0.000000 0.001995 Ry/Bohr/e siesta: 6 -117979.1031 -117978.6887 -117978.7713 0.1896 -5.0720 Dipole moment in unit cell = 0.0000 0.0000 -7.0785 D Electric field for dipole correction = 0.000000 0.000000 0.001957 Ry/Bohr/e siesta: 7 -117979.0711 -117978.7085 -117978.7882 0.1585 -5.0424 Dipole moment in unit cell = 0.0000 0.0000 -6.9397 D Electric field for dipole correction = 0.000000 0.000000 0.001918 Ry/Bohr/e siesta: 8 -117979.0386 -117978.7455 -117978.8247 0.0960 -4.9718 Dipole moment in unit cell = 0.0000 0.0000 -6.8637 D Electric field for dipole correction = 0.000000 0.000000 0.001897 Ry/Bohr/e siesta: 9 -117979.0342 -117978.7671 -117978.8468 0.0577 -4.9333 Dipole moment in unit cell = 0.0000 0.0000 -6.8260 D Electric field for dipole correction = 0.000000 0.000000 0.001887 Ry/Bohr/e siesta: 10 -117979.0322 -117978.7980 -117978.8783 0.0340 -4.9232 Dipole moment in unit cell = 0.0000 0.0000 -6.7792 D Electric field for dipole correction = 0.000000 0.000000 0.001874 Ry/Bohr/e siesta: 11 -117979.0337 -117978.8037 -117978.8813 0.0364 -4.9263 Dipole moment in unit cell = 0.0000 0.0000 -6.7323 D Electric field for dipole correction = 0.000000 0.000000 0.001861 Ry/Bohr/e siesta: 12 -117979.0348 -117978.8051 -117978.8819 0.0401 -4.9266 Dipole moment in unit cell = 0.0000 0.0000 -6.7359 D Electric field for dipole correction = 0.000000 0.000000 0.001862 Ry/Bohr/e siesta: 13 -117979.0344 -117978.8130 -117978.8896 0.0292 -4.9203 Dipole moment in unit cell = 0.0000 0.0000 -6.5591 D Electric field for dipole correction = 0.000000 0.000000 0.001813 Ry/Bohr/e siesta: 14 -117979.0319 -117978.8827 -117978.9598 0.0178 -4.9638 Dipole moment in unit cell = 0.0000 0.0000 -6.3695 D Electric field for dipole correction = 0.000000 0.000000 0.001761 Ry/Bohr/e siesta: 15 -117979.0372 -117978.9209 -117979.0000 0.0152 -4.9678 Dipole moment in unit cell = 0.0000 0.0000 -6.4315 D Electric field for dipole correction = 0.000000 0.000000 0.001778 Ry/Bohr/e siesta: 16 -117979.0325 -117978.9493 -117979.0281 0.0081 -4.9844 Dipole moment in unit cell = 0.0000 0.0000 -6.4378 D Electric field for dipole correction = 0.000000 0.000000 0.001779 Ry/Bohr/e siesta: 17 -117979.0316 -117978.9684 -117979.0481 0.0091 -4.9913 Dipole moment in unit cell = 0.0000 0.0000 -6.7105 D Electric field for dipole correction = 0.000000 0.000000 0.001855 Ry/Bohr/e siesta: 18 -117979.0268 -117978.9972 -117979.0777 0.0213 -4.9612 Dipole moment in unit cell = 0.0000 0.0000 -6.7466 D Electric field for dipole correction = 0.000000 0.000000 0.001865 Ry/Bohr/e siesta: 19 -117979.0270 -117979.0071 -117979.0867 0.0124 -4.9571 Dipole moment in unit cell = 0.0000 0.0000 -6.7600 D Electric field for dipole correction = 0.000000 0.000000 0.001868 Ry/Bohr/e siesta: 20 -117979.0266 -117979.0130 -117979.0922 0.0135 -4.9562 Dipole moment in unit cell = 0.0000 0.0000 -6.7565 D Electric field for dipole correction = 0.000000 0.000000 0.001868 Ry/Bohr/e siesta: 21 -117979.0265 -117979.0128 -117979.0922 0.0128 -4.9564 Dipole moment in unit cell = 0.0000 0.0000 -6.7617 D Electric field for dipole correction = 0.000000 0.000000 0.001869 Ry/Bohr/e siesta: 22 -117979.0263 -117979.0162 -117979.0956 0.0123 -4.9555 Dipole moment in unit cell = 0.0000 0.0000 -6.7206 D Electric field for dipole correction = 0.000000 0.000000 0.001858 Ry/Bohr/e siesta: 23 -117979.0266 -117979.0206 -117979.1001 0.0051 -4.9606 Dipole moment in unit cell = 0.0000 0.0000 -6.7091 D Electric field for dipole correction = 0.000000 0.000000 0.001854 Ry/Bohr/e siesta: 24 -117979.0267 -117979.0224 -117979.1016 0.0049 -4.9627 Dipole moment in unit cell = 0.0000 0.0000 -6.6960 D Electric field for dipole correction = 0.000000 0.000000 0.001851 Ry/Bohr/e siesta: 25 -117979.0270 -117979.0266 -117979.1058 0.0018 -4.9640 Dipole moment in unit cell = 0.0000 0.0000 -6.6965 D Electric field for dipole correction = 0.000000 0.000000 0.001851 Ry/Bohr/e siesta: 26 -117979.0270 -117979.0267 -117979.1057 0.0017 -4.9634 Dipole moment in unit cell = 0.0000 0.0000 -6.6885 D Electric field for dipole correction = 0.000000 0.000000 0.001849 Ry/Bohr/e siesta: 27 -117979.0270 -117979.0277 -117979.1067 0.0014 -4.9642 Dipole moment in unit cell = 0.0000 0.0000 -6.6938 D Electric field for dipole correction = 0.000000 0.000000 0.001850 Ry/Bohr/e siesta: 28 -117979.0270 -117979.0286 -117979.1076 0.0014 -4.9650 Dipole moment in unit cell = 0.0000 0.0000 -6.6917 D Electric field for dipole correction = 0.000000 0.000000 0.001850 Ry/Bohr/e siesta: 29 -117979.0270 -117979.0278 -117979.1067 0.0014 -4.9655 Dipole moment in unit cell = 0.0000 0.0000 -6.6849 D Electric field for dipole correction = 0.000000 0.000000 0.001848 Ry/Bohr/e siesta: 30 -117979.0272 -117979.0257 -117979.1047 0.0011 -4.9660 Dipole moment in unit cell = 0.0000 0.0000 -6.6908 D Electric field for dipole correction = 0.000000 0.000000 0.001849 Ry/Bohr/e siesta: 31 -117979.0272 -117979.0259 -117979.1048 0.0006 -4.9650 Dipole moment in unit cell = 0.0000 0.0000 -6.6914 D Electric field for dipole correction = 0.000000 0.000000 0.001850 Ry/Bohr/e siesta: 32 -117979.0271 -117979.0258 -117979.1047 0.0006 -4.9648 Dipole moment in unit cell = 0.0000 0.0000 -6.6913 D Electric field for dipole correction = 0.000000 0.000000 0.001849 Ry/Bohr/e siesta: 33 -117979.0271 -117979.0258 -117979.1047 0.0006 -4.9650 Dipole moment in unit cell = 0.0000 0.0000 -6.6911 D Electric field for dipole correction = 0.000000 0.000000 0.001849 Ry/Bohr/e siesta: 34 -117979.0272 -117979.0260 -117979.1049 0.0006 -4.9651 Dipole moment in unit cell = 0.0000 0.0000 -6.6914 D Electric field for dipole correction = 0.000000 0.000000 0.001850 Ry/Bohr/e siesta: 35 -117979.0271 -117979.0263 -117979.1052 0.0005 -4.9652 Dipole moment in unit cell = 0.0000 0.0000 -6.6914 D Electric field for dipole correction = 0.000000 0.000000 0.001850 Ry/Bohr/e siesta: E_KS(eV) = -117979.0263 siesta: Atomic forces (eV/Ang): 1 -1.232123 0.519102 0.149350 2 0.066378 -0.340660 -0.499606 3 0.552085 -0.378935 0.015047 4 -0.579665 0.348642 -0.564351 5 -0.593858 -0.338203 0.013128 6 0.538012 0.368906 -0.569294 7 -0.027914 0.971180 0.081395 8 0.012020 -0.105105 -0.151075 9 0.901990 0.325212 0.022503 10 -0.048671 -0.317184 -0.509742 11 0.011690 0.574391 -0.241725 12 -0.032041 -4.340044 1.662797 13 0.171213 -0.109126 0.086564 14 -0.545341 -0.198515 0.817321 15 -0.133609 -0.095936 -0.015858 16 0.523895 -0.186875 0.822878 17 0.040158 -0.784703 0.090580 18 -0.015643 3.266167 -0.151755 19 -0.071752 -0.083421 0.490525 20 0.226079 -0.243978 -0.802532 21 0.065306 -0.126162 0.508143 22 -0.175318 -0.258837 -0.801840 23 0.056579 -0.093383 0.298180 24 0.056770 -0.083241 0.827315 25 -0.121466 0.000864 -0.088575 26 -0.008402 -0.040349 -0.139645 27 0.146464 0.018857 -0.120935 28 0.031488 -0.025607 -0.156374 29 -0.040198 0.198780 0.231094 30 -0.005635 -0.183442 -0.125760 31 0.005479 0.064155 -0.110627 32 -0.454879 0.101739 1.493338 33 -0.051377 0.079008 -0.160789 34 0.404006 0.109963 1.523018 35 0.044319 0.135767 -0.169275 36 0.052766 -0.017601 -0.079949 37 -0.000768 0.184127 0.365091 38 0.010096 0.084840 0.113590 39 -0.065504 0.050070 1.153741 40 -0.216113 0.178930 0.311155 41 0.092141 0.083296 0.992897 42 0.185975 0.193311 0.263358 43 0.039772 0.014937 0.303777 44 0.118582 0.014474 0.561171 45 0.004556 -0.154278 0.316685 46 0.001939 0.112348 0.910935 47 -0.036452 -0.025139 0.400469 48 -0.146407 -0.002792 0.736615 49 0.006829 -0.043346 0.374479 50 0.002785 -0.047433 0.140276 51 0.053285 -0.059737 -0.931695 52 0.075183 -0.069001 0.194211 53 -0.058374 -0.066421 -0.838800 54 -0.077406 -0.076368 0.205053 55 -0.025627 0.103962 0.269669 56 0.045176 0.035030 -0.329688 57 0.025197 0.102322 0.202017 58 -0.042459 0.026719 -0.499042 59 -0.006550 0.125496 0.151493 60 -0.004328 0.097939 -0.889829 61 -0.016641 -0.034735 0.028361 62 -0.020737 -0.029838 -0.095856 63 0.042672 -0.026497 -0.002135 64 0.065501 0.042455 -0.043388 65 -0.017433 -0.028470 -0.001866 66 -0.037715 0.045500 -0.043822 67 0.009680 -0.095859 -0.313077 68 0.004915 0.091185 -0.259463 69 -0.097725 -0.079378 -0.225421 70 -0.033841 0.060373 -0.135634 71 0.091178 -0.075106 -0.220385 72 0.031915 0.055401 -0.134074 73 0.002746 0.012573 -0.008583 74 0.001437 0.000851 0.011507 75 -0.004660 0.011009 0.009061 76 -0.006690 -0.002284 0.050325 77 0.006387 0.010157 0.007132 78 0.010169 -0.004688 0.046787 79 -0.001441 0.015463 0.071362 80 -0.000943 -0.015565 0.041039 81 0.012065 0.013681 0.049169 82 0.009143 -0.010635 0.034851 83 -0.007892 0.013666 0.051501 84 -0.006636 -0.011374 0.037692 85 -0.005387 0.027104 0.068568 86 -0.010480 0.048983 0.059687 87 -0.001093 0.028490 0.068282 88 -0.001801 0.051889 0.053122 89 0.004348 0.026134 0.077047 90 0.009310 0.048838 0.068835 91 -0.006113 -0.022842 -0.135346 92 -0.003450 -0.019567 -0.125454 93 -0.000706 -0.016314 -0.125523 94 -0.000387 -0.017841 -0.118734 95 0.005883 -0.024121 -0.141350 96 0.003303 -0.014302 -0.121070 97 -0.000005 0.025851 0.166078 98 0.000605 0.017356 0.169769 99 0.001338 0.025542 0.163723 100 0.002761 0.018480 0.166834 101 -0.000811 0.024248 0.162950 102 -0.001729 0.017765 0.166524 103 0.002372 -0.018517 0.024417 104 0.002436 -0.020239 0.020039 105 -0.002892 -0.017297 0.026231 106 -0.001985 -0.018991 0.018834 107 0.000921 -0.016049 0.028016 108 0.000776 -0.018183 0.022970 109 0.001360 -0.170941 -0.171695 110 0.001720 -0.165932 -0.175648 111 -0.001195 -0.169827 -0.172151 112 -0.001443 -0.165158 -0.175588 113 -0.001243 -0.169254 -0.171953 114 -0.001211 -0.167039 -0.173649 115 -0.002044 0.066150 -0.205532 116 -0.002084 0.072249 -0.203977 117 0.001019 0.065770 -0.204046 118 -0.000013 0.070356 -0.204573 119 0.000735 0.063625 -0.207570 120 0.000227 0.072326 -0.204406 121 -0.000561 0.067793 -0.341736 122 -0.000664 0.065261 -0.338929 123 0.000093 0.068531 -0.336612 124 0.000315 0.066309 -0.335849 125 0.000357 0.067227 -0.349544 126 0.000513 0.063949 -0.350223 127 -0.000066 -0.029828 -0.204991 128 -0.000064 -0.030484 -0.207361 129 0.000042 -0.030752 -0.209955 130 -0.000032 -0.030979 -0.209533 131 0.000037 -0.028684 -0.196683 132 0.000024 -0.028849 -0.195752 133 0.337811 0.343983 -2.773108 ---------------------------------------- Tot 0.116635 -0.345184 -0.450429 ---------------------------------------- Max 4.340044 Res 0.415236 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 4.340044 constrained Stress-tensor-Voigt (kbar): -16.72 -16.95 -10.35 -0.03 0.28 -0.06 (Free)E + p*V (eV/cell) -117930.5564 Target enthalpy (eV/cell) -117979.1052 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.689 1.825 -0.014 1.720 1.665 1.712 -0.085 -0.076 -0.087 0.007 0.004 0.004 0.006 0.007 2 6.700 1.856 -0.023 1.653 1.861 1.603 -0.074 -0.131 -0.072 0.006 0.006 0.004 0.006 0.006 3 6.734 1.850 -0.026 1.632 1.892 1.643 -0.072 -0.136 -0.078 0.006 0.006 0.004 0.006 0.007 4 6.722 1.872 -0.031 1.630 1.845 1.654 -0.077 -0.130 -0.071 0.006 0.007 0.005 0.006 0.005 5 6.734 1.851 -0.026 1.632 1.893 1.642 -0.072 -0.136 -0.078 0.006 0.006 0.004 0.006 0.007 6 6.723 1.871 -0.031 1.630 1.846 1.655 -0.077 -0.130 -0.071 0.006 0.007 0.005 0.006 0.005 7 6.747 1.844 -0.026 1.633 1.922 1.639 -0.081 -0.140 -0.071 0.007 0.005 0.003 0.006 0.005 8 6.726 1.852 -0.026 1.638 1.877 1.636 -0.075 -0.133 -0.073 0.006 0.006 0.004 0.006 0.006 9 6.701 1.823 -0.014 1.726 1.665 1.728 -0.087 -0.076 -0.091 0.007 0.004 0.004 0.007 0.007 10 6.698 1.856 -0.023 1.653 1.860 1.602 -0.074 -0.131 -0.072 0.006 0.006 0.004 0.006 0.006 11 6.732 1.857 -0.028 1.652 1.883 1.624 -0.072 -0.134 -0.077 0.006 0.006 0.004 0.006 0.006 12 6.726 1.822 -0.020 1.671 1.700 1.777 -0.074 -0.083 -0.099 0.009 0.007 0.004 0.004 0.006 25 6.784 1.859 -0.039 1.758 1.729 1.744 -0.101 -0.102 -0.097 0.006 0.007 0.006 0.007 0.006 26 6.806 1.859 -0.043 1.762 1.754 1.751 -0.103 -0.108 -0.102 0.006 0.008 0.006 0.008 0.007 27 6.782 1.859 -0.039 1.757 1.728 1.744 -0.101 -0.101 -0.097 0.006 0.007 0.006 0.007 0.006 28 6.805 1.859 -0.042 1.762 1.753 1.751 -0.103 -0.107 -0.102 0.006 0.008 0.006 0.008 0.006 29 6.803 1.858 -0.042 1.778 1.718 1.764 -0.105 -0.099 -0.102 0.007 0.008 0.006 0.007 0.006 30 6.796 1.858 -0.040 1.758 1.738 1.755 -0.101 -0.105 -0.101 0.006 0.007 0.006 0.008 0.006 31 6.805 1.860 -0.042 1.756 1.753 1.755 -0.101 -0.108 -0.101 0.006 0.008 0.005 0.008 0.006 32 6.802 1.860 -0.042 1.760 1.738 1.760 -0.101 -0.105 -0.101 0.007 0.007 0.005 0.007 0.007 33 6.804 1.860 -0.042 1.756 1.752 1.755 -0.101 -0.108 -0.101 0.006 0.008 0.005 0.008 0.006 34 6.802 1.860 -0.042 1.761 1.736 1.760 -0.101 -0.105 -0.101 0.007 0.007 0.005 0.007 0.007 35 6.803 1.860 -0.042 1.755 1.749 1.757 -0.101 -0.108 -0.101 0.007 0.008 0.005 0.008 0.006 36 6.803 1.859 -0.042 1.748 1.755 1.758 -0.102 -0.107 -0.100 0.006 0.008 0.006 0.007 0.006 49 6.820 1.854 -0.042 1.765 1.757 1.764 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 50 6.823 1.854 -0.042 1.769 1.756 1.765 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 51 6.845 1.855 -0.046 1.783 1.761 1.777 -0.111 -0.102 -0.110 0.007 0.009 0.006 0.008 0.007 52 6.823 1.854 -0.042 1.770 1.756 1.765 -0.105 -0.104 -0.105 0.007 0.008 0.006 0.008 0.006 53 6.844 1.855 -0.046 1.782 1.762 1.776 -0.110 -0.102 -0.110 0.007 0.009 0.006 0.008 0.007 54 6.823 1.854 -0.042 1.770 1.756 1.764 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 55 6.823 1.856 -0.043 1.764 1.759 1.767 -0.104 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 56 6.836 1.856 -0.045 1.771 1.768 1.772 -0.107 -0.107 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.823 1.856 -0.043 1.764 1.758 1.768 -0.104 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 58 6.838 1.856 -0.045 1.773 1.766 1.774 -0.108 -0.107 -0.108 0.007 0.008 0.006 0.008 0.007 59 6.827 1.855 -0.043 1.766 1.762 1.770 -0.105 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 60 6.847 1.856 -0.046 1.776 1.767 1.782 -0.110 -0.106 -0.110 0.007 0.009 0.006 0.009 0.007 73 6.831 1.855 -0.043 1.772 1.763 1.768 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.831 1.855 -0.043 1.771 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.831 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.831 1.855 -0.043 1.772 1.763 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 78 6.831 1.854 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.818 1.855 -0.041 1.767 1.747 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.041 1.766 1.748 1.769 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.818 1.855 -0.042 1.766 1.747 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.766 1.747 1.769 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.818 1.855 -0.042 1.767 1.748 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.041 1.766 1.747 1.769 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.163 0.365 0.224 1.969 1.979 1.970 1.980 1.958 0.009 0.008 0.010 0.007 0.008 0.231 0.235 0.212 14 11.168 0.343 0.243 1.956 1.972 1.965 1.972 1.959 0.010 0.009 0.011 0.009 0.010 0.235 0.235 0.238 15 11.163 0.366 0.224 1.969 1.979 1.970 1.980 1.957 0.009 0.008 0.010 0.007 0.008 0.231 0.235 0.212 16 11.169 0.343 0.243 1.956 1.972 1.965 1.972 1.959 0.010 0.009 0.011 0.009 0.010 0.236 0.235 0.238 17 11.193 0.374 0.249 1.980 1.973 1.969 1.982 1.968 0.007 0.008 0.008 0.006 0.005 0.228 0.232 0.204 18 11.140 0.322 0.245 1.956 1.975 1.966 1.977 1.962 0.009 0.008 0.010 0.008 0.009 0.216 0.235 0.242 19 11.150 0.334 0.242 1.951 1.973 1.962 1.973 1.962 0.010 0.009 0.011 0.009 0.011 0.237 0.234 0.231 20 11.206 0.359 0.264 1.973 1.977 1.971 1.972 1.976 0.005 0.007 0.009 0.007 0.006 0.215 0.234 0.231 21 11.149 0.334 0.242 1.951 1.973 1.962 1.973 1.962 0.010 0.009 0.011 0.009 0.011 0.237 0.234 0.231 22 11.206 0.359 0.265 1.973 1.977 1.971 1.972 1.977 0.005 0.007 0.009 0.007 0.006 0.213 0.234 0.231 23 11.121 0.308 0.253 1.952 1.973 1.959 1.973 1.955 0.011 0.010 0.011 0.010 0.011 0.232 0.233 0.231 24 11.192 0.371 0.226 1.971 1.975 1.971 1.976 1.955 0.009 0.008 0.010 0.008 0.009 0.233 0.234 0.239 37 11.197 0.387 0.210 1.976 1.979 1.974 1.978 1.972 0.006 0.005 0.008 0.006 0.006 0.231 0.223 0.235 38 11.177 0.351 0.228 1.974 1.979 1.972 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.234 0.225 0.231 39 11.170 0.323 0.246 1.977 1.979 1.970 1.978 1.974 0.005 0.005 0.006 0.005 0.005 0.233 0.231 0.234 40 11.186 0.363 0.223 1.974 1.979 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.235 0.226 0.231 41 11.170 0.322 0.246 1.977 1.979 1.970 1.978 1.973 0.005 0.005 0.006 0.005 0.006 0.233 0.230 0.234 42 11.185 0.362 0.224 1.974 1.979 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.235 0.226 0.231 43 11.190 0.369 0.220 1.975 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.006 0.006 0.231 0.224 0.236 44 11.168 0.319 0.248 1.974 1.978 1.972 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.229 0.236 45 11.180 0.352 0.228 1.975 1.979 1.973 1.978 1.976 0.005 0.005 0.007 0.006 0.006 0.228 0.225 0.237 46 11.168 0.319 0.247 1.975 1.978 1.970 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.232 0.230 0.235 47 11.190 0.370 0.219 1.975 1.979 1.972 1.978 1.976 0.006 0.005 0.007 0.006 0.006 0.231 0.224 0.236 48 11.168 0.318 0.248 1.974 1.978 1.971 1.978 1.974 0.006 0.005 0.006 0.005 0.006 0.233 0.229 0.235 61 11.166 0.324 0.240 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.228 0.231 62 11.170 0.321 0.244 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.005 0.231 0.232 0.232 63 11.166 0.323 0.241 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.231 64 11.156 0.310 0.248 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.228 0.226 0.231 65 11.167 0.324 0.240 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.231 66 11.155 0.310 0.248 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.228 0.226 0.231 67 11.171 0.332 0.237 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.231 0.228 68 11.177 0.339 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.232 0.231 69 11.175 0.339 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.231 0.229 70 11.172 0.339 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.229 0.230 71 11.174 0.339 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.231 0.229 72 11.172 0.339 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.229 0.230 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.170 0.320 0.245 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.231 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.231 91 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.372 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 94 11.183 0.371 0.213 1.978 1.978 1.974 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 96 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.161 0.761 0.021 0.235 0.221 0.230 0.093 0.055 0.099 0.102 0.068 0.078 0.084 0.115 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 290 MB siesta: ============================== Begin CG move = 16 ============================== outcoor: Atomic coordinates (fractional): 0.46829708 0.43893312 0.38528147 1 1 O 0.48381058 0.92086278 0.37645808 1 2 O 0.98358617 0.17469128 0.37526845 1 3 O 0.98719493 0.66993858 0.37913661 1 4 O 0.65200402 0.17451432 0.37539088 1 5 O 0.64842786 0.66996951 0.37910473 1 6 O 0.81793513 0.41738303 0.37490643 1 7 O 0.81771508 0.92479030 0.37459430 1 8 O 0.16782692 0.43964734 0.38559687 1 9 O 0.15155418 0.92075385 0.37658129 1 10 O 0.31764084 0.16746193 0.37618607 1 11 O 0.31771128 0.67114925 0.37992047 1 12 O 0.64642363 0.34042738 0.36746048 2 13 Zn 0.65390034 0.83758313 0.36475626 2 14 Zn 0.98951234 0.34066645 0.36765604 2 15 Zn 0.98170585 0.83755074 0.36477817 2 16 Zn 0.31769415 0.33328051 0.36452669 2 17 Zn 0.31776993 0.82692565 0.36734640 2 18 Zn 0.48571683 0.08696353 0.36443744 2 19 Zn 0.49484693 0.59790829 0.36155951 2 20 Zn 0.14976438 0.08695204 0.36445272 2 21 Zn 0.14022250 0.59836339 0.36140493 2 22 Zn 0.81749543 0.09126114 0.36451545 2 23 Zn 0.81741383 0.58921625 0.36510625 2 24 Zn 0.64747656 0.33174809 0.32401766 1 25 O 0.65025420 0.82825083 0.32242903 1 26 O 0.98795724 0.33186743 0.32413852 1 27 O 0.98506280 0.82815053 0.32247037 1 28 O 0.31778248 0.33071702 0.32276777 1 29 O 0.31771089 0.82654039 0.32435682 1 30 O 0.48401440 0.08019033 0.32171258 1 31 O 0.48640311 0.58018898 0.31788641 1 32 O 0.15172564 0.08000644 0.32181954 1 33 O 0.14929388 0.58007729 0.31779705 1 34 O 0.81738625 0.08097494 0.32181037 1 35 O 0.81737878 0.58094958 0.32234160 1 36 O 0.81776451 0.41100315 0.30956652 2 37 Zn 0.81767659 0.91249808 0.30928475 2 38 Zn 0.15068616 0.40975080 0.30697777 2 39 Zn 0.15344997 0.91142070 0.30917662 2 40 Zn 0.48454624 0.40986649 0.30714371 2 41 Zn 0.48208618 0.91141037 0.30924408 2 42 Zn 0.65057853 0.16421228 0.30803217 2 43 Zn 0.65508203 0.66387059 0.30676404 2 44 Zn 0.31768965 0.16312406 0.30763053 2 45 Zn 0.31781369 0.66758249 0.30583823 2 46 Zn 0.98481569 0.16444556 0.30812141 2 47 Zn 0.98018193 0.66385487 0.30667286 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31589902 0.51847752 0.40182802 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 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 -5.6769 D Electric field for dipole correction = 0.000000 0.000000 0.001569 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117979.1178 -117979.1014 -117979.1802 0.1503 -4.9465 Dipole moment in unit cell = 0.0000 0.0000 -25.9896 D Electric field for dipole correction = 0.000000 0.000000 0.007184 Ry/Bohr/e siesta: 2 -118016.7952 -117976.9945 -117977.0795 1.8088 -2.7377 Dipole moment in unit cell = 0.0000 0.0000 -5.9739 D Electric field for dipole correction = 0.000000 0.000000 0.001651 Ry/Bohr/e siesta: 3 -117979.0830 -117979.0905 -117979.1440 0.1282 -4.9326 Dipole moment in unit cell = 0.0000 0.0000 -6.2520 D Electric field for dipole correction = 0.000000 0.000000 0.001728 Ry/Bohr/e siesta: 4 -117979.0630 -117979.0781 -117979.1579 0.1048 -4.9201 Dipole moment in unit cell = 0.0000 0.0000 -6.4615 D Electric field for dipole correction = 0.000000 0.000000 0.001786 Ry/Bohr/e siesta: 5 -117979.0540 -117979.0673 -117979.1454 0.0842 -4.9137 Dipole moment in unit cell = 0.0000 0.0000 -6.6514 D Electric field for dipole correction = 0.000000 0.000000 0.001838 Ry/Bohr/e siesta: 6 -117979.0439 -117979.0521 -117979.1300 0.0351 -4.9435 Dipole moment in unit cell = 0.0000 0.0000 -6.6473 D Electric field for dipole correction = 0.000000 0.000000 0.001837 Ry/Bohr/e siesta: 7 -117979.0429 -117979.0494 -117979.1261 0.0221 -4.9587 Dipole moment in unit cell = 0.0000 0.0000 -6.6168 D Electric field for dipole correction = 0.000000 0.000000 0.001829 Ry/Bohr/e siesta: 8 -117979.0413 -117979.0452 -117979.1216 0.0169 -4.9763 Dipole moment in unit cell = 0.0000 0.0000 -6.6331 D Electric field for dipole correction = 0.000000 0.000000 0.001833 Ry/Bohr/e siesta: 9 -117979.0404 -117979.0431 -117979.1205 0.0162 -4.9738 Dipole moment in unit cell = 0.0000 0.0000 -6.6398 D Electric field for dipole correction = 0.000000 0.000000 0.001835 Ry/Bohr/e siesta: 10 -117979.0383 -117979.0333 -117979.1113 0.0179 -4.9721 Dipole moment in unit cell = 0.0000 0.0000 -6.6251 D Electric field for dipole correction = 0.000000 0.000000 0.001831 Ry/Bohr/e siesta: 11 -117979.0381 -117979.0330 -117979.1130 0.0177 -4.9683 Dipole moment in unit cell = 0.0000 0.0000 -6.6852 D Electric field for dipole correction = 0.000000 0.000000 0.001848 Ry/Bohr/e siesta: 12 -117979.0384 -117979.0240 -117979.1044 0.0094 -4.9454 Dipole moment in unit cell = 0.0000 0.0000 -6.7142 D Electric field for dipole correction = 0.000000 0.000000 0.001856 Ry/Bohr/e siesta: 13 -117979.0381 -117979.0189 -117979.0984 0.0085 -4.9567 Dipole moment in unit cell = 0.0000 0.0000 -6.6700 D Electric field for dipole correction = 0.000000 0.000000 0.001844 Ry/Bohr/e siesta: 14 -117979.0387 -117979.0188 -117979.0984 0.0044 -4.9576 Dipole moment in unit cell = 0.0000 0.0000 -6.6408 D Electric field for dipole correction = 0.000000 0.000000 0.001836 Ry/Bohr/e siesta: 15 -117979.0389 -117979.0199 -117979.0988 0.0026 -4.9599 Dipole moment in unit cell = 0.0000 0.0000 -6.6373 D Electric field for dipole correction = 0.000000 0.000000 0.001835 Ry/Bohr/e siesta: 16 -117979.0392 -117979.0207 -117979.0995 0.0014 -4.9593 Dipole moment in unit cell = 0.0000 0.0000 -6.6250 D Electric field for dipole correction = 0.000000 0.000000 0.001831 Ry/Bohr/e siesta: 17 -117979.0391 -117979.0221 -117979.1006 0.0025 -4.9606 Dipole moment in unit cell = 0.0000 0.0000 -6.6226 D Electric field for dipole correction = 0.000000 0.000000 0.001831 Ry/Bohr/e siesta: 18 -117979.0391 -117979.0230 -117979.1015 0.0011 -4.9610 Dipole moment in unit cell = 0.0000 0.0000 -6.6202 D Electric field for dipole correction = 0.000000 0.000000 0.001830 Ry/Bohr/e siesta: 19 -117979.0391 -117979.0249 -117979.1034 0.0008 -4.9605 Dipole moment in unit cell = 0.0000 0.0000 -6.6196 D Electric field for dipole correction = 0.000000 0.000000 0.001830 Ry/Bohr/e siesta: 20 -117979.0391 -117979.0257 -117979.1042 0.0008 -4.9613 Dipole moment in unit cell = 0.0000 0.0000 -6.6203 D Electric field for dipole correction = 0.000000 0.000000 0.001830 Ry/Bohr/e siesta: 21 -117979.0391 -117979.0264 -117979.1049 0.0008 -4.9613 Dipole moment in unit cell = 0.0000 0.0000 -6.6217 D Electric field for dipole correction = 0.000000 0.000000 0.001830 Ry/Bohr/e siesta: 22 -117979.0391 -117979.0268 -117979.1053 0.0007 -4.9610 Dipole moment in unit cell = 0.0000 0.0000 -6.6243 D Electric field for dipole correction = 0.000000 0.000000 0.001831 Ry/Bohr/e siesta: 23 -117979.0390 -117979.0276 -117979.1061 0.0006 -4.9607 Dipole moment in unit cell = 0.0000 0.0000 -6.6261 D Electric field for dipole correction = 0.000000 0.000000 0.001831 Ry/Bohr/e siesta: 24 -117979.0389 -117979.0296 -117979.1082 0.0006 -4.9605 Dipole moment in unit cell = 0.0000 0.0000 -6.6282 D Electric field for dipole correction = 0.000000 0.000000 0.001832 Ry/Bohr/e siesta: 25 -117979.0389 -117979.0307 -117979.1092 0.0004 -4.9604 Dipole moment in unit cell = 0.0000 0.0000 -6.6256 D Electric field for dipole correction = 0.000000 0.000000 0.001831 Ry/Bohr/e siesta: E_KS(eV) = -117979.0328 siesta: Atomic forces (eV/Ang): 1 -1.370751 0.696384 0.257446 2 0.044747 -0.343628 -0.468246 3 0.529951 -0.355396 0.012484 4 -0.526055 0.321435 -0.552728 5 -0.569517 -0.317232 0.014159 6 0.485017 0.340917 -0.556252 7 -0.025707 0.921107 0.065407 8 0.011341 -0.099708 -0.142442 9 1.129320 0.542357 0.183483 10 -0.026736 -0.322826 -0.482653 11 0.011146 0.549888 -0.213413 12 -0.031624 -4.104080 1.677688 13 0.176548 -0.110204 0.148432 14 -0.529177 -0.194406 0.784776 15 -0.136123 -0.097816 0.059509 16 0.509405 -0.184395 0.785917 17 0.038342 -0.703629 0.102446 18 -0.015020 3.076064 -0.085493 19 -0.071876 -0.080234 0.463160 20 0.267618 -0.209840 -0.803686 21 0.066035 -0.120634 0.479414 22 -0.216691 -0.234959 -0.797275 23 0.057104 -0.105895 0.274557 24 0.054214 -0.077593 0.817808 25 -0.117234 0.003034 -0.054312 26 -0.007828 -0.035332 -0.130022 27 0.143616 0.022299 -0.085123 28 0.029736 -0.022542 -0.146492 29 -0.038426 0.188502 0.226502 30 -0.005225 -0.172837 -0.101473 31 0.006195 0.060938 -0.099616 32 -0.428643 0.096409 1.453200 33 -0.049437 0.074892 -0.147046 34 0.380216 0.103948 1.482167 35 0.042373 0.129324 -0.156297 36 0.050440 -0.013714 -0.071128 37 -0.000470 0.178793 0.350693 38 0.010672 0.082363 0.111143 39 -0.056056 0.058644 1.067446 40 -0.207982 0.169794 0.304030 41 0.086824 0.070329 0.904291 42 0.181117 0.187544 0.254785 43 0.037557 0.008511 0.286374 44 0.106870 0.006296 0.531855 45 0.004148 -0.147721 0.303541 46 0.004949 0.097726 0.857737 47 -0.034756 -0.019619 0.385272 48 -0.132469 -0.019161 0.708655 49 0.006433 -0.041648 0.358577 50 0.002532 -0.046445 0.133244 51 0.050826 -0.056754 -0.883928 52 0.073691 -0.067634 0.186789 53 -0.055641 -0.063102 -0.796633 54 -0.075633 -0.075039 0.197143 55 -0.024650 0.100427 0.258634 56 0.042415 0.033672 -0.318131 57 0.023956 0.098622 0.191787 58 -0.040165 0.025240 -0.482383 59 -0.006290 0.120551 0.143076 60 -0.004087 0.095993 -0.857077 61 -0.016178 -0.033580 0.028245 62 -0.020048 -0.030370 -0.091909 63 0.040691 -0.024898 -0.001387 64 0.063608 0.038728 -0.043202 65 -0.015900 -0.026865 -0.000803 66 -0.036532 0.041564 -0.043035 67 0.009055 -0.092202 -0.303040 68 0.004605 0.088516 -0.254594 69 -0.093190 -0.076249 -0.219079 70 -0.032972 0.058594 -0.133860 71 0.087289 -0.071829 -0.214793 72 0.031337 0.054224 -0.132730 73 0.002625 0.012241 -0.009020 74 0.001292 0.001527 0.010730 75 -0.004289 0.010612 0.008136 76 -0.006288 -0.001372 0.048011 77 0.006119 0.009754 0.006025 78 0.009905 -0.003761 0.044172 79 -0.001341 0.014811 0.068767 80 -0.000905 -0.015192 0.040627 81 0.011513 0.013045 0.047513 82 0.008845 -0.010448 0.034583 83 -0.007452 0.012977 0.050047 84 -0.006397 -0.011288 0.037640 85 -0.005111 0.027668 0.068884 86 -0.009887 0.048206 0.060153 87 -0.001164 0.029335 0.068990 88 -0.001907 0.050971 0.053972 89 0.004141 0.026654 0.077233 90 0.008822 0.048042 0.069120 91 -0.005764 -0.022742 -0.134139 92 -0.003344 -0.019281 -0.125423 93 -0.000621 -0.016651 -0.125057 94 -0.000309 -0.017721 -0.118922 95 0.005455 -0.024093 -0.140251 96 0.003110 -0.014045 -0.121115 97 0.000014 0.025662 0.166067 98 0.000638 0.017606 0.169659 99 0.001276 0.025419 0.163846 100 0.002631 0.018729 0.166919 101 -0.000739 0.024110 0.163104 102 -0.001628 0.018008 0.166653 103 0.002348 -0.018464 0.024420 104 0.002422 -0.020279 0.020383 105 -0.002813 -0.017281 0.026037 106 -0.001932 -0.019027 0.019111 107 0.000841 -0.016037 0.027786 108 0.000749 -0.018241 0.023244 109 0.001287 -0.170853 -0.171898 110 0.001629 -0.166112 -0.175713 111 -0.001145 -0.169751 -0.172338 112 -0.001363 -0.165353 -0.175628 113 -0.001225 -0.169150 -0.172188 114 -0.001194 -0.167157 -0.173819 115 -0.001956 0.066326 -0.205642 116 -0.002037 0.072153 -0.204215 117 0.000946 0.065949 -0.204177 118 -0.000050 0.070265 -0.204826 119 0.000715 0.063797 -0.207605 120 0.000214 0.072183 -0.204595 121 -0.000532 0.067755 -0.341401 122 -0.000634 0.065365 -0.338614 123 0.000082 0.068525 -0.336257 124 0.000326 0.066404 -0.335508 125 0.000341 0.067199 -0.349254 126 0.000486 0.064037 -0.349888 127 -0.000064 -0.029893 -0.205222 128 -0.000058 -0.030538 -0.207593 129 0.000042 -0.030809 -0.210185 130 -0.000032 -0.031030 -0.209764 131 0.000036 -0.028748 -0.196914 132 0.000019 -0.028905 -0.195985 133 0.259071 -0.052987 -3.046985 ---------------------------------------- Tot 0.148606 -0.318259 -0.456719 ---------------------------------------- Max 4.104080 Res 0.407770 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 4.104080 constrained Stress-tensor-Voigt (kbar): -16.75 -17.00 -10.41 -0.02 0.34 -0.05 (Free)E + p*V (eV/cell) -117930.4059 Target enthalpy (eV/cell) -117979.1113 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.682 1.827 -0.014 1.716 1.664 1.707 -0.084 -0.075 -0.085 0.006 0.004 0.004 0.006 0.007 2 6.703 1.855 -0.023 1.652 1.865 1.605 -0.074 -0.132 -0.073 0.006 0.006 0.004 0.006 0.006 3 6.734 1.850 -0.026 1.633 1.894 1.642 -0.072 -0.136 -0.078 0.006 0.006 0.004 0.006 0.007 4 6.724 1.871 -0.031 1.631 1.849 1.654 -0.077 -0.131 -0.071 0.006 0.007 0.005 0.006 0.005 5 6.734 1.851 -0.026 1.632 1.894 1.641 -0.072 -0.136 -0.077 0.006 0.006 0.004 0.006 0.007 6 6.725 1.870 -0.031 1.630 1.850 1.655 -0.077 -0.131 -0.071 0.006 0.006 0.005 0.006 0.005 7 6.747 1.844 -0.026 1.633 1.922 1.640 -0.080 -0.140 -0.071 0.007 0.005 0.003 0.006 0.005 8 6.727 1.852 -0.026 1.637 1.879 1.637 -0.075 -0.133 -0.074 0.006 0.006 0.004 0.006 0.007 9 6.692 1.825 -0.014 1.721 1.663 1.720 -0.086 -0.075 -0.089 0.007 0.004 0.004 0.006 0.007 10 6.702 1.856 -0.023 1.652 1.864 1.604 -0.074 -0.132 -0.072 0.006 0.006 0.004 0.006 0.006 11 6.732 1.856 -0.028 1.652 1.884 1.624 -0.073 -0.134 -0.076 0.006 0.006 0.004 0.006 0.006 12 6.725 1.823 -0.020 1.678 1.694 1.777 -0.077 -0.081 -0.099 0.009 0.007 0.004 0.004 0.006 25 6.786 1.859 -0.039 1.759 1.731 1.745 -0.101 -0.102 -0.097 0.006 0.007 0.006 0.007 0.006 26 6.806 1.859 -0.043 1.761 1.755 1.751 -0.103 -0.108 -0.102 0.006 0.008 0.006 0.008 0.007 27 6.784 1.859 -0.039 1.758 1.730 1.744 -0.101 -0.102 -0.097 0.006 0.007 0.006 0.007 0.006 28 6.805 1.859 -0.042 1.761 1.754 1.751 -0.103 -0.108 -0.102 0.006 0.008 0.006 0.008 0.006 29 6.804 1.858 -0.042 1.777 1.721 1.763 -0.105 -0.100 -0.102 0.007 0.008 0.006 0.007 0.006 30 6.797 1.858 -0.040 1.758 1.739 1.756 -0.101 -0.105 -0.101 0.006 0.007 0.006 0.008 0.006 31 6.805 1.860 -0.042 1.756 1.754 1.754 -0.101 -0.108 -0.101 0.006 0.008 0.005 0.008 0.006 32 6.804 1.860 -0.042 1.761 1.739 1.761 -0.102 -0.105 -0.101 0.007 0.007 0.005 0.007 0.007 33 6.804 1.860 -0.042 1.756 1.752 1.755 -0.101 -0.108 -0.101 0.006 0.008 0.005 0.008 0.006 34 6.803 1.860 -0.042 1.761 1.737 1.761 -0.102 -0.105 -0.101 0.007 0.007 0.005 0.007 0.007 35 6.803 1.860 -0.042 1.755 1.750 1.757 -0.101 -0.108 -0.101 0.007 0.008 0.005 0.008 0.006 36 6.803 1.859 -0.042 1.748 1.756 1.757 -0.102 -0.108 -0.100 0.006 0.008 0.006 0.007 0.006 49 6.820 1.854 -0.042 1.765 1.757 1.764 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 50 6.823 1.854 -0.042 1.769 1.756 1.765 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 51 6.845 1.855 -0.046 1.782 1.762 1.777 -0.110 -0.102 -0.110 0.007 0.009 0.006 0.008 0.007 52 6.823 1.854 -0.042 1.770 1.756 1.765 -0.105 -0.104 -0.105 0.007 0.008 0.006 0.008 0.006 53 6.843 1.855 -0.045 1.781 1.762 1.776 -0.110 -0.102 -0.110 0.007 0.009 0.006 0.008 0.007 54 6.823 1.854 -0.042 1.770 1.756 1.765 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 55 6.823 1.856 -0.043 1.764 1.759 1.767 -0.104 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 56 6.836 1.856 -0.045 1.771 1.768 1.771 -0.107 -0.107 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.823 1.856 -0.043 1.764 1.758 1.768 -0.104 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 58 6.837 1.856 -0.045 1.772 1.766 1.773 -0.108 -0.107 -0.108 0.007 0.008 0.006 0.008 0.007 59 6.827 1.855 -0.043 1.766 1.762 1.770 -0.105 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 60 6.846 1.856 -0.046 1.776 1.767 1.781 -0.110 -0.106 -0.110 0.007 0.009 0.006 0.009 0.007 73 6.831 1.855 -0.043 1.772 1.763 1.768 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.831 1.855 -0.043 1.771 1.764 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.831 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.831 1.855 -0.043 1.772 1.763 1.768 -0.108 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.854 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.818 1.855 -0.041 1.767 1.747 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.041 1.766 1.748 1.769 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.818 1.855 -0.041 1.766 1.747 1.770 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.766 1.747 1.769 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.818 1.855 -0.042 1.766 1.748 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.747 1.769 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.163 0.364 0.224 1.968 1.979 1.970 1.980 1.958 0.009 0.008 0.010 0.007 0.008 0.231 0.235 0.213 14 11.166 0.341 0.244 1.956 1.972 1.965 1.972 1.958 0.010 0.009 0.011 0.009 0.010 0.235 0.235 0.238 15 11.163 0.365 0.224 1.968 1.979 1.970 1.980 1.957 0.009 0.008 0.010 0.007 0.008 0.231 0.235 0.212 16 11.167 0.341 0.244 1.956 1.972 1.965 1.972 1.959 0.010 0.009 0.011 0.009 0.010 0.235 0.236 0.238 17 11.193 0.373 0.248 1.979 1.973 1.969 1.981 1.968 0.007 0.008 0.008 0.006 0.005 0.229 0.232 0.205 18 11.140 0.323 0.244 1.956 1.975 1.966 1.977 1.962 0.009 0.008 0.010 0.008 0.009 0.215 0.235 0.243 19 11.149 0.333 0.242 1.951 1.973 1.962 1.973 1.961 0.010 0.009 0.011 0.009 0.011 0.237 0.234 0.231 20 11.204 0.356 0.265 1.973 1.977 1.971 1.972 1.976 0.005 0.007 0.009 0.007 0.006 0.216 0.234 0.230 21 11.148 0.332 0.243 1.951 1.973 1.962 1.973 1.962 0.010 0.009 0.011 0.009 0.011 0.237 0.235 0.231 22 11.204 0.356 0.266 1.973 1.977 1.970 1.972 1.976 0.005 0.007 0.009 0.007 0.006 0.214 0.234 0.230 23 11.121 0.307 0.253 1.952 1.973 1.959 1.973 1.955 0.011 0.010 0.011 0.010 0.011 0.232 0.234 0.231 24 11.189 0.367 0.228 1.970 1.975 1.970 1.976 1.955 0.009 0.008 0.010 0.008 0.009 0.233 0.234 0.238 37 11.195 0.384 0.212 1.976 1.979 1.974 1.978 1.972 0.006 0.005 0.008 0.006 0.006 0.231 0.223 0.235 38 11.177 0.350 0.229 1.974 1.979 1.972 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.225 0.231 39 11.170 0.322 0.246 1.977 1.979 1.970 1.978 1.974 0.005 0.005 0.006 0.005 0.005 0.233 0.231 0.234 40 11.185 0.361 0.224 1.974 1.979 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.235 0.226 0.231 41 11.169 0.321 0.246 1.977 1.979 1.970 1.978 1.973 0.005 0.005 0.006 0.005 0.006 0.233 0.230 0.234 42 11.184 0.360 0.225 1.974 1.979 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.235 0.226 0.231 43 11.188 0.367 0.221 1.975 1.979 1.972 1.978 1.975 0.006 0.005 0.007 0.006 0.006 0.231 0.224 0.236 44 11.168 0.319 0.248 1.974 1.978 1.972 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.229 0.235 45 11.179 0.351 0.229 1.975 1.979 1.973 1.978 1.976 0.005 0.005 0.007 0.006 0.006 0.229 0.225 0.236 46 11.167 0.317 0.248 1.975 1.978 1.970 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.232 0.230 0.234 47 11.189 0.368 0.220 1.975 1.979 1.972 1.978 1.975 0.006 0.005 0.007 0.006 0.006 0.231 0.224 0.236 48 11.167 0.317 0.249 1.974 1.978 1.971 1.978 1.974 0.006 0.005 0.006 0.005 0.006 0.233 0.229 0.235 61 11.166 0.324 0.240 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.228 0.231 62 11.170 0.321 0.244 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.231 0.232 63 11.166 0.323 0.241 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.231 64 11.156 0.310 0.248 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.229 0.226 0.231 65 11.167 0.324 0.240 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.231 66 11.156 0.310 0.248 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.228 0.226 0.231 67 11.171 0.332 0.237 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.230 0.228 68 11.177 0.339 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.232 0.231 69 11.174 0.339 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.231 0.229 70 11.172 0.339 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.229 0.230 71 11.174 0.339 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.230 0.229 72 11.172 0.339 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.229 0.230 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.170 0.320 0.245 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.231 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.231 91 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.372 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 94 11.183 0.371 0.213 1.978 1.978 1.974 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 96 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.184 0.803 0.019 0.233 0.223 0.233 0.091 0.053 0.097 0.100 0.067 0.077 0.079 0.110 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 4. Mean atomic displacement = 0.0352 * Maximum dynamic memory allocated = 294 MB siesta: ============================== Begin CG move = 17 ============================== outcoor: Atomic coordinates (fractional): 0.46531622 0.44209339 0.38698540 1 1 O 0.48318193 0.92055500 0.37695867 1 2 O 0.98380145 0.17518737 0.37564043 1 3 O 0.98797750 0.66954039 0.37984712 1 4 O 0.65180929 0.17499690 0.37576726 1 5 O 0.64767937 0.66958537 0.37979896 1 6 O 0.81796505 0.41715734 0.37527178 1 7 O 0.81772681 0.92527116 0.37490381 1 8 O 0.17072320 0.44279057 0.38732132 1 9 O 0.15217889 0.92044413 0.37708886 1 10 O 0.31762969 0.16779235 0.37662401 1 11 O 0.31769171 0.66916648 0.38057718 1 12 O 0.64621786 0.34071318 0.36800392 2 13 Zn 0.65386058 0.83741888 0.36499861 2 14 Zn 0.98982160 0.34099427 0.36821263 2 15 Zn 0.98176535 0.83737982 0.36502050 2 16 Zn 0.31773045 0.33255234 0.36471459 2 17 Zn 0.31777416 0.82636192 0.36792249 2 18 Zn 0.48577143 0.08677927 0.36460100 2 19 Zn 0.49521663 0.59952620 0.36152912 2 20 Zn 0.14970570 0.08675591 0.36461679 2 21 Zn 0.13984779 0.60008022 0.36135299 2 22 Zn 0.81750182 0.09177792 0.36466223 2 23 Zn 0.81740250 0.58943777 0.36540944 2 24 Zn 0.64697049 0.33207839 0.32442860 1 25 O 0.65019407 0.82823244 0.32261002 1 26 O 0.98847322 0.33219461 0.32455511 1 27 O 0.98511698 0.82808520 0.32264811 1 28 O 0.31777595 0.33098739 0.32306916 1 29 O 0.31771472 0.82646563 0.32476374 1 30 O 0.48400695 0.08011541 0.32185039 1 31 O 0.48670750 0.58006205 0.31780168 1 32 O 0.15174146 0.07992151 0.32195982 1 33 O 0.14898987 0.57995356 0.31770847 1 34 O 0.81738024 0.08105613 0.32194527 1 35 O 0.81737814 0.58098050 0.32257354 1 36 O 0.81778102 0.41081689 0.30970215 2 37 Zn 0.81768371 0.91251339 0.30933597 2 38 Zn 0.15056489 0.40941172 0.30685555 2 39 Zn 0.15373964 0.91129001 0.30924741 2 40 Zn 0.48464926 0.40954022 0.30701969 2 41 Zn 0.48179814 0.91128451 0.30931566 2 42 Zn 0.65052038 0.16442535 0.30814191 2 43 Zn 0.65560747 0.66385201 0.30676086 2 44 Zn 0.31768484 0.16308355 0.30768687 2 45 Zn 0.31781471 0.66826037 0.30578917 2 46 Zn 0.98486966 0.16470188 0.30822883 2 47 Zn 0.97961942 0.66383982 0.30666109 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31603860 0.50959542 0.40036628 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 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 -9.4881 D Electric field for dipole correction = 0.000000 0.000000 0.002623 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117979.5950 -117978.7426 -117978.8211 0.2923 -5.0136 Dipole moment in unit cell = 0.0000 0.0000 9.9867 D Electric field for dipole correction = 0.000000 0.000000 -0.002760 Ry/Bohr/e siesta: 2 -118009.6197 -117976.4365 -117976.5069 1.0854 -3.0929 Dipole moment in unit cell = 0.0000 0.0000 -8.1537 D Electric field for dipole correction = 0.000000 0.000000 0.002254 Ry/Bohr/e siesta: 3 -117979.3853 -117978.7942 -117978.8814 0.2501 -5.1137 Dipole moment in unit cell = 0.0000 0.0000 -7.9481 D Electric field for dipole correction = 0.000000 0.000000 0.002197 Ry/Bohr/e siesta: 4 -117979.3753 -117978.8017 -117978.8852 0.2416 -5.1226 Dipole moment in unit cell = 0.0000 0.0000 -7.8568 D Electric field for dipole correction = 0.000000 0.000000 0.002172 Ry/Bohr/e siesta: 5 -117979.3443 -117978.8115 -117978.8948 0.2327 -5.1251 Dipole moment in unit cell = 0.0000 0.0000 -7.6385 D Electric field for dipole correction = 0.000000 0.000000 0.002111 Ry/Bohr/e siesta: 6 -117979.2960 -117978.8343 -117978.9167 0.2098 -5.1189 Dipole moment in unit cell = 0.0000 0.0000 -7.5087 D Electric field for dipole correction = 0.000000 0.000000 0.002075 Ry/Bohr/e siesta: 7 -117979.2549 -117978.8606 -117978.9423 0.1812 -5.0898 Dipole moment in unit cell = 0.0000 0.0000 -7.2987 D Electric field for dipole correction = 0.000000 0.000000 0.002017 Ry/Bohr/e siesta: 8 -117979.2389 -117978.8859 -117978.9674 0.1497 -5.0615 Dipole moment in unit cell = 0.0000 0.0000 -7.1544 D Electric field for dipole correction = 0.000000 0.000000 0.001978 Ry/Bohr/e siesta: 9 -117979.2156 -117978.9455 -117979.0271 0.0665 -4.9501 Dipole moment in unit cell = 0.0000 0.0000 -7.0229 D Electric field for dipole correction = 0.000000 0.000000 0.001941 Ry/Bohr/e siesta: 10 -117979.2147 -117978.9635 -117979.0464 0.0425 -4.9409 Dipole moment in unit cell = 0.0000 0.0000 -6.9647 D Electric field for dipole correction = 0.000000 0.000000 0.001925 Ry/Bohr/e siesta: 11 -117979.2183 -117978.9860 -117979.0672 0.0380 -4.9369 Dipole moment in unit cell = 0.0000 0.0000 -6.8971 D Electric field for dipole correction = 0.000000 0.000000 0.001906 Ry/Bohr/e siesta: 12 -117979.2181 -117978.9878 -117979.0657 0.0282 -4.9421 Dipole moment in unit cell = 0.0000 0.0000 -6.7976 D Electric field for dipole correction = 0.000000 0.000000 0.001879 Ry/Bohr/e siesta: 13 -117979.2163 -117979.0203 -117979.0985 0.0383 -4.9716 Dipole moment in unit cell = 0.0000 0.0000 -6.7848 D Electric field for dipole correction = 0.000000 0.000000 0.001875 Ry/Bohr/e siesta: 14 -117979.2187 -117979.0335 -117979.1107 0.0454 -4.9695 Dipole moment in unit cell = 0.0000 0.0000 -6.7778 D Electric field for dipole correction = 0.000000 0.000000 0.001873 Ry/Bohr/e siesta: 15 -117979.2115 -117979.0937 -117979.1703 0.0160 -5.0091 Dipole moment in unit cell = 0.0000 0.0000 -6.6971 D Electric field for dipole correction = 0.000000 0.000000 0.001851 Ry/Bohr/e siesta: 16 -117979.2127 -117979.1245 -117979.2024 0.0153 -5.0184 Dipole moment in unit cell = 0.0000 0.0000 -6.8240 D Electric field for dipole correction = 0.000000 0.000000 0.001886 Ry/Bohr/e siesta: 17 -117979.2081 -117979.1383 -117979.2171 0.0128 -5.0082 Dipole moment in unit cell = 0.0000 0.0000 -6.9253 D Electric field for dipole correction = 0.000000 0.000000 0.001914 Ry/Bohr/e siesta: 18 -117979.2051 -117979.1631 -117979.2425 0.0096 -5.0049 Dipole moment in unit cell = 0.0000 0.0000 -6.9566 D Electric field for dipole correction = 0.000000 0.000000 0.001923 Ry/Bohr/e siesta: 19 -117979.2047 -117979.1662 -117979.2469 0.0085 -5.0035 Dipole moment in unit cell = 0.0000 0.0000 -6.9825 D Electric field for dipole correction = 0.000000 0.000000 0.001930 Ry/Bohr/e siesta: 20 -117979.2046 -117979.1697 -117979.2503 0.0071 -4.9999 Dipole moment in unit cell = 0.0000 0.0000 -7.0048 D Electric field for dipole correction = 0.000000 0.000000 0.001936 Ry/Bohr/e siesta: 21 -117979.2047 -117979.1723 -117979.2526 0.0084 -4.9991 Dipole moment in unit cell = 0.0000 0.0000 -7.0254 D Electric field for dipole correction = 0.000000 0.000000 0.001942 Ry/Bohr/e siesta: 22 -117979.2046 -117979.1793 -117979.2592 0.0062 -4.9973 Dipole moment in unit cell = 0.0000 0.0000 -7.0225 D Electric field for dipole correction = 0.000000 0.000000 0.001941 Ry/Bohr/e siesta: 23 -117979.2049 -117979.1815 -117979.2612 0.0052 -4.9951 Dipole moment in unit cell = 0.0000 0.0000 -7.0144 D Electric field for dipole correction = 0.000000 0.000000 0.001939 Ry/Bohr/e siesta: 24 -117979.2048 -117979.1834 -117979.2628 0.0051 -4.9963 Dipole moment in unit cell = 0.0000 0.0000 -6.9926 D Electric field for dipole correction = 0.000000 0.000000 0.001933 Ry/Bohr/e siesta: 25 -117979.2049 -117979.1860 -117979.2655 0.0046 -4.9968 Dipole moment in unit cell = 0.0000 0.0000 -6.9922 D Electric field for dipole correction = 0.000000 0.000000 0.001933 Ry/Bohr/e siesta: 26 -117979.2047 -117979.1917 -117979.2713 0.0030 -4.9988 Dipole moment in unit cell = 0.0000 0.0000 -6.9746 D Electric field for dipole correction = 0.000000 0.000000 0.001928 Ry/Bohr/e siesta: 27 -117979.2049 -117979.1980 -117979.2777 0.0019 -5.0004 Dipole moment in unit cell = 0.0000 0.0000 -6.9643 D Electric field for dipole correction = 0.000000 0.000000 0.001925 Ry/Bohr/e siesta: 28 -117979.2050 -117979.1991 -117979.2789 0.0015 -5.0008 Dipole moment in unit cell = 0.0000 0.0000 -6.9632 D Electric field for dipole correction = 0.000000 0.000000 0.001925 Ry/Bohr/e siesta: 29 -117979.2051 -117979.1991 -117979.2789 0.0014 -5.0008 Dipole moment in unit cell = 0.0000 0.0000 -6.9667 D Electric field for dipole correction = 0.000000 0.000000 0.001926 Ry/Bohr/e siesta: 30 -117979.2050 -117979.2002 -117979.2799 0.0010 -5.0006 Dipole moment in unit cell = 0.0000 0.0000 -6.9665 D Electric field for dipole correction = 0.000000 0.000000 0.001926 Ry/Bohr/e siesta: 31 -117979.2049 -117979.2005 -117979.2804 0.0010 -5.0005 Dipole moment in unit cell = 0.0000 0.0000 -6.9677 D Electric field for dipole correction = 0.000000 0.000000 0.001926 Ry/Bohr/e siesta: 32 -117979.2049 -117979.2029 -117979.2828 0.0007 -4.9998 Dipole moment in unit cell = 0.0000 0.0000 -6.9688 D Electric field for dipole correction = 0.000000 0.000000 0.001926 Ry/Bohr/e siesta: 33 -117979.2049 -117979.2034 -117979.2832 0.0008 -4.9997 Dipole moment in unit cell = 0.0000 0.0000 -6.9701 D Electric field for dipole correction = 0.000000 0.000000 0.001927 Ry/Bohr/e siesta: 34 -117979.2049 -117979.2041 -117979.2838 0.0006 -4.9999 Dipole moment in unit cell = 0.0000 0.0000 -6.9679 D Electric field for dipole correction = 0.000000 0.000000 0.001926 Ry/Bohr/e siesta: 35 -117979.2049 -117979.2046 -117979.2844 0.0004 -5.0001 Dipole moment in unit cell = 0.0000 0.0000 -6.9678 D Electric field for dipole correction = 0.000000 0.000000 0.001926 Ry/Bohr/e siesta: E_KS(eV) = -117979.2047 siesta: Atomic forces (eV/Ang): 1 -0.232503 -0.193286 -0.451103 2 0.142109 -0.267100 -0.511614 3 0.536261 -0.400779 0.000113 4 -0.625427 0.346514 -0.618961 5 -0.577010 -0.364639 -0.012856 6 0.588425 0.368784 -0.614653 7 -0.028391 0.997182 0.117297 8 0.010971 -0.136583 -0.174362 9 -0.410445 -0.524619 -0.689337 10 -0.123216 -0.245942 -0.513222 11 0.011649 0.522132 -0.269640 12 -0.029399 -3.880038 1.231998 13 0.171413 -0.101993 -0.068028 14 -0.516062 -0.177601 0.854515 15 -0.127906 -0.081757 -0.110756 16 0.503000 -0.168009 0.853384 17 0.036491 -0.972755 0.017014 18 -0.016261 2.719586 -0.131410 19 -0.094010 -0.081472 0.565180 20 0.108080 -0.227944 -0.681667 21 0.086746 -0.118618 0.584776 22 -0.056924 -0.193541 -0.664662 23 0.047393 -0.055040 0.339134 24 0.054715 -0.064650 0.824391 25 -0.096184 -0.013086 -0.140284 26 -0.005162 -0.041792 -0.124266 27 0.118206 0.003751 -0.163097 28 0.028796 -0.023393 -0.137561 29 -0.037015 0.196033 0.227077 30 -0.006193 -0.167572 -0.151652 31 0.004653 0.071260 -0.108758 32 -0.458397 0.111614 1.496044 33 -0.051269 0.085698 -0.157862 34 0.409445 0.120498 1.523452 35 0.044439 0.141045 -0.167112 36 0.051434 -0.035263 -0.060791 37 -0.009762 0.185166 0.357405 38 0.009165 0.080829 0.112115 39 -0.056850 0.065084 1.212248 40 -0.210770 0.173279 0.296076 41 0.083924 0.093981 1.060406 42 0.183127 0.187513 0.244500 43 0.038666 0.032961 0.328009 44 0.120174 0.021632 0.547487 45 0.006506 -0.137815 0.307816 46 0.002459 0.121237 0.955329 47 -0.033171 -0.012374 0.421032 48 -0.152518 0.006612 0.732000 49 0.006696 -0.047444 0.427993 50 0.002688 -0.048974 0.163356 51 0.057744 -0.064157 -0.939490 52 0.078383 -0.071849 0.224067 53 -0.062508 -0.070779 -0.850543 54 -0.080519 -0.079183 0.234382 55 -0.027332 0.110084 0.308292 56 0.047341 0.033363 -0.312885 57 0.026804 0.108494 0.241968 58 -0.044583 0.025026 -0.481206 59 -0.006438 0.134382 0.186138 60 -0.004088 0.096044 -0.881061 61 -0.016422 -0.033916 0.031607 62 -0.020429 -0.028868 -0.100155 63 0.046097 -0.028730 -0.000406 64 0.066957 0.049115 -0.041561 65 -0.021106 -0.030734 0.000190 66 -0.039545 0.051844 -0.041337 67 0.009170 -0.101148 -0.324446 68 0.004696 0.095360 -0.264391 69 -0.103604 -0.084964 -0.231933 70 -0.033127 0.061863 -0.135460 71 0.097590 -0.080812 -0.226989 72 0.031399 0.057152 -0.134047 73 0.002695 0.012813 -0.007951 74 0.001353 -0.000132 0.012814 75 -0.005123 0.011664 0.010390 76 -0.007173 -0.003608 0.054250 77 0.006902 0.010796 0.008388 78 0.010727 -0.005973 0.050553 79 -0.001361 0.016528 0.075249 80 -0.000916 -0.016259 0.041284 81 0.012762 0.014896 0.051269 82 0.009338 -0.010998 0.035292 83 -0.008706 0.014848 0.053730 84 -0.006841 -0.011787 0.038285 85 -0.005659 0.026327 0.068211 86 -0.011261 0.050137 0.058916 87 -0.001125 0.027226 0.067093 88 -0.001856 0.053474 0.051672 89 0.004652 0.025317 0.076643 90 0.010143 0.049982 0.067985 91 -0.006751 -0.023087 -0.137433 92 -0.003537 -0.019793 -0.125825 93 -0.000653 -0.016034 -0.126657 94 -0.000349 -0.017867 -0.119163 95 0.006473 -0.024396 -0.143527 96 0.003346 -0.014531 -0.121488 97 -0.000005 0.026233 0.166638 98 0.000635 0.016960 0.170502 99 0.001444 0.025837 0.164034 100 0.002937 0.018200 0.167292 101 -0.000906 0.024529 0.163266 102 -0.001946 0.017470 0.167001 103 0.002352 -0.018600 0.024853 104 0.002432 -0.020306 0.020031 105 -0.003052 -0.017303 0.027036 106 -0.002033 -0.018996 0.018924 107 0.001047 -0.016059 0.028788 108 0.000856 -0.018190 0.023059 109 0.001464 -0.171105 -0.171793 110 0.001840 -0.165668 -0.176037 111 -0.001305 -0.169994 -0.172243 112 -0.001567 -0.164901 -0.175957 113 -0.001232 -0.169423 -0.172001 114 -0.001202 -0.166895 -0.173837 115 -0.002180 0.065880 -0.205716 116 -0.002150 0.072475 -0.203989 117 0.001159 0.065505 -0.204234 118 0.000048 0.070586 -0.204596 119 0.000728 0.063359 -0.207890 120 0.000221 0.072608 -0.204489 121 -0.000587 0.067893 -0.341698 122 -0.000699 0.065132 -0.338872 123 0.000078 0.068605 -0.336601 124 0.000321 0.066202 -0.335806 125 0.000400 0.067338 -0.349503 126 0.000559 0.063824 -0.350164 127 -0.000067 -0.029811 -0.205023 128 -0.000074 -0.030491 -0.207388 129 0.000042 -0.030745 -0.209995 130 -0.000032 -0.030990 -0.209561 131 0.000038 -0.028667 -0.196716 132 0.000035 -0.028856 -0.195778 133 0.628109 1.892016 -1.490073 ---------------------------------------- Tot 0.094052 -0.300905 -0.521327 ---------------------------------------- Max 3.880038 Res 0.381399 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 3.880038 constrained Stress-tensor-Voigt (kbar): -17.35 -16.83 -10.02 -0.09 -0.07 -0.10 (Free)E + p*V (eV/cell) -117930.5271 Target enthalpy (eV/cell) -117979.2845 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.721 1.820 -0.015 1.735 1.676 1.740 -0.089 -0.077 -0.098 0.007 0.004 0.004 0.007 0.007 2 6.698 1.856 -0.023 1.657 1.857 1.601 -0.074 -0.131 -0.072 0.006 0.006 0.004 0.006 0.006 3 6.733 1.850 -0.026 1.632 1.888 1.645 -0.072 -0.135 -0.078 0.006 0.006 0.004 0.006 0.007 4 6.718 1.874 -0.031 1.629 1.836 1.655 -0.076 -0.128 -0.071 0.006 0.007 0.006 0.007 0.005 5 6.733 1.851 -0.026 1.632 1.889 1.645 -0.072 -0.135 -0.078 0.006 0.006 0.004 0.006 0.007 6 6.718 1.873 -0.031 1.629 1.837 1.655 -0.076 -0.128 -0.070 0.006 0.007 0.005 0.007 0.005 7 6.747 1.843 -0.026 1.634 1.922 1.638 -0.081 -0.140 -0.071 0.007 0.005 0.003 0.006 0.005 8 6.723 1.852 -0.025 1.639 1.872 1.636 -0.074 -0.132 -0.073 0.006 0.006 0.004 0.006 0.006 9 6.738 1.820 -0.017 1.740 1.676 1.760 -0.090 -0.077 -0.104 0.007 0.004 0.004 0.007 0.007 10 6.696 1.857 -0.023 1.657 1.855 1.600 -0.074 -0.130 -0.072 0.006 0.006 0.004 0.006 0.006 11 6.732 1.857 -0.028 1.650 1.884 1.625 -0.071 -0.134 -0.077 0.006 0.006 0.004 0.006 0.006 12 6.726 1.820 -0.019 1.666 1.716 1.772 -0.074 -0.086 -0.099 0.008 0.007 0.004 0.004 0.006 25 6.781 1.859 -0.038 1.758 1.726 1.743 -0.101 -0.101 -0.097 0.006 0.007 0.006 0.007 0.006 26 6.804 1.859 -0.042 1.762 1.752 1.751 -0.103 -0.107 -0.101 0.006 0.008 0.006 0.008 0.006 27 6.780 1.859 -0.038 1.757 1.725 1.743 -0.100 -0.101 -0.096 0.006 0.007 0.006 0.007 0.006 28 6.803 1.859 -0.042 1.762 1.751 1.751 -0.103 -0.107 -0.101 0.006 0.008 0.006 0.008 0.006 29 6.800 1.858 -0.042 1.780 1.713 1.764 -0.105 -0.098 -0.102 0.006 0.007 0.006 0.007 0.006 30 6.793 1.858 -0.040 1.757 1.736 1.753 -0.100 -0.104 -0.100 0.006 0.007 0.006 0.008 0.006 31 6.804 1.860 -0.042 1.756 1.753 1.754 -0.101 -0.108 -0.101 0.006 0.008 0.005 0.008 0.006 32 6.801 1.860 -0.042 1.760 1.735 1.760 -0.101 -0.105 -0.101 0.007 0.007 0.005 0.007 0.007 33 6.804 1.860 -0.042 1.756 1.751 1.755 -0.101 -0.108 -0.101 0.006 0.008 0.005 0.008 0.006 34 6.800 1.860 -0.042 1.761 1.733 1.761 -0.101 -0.104 -0.101 0.007 0.007 0.005 0.007 0.007 35 6.802 1.860 -0.042 1.755 1.747 1.758 -0.101 -0.108 -0.101 0.007 0.008 0.005 0.008 0.006 36 6.801 1.859 -0.042 1.748 1.754 1.757 -0.101 -0.107 -0.100 0.006 0.008 0.006 0.007 0.006 49 6.819 1.854 -0.042 1.765 1.757 1.763 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 50 6.823 1.854 -0.042 1.769 1.756 1.765 -0.105 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.846 1.855 -0.046 1.783 1.761 1.778 -0.111 -0.101 -0.110 0.007 0.009 0.006 0.009 0.007 52 6.822 1.854 -0.042 1.770 1.755 1.764 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.844 1.855 -0.046 1.782 1.762 1.776 -0.110 -0.102 -0.110 0.007 0.009 0.006 0.008 0.007 54 6.822 1.854 -0.042 1.769 1.756 1.764 -0.105 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.822 1.856 -0.043 1.763 1.759 1.767 -0.104 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 56 6.836 1.856 -0.045 1.771 1.768 1.771 -0.107 -0.107 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.822 1.856 -0.043 1.764 1.757 1.768 -0.104 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 58 6.838 1.856 -0.045 1.772 1.766 1.773 -0.108 -0.107 -0.108 0.007 0.008 0.006 0.008 0.007 59 6.827 1.855 -0.043 1.765 1.761 1.770 -0.105 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 60 6.847 1.856 -0.046 1.776 1.767 1.782 -0.110 -0.105 -0.110 0.007 0.009 0.006 0.009 0.007 73 6.831 1.855 -0.043 1.772 1.763 1.768 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.831 1.855 -0.043 1.771 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.831 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.831 1.855 -0.043 1.772 1.763 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 78 6.831 1.854 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.818 1.855 -0.041 1.767 1.747 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.041 1.766 1.748 1.769 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.818 1.855 -0.042 1.766 1.747 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.766 1.747 1.769 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.818 1.855 -0.042 1.767 1.748 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.041 1.766 1.748 1.769 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.165 0.369 0.222 1.970 1.979 1.970 1.980 1.958 0.009 0.008 0.009 0.007 0.008 0.230 0.234 0.211 14 11.172 0.347 0.242 1.956 1.972 1.965 1.972 1.960 0.010 0.009 0.011 0.009 0.010 0.236 0.235 0.238 15 11.165 0.369 0.222 1.970 1.980 1.970 1.981 1.958 0.009 0.008 0.009 0.007 0.008 0.230 0.234 0.211 16 11.172 0.347 0.242 1.956 1.972 1.965 1.972 1.960 0.010 0.009 0.011 0.009 0.010 0.236 0.235 0.238 17 11.190 0.369 0.256 1.980 1.973 1.969 1.982 1.967 0.007 0.009 0.008 0.006 0.005 0.226 0.232 0.201 18 11.143 0.325 0.242 1.954 1.976 1.967 1.977 1.965 0.009 0.008 0.010 0.008 0.009 0.216 0.234 0.242 19 11.152 0.338 0.240 1.952 1.973 1.963 1.973 1.963 0.010 0.009 0.011 0.009 0.010 0.237 0.234 0.231 20 11.208 0.364 0.262 1.973 1.977 1.972 1.972 1.977 0.005 0.007 0.009 0.007 0.005 0.211 0.234 0.233 21 11.151 0.337 0.240 1.951 1.973 1.962 1.973 1.964 0.010 0.009 0.011 0.009 0.010 0.237 0.234 0.231 22 11.208 0.365 0.263 1.973 1.977 1.971 1.972 1.977 0.005 0.007 0.009 0.008 0.005 0.208 0.234 0.233 23 11.123 0.310 0.251 1.953 1.973 1.958 1.973 1.956 0.011 0.010 0.011 0.009 0.011 0.232 0.233 0.230 24 11.196 0.375 0.225 1.972 1.975 1.971 1.976 1.955 0.008 0.008 0.010 0.008 0.009 0.234 0.233 0.239 37 11.201 0.393 0.207 1.977 1.979 1.975 1.978 1.973 0.006 0.005 0.008 0.006 0.006 0.231 0.223 0.235 38 11.179 0.354 0.226 1.974 1.979 1.972 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.225 0.231 39 11.172 0.326 0.245 1.977 1.979 1.970 1.978 1.974 0.005 0.005 0.006 0.005 0.005 0.233 0.231 0.234 40 11.189 0.367 0.221 1.975 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.235 0.226 0.231 41 11.172 0.325 0.244 1.977 1.979 1.970 1.978 1.974 0.005 0.005 0.006 0.005 0.005 0.233 0.230 0.234 42 11.188 0.366 0.222 1.974 1.979 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.235 0.226 0.231 43 11.192 0.373 0.218 1.975 1.979 1.973 1.978 1.976 0.006 0.005 0.007 0.006 0.006 0.231 0.224 0.236 44 11.170 0.321 0.247 1.974 1.978 1.972 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.229 0.236 45 11.182 0.356 0.226 1.975 1.979 1.973 1.978 1.976 0.005 0.005 0.007 0.006 0.006 0.228 0.225 0.237 46 11.170 0.322 0.246 1.975 1.978 1.970 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.232 0.230 0.234 47 11.193 0.374 0.217 1.975 1.979 1.973 1.978 1.976 0.006 0.005 0.007 0.006 0.006 0.231 0.224 0.236 48 11.169 0.319 0.248 1.974 1.978 1.971 1.978 1.974 0.005 0.005 0.006 0.005 0.005 0.233 0.230 0.235 61 11.166 0.325 0.240 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.228 0.231 62 11.171 0.321 0.244 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.005 0.231 0.232 0.232 63 11.166 0.324 0.240 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.231 64 11.155 0.310 0.248 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.228 0.226 0.231 65 11.167 0.325 0.240 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.231 66 11.155 0.310 0.248 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.228 0.226 0.231 67 11.171 0.332 0.237 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.231 0.228 68 11.178 0.340 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.232 0.231 69 11.175 0.340 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.231 0.229 70 11.172 0.339 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.229 0.230 71 11.174 0.339 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.231 0.228 72 11.172 0.339 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.229 0.230 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.170 0.320 0.245 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.231 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.231 91 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.372 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 94 11.183 0.371 0.213 1.978 1.978 1.974 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 96 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.077 0.623 0.028 0.239 0.217 0.221 0.097 0.063 0.096 0.110 0.073 0.079 0.100 0.131 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 299 MB siesta: ============================== Begin CG move = 18 ============================== outcoor: Atomic coordinates (fractional): 0.46618787 0.44116928 0.38648714 1 1 O 0.48336576 0.92064500 0.37681229 1 2 O 0.98373850 0.17504231 0.37553166 1 3 O 0.98774866 0.66965683 0.37963936 1 4 O 0.65186623 0.17485578 0.37565720 1 5 O 0.64789824 0.66969770 0.37959596 1 6 O 0.81795630 0.41722334 0.37516495 1 7 O 0.81772338 0.92513055 0.37481331 1 8 O 0.16987628 0.44187144 0.38681707 1 9 O 0.15199621 0.92053469 0.37694044 1 10 O 0.31763295 0.16769573 0.37649595 1 11 O 0.31769743 0.66974627 0.38038514 1 12 O 0.64627803 0.34062961 0.36784501 2 13 Zn 0.65387221 0.83746691 0.36492774 2 14 Zn 0.98973117 0.34089841 0.36804987 2 15 Zn 0.98174795 0.83742980 0.36494964 2 16 Zn 0.31771983 0.33276527 0.36465965 2 17 Zn 0.31777292 0.82652677 0.36775403 2 18 Zn 0.48575547 0.08683315 0.36455317 2 19 Zn 0.49510852 0.59905310 0.36153801 2 20 Zn 0.14972286 0.08681326 0.36456881 2 21 Zn 0.13995736 0.59957819 0.36136818 2 22 Zn 0.81749995 0.09162681 0.36461931 2 23 Zn 0.81740581 0.58937300 0.36532078 2 24 Zn 0.64711848 0.33198181 0.32430843 1 25 O 0.65021165 0.82823782 0.32255709 1 26 O 0.98832234 0.33209894 0.32443330 1 27 O 0.98510113 0.82810430 0.32259614 1 28 O 0.31777786 0.33090833 0.32298103 1 29 O 0.31771360 0.82648749 0.32464475 1 30 O 0.48400913 0.08013732 0.32181009 1 31 O 0.48661849 0.58009916 0.31782646 1 32 O 0.15173683 0.07994634 0.32191880 1 33 O 0.14907877 0.57998974 0.31773438 1 34 O 0.81738200 0.08103239 0.32190583 1 35 O 0.81737833 0.58097146 0.32250572 1 36 O 0.81777619 0.41087135 0.30966249 2 37 Zn 0.81768163 0.91250892 0.30932100 2 38 Zn 0.15060035 0.40951087 0.30689129 2 39 Zn 0.15365493 0.91132822 0.30922671 2 40 Zn 0.48461913 0.40963563 0.30705595 2 41 Zn 0.48188236 0.91132131 0.30929473 2 42 Zn 0.65053739 0.16436304 0.30810982 2 43 Zn 0.65545382 0.66385744 0.30676179 2 44 Zn 0.31768624 0.16309540 0.30767039 2 45 Zn 0.31781441 0.66806215 0.30580352 2 46 Zn 0.98485388 0.16462693 0.30819742 2 47 Zn 0.97978390 0.66384422 0.30666453 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31599779 0.51219268 0.40079372 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 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 -5.7096 D Electric field for dipole correction = 0.000000 0.000000 0.001578 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117979.3152 -117979.2862 -117979.3659 0.1086 -4.9790 Dipole moment in unit cell = 0.0000 0.0000 -32.6197 D Electric field for dipole correction = 0.000000 0.000000 0.009016 Ry/Bohr/e siesta: 2 -118087.9648 -117975.8698 -117975.9581 2.4183 -2.5375 Dipole moment in unit cell = 0.0000 0.0000 -6.0079 D Electric field for dipole correction = 0.000000 0.000000 0.001661 Ry/Bohr/e siesta: 3 -117979.2738 -117979.2739 -117979.3634 0.1025 -4.9618 Dipole moment in unit cell = 0.0000 0.0000 -6.2107 D Electric field for dipole correction = 0.000000 0.000000 0.001717 Ry/Bohr/e siesta: 4 -117979.2579 -117979.2637 -117979.3471 0.0960 -4.9494 Dipole moment in unit cell = 0.0000 0.0000 -6.4871 D Electric field for dipole correction = 0.000000 0.000000 0.001793 Ry/Bohr/e siesta: 5 -117979.2447 -117979.2480 -117979.3288 0.0841 -4.9341 Dipole moment in unit cell = 0.0000 0.0000 -6.5954 D Electric field for dipole correction = 0.000000 0.000000 0.001823 Ry/Bohr/e siesta: 6 -117979.2390 -117979.2399 -117979.3197 0.0710 -4.9414 Dipole moment in unit cell = 0.0000 0.0000 -6.6768 D Electric field for dipole correction = 0.000000 0.000000 0.001845 Ry/Bohr/e siesta: 7 -117979.2335 -117979.2306 -117979.3094 0.0503 -4.9638 Dipole moment in unit cell = 0.0000 0.0000 -6.7611 D Electric field for dipole correction = 0.000000 0.000000 0.001869 Ry/Bohr/e siesta: 8 -117979.2293 -117979.2164 -117979.2939 0.0200 -4.9986 Dipole moment in unit cell = 0.0000 0.0000 -6.8073 D Electric field for dipole correction = 0.000000 0.000000 0.001882 Ry/Bohr/e siesta: 9 -117979.2272 -117979.2114 -117979.2889 0.0139 -5.0001 Dipole moment in unit cell = 0.0000 0.0000 -6.8342 D Electric field for dipole correction = 0.000000 0.000000 0.001889 Ry/Bohr/e siesta: 10 -117979.2255 -117979.2081 -117979.2868 0.0118 -4.9987 Dipole moment in unit cell = 0.0000 0.0000 -6.8537 D Electric field for dipole correction = 0.000000 0.000000 0.001894 Ry/Bohr/e siesta: 11 -117979.2247 -117979.2047 -117979.2843 0.0096 -4.9995 Dipole moment in unit cell = 0.0000 0.0000 -6.8861 D Electric field for dipole correction = 0.000000 0.000000 0.001903 Ry/Bohr/e siesta: 12 -117979.2245 -117979.2020 -117979.2825 0.0104 -4.9890 Dipole moment in unit cell = 0.0000 0.0000 -6.9211 D Electric field for dipole correction = 0.000000 0.000000 0.001913 Ry/Bohr/e siesta: 13 -117979.2236 -117979.1995 -117979.2796 0.0101 -4.9820 Dipole moment in unit cell = 0.0000 0.0000 -6.8960 D Electric field for dipole correction = 0.000000 0.000000 0.001906 Ry/Bohr/e siesta: 14 -117979.2243 -117979.2004 -117979.2811 0.0073 -4.9772 Dipole moment in unit cell = 0.0000 0.0000 -6.8887 D Electric field for dipole correction = 0.000000 0.000000 0.001904 Ry/Bohr/e siesta: 15 -117979.2243 -117979.2008 -117979.2808 0.0050 -4.9778 Dipole moment in unit cell = 0.0000 0.0000 -6.8493 D Electric field for dipole correction = 0.000000 0.000000 0.001893 Ry/Bohr/e siesta: 16 -117979.2252 -117979.2030 -117979.2831 0.0021 -4.9797 Dipole moment in unit cell = 0.0000 0.0000 -6.8436 D Electric field for dipole correction = 0.000000 0.000000 0.001892 Ry/Bohr/e siesta: 17 -117979.2252 -117979.2035 -117979.2829 0.0014 -4.9809 Dipole moment in unit cell = 0.0000 0.0000 -6.8319 D Electric field for dipole correction = 0.000000 0.000000 0.001888 Ry/Bohr/e siesta: 18 -117979.2254 -117979.2051 -117979.2845 0.0016 -4.9821 Dipole moment in unit cell = 0.0000 0.0000 -6.8197 D Electric field for dipole correction = 0.000000 0.000000 0.001885 Ry/Bohr/e siesta: 19 -117979.2254 -117979.2070 -117979.2863 0.0026 -4.9827 Dipole moment in unit cell = 0.0000 0.0000 -6.8151 D Electric field for dipole correction = 0.000000 0.000000 0.001884 Ry/Bohr/e siesta: 20 -117979.2253 -117979.2090 -117979.2883 0.0011 -4.9841 Dipole moment in unit cell = 0.0000 0.0000 -6.8164 D Electric field for dipole correction = 0.000000 0.000000 0.001884 Ry/Bohr/e siesta: 21 -117979.2252 -117979.2093 -117979.2888 0.0006 -4.9840 Dipole moment in unit cell = 0.0000 0.0000 -6.8135 D Electric field for dipole correction = 0.000000 0.000000 0.001883 Ry/Bohr/e siesta: 22 -117979.2253 -117979.2121 -117979.2916 0.0004 -4.9846 Dipole moment in unit cell = 0.0000 0.0000 -6.8134 D Electric field for dipole correction = 0.000000 0.000000 0.001883 Ry/Bohr/e siesta: E_KS(eV) = -117979.2124 siesta: Atomic forces (eV/Ang): 1 -0.713692 0.123593 -0.163400 2 0.113126 -0.292067 -0.503768 3 0.535453 -0.385653 0.010692 4 -0.598055 0.343273 -0.586928 5 -0.575946 -0.347779 0.002032 6 0.560087 0.364611 -0.586795 7 -0.027613 0.976146 0.106968 8 0.011019 -0.126509 -0.167036 9 0.202119 -0.147716 -0.382899 10 -0.095471 -0.270709 -0.508294 11 0.010743 0.532536 -0.255859 12 -0.030256 -3.957398 1.383313 13 0.174023 -0.106769 -0.009820 14 -0.517778 -0.182452 0.844111 15 -0.136970 -0.095925 -0.097261 16 0.503670 -0.170053 0.850823 17 0.037784 -0.896836 0.043713 18 -0.022667 2.840277 -0.114131 19 -0.088141 -0.086691 0.528728 20 0.159830 -0.240880 -0.725888 21 0.078753 -0.122147 0.551509 22 -0.112226 -0.223969 -0.710565 23 0.047806 -0.069960 0.320749 24 0.053246 -0.067405 0.824350 25 -0.104320 -0.006862 -0.116004 26 -0.005065 -0.039950 -0.125948 27 0.126201 0.010174 -0.144955 28 0.029134 -0.023081 -0.140547 29 -0.037428 0.194715 0.230900 30 -0.005834 -0.170361 -0.136967 31 0.005138 0.068194 -0.105423 32 -0.451586 0.106578 1.486935 33 -0.050315 0.082730 -0.154255 34 0.402164 0.115276 1.514751 35 0.043750 0.138020 -0.163002 36 0.051314 -0.028785 -0.065365 37 -0.006097 0.184140 0.351315 38 0.011320 0.080845 0.111467 39 -0.056406 0.068553 1.169273 40 -0.214490 0.174691 0.297339 41 0.084249 0.093665 1.016324 42 0.183932 0.190206 0.245958 43 0.038697 0.026015 0.314897 44 0.119796 0.013780 0.545412 45 0.004478 -0.142497 0.304561 46 -0.000582 0.120885 0.922776 47 -0.033157 -0.019322 0.405838 48 -0.149581 0.001130 0.727455 49 0.006642 -0.045802 0.408615 50 0.002645 -0.048329 0.155161 51 0.055746 -0.061902 -0.922306 52 0.077108 -0.070777 0.213847 53 -0.060547 -0.068432 -0.833850 54 -0.079198 -0.078094 0.224217 55 -0.026522 0.107265 0.294526 56 0.045769 0.033437 -0.313596 57 0.025983 0.105644 0.228040 58 -0.043141 0.025056 -0.480744 59 -0.006386 0.130454 0.174348 60 -0.004077 0.096085 -0.873082 61 -0.016351 -0.033770 0.030024 62 -0.020318 -0.029406 -0.098459 63 0.044571 -0.027609 -0.001301 64 0.066055 0.045993 -0.042833 65 -0.019634 -0.029604 -0.000699 66 -0.038737 0.048756 -0.042635 67 0.009138 -0.098554 -0.318890 68 0.004669 0.093483 -0.262296 69 -0.100656 -0.082425 -0.228866 70 -0.033086 0.060985 -0.135713 71 0.094659 -0.078183 -0.224092 72 0.031388 0.056371 -0.134387 73 0.002695 0.012619 -0.007623 74 0.001349 0.000459 0.012879 75 -0.004892 0.011340 0.010356 76 -0.006952 -0.002871 0.053131 77 0.006673 0.010463 0.008354 78 0.010489 -0.005259 0.049399 79 -0.001367 0.016039 0.074015 80 -0.000910 -0.016006 0.041791 81 0.012432 0.014376 0.050795 82 0.009199 -0.010867 0.035792 83 -0.008324 0.014314 0.053290 84 -0.006721 -0.011691 0.038777 85 -0.005493 0.026779 0.067664 86 -0.010862 0.049547 0.058487 87 -0.001137 0.027905 0.066898 88 -0.001872 0.052722 0.051553 89 0.004495 0.025773 0.076073 90 0.009759 0.049389 0.067527 91 -0.006467 -0.023047 -0.137294 92 -0.003475 -0.019609 -0.126567 93 -0.000647 -0.016279 -0.127003 94 -0.000335 -0.017802 -0.119957 95 0.006175 -0.024373 -0.143394 96 0.003278 -0.014354 -0.122233 97 0.000003 0.026084 0.167113 98 0.000619 0.017181 0.170889 99 0.001407 0.025727 0.164632 100 0.002849 0.018390 0.167841 101 -0.000859 0.024432 0.163870 102 -0.001852 0.017643 0.167529 103 0.002355 -0.018527 0.025324 104 0.002441 -0.020299 0.020719 105 -0.002978 -0.017266 0.027320 106 -0.002020 -0.019017 0.019576 107 0.000987 -0.016032 0.029082 108 0.000822 -0.018221 0.023716 109 0.001410 -0.171025 -0.172291 110 0.001785 -0.165802 -0.176419 111 -0.001257 -0.169916 -0.172738 112 -0.001517 -0.165028 -0.176343 113 -0.001230 -0.169332 -0.172526 114 -0.001199 -0.166968 -0.174310 115 -0.002115 0.065994 -0.206189 116 -0.002118 0.072354 -0.204563 117 0.001095 0.065621 -0.204714 118 0.000029 0.070465 -0.205171 119 0.000722 0.063465 -0.208302 120 0.000219 0.072451 -0.205029 121 -0.000584 0.067841 -0.341247 122 -0.000683 0.065217 -0.338433 123 0.000095 0.068587 -0.336134 124 0.000347 0.066283 -0.335354 125 0.000378 0.067282 -0.349067 126 0.000529 0.063906 -0.349712 127 -0.000066 -0.029862 -0.205177 128 -0.000071 -0.030532 -0.207543 129 0.000042 -0.030791 -0.210145 130 -0.000031 -0.031028 -0.209716 131 0.000037 -0.028717 -0.196869 132 0.000031 -0.028898 -0.195934 133 0.506191 1.183374 -2.090675 ---------------------------------------- Tot 0.082778 -0.346497 -0.502174 ---------------------------------------- Max 3.957398 Res 0.382221 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 3.957398 constrained Stress-tensor-Voigt (kbar): -17.06 -16.85 -10.12 -0.08 0.06 -0.09 (Free)E + p*V (eV/cell) -117930.7300 Target enthalpy (eV/cell) -117979.2919 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.707 1.821 -0.014 1.730 1.672 1.728 -0.088 -0.076 -0.093 0.007 0.004 0.004 0.007 0.007 2 6.699 1.856 -0.023 1.656 1.859 1.602 -0.074 -0.131 -0.072 0.006 0.006 0.004 0.006 0.006 3 6.733 1.850 -0.026 1.633 1.890 1.644 -0.072 -0.136 -0.078 0.006 0.006 0.004 0.006 0.007 4 6.720 1.873 -0.031 1.630 1.840 1.655 -0.076 -0.129 -0.071 0.006 0.007 0.005 0.007 0.005 5 6.733 1.851 -0.026 1.632 1.890 1.644 -0.072 -0.136 -0.078 0.006 0.006 0.004 0.006 0.007 6 6.721 1.872 -0.031 1.629 1.841 1.655 -0.076 -0.129 -0.071 0.006 0.007 0.005 0.007 0.005 7 6.748 1.844 -0.026 1.634 1.922 1.638 -0.081 -0.140 -0.071 0.007 0.005 0.003 0.006 0.005 8 6.724 1.852 -0.026 1.639 1.874 1.636 -0.075 -0.132 -0.073 0.006 0.006 0.004 0.006 0.006 9 6.723 1.821 -0.016 1.735 1.672 1.746 -0.089 -0.077 -0.099 0.007 0.004 0.004 0.007 0.007 10 6.698 1.856 -0.023 1.656 1.858 1.601 -0.074 -0.131 -0.072 0.006 0.006 0.004 0.006 0.006 11 6.733 1.857 -0.028 1.651 1.884 1.625 -0.072 -0.134 -0.077 0.006 0.006 0.004 0.006 0.006 12 6.726 1.821 -0.019 1.670 1.709 1.774 -0.075 -0.084 -0.099 0.008 0.007 0.004 0.004 0.006 25 6.783 1.859 -0.039 1.758 1.727 1.744 -0.101 -0.101 -0.097 0.006 0.007 0.006 0.007 0.006 26 6.804 1.859 -0.042 1.762 1.753 1.751 -0.103 -0.107 -0.101 0.006 0.008 0.006 0.008 0.007 27 6.781 1.859 -0.038 1.757 1.726 1.743 -0.101 -0.101 -0.097 0.006 0.007 0.006 0.007 0.006 28 6.803 1.859 -0.042 1.761 1.752 1.751 -0.103 -0.107 -0.101 0.006 0.008 0.006 0.008 0.006 29 6.801 1.858 -0.042 1.779 1.715 1.764 -0.105 -0.098 -0.102 0.006 0.007 0.006 0.007 0.006 30 6.794 1.858 -0.040 1.757 1.737 1.754 -0.101 -0.105 -0.101 0.006 0.007 0.006 0.008 0.006 31 6.804 1.860 -0.042 1.756 1.753 1.754 -0.101 -0.108 -0.101 0.006 0.008 0.005 0.008 0.006 32 6.801 1.860 -0.042 1.760 1.736 1.760 -0.101 -0.105 -0.101 0.007 0.007 0.005 0.007 0.007 33 6.804 1.860 -0.042 1.756 1.752 1.755 -0.101 -0.108 -0.101 0.006 0.008 0.005 0.008 0.006 34 6.801 1.860 -0.042 1.761 1.734 1.761 -0.101 -0.104 -0.101 0.007 0.007 0.005 0.007 0.007 35 6.803 1.860 -0.042 1.755 1.748 1.758 -0.101 -0.108 -0.101 0.007 0.008 0.005 0.008 0.006 36 6.802 1.859 -0.042 1.748 1.754 1.757 -0.101 -0.107 -0.100 0.006 0.008 0.006 0.007 0.006 49 6.819 1.854 -0.042 1.765 1.757 1.763 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 50 6.823 1.854 -0.042 1.769 1.756 1.765 -0.105 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.845 1.855 -0.046 1.783 1.761 1.777 -0.111 -0.102 -0.110 0.007 0.009 0.006 0.008 0.007 52 6.823 1.854 -0.042 1.770 1.755 1.765 -0.105 -0.104 -0.105 0.007 0.008 0.006 0.008 0.006 53 6.844 1.855 -0.046 1.782 1.762 1.776 -0.110 -0.102 -0.110 0.007 0.009 0.006 0.008 0.007 54 6.822 1.854 -0.042 1.770 1.756 1.764 -0.105 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.822 1.856 -0.043 1.763 1.759 1.767 -0.104 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 56 6.836 1.856 -0.045 1.771 1.768 1.771 -0.107 -0.107 -0.107 0.007 0.008 0.006 0.008 0.007 57 6.822 1.856 -0.043 1.764 1.757 1.768 -0.104 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 58 6.837 1.856 -0.045 1.772 1.766 1.773 -0.108 -0.107 -0.108 0.007 0.008 0.006 0.008 0.007 59 6.827 1.855 -0.043 1.765 1.761 1.770 -0.105 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 60 6.847 1.856 -0.046 1.776 1.767 1.782 -0.110 -0.105 -0.110 0.007 0.009 0.006 0.009 0.007 73 6.831 1.855 -0.043 1.772 1.763 1.768 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.831 1.855 -0.043 1.771 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.831 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.831 1.855 -0.043 1.772 1.763 1.768 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 78 6.831 1.854 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.818 1.855 -0.041 1.767 1.747 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.818 1.855 -0.041 1.766 1.748 1.769 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.818 1.855 -0.042 1.766 1.747 1.770 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.766 1.747 1.769 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.818 1.855 -0.042 1.767 1.748 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.818 1.855 -0.041 1.766 1.747 1.769 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.164 0.368 0.223 1.970 1.979 1.970 1.980 1.958 0.009 0.008 0.010 0.007 0.008 0.230 0.234 0.211 14 11.170 0.345 0.242 1.956 1.972 1.965 1.972 1.960 0.010 0.009 0.011 0.009 0.010 0.236 0.235 0.238 15 11.164 0.368 0.223 1.970 1.979 1.970 1.980 1.958 0.009 0.008 0.009 0.007 0.008 0.231 0.234 0.211 16 11.171 0.345 0.242 1.956 1.972 1.965 1.972 1.960 0.010 0.009 0.011 0.009 0.010 0.236 0.235 0.238 17 11.191 0.371 0.254 1.980 1.973 1.969 1.982 1.968 0.007 0.009 0.008 0.006 0.005 0.227 0.232 0.202 18 11.142 0.325 0.242 1.955 1.976 1.967 1.977 1.964 0.009 0.008 0.010 0.008 0.009 0.215 0.235 0.242 19 11.151 0.336 0.240 1.951 1.973 1.963 1.973 1.963 0.010 0.009 0.011 0.009 0.010 0.237 0.234 0.231 20 11.207 0.362 0.263 1.973 1.977 1.971 1.972 1.977 0.005 0.007 0.009 0.007 0.006 0.212 0.234 0.232 21 11.150 0.335 0.241 1.951 1.973 1.962 1.973 1.963 0.010 0.009 0.011 0.009 0.010 0.237 0.234 0.231 22 11.207 0.362 0.264 1.973 1.977 1.971 1.972 1.977 0.005 0.007 0.009 0.007 0.005 0.210 0.234 0.232 23 11.123 0.309 0.252 1.953 1.973 1.958 1.973 1.956 0.011 0.010 0.011 0.009 0.011 0.232 0.233 0.230 24 11.194 0.373 0.226 1.971 1.975 1.971 1.976 1.955 0.008 0.008 0.010 0.008 0.009 0.233 0.233 0.239 37 11.199 0.391 0.208 1.977 1.979 1.974 1.978 1.973 0.006 0.005 0.008 0.006 0.006 0.231 0.223 0.235 38 11.178 0.353 0.227 1.974 1.979 1.972 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.225 0.231 39 11.172 0.324 0.245 1.977 1.979 1.970 1.978 1.974 0.005 0.005 0.006 0.005 0.005 0.233 0.231 0.234 40 11.187 0.365 0.222 1.974 1.979 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.235 0.226 0.231 41 11.171 0.324 0.245 1.977 1.979 1.970 1.978 1.974 0.005 0.005 0.006 0.005 0.005 0.233 0.230 0.234 42 11.187 0.364 0.222 1.974 1.979 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.235 0.226 0.231 43 11.191 0.371 0.218 1.975 1.979 1.973 1.978 1.976 0.006 0.005 0.007 0.006 0.006 0.231 0.224 0.236 44 11.169 0.320 0.247 1.974 1.978 1.972 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.229 0.236 45 11.181 0.354 0.227 1.975 1.979 1.973 1.978 1.976 0.005 0.005 0.007 0.006 0.006 0.228 0.225 0.237 46 11.169 0.321 0.247 1.975 1.978 1.970 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.232 0.230 0.234 47 11.192 0.373 0.218 1.975 1.979 1.973 1.978 1.976 0.006 0.005 0.007 0.006 0.006 0.231 0.224 0.236 48 11.169 0.319 0.248 1.974 1.978 1.971 1.978 1.974 0.006 0.005 0.006 0.005 0.005 0.233 0.230 0.235 61 11.166 0.325 0.240 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.228 0.231 62 11.170 0.321 0.244 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.005 0.231 0.232 0.232 63 11.166 0.324 0.240 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.231 64 11.155 0.310 0.248 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.228 0.226 0.231 65 11.167 0.324 0.240 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.231 66 11.155 0.310 0.248 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.228 0.226 0.231 67 11.171 0.332 0.237 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.231 0.228 68 11.178 0.339 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.232 0.231 69 11.175 0.339 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.231 0.229 70 11.172 0.339 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.229 0.230 71 11.174 0.339 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.231 0.229 72 11.172 0.339 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.229 0.230 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.170 0.320 0.245 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.231 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.231 91 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.372 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 94 11.183 0.371 0.213 1.978 1.978 1.974 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 96 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.109 0.675 0.025 0.237 0.217 0.225 0.096 0.059 0.099 0.107 0.071 0.079 0.093 0.125 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 5. Mean atomic displacement = 0.0249 * Maximum dynamic memory allocated = 302 MB siesta: ============================== Begin CG move = 19 ============================== outcoor: Atomic coordinates (fractional): 0.46487247 0.44117334 0.38629518 1 1 O 0.48365267 0.92012549 0.37655892 1 2 O 0.98486932 0.17429207 0.37550979 1 3 O 0.98641278 0.67032153 0.37933510 1 4 O 0.65064727 0.17417672 0.37563128 1 5 O 0.64915042 0.67040096 0.37929291 1 6 O 0.81789507 0.41904895 0.37518516 1 7 O 0.81774613 0.92486179 0.37471908 1 8 O 0.17010267 0.44137377 0.38652878 1 9 O 0.15174737 0.92005492 0.37668461 1 10 O 0.31765674 0.16865940 0.37635418 1 11 O 0.31763406 0.66255140 0.38093623 1 12 O 0.64666518 0.34041133 0.36780207 2 13 Zn 0.65276672 0.83714038 0.36527530 2 14 Zn 0.98941596 0.34069724 0.36796820 2 15 Zn 0.98282183 0.83712674 0.36530010 2 16 Zn 0.31779813 0.33115460 0.36466516 2 17 Zn 0.31772410 0.83183211 0.36766368 2 18 Zn 0.48556291 0.08668557 0.36477003 2 19 Zn 0.49542432 0.59849135 0.36122645 2 20 Zn 0.14989561 0.08660080 0.36479548 2 21 Zn 0.13974382 0.59904075 0.36106478 2 22 Zn 0.81760182 0.09146031 0.36474748 2 23 Zn 0.81752059 0.58923227 0.36565546 2 24 Zn 0.64693121 0.33194556 0.32422904 1 25 O 0.65020509 0.82816507 0.32248977 1 26 O 0.98855573 0.33209450 0.32434098 1 27 O 0.98515964 0.82806617 0.32252274 1 28 O 0.31769821 0.33125003 0.32305936 1 29 O 0.31770084 0.82617701 0.32455657 1 30 O 0.48402066 0.08026907 0.32175471 1 31 O 0.48563019 0.58030577 0.31847512 1 32 O 0.15162800 0.08010575 0.32184214 1 33 O 0.14996126 0.58021225 0.31839534 1 34 O 0.81747607 0.08128246 0.32182577 1 35 O 0.81748821 0.58091590 0.32246095 1 36 O 0.81776197 0.41122597 0.30980466 2 37 Zn 0.81770535 0.91265769 0.30936552 2 38 Zn 0.15048824 0.40966210 0.30740534 2 39 Zn 0.15317518 0.91166137 0.30935018 2 40 Zn 0.48479213 0.40983249 0.30750403 2 41 Zn 0.48229659 0.91168287 0.30939593 2 42 Zn 0.65062436 0.16439610 0.30823810 2 43 Zn 0.65567283 0.66388431 0.30699774 2 44 Zn 0.31769617 0.16283413 0.30779801 2 45 Zn 0.31781309 0.66823797 0.30620582 2 46 Zn 0.98477906 0.16457286 0.30836517 2 47 Zn 0.97950378 0.66384739 0.30697976 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31707136 0.51501889 0.39999425 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 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 -7.7942 D Electric field for dipole correction = 0.000000 0.000000 0.002154 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117980.1853 -117980.1328 -117980.2123 0.0877 -4.9447 Dipole moment in unit cell = 0.0000 0.0000 -0.3492 D Electric field for dipole correction = 0.000000 0.000000 0.000097 Ry/Bohr/e siesta: 2 -117988.6000 -117979.0741 -117979.1439 0.9441 -4.4812 Dipole moment in unit cell = 0.0000 0.0000 -7.2934 D Electric field for dipole correction = 0.000000 0.000000 0.002016 Ry/Bohr/e siesta: 3 -117980.1254 -117980.1278 -117980.2171 0.1351 -4.9715 Dipole moment in unit cell = 0.0000 0.0000 -7.2807 D Electric field for dipole correction = 0.000000 0.000000 0.002012 Ry/Bohr/e siesta: 4 -117980.1185 -117980.1280 -117980.2133 0.0979 -4.9758 Dipole moment in unit cell = 0.0000 0.0000 -7.1626 D Electric field for dipole correction = 0.000000 0.000000 0.001980 Ry/Bohr/e siesta: 5 -117980.1069 -117980.1262 -117980.2103 0.0667 -4.9871 Dipole moment in unit cell = 0.0000 0.0000 -7.0190 D Electric field for dipole correction = 0.000000 0.000000 0.001940 Ry/Bohr/e siesta: 6 -117980.0940 -117980.1229 -117980.2064 0.0597 -5.0008 Dipole moment in unit cell = 0.0000 0.0000 -6.5645 D Electric field for dipole correction = 0.000000 0.000000 0.001814 Ry/Bohr/e siesta: 7 -117980.0802 -117980.1047 -117980.1870 0.0474 -5.0300 Dipole moment in unit cell = 0.0000 0.0000 -6.5361 D Electric field for dipole correction = 0.000000 0.000000 0.001807 Ry/Bohr/e siesta: 8 -117980.0787 -117980.0984 -117980.1855 0.0635 -5.0291 Dipole moment in unit cell = 0.0000 0.0000 -6.5472 D Electric field for dipole correction = 0.000000 0.000000 0.001810 Ry/Bohr/e siesta: 9 -117980.0778 -117980.0955 -117980.1825 0.0419 -5.0251 Dipole moment in unit cell = 0.0000 0.0000 -6.6065 D Electric field for dipole correction = 0.000000 0.000000 0.001826 Ry/Bohr/e siesta: 10 -117980.0811 -117980.0668 -117980.1533 0.0282 -5.0033 Dipole moment in unit cell = 0.0000 0.0000 -6.6992 D Electric field for dipole correction = 0.000000 0.000000 0.001852 Ry/Bohr/e siesta: 11 -117980.0809 -117980.0536 -117980.1356 0.0347 -4.9906 Dipole moment in unit cell = 0.0000 0.0000 -6.7203 D Electric field for dipole correction = 0.000000 0.000000 0.001858 Ry/Bohr/e siesta: 12 -117980.0817 -117980.0441 -117980.1233 0.0358 -4.9891 Dipole moment in unit cell = 0.0000 0.0000 -6.7291 D Electric field for dipole correction = 0.000000 0.000000 0.001860 Ry/Bohr/e siesta: 13 -117980.0796 -117980.0429 -117980.1207 0.0305 -4.9901 Dipole moment in unit cell = 0.0000 0.0000 -6.7890 D Electric field for dipole correction = 0.000000 0.000000 0.001877 Ry/Bohr/e siesta: 14 -117980.0768 -117980.0420 -117980.1200 0.0138 -4.9918 Dipole moment in unit cell = 0.0000 0.0000 -6.8272 D Electric field for dipole correction = 0.000000 0.000000 0.001887 Ry/Bohr/e siesta: 15 -117980.0729 -117980.0431 -117980.1209 0.0109 -4.9941 Dipole moment in unit cell = 0.0000 0.0000 -6.9373 D Electric field for dipole correction = 0.000000 0.000000 0.001917 Ry/Bohr/e siesta: 16 -117980.0707 -117980.0442 -117980.1235 0.0087 -4.9945 Dipole moment in unit cell = 0.0000 0.0000 -6.9276 D Electric field for dipole correction = 0.000000 0.000000 0.001915 Ry/Bohr/e siesta: 17 -117980.0702 -117980.0461 -117980.1255 0.0091 -5.0002 Dipole moment in unit cell = 0.0000 0.0000 -6.9067 D Electric field for dipole correction = 0.000000 0.000000 0.001909 Ry/Bohr/e siesta: 18 -117980.0701 -117980.0472 -117980.1268 0.0097 -5.0034 Dipole moment in unit cell = 0.0000 0.0000 -6.8854 D Electric field for dipole correction = 0.000000 0.000000 0.001903 Ry/Bohr/e siesta: 19 -117980.0702 -117980.0486 -117980.1285 0.0035 -5.0061 Dipole moment in unit cell = 0.0000 0.0000 -6.8674 D Electric field for dipole correction = 0.000000 0.000000 0.001898 Ry/Bohr/e siesta: 20 -117980.0707 -117980.0495 -117980.1292 0.0053 -5.0075 Dipole moment in unit cell = 0.0000 0.0000 -6.8398 D Electric field for dipole correction = 0.000000 0.000000 0.001891 Ry/Bohr/e siesta: 21 -117980.0706 -117980.0520 -117980.1312 0.0029 -5.0106 Dipole moment in unit cell = 0.0000 0.0000 -6.8339 D Electric field for dipole correction = 0.000000 0.000000 0.001889 Ry/Bohr/e siesta: 22 -117980.0704 -117980.0533 -117980.1328 0.0026 -5.0116 Dipole moment in unit cell = 0.0000 0.0000 -6.8421 D Electric field for dipole correction = 0.000000 0.000000 0.001891 Ry/Bohr/e siesta: 23 -117980.0701 -117980.0601 -117980.1398 0.0042 -5.0079 Dipole moment in unit cell = 0.0000 0.0000 -6.8401 D Electric field for dipole correction = 0.000000 0.000000 0.001891 Ry/Bohr/e siesta: 24 -117980.0703 -117980.0609 -117980.1407 0.0017 -5.0071 Dipole moment in unit cell = 0.0000 0.0000 -6.8446 D Electric field for dipole correction = 0.000000 0.000000 0.001892 Ry/Bohr/e siesta: 25 -117980.0704 -117980.0619 -117980.1415 0.0016 -5.0059 Dipole moment in unit cell = 0.0000 0.0000 -6.8456 D Electric field for dipole correction = 0.000000 0.000000 0.001892 Ry/Bohr/e siesta: 26 -117980.0704 -117980.0623 -117980.1417 0.0015 -5.0058 Dipole moment in unit cell = 0.0000 0.0000 -6.8470 D Electric field for dipole correction = 0.000000 0.000000 0.001893 Ry/Bohr/e siesta: 27 -117980.0704 -117980.0645 -117980.1440 0.0024 -5.0039 Dipole moment in unit cell = 0.0000 0.0000 -6.8359 D Electric field for dipole correction = 0.000000 0.000000 0.001889 Ry/Bohr/e siesta: 28 -117980.0705 -117980.0658 -117980.1453 0.0008 -5.0045 Dipole moment in unit cell = 0.0000 0.0000 -6.8291 D Electric field for dipole correction = 0.000000 0.000000 0.001888 Ry/Bohr/e siesta: 29 -117980.0704 -117980.0667 -117980.1462 0.0005 -5.0052 Dipole moment in unit cell = 0.0000 0.0000 -6.8294 D Electric field for dipole correction = 0.000000 0.000000 0.001888 Ry/Bohr/e siesta: 30 -117980.0705 -117980.0669 -117980.1464 0.0005 -5.0050 Dipole moment in unit cell = 0.0000 0.0000 -6.8358 D Electric field for dipole correction = 0.000000 0.000000 0.001889 Ry/Bohr/e siesta: E_KS(eV) = -117980.0680 siesta: Atomic forces (eV/Ang): 1 -0.334073 -0.056343 -0.243900 2 0.148652 -0.150512 -0.356441 3 0.328144 -0.259877 0.008438 4 -0.339859 0.203515 -0.569983 5 -0.353366 -0.240155 0.000706 6 0.306342 0.203870 -0.563638 7 -0.016639 0.644409 0.095305 8 0.003327 -0.170230 -0.187333 9 0.234202 -0.126819 -0.338456 10 -0.136923 -0.141453 -0.364916 11 0.008522 0.113403 -0.137260 12 -0.009857 -1.757402 0.755943 13 0.209788 -0.109844 0.061377 14 -0.285423 -0.070905 0.623117 15 -0.157180 -0.086064 0.004843 16 0.262349 -0.070197 0.622364 17 -0.006847 -0.546048 0.109707 18 -0.009365 0.718996 0.228056 19 -0.132486 -0.058434 0.486524 20 0.277684 -0.160327 -0.427150 21 0.132329 -0.068631 0.497909 22 -0.225418 -0.208151 -0.382546 23 0.020513 -0.045897 0.337989 24 0.037951 0.040939 0.574261 25 -0.013366 -0.014779 -0.017817 26 0.003516 -0.009500 -0.019834 27 0.018709 -0.007470 -0.044667 28 0.010321 0.007161 -0.022484 29 -0.011311 0.104568 0.179984 30 -0.003670 -0.051075 -0.036575 31 0.006171 0.064785 -0.013489 32 -0.281358 0.091325 1.229171 33 -0.030717 0.072263 -0.044766 34 0.255412 0.099432 1.238115 35 0.024723 0.106398 -0.062394 36 0.020261 -0.051721 0.033975 37 -0.001277 0.117088 0.228614 38 0.005491 0.029785 0.091616 39 0.015275 0.132306 0.613745 40 -0.171618 0.110214 0.178466 41 -0.002138 0.144055 0.523566 42 0.155612 0.117431 0.145977 43 0.017594 0.012577 0.257700 44 0.017625 -0.012505 0.387551 45 -0.000012 -0.036766 0.208205 46 -0.011990 0.081554 0.674690 47 -0.014565 -0.000058 0.339360 48 -0.038993 -0.024949 0.486364 49 0.003278 -0.045469 0.445949 50 0.000621 -0.047555 0.166022 51 0.048624 -0.053838 -0.594242 52 0.076676 -0.070438 0.242100 53 -0.050687 -0.057240 -0.551526 54 -0.076489 -0.077732 0.247563 55 -0.023652 0.099702 0.325218 56 0.032663 0.019365 -0.184070 57 0.020719 0.096767 0.266391 58 -0.033626 0.010519 -0.311610 59 -0.003928 0.119555 0.207175 60 -0.001056 0.079865 -0.610112 61 -0.012603 -0.021656 0.046524 62 -0.014093 -0.032367 -0.075100 63 0.040960 -0.020025 0.017312 64 0.053821 0.034963 -0.027894 65 -0.019747 -0.022174 0.021003 66 -0.032844 0.035611 -0.021530 67 0.003252 -0.085341 -0.268894 68 0.001865 0.084744 -0.234460 69 -0.082652 -0.075474 -0.192432 70 -0.025327 0.053239 -0.115805 71 0.082719 -0.070684 -0.193601 72 0.026286 0.053841 -0.117704 73 0.001895 0.009993 -0.017185 74 0.000223 0.003397 0.003838 75 -0.003705 0.009408 -0.000700 76 -0.005229 0.000761 0.039292 77 0.006289 0.008588 -0.004120 78 0.009883 -0.001364 0.032972 79 -0.000411 0.014379 0.057693 80 -0.000265 -0.015259 0.032539 81 0.010275 0.013400 0.036196 82 0.007385 -0.010565 0.028401 83 -0.007102 0.013187 0.040676 84 -0.005607 -0.012072 0.033358 85 -0.004291 0.028847 0.075626 86 -0.008601 0.046679 0.065735 87 -0.001696 0.030648 0.075375 88 -0.002761 0.049924 0.060134 89 0.003855 0.027418 0.083028 90 0.008393 0.046309 0.073203 91 -0.005730 -0.023400 -0.126676 92 -0.002822 -0.017808 -0.120365 93 0.000057 -0.018457 -0.119388 94 0.000355 -0.016548 -0.115525 95 0.004743 -0.025266 -0.133829 96 0.001928 -0.012738 -0.116658 97 0.000126 0.025258 0.163066 98 0.000867 0.017794 0.167090 99 0.001127 0.024941 0.160936 100 0.002385 0.018925 0.164563 101 -0.000711 0.023748 0.160481 102 -0.001532 0.018302 0.164624 103 0.002216 -0.017815 0.021887 104 0.002255 -0.020321 0.018730 105 -0.002667 -0.016611 0.023392 106 -0.001746 -0.018987 0.017355 107 0.000868 -0.015453 0.024814 108 0.000696 -0.018214 0.021207 109 0.001177 -0.170881 -0.170803 110 0.001477 -0.166746 -0.174748 111 -0.001141 -0.169837 -0.171156 112 -0.001353 -0.166061 -0.174492 113 -0.001107 -0.169102 -0.171204 114 -0.001049 -0.167737 -0.172962 115 -0.001841 0.066582 -0.204706 116 -0.001935 0.072203 -0.203717 117 0.000959 0.066231 -0.203393 118 -0.000038 0.070360 -0.204492 119 0.000587 0.064021 -0.206630 120 0.000102 0.072196 -0.203981 121 -0.000493 0.067697 -0.342286 122 -0.000602 0.065335 -0.339399 123 0.000047 0.068482 -0.337143 124 0.000289 0.066407 -0.336301 125 0.000340 0.067133 -0.350149 126 0.000497 0.064014 -0.350705 127 -0.000060 -0.029770 -0.204543 128 -0.000059 -0.030443 -0.206876 129 0.000039 -0.030677 -0.209503 130 -0.000037 -0.030924 -0.209048 131 0.000034 -0.028635 -0.196238 132 0.000025 -0.028818 -0.195269 133 0.111437 0.705661 -1.932756 ---------------------------------------- Tot 0.065078 -0.814142 -0.504468 ---------------------------------------- Max 1.932756 Res 0.240782 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.932756 constrained Stress-tensor-Voigt (kbar): -17.56 -17.14 -9.51 -0.01 -0.00 -0.01 (Free)E + p*V (eV/cell) -117931.3891 Target enthalpy (eV/cell) -117980.1475 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.719 1.819 -0.015 1.735 1.679 1.738 -0.090 -0.078 -0.097 0.007 0.004 0.004 0.007 0.007 2 6.718 1.853 -0.025 1.658 1.875 1.610 -0.076 -0.134 -0.072 0.006 0.006 0.004 0.006 0.006 3 6.736 1.850 -0.026 1.636 1.891 1.645 -0.072 -0.136 -0.078 0.006 0.006 0.004 0.006 0.007 4 6.724 1.871 -0.032 1.628 1.846 1.659 -0.076 -0.130 -0.072 0.006 0.007 0.005 0.006 0.005 5 6.736 1.850 -0.027 1.635 1.892 1.644 -0.072 -0.136 -0.078 0.006 0.006 0.004 0.006 0.007 6 6.725 1.871 -0.032 1.628 1.848 1.659 -0.076 -0.130 -0.072 0.006 0.007 0.005 0.006 0.005 7 6.751 1.844 -0.026 1.636 1.921 1.642 -0.080 -0.140 -0.073 0.007 0.005 0.003 0.006 0.005 8 6.724 1.851 -0.025 1.635 1.875 1.639 -0.074 -0.133 -0.074 0.006 0.006 0.004 0.006 0.006 9 6.721 1.818 -0.015 1.736 1.678 1.741 -0.090 -0.078 -0.098 0.007 0.004 0.004 0.007 0.007 10 6.717 1.854 -0.025 1.658 1.874 1.610 -0.076 -0.134 -0.072 0.006 0.006 0.004 0.006 0.006 11 6.740 1.855 -0.029 1.655 1.888 1.627 -0.071 -0.135 -0.078 0.006 0.006 0.004 0.006 0.007 12 6.737 1.820 -0.021 1.713 1.700 1.767 -0.091 -0.082 -0.098 0.008 0.007 0.004 0.004 0.006 25 6.786 1.859 -0.039 1.760 1.731 1.744 -0.101 -0.102 -0.097 0.006 0.007 0.006 0.007 0.006 26 6.803 1.859 -0.042 1.758 1.754 1.749 -0.102 -0.108 -0.101 0.006 0.008 0.006 0.008 0.007 27 6.785 1.859 -0.039 1.759 1.730 1.744 -0.101 -0.102 -0.097 0.006 0.007 0.006 0.007 0.006 28 6.802 1.859 -0.042 1.758 1.754 1.749 -0.102 -0.108 -0.101 0.006 0.008 0.006 0.008 0.007 29 6.805 1.858 -0.042 1.780 1.721 1.762 -0.106 -0.099 -0.102 0.007 0.008 0.006 0.007 0.006 30 6.797 1.858 -0.041 1.757 1.738 1.757 -0.101 -0.105 -0.102 0.006 0.007 0.006 0.008 0.006 31 6.805 1.859 -0.042 1.755 1.756 1.753 -0.101 -0.109 -0.100 0.006 0.008 0.005 0.008 0.006 32 6.806 1.860 -0.043 1.764 1.735 1.765 -0.103 -0.104 -0.102 0.007 0.007 0.005 0.007 0.007 33 6.805 1.859 -0.042 1.755 1.755 1.753 -0.101 -0.109 -0.101 0.006 0.008 0.005 0.008 0.006 34 6.806 1.860 -0.043 1.765 1.734 1.765 -0.103 -0.103 -0.103 0.007 0.007 0.005 0.007 0.007 35 6.803 1.860 -0.042 1.755 1.749 1.756 -0.101 -0.108 -0.101 0.007 0.008 0.005 0.008 0.006 36 6.803 1.859 -0.042 1.747 1.758 1.754 -0.101 -0.108 -0.099 0.006 0.008 0.006 0.007 0.006 49 6.818 1.854 -0.041 1.764 1.756 1.763 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 50 6.822 1.854 -0.042 1.769 1.755 1.765 -0.105 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.840 1.854 -0.045 1.780 1.761 1.775 -0.109 -0.103 -0.109 0.007 0.008 0.006 0.008 0.007 52 6.821 1.854 -0.042 1.769 1.755 1.764 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.840 1.854 -0.045 1.779 1.761 1.774 -0.109 -0.103 -0.109 0.007 0.008 0.006 0.008 0.007 54 6.821 1.854 -0.042 1.769 1.755 1.764 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.821 1.856 -0.042 1.763 1.758 1.767 -0.104 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 56 6.833 1.856 -0.044 1.770 1.766 1.770 -0.107 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 57 6.821 1.856 -0.042 1.763 1.757 1.767 -0.104 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 58 6.834 1.856 -0.044 1.771 1.765 1.772 -0.107 -0.107 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.825 1.855 -0.043 1.765 1.761 1.769 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.843 1.856 -0.045 1.774 1.766 1.779 -0.109 -0.106 -0.109 0.007 0.009 0.006 0.009 0.007 73 6.831 1.855 -0.043 1.772 1.763 1.768 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.831 1.855 -0.043 1.771 1.764 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.831 1.855 -0.043 1.772 1.764 1.768 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.831 1.855 -0.043 1.772 1.763 1.768 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.818 1.855 -0.041 1.767 1.748 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.766 1.748 1.769 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.818 1.855 -0.042 1.766 1.747 1.769 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.766 1.747 1.769 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.818 1.855 -0.042 1.766 1.748 1.769 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.747 1.769 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.167 0.373 0.220 1.970 1.979 1.970 1.981 1.959 0.009 0.008 0.009 0.007 0.008 0.230 0.233 0.211 14 11.163 0.340 0.244 1.956 1.972 1.964 1.973 1.958 0.010 0.009 0.011 0.009 0.010 0.235 0.235 0.237 15 11.166 0.372 0.220 1.970 1.980 1.970 1.981 1.959 0.009 0.008 0.009 0.007 0.008 0.230 0.233 0.211 16 11.164 0.340 0.244 1.956 1.972 1.964 1.973 1.958 0.010 0.009 0.011 0.009 0.010 0.235 0.235 0.237 17 11.183 0.358 0.258 1.980 1.973 1.969 1.982 1.967 0.007 0.008 0.008 0.006 0.005 0.227 0.232 0.204 18 11.154 0.342 0.233 1.956 1.979 1.968 1.976 1.969 0.008 0.007 0.010 0.008 0.009 0.211 0.233 0.244 19 11.149 0.333 0.242 1.951 1.974 1.963 1.974 1.963 0.010 0.009 0.011 0.009 0.010 0.236 0.234 0.231 20 11.196 0.354 0.265 1.974 1.978 1.970 1.972 1.977 0.005 0.007 0.009 0.007 0.005 0.212 0.231 0.229 21 11.148 0.332 0.242 1.951 1.973 1.963 1.974 1.963 0.010 0.009 0.011 0.009 0.010 0.236 0.234 0.231 22 11.197 0.355 0.266 1.974 1.977 1.970 1.972 1.977 0.005 0.007 0.009 0.008 0.005 0.211 0.231 0.230 23 11.126 0.314 0.250 1.954 1.973 1.959 1.974 1.956 0.011 0.010 0.011 0.009 0.011 0.232 0.233 0.230 24 11.184 0.360 0.232 1.970 1.975 1.970 1.976 1.953 0.009 0.008 0.010 0.008 0.009 0.234 0.234 0.238 37 11.198 0.389 0.209 1.977 1.979 1.974 1.979 1.972 0.006 0.005 0.008 0.006 0.006 0.230 0.223 0.235 38 11.177 0.353 0.227 1.974 1.979 1.972 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.225 0.231 39 11.170 0.325 0.244 1.977 1.979 1.971 1.978 1.974 0.005 0.005 0.006 0.005 0.006 0.232 0.230 0.234 40 11.186 0.364 0.222 1.974 1.979 1.973 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.235 0.226 0.231 41 11.170 0.325 0.243 1.977 1.979 1.971 1.978 1.974 0.005 0.005 0.006 0.005 0.006 0.232 0.230 0.234 42 11.186 0.363 0.223 1.974 1.979 1.973 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.235 0.226 0.231 43 11.189 0.369 0.219 1.975 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.006 0.006 0.230 0.224 0.236 44 11.171 0.324 0.245 1.974 1.978 1.972 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.229 0.234 45 11.180 0.354 0.227 1.974 1.979 1.973 1.978 1.976 0.005 0.005 0.007 0.006 0.006 0.228 0.225 0.236 46 11.166 0.318 0.247 1.975 1.978 1.971 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.232 0.229 0.233 47 11.189 0.369 0.219 1.975 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.006 0.006 0.230 0.224 0.236 48 11.169 0.321 0.246 1.974 1.978 1.971 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.230 0.234 61 11.166 0.325 0.240 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.228 0.232 62 11.171 0.322 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.231 0.232 63 11.166 0.324 0.240 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.231 0.229 0.232 64 11.157 0.312 0.247 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.229 0.226 0.231 65 11.167 0.325 0.240 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.231 0.229 0.232 66 11.157 0.312 0.247 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.229 0.226 0.231 67 11.172 0.334 0.236 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.230 0.228 68 11.178 0.340 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.232 0.231 69 11.175 0.341 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.231 0.229 70 11.172 0.339 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.229 0.230 71 11.175 0.340 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.230 0.229 72 11.172 0.340 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.229 0.230 85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.231 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.231 91 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.372 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 94 11.183 0.371 0.213 1.978 1.978 1.974 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 96 11.183 0.371 0.213 1.977 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.080 0.624 0.028 0.234 0.216 0.228 0.099 0.061 0.100 0.113 0.075 0.080 0.095 0.128 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 306 MB siesta: ============================== Begin CG move = 20 ============================== outcoor: Atomic coordinates (fractional): 0.46324861 0.44117835 0.38605821 1 1 O 0.48400687 0.91948416 0.37624613 1 2 O 0.98626532 0.17336590 0.37548279 1 3 O 0.98476363 0.67114211 0.37895949 1 4 O 0.64914246 0.17333841 0.37559927 1 5 O 0.65069624 0.67126913 0.37891881 1 6 O 0.81781947 0.42130268 0.37521011 1 7 O 0.81777422 0.92453000 0.37460275 1 8 O 0.17038215 0.44075940 0.38617289 1 9 O 0.15144017 0.91946264 0.37636880 1 10 O 0.31768611 0.16984904 0.37617917 1 11 O 0.31755583 0.65366930 0.38161654 1 12 O 0.64714313 0.34014187 0.36774905 2 13 Zn 0.65140200 0.83673729 0.36570436 2 14 Zn 0.98902683 0.34044890 0.36786738 2 15 Zn 0.98414754 0.83675260 0.36573274 2 16 Zn 0.31789478 0.32916623 0.36467196 2 17 Zn 0.31766383 0.83838157 0.36755214 2 18 Zn 0.48532520 0.08650337 0.36503775 2 19 Zn 0.49581416 0.59779787 0.36084184 2 20 Zn 0.15010888 0.08633851 0.36507531 2 21 Zn 0.13948021 0.59837727 0.36069024 2 22 Zn 0.81772759 0.09125478 0.36490571 2 23 Zn 0.81766229 0.58905854 0.36606863 2 24 Zn 0.64670004 0.33190082 0.32413102 1 25 O 0.65019700 0.82807526 0.32240666 1 26 O 0.98884385 0.33208902 0.32422702 1 27 O 0.98523186 0.82801909 0.32243212 1 28 O 0.31759988 0.33167187 0.32315605 1 29 O 0.31768509 0.82579371 0.32444772 1 30 O 0.48403489 0.08043171 0.32168635 1 31 O 0.48441012 0.58056083 0.31927590 1 32 O 0.15149366 0.08030255 0.32174751 1 33 O 0.15105070 0.58048693 0.31921130 1 34 O 0.81759221 0.08159118 0.32172694 1 35 O 0.81762386 0.58084731 0.32240568 1 36 O 0.81774440 0.41166374 0.30998018 2 37 Zn 0.81773464 0.91284136 0.30942049 2 38 Zn 0.15034985 0.40984879 0.30803993 2 39 Zn 0.15258293 0.91207263 0.30950260 2 40 Zn 0.48500570 0.41007553 0.30805717 2 41 Zn 0.48280795 0.91212922 0.30952087 2 42 Zn 0.65073173 0.16443690 0.30839646 2 43 Zn 0.65594320 0.66391748 0.30728901 2 44 Zn 0.31770843 0.16251159 0.30795555 2 45 Zn 0.31781146 0.66845502 0.30670247 2 46 Zn 0.98468670 0.16450610 0.30857226 2 47 Zn 0.97915797 0.66385130 0.30736892 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31839669 0.51850786 0.39900731 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 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 -7.5282 D Electric field for dipole correction = 0.000000 0.000000 0.002081 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117980.6304 -117980.8428 -117980.9223 0.1566 -4.9883 Dipole moment in unit cell = 0.0000 0.0000 -2.7787 D Electric field for dipole correction = 0.000000 0.000000 0.000768 Ry/Bohr/e siesta: 2 -117987.7543 -117979.3973 -117979.4679 1.5356 -4.3169 Dipole moment in unit cell = 0.0000 0.0000 -7.0567 D Electric field for dipole correction = 0.000000 0.000000 0.001950 Ry/Bohr/e siesta: 3 -117980.5695 -117980.8073 -117980.8906 0.1900 -5.0220 Dipole moment in unit cell = 0.0000 0.0000 -7.1060 D Electric field for dipole correction = 0.000000 0.000000 0.001964 Ry/Bohr/e siesta: 4 -117980.5525 -117980.8105 -117980.8979 0.1384 -5.0258 Dipole moment in unit cell = 0.0000 0.0000 -7.0823 D Electric field for dipole correction = 0.000000 0.000000 0.001958 Ry/Bohr/e siesta: 5 -117980.5414 -117980.8031 -117980.8874 0.1339 -5.0292 Dipole moment in unit cell = 0.0000 0.0000 -7.0107 D Electric field for dipole correction = 0.000000 0.000000 0.001938 Ry/Bohr/e siesta: 6 -117980.5227 -117980.7779 -117980.8613 0.1198 -5.0337 Dipole moment in unit cell = 0.0000 0.0000 -6.9567 D Electric field for dipole correction = 0.000000 0.000000 0.001923 Ry/Bohr/e siesta: 7 -117980.5136 -117980.7567 -117980.8391 0.1088 -5.0362 Dipole moment in unit cell = 0.0000 0.0000 -6.6508 D Electric field for dipole correction = 0.000000 0.000000 0.001838 Ry/Bohr/e siesta: 8 -117980.5059 -117980.6390 -117980.7212 0.1061 -5.0445 Dipole moment in unit cell = 0.0000 0.0000 -6.6389 D Electric field for dipole correction = 0.000000 0.000000 0.001835 Ry/Bohr/e siesta: 9 -117980.5079 -117980.6366 -117980.7239 0.1274 -5.0447 Dipole moment in unit cell = 0.0000 0.0000 -6.6571 D Electric field for dipole correction = 0.000000 0.000000 0.001840 Ry/Bohr/e siesta: 10 -117980.5075 -117980.5579 -117980.6458 0.0606 -5.0303 Dipole moment in unit cell = 0.0000 0.0000 -6.7002 D Electric field for dipole correction = 0.000000 0.000000 0.001852 Ry/Bohr/e siesta: 11 -117980.5084 -117980.5346 -117980.6170 0.0373 -5.0220 Dipole moment in unit cell = 0.0000 0.0000 -6.7415 D Electric field for dipole correction = 0.000000 0.000000 0.001863 Ry/Bohr/e siesta: 12 -117980.5053 -117980.5232 -117980.6028 0.0310 -5.0172 Dipole moment in unit cell = 0.0000 0.0000 -6.8186 D Electric field for dipole correction = 0.000000 0.000000 0.001885 Ry/Bohr/e siesta: 13 -117980.5039 -117980.4981 -117980.5775 0.0246 -5.0124 Dipole moment in unit cell = 0.0000 0.0000 -6.8135 D Electric field for dipole correction = 0.000000 0.000000 0.001883 Ry/Bohr/e siesta: 14 -117980.5015 -117980.4978 -117980.5749 0.0199 -5.0148 Dipole moment in unit cell = 0.0000 0.0000 -6.8820 D Electric field for dipole correction = 0.000000 0.000000 0.001902 Ry/Bohr/e siesta: 15 -117980.4983 -117980.4888 -117980.5666 0.0143 -5.0132 Dipole moment in unit cell = 0.0000 0.0000 -6.9798 D Electric field for dipole correction = 0.000000 0.000000 0.001929 Ry/Bohr/e siesta: 16 -117980.4946 -117980.4772 -117980.5549 0.0096 -5.0100 Dipole moment in unit cell = 0.0000 0.0000 -6.9906 D Electric field for dipole correction = 0.000000 0.000000 0.001932 Ry/Bohr/e siesta: 17 -117980.4934 -117980.4722 -117980.5500 0.0066 -5.0143 Dipole moment in unit cell = 0.0000 0.0000 -6.9567 D Electric field for dipole correction = 0.000000 0.000000 0.001923 Ry/Bohr/e siesta: 18 -117980.4926 -117980.4702 -117980.5485 0.0055 -5.0202 Dipole moment in unit cell = 0.0000 0.0000 -6.9492 D Electric field for dipole correction = 0.000000 0.000000 0.001921 Ry/Bohr/e siesta: 19 -117980.4922 -117980.4760 -117980.5549 0.0049 -5.0251 Dipole moment in unit cell = 0.0000 0.0000 -6.9549 D Electric field for dipole correction = 0.000000 0.000000 0.001922 Ry/Bohr/e siesta: 20 -117980.4922 -117980.4782 -117980.5574 0.0039 -5.0257 Dipole moment in unit cell = 0.0000 0.0000 -6.9274 D Electric field for dipole correction = 0.000000 0.000000 0.001915 Ry/Bohr/e siesta: 21 -117980.4920 -117980.4758 -117980.5548 0.0061 -5.0306 Dipole moment in unit cell = 0.0000 0.0000 -6.9302 D Electric field for dipole correction = 0.000000 0.000000 0.001916 Ry/Bohr/e siesta: 22 -117980.4920 -117980.4755 -117980.5546 0.0042 -5.0303 Dipole moment in unit cell = 0.0000 0.0000 -6.9192 D Electric field for dipole correction = 0.000000 0.000000 0.001912 Ry/Bohr/e siesta: 23 -117980.4919 -117980.4779 -117980.5568 0.0027 -5.0317 Dipole moment in unit cell = 0.0000 0.0000 -6.9178 D Electric field for dipole correction = 0.000000 0.000000 0.001912 Ry/Bohr/e siesta: 24 -117980.4918 -117980.4803 -117980.5594 0.0016 -5.0305 Dipole moment in unit cell = 0.0000 0.0000 -6.9176 D Electric field for dipole correction = 0.000000 0.000000 0.001912 Ry/Bohr/e siesta: 25 -117980.4917 -117980.4804 -117980.5595 0.0015 -5.0300 Dipole moment in unit cell = 0.0000 0.0000 -6.9207 D Electric field for dipole correction = 0.000000 0.000000 0.001913 Ry/Bohr/e siesta: 26 -117980.4918 -117980.4796 -117980.5588 0.0016 -5.0289 Dipole moment in unit cell = 0.0000 0.0000 -6.9183 D Electric field for dipole correction = 0.000000 0.000000 0.001912 Ry/Bohr/e siesta: 27 -117980.4919 -117980.4814 -117980.5605 0.0017 -5.0278 Dipole moment in unit cell = 0.0000 0.0000 -6.9171 D Electric field for dipole correction = 0.000000 0.000000 0.001912 Ry/Bohr/e siesta: 28 -117980.4920 -117980.4834 -117980.5624 0.0012 -5.0275 Dipole moment in unit cell = 0.0000 0.0000 -6.9141 D Electric field for dipole correction = 0.000000 0.000000 0.001911 Ry/Bohr/e siesta: 29 -117980.4920 -117980.4861 -117980.5651 0.0011 -5.0271 Dipole moment in unit cell = 0.0000 0.0000 -6.9138 D Electric field for dipole correction = 0.000000 0.000000 0.001911 Ry/Bohr/e siesta: 30 -117980.4919 -117980.4867 -117980.5657 0.0009 -5.0269 Dipole moment in unit cell = 0.0000 0.0000 -6.9127 D Electric field for dipole correction = 0.000000 0.000000 0.001911 Ry/Bohr/e siesta: 31 -117980.4920 -117980.4875 -117980.5666 0.0006 -5.0268 Dipole moment in unit cell = 0.0000 0.0000 -6.9127 D Electric field for dipole correction = 0.000000 0.000000 0.001911 Ry/Bohr/e siesta: 32 -117980.4920 -117980.4877 -117980.5668 0.0005 -5.0268 Dipole moment in unit cell = 0.0000 0.0000 -6.9137 D Electric field for dipole correction = 0.000000 0.000000 0.001911 Ry/Bohr/e siesta: 33 -117980.4919 -117980.4890 -117980.5681 0.0003 -5.0266 Dipole moment in unit cell = 0.0000 0.0000 -6.9146 D Electric field for dipole correction = 0.000000 0.000000 0.001911 Ry/Bohr/e siesta: E_KS(eV) = -117980.4893 siesta: Atomic forces (eV/Ang): 1 0.149879 -0.315409 -0.375000 2 0.231431 0.060543 -0.134938 3 0.068423 -0.103222 0.014712 4 0.003206 0.021056 -0.524750 5 -0.074096 -0.100582 0.009034 6 -0.020771 -0.007443 -0.511064 7 -0.013239 0.134741 0.089877 8 -0.005082 -0.225557 -0.204734 9 0.231070 -0.119040 -0.336526 10 -0.231654 0.055975 -0.147317 11 0.004914 -0.505214 0.035277 12 0.002719 0.991681 -0.213696 13 0.241731 -0.090286 0.157438 14 0.097229 0.052630 0.290250 15 -0.162060 -0.060689 0.141756 16 -0.105773 0.040588 0.288986 17 -0.063154 0.256421 0.200806 18 0.004151 -0.264545 0.202037 19 -0.182700 -0.020478 0.366695 20 0.412016 -0.032958 -0.014491 21 0.188569 -0.011118 0.363134 22 -0.357951 -0.179198 0.065682 23 -0.016802 -0.024193 0.332707 24 0.012826 0.182294 0.284826 25 0.108606 -0.029791 0.103713 26 0.014439 0.026227 0.089268 27 -0.128075 -0.035742 0.080747 28 -0.011938 0.042341 0.101015 29 0.023687 -0.000195 0.108931 30 -0.000918 0.128223 0.085751 31 0.008429 0.059881 0.092898 32 -0.082562 0.071135 0.860795 33 -0.004806 0.057836 0.082552 34 0.086974 0.077105 0.852479 35 -0.001426 0.066333 0.056563 36 -0.019741 -0.081992 0.145735 37 0.006786 0.004617 0.104618 38 0.000358 -0.011499 0.065396 39 0.128528 0.238834 0.117193 40 -0.108751 0.019279 0.029389 41 -0.128270 0.219650 0.129519 42 0.106473 0.009895 0.027613 43 -0.013603 0.007479 0.194913 44 -0.065829 -0.037834 0.160779 45 -0.005873 0.088084 0.131291 46 -0.023171 0.023044 0.338444 47 0.012244 0.016806 0.237672 48 0.063119 -0.035834 0.154188 49 -0.000862 -0.044961 0.486998 50 -0.001765 -0.045978 0.176077 51 0.039855 -0.042351 -0.257858 52 0.075300 -0.069339 0.271268 53 -0.038447 -0.042622 -0.254483 54 -0.072432 -0.076514 0.271110 55 -0.020001 0.090986 0.357776 56 0.018135 0.002520 -0.042148 57 0.014128 0.086864 0.307243 58 -0.023491 -0.006755 -0.127822 59 -0.000991 0.106977 0.242128 60 0.002523 0.061378 -0.327432 61 -0.008169 -0.007266 0.068749 62 -0.006366 -0.034990 -0.043463 63 0.036487 -0.011566 0.042856 64 0.039136 0.021296 -0.005266 65 -0.019691 -0.013929 0.050288 66 -0.025830 0.019247 0.008519 67 -0.003261 -0.071029 -0.210632 68 -0.001402 0.074167 -0.197054 69 -0.062938 -0.067788 -0.149191 70 -0.015234 0.044397 -0.088899 71 0.069782 -0.062219 -0.156609 72 0.019390 0.051163 -0.094571 73 0.000948 0.007150 -0.029713 74 -0.001039 0.006846 -0.008181 75 -0.002292 0.007435 -0.015294 76 -0.003152 0.004954 0.021530 77 0.005784 0.006701 -0.020383 78 0.009157 0.003119 0.012120 79 0.000739 0.012241 0.037176 80 0.000477 -0.014424 0.019986 81 0.007604 0.012120 0.017923 82 0.005183 -0.010123 0.018283 83 -0.005635 0.011698 0.024691 84 -0.004146 -0.012517 0.025505 85 -0.002798 0.031225 0.085090 86 -0.005873 0.043276 0.074335 87 -0.002345 0.033935 0.085529 88 -0.003797 0.046649 0.070426 89 0.003020 0.029312 0.091309 90 0.006691 0.042676 0.079945 91 -0.004796 -0.023576 -0.114554 92 -0.001981 -0.015906 -0.113131 93 0.000871 -0.020903 -0.110855 94 0.001150 -0.015350 -0.110543 95 0.002999 -0.026073 -0.122983 96 0.000298 -0.011044 -0.110159 97 0.000287 0.024385 0.159058 98 0.001091 0.018603 0.163216 99 0.000788 0.024141 0.157421 100 0.001802 0.019693 0.161307 101 -0.000536 0.023026 0.157320 102 -0.001214 0.019104 0.161825 103 0.002052 -0.017025 0.018480 104 0.002091 -0.020227 0.016951 105 -0.002278 -0.015921 0.019341 106 -0.001386 -0.018853 0.015269 107 0.000623 -0.014850 0.020403 108 0.000458 -0.018111 0.018792 109 0.000903 -0.170770 -0.169707 110 0.001103 -0.167820 -0.173361 111 -0.000995 -0.169808 -0.169945 112 -0.001139 -0.167230 -0.172905 113 -0.000970 -0.168884 -0.170322 114 -0.000888 -0.168578 -0.171996 115 -0.001524 0.067256 -0.203702 116 -0.001731 0.071903 -0.203398 117 0.000780 0.066910 -0.202560 118 -0.000118 0.070114 -0.204362 119 0.000447 0.064639 -0.205376 120 -0.000025 0.071726 -0.203404 121 -0.000420 0.067657 -0.341974 122 -0.000512 0.065728 -0.339014 123 -0.000002 0.068515 -0.336814 124 0.000259 0.066795 -0.335894 125 0.000292 0.067068 -0.349880 126 0.000433 0.064417 -0.350373 127 -0.000054 -0.029876 -0.205115 128 -0.000044 -0.030544 -0.207429 129 0.000036 -0.030753 -0.210062 130 -0.000042 -0.031002 -0.209597 131 0.000032 -0.028752 -0.196812 132 0.000016 -0.028928 -0.195821 133 -0.361860 -1.050153 -1.054191 ---------------------------------------- Tot 0.038234 -0.635419 -0.546830 ---------------------------------------- Max 1.054191 Res 0.170897 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.054191 constrained Stress-tensor-Voigt (kbar): -18.31 -18.61 -9.29 0.07 0.41 0.08 (Free)E + p*V (eV/cell) -117929.6030 Target enthalpy (eV/cell) -117980.5683 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.732 1.817 -0.016 1.740 1.689 1.748 -0.093 -0.080 -0.101 0.006 0.005 0.004 0.006 0.007 2 6.740 1.850 -0.027 1.662 1.894 1.618 -0.078 -0.137 -0.071 0.006 0.006 0.004 0.006 0.006 3 6.739 1.849 -0.027 1.638 1.893 1.645 -0.073 -0.137 -0.077 0.006 0.006 0.004 0.006 0.007 4 6.729 1.869 -0.032 1.625 1.854 1.663 -0.075 -0.131 -0.074 0.006 0.007 0.005 0.006 0.006 5 6.740 1.849 -0.027 1.638 1.894 1.644 -0.073 -0.137 -0.077 0.006 0.006 0.004 0.006 0.007 6 6.731 1.868 -0.032 1.626 1.856 1.663 -0.075 -0.132 -0.074 0.006 0.007 0.005 0.006 0.006 7 6.754 1.844 -0.027 1.636 1.920 1.647 -0.078 -0.141 -0.075 0.007 0.006 0.003 0.006 0.006 8 6.723 1.850 -0.024 1.630 1.877 1.644 -0.074 -0.133 -0.075 0.006 0.006 0.004 0.006 0.006 9 6.718 1.815 -0.014 1.735 1.688 1.734 -0.091 -0.080 -0.096 0.006 0.004 0.004 0.006 0.007 10 6.739 1.850 -0.027 1.661 1.894 1.618 -0.078 -0.137 -0.071 0.006 0.006 0.004 0.006 0.006 11 6.750 1.853 -0.029 1.658 1.893 1.631 -0.070 -0.135 -0.080 0.006 0.006 0.004 0.006 0.007 12 6.785 1.828 -0.030 1.793 1.705 1.761 -0.118 -0.085 -0.098 0.008 0.008 0.004 0.003 0.006 25 6.791 1.859 -0.040 1.761 1.735 1.745 -0.102 -0.103 -0.097 0.006 0.007 0.006 0.007 0.006 26 6.801 1.859 -0.041 1.754 1.757 1.747 -0.101 -0.109 -0.100 0.006 0.008 0.006 0.008 0.007 27 6.791 1.859 -0.040 1.761 1.736 1.745 -0.102 -0.103 -0.097 0.006 0.007 0.006 0.007 0.006 28 6.801 1.859 -0.041 1.754 1.757 1.748 -0.101 -0.109 -0.100 0.006 0.008 0.006 0.008 0.007 29 6.809 1.858 -0.043 1.781 1.728 1.760 -0.107 -0.100 -0.102 0.007 0.008 0.006 0.007 0.006 30 6.800 1.858 -0.041 1.756 1.741 1.761 -0.100 -0.105 -0.103 0.006 0.007 0.006 0.008 0.007 31 6.806 1.859 -0.042 1.754 1.761 1.751 -0.101 -0.110 -0.100 0.007 0.008 0.005 0.008 0.006 32 6.813 1.860 -0.044 1.770 1.734 1.771 -0.105 -0.102 -0.105 0.007 0.008 0.005 0.008 0.007 33 6.806 1.859 -0.042 1.754 1.761 1.751 -0.101 -0.110 -0.100 0.007 0.008 0.005 0.008 0.006 34 6.813 1.860 -0.044 1.770 1.733 1.771 -0.105 -0.102 -0.105 0.007 0.008 0.005 0.008 0.007 35 6.804 1.860 -0.042 1.755 1.752 1.755 -0.101 -0.109 -0.100 0.007 0.008 0.005 0.008 0.006 36 6.804 1.859 -0.042 1.747 1.764 1.750 -0.100 -0.109 -0.099 0.007 0.008 0.006 0.007 0.006 49 6.816 1.854 -0.041 1.763 1.755 1.763 -0.103 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 50 6.821 1.855 -0.042 1.769 1.753 1.765 -0.105 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.835 1.854 -0.044 1.776 1.761 1.771 -0.108 -0.104 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.820 1.854 -0.042 1.769 1.754 1.763 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.835 1.854 -0.044 1.776 1.761 1.771 -0.108 -0.104 -0.108 0.007 0.008 0.006 0.008 0.007 54 6.820 1.855 -0.042 1.769 1.754 1.763 -0.105 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.819 1.856 -0.042 1.762 1.758 1.765 -0.103 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 56 6.830 1.856 -0.044 1.768 1.764 1.769 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 57 6.819 1.856 -0.042 1.762 1.757 1.766 -0.103 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 58 6.830 1.855 -0.044 1.769 1.764 1.770 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 59 6.824 1.856 -0.043 1.764 1.761 1.767 -0.104 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.838 1.855 -0.044 1.771 1.765 1.776 -0.108 -0.107 -0.108 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.763 1.768 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.831 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 75 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.764 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.818 1.855 -0.041 1.766 1.748 1.769 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.041 1.766 1.748 1.769 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.766 1.747 1.769 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.818 1.855 -0.042 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.171 0.379 0.217 1.970 1.980 1.971 1.981 1.961 0.008 0.008 0.009 0.007 0.008 0.230 0.231 0.211 14 11.154 0.333 0.247 1.955 1.973 1.964 1.974 1.955 0.010 0.009 0.011 0.009 0.011 0.234 0.235 0.236 15 11.170 0.378 0.216 1.970 1.980 1.970 1.981 1.960 0.009 0.008 0.009 0.007 0.008 0.230 0.231 0.212 16 11.155 0.333 0.247 1.955 1.973 1.964 1.974 1.955 0.010 0.009 0.011 0.009 0.011 0.234 0.235 0.236 17 11.174 0.344 0.263 1.979 1.972 1.970 1.982 1.965 0.007 0.009 0.008 0.006 0.004 0.227 0.233 0.207 18 11.159 0.352 0.232 1.957 1.982 1.969 1.975 1.969 0.008 0.006 0.010 0.008 0.009 0.205 0.233 0.245 19 11.147 0.329 0.244 1.951 1.974 1.964 1.974 1.963 0.010 0.009 0.011 0.009 0.010 0.235 0.234 0.231 20 11.182 0.343 0.270 1.974 1.978 1.968 1.972 1.977 0.004 0.007 0.009 0.008 0.005 0.213 0.228 0.225 21 11.146 0.328 0.244 1.951 1.974 1.964 1.975 1.963 0.010 0.009 0.011 0.009 0.010 0.234 0.234 0.231 22 11.185 0.346 0.268 1.974 1.977 1.968 1.972 1.977 0.004 0.007 0.009 0.008 0.005 0.213 0.229 0.226 23 11.130 0.320 0.247 1.955 1.973 1.960 1.974 1.955 0.011 0.009 0.011 0.009 0.011 0.232 0.232 0.230 24 11.171 0.345 0.240 1.967 1.975 1.968 1.976 1.950 0.009 0.008 0.010 0.008 0.009 0.234 0.234 0.238 37 11.196 0.387 0.209 1.976 1.980 1.975 1.979 1.972 0.006 0.005 0.008 0.006 0.006 0.230 0.224 0.233 38 11.176 0.353 0.227 1.974 1.979 1.972 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.225 0.231 39 11.168 0.326 0.242 1.976 1.979 1.972 1.978 1.974 0.005 0.005 0.006 0.005 0.006 0.231 0.230 0.234 40 11.185 0.363 0.223 1.974 1.979 1.972 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.234 0.226 0.230 41 11.169 0.327 0.242 1.976 1.979 1.972 1.978 1.974 0.005 0.005 0.006 0.005 0.006 0.231 0.230 0.234 42 11.185 0.363 0.223 1.974 1.979 1.973 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.234 0.226 0.230 43 11.186 0.366 0.221 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.006 0.006 0.230 0.224 0.235 44 11.172 0.327 0.243 1.975 1.979 1.972 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.230 0.233 45 11.180 0.354 0.227 1.974 1.979 1.973 1.978 1.976 0.005 0.005 0.007 0.006 0.006 0.227 0.225 0.236 46 11.161 0.314 0.249 1.975 1.978 1.972 1.979 1.975 0.005 0.005 0.006 0.005 0.005 0.232 0.229 0.231 47 11.185 0.365 0.221 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.006 0.006 0.230 0.224 0.235 48 11.171 0.324 0.245 1.974 1.979 1.972 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.230 0.233 61 11.167 0.326 0.239 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.232 62 11.171 0.323 0.242 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.231 0.233 63 11.167 0.325 0.240 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.232 64 11.158 0.314 0.245 1.976 1.980 1.974 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.229 0.227 0.232 65 11.167 0.325 0.240 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.232 66 11.158 0.315 0.245 1.976 1.980 1.974 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.229 0.226 0.232 67 11.172 0.336 0.235 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.230 0.229 68 11.177 0.341 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.231 69 11.176 0.342 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.230 0.229 70 11.172 0.340 0.232 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 71 11.175 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.231 0.230 0.229 72 11.172 0.340 0.232 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.230 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.021 0.548 0.033 0.227 0.215 0.231 0.094 0.063 0.102 0.120 0.081 0.082 0.097 0.129 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 311 MB siesta: ============================== Begin CG move = 21 ============================== outcoor: Atomic coordinates (fractional): 0.46162474 0.44118336 0.38582123 1 1 O 0.48436107 0.91884283 0.37593335 1 2 O 0.98766132 0.17243973 0.37545579 1 3 O 0.98311448 0.67196269 0.37858388 1 4 O 0.64763765 0.17250010 0.37556727 1 5 O 0.65224207 0.67213731 0.37854470 1 6 O 0.81774387 0.42355640 0.37523507 1 7 O 0.81780230 0.92419822 0.37448642 1 8 O 0.17066162 0.44014502 0.38581700 1 9 O 0.15113297 0.91887036 0.37605298 1 10 O 0.31771548 0.17103869 0.37600416 1 11 O 0.31747760 0.64478720 0.38229686 1 12 O 0.64762107 0.33987241 0.36769604 2 13 Zn 0.65003727 0.83633419 0.36613341 2 14 Zn 0.98863770 0.34020056 0.36776656 2 15 Zn 0.98547325 0.83637847 0.36616538 2 16 Zn 0.31799143 0.32717786 0.36467877 2 17 Zn 0.31760356 0.84493104 0.36744060 2 18 Zn 0.48508749 0.08632118 0.36530547 2 19 Zn 0.49620401 0.59710439 0.36045722 2 20 Zn 0.15032214 0.08607622 0.36535513 2 21 Zn 0.13921660 0.59771379 0.36031569 2 22 Zn 0.81785335 0.09104925 0.36506394 2 23 Zn 0.81780399 0.58888481 0.36648180 2 24 Zn 0.64646886 0.33185608 0.32403300 1 25 O 0.65018890 0.82798545 0.32232355 1 26 O 0.98913198 0.33208354 0.32411306 1 27 O 0.98530408 0.82797202 0.32234151 1 28 O 0.31750155 0.33209370 0.32325275 1 29 O 0.31766933 0.82541042 0.32433887 1 30 O 0.48404912 0.08059436 0.32161799 1 31 O 0.48319005 0.58081590 0.32007669 1 32 O 0.15135931 0.08049934 0.32165288 1 33 O 0.15214014 0.58076162 0.32002726 1 34 O 0.81770835 0.08189990 0.32162812 1 35 O 0.81775951 0.58077871 0.32235042 1 36 O 0.81772684 0.41210152 0.31015570 2 37 Zn 0.81776393 0.91302503 0.30947546 2 38 Zn 0.15021146 0.41003548 0.30867452 2 39 Zn 0.15199068 0.91248389 0.30965501 2 40 Zn 0.48521927 0.41031856 0.30861032 2 41 Zn 0.48331931 0.91257557 0.30964580 2 42 Zn 0.65083910 0.16447770 0.30855482 2 43 Zn 0.65621356 0.66395065 0.30758029 2 44 Zn 0.31772069 0.16218905 0.30811309 2 45 Zn 0.31780983 0.66867207 0.30719912 2 46 Zn 0.98459434 0.16443935 0.30877934 2 47 Zn 0.97881215 0.66385520 0.30775808 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31972202 0.52199683 0.39802036 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 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 -7.0603 D Electric field for dipole correction = 0.000000 0.000000 0.001951 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117980.1674 -117980.5226 -117980.6016 0.2170 -5.0510 Dipole moment in unit cell = 0.0000 0.0000 -12.6363 D Electric field for dipole correction = 0.000000 0.000000 0.003493 Ry/Bohr/e siesta: 2 -117988.9847 -117978.9013 -117978.9784 1.6839 -3.1425 Dipole moment in unit cell = 0.0000 0.0000 -7.4855 D Electric field for dipole correction = 0.000000 0.000000 0.002069 Ry/Bohr/e siesta: 3 -117980.0794 -117980.4614 -117980.5188 0.1879 -5.0072 Dipole moment in unit cell = 0.0000 0.0000 -7.4293 D Electric field for dipole correction = 0.000000 0.000000 0.002053 Ry/Bohr/e siesta: 4 -117980.0711 -117980.4615 -117980.5427 0.1871 -5.0174 Dipole moment in unit cell = 0.0000 0.0000 -7.3590 D Electric field for dipole correction = 0.000000 0.000000 0.002034 Ry/Bohr/e siesta: 5 -117980.0545 -117980.4320 -117980.5113 0.1719 -5.0224 Dipole moment in unit cell = 0.0000 0.0000 -7.1207 D Electric field for dipole correction = 0.000000 0.000000 0.001968 Ry/Bohr/e siesta: 6 -117980.0307 -117980.3915 -117980.4711 0.1505 -5.0479 Dipole moment in unit cell = 0.0000 0.0000 -7.0084 D Electric field for dipole correction = 0.000000 0.000000 0.001937 Ry/Bohr/e siesta: 7 -117980.0246 -117980.3453 -117980.4241 0.1291 -5.0547 Dipole moment in unit cell = 0.0000 0.0000 -6.8151 D Electric field for dipole correction = 0.000000 0.000000 0.001884 Ry/Bohr/e siesta: 8 -117980.0212 -117980.1967 -117980.2774 0.0752 -5.0639 Dipole moment in unit cell = 0.0000 0.0000 -6.7580 D Electric field for dipole correction = 0.000000 0.000000 0.001868 Ry/Bohr/e siesta: 9 -117980.0279 -117980.1662 -117980.2508 0.0611 -5.0673 Dipole moment in unit cell = 0.0000 0.0000 -6.8434 D Electric field for dipole correction = 0.000000 0.000000 0.001892 Ry/Bohr/e siesta: 10 -117980.0290 -117980.1361 -117980.2207 0.0432 -5.0569 Dipole moment in unit cell = 0.0000 0.0000 -6.8947 D Electric field for dipole correction = 0.000000 0.000000 0.001906 Ry/Bohr/e siesta: 11 -117980.0360 -117980.0616 -117980.1425 0.0358 -5.0452 Dipole moment in unit cell = 0.0000 0.0000 -6.9803 D Electric field for dipole correction = 0.000000 0.000000 0.001929 Ry/Bohr/e siesta: 12 -117980.0256 -117980.0360 -117980.1136 0.0283 -5.0347 Dipole moment in unit cell = 0.0000 0.0000 -6.9872 D Electric field for dipole correction = 0.000000 0.000000 0.001931 Ry/Bohr/e siesta: 13 -117980.0181 -117980.0068 -117980.0836 0.0254 -5.0323 Dipole moment in unit cell = 0.0000 0.0000 -6.9661 D Electric field for dipole correction = 0.000000 0.000000 0.001925 Ry/Bohr/e siesta: 14 -117980.0144 -117980.0021 -117980.0800 0.0179 -5.0354 Dipole moment in unit cell = 0.0000 0.0000 -7.0077 D Electric field for dipole correction = 0.000000 0.000000 0.001937 Ry/Bohr/e siesta: 15 -117980.0083 -117979.9820 -117980.0601 0.0084 -5.0341 Dipole moment in unit cell = 0.0000 0.0000 -7.0288 D Electric field for dipole correction = 0.000000 0.000000 0.001943 Ry/Bohr/e siesta: 16 -117980.0062 -117979.9685 -117980.0462 0.0086 -5.0348 Dipole moment in unit cell = 0.0000 0.0000 -7.0212 D Electric field for dipole correction = 0.000000 0.000000 0.001941 Ry/Bohr/e siesta: 17 -117980.0048 -117979.9663 -117980.0441 0.0057 -5.0418 Dipole moment in unit cell = 0.0000 0.0000 -7.0177 D Electric field for dipole correction = 0.000000 0.000000 0.001940 Ry/Bohr/e siesta: 18 -117980.0047 -117979.9655 -117980.0437 0.0056 -5.0424 Dipole moment in unit cell = 0.0000 0.0000 -6.9975 D Electric field for dipole correction = 0.000000 0.000000 0.001934 Ry/Bohr/e siesta: 19 -117980.0041 -117979.9670 -117980.0454 0.0072 -5.0458 Dipole moment in unit cell = 0.0000 0.0000 -7.0043 D Electric field for dipole correction = 0.000000 0.000000 0.001936 Ry/Bohr/e siesta: 20 -117980.0040 -117979.9692 -117980.0480 0.0048 -5.0461 Dipole moment in unit cell = 0.0000 0.0000 -6.9929 D Electric field for dipole correction = 0.000000 0.000000 0.001933 Ry/Bohr/e siesta: 21 -117980.0032 -117979.9735 -117980.0523 0.0060 -5.0528 Dipole moment in unit cell = 0.0000 0.0000 -6.9993 D Electric field for dipole correction = 0.000000 0.000000 0.001935 Ry/Bohr/e siesta: 22 -117980.0033 -117979.9736 -117980.0527 0.0045 -5.0518 Dipole moment in unit cell = 0.0000 0.0000 -7.0171 D Electric field for dipole correction = 0.000000 0.000000 0.001940 Ry/Bohr/e siesta: 23 -117980.0032 -117979.9780 -117980.0568 0.0026 -5.0515 Dipole moment in unit cell = 0.0000 0.0000 -7.0234 D Electric field for dipole correction = 0.000000 0.000000 0.001941 Ry/Bohr/e siesta: 24 -117980.0032 -117979.9786 -117980.0572 0.0026 -5.0507 Dipole moment in unit cell = 0.0000 0.0000 -7.0222 D Electric field for dipole correction = 0.000000 0.000000 0.001941 Ry/Bohr/e siesta: 25 -117980.0031 -117979.9792 -117980.0576 0.0026 -5.0511 Dipole moment in unit cell = 0.0000 0.0000 -7.0331 D Electric field for dipole correction = 0.000000 0.000000 0.001944 Ry/Bohr/e siesta: 26 -117980.0029 -117979.9854 -117980.0640 0.0018 -5.0493 Dipole moment in unit cell = 0.0000 0.0000 -7.0334 D Electric field for dipole correction = 0.000000 0.000000 0.001944 Ry/Bohr/e siesta: 27 -117980.0028 -117979.9864 -117980.0652 0.0015 -5.0492 Dipole moment in unit cell = 0.0000 0.0000 -7.0330 D Electric field for dipole correction = 0.000000 0.000000 0.001944 Ry/Bohr/e siesta: 28 -117980.0029 -117979.9871 -117980.0659 0.0015 -5.0490 Dipole moment in unit cell = 0.0000 0.0000 -7.0303 D Electric field for dipole correction = 0.000000 0.000000 0.001943 Ry/Bohr/e siesta: 29 -117980.0028 -117979.9896 -117980.0683 0.0015 -5.0485 Dipole moment in unit cell = 0.0000 0.0000 -7.0242 D Electric field for dipole correction = 0.000000 0.000000 0.001941 Ry/Bohr/e siesta: 30 -117980.0028 -117979.9917 -117980.0704 0.0012 -5.0493 Dipole moment in unit cell = 0.0000 0.0000 -7.0261 D Electric field for dipole correction = 0.000000 0.000000 0.001942 Ry/Bohr/e siesta: 31 -117980.0028 -117979.9946 -117980.0734 0.0015 -5.0485 Dipole moment in unit cell = 0.0000 0.0000 -7.0251 D Electric field for dipole correction = 0.000000 0.000000 0.001942 Ry/Bohr/e siesta: 32 -117980.0029 -117979.9967 -117980.0754 0.0007 -5.0479 Dipole moment in unit cell = 0.0000 0.0000 -7.0212 D Electric field for dipole correction = 0.000000 0.000000 0.001941 Ry/Bohr/e siesta: 33 -117980.0028 -117979.9973 -117980.0759 0.0007 -5.0482 Dipole moment in unit cell = 0.0000 0.0000 -7.0197 D Electric field for dipole correction = 0.000000 0.000000 0.001940 Ry/Bohr/e siesta: 34 -117980.0029 -117979.9974 -117980.0760 0.0007 -5.0481 Dipole moment in unit cell = 0.0000 0.0000 -7.0202 D Electric field for dipole correction = 0.000000 0.000000 0.001940 Ry/Bohr/e siesta: 35 -117980.0029 -117979.9988 -117980.0775 0.0005 -5.0479 Dipole moment in unit cell = 0.0000 0.0000 -7.0202 D Electric field for dipole correction = 0.000000 0.000000 0.001940 Ry/Bohr/e siesta: 36 -117980.0028 -117979.9992 -117980.0778 0.0005 -5.0479 Dipole moment in unit cell = 0.0000 0.0000 -7.0198 D Electric field for dipole correction = 0.000000 0.000000 0.001940 Ry/Bohr/e siesta: E_KS(eV) = -117980.0008 siesta: Atomic forces (eV/Ang): 1 0.626243 -0.610133 -0.515675 2 0.342392 0.305133 0.107086 3 -0.192784 0.071769 0.021640 4 0.341960 -0.162820 -0.440618 5 0.207238 0.058996 0.021275 6 -0.339125 -0.227790 -0.421635 7 -0.017070 -0.434564 0.100121 8 -0.012961 -0.281034 -0.214416 9 0.192626 -0.124583 -0.390011 10 -0.365643 0.287950 0.100992 11 0.000300 -1.234614 0.239377 12 -0.048405 6.021534 -2.579521 13 0.252488 -0.070766 0.252083 14 0.520661 0.197952 -0.001632 15 -0.147529 -0.031163 0.282215 16 -0.512839 0.175803 0.009727 17 -0.121211 1.250419 0.212472 18 0.027424 -0.589546 -0.022457 19 -0.247807 -0.005449 0.210008 20 0.553681 0.112200 0.398781 21 0.263595 0.034694 0.200142 22 -0.491194 -0.111058 0.526564 23 -0.049773 0.006037 0.298341 24 -0.017301 0.369531 0.155903 25 0.236117 -0.047841 0.220867 26 0.024550 0.062958 0.181210 27 -0.286152 -0.069555 0.203340 28 -0.034538 0.078059 0.207085 29 0.062607 -0.100712 0.034603 30 0.001345 0.339333 0.203361 31 0.010056 0.055251 0.194786 32 0.083283 0.027937 0.296244 33 0.023017 0.042825 0.201883 34 -0.050797 0.041585 0.264412 35 -0.030331 0.023368 0.168967 36 -0.062524 -0.113820 0.241315 37 0.012797 -0.090047 0.034564 38 -0.007810 -0.060328 0.046437 39 0.218864 0.348067 -0.123765 40 -0.025291 -0.078516 -0.103538 41 -0.250969 0.286964 -0.086470 42 0.044234 -0.100497 -0.080428 43 -0.036835 0.003382 0.127120 44 -0.137682 -0.052242 -0.072827 45 -0.013185 0.236634 0.065670 46 -0.025005 -0.037538 -0.103527 47 0.049651 0.045554 0.107525 48 0.161516 -0.039971 -0.134783 49 -0.004849 -0.044937 0.520985 50 -0.004025 -0.043639 0.181430 51 0.031718 -0.029271 0.013681 52 0.073304 -0.066967 0.293750 53 -0.026799 -0.027285 -0.006969 54 -0.067992 -0.074126 0.288510 55 -0.016883 0.083404 0.384005 56 0.004923 -0.014051 0.081217 57 0.008161 0.078076 0.340000 58 -0.014550 -0.023099 0.025266 59 0.001841 0.095311 0.272552 60 0.005955 0.043671 -0.079410 61 -0.003966 0.005914 0.093303 62 0.001099 -0.036822 -0.009405 63 0.032599 -0.004701 0.070816 64 0.027168 0.008485 0.018689 65 -0.019969 -0.007395 0.081788 66 -0.021522 0.004084 0.039706 67 -0.009676 -0.055697 -0.148051 68 -0.004570 0.063630 -0.154686 69 -0.043690 -0.059859 -0.103093 70 -0.005159 0.035169 -0.057576 71 0.057047 -0.053625 -0.116460 72 0.012410 0.048329 -0.067447 73 0.000036 0.004826 -0.043791 74 -0.002255 0.009719 -0.021746 75 -0.001061 0.006016 -0.031151 76 -0.001360 0.008637 0.002377 77 0.005508 0.005312 -0.037871 78 0.008536 0.007116 -0.009981 79 0.001820 0.009982 0.016070 80 0.001199 -0.013582 0.005881 81 0.005145 0.010706 -0.001293 82 0.003093 -0.009619 0.006299 83 -0.004270 0.010101 0.007743 84 -0.002801 -0.012859 0.015734 85 -0.001475 0.033451 0.095025 86 -0.003311 0.040066 0.083757 87 -0.002961 0.037034 0.095930 88 -0.004754 0.043532 0.081460 89 0.002301 0.031099 0.100095 90 0.005079 0.039257 0.087561 91 -0.003985 -0.023345 -0.102357 92 -0.001223 -0.014504 -0.105168 93 0.001626 -0.022843 -0.101999 94 0.001887 -0.014569 -0.104727 95 0.001439 -0.026401 -0.111999 96 -0.001192 -0.009845 -0.102885 97 0.000420 0.023571 0.155190 98 0.001271 0.019266 0.159116 99 0.000477 0.023393 0.153970 100 0.001223 0.020317 0.157888 101 -0.000414 0.022388 0.154123 102 -0.000881 0.019786 0.158763 103 0.001911 -0.016270 0.015088 104 0.001929 -0.019914 0.014864 105 -0.001958 -0.015320 0.015322 106 -0.001074 -0.018500 0.012974 107 0.000410 -0.014349 0.016048 108 0.000303 -0.017803 0.016223 109 0.000686 -0.170872 -0.168651 110 0.000749 -0.168834 -0.171900 111 -0.000881 -0.169978 -0.168793 112 -0.000912 -0.168314 -0.171254 113 -0.000850 -0.168887 -0.169452 114 -0.000740 -0.169374 -0.170928 115 -0.001225 0.067986 -0.202761 116 -0.001558 0.071604 -0.203042 117 0.000614 0.067652 -0.201782 118 -0.000161 0.069858 -0.204182 119 0.000318 0.065349 -0.204226 120 -0.000136 0.071251 -0.202804 121 -0.000330 0.067597 -0.341886 122 -0.000389 0.066106 -0.338944 123 -0.000025 0.068533 -0.336707 124 0.000245 0.067157 -0.335821 125 0.000242 0.066974 -0.349846 126 0.000386 0.064787 -0.350309 127 -0.000049 -0.029951 -0.205391 128 -0.000026 -0.030593 -0.207698 129 0.000034 -0.030799 -0.210326 130 -0.000047 -0.031033 -0.209862 131 0.000029 -0.028838 -0.197090 132 0.000006 -0.028987 -0.196088 133 -0.727279 -5.637753 1.404708 ---------------------------------------- Tot 0.023797 -0.109557 -0.655085 ---------------------------------------- Max 6.021534 Res 0.475392 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 6.021534 constrained Stress-tensor-Voigt (kbar): -19.24 -21.59 -9.71 0.18 1.51 0.14 (Free)E + p*V (eV/cell) -117924.3346 Target enthalpy (eV/cell) -117980.0795 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.742 1.816 -0.018 1.744 1.699 1.756 -0.096 -0.082 -0.104 0.006 0.005 0.004 0.006 0.007 2 6.759 1.847 -0.028 1.667 1.909 1.624 -0.081 -0.140 -0.070 0.007 0.006 0.004 0.006 0.007 3 6.743 1.848 -0.027 1.640 1.896 1.646 -0.074 -0.137 -0.077 0.006 0.006 0.004 0.006 0.007 4 6.734 1.866 -0.031 1.623 1.863 1.665 -0.074 -0.133 -0.075 0.006 0.007 0.005 0.006 0.006 5 6.743 1.849 -0.027 1.640 1.897 1.645 -0.074 -0.137 -0.077 0.006 0.006 0.004 0.006 0.007 6 6.736 1.866 -0.032 1.625 1.865 1.665 -0.074 -0.133 -0.075 0.006 0.007 0.005 0.006 0.006 7 6.757 1.843 -0.027 1.635 1.920 1.651 -0.076 -0.141 -0.077 0.007 0.006 0.003 0.006 0.006 8 6.721 1.849 -0.024 1.624 1.879 1.648 -0.073 -0.133 -0.076 0.006 0.006 0.004 0.006 0.006 9 6.714 1.813 -0.013 1.730 1.700 1.725 -0.091 -0.083 -0.094 0.006 0.004 0.004 0.006 0.006 10 6.760 1.847 -0.028 1.666 1.910 1.625 -0.080 -0.140 -0.070 0.007 0.006 0.004 0.006 0.007 11 6.759 1.850 -0.029 1.660 1.898 1.637 -0.069 -0.136 -0.082 0.006 0.006 0.004 0.006 0.007 12 6.868 1.843 -0.043 1.893 1.727 1.760 -0.149 -0.093 -0.101 0.008 0.009 0.005 0.003 0.006 25 6.795 1.859 -0.041 1.763 1.740 1.745 -0.102 -0.104 -0.097 0.007 0.007 0.006 0.007 0.006 26 6.799 1.859 -0.041 1.750 1.760 1.745 -0.099 -0.109 -0.099 0.006 0.008 0.006 0.008 0.007 27 6.796 1.859 -0.041 1.763 1.741 1.745 -0.102 -0.105 -0.097 0.007 0.007 0.006 0.007 0.006 28 6.800 1.859 -0.041 1.750 1.761 1.746 -0.099 -0.109 -0.100 0.006 0.008 0.006 0.008 0.007 29 6.812 1.858 -0.043 1.781 1.735 1.758 -0.108 -0.102 -0.101 0.007 0.008 0.006 0.007 0.007 30 6.802 1.858 -0.041 1.754 1.744 1.763 -0.100 -0.106 -0.104 0.006 0.007 0.006 0.008 0.007 31 6.807 1.859 -0.042 1.752 1.766 1.748 -0.100 -0.111 -0.100 0.007 0.008 0.006 0.008 0.007 32 6.821 1.861 -0.045 1.775 1.732 1.777 -0.107 -0.099 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.807 1.859 -0.042 1.752 1.767 1.748 -0.100 -0.111 -0.100 0.007 0.008 0.006 0.008 0.007 34 6.821 1.861 -0.046 1.776 1.733 1.777 -0.107 -0.099 -0.108 0.007 0.008 0.006 0.008 0.007 35 6.805 1.860 -0.042 1.755 1.755 1.753 -0.101 -0.109 -0.100 0.007 0.008 0.005 0.008 0.007 36 6.806 1.860 -0.043 1.747 1.770 1.746 -0.100 -0.111 -0.098 0.007 0.008 0.006 0.008 0.007 49 6.815 1.854 -0.041 1.762 1.755 1.762 -0.103 -0.105 -0.103 0.007 0.008 0.006 0.007 0.006 50 6.820 1.855 -0.042 1.769 1.753 1.764 -0.105 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.829 1.854 -0.043 1.771 1.761 1.768 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.818 1.855 -0.041 1.768 1.754 1.761 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.830 1.854 -0.043 1.772 1.760 1.768 -0.107 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.819 1.855 -0.041 1.768 1.754 1.762 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.818 1.856 -0.042 1.761 1.758 1.764 -0.103 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 56 6.827 1.856 -0.043 1.767 1.763 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.817 1.855 -0.042 1.761 1.757 1.764 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 58 6.826 1.855 -0.043 1.766 1.762 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.822 1.856 -0.042 1.764 1.762 1.765 -0.104 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 60 6.833 1.855 -0.043 1.769 1.764 1.772 -0.106 -0.107 -0.107 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.176 0.387 0.213 1.970 1.980 1.971 1.982 1.962 0.008 0.007 0.009 0.006 0.008 0.230 0.230 0.211 14 11.145 0.326 0.250 1.954 1.973 1.964 1.975 1.952 0.010 0.009 0.011 0.009 0.011 0.233 0.235 0.234 15 11.174 0.384 0.213 1.970 1.980 1.971 1.981 1.962 0.009 0.008 0.009 0.007 0.008 0.230 0.229 0.213 16 11.146 0.326 0.250 1.954 1.973 1.964 1.975 1.952 0.010 0.009 0.011 0.009 0.011 0.233 0.235 0.234 17 11.168 0.331 0.269 1.978 1.971 1.970 1.981 1.963 0.007 0.009 0.008 0.006 0.004 0.227 0.234 0.211 18 11.159 0.354 0.240 1.958 1.983 1.969 1.974 1.965 0.008 0.005 0.009 0.009 0.009 0.198 0.233 0.244 19 11.145 0.324 0.246 1.951 1.975 1.965 1.975 1.963 0.010 0.008 0.010 0.008 0.010 0.233 0.234 0.232 20 11.168 0.332 0.275 1.975 1.978 1.966 1.972 1.978 0.004 0.007 0.009 0.008 0.005 0.214 0.225 0.221 21 11.144 0.323 0.246 1.951 1.975 1.965 1.975 1.963 0.010 0.008 0.010 0.008 0.010 0.233 0.234 0.232 22 11.172 0.335 0.272 1.975 1.977 1.966 1.972 1.978 0.004 0.007 0.009 0.008 0.005 0.216 0.226 0.221 23 11.135 0.326 0.244 1.956 1.974 1.961 1.974 1.955 0.011 0.009 0.011 0.009 0.011 0.232 0.232 0.230 24 11.158 0.330 0.248 1.964 1.974 1.967 1.976 1.947 0.010 0.009 0.010 0.008 0.010 0.234 0.234 0.237 37 11.195 0.386 0.210 1.976 1.980 1.975 1.979 1.972 0.006 0.005 0.007 0.006 0.006 0.230 0.224 0.232 38 11.175 0.353 0.227 1.973 1.979 1.972 1.979 1.973 0.006 0.005 0.008 0.005 0.006 0.232 0.225 0.231 39 11.166 0.326 0.242 1.975 1.979 1.972 1.978 1.973 0.005 0.005 0.006 0.005 0.006 0.229 0.230 0.234 40 11.184 0.362 0.224 1.973 1.979 1.972 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.234 0.226 0.230 41 11.168 0.328 0.241 1.975 1.979 1.972 1.978 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.230 0.234 42 11.184 0.362 0.223 1.974 1.979 1.972 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.234 0.226 0.230 43 11.182 0.363 0.222 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.006 0.006 0.229 0.224 0.235 44 11.174 0.331 0.242 1.975 1.979 1.972 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.230 0.232 45 11.179 0.354 0.227 1.974 1.979 1.973 1.978 1.976 0.006 0.005 0.007 0.006 0.006 0.227 0.226 0.236 46 11.157 0.310 0.250 1.975 1.978 1.972 1.979 1.975 0.006 0.005 0.006 0.005 0.005 0.232 0.229 0.230 47 11.181 0.361 0.223 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.006 0.006 0.229 0.224 0.235 48 11.172 0.327 0.244 1.974 1.979 1.972 1.979 1.973 0.006 0.005 0.007 0.005 0.006 0.233 0.230 0.232 61 11.167 0.326 0.239 1.976 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 62 11.171 0.325 0.242 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.231 0.233 63 11.167 0.325 0.240 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.232 64 11.160 0.317 0.244 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.230 0.227 0.232 65 11.167 0.326 0.240 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.232 66 11.160 0.318 0.244 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.230 0.226 0.232 67 11.172 0.338 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.229 0.229 68 11.177 0.342 0.232 1.975 1.980 1.973 1.979 1.976 0.006 0.005 0.007 0.005 0.006 0.231 0.230 0.231 69 11.176 0.343 0.230 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.230 70 11.172 0.341 0.231 1.976 1.979 1.973 1.979 1.976 0.006 0.005 0.007 0.005 0.006 0.230 0.228 0.231 71 11.175 0.343 0.231 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.230 72 11.172 0.341 0.232 1.976 1.980 1.973 1.979 1.976 0.006 0.005 0.007 0.005 0.006 0.230 0.228 0.231 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.169 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 1.936 0.456 0.041 0.222 0.213 0.235 0.073 0.066 0.103 0.128 0.087 0.083 0.098 0.130 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 316 MB siesta: ============================== Begin CG move = 22 ============================== outcoor: Atomic coordinates (fractional): 0.46320318 0.44117849 0.38605158 1 1 O 0.48401678 0.91946622 0.37623738 1 2 O 0.98630437 0.17333999 0.37548204 1 3 O 0.98471750 0.67116507 0.37894898 1 4 O 0.64910037 0.17331496 0.37559838 1 5 O 0.65073949 0.67129342 0.37890834 1 6 O 0.81781735 0.42136572 0.37521081 1 7 O 0.81777500 0.92452072 0.37459949 1 8 O 0.17038997 0.44074221 0.38616293 1 9 O 0.15143158 0.91944607 0.37635996 1 10 O 0.31768693 0.16988232 0.37617428 1 11 O 0.31755364 0.65342082 0.38163557 1 12 O 0.64715650 0.34013433 0.36774757 2 13 Zn 0.65136382 0.83672601 0.36571636 2 14 Zn 0.98901594 0.34044195 0.36786456 2 15 Zn 0.98418462 0.83674213 0.36574484 2 16 Zn 0.31789748 0.32911061 0.36467215 2 17 Zn 0.31766214 0.83856479 0.36754902 2 18 Zn 0.48531855 0.08649828 0.36504524 2 19 Zn 0.49582507 0.59777847 0.36083108 2 20 Zn 0.15011484 0.08633117 0.36508314 2 21 Zn 0.13947284 0.59835871 0.36067976 2 22 Zn 0.81773110 0.09124903 0.36491013 2 23 Zn 0.81766626 0.58905368 0.36608019 2 24 Zn 0.64669357 0.33189957 0.32412827 1 25 O 0.65019677 0.82807275 0.32240434 1 26 O 0.98885191 0.33208887 0.32422383 1 27 O 0.98523388 0.82801778 0.32242959 1 28 O 0.31759713 0.33168367 0.32315876 1 29 O 0.31768465 0.82578299 0.32444468 1 30 O 0.48403529 0.08043626 0.32168444 1 31 O 0.48437599 0.58056797 0.31929831 1 32 O 0.15148990 0.08030805 0.32174486 1 33 O 0.15108118 0.58049462 0.31923413 1 34 O 0.81759546 0.08159982 0.32172418 1 35 O 0.81762766 0.58084539 0.32240414 1 36 O 0.81774391 0.41167599 0.30998509 2 37 Zn 0.81773546 0.91284650 0.30942203 2 38 Zn 0.15034598 0.40985401 0.30805768 2 39 Zn 0.15256636 0.91208414 0.30950686 2 40 Zn 0.48501168 0.41008233 0.30807265 2 41 Zn 0.48282225 0.91214171 0.30952436 2 42 Zn 0.65073473 0.16443804 0.30840089 2 43 Zn 0.65595076 0.66391841 0.30729716 2 44 Zn 0.31770877 0.16250256 0.30795996 2 45 Zn 0.31781142 0.66846109 0.30671636 2 46 Zn 0.98468412 0.16450424 0.30857805 2 47 Zn 0.97914829 0.66385140 0.30737981 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31843377 0.51860547 0.39897970 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 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 -6.0404 D Electric field for dipole correction = 0.000000 0.000000 0.001670 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117980.6689 -117979.8951 -117979.9737 0.2237 -5.0422 Dipole moment in unit cell = 0.0000 0.0000 -28.3775 D Electric field for dipole correction = 0.000000 0.000000 0.007844 Ry/Bohr/e siesta: 2 -118046.1313 -117977.6717 -117977.7700 1.8801 -2.5578 Dipole moment in unit cell = 0.0000 0.0000 -6.3387 D Electric field for dipole correction = 0.000000 0.000000 0.001752 Ry/Bohr/e siesta: 3 -117980.6180 -117979.8941 -117979.9515 0.2178 -5.0242 Dipole moment in unit cell = 0.0000 0.0000 -6.4866 D Electric field for dipole correction = 0.000000 0.000000 0.001793 Ry/Bohr/e siesta: 4 -117980.5903 -117979.8970 -117979.9904 0.2100 -5.0175 Dipole moment in unit cell = 0.0000 0.0000 -6.7031 D Electric field for dipole correction = 0.000000 0.000000 0.001853 Ry/Bohr/e siesta: 5 -117980.5573 -117979.9075 -117979.9960 0.1914 -5.0055 Dipole moment in unit cell = 0.0000 0.0000 -6.6888 D Electric field for dipole correction = 0.000000 0.000000 0.001849 Ry/Bohr/e siesta: 6 -117980.5477 -117979.9181 -117980.0000 0.1851 -5.0116 Dipole moment in unit cell = 0.0000 0.0000 -6.7793 D Electric field for dipole correction = 0.000000 0.000000 0.001874 Ry/Bohr/e siesta: 7 -117980.5145 -117979.9857 -117980.0671 0.1320 -5.0269 Dipole moment in unit cell = 0.0000 0.0000 -6.8602 D Electric field for dipole correction = 0.000000 0.000000 0.001896 Ry/Bohr/e siesta: 8 -117980.5100 -117980.0040 -117980.0828 0.1200 -5.0233 Dipole moment in unit cell = 0.0000 0.0000 -7.2818 D Electric field for dipole correction = 0.000000 0.000000 0.002013 Ry/Bohr/e siesta: 9 -117980.5190 -117980.1174 -117980.1953 0.0474 -5.0030 Dipole moment in unit cell = 0.0000 0.0000 -7.2441 D Electric field for dipole correction = 0.000000 0.000000 0.002002 Ry/Bohr/e siesta: 10 -117980.5194 -117980.1273 -117980.2044 0.0422 -5.0110 Dipole moment in unit cell = 0.0000 0.0000 -7.1449 D Electric field for dipole correction = 0.000000 0.000000 0.001975 Ry/Bohr/e siesta: 11 -117980.5151 -117980.1964 -117980.2722 0.0287 -5.0280 Dipole moment in unit cell = 0.0000 0.0000 -7.0145 D Electric field for dipole correction = 0.000000 0.000000 0.001939 Ry/Bohr/e siesta: 12 -117980.5090 -117980.2236 -117980.3004 0.0245 -5.0425 Dipole moment in unit cell = 0.0000 0.0000 -6.9474 D Electric field for dipole correction = 0.000000 0.000000 0.001920 Ry/Bohr/e siesta: 13 -117980.5017 -117980.2699 -117980.3483 0.0188 -5.0505 Dipole moment in unit cell = 0.0000 0.0000 -6.8935 D Electric field for dipole correction = 0.000000 0.000000 0.001905 Ry/Bohr/e siesta: 14 -117980.4974 -117980.3019 -117980.3823 0.0218 -5.0536 Dipole moment in unit cell = 0.0000 0.0000 -6.9423 D Electric field for dipole correction = 0.000000 0.000000 0.001919 Ry/Bohr/e siesta: 15 -117980.4952 -117980.3510 -117980.4327 0.0142 -5.0396 Dipole moment in unit cell = 0.0000 0.0000 -6.9330 D Electric field for dipole correction = 0.000000 0.000000 0.001916 Ry/Bohr/e siesta: 16 -117980.4946 -117980.3640 -117980.4425 0.0117 -5.0396 Dipole moment in unit cell = 0.0000 0.0000 -6.9333 D Electric field for dipole correction = 0.000000 0.000000 0.001916 Ry/Bohr/e siesta: 17 -117980.4944 -117980.3933 -117980.4722 0.0102 -5.0319 Dipole moment in unit cell = 0.0000 0.0000 -6.9154 D Electric field for dipole correction = 0.000000 0.000000 0.001911 Ry/Bohr/e siesta: 18 -117980.4939 -117980.4012 -117980.4793 0.0074 -5.0325 Dipole moment in unit cell = 0.0000 0.0000 -6.9209 D Electric field for dipole correction = 0.000000 0.000000 0.001913 Ry/Bohr/e siesta: 19 -117980.4938 -117980.4111 -117980.4896 0.0114 -5.0291 Dipole moment in unit cell = 0.0000 0.0000 -6.9389 D Electric field for dipole correction = 0.000000 0.000000 0.001918 Ry/Bohr/e siesta: 20 -117980.4929 -117980.4361 -117980.5146 0.0051 -5.0222 Dipole moment in unit cell = 0.0000 0.0000 -6.9339 D Electric field for dipole correction = 0.000000 0.000000 0.001917 Ry/Bohr/e siesta: 21 -117980.4929 -117980.4378 -117980.5163 0.0037 -5.0230 Dipole moment in unit cell = 0.0000 0.0000 -6.9242 D Electric field for dipole correction = 0.000000 0.000000 0.001914 Ry/Bohr/e siesta: 22 -117980.4928 -117980.4439 -117980.5225 0.0040 -5.0237 Dipole moment in unit cell = 0.0000 0.0000 -6.9078 D Electric field for dipole correction = 0.000000 0.000000 0.001909 Ry/Bohr/e siesta: 23 -117980.4926 -117980.4496 -117980.5284 0.0020 -5.0260 Dipole moment in unit cell = 0.0000 0.0000 -6.8962 D Electric field for dipole correction = 0.000000 0.000000 0.001906 Ry/Bohr/e siesta: 24 -117980.4924 -117980.4555 -117980.5345 0.0026 -5.0276 Dipole moment in unit cell = 0.0000 0.0000 -6.9008 D Electric field for dipole correction = 0.000000 0.000000 0.001907 Ry/Bohr/e siesta: 25 -117980.4926 -117980.4569 -117980.5361 0.0013 -5.0275 Dipole moment in unit cell = 0.0000 0.0000 -6.9054 D Electric field for dipole correction = 0.000000 0.000000 0.001909 Ry/Bohr/e siesta: 26 -117980.4926 -117980.4611 -117980.5401 0.0009 -5.0273 Dipole moment in unit cell = 0.0000 0.0000 -6.9072 D Electric field for dipole correction = 0.000000 0.000000 0.001909 Ry/Bohr/e siesta: 27 -117980.4926 -117980.4649 -117980.5439 0.0011 -5.0275 Dipole moment in unit cell = 0.0000 0.0000 -6.9112 D Electric field for dipole correction = 0.000000 0.000000 0.001910 Ry/Bohr/e siesta: 28 -117980.4925 -117980.4750 -117980.5539 0.0010 -5.0270 Dipole moment in unit cell = 0.0000 0.0000 -6.9092 D Electric field for dipole correction = 0.000000 0.000000 0.001910 Ry/Bohr/e siesta: 29 -117980.4926 -117980.4777 -117980.5566 0.0008 -5.0275 Dipole moment in unit cell = 0.0000 0.0000 -6.9154 D Electric field for dipole correction = 0.000000 0.000000 0.001911 Ry/Bohr/e siesta: 30 -117980.4923 -117980.4848 -117980.5637 0.0005 -5.0281 Dipole moment in unit cell = 0.0000 0.0000 -6.9168 D Electric field for dipole correction = 0.000000 0.000000 0.001912 Ry/Bohr/e siesta: 31 -117980.4923 -117980.4845 -117980.5635 0.0005 -5.0280 Dipole moment in unit cell = 0.0000 0.0000 -6.9212 D Electric field for dipole correction = 0.000000 0.000000 0.001913 Ry/Bohr/e siesta: E_KS(eV) = -117980.4853 siesta: Atomic forces (eV/Ang): 1 0.165575 -0.327596 -0.378901 2 0.234607 0.068273 -0.129313 3 0.061055 -0.100113 0.013466 4 0.012405 0.016641 -0.522243 5 -0.066111 -0.097746 0.007917 6 -0.029771 -0.013148 -0.508172 7 -0.013362 0.118804 0.089599 8 -0.005248 -0.224930 -0.205668 9 0.230633 -0.120292 -0.337584 10 -0.235351 0.063385 -0.141436 11 0.004634 -0.523336 0.039576 12 0.002600 1.097217 -0.254338 13 0.242440 -0.089101 0.161057 14 0.107566 0.055092 0.281385 15 -0.161683 -0.059237 0.146682 16 -0.119734 0.046485 0.280903 17 -0.064962 0.282823 0.202308 18 0.007851 -0.307568 0.198766 19 -0.184042 -0.020415 0.360182 20 0.414937 -0.027449 0.006941 21 0.190927 -0.009989 0.361756 22 -0.360751 -0.177494 0.076190 23 -0.018112 -0.023554 0.334295 24 0.012413 0.187422 0.280196 25 0.112235 -0.031035 0.106399 26 0.014581 0.027677 0.091171 27 -0.132506 -0.037330 0.083675 28 -0.012307 0.043854 0.103179 29 0.024786 -0.003567 0.106660 30 -0.000913 0.134090 0.088430 31 0.008973 0.059978 0.095498 32 -0.078241 0.070114 0.848040 33 -0.004546 0.057669 0.085803 34 0.083489 0.077395 0.840348 35 -0.002122 0.065726 0.060299 36 -0.020798 -0.083264 0.146890 37 0.006926 0.002838 0.103264 38 0.000209 -0.012998 0.065385 39 0.131294 0.241836 0.113092 40 -0.107021 0.016771 0.026560 41 -0.132802 0.222896 0.124760 42 0.104968 0.002543 0.023636 43 -0.014627 0.007097 0.194850 44 -0.067567 -0.038704 0.154968 45 -0.006041 0.091517 0.130142 46 -0.023993 0.021650 0.330967 47 0.013373 0.017188 0.237006 48 0.065492 -0.036259 0.146078 49 -0.001002 -0.044953 0.487836 50 -0.001841 -0.046026 0.175833 51 0.039444 -0.042279 -0.250515 52 0.075381 -0.069445 0.271591 53 -0.037926 -0.042463 -0.248029 54 -0.072454 -0.076627 0.271284 55 -0.019793 0.091086 0.358402 56 0.018013 0.002051 -0.039535 57 0.013848 0.086886 0.308100 58 -0.023515 -0.007201 -0.124286 59 -0.000908 0.106664 0.242561 60 0.002658 0.061206 -0.321259 61 -0.008029 -0.006933 0.069704 62 -0.006127 -0.035052 -0.042163 63 0.036398 -0.011414 0.043929 64 0.038689 0.020946 -0.003810 65 -0.019738 -0.013797 0.051461 66 -0.025631 0.018807 0.010230 67 -0.003468 -0.070602 -0.208404 68 -0.001514 0.073880 -0.195587 69 -0.062421 -0.067600 -0.147711 70 -0.014862 0.044193 -0.087736 71 0.069474 -0.062000 -0.155295 72 0.019127 0.051159 -0.093532 73 0.000908 0.007131 -0.030342 74 -0.001085 0.006865 -0.008465 75 -0.002271 0.007401 -0.015974 76 -0.003117 0.005048 0.021168 77 0.005802 0.006665 -0.021133 78 0.009179 0.003234 0.011666 79 0.000775 0.012330 0.036588 80 0.000513 -0.014551 0.019595 81 0.007553 0.012185 0.017288 82 0.005163 -0.010214 0.017832 83 -0.005631 0.011776 0.024160 84 -0.004140 -0.012639 0.025144 85 -0.002750 0.031312 0.085291 86 -0.005792 0.043210 0.074358 87 -0.002365 0.034070 0.085734 88 -0.003827 0.046596 0.070471 89 0.002987 0.029381 0.091468 90 0.006643 0.042600 0.079920 91 -0.004771 -0.023609 -0.114449 92 -0.001947 -0.015835 -0.113043 93 0.000898 -0.021024 -0.110784 94 0.001173 -0.015329 -0.110507 95 0.002952 -0.026125 -0.122914 96 0.000239 -0.010980 -0.110091 97 0.000299 0.024358 0.159296 98 0.001088 0.018637 0.163423 99 0.000771 0.024124 0.157672 100 0.001779 0.019711 0.161591 101 -0.000552 0.023023 0.157569 102 -0.001214 0.019139 0.162095 103 0.002035 -0.016936 0.018724 104 0.002081 -0.020132 0.017198 105 -0.002265 -0.015837 0.019545 106 -0.001394 -0.018781 0.015535 107 0.000605 -0.014770 0.020580 108 0.000451 -0.018038 0.019044 109 0.000893 -0.170816 -0.170000 110 0.001087 -0.167898 -0.173640 111 -0.000992 -0.169853 -0.170238 112 -0.001123 -0.167308 -0.173180 113 -0.000965 -0.168922 -0.170621 114 -0.000882 -0.168642 -0.172292 115 -0.001512 0.067266 -0.204001 116 -0.001725 0.071853 -0.203718 117 0.000770 0.066921 -0.202869 118 -0.000114 0.070070 -0.204688 119 0.000444 0.064643 -0.205666 120 -0.000030 0.071672 -0.203711 121 -0.000408 0.067634 -0.342026 122 -0.000500 0.065736 -0.339090 123 0.000019 0.068511 -0.336879 124 0.000265 0.066775 -0.335958 125 0.000280 0.067027 -0.349956 126 0.000433 0.064409 -0.350426 127 -0.000053 -0.029875 -0.204880 128 -0.000042 -0.030537 -0.207199 129 0.000036 -0.030750 -0.209826 130 -0.000043 -0.030994 -0.209367 131 0.000031 -0.028752 -0.196578 132 0.000015 -0.028922 -0.195590 133 -0.374767 -1.128472 -1.013446 ---------------------------------------- Tot 0.037055 -0.642889 -0.526861 ---------------------------------------- Max 1.128472 Res 0.173399 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.128472 constrained Stress-tensor-Voigt (kbar): -18.33 -18.68 -9.31 0.08 0.43 0.08 (Free)E + p*V (eV/cell) -117929.4886 Target enthalpy (eV/cell) -117980.5643 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.732 1.817 -0.016 1.740 1.689 1.748 -0.093 -0.080 -0.101 0.006 0.005 0.004 0.006 0.007 2 6.740 1.850 -0.027 1.662 1.895 1.618 -0.078 -0.137 -0.071 0.006 0.006 0.004 0.006 0.006 3 6.739 1.849 -0.027 1.638 1.893 1.645 -0.073 -0.137 -0.077 0.006 0.006 0.004 0.006 0.007 4 6.729 1.869 -0.032 1.625 1.854 1.663 -0.075 -0.132 -0.074 0.006 0.007 0.005 0.006 0.006 5 6.740 1.849 -0.027 1.638 1.894 1.644 -0.073 -0.137 -0.078 0.006 0.006 0.004 0.006 0.007 6 6.731 1.868 -0.032 1.626 1.856 1.663 -0.075 -0.132 -0.074 0.006 0.007 0.005 0.006 0.006 7 6.754 1.844 -0.027 1.636 1.920 1.647 -0.078 -0.141 -0.075 0.007 0.006 0.003 0.006 0.006 8 6.723 1.850 -0.024 1.630 1.877 1.644 -0.074 -0.133 -0.075 0.006 0.006 0.004 0.006 0.006 9 6.718 1.815 -0.014 1.735 1.688 1.734 -0.091 -0.080 -0.096 0.006 0.004 0.004 0.006 0.007 10 6.740 1.850 -0.027 1.661 1.894 1.619 -0.078 -0.137 -0.071 0.006 0.006 0.004 0.006 0.006 11 6.750 1.853 -0.029 1.659 1.893 1.631 -0.070 -0.135 -0.080 0.006 0.006 0.004 0.006 0.007 12 6.787 1.829 -0.031 1.796 1.705 1.761 -0.119 -0.085 -0.098 0.008 0.008 0.004 0.003 0.006 25 6.791 1.859 -0.040 1.761 1.736 1.745 -0.102 -0.103 -0.097 0.006 0.007 0.006 0.007 0.006 26 6.801 1.859 -0.041 1.754 1.757 1.747 -0.101 -0.109 -0.100 0.006 0.008 0.006 0.008 0.007 27 6.791 1.859 -0.040 1.761 1.736 1.745 -0.102 -0.103 -0.097 0.006 0.007 0.006 0.007 0.006 28 6.801 1.859 -0.041 1.754 1.757 1.748 -0.101 -0.109 -0.100 0.006 0.008 0.006 0.008 0.007 29 6.809 1.858 -0.043 1.781 1.728 1.760 -0.107 -0.100 -0.102 0.007 0.008 0.006 0.007 0.006 30 6.800 1.858 -0.041 1.756 1.741 1.761 -0.100 -0.105 -0.103 0.006 0.007 0.006 0.008 0.007 31 6.806 1.859 -0.042 1.754 1.761 1.750 -0.101 -0.110 -0.100 0.007 0.008 0.005 0.008 0.006 32 6.813 1.860 -0.044 1.770 1.734 1.771 -0.105 -0.102 -0.105 0.007 0.008 0.005 0.008 0.007 33 6.806 1.859 -0.042 1.754 1.761 1.751 -0.101 -0.110 -0.100 0.007 0.008 0.005 0.008 0.007 34 6.813 1.860 -0.044 1.770 1.733 1.771 -0.105 -0.102 -0.105 0.007 0.008 0.005 0.008 0.007 35 6.804 1.860 -0.042 1.755 1.752 1.755 -0.101 -0.109 -0.100 0.007 0.008 0.005 0.008 0.006 36 6.804 1.859 -0.042 1.747 1.764 1.750 -0.100 -0.109 -0.099 0.007 0.008 0.006 0.007 0.006 49 6.816 1.854 -0.041 1.763 1.755 1.762 -0.103 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 50 6.821 1.855 -0.042 1.769 1.753 1.765 -0.105 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.835 1.854 -0.044 1.775 1.761 1.771 -0.108 -0.104 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.820 1.854 -0.042 1.769 1.754 1.763 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.835 1.854 -0.044 1.776 1.761 1.771 -0.108 -0.104 -0.108 0.007 0.008 0.006 0.008 0.007 54 6.820 1.855 -0.042 1.769 1.754 1.763 -0.105 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.819 1.856 -0.042 1.762 1.758 1.765 -0.103 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 56 6.830 1.856 -0.044 1.768 1.764 1.769 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 57 6.819 1.856 -0.042 1.762 1.757 1.765 -0.103 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 58 6.830 1.855 -0.044 1.769 1.764 1.770 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 59 6.824 1.856 -0.043 1.764 1.761 1.767 -0.104 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.838 1.855 -0.044 1.771 1.765 1.776 -0.108 -0.107 -0.108 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.763 1.768 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.831 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 75 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.764 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.768 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.818 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.041 1.766 1.748 1.769 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.766 1.747 1.769 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.818 1.855 -0.042 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.171 0.380 0.217 1.970 1.980 1.971 1.981 1.961 0.008 0.008 0.009 0.007 0.008 0.230 0.231 0.211 14 11.154 0.332 0.247 1.955 1.973 1.964 1.974 1.955 0.010 0.009 0.011 0.009 0.011 0.234 0.235 0.236 15 11.170 0.378 0.216 1.970 1.980 1.970 1.981 1.960 0.009 0.008 0.009 0.007 0.008 0.230 0.231 0.212 16 11.155 0.333 0.247 1.955 1.973 1.964 1.974 1.955 0.010 0.009 0.011 0.009 0.011 0.234 0.235 0.236 17 11.174 0.343 0.263 1.979 1.972 1.970 1.982 1.965 0.007 0.009 0.008 0.006 0.004 0.227 0.233 0.208 18 11.160 0.352 0.232 1.957 1.982 1.969 1.975 1.969 0.008 0.006 0.010 0.008 0.009 0.205 0.233 0.245 19 11.147 0.328 0.244 1.951 1.974 1.964 1.975 1.963 0.010 0.009 0.011 0.009 0.010 0.234 0.234 0.231 20 11.182 0.343 0.270 1.974 1.978 1.968 1.972 1.978 0.004 0.007 0.009 0.008 0.005 0.213 0.228 0.225 21 11.146 0.328 0.244 1.951 1.974 1.964 1.975 1.963 0.010 0.009 0.011 0.009 0.010 0.234 0.234 0.231 22 11.184 0.345 0.269 1.974 1.977 1.968 1.972 1.977 0.004 0.007 0.009 0.008 0.005 0.213 0.229 0.226 23 11.130 0.320 0.247 1.955 1.973 1.960 1.974 1.955 0.011 0.009 0.011 0.009 0.011 0.232 0.232 0.230 24 11.171 0.345 0.240 1.967 1.975 1.968 1.976 1.950 0.009 0.008 0.010 0.008 0.009 0.234 0.234 0.238 37 11.196 0.387 0.209 1.976 1.980 1.975 1.979 1.972 0.006 0.005 0.008 0.006 0.006 0.230 0.224 0.233 38 11.176 0.353 0.227 1.974 1.979 1.972 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.225 0.231 39 11.168 0.326 0.242 1.976 1.979 1.972 1.978 1.974 0.005 0.005 0.006 0.005 0.006 0.231 0.230 0.234 40 11.185 0.363 0.223 1.974 1.979 1.972 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.234 0.226 0.230 41 11.169 0.327 0.242 1.976 1.979 1.972 1.978 1.974 0.005 0.005 0.006 0.005 0.006 0.231 0.230 0.234 42 11.185 0.363 0.223 1.974 1.979 1.973 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.234 0.226 0.230 43 11.185 0.366 0.221 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.006 0.006 0.230 0.224 0.235 44 11.172 0.328 0.243 1.975 1.979 1.972 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.230 0.233 45 11.180 0.354 0.227 1.974 1.979 1.973 1.978 1.976 0.005 0.005 0.007 0.006 0.006 0.227 0.225 0.236 46 11.161 0.314 0.249 1.975 1.978 1.972 1.979 1.975 0.005 0.005 0.006 0.005 0.005 0.232 0.229 0.231 47 11.185 0.365 0.221 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.006 0.006 0.230 0.224 0.235 48 11.171 0.324 0.245 1.974 1.979 1.972 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.230 0.233 61 11.167 0.326 0.239 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.232 62 11.171 0.323 0.242 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.231 0.233 63 11.167 0.325 0.240 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.232 64 11.158 0.315 0.245 1.976 1.980 1.974 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.229 0.227 0.232 65 11.167 0.325 0.240 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.232 66 11.159 0.315 0.245 1.976 1.980 1.974 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.229 0.226 0.232 67 11.172 0.336 0.235 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.230 0.229 68 11.177 0.341 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.231 69 11.176 0.342 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.230 0.229 70 11.172 0.340 0.232 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 71 11.175 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.231 0.230 0.229 72 11.172 0.340 0.232 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.230 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.019 0.546 0.033 0.227 0.215 0.231 0.093 0.063 0.102 0.120 0.081 0.082 0.097 0.129 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 6. Mean atomic displacement = 0.0402 * Maximum dynamic memory allocated = 320 MB siesta: ============================== Begin CG move = 23 ============================== outcoor: Atomic coordinates (fractional): 0.46372754 0.43896006 0.38534011 1 1 O 0.48602157 0.91962427 0.37588435 1 2 O 0.98744574 0.17222116 0.37549049 1 3 O 0.98403086 0.67166785 0.37794508 1 4 O 0.64786771 0.17225393 0.37559568 1 5 O 0.65124108 0.67161688 0.37792739 1 6 O 0.81767683 0.42324218 0.37536428 1 7 O 0.81774727 0.92283822 0.37421915 1 8 O 0.17232813 0.43963476 0.38546025 1 9 O 0.14944330 0.91959429 0.37598634 1 10 O 0.31773716 0.16689993 0.37615365 1 11 O 0.31753682 0.65663785 0.38155691 1 12 O 0.64928141 0.33940224 0.36797692 2 13 Zn 0.65155725 0.83690791 0.36636499 2 14 Zn 0.98756539 0.33992235 0.36804847 2 15 Zn 0.98387740 0.83687946 0.36639441 2 16 Zn 0.31743490 0.33008294 0.36499513 2 17 Zn 0.31769496 0.83959233 0.36781016 2 18 Zn 0.48376493 0.08627329 0.36574173 2 19 Zn 0.49925839 0.59726282 0.36065926 2 20 Zn 0.15171073 0.08613880 0.36578787 2 21 Zn 0.13652367 0.59684014 0.36062218 2 22 Zn 0.81764909 0.09099167 0.36551368 2 23 Zn 0.81783076 0.59024167 0.36671939 2 24 Zn 0.64746226 0.33166792 0.32424985 1 25 O 0.65030706 0.82821770 0.32250894 1 26 O 0.98795161 0.33183320 0.32430192 1 27 O 0.98517187 0.82829269 0.32254960 1 28 O 0.31774442 0.33185996 0.32337329 1 29 O 0.31767001 0.82650984 0.32453271 1 30 O 0.48411229 0.08092016 0.32180289 1 31 O 0.48318370 0.58116450 0.32101919 1 32 O 0.15139047 0.08079252 0.32183550 1 33 O 0.15225246 0.58114983 0.32095006 1 34 O 0.81763404 0.08219210 0.32177252 1 35 O 0.81752932 0.58024833 0.32261003 1 36 O 0.81778978 0.41190328 0.31023171 2 37 Zn 0.81775101 0.91284567 0.30955149 2 38 Zn 0.15130796 0.41158217 0.30853801 2 39 Zn 0.15144716 0.91239328 0.30962127 2 40 Zn 0.48407362 0.41170887 0.30853271 2 41 Zn 0.48388694 0.91237107 0.30962109 2 42 Zn 0.65067126 0.16450555 0.30878411 2 43 Zn 0.65555035 0.66367179 0.30768051 2 44 Zn 0.31766731 0.16296968 0.30824052 2 45 Zn 0.31762283 0.66871101 0.30747548 2 46 Zn 0.98474491 0.16458903 0.30905105 2 47 Zn 0.97949660 0.66360745 0.30779563 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31613002 0.51261353 0.39690892 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 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 -8.3631 D Electric field for dipole correction = 0.000000 0.000000 0.002312 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.0306 -117981.1928 -117981.2718 0.1126 -4.7715 Dipole moment in unit cell = 0.0000 0.0000 8.7645 D Electric field for dipole correction = 0.000000 0.000000 -0.002423 Ry/Bohr/e siesta: 2 -118007.6737 -117978.8239 -117978.8952 0.8981 -3.2661 Dipole moment in unit cell = 0.0000 0.0000 -7.7380 D Electric field for dipole correction = 0.000000 0.000000 0.002139 Ry/Bohr/e siesta: 3 -117980.9015 -117981.1761 -117981.2572 0.1022 -4.8742 Dipole moment in unit cell = 0.0000 0.0000 -7.2484 D Electric field for dipole correction = 0.000000 0.000000 0.002003 Ry/Bohr/e siesta: 4 -117980.8653 -117981.1561 -117981.2285 0.0930 -4.9308 Dipole moment in unit cell = 0.0000 0.0000 -7.2578 D Electric field for dipole correction = 0.000000 0.000000 0.002006 Ry/Bohr/e siesta: 5 -117980.8622 -117981.1557 -117981.2345 0.0929 -4.9316 Dipole moment in unit cell = 0.0000 0.0000 -6.7331 D Electric field for dipole correction = 0.000000 0.000000 0.001861 Ry/Bohr/e siesta: 6 -117980.8150 -117981.1064 -117981.1845 0.0768 -5.0076 Dipole moment in unit cell = 0.0000 0.0000 -6.7537 D Electric field for dipole correction = 0.000000 0.000000 0.001867 Ry/Bohr/e siesta: 7 -117980.8110 -117981.1011 -117981.1817 0.0755 -5.0077 Dipole moment in unit cell = 0.0000 0.0000 -6.4208 D Electric field for dipole correction = 0.000000 0.000000 0.001775 Ry/Bohr/e siesta: 8 -117980.8066 -117980.9784 -117981.0584 0.0447 -5.0591 Dipole moment in unit cell = 0.0000 0.0000 -6.4900 D Electric field for dipole correction = 0.000000 0.000000 0.001794 Ry/Bohr/e siesta: 9 -117980.8000 -117980.9696 -117981.0556 0.0435 -5.0558 Dipole moment in unit cell = 0.0000 0.0000 -6.5777 D Electric field for dipole correction = 0.000000 0.000000 0.001818 Ry/Bohr/e siesta: 10 -117980.7899 -117980.9472 -117981.0327 0.0417 -5.0471 Dipole moment in unit cell = 0.0000 0.0000 -6.9596 D Electric field for dipole correction = 0.000000 0.000000 0.001924 Ry/Bohr/e siesta: 11 -117980.7828 -117980.8884 -117980.9741 0.0485 -4.9988 Dipole moment in unit cell = 0.0000 0.0000 -7.0763 D Electric field for dipole correction = 0.000000 0.000000 0.001956 Ry/Bohr/e siesta: 12 -117980.7884 -117980.7947 -117980.8768 0.0334 -4.9833 Dipole moment in unit cell = 0.0000 0.0000 -7.1579 D Electric field for dipole correction = 0.000000 0.000000 0.001978 Ry/Bohr/e siesta: 13 -117980.7892 -117980.7833 -117980.8637 0.0230 -4.9727 Dipole moment in unit cell = 0.0000 0.0000 -7.1494 D Electric field for dipole correction = 0.000000 0.000000 0.001976 Ry/Bohr/e siesta: 14 -117980.7853 -117980.7573 -117980.8382 0.0114 -4.9767 Dipole moment in unit cell = 0.0000 0.0000 -7.1130 D Electric field for dipole correction = 0.000000 0.000000 0.001966 Ry/Bohr/e siesta: 15 -117980.7833 -117980.7546 -117980.8349 0.0119 -4.9827 Dipole moment in unit cell = 0.0000 0.0000 -7.0051 D Electric field for dipole correction = 0.000000 0.000000 0.001936 Ry/Bohr/e siesta: 16 -117980.7761 -117980.7385 -117980.8189 0.0103 -5.0016 Dipole moment in unit cell = 0.0000 0.0000 -6.9457 D Electric field for dipole correction = 0.000000 0.000000 0.001920 Ry/Bohr/e siesta: 17 -117980.7751 -117980.7365 -117980.8168 0.0083 -5.0116 Dipole moment in unit cell = 0.0000 0.0000 -6.9429 D Electric field for dipole correction = 0.000000 0.000000 0.001919 Ry/Bohr/e siesta: 18 -117980.7749 -117980.7349 -117980.8154 0.0069 -5.0119 Dipole moment in unit cell = 0.0000 0.0000 -6.9488 D Electric field for dipole correction = 0.000000 0.000000 0.001921 Ry/Bohr/e siesta: 19 -117980.7751 -117980.7383 -117980.8185 0.0061 -5.0105 Dipole moment in unit cell = 0.0000 0.0000 -6.9438 D Electric field for dipole correction = 0.000000 0.000000 0.001919 Ry/Bohr/e siesta: 20 -117980.7748 -117980.7431 -117980.8229 0.0048 -5.0095 Dipole moment in unit cell = 0.0000 0.0000 -6.8510 D Electric field for dipole correction = 0.000000 0.000000 0.001894 Ry/Bohr/e siesta: 21 -117980.7740 -117980.7494 -117980.8292 0.0046 -5.0181 Dipole moment in unit cell = 0.0000 0.0000 -6.8777 D Electric field for dipole correction = 0.000000 0.000000 0.001901 Ry/Bohr/e siesta: 22 -117980.7742 -117980.7454 -117980.8263 0.0028 -5.0146 Dipole moment in unit cell = 0.0000 0.0000 -6.8492 D Electric field for dipole correction = 0.000000 0.000000 0.001893 Ry/Bohr/e siesta: 23 -117980.7741 -117980.7467 -117980.8271 0.0035 -5.0177 Dipole moment in unit cell = 0.0000 0.0000 -6.8561 D Electric field for dipole correction = 0.000000 0.000000 0.001895 Ry/Bohr/e siesta: 24 -117980.7741 -117980.7494 -117980.8302 0.0029 -5.0165 Dipole moment in unit cell = 0.0000 0.0000 -6.8417 D Electric field for dipole correction = 0.000000 0.000000 0.001891 Ry/Bohr/e siesta: 25 -117980.7740 -117980.7544 -117980.8351 0.0041 -5.0174 Dipole moment in unit cell = 0.0000 0.0000 -6.8367 D Electric field for dipole correction = 0.000000 0.000000 0.001890 Ry/Bohr/e siesta: 26 -117980.7741 -117980.7542 -117980.8350 0.0039 -5.0179 Dipole moment in unit cell = 0.0000 0.0000 -6.8312 D Electric field for dipole correction = 0.000000 0.000000 0.001888 Ry/Bohr/e siesta: 27 -117980.7739 -117980.7535 -117980.8344 0.0033 -5.0184 Dipole moment in unit cell = 0.0000 0.0000 -6.8457 D Electric field for dipole correction = 0.000000 0.000000 0.001892 Ry/Bohr/e siesta: 28 -117980.7739 -117980.7641 -117980.8452 0.0025 -5.0142 Dipole moment in unit cell = 0.0000 0.0000 -6.8275 D Electric field for dipole correction = 0.000000 0.000000 0.001887 Ry/Bohr/e siesta: 29 -117980.7739 -117980.7659 -117980.8468 0.0023 -5.0163 Dipole moment in unit cell = 0.0000 0.0000 -6.8177 D Electric field for dipole correction = 0.000000 0.000000 0.001884 Ry/Bohr/e siesta: 30 -117980.7738 -117980.7706 -117980.8517 0.0026 -5.0181 Dipole moment in unit cell = 0.0000 0.0000 -6.8439 D Electric field for dipole correction = 0.000000 0.000000 0.001892 Ry/Bohr/e siesta: 31 -117980.7738 -117980.7712 -117980.8525 0.0009 -5.0151 Dipole moment in unit cell = 0.0000 0.0000 -6.8312 D Electric field for dipole correction = 0.000000 0.000000 0.001888 Ry/Bohr/e siesta: 32 -117980.7736 -117980.7736 -117980.8546 0.0010 -5.0163 Dipole moment in unit cell = 0.0000 0.0000 -6.8286 D Electric field for dipole correction = 0.000000 0.000000 0.001887 Ry/Bohr/e siesta: 33 -117980.7737 -117980.7742 -117980.8553 0.0011 -5.0166 Dipole moment in unit cell = 0.0000 0.0000 -6.8286 D Electric field for dipole correction = 0.000000 0.000000 0.001887 Ry/Bohr/e siesta: 34 -117980.7736 -117980.7746 -117980.8558 0.0008 -5.0171 Dipole moment in unit cell = 0.0000 0.0000 -6.8337 D Electric field for dipole correction = 0.000000 0.000000 0.001889 Ry/Bohr/e siesta: 35 -117980.7735 -117980.7730 -117980.8543 0.0007 -5.0175 Dipole moment in unit cell = 0.0000 0.0000 -6.8348 D Electric field for dipole correction = 0.000000 0.000000 0.001889 Ry/Bohr/e siesta: 36 -117980.7735 -117980.7726 -117980.8539 0.0008 -5.0176 Dipole moment in unit cell = 0.0000 0.0000 -6.8336 D Electric field for dipole correction = 0.000000 0.000000 0.001889 Ry/Bohr/e siesta: 37 -117980.7735 -117980.7737 -117980.8550 0.0006 -5.0181 Dipole moment in unit cell = 0.0000 0.0000 -6.8373 D Electric field for dipole correction = 0.000000 0.000000 0.001890 Ry/Bohr/e siesta: 38 -117980.7735 -117980.7735 -117980.8548 0.0004 -5.0180 Dipole moment in unit cell = 0.0000 0.0000 -6.8369 D Electric field for dipole correction = 0.000000 0.000000 0.001890 Ry/Bohr/e siesta: E_KS(eV) = -117980.7735 siesta: Atomic forces (eV/Ang): 1 0.323149 -0.336017 -0.382344 2 -0.116072 0.017742 0.056937 3 -0.075285 0.087627 0.075119 4 -0.000899 0.012170 -0.010694 5 0.095414 0.020650 0.078634 6 0.109566 0.073042 0.025277 7 0.091412 -0.130913 0.192899 8 -0.007899 0.095426 -0.037456 9 -0.955453 -0.702662 -0.544121 10 0.106663 0.009223 0.045087 11 -0.014346 0.373200 0.118667 12 -0.006470 -0.208885 0.036095 13 0.183244 -0.120436 -0.017745 14 0.104003 0.034643 -0.063907 15 -0.327773 -0.177160 -0.025344 16 -0.085983 0.047098 -0.053844 17 0.097194 -0.939833 -0.206503 18 -0.003972 -0.466661 0.082478 19 0.206891 -0.074668 -0.091729 20 -0.044897 0.078214 0.611375 21 -0.209632 -0.074316 -0.104942 22 -0.057420 0.282860 0.543748 23 -0.006278 -0.124374 0.094957 24 -0.039944 -0.023625 0.134511 25 -0.050874 0.097673 0.083252 26 0.031023 -0.026657 0.114482 27 0.067462 0.116402 0.107820 28 -0.038556 -0.030273 0.119771 29 -0.015433 0.010927 0.179565 30 0.000312 0.239482 0.080649 31 -0.039912 0.003741 0.143812 32 -0.002937 -0.060469 -0.253776 33 0.052389 0.008129 0.155557 34 -0.017895 -0.078194 -0.206308 35 -0.017801 -0.045400 0.171123 36 -0.009519 0.020419 0.121874 37 -0.022521 -0.050147 0.044997 38 -0.001970 0.046009 0.027820 39 -0.131598 0.034856 0.058650 40 0.068082 0.014900 -0.010976 41 0.147559 0.011404 0.087881 42 -0.058969 0.023315 0.003040 43 -0.008527 0.014558 0.095227 44 -0.111572 -0.020091 -0.042941 45 0.011315 -0.011727 0.096432 46 0.024577 0.049416 -0.137110 47 0.010069 0.019004 0.023220 48 0.101374 0.002450 -0.043940 49 -0.001683 -0.028844 0.523691 50 -0.003027 -0.059915 0.202485 51 0.046444 0.008055 0.027081 52 0.070255 -0.079201 0.287825 53 -0.043842 0.006666 0.021088 54 -0.066008 -0.084678 0.284248 55 -0.026387 0.086238 0.415653 56 -0.015213 -0.029716 0.150267 57 0.018400 0.083008 0.382666 58 0.009525 -0.040256 0.084720 59 0.001183 0.113778 0.305085 60 0.001943 0.008865 0.094156 61 -0.003189 0.022009 0.119776 62 -0.005505 -0.054186 -0.003728 63 0.044661 0.008947 0.087595 64 0.033667 0.024667 -0.016709 65 -0.033037 0.007769 0.097971 66 -0.021925 0.021705 -0.004422 67 -0.004818 -0.093532 -0.174277 68 -0.002976 0.079735 -0.149170 69 -0.076249 -0.094800 -0.093890 70 -0.013316 0.054377 -0.060378 71 0.084762 -0.084253 -0.103588 72 0.019113 0.061289 -0.067376 73 0.000112 0.001940 -0.053384 74 -0.001301 0.013382 -0.017009 75 -0.004059 0.003796 -0.036089 76 -0.003415 0.007443 0.012190 77 0.008454 0.002802 -0.042820 78 0.009583 0.005771 0.001986 79 0.001091 0.016023 0.027345 80 0.000882 -0.018100 0.012027 81 0.011317 0.017387 -0.000100 82 0.004581 -0.014504 0.009367 83 -0.009637 0.016261 0.008334 84 -0.003869 -0.016903 0.017090 85 -0.003302 0.030114 0.100264 86 -0.005698 0.042876 0.079043 87 -0.002860 0.031191 0.096712 88 -0.004138 0.046149 0.076303 89 0.004041 0.027864 0.105087 90 0.006844 0.042232 0.084356 91 -0.007023 -0.026264 -0.108266 92 -0.002334 -0.010869 -0.106069 93 0.001438 -0.024789 -0.101843 94 0.001348 -0.010099 -0.103685 95 0.004644 -0.028805 -0.117102 96 0.000446 -0.006460 -0.103513 97 0.000392 0.024868 0.155214 98 0.001135 0.018719 0.161419 99 0.000831 0.024159 0.153079 100 0.001838 0.019732 0.159322 101 -0.000719 0.023118 0.153195 102 -0.001353 0.019125 0.159949 103 0.001949 -0.015908 0.015781 104 0.002020 -0.020852 0.014328 105 -0.002537 -0.014873 0.016704 106 -0.001451 -0.019304 0.013011 107 0.000997 -0.013802 0.017563 108 0.000542 -0.018656 0.016372 109 0.000980 -0.170813 -0.168221 110 0.001126 -0.168683 -0.172975 111 -0.001143 -0.169889 -0.168360 112 -0.001223 -0.168155 -0.172457 113 -0.000882 -0.168939 -0.168731 114 -0.000821 -0.169402 -0.171593 115 -0.001515 0.067168 -0.202784 116 -0.001821 0.072242 -0.203190 117 0.000858 0.066845 -0.201771 118 0.000047 0.070473 -0.204213 119 0.000366 0.064595 -0.204845 120 -0.000084 0.072004 -0.203283 121 -0.000429 0.067814 -0.342056 122 -0.000508 0.065851 -0.338835 123 -0.000005 0.068725 -0.336964 124 0.000256 0.066862 -0.335781 125 0.000305 0.067185 -0.349998 126 0.000453 0.064530 -0.350207 127 -0.000050 -0.029902 -0.205430 128 -0.000044 -0.030620 -0.207680 129 0.000034 -0.030776 -0.210372 130 -0.000045 -0.031086 -0.209846 131 0.000028 -0.028786 -0.197129 132 0.000017 -0.029011 -0.196072 133 0.651956 1.114833 -0.218258 ---------------------------------------- Tot 0.022716 -1.012370 -0.876845 ---------------------------------------- Max 1.114833 Res 0.158575 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.114833 constrained Stress-tensor-Voigt (kbar): -20.06 -19.28 -9.63 -0.17 -0.49 -0.14 (Free)E + p*V (eV/cell) -117926.8541 Target enthalpy (eV/cell) -117980.8548 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.746 1.819 -0.019 1.742 1.708 1.746 -0.093 -0.082 -0.104 0.007 0.004 0.004 0.007 0.007 2 6.751 1.847 -0.027 1.665 1.904 1.624 -0.079 -0.139 -0.073 0.007 0.006 0.004 0.006 0.007 3 6.746 1.847 -0.027 1.639 1.903 1.646 -0.074 -0.138 -0.078 0.006 0.006 0.004 0.006 0.007 4 6.755 1.860 -0.032 1.636 1.880 1.668 -0.077 -0.136 -0.075 0.006 0.007 0.005 0.006 0.006 5 6.746 1.848 -0.027 1.639 1.902 1.646 -0.074 -0.138 -0.078 0.006 0.006 0.004 0.006 0.007 6 6.755 1.860 -0.032 1.636 1.880 1.668 -0.077 -0.135 -0.075 0.006 0.007 0.005 0.006 0.006 7 6.762 1.842 -0.027 1.642 1.926 1.648 -0.078 -0.142 -0.076 0.007 0.006 0.003 0.006 0.006 8 6.736 1.847 -0.025 1.636 1.893 1.643 -0.076 -0.135 -0.075 0.007 0.006 0.004 0.006 0.007 9 6.765 1.821 -0.022 1.750 1.710 1.766 -0.097 -0.083 -0.111 0.007 0.005 0.004 0.007 0.007 10 6.751 1.847 -0.027 1.665 1.904 1.623 -0.079 -0.139 -0.073 0.007 0.006 0.004 0.006 0.007 11 6.762 1.849 -0.030 1.663 1.907 1.634 -0.075 -0.138 -0.078 0.006 0.006 0.004 0.006 0.007 12 6.750 1.818 -0.021 1.741 1.711 1.751 -0.103 -0.082 -0.094 0.008 0.008 0.004 0.003 0.006 25 6.790 1.858 -0.040 1.759 1.737 1.746 -0.101 -0.103 -0.098 0.006 0.007 0.006 0.007 0.006 26 6.798 1.859 -0.041 1.750 1.758 1.745 -0.099 -0.109 -0.099 0.006 0.008 0.006 0.008 0.007 27 6.791 1.858 -0.040 1.759 1.737 1.746 -0.102 -0.103 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.798 1.859 -0.041 1.750 1.758 1.745 -0.099 -0.109 -0.099 0.006 0.008 0.006 0.008 0.007 29 6.811 1.858 -0.043 1.780 1.731 1.761 -0.107 -0.101 -0.102 0.007 0.008 0.006 0.007 0.007 30 6.799 1.858 -0.041 1.754 1.742 1.760 -0.099 -0.106 -0.103 0.006 0.007 0.006 0.008 0.006 31 6.802 1.859 -0.041 1.751 1.761 1.746 -0.100 -0.110 -0.099 0.007 0.008 0.006 0.008 0.007 32 6.826 1.860 -0.046 1.778 1.733 1.780 -0.108 -0.098 -0.109 0.007 0.008 0.006 0.008 0.007 33 6.803 1.859 -0.042 1.751 1.762 1.746 -0.100 -0.110 -0.099 0.007 0.008 0.006 0.008 0.007 34 6.826 1.861 -0.046 1.778 1.733 1.781 -0.108 -0.098 -0.109 0.007 0.008 0.006 0.008 0.007 35 6.802 1.860 -0.042 1.753 1.755 1.750 -0.101 -0.109 -0.099 0.007 0.008 0.005 0.008 0.007 36 6.802 1.860 -0.042 1.745 1.768 1.745 -0.099 -0.110 -0.098 0.007 0.008 0.006 0.007 0.006 49 6.814 1.855 -0.041 1.761 1.755 1.761 -0.103 -0.105 -0.103 0.007 0.008 0.006 0.007 0.006 50 6.819 1.855 -0.041 1.769 1.752 1.764 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.830 1.854 -0.043 1.773 1.758 1.770 -0.107 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.818 1.855 -0.041 1.768 1.753 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.831 1.854 -0.043 1.773 1.758 1.770 -0.107 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 54 6.819 1.855 -0.042 1.768 1.753 1.762 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.816 1.856 -0.041 1.759 1.758 1.763 -0.102 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 56 6.826 1.856 -0.043 1.767 1.761 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.815 1.855 -0.041 1.759 1.757 1.762 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.826 1.856 -0.043 1.767 1.761 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.821 1.856 -0.042 1.762 1.761 1.765 -0.104 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 60 6.830 1.855 -0.043 1.768 1.762 1.771 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.770 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.169 0.378 0.217 1.970 1.980 1.971 1.982 1.961 0.008 0.007 0.009 0.006 0.008 0.230 0.231 0.209 14 11.135 0.316 0.255 1.952 1.974 1.962 1.974 1.952 0.011 0.009 0.011 0.009 0.011 0.231 0.235 0.234 15 11.172 0.382 0.215 1.971 1.980 1.971 1.982 1.962 0.008 0.007 0.009 0.006 0.008 0.230 0.231 0.209 16 11.135 0.316 0.255 1.951 1.974 1.962 1.974 1.952 0.011 0.009 0.011 0.009 0.011 0.231 0.235 0.233 17 11.162 0.328 0.272 1.979 1.972 1.970 1.982 1.966 0.007 0.008 0.008 0.006 0.005 0.223 0.231 0.205 18 11.154 0.352 0.230 1.958 1.982 1.968 1.975 1.968 0.008 0.006 0.010 0.008 0.009 0.205 0.231 0.242 19 11.136 0.317 0.250 1.949 1.974 1.963 1.975 1.961 0.010 0.009 0.011 0.009 0.011 0.233 0.235 0.230 20 11.154 0.308 0.288 1.972 1.977 1.965 1.971 1.977 0.004 0.007 0.008 0.008 0.005 0.211 0.227 0.225 21 11.137 0.317 0.250 1.949 1.974 1.963 1.975 1.961 0.010 0.008 0.011 0.009 0.010 0.233 0.236 0.230 22 11.154 0.306 0.289 1.972 1.977 1.965 1.972 1.977 0.004 0.007 0.008 0.008 0.005 0.210 0.227 0.225 23 11.133 0.327 0.243 1.955 1.975 1.961 1.975 1.955 0.011 0.009 0.011 0.009 0.011 0.230 0.232 0.229 24 11.155 0.326 0.248 1.965 1.976 1.967 1.976 1.949 0.009 0.008 0.010 0.007 0.009 0.233 0.235 0.235 37 11.194 0.385 0.211 1.976 1.979 1.975 1.979 1.972 0.006 0.005 0.007 0.006 0.006 0.230 0.224 0.234 38 11.176 0.355 0.226 1.973 1.979 1.971 1.979 1.974 0.006 0.005 0.008 0.005 0.007 0.233 0.224 0.231 39 11.175 0.339 0.235 1.976 1.979 1.972 1.978 1.975 0.005 0.005 0.006 0.005 0.006 0.229 0.230 0.234 40 11.184 0.364 0.222 1.973 1.979 1.972 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.235 0.225 0.230 41 11.175 0.339 0.235 1.976 1.979 1.972 1.978 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.230 0.234 42 11.184 0.364 0.222 1.974 1.979 1.972 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.235 0.225 0.230 43 11.183 0.365 0.221 1.974 1.979 1.972 1.978 1.975 0.006 0.005 0.007 0.006 0.006 0.230 0.224 0.235 44 11.179 0.339 0.238 1.975 1.979 1.972 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.229 0.232 45 11.179 0.357 0.225 1.974 1.979 1.973 1.978 1.976 0.006 0.005 0.007 0.006 0.006 0.226 0.225 0.236 46 11.165 0.325 0.242 1.976 1.978 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.005 0.233 0.228 0.229 47 11.182 0.364 0.222 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.229 0.224 0.235 48 11.177 0.337 0.239 1.975 1.979 1.972 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.230 0.232 61 11.167 0.327 0.239 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.227 0.233 62 11.171 0.325 0.241 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.231 0.232 63 11.167 0.326 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.232 64 11.162 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.230 0.228 0.232 65 11.168 0.327 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.232 66 11.162 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.230 0.228 0.232 67 11.172 0.338 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.229 0.228 68 11.177 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.230 0.231 69 11.176 0.344 0.230 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.229 70 11.173 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 71 11.175 0.343 0.230 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.232 0.229 0.229 72 11.172 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.229 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.229 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.034 0.513 0.035 0.223 0.224 0.223 0.106 0.071 0.098 0.127 0.090 0.081 0.104 0.140 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 326 MB siesta: ============================== Begin CG move = 24 ============================== outcoor: Atomic coordinates (fractional): 0.46364348 0.43931570 0.38545417 1 1 O 0.48570018 0.91959893 0.37594095 1 2 O 0.98726277 0.17240052 0.37548913 1 3 O 0.98414093 0.67158725 0.37810601 1 4 O 0.64806532 0.17242402 0.37559611 1 5 O 0.65116067 0.67156503 0.37808465 1 6 O 0.81769935 0.42294136 0.37533968 1 7 O 0.81775172 0.92310794 0.37428012 1 8 O 0.17201742 0.43981230 0.38557290 1 9 O 0.14976205 0.91957053 0.37604624 1 10 O 0.31772911 0.16737805 0.37615696 1 11 O 0.31753952 0.65612212 0.38156952 1 12 O 0.64894076 0.33951961 0.36794016 2 13 Zn 0.65152624 0.83687875 0.36626101 2 14 Zn 0.98779793 0.34000565 0.36801899 2 15 Zn 0.98392666 0.83685744 0.36629028 2 16 Zn 0.31750906 0.32992706 0.36494335 2 17 Zn 0.31768970 0.83942760 0.36776830 2 18 Zn 0.48401400 0.08630936 0.36563008 2 19 Zn 0.49870799 0.59734548 0.36068681 2 20 Zn 0.15145489 0.08616964 0.36567489 2 21 Zn 0.13699645 0.59708358 0.36063141 2 22 Zn 0.81766224 0.09103293 0.36541692 2 23 Zn 0.81780439 0.59005122 0.36661692 2 24 Zn 0.64733903 0.33170506 0.32423036 1 25 O 0.65028938 0.82819446 0.32249217 1 26 O 0.98809594 0.33187418 0.32428940 1 27 O 0.98518181 0.82824862 0.32253036 1 28 O 0.31772081 0.33183170 0.32333890 1 29 O 0.31767236 0.82639332 0.32451860 1 30 O 0.48409995 0.08084259 0.32178390 1 31 O 0.48337484 0.58106887 0.32074331 1 32 O 0.15140641 0.08071486 0.32182097 1 33 O 0.15206469 0.58104479 0.32067498 1 34 O 0.81762785 0.08209715 0.32176477 1 35 O 0.81754509 0.58034405 0.32257702 1 36 O 0.81778242 0.41186684 0.31019218 2 37 Zn 0.81774852 0.91284580 0.30953074 2 38 Zn 0.15115374 0.41130513 0.30846101 2 39 Zn 0.15162658 0.91234372 0.30960293 2 40 Zn 0.48422400 0.41144811 0.30845896 2 41 Zn 0.48371626 0.91233430 0.30960558 2 42 Zn 0.65068144 0.16449473 0.30872267 2 43 Zn 0.65561454 0.66371133 0.30761906 2 44 Zn 0.31767396 0.16289480 0.30819554 2 45 Zn 0.31765306 0.66867094 0.30735378 2 46 Zn 0.98473516 0.16457544 0.30897522 2 47 Zn 0.97944077 0.66364656 0.30772897 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31649934 0.51357410 0.39724089 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 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 -6.5552 D Electric field for dipole correction = 0.000000 0.000000 0.001812 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117980.7942 -117980.6913 -117980.7726 0.0224 -5.0507 Dipole moment in unit cell = 0.0000 0.0000 -17.6771 D Electric field for dipole correction = 0.000000 0.000000 0.004886 Ry/Bohr/e siesta: 2 -117987.8453 -117980.1020 -117980.1900 1.5205 -3.1866 Dipole moment in unit cell = 0.0000 0.0000 -6.7669 D Electric field for dipole correction = 0.000000 0.000000 0.001870 Ry/Bohr/e siesta: 3 -117980.7856 -117980.6892 -117980.7560 0.0217 -5.0320 Dipole moment in unit cell = 0.0000 0.0000 -6.8197 D Electric field for dipole correction = 0.000000 0.000000 0.001885 Ry/Bohr/e siesta: 4 -117980.7854 -117980.6894 -117980.7731 0.0213 -5.0265 Dipole moment in unit cell = 0.0000 0.0000 -6.8648 D Electric field for dipole correction = 0.000000 0.000000 0.001897 Ry/Bohr/e siesta: 5 -117980.7852 -117980.6919 -117980.7745 0.0204 -5.0212 Dipole moment in unit cell = 0.0000 0.0000 -6.8252 D Electric field for dipole correction = 0.000000 0.000000 0.001887 Ry/Bohr/e siesta: 6 -117980.7845 -117980.6978 -117980.7792 0.0193 -5.0248 Dipole moment in unit cell = 0.0000 0.0000 -6.8859 D Electric field for dipole correction = 0.000000 0.000000 0.001903 Ry/Bohr/e siesta: 7 -117980.7841 -117980.7169 -117980.7987 0.0148 -5.0169 Dipole moment in unit cell = 0.0000 0.0000 -6.9405 D Electric field for dipole correction = 0.000000 0.000000 0.001918 Ry/Bohr/e siesta: 8 -117980.7847 -117980.7319 -117980.8125 0.0110 -5.0101 Dipole moment in unit cell = 0.0000 0.0000 -6.8864 D Electric field for dipole correction = 0.000000 0.000000 0.001903 Ry/Bohr/e siesta: 9 -117980.7848 -117980.7514 -117980.8312 0.0067 -5.0163 Dipole moment in unit cell = 0.0000 0.0000 -6.8611 D Electric field for dipole correction = 0.000000 0.000000 0.001896 Ry/Bohr/e siesta: 10 -117980.7845 -117980.7572 -117980.8373 0.0055 -5.0192 Dipole moment in unit cell = 0.0000 0.0000 -6.8233 D Electric field for dipole correction = 0.000000 0.000000 0.001886 Ry/Bohr/e siesta: 11 -117980.7841 -117980.7690 -117980.8496 0.0030 -5.0239 Dipole moment in unit cell = 0.0000 0.0000 -6.8233 D Electric field for dipole correction = 0.000000 0.000000 0.001886 Ry/Bohr/e siesta: 12 -117980.7841 -117980.7713 -117980.8526 0.0026 -5.0237 Dipole moment in unit cell = 0.0000 0.0000 -6.8340 D Electric field for dipole correction = 0.000000 0.000000 0.001889 Ry/Bohr/e siesta: 13 -117980.7839 -117980.7824 -117980.8636 0.0017 -5.0204 Dipole moment in unit cell = 0.0000 0.0000 -6.8362 D Electric field for dipole correction = 0.000000 0.000000 0.001890 Ry/Bohr/e siesta: 14 -117980.7838 -117980.7825 -117980.8634 0.0014 -5.0202 Dipole moment in unit cell = 0.0000 0.0000 -6.8511 D Electric field for dipole correction = 0.000000 0.000000 0.001894 Ry/Bohr/e siesta: 15 -117980.7837 -117980.7833 -117980.8642 0.0009 -5.0185 Dipole moment in unit cell = 0.0000 0.0000 -6.8550 D Electric field for dipole correction = 0.000000 0.000000 0.001895 Ry/Bohr/e siesta: 16 -117980.7838 -117980.7835 -117980.8643 0.0007 -5.0181 Dipole moment in unit cell = 0.0000 0.0000 -6.8531 D Electric field for dipole correction = 0.000000 0.000000 0.001894 Ry/Bohr/e siesta: 17 -117980.7836 -117980.7836 -117980.8644 0.0005 -5.0187 Dipole moment in unit cell = 0.0000 0.0000 -6.8484 D Electric field for dipole correction = 0.000000 0.000000 0.001893 Ry/Bohr/e siesta: 18 -117980.7836 -117980.7834 -117980.8642 0.0005 -5.0195 Dipole moment in unit cell = 0.0000 0.0000 -6.8529 D Electric field for dipole correction = 0.000000 0.000000 0.001894 Ry/Bohr/e siesta: 19 -117980.7836 -117980.7837 -117980.8646 0.0002 -5.0196 Dipole moment in unit cell = 0.0000 0.0000 -6.8511 D Electric field for dipole correction = 0.000000 0.000000 0.001894 Ry/Bohr/e siesta: E_KS(eV) = -117980.7838 siesta: Atomic forces (eV/Ang): 1 0.295757 -0.334733 -0.381048 2 -0.057592 0.024851 0.027360 3 -0.053237 0.056459 0.065847 4 0.002206 0.010574 -0.096902 5 0.069520 0.000645 0.067998 6 0.083863 0.055609 -0.064613 7 0.074908 -0.092796 0.176662 8 -0.007393 0.041315 -0.065928 9 -0.721238 -0.590756 -0.495789 10 0.049927 0.016296 0.014394 11 -0.010831 0.233789 0.101492 12 -0.003331 -0.025661 0.000638 13 0.206577 -0.119691 0.007988 14 0.107085 0.038723 -0.046308 15 -0.310856 -0.159104 -0.001349 16 -0.093724 0.048456 -0.037568 17 0.077155 -0.739124 -0.127024 18 -0.003203 -0.445297 0.102798 19 0.139656 -0.064437 -0.010897 20 -0.008415 0.064067 0.494039 21 -0.138319 -0.066910 -0.021094 22 -0.065346 0.205427 0.442768 23 -0.009777 -0.106919 0.146302 24 -0.032125 0.004400 0.138122 25 -0.025535 0.077190 0.085542 26 0.028267 -0.017650 0.112434 27 0.035874 0.092071 0.102309 28 -0.034044 -0.018102 0.118314 29 -0.009103 0.008172 0.167754 30 0.000133 0.223093 0.081697 31 -0.031353 0.012897 0.138025 32 -0.007874 -0.036554 -0.064397 33 0.042542 0.016228 0.145938 34 -0.007238 -0.050173 -0.030961 35 -0.015250 -0.027803 0.154469 36 -0.010930 0.003272 0.126573 37 -0.019096 -0.039394 0.046459 38 -0.001777 0.037624 0.032066 39 -0.090173 0.073886 0.067092 40 0.042053 0.012346 -0.005540 41 0.095776 0.049021 0.096257 42 -0.030669 0.017700 0.006895 43 -0.008530 0.018073 0.119217 44 -0.099427 -0.026513 -0.022062 45 0.007016 0.001489 0.113812 46 0.015678 0.050144 -0.061237 47 0.010529 0.018622 0.055545 48 0.094494 -0.005587 -0.026171 49 -0.001573 -0.031056 0.519391 50 -0.002869 -0.058048 0.199093 51 0.045170 0.000254 -0.013964 52 0.071138 -0.077968 0.286128 53 -0.042740 -0.000889 -0.018723 54 -0.067036 -0.083699 0.283114 55 -0.025370 0.086816 0.408462 56 -0.010163 -0.024964 0.122312 57 0.017675 0.083437 0.373013 58 0.004486 -0.035195 0.054054 59 0.000880 0.112537 0.296441 60 0.002107 0.016727 0.035286 61 -0.003926 0.017709 0.110911 62 -0.005584 -0.051184 -0.010881 63 0.043449 0.005879 0.079486 64 0.034400 0.023969 -0.016196 65 -0.031082 0.004516 0.089465 66 -0.022456 0.021127 -0.003608 67 -0.004607 -0.090041 -0.180882 68 -0.002749 0.078660 -0.157572 69 -0.074059 -0.090612 -0.103664 70 -0.013567 0.052960 -0.066079 71 0.082353 -0.080860 -0.112964 72 0.019132 0.059904 -0.072910 73 0.000236 0.002683 -0.048612 74 -0.001258 0.012440 -0.014279 75 -0.003770 0.004285 -0.031770 76 -0.003441 0.007176 0.014998 77 0.008073 0.003311 -0.038247 78 0.009565 0.005459 0.004897 79 0.001069 0.015542 0.030017 80 0.000822 -0.017714 0.014546 81 0.010723 0.016628 0.003786 82 0.004673 -0.014007 0.012014 83 -0.008997 0.015622 0.011994 84 -0.003937 -0.016403 0.019681 85 -0.003215 0.030332 0.097107 86 -0.005710 0.042854 0.077389 87 -0.002784 0.031684 0.094191 88 -0.004096 0.046164 0.074492 89 0.003873 0.028132 0.102137 90 0.006807 0.042221 0.082736 91 -0.006684 -0.025918 -0.110021 92 -0.002265 -0.011463 -0.108020 93 0.001360 -0.024306 -0.104056 94 0.001326 -0.010752 -0.105610 95 0.004385 -0.028468 -0.118803 96 0.000406 -0.006988 -0.105400 97 0.000384 0.024786 0.156247 98 0.001128 0.018710 0.162184 99 0.000827 0.024158 0.154198 100 0.001814 0.019737 0.160129 101 -0.000687 0.023094 0.154248 102 -0.001354 0.019143 0.160755 103 0.001963 -0.016115 0.016588 104 0.002020 -0.020838 0.015177 105 -0.002507 -0.015069 0.017506 106 -0.001414 -0.019343 0.013798 107 0.000928 -0.013982 0.018391 108 0.000547 -0.018666 0.017196 109 0.000971 -0.170697 -0.168519 110 0.001135 -0.168462 -0.173130 111 -0.001131 -0.169766 -0.168670 112 -0.001215 -0.167928 -0.172615 113 -0.000892 -0.168814 -0.169054 114 -0.000831 -0.169189 -0.171751 115 -0.001523 0.067178 -0.202931 116 -0.001810 0.072197 -0.203249 117 0.000851 0.066847 -0.201902 118 0.000030 0.070423 -0.204264 119 0.000381 0.064588 -0.204934 120 -0.000072 0.071967 -0.203331 121 -0.000425 0.067765 -0.341920 122 -0.000497 0.065809 -0.338752 123 -0.000004 0.068686 -0.336806 124 0.000238 0.066830 -0.335662 125 0.000307 0.067158 -0.349852 126 0.000469 0.064481 -0.350095 127 -0.000051 -0.029914 -0.205458 128 -0.000044 -0.030621 -0.207717 129 0.000034 -0.030786 -0.210399 130 -0.000045 -0.031083 -0.209884 131 0.000028 -0.028798 -0.197156 132 0.000017 -0.029012 -0.196110 133 0.442753 0.726753 -0.376072 ---------------------------------------- Tot 0.035127 -0.995050 -0.901013 ---------------------------------------- Max 0.739124 Res 0.136579 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.739124 constrained Stress-tensor-Voigt (kbar): -19.74 -19.16 -9.50 -0.12 -0.34 -0.10 (Free)E + p*V (eV/cell) -117927.4801 Target enthalpy (eV/cell) -117980.8647 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.744 1.819 -0.019 1.742 1.705 1.746 -0.093 -0.082 -0.104 0.007 0.004 0.004 0.007 0.007 2 6.750 1.847 -0.027 1.665 1.903 1.623 -0.079 -0.139 -0.073 0.007 0.006 0.004 0.006 0.006 3 6.745 1.847 -0.027 1.639 1.902 1.646 -0.074 -0.138 -0.078 0.006 0.006 0.004 0.006 0.007 4 6.751 1.861 -0.032 1.635 1.876 1.667 -0.077 -0.135 -0.075 0.006 0.007 0.005 0.006 0.006 5 6.745 1.848 -0.027 1.639 1.901 1.646 -0.074 -0.138 -0.078 0.006 0.006 0.004 0.006 0.007 6 6.751 1.861 -0.032 1.635 1.876 1.667 -0.077 -0.135 -0.075 0.006 0.007 0.005 0.006 0.006 7 6.761 1.842 -0.027 1.641 1.925 1.648 -0.078 -0.142 -0.076 0.007 0.006 0.003 0.006 0.006 8 6.734 1.847 -0.025 1.635 1.891 1.643 -0.076 -0.135 -0.075 0.006 0.006 0.004 0.006 0.007 9 6.757 1.820 -0.021 1.747 1.707 1.761 -0.096 -0.082 -0.108 0.007 0.005 0.004 0.007 0.007 10 6.749 1.847 -0.027 1.665 1.902 1.623 -0.079 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.760 1.850 -0.030 1.662 1.904 1.633 -0.074 -0.138 -0.078 0.006 0.006 0.004 0.006 0.007 12 6.756 1.820 -0.022 1.751 1.709 1.752 -0.106 -0.082 -0.095 0.008 0.008 0.004 0.003 0.006 25 6.791 1.859 -0.040 1.759 1.736 1.746 -0.102 -0.103 -0.097 0.006 0.007 0.006 0.007 0.006 26 6.798 1.859 -0.041 1.751 1.758 1.745 -0.100 -0.109 -0.099 0.006 0.008 0.006 0.008 0.007 27 6.791 1.859 -0.040 1.759 1.737 1.746 -0.102 -0.103 -0.097 0.006 0.007 0.006 0.007 0.006 28 6.798 1.859 -0.041 1.751 1.758 1.745 -0.100 -0.109 -0.099 0.006 0.008 0.006 0.008 0.007 29 6.811 1.858 -0.043 1.780 1.731 1.761 -0.107 -0.101 -0.102 0.007 0.008 0.006 0.007 0.007 30 6.799 1.858 -0.041 1.755 1.742 1.760 -0.099 -0.106 -0.103 0.006 0.007 0.006 0.008 0.006 31 6.803 1.859 -0.042 1.752 1.761 1.747 -0.100 -0.110 -0.099 0.007 0.008 0.006 0.008 0.007 32 6.824 1.860 -0.046 1.777 1.733 1.779 -0.108 -0.099 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.803 1.859 -0.042 1.752 1.762 1.747 -0.100 -0.110 -0.099 0.007 0.008 0.006 0.008 0.007 34 6.823 1.861 -0.046 1.777 1.733 1.779 -0.108 -0.099 -0.108 0.007 0.008 0.006 0.008 0.007 35 6.802 1.860 -0.042 1.754 1.754 1.751 -0.101 -0.109 -0.099 0.007 0.008 0.005 0.008 0.007 36 6.803 1.860 -0.042 1.745 1.767 1.746 -0.099 -0.110 -0.098 0.007 0.008 0.006 0.007 0.006 49 6.815 1.855 -0.041 1.762 1.755 1.761 -0.103 -0.105 -0.103 0.007 0.008 0.006 0.007 0.006 50 6.819 1.855 -0.042 1.769 1.752 1.764 -0.105 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.831 1.854 -0.043 1.773 1.759 1.770 -0.107 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.818 1.855 -0.041 1.768 1.753 1.762 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.831 1.854 -0.043 1.774 1.759 1.770 -0.107 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 54 6.819 1.855 -0.042 1.768 1.753 1.762 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.816 1.856 -0.042 1.760 1.758 1.763 -0.102 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 56 6.827 1.856 -0.043 1.767 1.762 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.815 1.855 -0.041 1.759 1.757 1.763 -0.102 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 58 6.826 1.856 -0.043 1.767 1.761 1.768 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.822 1.856 -0.042 1.763 1.761 1.765 -0.104 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 60 6.831 1.855 -0.043 1.769 1.762 1.772 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.169 0.378 0.217 1.970 1.980 1.971 1.982 1.961 0.008 0.007 0.009 0.006 0.008 0.230 0.231 0.210 14 11.138 0.318 0.253 1.952 1.974 1.963 1.974 1.952 0.010 0.009 0.011 0.009 0.011 0.232 0.235 0.234 15 11.172 0.381 0.215 1.971 1.980 1.971 1.982 1.962 0.008 0.007 0.009 0.006 0.008 0.230 0.231 0.210 16 11.138 0.318 0.253 1.952 1.974 1.963 1.974 1.952 0.010 0.009 0.011 0.009 0.011 0.232 0.235 0.234 17 11.164 0.331 0.270 1.979 1.972 1.970 1.982 1.966 0.007 0.008 0.008 0.006 0.005 0.224 0.231 0.206 18 11.155 0.352 0.230 1.958 1.982 1.968 1.975 1.968 0.008 0.006 0.010 0.008 0.009 0.205 0.232 0.242 19 11.138 0.318 0.249 1.950 1.974 1.963 1.975 1.961 0.010 0.009 0.011 0.009 0.010 0.233 0.235 0.230 20 11.159 0.313 0.285 1.972 1.977 1.966 1.971 1.977 0.004 0.007 0.009 0.008 0.005 0.211 0.228 0.225 21 11.138 0.319 0.249 1.950 1.974 1.963 1.975 1.961 0.010 0.008 0.011 0.009 0.010 0.233 0.235 0.230 22 11.159 0.312 0.286 1.973 1.977 1.966 1.972 1.977 0.004 0.007 0.008 0.008 0.005 0.210 0.227 0.225 23 11.132 0.326 0.244 1.955 1.975 1.961 1.975 1.955 0.011 0.009 0.011 0.009 0.011 0.231 0.232 0.229 24 11.157 0.329 0.247 1.965 1.976 1.968 1.976 1.949 0.009 0.008 0.010 0.007 0.009 0.233 0.235 0.236 37 11.195 0.385 0.210 1.976 1.979 1.975 1.979 1.972 0.006 0.005 0.007 0.006 0.006 0.230 0.224 0.234 38 11.176 0.355 0.226 1.973 1.979 1.971 1.979 1.974 0.006 0.005 0.008 0.005 0.007 0.233 0.224 0.231 39 11.174 0.337 0.236 1.976 1.979 1.972 1.978 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.230 0.234 40 11.184 0.364 0.222 1.974 1.979 1.972 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.235 0.225 0.230 41 11.174 0.337 0.236 1.976 1.979 1.972 1.978 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.230 0.234 42 11.184 0.364 0.222 1.974 1.979 1.972 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.235 0.225 0.230 43 11.184 0.365 0.221 1.974 1.979 1.972 1.978 1.975 0.006 0.005 0.007 0.006 0.006 0.230 0.224 0.235 44 11.178 0.337 0.239 1.975 1.979 1.972 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.229 0.232 45 11.179 0.356 0.226 1.974 1.979 1.973 1.978 1.976 0.006 0.005 0.007 0.006 0.006 0.226 0.225 0.236 46 11.164 0.323 0.243 1.975 1.978 1.972 1.979 1.975 0.006 0.005 0.007 0.005 0.005 0.233 0.228 0.229 47 11.183 0.364 0.222 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.006 0.006 0.229 0.224 0.235 48 11.176 0.335 0.240 1.975 1.979 1.972 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.230 0.232 61 11.167 0.327 0.239 1.976 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.227 0.233 62 11.171 0.325 0.241 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.231 0.232 63 11.167 0.326 0.240 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.232 64 11.161 0.318 0.244 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.230 0.227 0.232 65 11.168 0.327 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.232 66 11.162 0.318 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.230 0.227 0.232 67 11.172 0.337 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.230 0.229 68 11.177 0.342 0.232 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.231 0.231 69 11.176 0.343 0.230 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.229 70 11.172 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 71 11.175 0.343 0.230 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.229 72 11.172 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.033 0.518 0.035 0.224 0.223 0.224 0.104 0.069 0.099 0.126 0.088 0.081 0.103 0.138 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 7. Mean atomic displacement = 0.0337 * Maximum dynamic memory allocated = 328 MB siesta: ============================== Begin CG move = 25 ============================== outcoor: Atomic coordinates (fractional): 0.46624609 0.43588604 0.38448069 1 1 O 0.48627951 0.91985012 0.37580252 1 2 O 0.98743134 0.17220933 0.37559833 1 3 O 0.98380436 0.67191865 0.37743420 1 4 O 0.64797810 0.17188145 0.37570299 1 5 O 0.65208058 0.67211155 0.37747608 1 6 O 0.81821763 0.42327495 0.37570008 1 7 O 0.81767912 0.92252275 0.37397908 1 8 O 0.16732897 0.43520688 0.38442126 1 9 O 0.14913079 0.91975823 0.37587654 1 10 O 0.31766960 0.16743723 0.37630793 1 11 O 0.31750458 0.65760529 0.38152998 1 12 O 0.65166522 0.33832479 0.36807111 2 13 Zn 0.65247042 0.83723698 0.36652165 2 14 Zn 0.98459878 0.33865120 0.36811165 2 15 Zn 0.98302919 0.83725916 0.36656532 2 16 Zn 0.31787902 0.32538053 0.36490760 2 17 Zn 0.31768136 0.83691619 0.36806659 2 18 Zn 0.48431440 0.08575331 0.36597178 2 19 Zn 0.50041155 0.59751720 0.36138485 2 20 Zn 0.15118682 0.08561352 0.36600461 2 21 Zn 0.13496081 0.59770369 0.36130670 2 22 Zn 0.81754286 0.09017007 0.36596100 2 23 Zn 0.81763586 0.59069370 0.36716635 2 24 Zn 0.64753394 0.33211280 0.32442924 1 25 O 0.65056915 0.82814865 0.32272511 1 26 O 0.98791472 0.33237117 0.32449255 1 27 O 0.98488137 0.82826672 0.32278061 1 28 O 0.31772495 0.33197839 0.32371659 1 29 O 0.31766586 0.82829162 0.32469406 1 30 O 0.48389240 0.08118012 0.32206472 1 31 O 0.48269810 0.58112674 0.32152791 1 32 O 0.15169063 0.08107543 0.32210006 1 33 O 0.15261143 0.58103990 0.32151027 1 34 O 0.81752748 0.08221260 0.32203563 1 35 O 0.81740820 0.58005860 0.32288470 1 36 O 0.81765548 0.41171497 0.31039328 2 37 Zn 0.81774252 0.91310232 0.30964853 2 38 Zn 0.15093856 0.41270062 0.30881545 2 39 Zn 0.15138125 0.91258740 0.30965309 2 40 Zn 0.48449571 0.41262140 0.30884938 2 41 Zn 0.48402327 0.91257341 0.30966643 2 42 Zn 0.65058145 0.16465295 0.30911005 2 43 Zn 0.65462405 0.66340312 0.30778155 2 44 Zn 0.31770791 0.16314578 0.30852138 2 45 Zn 0.31767948 0.66914223 0.30764761 2 46 Zn 0.98484953 0.16474633 0.30930750 2 47 Zn 0.98036549 0.66348265 0.30790166 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31880322 0.51544848 0.39557459 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 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 -7.4845 D Electric field for dipole correction = 0.000000 0.000000 0.002069 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.0071 -117981.0684 -117981.1493 0.1065 -4.8534 Dipole moment in unit cell = 0.0000 0.0000 4.8627 D Electric field for dipole correction = 0.000000 0.000000 -0.001344 Ry/Bohr/e siesta: 2 -117996.4348 -117979.8521 -117979.9305 0.7917 -3.7283 Dipole moment in unit cell = 0.0000 0.0000 -6.8857 D Electric field for dipole correction = 0.000000 0.000000 0.001903 Ry/Bohr/e siesta: 3 -117980.9392 -117981.0610 -117981.1220 0.0931 -4.9336 Dipole moment in unit cell = 0.0000 0.0000 -6.6922 D Electric field for dipole correction = 0.000000 0.000000 0.001850 Ry/Bohr/e siesta: 4 -117980.9326 -117981.0562 -117981.1325 0.0881 -4.9555 Dipole moment in unit cell = 0.0000 0.0000 -6.6999 D Electric field for dipole correction = 0.000000 0.000000 0.001852 Ry/Bohr/e siesta: 5 -117980.9283 -117981.0548 -117981.1330 0.0871 -4.9575 Dipole moment in unit cell = 0.0000 0.0000 -6.5198 D Electric field for dipole correction = 0.000000 0.000000 0.001802 Ry/Bohr/e siesta: 6 -117980.8967 -117981.0271 -117981.1053 0.0683 -5.0036 Dipole moment in unit cell = 0.0000 0.0000 -6.5983 D Electric field for dipole correction = 0.000000 0.000000 0.001824 Ry/Bohr/e siesta: 7 -117980.8930 -117981.0241 -117981.1080 0.0672 -4.9996 Dipole moment in unit cell = 0.0000 0.0000 -6.5766 D Electric field for dipole correction = 0.000000 0.000000 0.001818 Ry/Bohr/e siesta: 8 -117980.8857 -117980.9769 -117981.0594 0.0430 -5.0270 Dipole moment in unit cell = 0.0000 0.0000 -6.6968 D Electric field for dipole correction = 0.000000 0.000000 0.001851 Ry/Bohr/e siesta: 9 -117980.8892 -117980.9398 -117981.0240 0.0273 -5.0311 Dipole moment in unit cell = 0.0000 0.0000 -6.7741 D Electric field for dipole correction = 0.000000 0.000000 0.001872 Ry/Bohr/e siesta: 10 -117980.8828 -117980.9161 -117980.9989 0.0200 -5.0255 Dipole moment in unit cell = 0.0000 0.0000 -6.8884 D Electric field for dipole correction = 0.000000 0.000000 0.001904 Ry/Bohr/e siesta: 11 -117980.8825 -117980.8864 -117980.9693 0.0160 -5.0181 Dipole moment in unit cell = 0.0000 0.0000 -6.8710 D Electric field for dipole correction = 0.000000 0.000000 0.001899 Ry/Bohr/e siesta: 12 -117980.8822 -117980.8882 -117980.9715 0.0162 -5.0202 Dipole moment in unit cell = 0.0000 0.0000 -6.9659 D Electric field for dipole correction = 0.000000 0.000000 0.001925 Ry/Bohr/e siesta: 13 -117980.8790 -117980.8683 -117980.9514 0.0134 -5.0052 Dipole moment in unit cell = 0.0000 0.0000 -6.9690 D Electric field for dipole correction = 0.000000 0.000000 0.001926 Ry/Bohr/e siesta: 14 -117980.8784 -117980.8610 -117980.9426 0.0166 -5.0022 Dipole moment in unit cell = 0.0000 0.0000 -6.8884 D Electric field for dipole correction = 0.000000 0.000000 0.001904 Ry/Bohr/e siesta: 15 -117980.8767 -117980.8575 -117980.9383 0.0111 -5.0111 Dipole moment in unit cell = 0.0000 0.0000 -6.8572 D Electric field for dipole correction = 0.000000 0.000000 0.001895 Ry/Bohr/e siesta: 16 -117980.8765 -117980.8575 -117980.9387 0.0124 -5.0139 Dipole moment in unit cell = 0.0000 0.0000 -6.7906 D Electric field for dipole correction = 0.000000 0.000000 0.001877 Ry/Bohr/e siesta: 17 -117980.8758 -117980.8586 -117980.9399 0.0101 -5.0183 Dipole moment in unit cell = 0.0000 0.0000 -6.7956 D Electric field for dipole correction = 0.000000 0.000000 0.001878 Ry/Bohr/e siesta: 18 -117980.8757 -117980.8591 -117980.9409 0.0075 -5.0167 Dipole moment in unit cell = 0.0000 0.0000 -6.7738 D Electric field for dipole correction = 0.000000 0.000000 0.001872 Ry/Bohr/e siesta: 19 -117980.8756 -117980.8609 -117980.9426 0.0063 -5.0171 Dipole moment in unit cell = 0.0000 0.0000 -6.7919 D Electric field for dipole correction = 0.000000 0.000000 0.001877 Ry/Bohr/e siesta: 20 -117980.8754 -117980.8614 -117980.9433 0.0025 -5.0124 Dipole moment in unit cell = 0.0000 0.0000 -6.7935 D Electric field for dipole correction = 0.000000 0.000000 0.001878 Ry/Bohr/e siesta: 21 -117980.8752 -117980.8607 -117980.9425 0.0024 -5.0124 Dipole moment in unit cell = 0.0000 0.0000 -6.7801 D Electric field for dipole correction = 0.000000 0.000000 0.001874 Ry/Bohr/e siesta: 22 -117980.8752 -117980.8647 -117980.9464 0.0017 -5.0103 Dipole moment in unit cell = 0.0000 0.0000 -6.7768 D Electric field for dipole correction = 0.000000 0.000000 0.001873 Ry/Bohr/e siesta: 23 -117980.8752 -117980.8660 -117980.9478 0.0018 -5.0100 Dipole moment in unit cell = 0.0000 0.0000 -6.7769 D Electric field for dipole correction = 0.000000 0.000000 0.001873 Ry/Bohr/e siesta: 24 -117980.8752 -117980.8665 -117980.9483 0.0014 -5.0095 Dipole moment in unit cell = 0.0000 0.0000 -6.7819 D Electric field for dipole correction = 0.000000 0.000000 0.001875 Ry/Bohr/e siesta: 25 -117980.8752 -117980.8678 -117980.9496 0.0014 -5.0090 Dipole moment in unit cell = 0.0000 0.0000 -6.7746 D Electric field for dipole correction = 0.000000 0.000000 0.001873 Ry/Bohr/e siesta: 26 -117980.8752 -117980.8673 -117980.9492 0.0016 -5.0096 Dipole moment in unit cell = 0.0000 0.0000 -6.7729 D Electric field for dipole correction = 0.000000 0.000000 0.001872 Ry/Bohr/e siesta: 27 -117980.8752 -117980.8677 -117980.9496 0.0015 -5.0098 Dipole moment in unit cell = 0.0000 0.0000 -6.7708 D Electric field for dipole correction = 0.000000 0.000000 0.001871 Ry/Bohr/e siesta: 28 -117980.8750 -117980.8702 -117980.9521 0.0006 -5.0110 Dipole moment in unit cell = 0.0000 0.0000 -6.7739 D Electric field for dipole correction = 0.000000 0.000000 0.001872 Ry/Bohr/e siesta: 29 -117980.8749 -117980.8703 -117980.9524 0.0006 -5.0108 Dipole moment in unit cell = 0.0000 0.0000 -6.7762 D Electric field for dipole correction = 0.000000 0.000000 0.001873 Ry/Bohr/e siesta: 30 -117980.8749 -117980.8730 -117980.9551 0.0005 -5.0110 Dipole moment in unit cell = 0.0000 0.0000 -6.7770 D Electric field for dipole correction = 0.000000 0.000000 0.001873 Ry/Bohr/e siesta: E_KS(eV) = -117980.8731 siesta: Atomic forces (eV/Ang): 1 -0.269227 0.142579 -0.140558 2 -0.245888 -0.204947 0.098905 3 -0.141950 -0.111618 0.111555 4 -0.262514 0.249675 0.361688 5 0.124452 -0.021628 0.121437 6 0.141670 0.192817 0.348763 7 -0.083198 0.029567 0.252236 8 0.011651 0.166289 0.138130 9 0.769360 0.392454 -0.047742 10 0.250384 -0.189955 0.098197 11 0.013998 -0.480853 0.293842 12 0.024966 0.196005 -0.021901 13 -0.108372 0.066781 -0.082819 14 -0.160754 0.042168 -0.127151 15 0.097290 0.038453 -0.073983 16 0.134793 0.024896 -0.107616 17 -0.074556 0.283987 -0.179844 18 0.006146 0.232375 -0.041387 19 0.017832 0.041790 -0.164747 20 0.134621 -0.096012 -0.077685 21 -0.048962 0.050187 -0.160095 22 -0.041658 -0.240064 0.027013 23 0.045436 -0.045557 -0.107080 24 0.047988 -0.238897 0.021113 25 -0.016566 0.031811 0.044033 26 -0.019243 -0.012606 0.024367 27 0.010137 0.031697 0.008596 28 0.016854 -0.009686 0.029800 29 -0.000014 0.032365 -0.142497 30 0.002198 -0.007550 0.041274 31 -0.001122 -0.022088 0.091819 32 -0.017531 0.062916 -0.207891 33 -0.004038 -0.020805 0.095839 34 0.026097 0.084733 -0.243242 35 0.008477 -0.019499 0.120532 36 0.005560 0.078964 0.036300 37 0.022175 0.047562 0.029948 38 -0.002963 -0.005276 -0.006030 39 -0.005396 -0.192745 0.023894 40 0.003894 0.015887 0.012933 41 -0.004593 -0.166336 0.013347 42 -0.005127 0.021283 0.017396 43 0.008488 0.032930 -0.025687 44 -0.090513 -0.016741 0.003074 45 0.000631 0.025594 0.065552 46 -0.006822 0.103311 -0.128899 47 -0.009689 0.045102 -0.078480 48 0.084305 -0.030692 0.030178 49 -0.001990 -0.023748 0.558752 50 -0.001782 -0.064870 0.238112 51 0.043199 0.021731 0.137478 52 0.066651 -0.083285 0.315922 53 -0.040166 0.020426 0.146034 54 -0.063794 -0.089569 0.314693 55 -0.027541 0.077598 0.488619 56 -0.024007 -0.030820 0.202656 57 0.020708 0.073096 0.444540 58 0.017553 -0.041429 0.139955 59 -0.000124 0.096372 0.381009 60 0.001581 0.016748 0.187435 61 -0.007206 0.037240 0.138481 62 -0.005655 -0.065048 0.013206 63 0.044663 0.032198 0.103926 64 0.032311 0.006173 -0.015365 65 -0.028794 0.030043 0.111739 66 -0.020481 0.006119 -0.003472 67 -0.002517 -0.095918 -0.138332 68 -0.001705 0.079603 -0.147397 69 -0.072737 -0.097086 -0.070938 70 -0.020476 0.055315 -0.055234 71 0.078795 -0.089746 -0.080511 72 0.025130 0.062460 -0.060769 73 0.000741 -0.001385 -0.061307 74 -0.001103 0.016977 -0.018047 75 -0.004361 -0.000586 -0.043648 76 -0.003979 0.011472 0.008554 77 0.008086 -0.001325 -0.049078 78 0.009875 0.009505 -0.000823 79 0.000563 0.016775 0.018690 80 0.000566 -0.018565 0.013937 81 0.011323 0.017989 -0.007946 82 0.005198 -0.015595 0.009928 83 -0.009200 0.017279 -0.001339 84 -0.004191 -0.018067 0.017376 85 -0.003768 0.031116 0.104688 86 -0.005212 0.041507 0.079101 87 -0.002431 0.032664 0.101759 88 -0.003774 0.044136 0.076487 89 0.004089 0.029329 0.110744 90 0.006007 0.040823 0.084578 91 -0.006625 -0.028518 -0.104996 92 -0.002531 -0.008294 -0.106198 93 0.000848 -0.027744 -0.098890 94 0.001224 -0.007225 -0.102727 95 0.004853 -0.030979 -0.113222 96 0.000774 -0.003493 -0.103296 97 0.000284 0.024355 0.153992 98 0.001072 0.019387 0.161394 99 0.000900 0.023764 0.151994 100 0.001763 0.020196 0.159490 101 -0.000678 0.022627 0.151824 102 -0.001184 0.019585 0.159973 103 0.002036 -0.015312 0.014824 104 0.002082 -0.021380 0.014269 105 -0.002532 -0.014350 0.015447 106 -0.001508 -0.019864 0.013006 107 0.000881 -0.013271 0.016519 108 0.000597 -0.019157 0.016484 109 0.001020 -0.170359 -0.167729 110 0.001093 -0.169469 -0.172851 111 -0.001106 -0.169418 -0.167964 112 -0.001140 -0.168866 -0.172407 113 -0.000983 -0.168528 -0.168223 114 -0.000882 -0.170067 -0.171701 115 -0.001489 0.067410 -0.202389 116 -0.001877 0.072269 -0.203371 117 0.000741 0.067056 -0.201240 118 0.000049 0.070475 -0.204346 119 0.000439 0.064844 -0.204373 120 -0.000039 0.071957 -0.203450 121 -0.000445 0.067710 -0.342278 122 -0.000501 0.065902 -0.338862 123 0.000003 0.068653 -0.337136 124 0.000265 0.066915 -0.335790 125 0.000289 0.067094 -0.350190 126 0.000420 0.064602 -0.350219 127 -0.000056 -0.029884 -0.205314 128 -0.000037 -0.030621 -0.207537 129 0.000037 -0.030747 -0.210252 130 -0.000042 -0.031083 -0.209706 131 0.000033 -0.028762 -0.197009 132 0.000010 -0.029006 -0.195929 133 -0.484645 -0.978177 -0.183854 ---------------------------------------- Tot -0.077831 -0.621498 -1.113613 ---------------------------------------- Max 0.978177 Res 0.137523 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.978177 constrained Stress-tensor-Voigt (kbar): -19.84 -20.15 -9.57 0.13 -0.01 0.11 (Free)E + p*V (eV/cell) -117926.3064 Target enthalpy (eV/cell) -117980.9552 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.733 1.819 -0.017 1.726 1.718 1.728 -0.091 -0.081 -0.097 0.007 0.005 0.004 0.006 0.008 2 6.752 1.846 -0.027 1.665 1.905 1.627 -0.079 -0.139 -0.074 0.006 0.006 0.004 0.006 0.007 3 6.750 1.846 -0.027 1.640 1.907 1.645 -0.074 -0.139 -0.078 0.006 0.006 0.004 0.006 0.007 4 6.772 1.854 -0.032 1.646 1.894 1.671 -0.079 -0.138 -0.075 0.007 0.007 0.005 0.007 0.006 5 6.751 1.846 -0.027 1.641 1.909 1.645 -0.074 -0.139 -0.078 0.006 0.006 0.004 0.006 0.007 6 6.772 1.854 -0.032 1.646 1.895 1.670 -0.079 -0.138 -0.075 0.007 0.007 0.005 0.007 0.006 7 6.767 1.841 -0.028 1.644 1.924 1.654 -0.079 -0.142 -0.076 0.007 0.006 0.003 0.006 0.006 8 6.749 1.844 -0.026 1.641 1.904 1.646 -0.077 -0.137 -0.075 0.007 0.006 0.003 0.006 0.007 9 6.719 1.817 -0.015 1.720 1.720 1.710 -0.088 -0.082 -0.092 0.007 0.005 0.004 0.006 0.007 10 6.752 1.846 -0.027 1.665 1.905 1.627 -0.079 -0.139 -0.074 0.006 0.006 0.004 0.006 0.007 11 6.769 1.849 -0.030 1.664 1.909 1.639 -0.072 -0.138 -0.081 0.006 0.006 0.004 0.006 0.007 12 6.772 1.821 -0.025 1.755 1.727 1.751 -0.109 -0.083 -0.095 0.009 0.008 0.004 0.004 0.006 25 6.793 1.859 -0.040 1.759 1.739 1.747 -0.102 -0.104 -0.098 0.006 0.007 0.006 0.007 0.006 26 6.795 1.859 -0.040 1.749 1.756 1.744 -0.099 -0.108 -0.099 0.006 0.008 0.006 0.008 0.007 27 6.793 1.859 -0.040 1.759 1.739 1.747 -0.102 -0.104 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.796 1.859 -0.040 1.749 1.756 1.744 -0.099 -0.108 -0.099 0.006 0.008 0.006 0.008 0.007 29 6.813 1.858 -0.043 1.778 1.733 1.764 -0.107 -0.100 -0.103 0.007 0.008 0.006 0.007 0.007 30 6.797 1.858 -0.040 1.755 1.740 1.757 -0.099 -0.105 -0.102 0.006 0.007 0.006 0.008 0.006 31 6.802 1.859 -0.041 1.752 1.761 1.745 -0.100 -0.110 -0.098 0.007 0.008 0.006 0.008 0.007 32 6.824 1.860 -0.045 1.776 1.734 1.780 -0.108 -0.099 -0.109 0.007 0.008 0.006 0.008 0.007 33 6.802 1.859 -0.041 1.752 1.761 1.745 -0.100 -0.110 -0.098 0.007 0.008 0.006 0.008 0.007 34 6.824 1.860 -0.046 1.776 1.735 1.780 -0.108 -0.099 -0.109 0.007 0.008 0.006 0.008 0.007 35 6.800 1.860 -0.041 1.751 1.757 1.748 -0.100 -0.109 -0.098 0.007 0.008 0.005 0.008 0.007 36 6.797 1.859 -0.041 1.741 1.764 1.743 -0.098 -0.109 -0.097 0.007 0.008 0.006 0.007 0.006 49 6.813 1.855 -0.041 1.760 1.755 1.760 -0.102 -0.105 -0.103 0.007 0.007 0.006 0.007 0.006 50 6.818 1.855 -0.041 1.768 1.751 1.763 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 51 6.828 1.854 -0.043 1.771 1.757 1.769 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.818 1.855 -0.041 1.768 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.828 1.854 -0.043 1.771 1.757 1.769 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.818 1.855 -0.041 1.768 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.813 1.856 -0.041 1.757 1.758 1.760 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.824 1.856 -0.043 1.766 1.760 1.766 -0.105 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 57 6.812 1.856 -0.041 1.757 1.757 1.760 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.824 1.856 -0.043 1.766 1.759 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.819 1.856 -0.042 1.761 1.761 1.763 -0.103 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 60 6.828 1.855 -0.043 1.768 1.760 1.770 -0.106 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.770 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.164 0.369 0.222 1.969 1.979 1.970 1.981 1.961 0.008 0.007 0.009 0.006 0.008 0.230 0.232 0.209 14 11.128 0.308 0.258 1.952 1.975 1.962 1.974 1.952 0.010 0.009 0.011 0.009 0.011 0.230 0.236 0.233 15 11.160 0.363 0.224 1.969 1.979 1.970 1.981 1.961 0.008 0.008 0.009 0.006 0.008 0.230 0.233 0.211 16 11.128 0.308 0.258 1.952 1.975 1.962 1.974 1.951 0.010 0.009 0.011 0.009 0.011 0.230 0.236 0.233 17 11.148 0.310 0.281 1.978 1.971 1.970 1.982 1.963 0.007 0.008 0.008 0.006 0.004 0.221 0.234 0.206 18 11.153 0.352 0.228 1.958 1.982 1.969 1.977 1.969 0.008 0.006 0.009 0.008 0.009 0.204 0.231 0.242 19 11.133 0.314 0.251 1.949 1.974 1.963 1.975 1.960 0.010 0.009 0.011 0.009 0.010 0.233 0.235 0.229 20 11.142 0.287 0.301 1.970 1.977 1.967 1.971 1.976 0.005 0.007 0.008 0.007 0.006 0.211 0.230 0.219 21 11.133 0.314 0.251 1.949 1.974 1.963 1.975 1.960 0.010 0.009 0.011 0.009 0.010 0.233 0.235 0.229 22 11.142 0.286 0.301 1.970 1.977 1.967 1.971 1.976 0.005 0.007 0.008 0.007 0.006 0.213 0.230 0.219 23 11.132 0.324 0.245 1.955 1.976 1.962 1.975 1.954 0.011 0.009 0.011 0.009 0.011 0.230 0.232 0.228 24 11.145 0.318 0.251 1.964 1.977 1.967 1.977 1.948 0.009 0.008 0.010 0.007 0.009 0.231 0.235 0.233 37 11.195 0.385 0.211 1.976 1.979 1.975 1.978 1.972 0.006 0.005 0.007 0.006 0.006 0.231 0.224 0.234 38 11.177 0.358 0.224 1.973 1.979 1.971 1.979 1.974 0.006 0.005 0.008 0.006 0.007 0.233 0.224 0.231 39 11.175 0.343 0.232 1.976 1.979 1.973 1.978 1.974 0.005 0.005 0.007 0.005 0.006 0.229 0.229 0.234 40 11.184 0.366 0.221 1.973 1.979 1.972 1.978 1.974 0.006 0.005 0.008 0.005 0.006 0.234 0.225 0.230 41 11.175 0.344 0.232 1.976 1.979 1.973 1.978 1.974 0.005 0.005 0.007 0.005 0.006 0.229 0.229 0.234 42 11.185 0.366 0.221 1.973 1.979 1.972 1.978 1.974 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.230 43 11.186 0.371 0.218 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.229 0.223 0.235 44 11.182 0.347 0.233 1.975 1.978 1.972 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.229 0.232 45 11.180 0.359 0.225 1.973 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.006 0.006 0.227 0.225 0.236 46 11.173 0.339 0.235 1.976 1.978 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.005 0.233 0.228 0.229 47 11.185 0.370 0.218 1.974 1.979 1.973 1.978 1.974 0.006 0.005 0.008 0.006 0.006 0.229 0.223 0.235 48 11.182 0.346 0.234 1.975 1.979 1.972 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.229 0.232 61 11.168 0.328 0.238 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.007 0.005 0.006 0.231 0.227 0.233 62 11.171 0.326 0.241 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.231 0.232 63 11.168 0.327 0.239 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 64 11.163 0.320 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.230 0.228 0.232 65 11.168 0.328 0.238 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 66 11.164 0.320 0.242 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.230 0.228 0.232 67 11.172 0.339 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.228 68 11.177 0.343 0.231 1.975 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.230 0.231 69 11.176 0.345 0.229 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.232 0.229 0.229 70 11.173 0.342 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 71 11.175 0.344 0.230 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.232 0.229 0.229 72 11.172 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.006 0.005 0.007 0.005 0.006 0.230 0.228 0.231 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.229 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.229 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.091 0.546 0.033 0.214 0.231 0.222 0.109 0.072 0.114 0.135 0.095 0.080 0.102 0.139 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 333 MB siesta: ============================== Begin CG move = 26 ============================== outcoor: Atomic coordinates (fractional): 0.46543520 0.43695461 0.38478399 1 1 O 0.48609901 0.91977186 0.37584565 1 2 O 0.98737881 0.17226890 0.37556431 1 3 O 0.98390922 0.67181540 0.37764351 1 4 O 0.64800527 0.17205050 0.37566969 1 5 O 0.65179397 0.67194127 0.37766569 1 6 O 0.81805615 0.42317102 0.37558779 1 7 O 0.81770174 0.92270507 0.37407288 1 8 O 0.16878974 0.43664177 0.38478007 1 9 O 0.14932747 0.91969975 0.37592941 1 10 O 0.31768814 0.16741879 0.37626089 1 11 O 0.31751546 0.65714318 0.38154230 1 12 O 0.65081637 0.33869705 0.36803031 2 13 Zn 0.65217624 0.83712537 0.36644044 2 14 Zn 0.98559553 0.33907320 0.36808278 2 15 Zn 0.98330881 0.83713400 0.36647963 2 16 Zn 0.31776375 0.32679708 0.36491874 2 17 Zn 0.31768395 0.83769866 0.36797365 2 18 Zn 0.48422081 0.08592656 0.36586531 2 19 Zn 0.49988078 0.59746370 0.36116736 2 20 Zn 0.15127034 0.08578679 0.36590188 2 21 Zn 0.13559505 0.59751048 0.36109630 2 22 Zn 0.81758006 0.09043891 0.36579149 2 23 Zn 0.81768837 0.59049352 0.36699516 2 24 Zn 0.64747321 0.33198576 0.32436728 1 25 O 0.65048198 0.82816292 0.32265253 1 26 O 0.98797119 0.33221633 0.32442926 1 27 O 0.98497498 0.82826108 0.32270264 1 28 O 0.31772366 0.33193268 0.32359891 1 29 O 0.31766788 0.82770017 0.32463939 1 30 O 0.48395706 0.08107496 0.32197723 1 31 O 0.48290895 0.58110871 0.32128345 1 32 O 0.15160208 0.08096309 0.32201310 1 33 O 0.15244108 0.58104143 0.32125002 1 34 O 0.81755875 0.08217663 0.32195124 1 35 O 0.81745085 0.58014754 0.32278884 1 36 O 0.81769503 0.41176229 0.31033062 2 37 Zn 0.81774439 0.91302240 0.30961183 2 38 Zn 0.15100561 0.41226583 0.30870502 2 39 Zn 0.15145769 0.91251147 0.30963746 2 40 Zn 0.48441105 0.41225584 0.30872774 2 41 Zn 0.48392761 0.91249891 0.30964747 2 42 Zn 0.65061260 0.16460366 0.30898936 2 43 Zn 0.65493266 0.66349915 0.30773092 2 44 Zn 0.31769733 0.16306758 0.30841986 2 45 Zn 0.31767125 0.66899539 0.30755607 2 46 Zn 0.98481390 0.16469309 0.30920397 2 47 Zn 0.98007738 0.66353372 0.30784785 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31808541 0.51486449 0.39609376 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 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 -6.4863 D Electric field for dipole correction = 0.000000 0.000000 0.001793 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117980.9236 -117980.8157 -117980.8978 0.0306 -5.0553 Dipole moment in unit cell = 0.0000 0.0000 -22.5321 D Electric field for dipole correction = 0.000000 0.000000 0.006228 Ry/Bohr/e siesta: 2 -118003.6687 -117979.5791 -117979.6670 1.6722 -2.6360 Dipole moment in unit cell = 0.0000 0.0000 -6.7013 D Electric field for dipole correction = 0.000000 0.000000 0.001852 Ry/Bohr/e siesta: 3 -117980.9073 -117980.8112 -117980.8914 0.0291 -5.0387 Dipole moment in unit cell = 0.0000 0.0000 -6.7845 D Electric field for dipole correction = 0.000000 0.000000 0.001875 Ry/Bohr/e siesta: 4 -117980.9052 -117980.8100 -117980.8947 0.0281 -5.0307 Dipole moment in unit cell = 0.0000 0.0000 -6.8823 D Electric field for dipole correction = 0.000000 0.000000 0.001902 Ry/Bohr/e siesta: 5 -117980.9037 -117980.8109 -117980.8941 0.0258 -5.0198 Dipole moment in unit cell = 0.0000 0.0000 -6.8460 D Electric field for dipole correction = 0.000000 0.000000 0.001892 Ry/Bohr/e siesta: 6 -117980.9012 -117980.8191 -117980.9008 0.0227 -5.0211 Dipole moment in unit cell = 0.0000 0.0000 -6.8109 D Electric field for dipole correction = 0.000000 0.000000 0.001883 Ry/Bohr/e siesta: 7 -117980.9003 -117980.8303 -117980.9128 0.0185 -5.0206 Dipole moment in unit cell = 0.0000 0.0000 -6.9023 D Electric field for dipole correction = 0.000000 0.000000 0.001908 Ry/Bohr/e siesta: 8 -117980.9022 -117980.8504 -117980.9334 0.0119 -5.0020 Dipole moment in unit cell = 0.0000 0.0000 -6.8770 D Electric field for dipole correction = 0.000000 0.000000 0.001901 Ry/Bohr/e siesta: 9 -117980.9020 -117980.8567 -117980.9369 0.0113 -5.0037 Dipole moment in unit cell = 0.0000 0.0000 -6.8015 D Electric field for dipole correction = 0.000000 0.000000 0.001880 Ry/Bohr/e siesta: 10 -117980.9022 -117980.8761 -117980.9564 0.0062 -5.0083 Dipole moment in unit cell = 0.0000 0.0000 -6.7535 D Electric field for dipole correction = 0.000000 0.000000 0.001867 Ry/Bohr/e siesta: 11 -117980.9016 -117980.8860 -117980.9671 0.0045 -5.0141 Dipole moment in unit cell = 0.0000 0.0000 -6.7366 D Electric field for dipole correction = 0.000000 0.000000 0.001862 Ry/Bohr/e siesta: 12 -117980.9014 -117980.8896 -117980.9712 0.0057 -5.0167 Dipole moment in unit cell = 0.0000 0.0000 -6.7654 D Electric field for dipole correction = 0.000000 0.000000 0.001870 Ry/Bohr/e siesta: 13 -117980.9002 -117980.8968 -117980.9788 0.0061 -5.0141 Dipole moment in unit cell = 0.0000 0.0000 -6.7734 D Electric field for dipole correction = 0.000000 0.000000 0.001872 Ry/Bohr/e siesta: 14 -117980.9002 -117980.8985 -117980.9805 0.0025 -5.0129 Dipole moment in unit cell = 0.0000 0.0000 -6.8090 D Electric field for dipole correction = 0.000000 0.000000 0.001882 Ry/Bohr/e siesta: 15 -117980.9001 -117980.8995 -117980.9813 0.0034 -5.0096 Dipole moment in unit cell = 0.0000 0.0000 -6.8041 D Electric field for dipole correction = 0.000000 0.000000 0.001881 Ry/Bohr/e siesta: 16 -117980.8999 -117980.9005 -117980.9819 0.0014 -5.0109 Dipole moment in unit cell = 0.0000 0.0000 -6.8014 D Electric field for dipole correction = 0.000000 0.000000 0.001880 Ry/Bohr/e siesta: 17 -117980.8998 -117980.9008 -117980.9824 0.0009 -5.0118 Dipole moment in unit cell = 0.0000 0.0000 -6.8073 D Electric field for dipole correction = 0.000000 0.000000 0.001882 Ry/Bohr/e siesta: 18 -117980.8998 -117980.9006 -117980.9823 0.0007 -5.0121 Dipole moment in unit cell = 0.0000 0.0000 -6.8065 D Electric field for dipole correction = 0.000000 0.000000 0.001881 Ry/Bohr/e siesta: 19 -117980.8998 -117980.9005 -117980.9822 0.0007 -5.0124 Dipole moment in unit cell = 0.0000 0.0000 -6.8017 D Electric field for dipole correction = 0.000000 0.000000 0.001880 Ry/Bohr/e siesta: 20 -117980.8997 -117980.8997 -117980.9813 0.0005 -5.0141 Dipole moment in unit cell = 0.0000 0.0000 -6.8008 D Electric field for dipole correction = 0.000000 0.000000 0.001880 Ry/Bohr/e siesta: E_KS(eV) = -117980.9003 siesta: Atomic forces (eV/Ang): 1 -0.100728 0.008715 -0.230062 2 -0.188740 -0.132246 0.075365 3 -0.114463 -0.058667 0.096929 4 -0.173085 0.170757 0.227568 5 0.106304 -0.015117 0.104129 6 0.124100 0.148643 0.228654 7 -0.032150 -0.010696 0.230308 8 0.005267 0.125614 0.073028 9 0.388755 0.138302 -0.193360 10 0.189263 -0.125346 0.070890 11 0.006848 -0.244607 0.225521 12 0.018157 0.118698 -0.012334 13 0.012134 -0.000073 -0.051038 14 -0.076897 0.041561 -0.099277 15 -0.068310 -0.036722 -0.049521 16 0.065345 0.034644 -0.084812 17 -0.028810 0.075168 -0.153770 18 0.003529 0.020313 -0.000287 19 0.056314 0.007939 -0.123685 20 0.084843 -0.052897 0.144783 21 -0.077867 0.011461 -0.125284 22 -0.053007 -0.100606 0.193473 23 0.025183 -0.065715 -0.037576 24 0.018908 -0.162852 0.097164 25 -0.020284 0.045061 0.056766 26 -0.003975 -0.014270 0.050891 27 0.018718 0.049975 0.037393 28 0.000706 -0.012429 0.057260 29 -0.003184 0.023697 -0.043000 30 0.001458 0.067544 0.053829 31 -0.010760 -0.011513 0.106284 32 -0.012285 0.031840 -0.149019 33 0.010489 -0.009098 0.111429 34 0.012872 0.042395 -0.162205 35 0.001413 -0.022642 0.131347 36 0.001165 0.056138 0.065162 37 0.008120 0.020213 0.025441 38 -0.002556 0.008890 0.007566 39 -0.026658 -0.111974 0.053717 40 0.016465 0.013137 0.005813 41 0.028678 -0.099291 0.056803 42 -0.013979 0.020119 0.011729 43 0.003894 0.026338 0.014525 44 -0.094930 -0.020562 -0.006889 45 0.001524 0.019857 0.089087 46 0.000740 0.085068 -0.114654 47 -0.007922 0.031642 -0.021640 48 0.090589 -0.027040 0.007653 49 -0.001869 -0.025909 0.547053 50 -0.002085 -0.062932 0.226417 51 0.043720 0.014757 0.091857 52 0.068140 -0.081659 0.307041 53 -0.040930 0.013436 0.096651 54 -0.064895 -0.087792 0.305277 55 -0.026809 0.080304 0.465271 56 -0.019508 -0.028843 0.177846 57 0.019691 0.076229 0.423511 58 0.013255 -0.039359 0.113420 59 0.000134 0.100947 0.355936 60 0.001763 0.016776 0.141040 61 -0.006265 0.031352 0.129556 62 -0.005629 -0.060837 0.005647 63 0.044326 0.024233 0.096059 64 0.032899 0.011449 -0.015954 65 -0.029459 0.022300 0.104428 66 -0.021051 0.010564 -0.003843 67 -0.003138 -0.093989 -0.151147 68 -0.002015 0.079189 -0.150876 69 -0.072941 -0.094931 -0.081180 70 -0.018314 0.054543 -0.059013 71 0.079681 -0.086886 -0.090664 72 0.023239 0.061653 -0.064974 73 0.000572 -0.000151 -0.056794 74 -0.001137 0.015702 -0.016227 75 -0.004167 0.000876 -0.039433 76 -0.003844 0.010211 0.011159 77 0.008061 0.000053 -0.045208 78 0.009798 0.008314 0.001535 79 0.000710 0.016460 0.022717 80 0.000632 -0.018402 0.014741 81 0.011122 0.017600 -0.003781 82 0.005044 -0.015191 0.011219 83 -0.009109 0.016819 0.003295 84 -0.004118 -0.017646 0.018739 85 -0.003583 0.030851 0.102003 86 -0.005359 0.041902 0.078201 87 -0.002533 0.032358 0.099113 88 -0.003867 0.044754 0.075514 89 0.004002 0.028940 0.107748 90 0.006246 0.041238 0.083639 91 -0.006639 -0.027766 -0.106797 92 -0.002433 -0.009160 -0.107062 93 0.000997 -0.026737 -0.100753 94 0.001255 -0.008220 -0.103937 95 0.004704 -0.030245 -0.115203 96 0.000651 -0.004459 -0.104240 97 0.000308 0.024499 0.154792 98 0.001089 0.019181 0.161827 99 0.000870 0.023901 0.152788 100 0.001799 0.020051 0.159874 101 -0.000655 0.022776 0.152705 102 -0.001244 0.019473 0.160410 103 0.002016 -0.015550 0.015486 104 0.002067 -0.021261 0.014665 105 -0.002531 -0.014561 0.016197 106 -0.001484 -0.019765 0.013377 107 0.000905 -0.013490 0.017213 108 0.000584 -0.019081 0.016848 109 0.001004 -0.170423 -0.168006 110 0.001109 -0.169158 -0.172991 111 -0.001108 -0.169478 -0.168214 112 -0.001163 -0.168575 -0.172527 113 -0.000960 -0.168568 -0.168515 114 -0.000867 -0.169793 -0.171771 115 -0.001500 0.067312 -0.202553 116 -0.001859 0.072262 -0.203332 117 0.000776 0.066968 -0.201437 118 0.000045 0.070472 -0.204319 119 0.000422 0.064734 -0.204534 120 -0.000050 0.071975 -0.203414 121 -0.000435 0.067735 -0.342191 122 -0.000503 0.065860 -0.338842 123 -0.000012 0.068667 -0.337072 124 0.000252 0.066877 -0.335760 125 0.000294 0.067126 -0.350115 126 0.000437 0.064552 -0.350193 127 -0.000054 -0.029898 -0.205412 128 -0.000038 -0.030632 -0.207639 129 0.000036 -0.030761 -0.210349 130 -0.000042 -0.031093 -0.209808 131 0.000031 -0.028777 -0.197107 132 0.000011 -0.029019 -0.196030 133 -0.242375 -0.459916 -0.272763 ---------------------------------------- Tot -0.032689 -0.623313 -0.907069 ---------------------------------------- Max 0.547053 Res 0.110799 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.459916 constrained Stress-tensor-Voigt (kbar): -19.77 -19.84 -9.56 0.06 -0.12 0.05 (Free)E + p*V (eV/cell) -117926.7554 Target enthalpy (eV/cell) -117980.9821 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.737 1.819 -0.018 1.731 1.714 1.734 -0.092 -0.081 -0.099 0.007 0.005 0.004 0.006 0.007 2 6.751 1.846 -0.027 1.665 1.904 1.625 -0.079 -0.139 -0.074 0.006 0.006 0.004 0.006 0.007 3 6.748 1.847 -0.027 1.640 1.906 1.645 -0.074 -0.139 -0.078 0.006 0.006 0.004 0.006 0.007 4 6.765 1.856 -0.032 1.642 1.889 1.670 -0.078 -0.137 -0.075 0.007 0.007 0.005 0.007 0.006 5 6.749 1.847 -0.027 1.640 1.907 1.645 -0.074 -0.139 -0.078 0.006 0.006 0.004 0.006 0.007 6 6.766 1.856 -0.032 1.643 1.889 1.670 -0.078 -0.137 -0.075 0.007 0.007 0.005 0.007 0.006 7 6.765 1.841 -0.027 1.643 1.925 1.652 -0.078 -0.142 -0.076 0.007 0.006 0.003 0.006 0.006 8 6.744 1.845 -0.026 1.639 1.900 1.645 -0.077 -0.136 -0.075 0.007 0.006 0.004 0.006 0.007 9 6.730 1.817 -0.016 1.728 1.715 1.725 -0.091 -0.081 -0.096 0.007 0.005 0.004 0.006 0.007 10 6.751 1.846 -0.027 1.665 1.904 1.626 -0.079 -0.139 -0.074 0.006 0.006 0.004 0.006 0.007 11 6.766 1.849 -0.030 1.663 1.907 1.637 -0.073 -0.138 -0.080 0.006 0.006 0.004 0.006 0.007 12 6.768 1.821 -0.024 1.754 1.722 1.752 -0.108 -0.083 -0.095 0.008 0.008 0.004 0.003 0.006 25 6.792 1.859 -0.040 1.759 1.738 1.747 -0.102 -0.104 -0.098 0.006 0.007 0.006 0.007 0.006 26 6.796 1.859 -0.040 1.750 1.757 1.744 -0.099 -0.109 -0.099 0.006 0.008 0.006 0.008 0.007 27 6.792 1.859 -0.040 1.759 1.739 1.747 -0.102 -0.104 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.796 1.859 -0.040 1.750 1.757 1.745 -0.099 -0.109 -0.099 0.006 0.008 0.006 0.008 0.007 29 6.812 1.858 -0.043 1.779 1.732 1.763 -0.107 -0.100 -0.103 0.007 0.008 0.006 0.007 0.007 30 6.798 1.858 -0.040 1.755 1.741 1.758 -0.099 -0.105 -0.102 0.006 0.007 0.006 0.008 0.006 31 6.802 1.859 -0.041 1.752 1.761 1.746 -0.100 -0.110 -0.098 0.007 0.008 0.006 0.008 0.007 32 6.824 1.860 -0.046 1.776 1.734 1.780 -0.108 -0.099 -0.109 0.007 0.008 0.006 0.008 0.007 33 6.803 1.859 -0.042 1.752 1.761 1.746 -0.100 -0.110 -0.098 0.007 0.008 0.006 0.008 0.007 34 6.824 1.860 -0.046 1.776 1.735 1.780 -0.108 -0.099 -0.109 0.007 0.008 0.006 0.008 0.007 35 6.801 1.860 -0.041 1.752 1.756 1.749 -0.100 -0.109 -0.098 0.007 0.008 0.005 0.008 0.007 36 6.798 1.859 -0.041 1.742 1.765 1.744 -0.099 -0.109 -0.098 0.007 0.008 0.006 0.007 0.006 49 6.813 1.855 -0.041 1.760 1.755 1.760 -0.102 -0.105 -0.103 0.007 0.008 0.006 0.007 0.006 50 6.818 1.855 -0.041 1.769 1.751 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.829 1.854 -0.043 1.772 1.758 1.769 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.818 1.855 -0.041 1.768 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.829 1.854 -0.043 1.772 1.758 1.769 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.818 1.855 -0.042 1.768 1.753 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.814 1.856 -0.041 1.758 1.758 1.761 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.825 1.856 -0.043 1.767 1.761 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.813 1.856 -0.041 1.758 1.757 1.761 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.825 1.856 -0.043 1.767 1.760 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.820 1.856 -0.042 1.761 1.761 1.764 -0.103 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 60 6.829 1.855 -0.043 1.768 1.761 1.770 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.770 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.165 0.372 0.221 1.969 1.979 1.970 1.981 1.961 0.008 0.007 0.009 0.006 0.008 0.230 0.232 0.209 14 11.131 0.311 0.256 1.952 1.974 1.962 1.974 1.952 0.010 0.009 0.011 0.009 0.011 0.231 0.236 0.233 15 11.164 0.369 0.221 1.969 1.979 1.970 1.981 1.961 0.008 0.007 0.009 0.006 0.008 0.230 0.232 0.210 16 11.131 0.311 0.256 1.952 1.974 1.962 1.974 1.952 0.010 0.009 0.011 0.009 0.011 0.231 0.236 0.233 17 11.153 0.316 0.277 1.978 1.972 1.970 1.982 1.964 0.007 0.008 0.008 0.006 0.004 0.222 0.233 0.206 18 11.154 0.352 0.229 1.958 1.982 1.969 1.977 1.969 0.008 0.006 0.009 0.008 0.009 0.204 0.232 0.242 19 11.135 0.315 0.251 1.949 1.974 1.963 1.975 1.961 0.010 0.009 0.011 0.009 0.010 0.233 0.235 0.230 20 11.147 0.295 0.296 1.971 1.977 1.967 1.971 1.977 0.005 0.007 0.008 0.007 0.005 0.211 0.229 0.220 21 11.135 0.315 0.250 1.949 1.974 1.963 1.975 1.961 0.010 0.009 0.011 0.009 0.010 0.233 0.235 0.230 22 11.147 0.294 0.296 1.971 1.977 1.966 1.971 1.977 0.005 0.007 0.008 0.007 0.005 0.212 0.229 0.221 23 11.132 0.325 0.245 1.955 1.975 1.962 1.975 1.955 0.011 0.009 0.011 0.009 0.011 0.230 0.232 0.228 24 11.148 0.322 0.250 1.965 1.976 1.967 1.977 1.948 0.009 0.008 0.010 0.007 0.009 0.232 0.235 0.234 37 11.195 0.385 0.211 1.976 1.979 1.975 1.979 1.972 0.006 0.005 0.007 0.006 0.006 0.231 0.224 0.234 38 11.176 0.357 0.225 1.973 1.979 1.971 1.979 1.974 0.006 0.005 0.008 0.005 0.007 0.233 0.224 0.231 39 11.174 0.341 0.233 1.976 1.979 1.973 1.978 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.234 40 11.184 0.365 0.221 1.973 1.979 1.972 1.978 1.974 0.006 0.005 0.008 0.005 0.006 0.234 0.225 0.230 41 11.175 0.341 0.233 1.976 1.979 1.973 1.978 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.234 42 11.184 0.366 0.221 1.973 1.979 1.972 1.978 1.974 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.230 43 11.185 0.369 0.219 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.229 0.223 0.235 44 11.181 0.344 0.235 1.975 1.978 1.972 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.229 0.232 45 11.180 0.358 0.225 1.973 1.979 1.973 1.978 1.976 0.006 0.005 0.007 0.006 0.006 0.227 0.225 0.236 46 11.170 0.334 0.237 1.976 1.978 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.005 0.233 0.228 0.229 47 11.185 0.368 0.219 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.229 0.223 0.235 48 11.180 0.343 0.236 1.975 1.979 1.972 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.229 0.232 61 11.168 0.328 0.238 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.227 0.233 62 11.171 0.326 0.241 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.231 0.232 63 11.167 0.327 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 64 11.163 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.230 0.228 0.232 65 11.168 0.328 0.239 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 66 11.163 0.320 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.230 0.228 0.232 67 11.172 0.338 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.228 68 11.177 0.343 0.231 1.975 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.231 0.231 69 11.176 0.344 0.230 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.232 0.229 0.229 70 11.173 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 71 11.175 0.344 0.230 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.232 0.229 0.229 72 11.172 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.229 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.229 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.074 0.538 0.033 0.217 0.229 0.223 0.107 0.071 0.110 0.132 0.093 0.080 0.103 0.139 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 8. Mean atomic displacement = 0.0232 * Maximum dynamic memory allocated = 336 MB siesta: ============================== Begin CG move = 27 ============================== outcoor: Atomic coordinates (fractional): 0.46575250 0.43545312 0.38393729 1 1 O 0.48473036 0.91889550 0.37591409 1 2 O 0.98646530 0.17174187 0.37578356 1 3 O 0.98225764 0.67324652 0.37773422 1 4 O 0.64888535 0.17168934 0.37590045 1 5 O 0.65328815 0.67330494 0.37778719 1 6 O 0.81801470 0.42324325 0.37615484 1 7 O 0.81771416 0.92337913 0.37406295 1 8 O 0.17001205 0.43557433 0.38391611 1 9 O 0.15067692 0.91884610 0.37597576 1 10 O 0.31772021 0.16561264 0.37672390 1 11 O 0.31765663 0.65871032 0.38150269 1 12 O 0.65216601 0.33815066 0.36800096 2 13 Zn 0.65194213 0.83760050 0.36638606 2 14 Zn 0.98354290 0.33817923 0.36803859 2 15 Zn 0.98346429 0.83757716 0.36645709 2 16 Zn 0.31768346 0.32528339 0.36463373 2 17 Zn 0.31771068 0.83670359 0.36810943 2 18 Zn 0.48484537 0.08573204 0.36580531 2 19 Zn 0.50139323 0.59714571 0.36173922 2 20 Zn 0.15047404 0.08561862 0.36583361 2 21 Zn 0.13420638 0.59703979 0.36174285 2 22 Zn 0.81774344 0.08955223 0.36597439 2 23 Zn 0.81777501 0.58956655 0.36741594 2 24 Zn 0.64738672 0.33250975 0.32455732 1 25 O 0.65057539 0.82803505 0.32284787 1 26 O 0.98805038 0.33281791 0.32458740 1 27 O 0.98484384 0.82817620 0.32291701 1 28 O 0.31769800 0.33217729 0.32369633 1 29 O 0.31767753 0.82907358 0.32481360 1 30 O 0.48376913 0.08114287 0.32229122 1 31 O 0.48249348 0.58137377 0.32138152 1 32 O 0.15182269 0.08105963 0.32233530 1 33 O 0.15280224 0.58135692 0.32134820 1 34 O 0.81752513 0.08205968 0.32230448 1 35 O 0.81739840 0.58043786 0.32304325 1 36 O 0.81770731 0.41184439 0.31046695 2 37 Zn 0.81771953 0.91320621 0.30967886 2 38 Zn 0.15067661 0.41206417 0.30896079 2 39 Zn 0.15148809 0.91272125 0.30967053 2 40 Zn 0.48478335 0.41204772 0.30900535 2 41 Zn 0.48394689 0.91275893 0.30969576 2 42 Zn 0.65060062 0.16487333 0.30919170 2 43 Zn 0.65365867 0.66320425 0.30779312 2 44 Zn 0.31772603 0.16333105 0.30872438 2 45 Zn 0.31768972 0.66984823 0.30748997 2 46 Zn 0.98479759 0.16500830 0.30931796 2 47 Zn 0.98128376 0.66325619 0.30794012 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31704046 0.51227398 0.39485594 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 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 -7.8873 D Electric field for dipole correction = 0.000000 0.000000 0.002180 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.0689 -117981.0209 -117981.1027 0.1889 -4.9174 Dipole moment in unit cell = 0.0000 0.0000 7.4623 D Electric field for dipole correction = 0.000000 0.000000 -0.002063 Ry/Bohr/e siesta: 2 -118003.8872 -117978.9837 -117979.0634 1.0136 -3.4070 Dipole moment in unit cell = 0.0000 0.0000 -7.3448 D Electric field for dipole correction = 0.000000 0.000000 0.002030 Ry/Bohr/e siesta: 3 -117980.9828 -117981.0183 -117981.0960 0.0438 -5.0049 Dipole moment in unit cell = 0.0000 0.0000 -7.1165 D Electric field for dipole correction = 0.000000 0.000000 0.001967 Ry/Bohr/e siesta: 4 -117980.9734 -117981.0156 -117981.0905 0.0411 -5.0273 Dipole moment in unit cell = 0.0000 0.0000 -7.0986 D Electric field for dipole correction = 0.000000 0.000000 0.001962 Ry/Bohr/e siesta: 5 -117980.9710 -117981.0152 -117981.0943 0.0405 -5.0286 Dipole moment in unit cell = 0.0000 0.0000 -6.9828 D Electric field for dipole correction = 0.000000 0.000000 0.001930 Ry/Bohr/e siesta: 6 -117980.9628 -117981.0116 -117981.0907 0.0368 -5.0350 Dipole moment in unit cell = 0.0000 0.0000 -7.0103 D Electric field for dipole correction = 0.000000 0.000000 0.001938 Ry/Bohr/e siesta: 7 -117980.9606 -117981.0085 -117981.0892 0.0344 -5.0291 Dipole moment in unit cell = 0.0000 0.0000 -6.8805 D Electric field for dipole correction = 0.000000 0.000000 0.001902 Ry/Bohr/e siesta: 8 -117980.9560 -117980.9913 -117981.0715 0.0221 -5.0253 Dipole moment in unit cell = 0.0000 0.0000 -6.9479 D Electric field for dipole correction = 0.000000 0.000000 0.001920 Ry/Bohr/e siesta: 9 -117980.9584 -117980.9749 -117981.0582 0.0526 -5.0045 Dipole moment in unit cell = 0.0000 0.0000 -6.8892 D Electric field for dipole correction = 0.000000 0.000000 0.001904 Ry/Bohr/e siesta: 10 -117980.9586 -117980.9640 -117981.0468 0.0098 -5.0070 Dipole moment in unit cell = 0.0000 0.0000 -6.8686 D Electric field for dipole correction = 0.000000 0.000000 0.001898 Ry/Bohr/e siesta: 11 -117980.9602 -117980.9567 -117981.0383 0.0131 -5.0071 Dipole moment in unit cell = 0.0000 0.0000 -6.8293 D Electric field for dipole correction = 0.000000 0.000000 0.001888 Ry/Bohr/e siesta: 12 -117980.9584 -117980.9506 -117981.0311 0.0090 -5.0135 Dipole moment in unit cell = 0.0000 0.0000 -6.8386 D Electric field for dipole correction = 0.000000 0.000000 0.001890 Ry/Bohr/e siesta: 13 -117980.9583 -117980.9461 -117981.0269 0.0123 -5.0151 Dipole moment in unit cell = 0.0000 0.0000 -6.8606 D Electric field for dipole correction = 0.000000 0.000000 0.001896 Ry/Bohr/e siesta: 14 -117980.9574 -117980.9456 -117981.0259 0.0080 -5.0139 Dipole moment in unit cell = 0.0000 0.0000 -6.8699 D Electric field for dipole correction = 0.000000 0.000000 0.001899 Ry/Bohr/e siesta: 15 -117980.9560 -117980.9443 -117981.0246 0.0121 -5.0177 Dipole moment in unit cell = 0.0000 0.0000 -6.8700 D Electric field for dipole correction = 0.000000 0.000000 0.001899 Ry/Bohr/e siesta: 16 -117980.9557 -117980.9444 -117981.0249 0.0109 -5.0192 Dipole moment in unit cell = 0.0000 0.0000 -6.8914 D Electric field for dipole correction = 0.000000 0.000000 0.001905 Ry/Bohr/e siesta: 17 -117980.9552 -117980.9447 -117981.0253 0.0043 -5.0188 Dipole moment in unit cell = 0.0000 0.0000 -6.8930 D Electric field for dipole correction = 0.000000 0.000000 0.001905 Ry/Bohr/e siesta: 18 -117980.9550 -117980.9456 -117981.0262 0.0033 -5.0201 Dipole moment in unit cell = 0.0000 0.0000 -6.9055 D Electric field for dipole correction = 0.000000 0.000000 0.001909 Ry/Bohr/e siesta: 19 -117980.9547 -117980.9467 -117981.0273 0.0025 -5.0201 Dipole moment in unit cell = 0.0000 0.0000 -6.9109 D Electric field for dipole correction = 0.000000 0.000000 0.001910 Ry/Bohr/e siesta: 20 -117980.9547 -117980.9472 -117981.0278 0.0028 -5.0199 Dipole moment in unit cell = 0.0000 0.0000 -6.9075 D Electric field for dipole correction = 0.000000 0.000000 0.001909 Ry/Bohr/e siesta: 21 -117980.9547 -117980.9469 -117981.0276 0.0018 -5.0199 Dipole moment in unit cell = 0.0000 0.0000 -6.9018 D Electric field for dipole correction = 0.000000 0.000000 0.001908 Ry/Bohr/e siesta: 22 -117980.9546 -117980.9474 -117981.0280 0.0017 -5.0203 Dipole moment in unit cell = 0.0000 0.0000 -6.9039 D Electric field for dipole correction = 0.000000 0.000000 0.001908 Ry/Bohr/e siesta: 23 -117980.9546 -117980.9490 -117981.0297 0.0014 -5.0204 Dipole moment in unit cell = 0.0000 0.0000 -6.9026 D Electric field for dipole correction = 0.000000 0.000000 0.001908 Ry/Bohr/e siesta: 24 -117980.9546 -117980.9502 -117981.0310 0.0012 -5.0207 Dipole moment in unit cell = 0.0000 0.0000 -6.9027 D Electric field for dipole correction = 0.000000 0.000000 0.001908 Ry/Bohr/e siesta: 25 -117980.9547 -117980.9502 -117981.0309 0.0012 -5.0207 Dipole moment in unit cell = 0.0000 0.0000 -6.9028 D Electric field for dipole correction = 0.000000 0.000000 0.001908 Ry/Bohr/e siesta: 26 -117980.9546 -117980.9502 -117981.0309 0.0010 -5.0207 Dipole moment in unit cell = 0.0000 0.0000 -6.9017 D Electric field for dipole correction = 0.000000 0.000000 0.001908 Ry/Bohr/e siesta: 27 -117980.9546 -117980.9514 -117981.0322 0.0008 -5.0205 Dipole moment in unit cell = 0.0000 0.0000 -6.9012 D Electric field for dipole correction = 0.000000 0.000000 0.001908 Ry/Bohr/e siesta: 28 -117980.9546 -117980.9516 -117981.0324 0.0008 -5.0206 Dipole moment in unit cell = 0.0000 0.0000 -6.9007 D Electric field for dipole correction = 0.000000 0.000000 0.001907 Ry/Bohr/e siesta: 29 -117980.9545 -117980.9524 -117981.0332 0.0005 -5.0204 Dipole moment in unit cell = 0.0000 0.0000 -6.9004 D Electric field for dipole correction = 0.000000 0.000000 0.001907 Ry/Bohr/e siesta: 30 -117980.9546 -117980.9526 -117981.0334 0.0005 -5.0204 Dipole moment in unit cell = 0.0000 0.0000 -6.8998 D Electric field for dipole correction = 0.000000 0.000000 0.001907 Ry/Bohr/e siesta: E_KS(eV) = -117980.9532 siesta: Atomic forces (eV/Ang): 1 -0.147706 0.055404 -0.066641 2 0.048921 0.014010 0.067105 3 0.003510 -0.027136 0.090898 4 -0.014755 0.020874 0.280321 5 0.011034 -0.017890 0.065979 6 0.021939 0.030455 0.268351 7 -0.034613 -0.061865 0.222497 8 -0.005589 -0.120081 0.119629 9 -0.071965 -0.058962 -0.104000 10 -0.041844 0.013082 0.066116 11 -0.013613 -0.050305 0.116937 12 -0.001562 -0.483193 0.151368 13 -0.156382 0.037122 -0.024670 14 -0.052204 0.077076 -0.085489 15 0.149286 0.036376 -0.051199 16 0.056080 0.088626 -0.078353 17 0.027598 -0.400822 -0.230620 18 -0.005711 0.102214 -0.077784 19 -0.008820 -0.036992 0.023291 20 0.261576 0.087377 -0.364878 21 0.042894 -0.034323 0.012611 22 -0.274756 0.143397 -0.438189 23 -0.030302 0.105592 -0.091043 24 -0.023581 -0.050303 -0.057123 25 0.067838 -0.039177 0.027379 26 -0.032244 0.027012 -0.025566 27 -0.062527 -0.041148 0.026818 28 0.032476 0.030573 -0.026769 29 -0.002792 -0.022885 -0.159072 30 0.003151 -0.090827 -0.048344 31 0.049086 0.016796 -0.003661 32 -0.016181 0.026911 0.054970 33 -0.063488 0.018829 -0.011626 34 0.018523 0.030291 0.080469 35 0.016437 0.033696 -0.012013 36 0.001574 0.048199 0.008952 37 -0.002550 0.113990 0.019717 38 0.001956 -0.047379 -0.015462 39 0.049632 0.054077 -0.112039 40 -0.027601 -0.013426 0.008895 41 -0.055170 0.056454 -0.120298 42 0.018595 -0.020694 0.002301 43 0.024121 0.008127 -0.050544 44 -0.014095 0.000294 0.010946 45 -0.003721 -0.043101 -0.022406 46 -0.001404 0.072445 0.025394 47 -0.017343 0.010774 -0.065898 48 0.014471 -0.002487 0.041974 49 -0.001514 -0.031894 0.592335 50 -0.001510 -0.056841 0.268979 51 0.037733 0.007753 0.185983 52 0.063944 -0.078730 0.341732 53 -0.035261 0.007476 0.198693 54 -0.061438 -0.086254 0.342860 55 -0.023923 0.072783 0.536798 56 -0.022157 -0.020454 0.202844 57 0.018029 0.068941 0.482430 58 0.014924 -0.030883 0.147018 59 -0.001059 0.084471 0.451746 60 0.001904 0.037909 0.128304 61 -0.011089 0.036038 0.128510 62 -0.004379 -0.060477 0.020952 63 0.035840 0.038712 0.099449 64 0.036791 -0.009343 -0.007437 65 -0.016057 0.035278 0.105581 66 -0.026463 -0.008348 0.005838 67 -0.001945 -0.087582 -0.130853 68 -0.000794 0.080404 -0.159497 69 -0.063751 -0.081255 -0.075311 70 -0.022905 0.044049 -0.057993 71 0.069361 -0.078114 -0.082407 72 0.026644 0.053663 -0.064328 73 0.001307 -0.001553 -0.056513 74 -0.001244 0.017372 -0.018002 75 -0.003061 -0.002067 -0.041783 76 -0.004881 0.013721 0.008619 77 0.006178 -0.002569 -0.046054 78 0.010870 0.011565 -0.001138 79 0.000481 0.016212 0.013283 80 0.000443 -0.017804 0.017954 81 0.009588 0.015846 -0.008216 82 0.005200 -0.013871 0.012748 83 -0.007343 0.015787 -0.002480 84 -0.004050 -0.016697 0.020293 85 -0.003173 0.032934 0.102420 86 -0.004953 0.039981 0.079463 87 -0.002061 0.035656 0.102715 88 -0.003880 0.042197 0.074849 89 0.003117 0.031206 0.109451 90 0.005857 0.039323 0.084603 91 -0.005052 -0.029536 -0.103129 92 -0.002716 -0.007855 -0.108161 93 0.000587 -0.028339 -0.098648 94 0.001217 -0.007396 -0.104722 95 0.003526 -0.032271 -0.111316 96 0.000973 -0.002691 -0.105047 97 0.000233 0.023558 0.153652 98 0.001076 0.019992 0.161474 99 0.000819 0.023248 0.152172 100 0.001675 0.020650 0.159723 101 -0.000512 0.022073 0.151908 102 -0.001125 0.020091 0.160244 103 0.002093 -0.015051 0.014355 104 0.002098 -0.021466 0.014975 105 -0.002297 -0.014014 0.014664 106 -0.001492 -0.020134 0.013604 107 0.000612 -0.012964 0.015774 108 0.000592 -0.019366 0.017147 109 0.000898 -0.169836 -0.167642 110 0.001013 -0.169963 -0.172768 111 -0.000936 -0.168885 -0.167948 112 -0.001046 -0.169346 -0.172293 113 -0.001031 -0.168030 -0.168293 114 -0.000891 -0.170462 -0.171651 115 -0.001384 0.067625 -0.202250 116 -0.001832 0.072044 -0.203477 117 0.000615 0.067237 -0.201041 118 -0.000025 0.070272 -0.204449 119 0.000464 0.064989 -0.203917 120 -0.000011 0.071716 -0.203550 121 -0.000419 0.067675 -0.342221 122 -0.000472 0.065982 -0.338740 123 0.000011 0.068616 -0.337051 124 0.000260 0.066992 -0.335643 125 0.000255 0.067056 -0.350146 126 0.000394 0.064682 -0.350079 127 -0.000055 -0.029886 -0.205423 128 -0.000029 -0.030649 -0.207617 129 0.000039 -0.030742 -0.210358 130 -0.000042 -0.031108 -0.209784 131 0.000031 -0.028763 -0.197119 132 0.000002 -0.029032 -0.196006 133 0.235094 0.203578 0.118089 ---------------------------------------- Tot -0.009292 -0.368088 -1.439039 ---------------------------------------- Max 0.592335 Res 0.115647 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.483193 constrained Stress-tensor-Voigt (kbar): -20.24 -19.90 -9.47 -0.01 -0.16 -0.05 (Free)E + p*V (eV/cell) -117926.3109 Target enthalpy (eV/cell) -117981.0339 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.742 1.821 -0.019 1.727 1.724 1.732 -0.092 -0.082 -0.099 0.007 0.005 0.004 0.007 0.008 2 6.749 1.846 -0.027 1.667 1.900 1.624 -0.080 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 3 6.750 1.847 -0.027 1.640 1.908 1.645 -0.074 -0.139 -0.078 0.006 0.006 0.004 0.006 0.007 4 6.768 1.855 -0.032 1.644 1.890 1.671 -0.078 -0.137 -0.076 0.007 0.007 0.005 0.006 0.006 5 6.748 1.847 -0.027 1.640 1.907 1.644 -0.074 -0.139 -0.078 0.006 0.006 0.004 0.006 0.007 6 6.767 1.855 -0.032 1.644 1.889 1.670 -0.078 -0.137 -0.075 0.007 0.007 0.005 0.006 0.006 7 6.770 1.841 -0.028 1.643 1.928 1.655 -0.078 -0.143 -0.076 0.007 0.006 0.003 0.006 0.006 8 6.746 1.845 -0.026 1.640 1.899 1.647 -0.076 -0.136 -0.077 0.007 0.006 0.004 0.006 0.007 9 6.749 1.821 -0.021 1.730 1.725 1.740 -0.093 -0.082 -0.102 0.007 0.005 0.004 0.007 0.008 10 6.749 1.846 -0.027 1.667 1.900 1.625 -0.080 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.760 1.852 -0.030 1.663 1.901 1.634 -0.073 -0.137 -0.079 0.006 0.006 0.004 0.006 0.007 12 6.755 1.818 -0.021 1.730 1.730 1.746 -0.102 -0.083 -0.093 0.009 0.008 0.004 0.004 0.006 25 6.796 1.859 -0.041 1.762 1.741 1.748 -0.103 -0.104 -0.098 0.006 0.007 0.006 0.007 0.006 26 6.795 1.859 -0.040 1.751 1.753 1.746 -0.100 -0.108 -0.099 0.006 0.008 0.006 0.008 0.006 27 6.796 1.858 -0.041 1.762 1.741 1.748 -0.103 -0.104 -0.098 0.007 0.007 0.006 0.007 0.006 28 6.795 1.859 -0.040 1.751 1.753 1.746 -0.100 -0.108 -0.099 0.006 0.008 0.006 0.008 0.006 29 6.818 1.858 -0.044 1.782 1.735 1.766 -0.108 -0.100 -0.104 0.007 0.008 0.006 0.008 0.007 30 6.796 1.858 -0.040 1.757 1.738 1.756 -0.100 -0.105 -0.102 0.006 0.007 0.006 0.008 0.006 31 6.804 1.859 -0.042 1.754 1.760 1.747 -0.101 -0.109 -0.099 0.007 0.008 0.005 0.008 0.007 32 6.820 1.859 -0.045 1.773 1.736 1.777 -0.107 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.804 1.859 -0.042 1.754 1.760 1.747 -0.101 -0.109 -0.099 0.007 0.008 0.005 0.008 0.007 34 6.820 1.859 -0.045 1.773 1.736 1.777 -0.107 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 35 6.800 1.860 -0.041 1.752 1.754 1.749 -0.100 -0.109 -0.099 0.007 0.008 0.005 0.008 0.006 36 6.793 1.859 -0.040 1.740 1.761 1.743 -0.098 -0.108 -0.097 0.006 0.008 0.006 0.007 0.006 49 6.812 1.855 -0.041 1.760 1.754 1.760 -0.102 -0.105 -0.102 0.007 0.007 0.006 0.007 0.006 50 6.818 1.855 -0.041 1.768 1.751 1.763 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 51 6.827 1.854 -0.042 1.770 1.758 1.768 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.817 1.855 -0.041 1.769 1.751 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.826 1.854 -0.042 1.770 1.758 1.768 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.818 1.855 -0.041 1.769 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.813 1.856 -0.041 1.757 1.757 1.760 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.824 1.856 -0.043 1.766 1.760 1.767 -0.105 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 57 6.812 1.856 -0.041 1.758 1.756 1.761 -0.102 -0.107 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.824 1.856 -0.043 1.766 1.759 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.817 1.856 -0.042 1.760 1.760 1.762 -0.103 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 60 6.829 1.855 -0.043 1.769 1.760 1.771 -0.106 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.163 0.366 0.224 1.969 1.979 1.970 1.981 1.962 0.008 0.007 0.009 0.006 0.008 0.231 0.232 0.209 14 11.128 0.307 0.258 1.952 1.974 1.961 1.974 1.951 0.010 0.009 0.011 0.009 0.011 0.230 0.236 0.233 15 11.162 0.365 0.224 1.969 1.979 1.970 1.981 1.961 0.008 0.007 0.009 0.006 0.008 0.231 0.232 0.209 16 11.127 0.307 0.258 1.952 1.974 1.961 1.974 1.951 0.011 0.009 0.011 0.009 0.011 0.230 0.236 0.232 17 11.148 0.307 0.284 1.979 1.971 1.970 1.982 1.965 0.007 0.008 0.008 0.006 0.004 0.222 0.233 0.205 18 11.143 0.337 0.235 1.956 1.981 1.967 1.976 1.968 0.008 0.006 0.010 0.008 0.009 0.205 0.233 0.242 19 11.136 0.315 0.250 1.950 1.974 1.963 1.974 1.961 0.010 0.009 0.011 0.009 0.010 0.233 0.235 0.230 20 11.148 0.294 0.296 1.970 1.978 1.968 1.971 1.976 0.005 0.007 0.008 0.007 0.006 0.211 0.231 0.219 21 11.136 0.315 0.250 1.950 1.974 1.963 1.974 1.961 0.010 0.009 0.011 0.009 0.010 0.233 0.235 0.230 22 11.147 0.293 0.298 1.970 1.978 1.968 1.971 1.976 0.005 0.007 0.008 0.007 0.006 0.210 0.231 0.219 23 11.127 0.315 0.250 1.953 1.974 1.961 1.975 1.953 0.011 0.009 0.011 0.009 0.011 0.231 0.233 0.229 24 11.146 0.318 0.252 1.964 1.976 1.966 1.977 1.949 0.009 0.008 0.010 0.007 0.009 0.231 0.236 0.233 37 11.197 0.388 0.209 1.976 1.979 1.975 1.979 1.972 0.006 0.005 0.007 0.006 0.006 0.232 0.224 0.233 38 11.178 0.360 0.223 1.973 1.979 1.971 1.979 1.974 0.006 0.005 0.008 0.005 0.007 0.232 0.224 0.231 39 11.174 0.342 0.232 1.976 1.979 1.973 1.978 1.974 0.005 0.005 0.007 0.005 0.006 0.229 0.229 0.233 40 11.185 0.367 0.220 1.974 1.979 1.972 1.978 1.974 0.006 0.005 0.008 0.005 0.006 0.234 0.225 0.231 41 11.174 0.342 0.232 1.976 1.979 1.973 1.978 1.974 0.005 0.005 0.007 0.005 0.006 0.229 0.229 0.233 42 11.186 0.367 0.221 1.974 1.979 1.972 1.978 1.974 0.006 0.005 0.008 0.005 0.006 0.234 0.225 0.231 43 11.190 0.376 0.215 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.229 0.223 0.235 44 11.183 0.349 0.232 1.975 1.979 1.972 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.228 0.233 45 11.182 0.361 0.224 1.974 1.979 1.974 1.978 1.976 0.006 0.005 0.007 0.006 0.006 0.226 0.225 0.236 46 11.174 0.341 0.233 1.976 1.978 1.973 1.979 1.976 0.005 0.006 0.007 0.005 0.005 0.233 0.228 0.230 47 11.189 0.376 0.215 1.974 1.979 1.973 1.979 1.975 0.006 0.005 0.008 0.006 0.006 0.229 0.224 0.235 48 11.182 0.348 0.232 1.975 1.979 1.972 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.228 0.232 61 11.168 0.329 0.238 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 62 11.171 0.326 0.240 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.230 0.232 63 11.168 0.328 0.238 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 64 11.163 0.320 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.230 0.228 0.232 65 11.169 0.329 0.238 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 66 11.163 0.320 0.242 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.230 0.228 0.232 67 11.173 0.340 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.229 68 11.177 0.343 0.231 1.975 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.231 0.231 69 11.176 0.345 0.229 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.232 0.229 0.229 70 11.173 0.342 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 71 11.176 0.345 0.229 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.232 0.229 0.229 72 11.172 0.342 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.229 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.080 0.530 0.034 0.211 0.230 0.215 0.115 0.076 0.113 0.136 0.097 0.079 0.104 0.142 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 340 MB siesta: ============================== Begin CG move = 28 ============================== outcoor: Atomic coordinates (fractional): 0.46569898 0.43570639 0.38408012 1 1 O 0.48496123 0.91904333 0.37590255 1 2 O 0.98661939 0.17183077 0.37574657 1 3 O 0.98253623 0.67300512 0.37771892 1 4 O 0.64873690 0.17175026 0.37586153 1 5 O 0.65303611 0.67307491 0.37776669 1 6 O 0.81802169 0.42323107 0.37605919 1 7 O 0.81771206 0.92326543 0.37406462 1 8 O 0.16980587 0.43575439 0.38406184 1 9 O 0.15044929 0.91899010 0.37596794 1 10 O 0.31771480 0.16591730 0.37664580 1 11 O 0.31763282 0.65844598 0.38150937 1 12 O 0.65193836 0.33824283 0.36800591 2 13 Zn 0.65198162 0.83752036 0.36639523 2 14 Zn 0.98388913 0.33833003 0.36804604 2 15 Zn 0.98343806 0.83750241 0.36646089 2 16 Zn 0.31769700 0.32553872 0.36468181 2 17 Zn 0.31770617 0.83687144 0.36808652 2 18 Zn 0.48474001 0.08576485 0.36581543 2 19 Zn 0.50113811 0.59719935 0.36164276 2 20 Zn 0.15060836 0.08564699 0.36584512 2 21 Zn 0.13444062 0.59711919 0.36163379 2 22 Zn 0.81771588 0.08970179 0.36594353 2 23 Zn 0.81776039 0.58972291 0.36734496 2 24 Zn 0.64740131 0.33242136 0.32452526 1 25 O 0.65055964 0.82805662 0.32281492 1 26 O 0.98803702 0.33271643 0.32456073 1 27 O 0.98486596 0.82819052 0.32288085 1 28 O 0.31770233 0.33213603 0.32367989 1 29 O 0.31767591 0.82884192 0.32478422 1 30 O 0.48380083 0.08113142 0.32223826 1 31 O 0.48256356 0.58132906 0.32136498 1 32 O 0.15178548 0.08104334 0.32228095 1 33 O 0.15274132 0.58130370 0.32133164 1 34 O 0.81753080 0.08207940 0.32224489 1 35 O 0.81740725 0.58038889 0.32300033 1 36 O 0.81770524 0.41183054 0.31044396 2 37 Zn 0.81772372 0.91317521 0.30966756 2 38 Zn 0.15073211 0.41209818 0.30891765 2 39 Zn 0.15148296 0.91268586 0.30966495 2 40 Zn 0.48472055 0.41208283 0.30895852 2 41 Zn 0.48394364 0.91271507 0.30968761 2 42 Zn 0.65060264 0.16482784 0.30915757 2 43 Zn 0.65387356 0.66325399 0.30778263 2 44 Zn 0.31772119 0.16328661 0.30867301 2 45 Zn 0.31768661 0.66970437 0.30750112 2 46 Zn 0.98480034 0.16495513 0.30929873 2 47 Zn 0.98108027 0.66330300 0.30792455 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31721673 0.51271095 0.39506474 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 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 -6.6958 D Electric field for dipole correction = 0.000000 0.000000 0.001851 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117980.9605 -117980.9396 -117981.0203 0.0173 -5.0286 Dipole moment in unit cell = 0.0000 0.0000 -12.9317 D Electric field for dipole correction = 0.000000 0.000000 0.003574 Ry/Bohr/e siesta: 2 -117982.8018 -117980.6938 -117980.7783 0.8763 -3.8871 Dipole moment in unit cell = 0.0000 0.0000 -6.9156 D Electric field for dipole correction = 0.000000 0.000000 0.001911 Ry/Bohr/e siesta: 3 -117980.9581 -117980.9374 -117981.0080 0.0147 -5.0084 Dipole moment in unit cell = 0.0000 0.0000 -6.9243 D Electric field for dipole correction = 0.000000 0.000000 0.001914 Ry/Bohr/e siesta: 4 -117980.9582 -117980.9375 -117981.0176 0.0145 -5.0077 Dipole moment in unit cell = 0.0000 0.0000 -6.8894 D Electric field for dipole correction = 0.000000 0.000000 0.001904 Ry/Bohr/e siesta: 5 -117980.9575 -117980.9389 -117981.0188 0.0138 -5.0128 Dipole moment in unit cell = 0.0000 0.0000 -6.8694 D Electric field for dipole correction = 0.000000 0.000000 0.001899 Ry/Bohr/e siesta: 6 -117980.9572 -117980.9399 -117981.0203 0.0132 -5.0157 Dipole moment in unit cell = 0.0000 0.0000 -6.8555 D Electric field for dipole correction = 0.000000 0.000000 0.001895 Ry/Bohr/e siesta: 7 -117980.9570 -117980.9491 -117981.0299 0.0051 -5.0270 Dipole moment in unit cell = 0.0000 0.0000 -6.8460 D Electric field for dipole correction = 0.000000 0.000000 0.001892 Ry/Bohr/e siesta: 8 -117980.9569 -117980.9514 -117981.0329 0.0055 -5.0287 Dipole moment in unit cell = 0.0000 0.0000 -6.8813 D Electric field for dipole correction = 0.000000 0.000000 0.001902 Ry/Bohr/e siesta: 9 -117980.9570 -117980.9530 -117981.0348 0.0028 -5.0239 Dipole moment in unit cell = 0.0000 0.0000 -6.8885 D Electric field for dipole correction = 0.000000 0.000000 0.001904 Ry/Bohr/e siesta: 10 -117980.9568 -117980.9535 -117981.0344 0.0018 -5.0220 Dipole moment in unit cell = 0.0000 0.0000 -6.9115 D Electric field for dipole correction = 0.000000 0.000000 0.001910 Ry/Bohr/e siesta: 11 -117980.9567 -117980.9545 -117981.0354 0.0011 -5.0170 Dipole moment in unit cell = 0.0000 0.0000 -6.8883 D Electric field for dipole correction = 0.000000 0.000000 0.001904 Ry/Bohr/e siesta: 12 -117980.9567 -117980.9554 -117981.0361 0.0016 -5.0187 Dipole moment in unit cell = 0.0000 0.0000 -6.8910 D Electric field for dipole correction = 0.000000 0.000000 0.001905 Ry/Bohr/e siesta: 13 -117980.9568 -117980.9555 -117981.0364 0.0011 -5.0181 Dipole moment in unit cell = 0.0000 0.0000 -6.8830 D Electric field for dipole correction = 0.000000 0.000000 0.001902 Ry/Bohr/e siesta: 14 -117980.9568 -117980.9558 -117981.0367 0.0004 -5.0187 Dipole moment in unit cell = 0.0000 0.0000 -6.8839 D Electric field for dipole correction = 0.000000 0.000000 0.001903 Ry/Bohr/e siesta: E_KS(eV) = -117980.9559 siesta: Atomic forces (eV/Ang): 1 -0.133978 0.046359 -0.090519 2 0.007875 -0.010472 0.068422 3 -0.016252 -0.031976 0.092175 4 -0.040344 0.045856 0.271229 5 0.027203 -0.017549 0.073213 6 0.037783 0.049792 0.261327 7 -0.033837 -0.052395 0.226598 8 -0.003637 -0.076263 0.111567 9 0.007151 -0.023373 -0.109438 10 -0.002076 -0.009729 0.066464 11 -0.010121 -0.081757 0.130012 12 0.002710 -0.375215 0.126346 13 -0.133491 0.029469 -0.029053 14 -0.056956 0.074814 -0.089210 15 0.109194 0.020638 -0.051069 16 0.059040 0.083122 -0.077195 17 0.018709 -0.302120 -0.208160 18 -0.004215 0.091138 -0.066807 19 -0.001357 -0.028746 -0.001733 20 0.231887 0.065418 -0.289922 21 0.025091 -0.026018 -0.011817 22 -0.238386 0.096223 -0.335602 23 -0.018553 0.073476 -0.086059 24 -0.015452 -0.070058 -0.030490 25 0.053182 -0.025173 0.030816 26 -0.027783 0.019880 -0.013348 27 -0.049046 -0.026652 0.027174 28 0.027418 0.023634 -0.012073 29 -0.002843 -0.016159 -0.138013 30 0.003095 -0.065276 -0.032311 31 0.039243 0.012311 0.014471 32 -0.015744 0.028055 0.023385 33 -0.051048 0.014544 0.008726 34 0.017721 0.032813 0.043132 35 0.013679 0.024330 0.011761 36 0.002076 0.049643 0.017368 37 -0.001185 0.098717 0.022781 38 -0.000452 -0.038311 -0.012888 39 0.046047 0.024286 -0.086048 40 -0.020519 -0.008318 0.008836 41 -0.039956 0.031497 -0.096408 42 0.012862 -0.012624 0.005577 43 0.020579 0.010334 -0.036691 44 -0.028582 -0.003431 0.011478 45 -0.003193 -0.034004 0.002233 46 -0.004249 0.081513 -0.001276 47 -0.016683 0.014234 -0.059568 48 0.031719 -0.009795 0.038964 49 -0.001606 -0.030721 0.584673 50 -0.001564 -0.057928 0.261777 51 0.038735 0.009115 0.170473 52 0.064606 -0.079458 0.335898 53 -0.036237 0.008692 0.181964 54 -0.062054 -0.086778 0.336498 55 -0.024355 0.073938 0.524817 56 -0.021892 -0.021757 0.198524 57 0.018300 0.070046 0.472376 58 0.014791 -0.032177 0.141351 59 -0.000862 0.087057 0.436308 60 0.001841 0.034658 0.130358 61 -0.010282 0.035355 0.128793 62 -0.004593 -0.060560 0.018568 63 0.037252 0.036382 0.099087 64 0.036157 -0.005976 -0.008666 65 -0.018295 0.033209 0.105562 66 -0.025575 -0.005308 0.004413 67 -0.002143 -0.088699 -0.133945 68 -0.000993 0.080245 -0.158018 69 -0.065276 -0.083634 -0.076070 70 -0.022189 0.045876 -0.058122 71 0.071063 -0.079654 -0.083578 72 0.026116 0.055075 -0.064369 73 0.001204 -0.001398 -0.056896 74 -0.001236 0.017130 -0.017943 75 -0.003299 -0.001643 -0.041730 76 -0.004728 0.013167 0.008825 77 0.006484 -0.002205 -0.046231 78 0.010726 0.011076 -0.000894 79 0.000496 0.016373 0.014556 80 0.000469 -0.017949 0.017203 81 0.009870 0.016224 -0.007793 82 0.005206 -0.014118 0.012268 83 -0.007657 0.016058 -0.001832 84 -0.004074 -0.016870 0.019810 85 -0.003247 0.032614 0.102498 86 -0.005023 0.040299 0.079306 87 -0.002142 0.035137 0.102253 88 -0.003882 0.042614 0.074991 89 0.003269 0.030857 0.109324 90 0.005921 0.039637 0.084495 91 -0.005316 -0.029294 -0.103644 92 -0.002674 -0.008056 -0.107900 93 0.000658 -0.028136 -0.098881 94 0.001224 -0.007520 -0.104508 95 0.003724 -0.031990 -0.111867 96 0.000928 -0.002967 -0.104829 97 0.000251 0.023708 0.153824 98 0.001078 0.019856 0.161560 99 0.000842 0.023352 0.152245 100 0.001707 0.020549 0.159762 101 -0.000536 0.022183 0.152022 102 -0.001139 0.019994 0.160289 103 0.002089 -0.015099 0.014545 104 0.002083 -0.021431 0.014924 105 -0.002327 -0.014072 0.014926 106 -0.001489 -0.020065 0.013572 107 0.000644 -0.013016 0.016006 108 0.000593 -0.019334 0.017107 109 0.000917 -0.169966 -0.167710 110 0.001027 -0.169873 -0.172826 111 -0.000965 -0.169019 -0.168002 112 -0.001067 -0.169260 -0.172352 113 -0.001018 -0.168149 -0.168331 114 -0.000890 -0.170391 -0.171688 115 -0.001408 0.067579 -0.202307 116 -0.001837 0.072086 -0.203469 117 0.000640 0.067202 -0.201115 118 -0.000017 0.070309 -0.204442 119 0.000461 0.064958 -0.204030 120 -0.000015 0.071767 -0.203545 121 -0.000417 0.067674 -0.342324 122 -0.000462 0.065946 -0.338841 123 0.000007 0.068608 -0.337156 124 0.000267 0.066942 -0.335762 125 0.000253 0.067053 -0.350239 126 0.000399 0.064647 -0.350195 127 -0.000055 -0.029870 -0.205286 128 -0.000030 -0.030630 -0.207487 129 0.000039 -0.030727 -0.210222 130 -0.000042 -0.031089 -0.209654 131 0.000030 -0.028748 -0.196982 132 0.000003 -0.029013 -0.195877 133 0.146978 0.091370 0.048422 ---------------------------------------- Tot -0.011230 -0.381254 -1.343026 ---------------------------------------- Max 0.584673 Res 0.108937 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.375215 constrained Stress-tensor-Voigt (kbar): -20.15 -19.89 -9.46 -0.01 -0.16 -0.03 (Free)E + p*V (eV/cell) -117926.4373 Target enthalpy (eV/cell) -117981.0368 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.741 1.820 -0.019 1.728 1.723 1.732 -0.092 -0.082 -0.099 0.007 0.005 0.004 0.007 0.008 2 6.749 1.846 -0.027 1.667 1.901 1.625 -0.079 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 3 6.750 1.847 -0.027 1.640 1.908 1.645 -0.074 -0.139 -0.078 0.006 0.006 0.004 0.006 0.007 4 6.768 1.855 -0.032 1.644 1.890 1.671 -0.078 -0.137 -0.076 0.007 0.007 0.005 0.006 0.006 5 6.748 1.847 -0.027 1.640 1.907 1.644 -0.074 -0.139 -0.078 0.006 0.006 0.004 0.006 0.007 6 6.767 1.855 -0.032 1.644 1.889 1.670 -0.078 -0.137 -0.075 0.007 0.007 0.005 0.006 0.006 7 6.770 1.841 -0.028 1.643 1.928 1.654 -0.078 -0.143 -0.076 0.007 0.006 0.003 0.006 0.006 8 6.746 1.845 -0.026 1.640 1.899 1.647 -0.076 -0.136 -0.076 0.007 0.006 0.004 0.006 0.007 9 6.746 1.821 -0.020 1.730 1.723 1.737 -0.093 -0.082 -0.101 0.007 0.005 0.004 0.007 0.008 10 6.749 1.846 -0.027 1.667 1.900 1.625 -0.079 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.761 1.851 -0.030 1.663 1.902 1.634 -0.073 -0.137 -0.079 0.006 0.006 0.004 0.006 0.007 12 6.757 1.818 -0.022 1.735 1.729 1.747 -0.103 -0.083 -0.094 0.009 0.008 0.004 0.004 0.006 25 6.796 1.859 -0.040 1.761 1.740 1.748 -0.102 -0.104 -0.098 0.006 0.007 0.006 0.007 0.006 26 6.795 1.859 -0.040 1.751 1.754 1.746 -0.100 -0.108 -0.099 0.006 0.008 0.006 0.008 0.007 27 6.796 1.859 -0.040 1.761 1.740 1.748 -0.102 -0.104 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.795 1.859 -0.040 1.750 1.753 1.746 -0.100 -0.108 -0.099 0.006 0.008 0.006 0.008 0.006 29 6.817 1.858 -0.044 1.782 1.735 1.765 -0.108 -0.100 -0.104 0.007 0.008 0.006 0.007 0.007 30 6.797 1.858 -0.040 1.757 1.739 1.757 -0.100 -0.105 -0.102 0.006 0.007 0.006 0.008 0.006 31 6.804 1.859 -0.042 1.754 1.761 1.747 -0.101 -0.109 -0.099 0.007 0.008 0.005 0.008 0.007 32 6.821 1.859 -0.045 1.773 1.735 1.778 -0.107 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.804 1.859 -0.042 1.754 1.760 1.747 -0.101 -0.109 -0.099 0.007 0.008 0.005 0.008 0.007 34 6.821 1.859 -0.045 1.773 1.735 1.777 -0.107 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 35 6.800 1.860 -0.041 1.752 1.755 1.749 -0.100 -0.109 -0.099 0.007 0.008 0.005 0.008 0.006 36 6.794 1.859 -0.040 1.740 1.762 1.743 -0.098 -0.108 -0.097 0.006 0.008 0.006 0.007 0.006 49 6.812 1.855 -0.041 1.760 1.754 1.760 -0.102 -0.105 -0.102 0.007 0.007 0.006 0.007 0.006 50 6.818 1.855 -0.041 1.768 1.751 1.763 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 51 6.827 1.854 -0.042 1.770 1.758 1.768 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.818 1.855 -0.041 1.769 1.751 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.827 1.854 -0.042 1.770 1.758 1.768 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.818 1.855 -0.041 1.769 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.813 1.856 -0.041 1.757 1.757 1.761 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.825 1.856 -0.043 1.766 1.760 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.813 1.856 -0.041 1.758 1.756 1.761 -0.102 -0.107 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.824 1.856 -0.043 1.766 1.759 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.818 1.856 -0.042 1.760 1.760 1.762 -0.103 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 60 6.829 1.855 -0.043 1.768 1.760 1.771 -0.106 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.770 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.163 0.367 0.223 1.969 1.979 1.970 1.981 1.962 0.008 0.007 0.009 0.006 0.008 0.231 0.232 0.209 14 11.129 0.308 0.258 1.952 1.974 1.961 1.974 1.951 0.010 0.009 0.011 0.009 0.011 0.230 0.236 0.233 15 11.162 0.365 0.224 1.969 1.979 1.970 1.981 1.961 0.008 0.007 0.009 0.006 0.008 0.231 0.232 0.209 16 11.128 0.308 0.258 1.952 1.974 1.961 1.974 1.951 0.011 0.009 0.011 0.009 0.011 0.230 0.236 0.233 17 11.148 0.308 0.283 1.979 1.971 1.970 1.982 1.965 0.007 0.008 0.008 0.006 0.004 0.222 0.233 0.205 18 11.145 0.340 0.234 1.957 1.981 1.968 1.976 1.968 0.008 0.006 0.010 0.008 0.009 0.205 0.233 0.242 19 11.136 0.315 0.250 1.950 1.974 1.963 1.974 1.961 0.010 0.009 0.011 0.009 0.010 0.233 0.235 0.230 20 11.148 0.294 0.296 1.970 1.978 1.968 1.971 1.976 0.005 0.007 0.008 0.007 0.006 0.211 0.231 0.219 21 11.136 0.315 0.250 1.950 1.974 1.963 1.975 1.961 0.010 0.009 0.011 0.009 0.010 0.233 0.235 0.230 22 11.147 0.293 0.297 1.970 1.978 1.968 1.971 1.976 0.005 0.007 0.008 0.007 0.006 0.211 0.231 0.220 23 11.128 0.317 0.249 1.954 1.975 1.961 1.975 1.953 0.011 0.009 0.011 0.009 0.011 0.231 0.233 0.229 24 11.146 0.318 0.251 1.964 1.976 1.967 1.977 1.949 0.009 0.008 0.010 0.007 0.009 0.231 0.236 0.234 37 11.197 0.387 0.209 1.976 1.979 1.975 1.979 1.972 0.006 0.005 0.007 0.006 0.006 0.232 0.224 0.233 38 11.177 0.360 0.223 1.973 1.979 1.971 1.979 1.974 0.006 0.005 0.008 0.005 0.007 0.232 0.224 0.231 39 11.174 0.342 0.232 1.976 1.979 1.973 1.978 1.974 0.005 0.005 0.007 0.005 0.006 0.229 0.229 0.233 40 11.185 0.367 0.221 1.974 1.979 1.972 1.978 1.974 0.006 0.005 0.008 0.005 0.006 0.234 0.225 0.231 41 11.174 0.342 0.232 1.976 1.979 1.973 1.978 1.974 0.005 0.005 0.007 0.005 0.006 0.229 0.229 0.233 42 11.185 0.367 0.221 1.974 1.979 1.972 1.978 1.974 0.006 0.005 0.008 0.005 0.006 0.234 0.225 0.231 43 11.189 0.375 0.216 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.229 0.223 0.235 44 11.182 0.348 0.232 1.975 1.979 1.972 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.228 0.232 45 11.181 0.360 0.224 1.974 1.979 1.974 1.978 1.976 0.006 0.005 0.007 0.006 0.006 0.226 0.225 0.236 46 11.173 0.340 0.234 1.976 1.978 1.973 1.979 1.976 0.005 0.006 0.007 0.005 0.005 0.233 0.228 0.230 47 11.188 0.375 0.216 1.974 1.979 1.973 1.979 1.975 0.006 0.005 0.008 0.006 0.006 0.229 0.223 0.235 48 11.182 0.347 0.233 1.975 1.979 1.972 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.229 0.232 61 11.168 0.329 0.238 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 62 11.171 0.326 0.240 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.230 0.232 63 11.168 0.328 0.239 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 64 11.163 0.320 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.230 0.228 0.232 65 11.169 0.328 0.238 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 66 11.163 0.320 0.242 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.230 0.228 0.232 67 11.173 0.339 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.229 68 11.177 0.343 0.231 1.975 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.231 0.231 69 11.176 0.345 0.229 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.232 0.229 0.229 70 11.173 0.342 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 71 11.176 0.345 0.229 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.232 0.229 0.229 72 11.172 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.229 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.080 0.531 0.034 0.212 0.230 0.216 0.114 0.075 0.112 0.135 0.096 0.080 0.104 0.141 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 9. Mean atomic displacement = 0.0193 * Maximum dynamic memory allocated = 342 MB siesta: ============================== Begin CG move = 29 ============================== outcoor: Atomic coordinates (fractional): 0.46480334 0.43515711 0.38344051 1 1 O 0.48422900 0.91846071 0.37605371 1 2 O 0.98595726 0.17130112 0.37602408 1 3 O 0.98125077 0.67415731 0.37821315 1 4 O 0.64946787 0.17141776 0.37611486 1 5 O 0.65420940 0.67421537 0.37826270 1 6 O 0.81772480 0.42290725 0.37675771 1 7 O 0.81768996 0.92312487 0.37424045 1 8 O 0.17057416 0.43497060 0.38338141 1 9 O 0.15121711 0.91842587 0.37610307 1 10 O 0.31765185 0.16429642 0.37712661 1 11 O 0.31773673 0.65673743 0.38169200 1 12 O 0.65164684 0.33813091 0.36794155 2 13 Zn 0.65138634 0.83831893 0.36621840 2 14 Zn 0.98357606 0.33795437 0.36793722 2 15 Zn 0.98400443 0.83834039 0.36632214 2 16 Zn 0.31780114 0.32254934 0.36417728 2 17 Zn 0.31768773 0.83692921 0.36805672 2 18 Zn 0.48509219 0.08545105 0.36577772 2 19 Zn 0.50388687 0.59747121 0.36150332 2 20 Zn 0.15034768 0.08536756 0.36578619 2 21 Zn 0.13171143 0.59751734 0.36146341 2 22 Zn 0.81766131 0.08969928 0.36590979 2 23 Zn 0.81768619 0.58869484 0.36753996 2 24 Zn 0.64777977 0.33255024 0.32468591 1 25 O 0.65038996 0.82812107 0.32290676 1 26 O 0.98768766 0.33288011 0.32469690 1 27 O 0.98501076 0.82830619 0.32298583 1 28 O 0.31766449 0.33216543 0.32351188 1 29 O 0.31770647 0.82918466 0.32483291 1 30 O 0.48400794 0.08125685 0.32244437 1 31 O 0.48219509 0.58167904 0.32146005 1 32 O 0.15150220 0.08120102 0.32248247 1 33 O 0.15309416 0.58171622 0.32145893 1 34 O 0.81762152 0.08218128 0.32246940 1 35 O 0.81739349 0.58090427 0.32317651 1 36 O 0.81770282 0.41256750 0.31056029 2 37 Zn 0.81770563 0.91301459 0.30968555 2 38 Zn 0.15091205 0.41215049 0.30892629 2 39 Zn 0.15133522 0.91274975 0.30969856 2 40 Zn 0.48461489 0.41218174 0.30896300 2 41 Zn 0.48405854 0.91277811 0.30972477 2 42 Zn 0.65076157 0.16505677 0.30921549 2 43 Zn 0.65290246 0.66305859 0.30783747 2 44 Zn 0.31771213 0.16320238 0.30885369 2 45 Zn 0.31766309 0.67076931 0.30746061 2 46 Zn 0.98465636 0.16523777 0.30926804 2 47 Zn 0.98203736 0.66307326 0.30804162 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31779412 0.51184278 0.39442391 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 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 -8.1150 D Electric field for dipole correction = 0.000000 0.000000 0.002243 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.1211 -117980.9254 -117981.0063 0.0865 -5.0271 Dipole moment in unit cell = 0.0000 0.0000 6.2031 D Electric field for dipole correction = 0.000000 0.000000 -0.001715 Ry/Bohr/e siesta: 2 -117999.1497 -117979.7751 -117979.8476 0.8522 -3.5312 Dipole moment in unit cell = 0.0000 0.0000 -7.3153 D Electric field for dipole correction = 0.000000 0.000000 0.002022 Ry/Bohr/e siesta: 3 -117981.0338 -117980.9358 -117981.0027 0.0453 -5.1096 Dipole moment in unit cell = 0.0000 0.0000 -7.3524 D Electric field for dipole correction = 0.000000 0.000000 0.002032 Ry/Bohr/e siesta: 4 -117981.0322 -117980.9363 -117981.0198 0.0441 -5.1045 Dipole moment in unit cell = 0.0000 0.0000 -7.1857 D Electric field for dipole correction = 0.000000 0.000000 0.001986 Ry/Bohr/e siesta: 5 -117981.0323 -117980.9409 -117981.0230 0.0373 -5.1002 Dipole moment in unit cell = 0.0000 0.0000 -7.3345 D Electric field for dipole correction = 0.000000 0.000000 0.002027 Ry/Bohr/e siesta: 6 -117981.0255 -117980.9439 -117981.0290 0.0321 -5.0758 Dipole moment in unit cell = 0.0000 0.0000 -7.3431 D Electric field for dipole correction = 0.000000 0.000000 0.002030 Ry/Bohr/e siesta: 7 -117981.0246 -117980.9451 -117981.0251 0.0322 -5.0732 Dipole moment in unit cell = 0.0000 0.0000 -7.3720 D Electric field for dipole correction = 0.000000 0.000000 0.002038 Ry/Bohr/e siesta: 8 -117981.0270 -117980.9657 -117981.0454 0.0200 -5.0125 Dipole moment in unit cell = 0.0000 0.0000 -7.3359 D Electric field for dipole correction = 0.000000 0.000000 0.002028 Ry/Bohr/e siesta: 9 -117981.0273 -117980.9707 -117981.0484 0.0167 -5.0113 Dipole moment in unit cell = 0.0000 0.0000 -7.1699 D Electric field for dipole correction = 0.000000 0.000000 0.001982 Ry/Bohr/e siesta: 10 -117981.0256 -117980.9837 -117981.0607 0.0194 -5.0277 Dipole moment in unit cell = 0.0000 0.0000 -7.1298 D Electric field for dipole correction = 0.000000 0.000000 0.001971 Ry/Bohr/e siesta: 11 -117981.0255 -117980.9871 -117981.0645 0.0167 -5.0341 Dipole moment in unit cell = 0.0000 0.0000 -7.0546 D Electric field for dipole correction = 0.000000 0.000000 0.001950 Ry/Bohr/e siesta: 12 -117981.0249 -117980.9928 -117981.0700 0.0067 -5.0436 Dipole moment in unit cell = 0.0000 0.0000 -7.0849 D Electric field for dipole correction = 0.000000 0.000000 0.001958 Ry/Bohr/e siesta: 13 -117981.0238 -117980.9972 -117981.0751 0.0056 -5.0469 Dipole moment in unit cell = 0.0000 0.0000 -7.1355 D Electric field for dipole correction = 0.000000 0.000000 0.001972 Ry/Bohr/e siesta: 14 -117981.0224 -117981.0030 -117981.0807 0.0044 -5.0469 Dipole moment in unit cell = 0.0000 0.0000 -7.1607 D Electric field for dipole correction = 0.000000 0.000000 0.001979 Ry/Bohr/e siesta: 15 -117981.0217 -117981.0059 -117981.0840 0.0034 -5.0486 Dipole moment in unit cell = 0.0000 0.0000 -7.1766 D Electric field for dipole correction = 0.000000 0.000000 0.001984 Ry/Bohr/e siesta: 16 -117981.0216 -117981.0088 -117981.0871 0.0023 -5.0519 Dipole moment in unit cell = 0.0000 0.0000 -7.1851 D Electric field for dipole correction = 0.000000 0.000000 0.001986 Ry/Bohr/e siesta: 17 -117981.0214 -117981.0104 -117981.0885 0.0022 -5.0525 Dipole moment in unit cell = 0.0000 0.0000 -7.1861 D Electric field for dipole correction = 0.000000 0.000000 0.001986 Ry/Bohr/e siesta: 18 -117981.0213 -117981.0122 -117981.0903 0.0013 -5.0541 Dipole moment in unit cell = 0.0000 0.0000 -7.1832 D Electric field for dipole correction = 0.000000 0.000000 0.001985 Ry/Bohr/e siesta: 19 -117981.0212 -117981.0126 -117981.0909 0.0011 -5.0545 Dipole moment in unit cell = 0.0000 0.0000 -7.1770 D Electric field for dipole correction = 0.000000 0.000000 0.001984 Ry/Bohr/e siesta: 20 -117981.0211 -117981.0151 -117981.0935 0.0008 -5.0546 Dipole moment in unit cell = 0.0000 0.0000 -7.1714 D Electric field for dipole correction = 0.000000 0.000000 0.001982 Ry/Bohr/e siesta: 21 -117981.0211 -117981.0161 -117981.0946 0.0008 -5.0551 Dipole moment in unit cell = 0.0000 0.0000 -7.1715 D Electric field for dipole correction = 0.000000 0.000000 0.001982 Ry/Bohr/e siesta: 22 -117981.0213 -117981.0192 -117981.0978 0.0004 -5.0541 Dipole moment in unit cell = 0.0000 0.0000 -7.1684 D Electric field for dipole correction = 0.000000 0.000000 0.001981 Ry/Bohr/e siesta: E_KS(eV) = -117981.0194 siesta: Atomic forces (eV/Ang): 1 0.151234 -0.118152 -0.186449 2 0.104425 0.082458 0.044198 3 0.089773 0.006554 0.026313 4 0.033184 -0.013559 0.132584 5 -0.096108 0.009777 0.006034 6 -0.029713 -0.001131 0.122333 7 -0.009837 -0.125395 0.113979 8 -0.008212 -0.059753 0.049343 9 -0.097253 -0.082167 -0.169759 10 -0.102650 0.085513 0.045001 11 0.012101 -0.080266 0.122851 12 -0.001439 0.038884 -0.109475 13 -0.080757 0.046950 0.081897 14 0.070292 -0.083017 -0.033836 15 0.108728 0.090870 0.080807 16 -0.060117 -0.082387 -0.018018 17 -0.024722 -0.448425 -0.113857 18 0.004980 -0.110667 -0.007840 19 0.010860 -0.025525 0.119667 20 0.167895 0.067428 -0.043689 21 -0.005530 -0.036659 0.110750 22 -0.177064 0.050579 0.001937 23 -0.007503 0.011661 -0.021386 24 -0.002132 0.113164 -0.009105 25 0.010772 -0.001247 -0.026146 26 -0.011574 0.003902 -0.052307 27 -0.015414 -0.008423 -0.026643 28 0.012210 0.003227 -0.048478 29 0.011840 -0.054312 -0.219357 30 -0.002600 -0.033077 -0.044239 31 0.036350 0.010322 -0.049696 32 -0.034858 -0.015537 -0.072774 33 -0.046660 0.013153 -0.060798 34 0.045248 -0.023093 -0.091752 35 0.009614 -0.004712 -0.083774 36 -0.003301 0.054894 0.020227 37 -0.003396 -0.014291 -0.006417 38 0.004115 -0.004439 -0.019589 39 -0.046694 0.061879 -0.080421 40 0.001887 0.015717 -0.020828 41 0.033694 0.042633 -0.088099 42 -0.005590 0.012819 -0.032538 43 0.019315 0.014873 -0.064641 44 0.083956 0.042567 -0.033866 45 -0.003182 -0.069073 -0.128801 46 -0.000298 -0.104179 0.029851 47 -0.016752 0.017356 -0.040199 48 -0.057462 0.053821 -0.008031 49 -0.001761 -0.028716 0.620437 50 -0.001453 -0.052514 0.290613 51 0.035656 0.013868 0.194744 52 0.063653 -0.077284 0.363546 53 -0.033045 0.014260 0.203303 54 -0.061211 -0.086359 0.364416 55 -0.021489 0.072141 0.558518 56 -0.026898 -0.021664 0.229547 57 0.016871 0.069008 0.491179 58 0.019231 -0.033006 0.190078 59 -0.002266 0.077890 0.486412 60 0.002092 0.034931 0.134745 61 -0.014706 0.034651 0.119591 62 -0.001478 -0.059022 0.022623 63 0.028699 0.041309 0.097247 64 0.041267 -0.007196 -0.018654 65 -0.005295 0.036054 0.101169 66 -0.034032 -0.004518 -0.004377 67 -0.001591 -0.100298 -0.134256 68 -0.000668 0.088596 -0.168579 69 -0.071882 -0.076775 -0.080864 70 -0.022168 0.038328 -0.060292 71 0.077199 -0.077977 -0.086429 72 0.025736 0.051639 -0.068169 73 0.001834 -0.001265 -0.052678 74 -0.001595 0.017572 -0.018310 75 -0.002032 -0.002282 -0.041133 76 -0.006157 0.013175 0.012330 77 0.004568 -0.002483 -0.044466 78 0.012540 0.010707 0.001861 79 0.000408 0.017859 0.016659 80 0.000425 -0.018508 0.020722 81 0.010609 0.015145 -0.004632 82 0.005089 -0.013136 0.014368 83 -0.008255 0.015700 0.000142 84 -0.003926 -0.016457 0.022479 85 -0.002741 0.032659 0.100100 86 -0.005880 0.040013 0.079494 87 -0.001779 0.034918 0.103182 88 -0.004077 0.042480 0.072510 89 0.002411 0.031091 0.108100 90 0.006976 0.039280 0.083923 91 -0.004996 -0.029397 -0.104957 92 -0.003083 -0.007765 -0.108912 93 0.000316 -0.027290 -0.099045 94 0.001363 -0.007926 -0.105869 95 0.003752 -0.032491 -0.113112 96 0.001191 -0.002209 -0.105703 97 0.000194 0.023704 0.154034 98 0.001105 0.019902 0.161889 99 0.000746 0.023317 0.152553 100 0.001866 0.020622 0.159938 101 -0.000400 0.022127 0.152165 102 -0.001327 0.020057 0.160523 103 0.002140 -0.015162 0.014641 104 0.002087 -0.021443 0.015335 105 -0.002368 -0.014015 0.015126 106 -0.001518 -0.020229 0.013854 107 0.000623 -0.013024 0.016245 108 0.000636 -0.019402 0.017451 109 0.000951 -0.169769 -0.167760 110 0.001031 -0.169841 -0.173057 111 -0.000955 -0.168818 -0.168129 112 -0.001083 -0.169210 -0.172541 113 -0.001064 -0.167917 -0.168570 114 -0.000871 -0.170412 -0.171688 115 -0.001460 0.067520 -0.202492 116 -0.001813 0.071896 -0.203606 117 0.000678 0.067110 -0.201223 118 -0.000056 0.070144 -0.204613 119 0.000473 0.064880 -0.204151 120 -0.000005 0.071616 -0.203760 121 -0.000427 0.067742 -0.341980 122 -0.000475 0.066051 -0.338514 123 0.000020 0.068651 -0.336840 124 0.000253 0.067062 -0.335388 125 0.000266 0.067099 -0.349878 126 0.000413 0.064736 -0.349862 127 -0.000056 -0.029923 -0.205692 128 -0.000029 -0.030670 -0.207900 129 0.000040 -0.030780 -0.210640 130 -0.000043 -0.031135 -0.210059 131 0.000031 -0.028800 -0.197389 132 0.000005 -0.029052 -0.196289 133 -0.057418 -0.112859 0.150466 ---------------------------------------- Tot 0.031269 -1.019973 -1.559238 ---------------------------------------- Max 0.620437 Res 0.108844 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.448425 constrained Stress-tensor-Voigt (kbar): -20.07 -19.67 -9.63 0.02 -0.15 0.01 (Free)E + p*V (eV/cell) -117926.6446 Target enthalpy (eV/cell) -117981.0978 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.751 1.819 -0.020 1.730 1.729 1.741 -0.094 -0.083 -0.102 0.007 0.005 0.004 0.006 0.008 2 6.749 1.847 -0.027 1.667 1.899 1.624 -0.080 -0.138 -0.072 0.007 0.006 0.004 0.006 0.006 3 6.746 1.848 -0.027 1.640 1.902 1.644 -0.074 -0.138 -0.078 0.006 0.006 0.004 0.006 0.007 4 6.759 1.858 -0.032 1.638 1.880 1.670 -0.077 -0.135 -0.075 0.006 0.007 0.005 0.006 0.006 5 6.745 1.848 -0.027 1.639 1.902 1.644 -0.074 -0.138 -0.077 0.006 0.006 0.004 0.006 0.007 6 6.758 1.859 -0.032 1.638 1.879 1.670 -0.077 -0.135 -0.075 0.006 0.007 0.005 0.006 0.006 7 6.765 1.843 -0.028 1.637 1.923 1.656 -0.076 -0.142 -0.076 0.007 0.006 0.004 0.006 0.006 8 6.740 1.846 -0.025 1.635 1.895 1.648 -0.076 -0.135 -0.076 0.007 0.006 0.004 0.006 0.007 9 6.749 1.819 -0.020 1.729 1.729 1.739 -0.093 -0.083 -0.102 0.007 0.005 0.004 0.006 0.008 10 6.749 1.847 -0.027 1.667 1.899 1.624 -0.080 -0.138 -0.072 0.007 0.006 0.004 0.006 0.006 11 6.757 1.854 -0.030 1.662 1.895 1.633 -0.072 -0.136 -0.078 0.006 0.006 0.005 0.007 0.007 12 6.760 1.817 -0.021 1.745 1.730 1.741 -0.106 -0.082 -0.092 0.008 0.008 0.004 0.004 0.006 25 6.796 1.858 -0.041 1.763 1.739 1.749 -0.103 -0.104 -0.099 0.006 0.007 0.006 0.007 0.006 26 6.797 1.859 -0.041 1.752 1.754 1.747 -0.100 -0.108 -0.100 0.006 0.008 0.006 0.008 0.007 27 6.797 1.858 -0.041 1.763 1.740 1.749 -0.103 -0.104 -0.099 0.006 0.007 0.006 0.007 0.006 28 6.797 1.859 -0.041 1.752 1.754 1.747 -0.100 -0.108 -0.100 0.006 0.008 0.006 0.008 0.006 29 6.823 1.858 -0.045 1.784 1.739 1.768 -0.109 -0.101 -0.105 0.007 0.008 0.006 0.008 0.007 30 6.798 1.858 -0.041 1.758 1.739 1.758 -0.100 -0.105 -0.102 0.006 0.007 0.006 0.008 0.006 31 6.805 1.859 -0.042 1.755 1.760 1.748 -0.101 -0.109 -0.099 0.007 0.008 0.005 0.008 0.007 32 6.823 1.860 -0.045 1.774 1.736 1.779 -0.107 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.805 1.859 -0.042 1.755 1.760 1.748 -0.101 -0.109 -0.099 0.007 0.008 0.005 0.008 0.006 34 6.823 1.860 -0.045 1.775 1.736 1.778 -0.108 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 35 6.799 1.860 -0.042 1.753 1.751 1.750 -0.101 -0.108 -0.099 0.007 0.008 0.005 0.008 0.006 36 6.793 1.859 -0.040 1.741 1.761 1.742 -0.098 -0.108 -0.098 0.006 0.008 0.006 0.007 0.006 49 6.812 1.855 -0.041 1.760 1.754 1.760 -0.102 -0.105 -0.102 0.007 0.007 0.006 0.007 0.006 50 6.818 1.855 -0.041 1.769 1.750 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.827 1.854 -0.042 1.771 1.757 1.769 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.817 1.855 -0.041 1.769 1.751 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.827 1.854 -0.042 1.771 1.757 1.769 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.818 1.855 -0.041 1.769 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.813 1.856 -0.041 1.758 1.756 1.761 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.824 1.856 -0.043 1.766 1.760 1.766 -0.105 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 57 6.813 1.856 -0.041 1.758 1.755 1.762 -0.102 -0.107 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.823 1.856 -0.043 1.766 1.759 1.766 -0.105 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 59 6.817 1.855 -0.041 1.759 1.760 1.761 -0.102 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 60 6.829 1.855 -0.043 1.769 1.759 1.772 -0.106 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.816 1.855 -0.041 1.766 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.165 0.366 0.223 1.970 1.979 1.971 1.981 1.962 0.008 0.007 0.009 0.006 0.008 0.232 0.232 0.211 14 11.128 0.305 0.259 1.953 1.974 1.962 1.973 1.950 0.010 0.009 0.011 0.010 0.011 0.231 0.236 0.233 15 11.163 0.366 0.223 1.970 1.979 1.970 1.981 1.962 0.008 0.007 0.009 0.006 0.008 0.232 0.232 0.210 16 11.127 0.305 0.260 1.953 1.974 1.962 1.973 1.950 0.011 0.009 0.011 0.010 0.011 0.231 0.236 0.233 17 11.147 0.305 0.285 1.979 1.971 1.970 1.982 1.965 0.007 0.008 0.008 0.006 0.004 0.222 0.232 0.205 18 11.143 0.337 0.236 1.956 1.981 1.967 1.976 1.968 0.009 0.006 0.010 0.008 0.009 0.206 0.232 0.242 19 11.139 0.316 0.251 1.951 1.974 1.964 1.974 1.961 0.010 0.008 0.011 0.009 0.010 0.234 0.235 0.231 20 11.150 0.297 0.297 1.970 1.977 1.968 1.971 1.977 0.005 0.007 0.008 0.007 0.006 0.211 0.230 0.219 21 11.138 0.315 0.251 1.951 1.974 1.964 1.974 1.960 0.010 0.009 0.011 0.009 0.010 0.234 0.235 0.231 22 11.150 0.297 0.297 1.970 1.977 1.968 1.971 1.976 0.005 0.007 0.008 0.007 0.006 0.211 0.230 0.220 23 11.126 0.313 0.252 1.954 1.974 1.960 1.974 1.953 0.011 0.009 0.011 0.009 0.011 0.232 0.234 0.230 24 11.151 0.320 0.252 1.963 1.975 1.967 1.977 1.949 0.009 0.008 0.010 0.007 0.009 0.233 0.236 0.235 37 11.200 0.391 0.208 1.976 1.979 1.975 1.979 1.972 0.006 0.005 0.007 0.005 0.006 0.232 0.225 0.233 38 11.179 0.363 0.221 1.973 1.979 1.972 1.979 1.974 0.006 0.005 0.008 0.005 0.007 0.232 0.224 0.231 39 11.173 0.343 0.231 1.976 1.979 1.973 1.978 1.975 0.005 0.005 0.007 0.005 0.006 0.229 0.229 0.232 40 11.186 0.368 0.220 1.974 1.979 1.972 1.978 1.974 0.006 0.005 0.008 0.005 0.006 0.234 0.225 0.231 41 11.174 0.343 0.231 1.976 1.979 1.973 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.229 0.229 0.232 42 11.186 0.367 0.220 1.974 1.979 1.973 1.978 1.974 0.006 0.005 0.008 0.005 0.006 0.234 0.225 0.231 43 11.191 0.379 0.214 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.229 0.224 0.235 44 11.184 0.349 0.232 1.976 1.979 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.229 0.233 45 11.183 0.362 0.223 1.974 1.979 1.974 1.979 1.976 0.006 0.005 0.007 0.005 0.006 0.226 0.225 0.236 46 11.173 0.340 0.234 1.976 1.978 1.973 1.979 1.976 0.005 0.006 0.007 0.005 0.005 0.233 0.228 0.229 47 11.190 0.378 0.214 1.974 1.979 1.973 1.979 1.975 0.006 0.005 0.008 0.006 0.006 0.229 0.224 0.235 48 11.184 0.349 0.232 1.975 1.979 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.229 0.233 61 11.168 0.329 0.238 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 62 11.171 0.327 0.240 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.230 0.232 63 11.168 0.328 0.238 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 64 11.163 0.320 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.230 0.228 0.232 65 11.169 0.329 0.238 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 66 11.163 0.320 0.242 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.230 0.228 0.232 67 11.173 0.339 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.229 68 11.177 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.231 69 11.176 0.345 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.229 70 11.173 0.342 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 71 11.176 0.345 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.229 72 11.172 0.342 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.230 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.229 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.058 0.510 0.035 0.210 0.231 0.215 0.112 0.074 0.111 0.138 0.101 0.077 0.104 0.141 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 345 MB siesta: ============================== Begin CG move = 30 ============================== outcoor: Atomic coordinates (fractional): 0.46337032 0.43427827 0.38241715 1 1 O 0.48305744 0.91752853 0.37629558 1 2 O 0.98489786 0.17045367 0.37646808 1 3 O 0.97919403 0.67600083 0.37900391 1 4 O 0.65063743 0.17088575 0.37652020 1 5 O 0.65608667 0.67604010 0.37905632 1 6 O 0.81724979 0.42238915 0.37787534 1 7 O 0.81765460 0.92289997 0.37452178 1 8 O 0.17180342 0.43371655 0.38229271 1 9 O 0.15244562 0.91752311 0.37631927 1 10 O 0.31755114 0.16170300 0.37789591 1 11 O 0.31790300 0.65400375 0.38198420 1 12 O 0.65118041 0.33795185 0.36783858 2 13 Zn 0.65043389 0.83959664 0.36593547 2 14 Zn 0.98307515 0.33735333 0.36776311 2 15 Zn 0.98491061 0.83968117 0.36610013 2 16 Zn 0.31796777 0.31776633 0.36337003 2 17 Zn 0.31765821 0.83702166 0.36800902 2 18 Zn 0.48565567 0.08494898 0.36571739 2 19 Zn 0.50828487 0.59790619 0.36128022 2 20 Zn 0.14993058 0.08492048 0.36569191 2 21 Zn 0.12734474 0.59815438 0.36119081 2 22 Zn 0.81757398 0.08969527 0.36585580 2 23 Zn 0.81756747 0.58704994 0.36785196 2 24 Zn 0.64838530 0.33275645 0.32494294 1 25 O 0.65011849 0.82822420 0.32305370 1 26 O 0.98712869 0.33314198 0.32491478 1 27 O 0.98524244 0.82849125 0.32315380 1 28 O 0.31760395 0.33221245 0.32324306 1 29 O 0.31775537 0.82973305 0.32491081 1 30 O 0.48433931 0.08145755 0.32277414 1 31 O 0.48160554 0.58223900 0.32161218 1 32 O 0.15104896 0.08145329 0.32280491 1 33 O 0.15365870 0.58237625 0.32166259 1 34 O 0.81776668 0.08234428 0.32282862 1 35 O 0.81737147 0.58172889 0.32345841 1 36 O 0.81769895 0.41374662 0.31074644 2 37 Zn 0.81767667 0.91275762 0.30971434 2 38 Zn 0.15119997 0.41223419 0.30894012 2 39 Zn 0.15109883 0.91285197 0.30975234 2 40 Zn 0.48444582 0.41233999 0.30897016 2 41 Zn 0.48424239 0.91287896 0.30978421 2 42 Zn 0.65101587 0.16542306 0.30930815 2 43 Zn 0.65134870 0.66274594 0.30792523 2 44 Zn 0.31769765 0.16306760 0.30914277 2 45 Zn 0.31762547 0.67247320 0.30739581 2 46 Zn 0.98442600 0.16568999 0.30921893 2 47 Zn 0.98356870 0.66270567 0.30822892 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31871794 0.51045371 0.39339857 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 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 -8.8039 D Electric field for dipole correction = 0.000000 0.000000 0.002433 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.1525 -117980.7865 -117980.8649 0.1379 -5.0793 Dipole moment in unit cell = 0.0000 0.0000 7.3628 D Electric field for dipole correction = 0.000000 0.000000 -0.002035 Ry/Bohr/e siesta: 2 -118003.7781 -117978.9799 -117979.0474 0.8572 -3.3533 Dipole moment in unit cell = 0.0000 0.0000 -7.7092 D Electric field for dipole correction = 0.000000 0.000000 0.002131 Ry/Bohr/e siesta: 3 -117981.0029 -117980.8050 -117980.8743 0.0723 -5.1939 Dipole moment in unit cell = 0.0000 0.0000 -7.9439 D Electric field for dipole correction = 0.000000 0.000000 0.002196 Ry/Bohr/e siesta: 4 -117980.9939 -117980.8046 -117980.8918 0.0657 -5.1782 Dipole moment in unit cell = 0.0000 0.0000 -7.6746 D Electric field for dipole correction = 0.000000 0.000000 0.002121 Ry/Bohr/e siesta: 5 -117980.9966 -117980.8082 -117980.8883 0.0559 -5.1883 Dipole moment in unit cell = 0.0000 0.0000 -7.8271 D Electric field for dipole correction = 0.000000 0.000000 0.002163 Ry/Bohr/e siesta: 6 -117980.9721 -117980.8169 -117980.9035 0.0322 -5.1515 Dipole moment in unit cell = 0.0000 0.0000 -7.8477 D Electric field for dipole correction = 0.000000 0.000000 0.002169 Ry/Bohr/e siesta: 7 -117980.9701 -117980.8192 -117980.8987 0.0311 -5.1458 Dipole moment in unit cell = 0.0000 0.0000 -7.8628 D Electric field for dipole correction = 0.000000 0.000000 0.002173 Ry/Bohr/e siesta: 8 -117980.9654 -117980.8454 -117980.9238 0.0265 -5.0926 Dipole moment in unit cell = 0.0000 0.0000 -7.8211 D Electric field for dipole correction = 0.000000 0.000000 0.002162 Ry/Bohr/e siesta: 9 -117980.9658 -117980.8578 -117980.9323 0.0231 -5.0776 Dipole moment in unit cell = 0.0000 0.0000 -7.6942 D Electric field for dipole correction = 0.000000 0.000000 0.002127 Ry/Bohr/e siesta: 10 -117980.9668 -117980.8832 -117980.9569 0.0182 -5.0700 Dipole moment in unit cell = 0.0000 0.0000 -7.6761 D Electric field for dipole correction = 0.000000 0.000000 0.002122 Ry/Bohr/e siesta: 11 -117980.9677 -117980.8890 -117980.9621 0.0106 -5.0688 Dipole moment in unit cell = 0.0000 0.0000 -7.5030 D Electric field for dipole correction = 0.000000 0.000000 0.002074 Ry/Bohr/e siesta: 12 -117980.9646 -117980.9055 -117980.9780 0.0075 -5.0949 Dipole moment in unit cell = 0.0000 0.0000 -7.4166 D Electric field for dipole correction = 0.000000 0.000000 0.002050 Ry/Bohr/e siesta: 13 -117980.9630 -117980.9120 -117980.9856 0.0187 -5.1110 Dipole moment in unit cell = 0.0000 0.0000 -7.5157 D Electric field for dipole correction = 0.000000 0.000000 0.002077 Ry/Bohr/e siesta: 14 -117980.9614 -117980.9199 -117980.9961 0.0068 -5.1058 Dipole moment in unit cell = 0.0000 0.0000 -7.5838 D Electric field for dipole correction = 0.000000 0.000000 0.002096 Ry/Bohr/e siesta: 15 -117980.9605 -117980.9274 -117981.0022 0.0063 -5.1013 Dipole moment in unit cell = 0.0000 0.0000 -7.6184 D Electric field for dipole correction = 0.000000 0.000000 0.002106 Ry/Bohr/e siesta: 16 -117980.9598 -117980.9326 -117981.0071 0.0090 -5.1019 Dipole moment in unit cell = 0.0000 0.0000 -7.6740 D Electric field for dipole correction = 0.000000 0.000000 0.002121 Ry/Bohr/e siesta: 17 -117980.9596 -117980.9377 -117981.0123 0.0041 -5.1029 Dipole moment in unit cell = 0.0000 0.0000 -7.6788 D Electric field for dipole correction = 0.000000 0.000000 0.002122 Ry/Bohr/e siesta: 18 -117980.9593 -117980.9386 -117981.0127 0.0034 -5.1042 Dipole moment in unit cell = 0.0000 0.0000 -7.6697 D Electric field for dipole correction = 0.000000 0.000000 0.002120 Ry/Bohr/e siesta: 19 -117980.9590 -117980.9429 -117981.0170 0.0027 -5.1070 Dipole moment in unit cell = 0.0000 0.0000 -7.6699 D Electric field for dipole correction = 0.000000 0.000000 0.002120 Ry/Bohr/e siesta: 20 -117980.9590 -117980.9429 -117981.0173 0.0025 -5.1073 Dipole moment in unit cell = 0.0000 0.0000 -7.6664 D Electric field for dipole correction = 0.000000 0.000000 0.002119 Ry/Bohr/e siesta: 21 -117980.9590 -117980.9437 -117981.0181 0.0024 -5.1070 Dipole moment in unit cell = 0.0000 0.0000 -7.6512 D Electric field for dipole correction = 0.000000 0.000000 0.002115 Ry/Bohr/e siesta: 22 -117980.9588 -117980.9459 -117981.0203 0.0022 -5.1086 Dipole moment in unit cell = 0.0000 0.0000 -7.6381 D Electric field for dipole correction = 0.000000 0.000000 0.002111 Ry/Bohr/e siesta: 23 -117980.9589 -117980.9466 -117981.0212 0.0021 -5.1094 Dipole moment in unit cell = 0.0000 0.0000 -7.6324 D Electric field for dipole correction = 0.000000 0.000000 0.002110 Ry/Bohr/e siesta: 24 -117980.9588 -117980.9468 -117981.0215 0.0024 -5.1111 Dipole moment in unit cell = 0.0000 0.0000 -7.6330 D Electric field for dipole correction = 0.000000 0.000000 0.002110 Ry/Bohr/e siesta: 25 -117980.9588 -117980.9463 -117981.0212 0.0024 -5.1114 Dipole moment in unit cell = 0.0000 0.0000 -7.6337 D Electric field for dipole correction = 0.000000 0.000000 0.002110 Ry/Bohr/e siesta: 26 -117980.9587 -117980.9465 -117981.0215 0.0022 -5.1119 Dipole moment in unit cell = 0.0000 0.0000 -7.6253 D Electric field for dipole correction = 0.000000 0.000000 0.002108 Ry/Bohr/e siesta: 27 -117980.9588 -117980.9490 -117981.0240 0.0014 -5.1115 Dipole moment in unit cell = 0.0000 0.0000 -7.6217 D Electric field for dipole correction = 0.000000 0.000000 0.002107 Ry/Bohr/e siesta: 28 -117980.9588 -117980.9496 -117981.0246 0.0013 -5.1120 Dipole moment in unit cell = 0.0000 0.0000 -7.6270 D Electric field for dipole correction = 0.000000 0.000000 0.002108 Ry/Bohr/e siesta: 29 -117980.9588 -117980.9528 -117981.0279 0.0010 -5.1116 Dipole moment in unit cell = 0.0000 0.0000 -7.6225 D Electric field for dipole correction = 0.000000 0.000000 0.002107 Ry/Bohr/e siesta: 30 -117980.9587 -117980.9538 -117981.0289 0.0008 -5.1119 Dipole moment in unit cell = 0.0000 0.0000 -7.6362 D Electric field for dipole correction = 0.000000 0.000000 0.002111 Ry/Bohr/e siesta: 31 -117980.9588 -117980.9539 -117981.0289 0.0011 -5.1099 Dipole moment in unit cell = 0.0000 0.0000 -7.6314 D Electric field for dipole correction = 0.000000 0.000000 0.002109 Ry/Bohr/e siesta: 32 -117980.9588 -117980.9555 -117981.0303 0.0008 -5.1108 Dipole moment in unit cell = 0.0000 0.0000 -7.6270 D Electric field for dipole correction = 0.000000 0.000000 0.002108 Ry/Bohr/e siesta: 33 -117980.9588 -117980.9561 -117981.0310 0.0006 -5.1112 Dipole moment in unit cell = 0.0000 0.0000 -7.6245 D Electric field for dipole correction = 0.000000 0.000000 0.002107 Ry/Bohr/e siesta: 34 -117980.9588 -117980.9578 -117981.0327 0.0003 -5.1108 Dipole moment in unit cell = 0.0000 0.0000 -7.6270 D Electric field for dipole correction = 0.000000 0.000000 0.002108 Ry/Bohr/e siesta: E_KS(eV) = -117980.9575 siesta: Atomic forces (eV/Ang): 1 0.672224 -0.397223 -0.326972 2 0.269072 0.225920 0.003972 3 0.261986 0.070618 -0.079672 4 0.141520 -0.099942 -0.093324 5 -0.295927 0.057115 -0.092536 6 -0.129931 -0.072890 -0.072137 7 0.025683 -0.229882 0.018671 8 -0.015255 -0.042649 -0.037345 9 -0.305228 -0.168045 -0.218873 10 -0.275342 0.232390 0.011351 11 0.044258 0.017700 0.049242 12 -0.006169 0.849281 -0.486992 13 0.003493 0.064721 0.281444 14 0.283521 -0.298938 0.155461 15 0.108390 0.201252 0.322329 16 -0.271208 -0.297648 0.114928 17 -0.067168 0.074927 0.425325 18 0.020100 -0.422375 0.070104 19 0.012873 -0.044719 0.338268 20 -0.159087 0.057163 0.368124 21 -0.035570 -0.065097 0.335413 22 0.188338 -0.038069 0.548091 23 0.014108 -0.085712 0.082826 24 0.021427 0.486389 -0.001517 25 -0.061575 0.039587 -0.109086 26 0.015603 -0.022162 -0.126917 27 0.040533 0.018761 -0.112045 28 -0.012635 -0.030544 -0.119781 29 0.036496 -0.103526 -0.378417 30 -0.011339 0.019552 -0.067430 31 0.029683 0.013351 -0.145050 32 -0.077687 -0.081664 -0.223318 33 -0.034098 0.017089 -0.168156 34 0.108359 -0.107445 -0.313961 35 0.001186 -0.044765 -0.226363 36 -0.011821 0.070089 0.018616 37 -0.006944 -0.167119 -0.072721 38 0.009617 0.063847 -0.032488 39 -0.183904 0.116311 -0.062270 40 0.042180 0.052304 -0.073559 41 0.145759 0.059957 -0.073568 42 -0.036401 0.040448 -0.093106 43 0.003774 0.023930 -0.125433 44 0.352752 0.113567 -0.091038 45 -0.003287 -0.137853 -0.349293 46 0.001815 -0.417258 0.085610 47 -0.000019 0.028378 -0.009622 48 -0.290425 0.148287 -0.069619 49 -0.001884 -0.025119 0.677519 50 -0.001343 -0.044046 0.337316 51 0.030914 0.020915 0.235985 52 0.062240 -0.073677 0.408852 53 -0.028166 0.022539 0.240079 54 -0.060088 -0.085539 0.410114 55 -0.017078 0.069749 0.614392 56 -0.035484 -0.022039 0.280898 57 0.014789 0.067687 0.523297 58 0.026945 -0.034961 0.268403 59 -0.004524 0.064199 0.564878 60 0.002559 0.035303 0.144257 61 -0.021825 0.032530 0.103644 62 0.003712 -0.056136 0.028335 63 0.015892 0.048059 0.091908 64 0.049660 -0.008134 -0.035780 65 0.014683 0.039454 0.091687 66 -0.047706 -0.002284 -0.019585 67 -0.000773 -0.118914 -0.136805 68 -0.000196 0.102498 -0.187056 69 -0.082637 -0.065993 -0.090541 70 -0.022208 0.026860 -0.065096 71 0.087218 -0.075464 -0.093026 72 0.025247 0.046467 -0.075215 73 0.002910 -0.000745 -0.045462 74 -0.002208 0.018126 -0.018327 75 -0.000156 -0.003199 -0.039469 76 -0.008429 0.013018 0.018610 77 0.001675 -0.002791 -0.040830 78 0.015335 0.009889 0.006936 79 0.000175 0.020134 0.021196 80 0.000316 -0.019428 0.026851 81 0.011830 0.013557 0.001407 82 0.004943 -0.011557 0.017918 83 -0.009237 0.015195 0.004298 84 -0.003728 -0.015795 0.026955 85 -0.002004 0.032542 0.095736 86 -0.007393 0.039787 0.079397 87 -0.001196 0.034325 0.103989 88 -0.004397 0.042375 0.068076 89 0.001098 0.031285 0.105610 90 0.008812 0.038934 0.082608 91 -0.004559 -0.029398 -0.107772 92 -0.003870 -0.007535 -0.110906 93 -0.000242 -0.025658 -0.099924 94 0.001601 -0.008792 -0.108280 95 0.003874 -0.033140 -0.115827 96 0.001739 -0.001220 -0.107471 97 0.000078 0.023750 0.154512 98 0.001145 0.020013 0.162524 99 0.000618 0.023365 0.153068 100 0.002172 0.020700 0.160253 101 -0.000158 0.022108 0.152470 102 -0.001684 0.020147 0.160950 103 0.002229 -0.015351 0.014915 104 0.002090 -0.021413 0.015945 105 -0.002388 -0.013969 0.015660 106 -0.001624 -0.020448 0.014311 107 0.000574 -0.013060 0.016846 108 0.000754 -0.019515 0.017970 109 0.001027 -0.169613 -0.167705 110 0.001067 -0.169830 -0.173279 111 -0.000965 -0.168655 -0.168201 112 -0.001146 -0.169159 -0.172678 113 -0.001140 -0.167718 -0.168798 114 -0.000849 -0.170493 -0.171489 115 -0.001564 0.067451 -0.202617 116 -0.001789 0.071720 -0.203604 117 0.000759 0.066993 -0.201220 118 -0.000102 0.070012 -0.204663 119 0.000497 0.064800 -0.204194 120 0.000015 0.071517 -0.203933 121 -0.000460 0.067660 -0.342434 122 -0.000470 0.066010 -0.338970 123 0.000033 0.068541 -0.337337 124 0.000250 0.067036 -0.335786 125 0.000277 0.067029 -0.350334 126 0.000414 0.064708 -0.350305 127 -0.000061 -0.029843 -0.205143 128 -0.000030 -0.030581 -0.207372 129 0.000043 -0.030700 -0.210108 130 -0.000045 -0.031055 -0.209517 131 0.000033 -0.028718 -0.196841 132 0.000007 -0.028959 -0.195758 133 -0.405982 -0.503673 0.340971 ---------------------------------------- Tot 0.174189 -0.957922 -1.180946 ---------------------------------------- Max 0.849281 Res 0.161909 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.849281 constrained Stress-tensor-Voigt (kbar): -19.84 -19.33 -9.85 0.07 -0.15 0.07 (Free)E + p*V (eV/cell) -117926.9654 Target enthalpy (eV/cell) -117981.0325 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.765 1.818 -0.022 1.734 1.739 1.755 -0.097 -0.084 -0.107 0.007 0.005 0.004 0.006 0.008 2 6.747 1.847 -0.027 1.665 1.896 1.623 -0.080 -0.137 -0.071 0.007 0.006 0.004 0.006 0.006 3 6.739 1.849 -0.027 1.639 1.893 1.643 -0.074 -0.136 -0.076 0.006 0.006 0.004 0.006 0.006 4 6.742 1.863 -0.032 1.630 1.862 1.668 -0.075 -0.131 -0.074 0.006 0.007 0.005 0.006 0.006 5 6.738 1.849 -0.026 1.638 1.893 1.642 -0.074 -0.137 -0.076 0.006 0.006 0.004 0.006 0.006 6 6.742 1.864 -0.032 1.630 1.861 1.668 -0.075 -0.131 -0.074 0.006 0.007 0.005 0.006 0.006 7 6.756 1.847 -0.028 1.626 1.916 1.657 -0.074 -0.141 -0.077 0.007 0.006 0.004 0.006 0.006 8 6.731 1.847 -0.025 1.626 1.888 1.649 -0.075 -0.133 -0.075 0.007 0.006 0.004 0.006 0.007 9 6.753 1.817 -0.019 1.728 1.738 1.742 -0.095 -0.084 -0.103 0.007 0.005 0.004 0.006 0.007 10 6.747 1.847 -0.027 1.666 1.896 1.624 -0.080 -0.137 -0.071 0.007 0.006 0.004 0.006 0.006 11 6.748 1.859 -0.031 1.661 1.880 1.630 -0.071 -0.133 -0.077 0.006 0.006 0.005 0.007 0.007 12 6.766 1.815 -0.020 1.763 1.730 1.733 -0.111 -0.081 -0.090 0.008 0.007 0.003 0.003 0.006 25 6.798 1.858 -0.041 1.764 1.738 1.751 -0.103 -0.104 -0.100 0.006 0.007 0.006 0.007 0.006 26 6.801 1.859 -0.041 1.754 1.755 1.750 -0.101 -0.108 -0.100 0.006 0.008 0.006 0.008 0.007 27 6.799 1.858 -0.041 1.765 1.739 1.752 -0.104 -0.104 -0.100 0.006 0.007 0.006 0.007 0.006 28 6.800 1.859 -0.041 1.754 1.754 1.749 -0.101 -0.108 -0.100 0.006 0.008 0.006 0.008 0.006 29 6.832 1.859 -0.046 1.787 1.745 1.771 -0.111 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.801 1.859 -0.041 1.759 1.739 1.760 -0.100 -0.105 -0.103 0.006 0.007 0.006 0.008 0.006 31 6.807 1.859 -0.042 1.758 1.760 1.749 -0.102 -0.109 -0.100 0.007 0.008 0.005 0.008 0.006 32 6.825 1.860 -0.046 1.776 1.737 1.779 -0.108 -0.100 -0.109 0.007 0.008 0.006 0.008 0.007 33 6.806 1.859 -0.042 1.758 1.758 1.749 -0.102 -0.109 -0.100 0.007 0.008 0.005 0.008 0.006 34 6.826 1.860 -0.046 1.778 1.737 1.779 -0.109 -0.099 -0.109 0.007 0.008 0.006 0.008 0.007 35 6.799 1.860 -0.042 1.756 1.746 1.753 -0.101 -0.107 -0.099 0.006 0.008 0.005 0.008 0.006 36 6.791 1.858 -0.040 1.743 1.759 1.740 -0.097 -0.108 -0.098 0.006 0.008 0.006 0.007 0.006 49 6.811 1.855 -0.040 1.760 1.753 1.759 -0.102 -0.105 -0.102 0.007 0.007 0.006 0.007 0.006 50 6.818 1.855 -0.041 1.769 1.750 1.764 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.827 1.854 -0.042 1.772 1.756 1.769 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.817 1.855 -0.041 1.769 1.751 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.827 1.854 -0.042 1.771 1.756 1.769 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.818 1.855 -0.041 1.769 1.751 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.812 1.856 -0.041 1.758 1.755 1.761 -0.101 -0.107 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.824 1.856 -0.043 1.766 1.760 1.766 -0.105 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 57 6.813 1.856 -0.041 1.759 1.754 1.763 -0.102 -0.107 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.822 1.856 -0.042 1.765 1.759 1.765 -0.104 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 59 6.815 1.855 -0.041 1.758 1.761 1.760 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 60 6.830 1.855 -0.043 1.770 1.758 1.773 -0.106 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.764 1.767 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.768 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.818 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.766 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.167 0.366 0.222 1.971 1.979 1.971 1.981 1.962 0.008 0.007 0.009 0.006 0.008 0.234 0.231 0.212 14 11.128 0.301 0.262 1.954 1.973 1.962 1.972 1.949 0.011 0.009 0.012 0.010 0.011 0.232 0.236 0.235 15 11.167 0.367 0.222 1.971 1.979 1.971 1.981 1.962 0.008 0.007 0.009 0.006 0.008 0.233 0.231 0.212 16 11.127 0.301 0.262 1.954 1.973 1.962 1.972 1.948 0.011 0.009 0.011 0.010 0.011 0.232 0.236 0.235 17 11.148 0.301 0.288 1.979 1.970 1.969 1.982 1.966 0.006 0.008 0.008 0.006 0.004 0.224 0.230 0.207 18 11.139 0.331 0.239 1.955 1.981 1.967 1.975 1.967 0.009 0.007 0.010 0.009 0.010 0.207 0.231 0.242 19 11.144 0.316 0.252 1.953 1.974 1.965 1.973 1.960 0.010 0.008 0.011 0.009 0.010 0.235 0.235 0.233 20 11.156 0.302 0.297 1.971 1.977 1.968 1.970 1.977 0.005 0.007 0.009 0.007 0.006 0.212 0.228 0.220 21 11.142 0.314 0.253 1.953 1.974 1.965 1.973 1.960 0.010 0.008 0.011 0.009 0.010 0.235 0.235 0.233 22 11.156 0.304 0.296 1.971 1.977 1.967 1.970 1.977 0.005 0.007 0.009 0.007 0.006 0.213 0.228 0.220 23 11.124 0.305 0.257 1.953 1.972 1.959 1.973 1.952 0.011 0.010 0.011 0.010 0.011 0.232 0.235 0.232 24 11.161 0.324 0.254 1.962 1.973 1.968 1.978 1.950 0.009 0.009 0.010 0.007 0.009 0.235 0.237 0.237 37 11.205 0.396 0.205 1.977 1.980 1.975 1.979 1.973 0.006 0.005 0.007 0.005 0.006 0.233 0.226 0.233 38 11.180 0.367 0.218 1.974 1.979 1.972 1.979 1.975 0.006 0.005 0.008 0.005 0.006 0.231 0.224 0.231 39 11.172 0.344 0.230 1.976 1.979 1.973 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.228 0.228 0.231 40 11.188 0.369 0.219 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.234 0.226 0.231 41 11.173 0.345 0.230 1.976 1.979 1.973 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.228 0.228 0.231 42 11.188 0.368 0.220 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.234 0.226 0.231 43 11.195 0.385 0.211 1.975 1.979 1.974 1.979 1.976 0.006 0.005 0.008 0.005 0.006 0.229 0.224 0.235 44 11.187 0.351 0.231 1.976 1.979 1.973 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.230 0.233 45 11.187 0.364 0.223 1.974 1.980 1.974 1.979 1.976 0.006 0.005 0.007 0.005 0.006 0.226 0.227 0.236 46 11.172 0.339 0.235 1.976 1.977 1.973 1.979 1.976 0.005 0.006 0.007 0.005 0.005 0.233 0.228 0.229 47 11.193 0.382 0.212 1.975 1.979 1.973 1.979 1.976 0.006 0.005 0.008 0.006 0.006 0.229 0.224 0.235 48 11.187 0.351 0.231 1.976 1.979 1.973 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.230 0.233 61 11.169 0.329 0.237 1.976 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 62 11.171 0.328 0.239 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.230 0.232 63 11.169 0.329 0.237 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 64 11.163 0.320 0.243 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.228 0.232 65 11.169 0.330 0.237 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 66 11.164 0.321 0.242 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 0.228 0.232 67 11.172 0.339 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.228 68 11.177 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.231 69 11.176 0.345 0.229 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.229 70 11.173 0.343 0.230 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.230 71 11.176 0.345 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.229 72 11.173 0.342 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.230 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.025 0.477 0.037 0.206 0.234 0.213 0.108 0.074 0.109 0.143 0.109 0.073 0.104 0.139 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 350 MB siesta: ============================== Begin CG move = 31 ============================== outcoor: Atomic coordinates (fractional): 0.46447438 0.43495537 0.38320559 1 1 O 0.48396005 0.91824672 0.37610924 1 2 O 0.98571406 0.17110658 0.37612600 1 3 O 0.98077862 0.67458051 0.37839468 1 4 O 0.64973636 0.17129563 0.37620791 1 5 O 0.65464035 0.67463426 0.37844489 1 6 O 0.81761576 0.42278832 0.37701427 1 7 O 0.81768184 0.92307324 0.37430503 1 8 O 0.17085635 0.43468272 0.38313149 1 9 O 0.15149913 0.91821863 0.37615270 1 10 O 0.31762873 0.16370107 0.37730321 1 11 O 0.31777490 0.65610988 0.38175908 1 12 O 0.65153977 0.33808981 0.36791791 2 13 Zn 0.65116770 0.83861224 0.36615345 2 14 Zn 0.98346107 0.33781640 0.36789725 2 15 Zn 0.98421245 0.83864818 0.36627118 2 16 Zn 0.31783939 0.32145135 0.36399197 2 17 Zn 0.31768095 0.83695044 0.36804577 2 18 Zn 0.48522154 0.08533580 0.36576387 2 19 Zn 0.50489648 0.59757107 0.36145211 2 20 Zn 0.15025193 0.08526493 0.36576455 2 21 Zn 0.13070901 0.59766358 0.36140083 2 22 Zn 0.81764126 0.08969836 0.36589739 2 23 Zn 0.81765894 0.58831724 0.36761159 2 24 Zn 0.64791878 0.33259758 0.32474491 1 25 O 0.65032764 0.82814474 0.32294049 1 26 O 0.98755935 0.33294022 0.32474692 1 27 O 0.98506395 0.82834867 0.32302439 1 28 O 0.31765059 0.33217622 0.32345017 1 29 O 0.31771769 0.82931055 0.32485079 1 30 O 0.48408401 0.08130292 0.32252007 1 31 O 0.48205975 0.58180758 0.32149498 1 32 O 0.15139815 0.08125893 0.32255649 1 33 O 0.15322376 0.58186774 0.32150568 1 34 O 0.81765485 0.08221870 0.32255187 1 35 O 0.81738844 0.58109357 0.32324123 1 36 O 0.81770193 0.41283818 0.31060303 2 37 Zn 0.81769898 0.91295560 0.30969216 2 38 Zn 0.15097815 0.41216971 0.30892947 2 39 Zn 0.15128095 0.91277322 0.30971091 2 40 Zn 0.48457608 0.41221807 0.30896464 2 41 Zn 0.48410075 0.91280126 0.30973841 2 42 Zn 0.65081995 0.16514086 0.30923676 2 43 Zn 0.65254578 0.66298682 0.30785762 2 44 Zn 0.31770881 0.16317144 0.30892005 2 45 Zn 0.31765446 0.67116045 0.30744574 2 46 Zn 0.98460348 0.16534158 0.30925677 2 47 Zn 0.98238889 0.66298887 0.30808461 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31800619 0.51152391 0.39418853 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 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 -5.9877 D Electric field for dipole correction = 0.000000 0.000000 0.001655 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.3054 -117981.1011 -117981.1761 0.1058 -5.0320 Dipole moment in unit cell = 0.0000 0.0000 -59.3504 D Electric field for dipole correction = 0.000000 0.000000 0.016405 Ry/Bohr/e siesta: 2 -118776.0376 -117967.1618 -117967.2478 6.3396 -1.7478 Dipole moment in unit cell = 0.0000 0.0000 -6.4986 D Electric field for dipole correction = 0.000000 0.000000 0.001796 Ry/Bohr/e siesta: 3 -117981.1338 -117981.0658 -117981.1889 0.0644 -5.0181 Dipole moment in unit cell = 0.0000 0.0000 -6.8293 D Electric field for dipole correction = 0.000000 0.000000 0.001888 Ry/Bohr/e siesta: 4 -117981.0802 -117981.0361 -117981.1230 0.0365 -5.0033 Dipole moment in unit cell = 0.0000 0.0000 -7.0890 D Electric field for dipole correction = 0.000000 0.000000 0.001959 Ry/Bohr/e siesta: 5 -117981.0597 -117981.0062 -117981.0876 0.0335 -4.9922 Dipole moment in unit cell = 0.0000 0.0000 -7.1722 D Electric field for dipole correction = 0.000000 0.000000 0.001982 Ry/Bohr/e siesta: 6 -117981.0542 -117980.9905 -117981.0670 0.0317 -4.9960 Dipole moment in unit cell = 0.0000 0.0000 -6.9602 D Electric field for dipole correction = 0.000000 0.000000 0.001924 Ry/Bohr/e siesta: 7 -117981.0404 -117980.9765 -117981.0513 0.0286 -5.0628 Dipole moment in unit cell = 0.0000 0.0000 -6.8992 D Electric field for dipole correction = 0.000000 0.000000 0.001907 Ry/Bohr/e siesta: 8 -117981.0408 -117980.9705 -117981.0479 0.0261 -5.0811 Dipole moment in unit cell = 0.0000 0.0000 -7.0372 D Electric field for dipole correction = 0.000000 0.000000 0.001945 Ry/Bohr/e siesta: 9 -117981.0377 -117980.9564 -117981.0363 0.0263 -5.0753 Dipole moment in unit cell = 0.0000 0.0000 -7.1514 D Electric field for dipole correction = 0.000000 0.000000 0.001977 Ry/Bohr/e siesta: 10 -117981.0327 -117980.9412 -117981.0185 0.0218 -5.0755 Dipole moment in unit cell = 0.0000 0.0000 -7.2371 D Electric field for dipole correction = 0.000000 0.000000 0.002000 Ry/Bohr/e siesta: 11 -117981.0310 -117980.9287 -117981.0068 0.0190 -5.0746 Dipole moment in unit cell = 0.0000 0.0000 -7.4834 D Electric field for dipole correction = 0.000000 0.000000 0.002068 Ry/Bohr/e siesta: 12 -117981.0298 -117980.8941 -117980.9715 0.0095 -5.0676 Dipole moment in unit cell = 0.0000 0.0000 -7.3853 D Electric field for dipole correction = 0.000000 0.000000 0.002041 Ry/Bohr/e siesta: 13 -117981.0283 -117980.9023 -117980.9793 0.0095 -5.0741 Dipole moment in unit cell = 0.0000 0.0000 -7.4197 D Electric field for dipole correction = 0.000000 0.000000 0.002051 Ry/Bohr/e siesta: 14 -117981.0289 -117980.8981 -117980.9762 0.0105 -5.0711 Dipole moment in unit cell = 0.0000 0.0000 -7.3126 D Electric field for dipole correction = 0.000000 0.000000 0.002021 Ry/Bohr/e siesta: 15 -117981.0279 -117980.9143 -117980.9914 0.0032 -5.0774 Dipole moment in unit cell = 0.0000 0.0000 -7.2863 D Electric field for dipole correction = 0.000000 0.000000 0.002014 Ry/Bohr/e siesta: 16 -117981.0281 -117980.9240 -117981.0020 0.0028 -5.0728 Dipole moment in unit cell = 0.0000 0.0000 -7.2838 D Electric field for dipole correction = 0.000000 0.000000 0.002013 Ry/Bohr/e siesta: 17 -117981.0283 -117980.9375 -117981.0154 0.0052 -5.0681 Dipole moment in unit cell = 0.0000 0.0000 -7.2709 D Electric field for dipole correction = 0.000000 0.000000 0.002010 Ry/Bohr/e siesta: 18 -117981.0283 -117980.9446 -117981.0222 0.0032 -5.0686 Dipole moment in unit cell = 0.0000 0.0000 -7.2874 D Electric field for dipole correction = 0.000000 0.000000 0.002014 Ry/Bohr/e siesta: 19 -117981.0285 -117980.9549 -117981.0326 0.0022 -5.0652 Dipole moment in unit cell = 0.0000 0.0000 -7.2841 D Electric field for dipole correction = 0.000000 0.000000 0.002013 Ry/Bohr/e siesta: 20 -117981.0285 -117980.9651 -117981.0425 0.0015 -5.0649 Dipole moment in unit cell = 0.0000 0.0000 -7.2628 D Electric field for dipole correction = 0.000000 0.000000 0.002007 Ry/Bohr/e siesta: 21 -117981.0283 -117980.9844 -117981.0618 0.0011 -5.0670 Dipole moment in unit cell = 0.0000 0.0000 -7.2686 D Electric field for dipole correction = 0.000000 0.000000 0.002009 Ry/Bohr/e siesta: 22 -117981.0282 -117980.9879 -117981.0656 0.0011 -5.0665 Dipole moment in unit cell = 0.0000 0.0000 -7.2670 D Electric field for dipole correction = 0.000000 0.000000 0.002009 Ry/Bohr/e siesta: 23 -117981.0283 -117981.0031 -117981.0807 0.0010 -5.0671 Dipole moment in unit cell = 0.0000 0.0000 -7.2726 D Electric field for dipole correction = 0.000000 0.000000 0.002010 Ry/Bohr/e siesta: 24 -117981.0283 -117981.0013 -117981.0790 0.0007 -5.0664 Dipole moment in unit cell = 0.0000 0.0000 -7.2726 D Electric field for dipole correction = 0.000000 0.000000 0.002010 Ry/Bohr/e siesta: 25 -117981.0282 -117981.0072 -117981.0848 0.0006 -5.0668 Dipole moment in unit cell = 0.0000 0.0000 -7.2774 D Electric field for dipole correction = 0.000000 0.000000 0.002011 Ry/Bohr/e siesta: 26 -117981.0282 -117981.0158 -117981.0934 0.0003 -5.0670 Dipole moment in unit cell = 0.0000 0.0000 -7.2767 D Electric field for dipole correction = 0.000000 0.000000 0.002011 Ry/Bohr/e siesta: E_KS(eV) = -117981.0175 siesta: Atomic forces (eV/Ang): 1 0.274227 -0.180215 -0.231812 2 0.139479 0.118360 0.034735 3 0.128233 0.022000 -0.000743 4 0.057911 -0.037133 0.064796 5 -0.142033 0.020836 -0.019638 6 -0.053122 -0.022322 0.055655 7 -0.000979 -0.153309 0.095688 8 -0.010179 -0.055948 0.027109 9 -0.151545 -0.101676 -0.198748 10 -0.139695 0.122247 0.037015 11 0.019738 -0.069484 0.117414 12 -0.001643 0.196492 -0.198881 13 -0.061203 0.051437 0.126951 14 0.114533 -0.141077 0.001879 15 0.109044 0.117288 0.131440 16 -0.102879 -0.142717 0.004362 17 -0.026639 -0.418729 -0.043736 18 0.007856 -0.182638 0.009831 19 0.010810 -0.025878 0.167906 20 0.074019 0.059898 0.052137 21 -0.011924 -0.040548 0.161405 22 -0.076434 0.021233 0.127255 23 -0.001711 -0.009823 0.002924 24 0.001491 0.198560 -0.003878 25 -0.005588 0.008007 -0.045675 26 -0.004578 -0.002042 -0.069773 27 -0.003458 -0.002123 -0.045925 28 0.005853 -0.004541 -0.064937 29 0.017259 -0.067332 -0.252774 30 -0.004583 -0.020966 -0.050641 31 0.034936 0.010936 -0.073223 32 -0.042294 -0.031481 -0.108125 33 -0.043895 0.013461 -0.086843 34 0.057164 -0.043256 -0.141988 35 0.008162 -0.013087 -0.119524 36 -0.005135 0.057424 0.018950 37 -0.004286 -0.057936 -0.014030 38 0.005270 0.017587 -0.018530 39 -0.078219 0.073547 -0.074788 40 0.010154 0.025016 -0.032057 41 0.060893 0.047265 -0.083660 42 -0.012006 0.020681 -0.046841 43 0.014207 0.018464 -0.077638 44 0.136610 0.052612 -0.042174 45 -0.003135 -0.082107 -0.191882 46 -0.000758 -0.187476 0.039546 47 -0.016585 0.016623 -0.037312 48 -0.094515 0.072823 -0.019528 49 -0.001763 -0.027956 0.634770 50 -0.001408 -0.051002 0.302423 51 0.034259 0.015151 0.204842 52 0.063299 -0.076209 0.374848 53 -0.031608 0.015792 0.212384 54 -0.060955 -0.085915 0.375789 55 -0.020188 0.071807 0.572149 56 -0.028233 -0.021609 0.242423 57 0.016073 0.068936 0.499384 58 0.020322 -0.033307 0.209227 59 -0.002718 0.074448 0.505581 60 0.002174 0.035760 0.137226 61 -0.016321 0.034332 0.115569 62 -0.000324 -0.058603 0.023472 63 0.025687 0.042943 0.095883 64 0.042856 -0.007576 -0.022653 65 -0.000657 0.036958 0.098850 66 -0.036823 -0.004172 -0.007903 67 -0.001407 -0.104295 -0.134988 68 -0.000560 0.091545 -0.172999 69 -0.074232 -0.074212 -0.083330 70 -0.021973 0.035662 -0.061704 71 0.079394 -0.077306 -0.088172 72 0.025407 0.050431 -0.070138 73 0.002093 -0.001160 -0.051010 74 -0.001728 0.017734 -0.018221 75 -0.001593 -0.002632 -0.040821 76 -0.006487 0.013231 0.013578 77 0.003911 -0.002738 -0.043684 78 0.012982 0.010643 0.002863 79 0.000376 0.018251 0.017399 80 0.000381 -0.018539 0.022091 81 0.010775 0.014784 -0.003307 82 0.004984 -0.012674 0.015203 83 -0.008350 0.015577 0.001060 84 -0.003822 -0.016196 0.023498 85 -0.002532 0.032649 0.099153 86 -0.006211 0.039921 0.079492 87 -0.001644 0.034828 0.103467 88 -0.004148 0.042403 0.071609 89 0.002072 0.031156 0.107572 90 0.007385 0.039168 0.083659 91 -0.004877 -0.029402 -0.105564 92 -0.003242 -0.007725 -0.109434 93 0.000186 -0.026934 -0.099323 94 0.001417 -0.008156 -0.106497 95 0.003757 -0.032638 -0.113698 96 0.001302 -0.001996 -0.106166 97 0.000160 0.023672 0.154049 98 0.001112 0.020021 0.161964 99 0.000710 0.023323 0.152567 100 0.001960 0.020662 0.159949 101 -0.000322 0.022083 0.152137 102 -0.001432 0.020111 0.160550 103 0.002161 -0.015159 0.014550 104 0.002071 -0.021331 0.015360 105 -0.002349 -0.013942 0.015111 106 -0.001560 -0.020198 0.013871 107 0.000592 -0.012982 0.016235 108 0.000691 -0.019357 0.017473 109 0.000969 -0.169735 -0.167678 110 0.001034 -0.169845 -0.173030 111 -0.000961 -0.168780 -0.168077 112 -0.001096 -0.169204 -0.172489 113 -0.001081 -0.167864 -0.168547 114 -0.000873 -0.170433 -0.171545 115 -0.001479 0.067414 -0.202500 116 -0.001807 0.071749 -0.203629 117 0.000695 0.066994 -0.201203 118 -0.000068 0.070006 -0.204647 119 0.000479 0.064769 -0.204145 120 0.000004 0.071479 -0.203826 121 -0.000431 0.067737 -0.341925 122 -0.000462 0.066059 -0.338436 123 0.000026 0.068647 -0.336797 124 0.000263 0.067095 -0.335299 125 0.000266 0.067116 -0.349830 126 0.000405 0.064766 -0.349794 127 -0.000058 -0.029920 -0.205646 128 -0.000029 -0.030671 -0.207861 129 0.000041 -0.030776 -0.210597 130 -0.000044 -0.031137 -0.210016 131 0.000032 -0.028796 -0.197343 132 0.000005 -0.029052 -0.196249 133 -0.134978 -0.193479 0.195060 ---------------------------------------- Tot 0.070762 -1.178848 -1.604695 ---------------------------------------- Max 0.634770 Res 0.115402 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.418729 constrained Stress-tensor-Voigt (kbar): -20.02 -19.58 -9.67 0.03 -0.16 0.02 (Free)E + p*V (eV/cell) -117926.7569 Target enthalpy (eV/cell) -117981.0952 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.754 1.819 -0.020 1.731 1.731 1.744 -0.094 -0.083 -0.103 0.007 0.005 0.004 0.006 0.008 2 6.748 1.847 -0.027 1.666 1.898 1.624 -0.080 -0.138 -0.072 0.007 0.006 0.004 0.006 0.006 3 6.744 1.848 -0.027 1.639 1.900 1.644 -0.074 -0.138 -0.077 0.006 0.006 0.004 0.006 0.007 4 6.755 1.859 -0.032 1.636 1.876 1.669 -0.077 -0.134 -0.075 0.006 0.007 0.005 0.006 0.006 5 6.743 1.848 -0.027 1.639 1.900 1.643 -0.074 -0.138 -0.077 0.006 0.006 0.004 0.006 0.007 6 6.755 1.860 -0.032 1.636 1.875 1.669 -0.077 -0.134 -0.075 0.006 0.007 0.005 0.007 0.006 7 6.763 1.844 -0.028 1.634 1.922 1.656 -0.076 -0.142 -0.077 0.007 0.006 0.004 0.006 0.006 8 6.738 1.846 -0.025 1.633 1.893 1.648 -0.075 -0.135 -0.076 0.007 0.006 0.004 0.006 0.007 9 6.750 1.819 -0.020 1.729 1.731 1.740 -0.094 -0.083 -0.102 0.007 0.005 0.004 0.006 0.008 10 6.748 1.847 -0.027 1.666 1.898 1.624 -0.080 -0.138 -0.072 0.007 0.006 0.004 0.006 0.006 11 6.755 1.855 -0.031 1.662 1.892 1.632 -0.072 -0.136 -0.078 0.006 0.006 0.005 0.007 0.007 12 6.762 1.816 -0.021 1.749 1.730 1.739 -0.107 -0.082 -0.092 0.008 0.008 0.004 0.004 0.006 25 6.797 1.858 -0.041 1.763 1.739 1.750 -0.103 -0.104 -0.099 0.006 0.007 0.006 0.007 0.006 26 6.798 1.859 -0.041 1.753 1.754 1.748 -0.101 -0.108 -0.100 0.006 0.008 0.006 0.008 0.007 27 6.797 1.858 -0.041 1.764 1.739 1.750 -0.103 -0.104 -0.099 0.006 0.007 0.006 0.007 0.006 28 6.798 1.859 -0.041 1.752 1.754 1.748 -0.100 -0.108 -0.100 0.006 0.008 0.006 0.008 0.006 29 6.825 1.858 -0.045 1.785 1.740 1.768 -0.110 -0.101 -0.105 0.007 0.008 0.006 0.008 0.007 30 6.799 1.859 -0.041 1.758 1.739 1.758 -0.100 -0.105 -0.102 0.006 0.007 0.006 0.008 0.006 31 6.805 1.859 -0.042 1.756 1.760 1.748 -0.102 -0.109 -0.099 0.007 0.008 0.005 0.008 0.007 32 6.823 1.860 -0.045 1.775 1.736 1.779 -0.108 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.805 1.859 -0.042 1.756 1.759 1.748 -0.102 -0.109 -0.099 0.007 0.008 0.005 0.008 0.006 34 6.824 1.860 -0.046 1.776 1.737 1.778 -0.108 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 35 6.799 1.860 -0.042 1.754 1.750 1.751 -0.101 -0.108 -0.099 0.007 0.008 0.005 0.008 0.006 36 6.792 1.859 -0.040 1.742 1.760 1.741 -0.098 -0.108 -0.098 0.006 0.008 0.006 0.007 0.006 49 6.812 1.855 -0.041 1.760 1.754 1.759 -0.102 -0.105 -0.102 0.007 0.007 0.006 0.007 0.006 50 6.818 1.855 -0.041 1.769 1.750 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.827 1.854 -0.042 1.771 1.757 1.769 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.818 1.855 -0.041 1.769 1.751 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.827 1.854 -0.042 1.771 1.757 1.769 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.818 1.855 -0.041 1.769 1.751 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.813 1.856 -0.041 1.758 1.756 1.761 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.824 1.856 -0.043 1.766 1.760 1.766 -0.105 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 57 6.813 1.856 -0.041 1.759 1.755 1.762 -0.102 -0.107 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.823 1.856 -0.043 1.766 1.759 1.766 -0.105 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 59 6.816 1.855 -0.041 1.759 1.761 1.761 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 60 6.829 1.855 -0.043 1.769 1.759 1.772 -0.106 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.766 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.165 0.366 0.223 1.970 1.979 1.971 1.981 1.962 0.008 0.007 0.009 0.006 0.008 0.232 0.232 0.211 14 11.128 0.304 0.260 1.953 1.973 1.962 1.973 1.950 0.011 0.009 0.011 0.010 0.011 0.231 0.236 0.234 15 11.164 0.366 0.223 1.970 1.979 1.970 1.981 1.962 0.008 0.007 0.009 0.006 0.008 0.232 0.232 0.211 16 11.127 0.304 0.260 1.953 1.973 1.962 1.973 1.950 0.011 0.009 0.011 0.010 0.011 0.231 0.236 0.234 17 11.147 0.304 0.286 1.979 1.971 1.970 1.982 1.966 0.007 0.008 0.008 0.006 0.004 0.223 0.231 0.206 18 11.142 0.335 0.237 1.956 1.981 1.967 1.976 1.968 0.009 0.006 0.010 0.008 0.010 0.206 0.232 0.242 19 11.140 0.316 0.251 1.952 1.974 1.964 1.974 1.960 0.010 0.008 0.011 0.009 0.010 0.234 0.235 0.231 20 11.152 0.298 0.297 1.970 1.977 1.968 1.971 1.977 0.005 0.007 0.009 0.007 0.006 0.211 0.229 0.220 21 11.139 0.315 0.252 1.951 1.974 1.964 1.974 1.960 0.010 0.009 0.011 0.009 0.010 0.234 0.235 0.231 22 11.152 0.299 0.297 1.971 1.977 1.968 1.971 1.977 0.005 0.007 0.009 0.007 0.006 0.212 0.229 0.220 23 11.126 0.311 0.253 1.953 1.973 1.960 1.974 1.953 0.011 0.009 0.011 0.009 0.011 0.232 0.234 0.231 24 11.153 0.321 0.253 1.963 1.975 1.967 1.977 1.949 0.009 0.008 0.010 0.007 0.009 0.233 0.236 0.235 37 11.201 0.392 0.207 1.976 1.980 1.975 1.979 1.973 0.006 0.005 0.007 0.005 0.006 0.232 0.225 0.233 38 11.179 0.364 0.220 1.974 1.979 1.972 1.979 1.974 0.006 0.005 0.008 0.005 0.007 0.232 0.224 0.231 39 11.173 0.343 0.231 1.976 1.979 1.973 1.978 1.975 0.005 0.005 0.007 0.005 0.006 0.229 0.228 0.232 40 11.187 0.368 0.220 1.974 1.979 1.972 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.234 0.225 0.231 41 11.174 0.344 0.231 1.976 1.979 1.973 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.229 0.228 0.232 42 11.187 0.368 0.220 1.974 1.979 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.234 0.225 0.231 43 11.192 0.380 0.213 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.229 0.224 0.235 44 11.185 0.350 0.232 1.976 1.979 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.229 0.233 45 11.184 0.362 0.223 1.974 1.979 1.974 1.979 1.976 0.006 0.005 0.007 0.005 0.006 0.226 0.226 0.236 46 11.172 0.339 0.234 1.976 1.978 1.973 1.979 1.976 0.005 0.006 0.007 0.005 0.005 0.233 0.228 0.229 47 11.191 0.379 0.214 1.974 1.979 1.973 1.979 1.975 0.006 0.005 0.008 0.006 0.006 0.229 0.224 0.235 48 11.184 0.349 0.232 1.976 1.979 1.973 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.229 0.233 61 11.168 0.329 0.237 1.976 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 62 11.171 0.327 0.239 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.230 0.232 63 11.169 0.329 0.238 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 64 11.163 0.320 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.005 0.230 0.228 0.232 65 11.169 0.329 0.238 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 66 11.163 0.321 0.242 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.228 0.232 67 11.173 0.339 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.228 68 11.177 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.231 69 11.176 0.345 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.229 70 11.173 0.342 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.230 71 11.176 0.345 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.229 72 11.172 0.342 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.230 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.229 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.229 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.051 0.502 0.036 0.209 0.232 0.214 0.111 0.074 0.111 0.139 0.103 0.076 0.104 0.140 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 10. Mean atomic displacement = 0.0264 * Maximum dynamic memory allocated = 354 MB siesta: ============================== Begin CG move = 32 ============================== outcoor: Atomic coordinates (fractional): 0.46560191 0.43312992 0.38212735 1 1 O 0.48422428 0.91839117 0.37633264 1 2 O 0.98596935 0.17066244 0.37643502 1 3 O 0.97979131 0.67561877 0.37904866 1 4 O 0.64945090 0.17106404 0.37646031 1 5 O 0.65553946 0.67575896 0.37908653 1 6 O 0.81727631 0.42139576 0.37794502 1 7 O 0.81757812 0.92254002 0.37454406 1 8 O 0.17053877 0.43312313 0.38205943 1 9 O 0.15127301 0.91840976 0.37636175 1 10 O 0.31771158 0.16142221 0.37802466 1 11 O 0.31787831 0.65552103 0.38165151 1 12 O 0.65073884 0.33831049 0.36804495 2 13 Zn 0.65139136 0.83855648 0.36595874 2 14 Zn 0.98395757 0.33818497 0.36798162 2 15 Zn 0.98404693 0.83862544 0.36612292 2 16 Zn 0.31774902 0.31529506 0.36335948 2 17 Zn 0.31772131 0.83578725 0.36802786 2 18 Zn 0.48569910 0.08481109 0.36598488 2 19 Zn 0.50854349 0.59827760 0.36137796 2 20 Zn 0.14986798 0.08468002 0.36595164 2 21 Zn 0.12706512 0.59825135 0.36140984 2 22 Zn 0.81756697 0.08962952 0.36586426 2 23 Zn 0.81758758 0.58850290 0.36782347 2 24 Zn 0.64829843 0.33279546 0.32485289 1 25 O 0.65010245 0.82820306 0.32293379 1 26 O 0.98714201 0.33310890 0.32482715 1 27 O 0.98527123 0.82844742 0.32303996 1 28 O 0.31774227 0.33175644 0.32286620 1 29 O 0.31771628 0.82955271 0.32482585 1 30 O 0.48458669 0.08151664 0.32263569 1 31 O 0.48131959 0.58198714 0.32143179 1 32 O 0.15074079 0.08152566 0.32264564 1 33 O 0.15406187 0.58203804 0.32142543 1 34 O 0.81781961 0.08224460 0.32261549 1 35 O 0.81733319 0.58205568 0.32346786 1 36 O 0.81766596 0.41327245 0.31071108 2 37 Zn 0.81771966 0.91289430 0.30968323 2 38 Zn 0.15057212 0.41272260 0.30882191 2 39 Zn 0.15119463 0.91301279 0.30969823 2 40 Zn 0.48493064 0.41264636 0.30883853 2 41 Zn 0.48413598 0.91301074 0.30970653 2 42 Zn 0.65110788 0.16552087 0.30917982 2 43 Zn 0.65252073 0.66312209 0.30785282 2 44 Zn 0.31767436 0.16252532 0.30882127 2 45 Zn 0.31762230 0.67109051 0.30746244 2 46 Zn 0.98431380 0.16576925 0.30916398 2 47 Zn 0.98272504 0.66322162 0.30818486 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31760383 0.50925285 0.39377794 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 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 -7.1671 D Electric field for dipole correction = 0.000000 0.000000 0.001981 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.0978 -117980.7560 -117980.8337 0.0403 -5.1323 Dipole moment in unit cell = 0.0000 0.0000 -17.4518 D Electric field for dipole correction = 0.000000 0.000000 0.004824 Ry/Bohr/e siesta: 2 -117986.8345 -117980.3592 -117980.4451 1.7003 -3.3394 Dipole moment in unit cell = 0.0000 0.0000 -7.4560 D Electric field for dipole correction = 0.000000 0.000000 0.002061 Ry/Bohr/e siesta: 3 -117981.0847 -117980.7606 -117980.8202 0.0383 -5.1026 Dipole moment in unit cell = 0.0000 0.0000 -7.5310 D Electric field for dipole correction = 0.000000 0.000000 0.002082 Ry/Bohr/e siesta: 4 -117981.0819 -117980.7650 -117980.8439 0.0372 -5.0931 Dipole moment in unit cell = 0.0000 0.0000 -7.6603 D Electric field for dipole correction = 0.000000 0.000000 0.002117 Ry/Bohr/e siesta: 5 -117981.0741 -117980.7834 -117980.8603 0.0332 -5.0736 Dipole moment in unit cell = 0.0000 0.0000 -7.5286 D Electric field for dipole correction = 0.000000 0.000000 0.002081 Ry/Bohr/e siesta: 6 -117981.0675 -117980.8024 -117980.8758 0.0303 -5.0857 Dipole moment in unit cell = 0.0000 0.0000 -7.4742 D Electric field for dipole correction = 0.000000 0.000000 0.002066 Ry/Bohr/e siesta: 7 -117981.0655 -117980.8207 -117980.8961 0.0274 -5.0883 Dipole moment in unit cell = 0.0000 0.0000 -7.6976 D Electric field for dipole correction = 0.000000 0.000000 0.002128 Ry/Bohr/e siesta: 8 -117981.0677 -117980.9269 -117981.0036 0.0114 -5.0438 Dipole moment in unit cell = 0.0000 0.0000 -7.6612 D Electric field for dipole correction = 0.000000 0.000000 0.002118 Ry/Bohr/e siesta: 9 -117981.0683 -117980.9466 -117981.0207 0.0122 -5.0466 Dipole moment in unit cell = 0.0000 0.0000 -7.3402 D Electric field for dipole correction = 0.000000 0.000000 0.002029 Ry/Bohr/e siesta: 10 -117981.0635 -117980.9952 -117981.0695 0.0094 -5.0922 Dipole moment in unit cell = 0.0000 0.0000 -7.3475 D Electric field for dipole correction = 0.000000 0.000000 0.002031 Ry/Bohr/e siesta: 11 -117981.0632 -117981.0007 -117981.0777 0.0079 -5.0923 Dipole moment in unit cell = 0.0000 0.0000 -7.3599 D Electric field for dipole correction = 0.000000 0.000000 0.002034 Ry/Bohr/e siesta: 12 -117981.0624 -117981.0109 -117981.0875 0.0083 -5.0924 Dipole moment in unit cell = 0.0000 0.0000 -7.4338 D Electric field for dipole correction = 0.000000 0.000000 0.002055 Ry/Bohr/e siesta: 13 -117981.0605 -117981.0301 -117981.1065 0.0091 -5.0823 Dipole moment in unit cell = 0.0000 0.0000 -7.4430 D Electric field for dipole correction = 0.000000 0.000000 0.002057 Ry/Bohr/e siesta: 14 -117981.0601 -117981.0403 -117981.1160 0.0044 -5.0815 Dipole moment in unit cell = 0.0000 0.0000 -7.4419 D Electric field for dipole correction = 0.000000 0.000000 0.002057 Ry/Bohr/e siesta: 15 -117981.0600 -117981.0449 -117981.1206 0.0038 -5.0820 Dipole moment in unit cell = 0.0000 0.0000 -7.4438 D Electric field for dipole correction = 0.000000 0.000000 0.002057 Ry/Bohr/e siesta: 16 -117981.0600 -117981.0457 -117981.1213 0.0025 -5.0820 Dipole moment in unit cell = 0.0000 0.0000 -7.4391 D Electric field for dipole correction = 0.000000 0.000000 0.002056 Ry/Bohr/e siesta: 17 -117981.0597 -117981.0504 -117981.1260 0.0015 -5.0840 Dipole moment in unit cell = 0.0000 0.0000 -7.4294 D Electric field for dipole correction = 0.000000 0.000000 0.002054 Ry/Bohr/e siesta: 18 -117981.0596 -117981.0510 -117981.1268 0.0013 -5.0859 Dipole moment in unit cell = 0.0000 0.0000 -7.4244 D Electric field for dipole correction = 0.000000 0.000000 0.002052 Ry/Bohr/e siesta: 19 -117981.0595 -117981.0510 -117981.1270 0.0012 -5.0868 Dipole moment in unit cell = 0.0000 0.0000 -7.4212 D Electric field for dipole correction = 0.000000 0.000000 0.002051 Ry/Bohr/e siesta: 20 -117981.0595 -117981.0527 -117981.1288 0.0008 -5.0876 Dipole moment in unit cell = 0.0000 0.0000 -7.4234 D Electric field for dipole correction = 0.000000 0.000000 0.002052 Ry/Bohr/e siesta: 21 -117981.0595 -117981.0533 -117981.1295 0.0008 -5.0873 Dipole moment in unit cell = 0.0000 0.0000 -7.4302 D Electric field for dipole correction = 0.000000 0.000000 0.002054 Ry/Bohr/e siesta: 22 -117981.0595 -117981.0533 -117981.1295 0.0006 -5.0868 Dipole moment in unit cell = 0.0000 0.0000 -7.4291 D Electric field for dipole correction = 0.000000 0.000000 0.002053 Ry/Bohr/e siesta: 23 -117981.0595 -117981.0533 -117981.1294 0.0007 -5.0869 Dipole moment in unit cell = 0.0000 0.0000 -7.4279 D Electric field for dipole correction = 0.000000 0.000000 0.002053 Ry/Bohr/e siesta: 24 -117981.0595 -117981.0535 -117981.1296 0.0007 -5.0871 Dipole moment in unit cell = 0.0000 0.0000 -7.4274 D Electric field for dipole correction = 0.000000 0.000000 0.002053 Ry/Bohr/e siesta: 25 -117981.0595 -117981.0565 -117981.1326 0.0003 -5.0871 Dipole moment in unit cell = 0.0000 0.0000 -7.4275 D Electric field for dipole correction = 0.000000 0.000000 0.002053 Ry/Bohr/e siesta: E_KS(eV) = -117981.0569 siesta: Atomic forces (eV/Ang): 1 -0.100567 -0.046454 -0.056582 2 0.062972 -0.054829 -0.041864 3 0.055200 0.119077 -0.085364 4 0.057175 -0.082730 0.028529 5 -0.059948 0.049694 -0.081075 6 -0.051256 -0.063554 0.037838 7 0.047204 0.138984 -0.034780 8 0.004990 0.064373 -0.026965 9 -0.031440 -0.096394 -0.067383 10 -0.052202 -0.063786 -0.033948 11 0.002723 -0.171934 0.174238 12 -0.012120 -0.089975 -0.143907 13 0.041118 -0.008203 0.130253 14 0.039149 -0.078644 0.094998 15 0.002649 -0.016319 0.158528 16 -0.056192 -0.071060 0.061771 17 0.004425 0.371871 0.090842 18 0.001636 -0.023722 0.081963 19 -0.019128 -0.047683 0.092372 20 -0.339389 -0.126724 0.111567 21 0.010457 -0.047272 0.095921 22 0.339193 -0.118492 0.085375 23 0.014108 -0.028518 0.074964 24 0.002762 -0.087192 0.036763 25 -0.029541 0.025522 -0.058514 26 0.022797 -0.005665 -0.075505 27 0.026998 0.025492 -0.043019 28 -0.019694 -0.002665 -0.060795 29 -0.006299 -0.095177 -0.153866 30 -0.006796 -0.017291 -0.038580 31 -0.009505 0.014819 -0.064886 32 0.110026 -0.016524 -0.028823 33 0.019505 0.017094 -0.071514 34 -0.099906 -0.030306 0.004308 35 -0.015703 -0.025001 -0.129307 36 0.010562 -0.022697 0.045338 37 -0.007086 -0.074245 -0.025574 38 0.001983 0.043379 -0.023345 39 -0.043906 -0.050007 0.017367 40 0.046362 0.003734 -0.027814 41 0.045868 -0.040928 0.024106 42 -0.036419 0.006624 -0.033030 43 -0.030500 0.032086 -0.027568 44 0.097606 0.022857 -0.081303 45 0.000745 -0.045269 -0.194128 46 0.015890 -0.110442 0.023144 47 0.031514 0.050187 0.024228 48 -0.102491 0.023819 -0.069990 49 -0.002920 -0.021109 0.667269 50 -0.002200 -0.047637 0.310981 51 0.023386 0.017726 0.155210 52 0.061818 -0.068443 0.376593 53 -0.019744 0.020332 0.156867 54 -0.058777 -0.078979 0.372541 55 -0.017221 0.072556 0.570236 56 -0.023741 -0.021362 0.248255 57 0.013047 0.070952 0.487720 58 0.014257 -0.033810 0.243212 59 -0.002680 0.052070 0.471306 60 0.003746 0.038520 0.127123 61 -0.017324 0.029689 0.106571 62 0.005700 -0.056646 0.021513 63 0.021942 0.042307 0.087528 64 0.037632 -0.001770 -0.024679 65 0.004057 0.034457 0.090316 66 -0.037172 0.003454 -0.007809 67 -0.002538 -0.105349 -0.124026 68 -0.002026 0.082209 -0.172428 69 -0.076135 -0.066037 -0.089612 70 -0.020475 0.028107 -0.063841 71 0.082357 -0.071161 -0.094335 72 0.025194 0.048342 -0.074799 73 0.002110 -0.000356 -0.047056 74 -0.002482 0.017351 -0.019817 75 -0.000302 -0.001882 -0.038453 76 -0.005739 0.012534 0.012867 77 0.002628 -0.001651 -0.041337 78 0.013072 0.009558 0.000411 79 0.000584 0.017347 0.020733 80 0.000704 -0.016796 0.022180 81 0.010659 0.012933 -0.001402 82 0.004763 -0.011058 0.015384 83 -0.008492 0.013995 0.002977 84 -0.003966 -0.015393 0.025224 85 -0.002275 0.033311 0.096756 86 -0.005777 0.039093 0.080789 87 -0.001709 0.034682 0.102395 88 -0.004714 0.041737 0.072711 89 0.001878 0.031788 0.105381 90 0.007505 0.038102 0.083522 91 -0.005172 -0.027492 -0.105918 92 -0.003235 -0.008873 -0.109888 93 0.000260 -0.025527 -0.099403 94 0.001900 -0.009348 -0.107247 95 0.003982 -0.031288 -0.114364 96 0.000810 -0.002945 -0.106925 97 0.000182 0.023705 0.154822 98 0.001227 0.020041 0.161519 99 0.000653 0.023301 0.153049 100 0.001851 0.020793 0.159531 101 -0.000314 0.022068 0.152681 102 -0.001451 0.020282 0.160372 103 0.002132 -0.015419 0.014625 104 0.001992 -0.021089 0.015744 105 -0.002417 -0.014305 0.015398 106 -0.001460 -0.019972 0.014115 107 0.000678 -0.013401 0.016390 108 0.000658 -0.019089 0.017602 109 0.001050 -0.169913 -0.168010 110 0.000944 -0.169628 -0.172878 111 -0.001066 -0.169001 -0.168401 112 -0.001079 -0.169018 -0.172219 113 -0.001047 -0.167994 -0.168897 114 -0.000788 -0.170350 -0.171354 115 -0.001498 0.067633 -0.202570 116 -0.001717 0.071524 -0.203581 117 0.000767 0.067204 -0.201294 118 -0.000109 0.069828 -0.204709 119 0.000428 0.065085 -0.204329 120 -0.000044 0.071266 -0.203787 121 -0.000472 0.067655 -0.342092 122 -0.000425 0.066110 -0.338802 123 0.000015 0.068544 -0.337004 124 0.000240 0.067131 -0.335641 125 0.000295 0.067005 -0.350024 126 0.000406 0.064796 -0.350153 127 -0.000064 -0.029906 -0.205358 128 -0.000024 -0.030607 -0.207602 129 0.000040 -0.030761 -0.210325 130 -0.000047 -0.031078 -0.209757 131 0.000038 -0.028788 -0.197058 132 0.000002 -0.028992 -0.195990 133 0.102270 -0.164573 -0.318724 ---------------------------------------- Tot 0.104550 -1.251767 -1.398498 ---------------------------------------- Max 0.667269 Res 0.112143 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.371871 constrained Stress-tensor-Voigt (kbar): -19.39 -19.00 -9.39 -0.02 -0.14 -0.03 (Free)E + p*V (eV/cell) -117928.4282 Target enthalpy (eV/cell) -117981.1330 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.747 1.816 -0.018 1.728 1.737 1.734 -0.094 -0.083 -0.100 0.007 0.004 0.004 0.006 0.007 2 6.743 1.848 -0.026 1.663 1.894 1.623 -0.079 -0.137 -0.073 0.006 0.006 0.004 0.006 0.006 3 6.739 1.849 -0.026 1.639 1.894 1.642 -0.074 -0.137 -0.076 0.006 0.006 0.004 0.006 0.006 4 6.751 1.863 -0.033 1.635 1.866 1.669 -0.076 -0.132 -0.074 0.006 0.007 0.006 0.007 0.006 5 6.739 1.849 -0.026 1.639 1.895 1.642 -0.074 -0.137 -0.076 0.006 0.006 0.004 0.006 0.007 6 6.750 1.863 -0.033 1.634 1.865 1.670 -0.076 -0.132 -0.074 0.006 0.007 0.006 0.007 0.006 7 6.752 1.847 -0.027 1.628 1.914 1.654 -0.076 -0.141 -0.075 0.007 0.006 0.004 0.006 0.006 8 6.734 1.847 -0.025 1.631 1.889 1.646 -0.075 -0.134 -0.075 0.007 0.006 0.004 0.006 0.007 9 6.750 1.817 -0.019 1.729 1.736 1.738 -0.094 -0.083 -0.101 0.007 0.005 0.004 0.006 0.007 10 6.744 1.848 -0.026 1.664 1.894 1.623 -0.079 -0.137 -0.073 0.006 0.006 0.004 0.006 0.006 11 6.754 1.859 -0.032 1.660 1.884 1.634 -0.070 -0.134 -0.079 0.006 0.006 0.005 0.007 0.007 12 6.751 1.813 -0.018 1.737 1.730 1.736 -0.102 -0.082 -0.091 0.008 0.007 0.003 0.003 0.006 25 6.796 1.858 -0.041 1.762 1.739 1.750 -0.103 -0.104 -0.099 0.006 0.007 0.006 0.007 0.006 26 6.801 1.859 -0.041 1.754 1.755 1.749 -0.101 -0.108 -0.100 0.006 0.008 0.006 0.008 0.007 27 6.797 1.858 -0.041 1.763 1.739 1.750 -0.103 -0.104 -0.099 0.006 0.007 0.006 0.007 0.006 28 6.800 1.859 -0.041 1.753 1.756 1.749 -0.101 -0.108 -0.100 0.006 0.008 0.006 0.008 0.007 29 6.827 1.858 -0.045 1.783 1.743 1.769 -0.109 -0.102 -0.105 0.007 0.008 0.006 0.008 0.007 30 6.799 1.858 -0.041 1.759 1.738 1.758 -0.100 -0.105 -0.102 0.006 0.007 0.006 0.008 0.006 31 6.803 1.859 -0.042 1.756 1.758 1.746 -0.101 -0.109 -0.099 0.007 0.008 0.005 0.008 0.006 32 6.823 1.860 -0.045 1.775 1.738 1.777 -0.107 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.803 1.859 -0.042 1.756 1.758 1.747 -0.101 -0.109 -0.099 0.006 0.008 0.005 0.008 0.006 34 6.824 1.860 -0.046 1.775 1.739 1.777 -0.108 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 35 6.799 1.860 -0.042 1.754 1.748 1.753 -0.101 -0.107 -0.099 0.006 0.008 0.005 0.008 0.006 36 6.791 1.858 -0.040 1.744 1.759 1.740 -0.098 -0.107 -0.098 0.006 0.008 0.006 0.007 0.006 49 6.811 1.855 -0.040 1.760 1.753 1.759 -0.102 -0.105 -0.102 0.007 0.007 0.006 0.007 0.006 50 6.818 1.855 -0.041 1.769 1.751 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.828 1.854 -0.043 1.772 1.757 1.769 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.818 1.855 -0.041 1.769 1.751 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.828 1.854 -0.043 1.772 1.757 1.769 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.818 1.855 -0.042 1.769 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.813 1.856 -0.041 1.758 1.756 1.761 -0.102 -0.107 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.824 1.856 -0.043 1.766 1.760 1.767 -0.105 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 57 6.814 1.856 -0.041 1.759 1.755 1.762 -0.102 -0.107 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.822 1.856 -0.042 1.765 1.759 1.766 -0.104 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 59 6.817 1.855 -0.041 1.760 1.761 1.761 -0.103 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 60 6.829 1.855 -0.043 1.769 1.760 1.772 -0.106 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.766 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.166 0.364 0.222 1.970 1.979 1.970 1.980 1.961 0.008 0.007 0.009 0.006 0.008 0.233 0.232 0.214 14 11.130 0.301 0.262 1.953 1.972 1.963 1.972 1.950 0.010 0.009 0.011 0.010 0.011 0.232 0.237 0.235 15 11.167 0.367 0.221 1.971 1.979 1.971 1.981 1.962 0.008 0.007 0.009 0.006 0.008 0.233 0.232 0.213 16 11.129 0.302 0.262 1.953 1.973 1.963 1.972 1.950 0.010 0.009 0.011 0.010 0.011 0.232 0.236 0.235 17 11.151 0.304 0.288 1.979 1.969 1.970 1.982 1.966 0.007 0.008 0.008 0.006 0.004 0.223 0.232 0.205 18 11.145 0.341 0.233 1.956 1.981 1.968 1.976 1.968 0.009 0.007 0.010 0.008 0.009 0.207 0.231 0.242 19 11.141 0.313 0.254 1.951 1.974 1.965 1.973 1.959 0.010 0.009 0.011 0.009 0.010 0.236 0.236 0.232 20 11.157 0.302 0.297 1.970 1.977 1.968 1.970 1.977 0.005 0.007 0.009 0.007 0.006 0.212 0.230 0.220 21 11.140 0.312 0.254 1.951 1.974 1.964 1.973 1.959 0.010 0.009 0.011 0.009 0.010 0.236 0.236 0.232 22 11.157 0.303 0.297 1.970 1.977 1.969 1.970 1.977 0.005 0.007 0.009 0.007 0.006 0.212 0.230 0.220 23 11.128 0.314 0.252 1.954 1.973 1.960 1.974 1.953 0.011 0.009 0.011 0.009 0.011 0.232 0.233 0.231 24 11.165 0.328 0.251 1.963 1.974 1.969 1.977 1.952 0.009 0.008 0.010 0.007 0.009 0.235 0.236 0.237 37 11.206 0.397 0.205 1.976 1.980 1.975 1.979 1.973 0.006 0.005 0.007 0.005 0.006 0.232 0.225 0.234 38 11.180 0.365 0.220 1.974 1.979 1.972 1.979 1.974 0.006 0.005 0.008 0.005 0.006 0.231 0.224 0.231 39 11.171 0.342 0.231 1.976 1.979 1.973 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.228 0.228 0.232 40 11.187 0.369 0.219 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.234 0.225 0.231 41 11.171 0.342 0.231 1.976 1.979 1.973 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.229 0.228 0.232 42 11.187 0.368 0.220 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.234 0.225 0.231 43 11.193 0.382 0.212 1.975 1.979 1.973 1.978 1.976 0.006 0.005 0.008 0.006 0.006 0.229 0.224 0.235 44 11.187 0.350 0.232 1.976 1.979 1.973 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.230 0.233 45 11.186 0.361 0.224 1.974 1.979 1.974 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.227 0.227 0.236 46 11.169 0.335 0.236 1.976 1.977 1.973 1.979 1.976 0.005 0.006 0.007 0.005 0.005 0.232 0.227 0.229 47 11.191 0.379 0.213 1.975 1.979 1.973 1.978 1.976 0.006 0.005 0.008 0.006 0.006 0.229 0.224 0.235 48 11.187 0.350 0.232 1.976 1.979 1.973 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.231 0.233 61 11.168 0.329 0.238 1.976 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 62 11.172 0.328 0.239 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.230 0.232 63 11.169 0.328 0.238 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 64 11.163 0.320 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.005 0.230 0.228 0.232 65 11.169 0.329 0.238 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 66 11.164 0.321 0.242 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.228 0.232 67 11.171 0.338 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.228 68 11.177 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.231 69 11.176 0.345 0.229 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.229 70 11.173 0.342 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.230 71 11.176 0.345 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.229 72 11.172 0.342 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.230 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.059 0.520 0.034 0.210 0.233 0.214 0.112 0.071 0.111 0.139 0.104 0.073 0.101 0.138 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 357 MB siesta: ============================== Begin CG move = 33 ============================== outcoor: Atomic coordinates (fractional): 0.46536287 0.43351693 0.38235594 1 1 O 0.48416826 0.91836054 0.37628528 1 2 O 0.98591522 0.17075660 0.37636951 1 3 O 0.98000062 0.67539865 0.37891001 1 4 O 0.64951142 0.17111314 0.37640680 1 5 O 0.65534885 0.67552052 0.37895050 1 6 O 0.81734827 0.42169099 0.37774769 1 7 O 0.81760011 0.92265307 0.37449338 1 8 O 0.17060610 0.43345377 0.38228671 1 9 O 0.15132094 0.91836924 0.37631743 1 10 O 0.31769402 0.16190534 0.37787171 1 11 O 0.31785638 0.65564587 0.38167432 1 12 O 0.65090864 0.33826371 0.36801801 2 13 Zn 0.65134394 0.83856830 0.36600002 2 14 Zn 0.98385231 0.33810683 0.36796373 2 15 Zn 0.98408202 0.83863026 0.36615435 2 16 Zn 0.31776818 0.31660022 0.36349357 2 17 Zn 0.31771276 0.83603385 0.36803166 2 18 Zn 0.48559785 0.08492233 0.36593802 2 19 Zn 0.50777031 0.59812781 0.36139368 2 20 Zn 0.14994938 0.08480402 0.36591198 2 21 Zn 0.12783764 0.59812674 0.36140793 2 22 Zn 0.81758272 0.08964411 0.36587128 2 23 Zn 0.81760270 0.58846354 0.36777855 2 24 Zn 0.64821794 0.33275351 0.32483000 1 25 O 0.65015019 0.82819069 0.32293521 1 26 O 0.98723049 0.33307314 0.32481014 1 27 O 0.98522728 0.82842649 0.32303666 1 28 O 0.31772284 0.33184544 0.32299001 1 29 O 0.31771658 0.82950137 0.32483114 1 30 O 0.48448012 0.08147133 0.32261118 1 31 O 0.48147651 0.58194908 0.32144519 1 32 O 0.15088016 0.08146911 0.32262674 1 33 O 0.15388419 0.58200194 0.32144244 1 34 O 0.81778468 0.08223911 0.32260200 1 35 O 0.81734490 0.58185171 0.32341981 1 36 O 0.81767358 0.41318038 0.31068817 2 37 Zn 0.81771527 0.91290730 0.30968512 2 38 Zn 0.15065820 0.41260538 0.30884472 2 39 Zn 0.15121293 0.91296200 0.30970092 2 40 Zn 0.48485547 0.41255556 0.30886526 2 41 Zn 0.48412851 0.91296633 0.30971329 2 42 Zn 0.65104684 0.16544031 0.30919189 2 43 Zn 0.65252604 0.66309341 0.30785384 2 44 Zn 0.31768166 0.16266230 0.30884221 2 45 Zn 0.31762911 0.67110534 0.30745890 2 46 Zn 0.98437522 0.16567858 0.30918365 2 47 Zn 0.98265377 0.66317228 0.30816361 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31768913 0.50973433 0.39386499 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 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 -7.4191 D Electric field for dipole correction = 0.000000 0.000000 0.002051 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.0670 -117981.1194 -117981.1955 0.0199 -5.0741 Dipole moment in unit cell = 0.0000 0.0000 -7.1652 D Electric field for dipole correction = 0.000000 0.000000 0.001980 Ry/Bohr/e siesta: 2 -117981.1567 -117981.0579 -117981.1331 0.3812 -5.0844 Dipole moment in unit cell = 0.0000 0.0000 -7.3978 D Electric field for dipole correction = 0.000000 0.000000 0.002045 Ry/Bohr/e siesta: 3 -117981.0653 -117981.1153 -117981.2064 0.0179 -5.0777 Dipole moment in unit cell = 0.0000 0.0000 -7.3917 D Electric field for dipole correction = 0.000000 0.000000 0.002043 Ry/Bohr/e siesta: 4 -117981.0650 -117981.1138 -117981.1900 0.0173 -5.0788 Dipole moment in unit cell = 0.0000 0.0000 -7.3504 D Electric field for dipole correction = 0.000000 0.000000 0.002032 Ry/Bohr/e siesta: 5 -117981.0652 -117981.0987 -117981.1751 0.0118 -5.0883 Dipole moment in unit cell = 0.0000 0.0000 -7.3598 D Electric field for dipole correction = 0.000000 0.000000 0.002034 Ry/Bohr/e siesta: 6 -117981.0651 -117981.0972 -117981.1739 0.0114 -5.0873 Dipole moment in unit cell = 0.0000 0.0000 -7.4028 D Electric field for dipole correction = 0.000000 0.000000 0.002046 Ry/Bohr/e siesta: 7 -117981.0649 -117981.0831 -117981.1595 0.0068 -5.0838 Dipole moment in unit cell = 0.0000 0.0000 -7.4093 D Electric field for dipole correction = 0.000000 0.000000 0.002048 Ry/Bohr/e siesta: 8 -117981.0646 -117981.0749 -117981.1509 0.0063 -5.0824 Dipole moment in unit cell = 0.0000 0.0000 -7.3917 D Electric field for dipole correction = 0.000000 0.000000 0.002043 Ry/Bohr/e siesta: 9 -117981.0645 -117981.0694 -117981.1457 0.0020 -5.0841 Dipole moment in unit cell = 0.0000 0.0000 -7.4203 D Electric field for dipole correction = 0.000000 0.000000 0.002051 Ry/Bohr/e siesta: 10 -117981.0645 -117981.0671 -117981.1436 0.0022 -5.0799 Dipole moment in unit cell = 0.0000 0.0000 -7.4187 D Electric field for dipole correction = 0.000000 0.000000 0.002051 Ry/Bohr/e siesta: 11 -117981.0645 -117981.0670 -117981.1431 0.0017 -5.0802 Dipole moment in unit cell = 0.0000 0.0000 -7.3933 D Electric field for dipole correction = 0.000000 0.000000 0.002044 Ry/Bohr/e siesta: 12 -117981.0644 -117981.0650 -117981.1412 0.0015 -5.0835 Dipole moment in unit cell = 0.0000 0.0000 -7.3929 D Electric field for dipole correction = 0.000000 0.000000 0.002043 Ry/Bohr/e siesta: 13 -117981.0643 -117981.0646 -117981.1410 0.0006 -5.0836 Dipole moment in unit cell = 0.0000 0.0000 -7.3948 D Electric field for dipole correction = 0.000000 0.000000 0.002044 Ry/Bohr/e siesta: 14 -117981.0643 -117981.0645 -117981.1409 0.0005 -5.0833 Dipole moment in unit cell = 0.0000 0.0000 -7.3943 D Electric field for dipole correction = 0.000000 0.000000 0.002044 Ry/Bohr/e siesta: E_KS(eV) = -117981.0643 siesta: Atomic forces (eV/Ang): 1 -0.017841 -0.080042 -0.105530 2 0.079859 -0.018658 -0.026766 3 0.071178 0.098458 -0.068447 4 0.066243 -0.081017 0.003454 5 -0.077675 0.044165 -0.068508 6 -0.062888 -0.063067 0.009351 7 0.036676 0.082244 0.007346 8 0.001965 0.040404 -0.018386 9 -0.059498 -0.101848 -0.102791 10 -0.070957 -0.024711 -0.019504 11 0.006247 -0.153878 0.170231 12 -0.011161 -0.030662 -0.155547 13 0.017785 0.006769 0.130164 14 0.054202 -0.087239 0.070226 15 0.030118 0.010626 0.153824 16 -0.066649 -0.087414 0.045656 17 -0.000989 0.357837 0.058138 18 0.002932 -0.045002 0.067826 19 -0.014732 -0.040751 0.105867 20 -0.295420 -0.096035 0.101917 21 0.005179 -0.045469 0.108283 22 0.300846 -0.094268 0.094824 23 0.011106 -0.024989 0.059386 24 0.002666 -0.031367 0.031292 25 -0.024683 0.021447 -0.055600 26 0.016849 -0.004758 -0.073907 27 0.020745 0.019798 -0.043281 28 -0.014373 -0.002700 -0.061465 29 -0.000888 -0.089615 -0.174074 30 -0.006210 -0.018461 -0.041377 31 0.000595 0.014185 -0.066817 32 0.077623 -0.019601 -0.046994 33 0.005516 0.016534 -0.074755 34 -0.066392 -0.032947 -0.027376 35 -0.010752 -0.022789 -0.127415 36 0.007315 -0.007017 0.040460 37 -0.006648 -0.066830 -0.028488 38 0.002549 0.034794 -0.022939 39 -0.048266 -0.020815 0.004296 40 0.037655 0.015939 -0.028397 41 0.042728 -0.023523 0.006081 42 -0.027978 0.014744 -0.035340 43 -0.021079 0.031542 -0.034151 44 0.105989 0.028863 -0.073226 45 0.000903 -0.050316 -0.185637 46 0.013051 -0.125935 0.025944 47 0.025722 0.038057 0.014080 48 -0.101899 0.030778 -0.062280 49 -0.002696 -0.022610 0.660724 50 -0.002054 -0.048310 0.309450 51 0.025965 0.017346 0.166173 52 0.062009 -0.070139 0.376470 53 -0.022562 0.019507 0.169089 54 -0.059112 -0.080550 0.373442 55 -0.017826 0.072435 0.570811 56 -0.024676 -0.021251 0.247091 57 0.013663 0.070551 0.490449 58 0.015565 -0.033567 0.236295 59 -0.002705 0.056873 0.478586 60 0.003453 0.037569 0.130019 61 -0.017122 0.030741 0.108022 62 0.004413 -0.057037 0.021568 63 0.022697 0.042453 0.088920 64 0.038825 -0.003056 -0.024675 65 0.003105 0.034988 0.091747 66 -0.037176 0.001787 -0.008265 67 -0.002292 -0.105196 -0.126571 68 -0.001725 0.084194 -0.172954 69 -0.075692 -0.067735 -0.088651 70 -0.020771 0.029686 -0.063803 71 0.081684 -0.072432 -0.093401 72 0.025224 0.048756 -0.074202 73 0.002112 -0.000613 -0.047549 74 -0.002326 0.017461 -0.019079 75 -0.000537 -0.002062 -0.038662 76 -0.005918 0.012710 0.013278 77 0.002857 -0.001890 -0.041508 78 0.013048 0.009779 0.001223 79 0.000507 0.017572 0.020350 80 0.000661 -0.017189 0.022455 81 0.010633 0.013333 -0.001500 82 0.004786 -0.011454 0.015739 83 -0.008390 0.014314 0.002872 84 -0.003928 -0.015621 0.025261 85 -0.002319 0.033172 0.097023 86 -0.005828 0.039246 0.080280 87 -0.001697 0.034744 0.102381 88 -0.004595 0.041860 0.072283 89 0.001905 0.031660 0.105603 90 0.007439 0.038301 0.083305 91 -0.005074 -0.027907 -0.106029 92 -0.003223 -0.008584 -0.110016 93 0.000243 -0.025856 -0.099573 94 0.001806 -0.009053 -0.107335 95 0.003894 -0.031587 -0.114409 96 0.000892 -0.002698 -0.106990 97 0.000182 0.023683 0.154656 98 0.001204 0.020014 0.161605 99 0.000662 0.023287 0.152963 100 0.001861 0.020763 0.159661 101 -0.000307 0.022062 0.152566 102 -0.001423 0.020266 0.160442 103 0.002133 -0.015394 0.014652 104 0.002002 -0.021217 0.015713 105 -0.002384 -0.014267 0.015340 106 -0.001472 -0.020086 0.014099 107 0.000642 -0.013350 0.016362 108 0.000669 -0.019226 0.017608 109 0.001027 -0.169802 -0.167885 110 0.000954 -0.169623 -0.172865 111 -0.001043 -0.168879 -0.168277 112 -0.001073 -0.169007 -0.172234 113 -0.001054 -0.167895 -0.168775 114 -0.000802 -0.170315 -0.171366 115 -0.001490 0.067602 -0.202485 116 -0.001735 0.071613 -0.203524 117 0.000749 0.067176 -0.201208 118 -0.000103 0.069907 -0.204623 119 0.000439 0.065034 -0.204214 120 -0.000033 0.071351 -0.203715 121 -0.000462 0.067630 -0.342156 122 -0.000440 0.066065 -0.338819 123 0.000008 0.068536 -0.337052 124 0.000245 0.067088 -0.335667 125 0.000288 0.067004 -0.350073 126 0.000406 0.064760 -0.350169 127 -0.000063 -0.029884 -0.205349 128 -0.000024 -0.030602 -0.207580 129 0.000040 -0.030738 -0.210313 130 -0.000047 -0.031072 -0.209732 131 0.000037 -0.028764 -0.197048 132 0.000002 -0.028986 -0.195968 133 0.054840 -0.172919 -0.210910 ---------------------------------------- Tot 0.108844 -1.098084 -1.500964 ---------------------------------------- Max 0.660724 Res 0.110133 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.357837 constrained Stress-tensor-Voigt (kbar): -19.53 -19.13 -9.46 -0.01 -0.14 -0.01 (Free)E + p*V (eV/cell) -117928.0715 Target enthalpy (eV/cell) -117981.1407 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.749 1.817 -0.019 1.728 1.735 1.736 -0.094 -0.083 -0.100 0.007 0.005 0.004 0.006 0.007 2 6.744 1.847 -0.026 1.664 1.895 1.623 -0.079 -0.137 -0.073 0.006 0.006 0.004 0.006 0.006 3 6.740 1.849 -0.027 1.639 1.895 1.642 -0.074 -0.137 -0.077 0.006 0.006 0.004 0.006 0.007 4 6.752 1.862 -0.032 1.635 1.869 1.669 -0.076 -0.133 -0.074 0.006 0.007 0.006 0.007 0.006 5 6.740 1.849 -0.027 1.639 1.896 1.642 -0.074 -0.137 -0.077 0.006 0.006 0.004 0.006 0.007 6 6.751 1.863 -0.033 1.635 1.867 1.670 -0.076 -0.132 -0.074 0.006 0.007 0.006 0.007 0.006 7 6.755 1.846 -0.027 1.630 1.916 1.654 -0.076 -0.141 -0.075 0.007 0.006 0.004 0.006 0.006 8 6.735 1.847 -0.025 1.632 1.890 1.647 -0.075 -0.134 -0.075 0.007 0.006 0.004 0.006 0.007 9 6.750 1.817 -0.019 1.729 1.735 1.738 -0.094 -0.083 -0.101 0.007 0.005 0.004 0.006 0.007 10 6.745 1.847 -0.026 1.664 1.895 1.624 -0.079 -0.137 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.755 1.858 -0.032 1.660 1.886 1.634 -0.070 -0.134 -0.079 0.006 0.006 0.005 0.007 0.007 12 6.753 1.813 -0.018 1.740 1.730 1.736 -0.103 -0.082 -0.091 0.008 0.007 0.004 0.003 0.006 25 6.796 1.858 -0.041 1.762 1.739 1.750 -0.103 -0.104 -0.099 0.006 0.007 0.006 0.007 0.006 26 6.800 1.859 -0.041 1.753 1.755 1.749 -0.101 -0.108 -0.100 0.006 0.008 0.006 0.008 0.007 27 6.797 1.858 -0.041 1.763 1.739 1.750 -0.103 -0.104 -0.099 0.006 0.007 0.006 0.007 0.006 28 6.800 1.859 -0.041 1.753 1.755 1.749 -0.101 -0.108 -0.100 0.006 0.008 0.006 0.008 0.007 29 6.827 1.858 -0.045 1.783 1.743 1.769 -0.109 -0.102 -0.105 0.007 0.008 0.006 0.008 0.007 30 6.799 1.858 -0.041 1.759 1.738 1.758 -0.100 -0.105 -0.102 0.006 0.007 0.006 0.008 0.006 31 6.804 1.859 -0.042 1.756 1.759 1.747 -0.101 -0.109 -0.099 0.007 0.008 0.005 0.008 0.006 32 6.823 1.860 -0.045 1.775 1.738 1.778 -0.107 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.803 1.859 -0.042 1.756 1.758 1.747 -0.101 -0.109 -0.099 0.006 0.008 0.005 0.008 0.006 34 6.824 1.860 -0.046 1.775 1.738 1.777 -0.108 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 35 6.799 1.860 -0.042 1.754 1.748 1.752 -0.101 -0.107 -0.099 0.006 0.008 0.005 0.008 0.006 36 6.792 1.859 -0.040 1.743 1.760 1.740 -0.098 -0.108 -0.098 0.006 0.008 0.006 0.007 0.006 49 6.811 1.855 -0.040 1.760 1.753 1.759 -0.102 -0.105 -0.102 0.007 0.007 0.006 0.007 0.006 50 6.818 1.855 -0.041 1.769 1.751 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.828 1.854 -0.042 1.772 1.757 1.769 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.818 1.855 -0.041 1.769 1.751 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.828 1.854 -0.043 1.772 1.757 1.769 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.818 1.855 -0.041 1.769 1.751 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.813 1.856 -0.041 1.758 1.756 1.761 -0.102 -0.107 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.824 1.856 -0.043 1.766 1.760 1.766 -0.105 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 57 6.814 1.856 -0.041 1.759 1.755 1.762 -0.102 -0.107 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.823 1.856 -0.043 1.765 1.759 1.766 -0.104 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 59 6.817 1.855 -0.041 1.760 1.761 1.761 -0.102 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 60 6.829 1.855 -0.043 1.769 1.759 1.772 -0.106 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.766 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.166 0.364 0.222 1.970 1.979 1.970 1.981 1.962 0.008 0.007 0.009 0.006 0.008 0.233 0.232 0.213 14 11.129 0.302 0.262 1.953 1.973 1.962 1.972 1.950 0.010 0.009 0.011 0.010 0.011 0.232 0.237 0.235 15 11.167 0.367 0.221 1.970 1.979 1.970 1.981 1.962 0.008 0.007 0.009 0.006 0.008 0.233 0.232 0.213 16 11.129 0.302 0.262 1.953 1.973 1.962 1.972 1.950 0.010 0.009 0.011 0.010 0.011 0.232 0.236 0.235 17 11.150 0.304 0.288 1.979 1.969 1.970 1.982 1.966 0.007 0.008 0.008 0.006 0.004 0.223 0.232 0.205 18 11.144 0.339 0.234 1.956 1.981 1.968 1.976 1.968 0.009 0.007 0.010 0.008 0.010 0.206 0.231 0.242 19 11.141 0.314 0.253 1.951 1.974 1.964 1.973 1.960 0.010 0.009 0.011 0.009 0.010 0.235 0.235 0.232 20 11.155 0.301 0.297 1.970 1.977 1.968 1.970 1.977 0.005 0.007 0.009 0.007 0.006 0.212 0.230 0.220 21 11.140 0.313 0.254 1.951 1.974 1.964 1.973 1.960 0.010 0.009 0.011 0.009 0.010 0.235 0.236 0.232 22 11.156 0.302 0.297 1.970 1.977 1.968 1.970 1.977 0.005 0.007 0.009 0.007 0.006 0.212 0.230 0.220 23 11.128 0.314 0.252 1.954 1.973 1.960 1.974 1.953 0.011 0.009 0.011 0.009 0.011 0.232 0.234 0.231 24 11.162 0.326 0.251 1.963 1.974 1.969 1.977 1.951 0.009 0.008 0.010 0.007 0.009 0.234 0.236 0.236 37 11.205 0.396 0.205 1.976 1.980 1.975 1.979 1.973 0.006 0.005 0.007 0.005 0.006 0.232 0.225 0.234 38 11.180 0.365 0.220 1.974 1.979 1.972 1.979 1.974 0.006 0.005 0.008 0.005 0.006 0.232 0.224 0.231 39 11.171 0.342 0.231 1.976 1.979 1.973 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.228 0.228 0.232 40 11.187 0.368 0.220 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.234 0.225 0.231 41 11.172 0.342 0.231 1.976 1.979 1.973 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.229 0.228 0.232 42 11.187 0.368 0.220 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.234 0.225 0.231 43 11.193 0.382 0.212 1.975 1.979 1.973 1.978 1.976 0.006 0.005 0.008 0.006 0.006 0.229 0.224 0.235 44 11.187 0.350 0.232 1.976 1.979 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.230 0.233 45 11.186 0.362 0.224 1.974 1.979 1.974 1.979 1.976 0.006 0.005 0.007 0.005 0.006 0.227 0.227 0.236 46 11.170 0.336 0.236 1.976 1.977 1.973 1.979 1.976 0.005 0.006 0.007 0.005 0.005 0.232 0.227 0.229 47 11.191 0.379 0.213 1.974 1.979 1.973 1.979 1.976 0.006 0.005 0.008 0.006 0.006 0.229 0.224 0.235 48 11.187 0.350 0.232 1.976 1.979 1.973 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.230 0.233 61 11.168 0.329 0.238 1.976 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 62 11.172 0.328 0.239 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.230 0.232 63 11.169 0.328 0.238 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 64 11.163 0.320 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.005 0.230 0.228 0.232 65 11.169 0.329 0.238 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 66 11.164 0.321 0.242 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.228 0.232 67 11.171 0.339 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.228 68 11.177 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.231 69 11.176 0.345 0.229 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.229 70 11.173 0.342 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.230 71 11.176 0.345 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.229 72 11.172 0.342 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.230 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.057 0.516 0.034 0.210 0.233 0.214 0.112 0.071 0.111 0.139 0.104 0.074 0.102 0.138 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 11. Mean atomic displacement = 0.0208 * Maximum dynamic memory allocated = 359 MB siesta: ============================== Begin CG move = 34 ============================== outcoor: Atomic coordinates (fractional): 0.46585671 0.43175267 0.38150677 1 1 O 0.48510960 0.91828752 0.37636476 1 2 O 0.98676597 0.17133071 0.37641712 1 3 O 0.98006549 0.67532550 0.37930495 1 4 O 0.64857894 0.17135146 0.37642069 1 5 O 0.65526460 0.67565138 0.37934982 1 6 O 0.81750714 0.42156433 0.37831460 1 7 O 0.81755787 0.92268039 0.37459875 1 8 O 0.16983313 0.43166176 0.38144664 1 9 O 0.15048968 0.91827242 0.37640280 1 10 O 0.31780455 0.15924383 0.37863750 1 11 O 0.31780810 0.65503556 0.38130195 1 12 O 0.65060806 0.33845226 0.36835158 2 13 Zn 0.65200914 0.83779299 0.36602376 2 14 Zn 0.98444282 0.33841596 0.36831891 2 15 Zn 0.98332904 0.83787307 0.36615693 2 16 Zn 0.31770484 0.31599134 0.36323355 2 17 Zn 0.31776551 0.83496071 0.36815556 2 18 Zn 0.48573652 0.08426424 0.36627916 2 19 Zn 0.50703235 0.59773004 0.36155183 2 20 Zn 0.14977242 0.08407007 0.36623779 2 21 Zn 0.12863077 0.59767352 0.36160136 2 22 Zn 0.81764774 0.08939066 0.36596941 2 23 Zn 0.81758654 0.58830686 0.36796636 2 24 Zn 0.64820075 0.33305341 0.32478379 1 25 O 0.65018208 0.82818482 0.32278464 1 26 O 0.98718663 0.33334168 0.32477191 1 27 O 0.98520909 0.82846212 0.32292398 1 28 O 0.31776852 0.33083389 0.32229819 1 29 O 0.31765473 0.82948802 0.32473426 1 30 O 0.48478427 0.08171884 0.32254726 1 31 O 0.48179985 0.58188887 0.32131447 1 32 O 0.15054425 0.08176806 0.32253136 1 33 O 0.15372932 0.58182269 0.32134051 1 34 O 0.81777683 0.08206059 0.32238703 1 35 O 0.81738399 0.58236295 0.32363455 1 36 O 0.81758693 0.41286951 0.31069578 2 37 Zn 0.81775258 0.91316695 0.30963433 2 38 Zn 0.14994308 0.41275639 0.30878941 2 39 Zn 0.15153162 0.91323978 0.30963707 2 40 Zn 0.48548564 0.41260959 0.30880248 2 41 Zn 0.48387457 0.91321608 0.30962427 2 42 Zn 0.65101062 0.16593417 0.30909036 2 43 Zn 0.65355241 0.66341924 0.30770575 2 44 Zn 0.31767008 0.16185080 0.30841538 2 45 Zn 0.31773824 0.66999239 0.30752027 2 46 Zn 0.98445601 0.16625616 0.30915652 2 47 Zn 0.98185219 0.66357225 0.30809956 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31798910 0.50691545 0.39320299 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 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 -6.7549 D Electric field for dipole correction = 0.000000 0.000000 0.001867 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.1450 -117980.9518 -117981.0282 0.0513 -5.0967 Dipole moment in unit cell = 0.0000 0.0000 -34.4155 D Electric field for dipole correction = 0.000000 0.000000 0.009512 Ry/Bohr/e siesta: 2 -118119.2709 -117977.2908 -117977.3761 2.8402 -2.5189 Dipole moment in unit cell = 0.0000 0.0000 -7.0463 D Electric field for dipole correction = 0.000000 0.000000 0.001948 Ry/Bohr/e siesta: 3 -117981.1004 -117980.9409 -117981.0016 0.0322 -5.0801 Dipole moment in unit cell = 0.0000 0.0000 -7.1983 D Electric field for dipole correction = 0.000000 0.000000 0.001990 Ry/Bohr/e siesta: 4 -117981.0935 -117980.9356 -117981.0180 0.0310 -5.0687 Dipole moment in unit cell = 0.0000 0.0000 -7.3305 D Electric field for dipole correction = 0.000000 0.000000 0.002026 Ry/Bohr/e siesta: 5 -117981.0923 -117980.9323 -117981.0107 0.0291 -5.0584 Dipole moment in unit cell = 0.0000 0.0000 -7.3358 D Electric field for dipole correction = 0.000000 0.000000 0.002028 Ry/Bohr/e siesta: 6 -117981.0904 -117980.9372 -117981.0121 0.0263 -5.0622 Dipole moment in unit cell = 0.0000 0.0000 -7.1674 D Electric field for dipole correction = 0.000000 0.000000 0.001981 Ry/Bohr/e siesta: 7 -117981.0872 -117980.9598 -117981.0340 0.0224 -5.0878 Dipole moment in unit cell = 0.0000 0.0000 -7.2246 D Electric field for dipole correction = 0.000000 0.000000 0.001997 Ry/Bohr/e siesta: 8 -117981.0844 -117980.9754 -117981.0533 0.0164 -5.0884 Dipole moment in unit cell = 0.0000 0.0000 -7.3174 D Electric field for dipole correction = 0.000000 0.000000 0.002023 Ry/Bohr/e siesta: 9 -117981.0849 -117980.9972 -117981.0745 0.0241 -5.0841 Dipole moment in unit cell = 0.0000 0.0000 -7.3088 D Electric field for dipole correction = 0.000000 0.000000 0.002020 Ry/Bohr/e siesta: 10 -117981.0849 -117981.0081 -117981.0851 0.0075 -5.0835 Dipole moment in unit cell = 0.0000 0.0000 -7.3189 D Electric field for dipole correction = 0.000000 0.000000 0.002023 Ry/Bohr/e siesta: 11 -117981.0847 -117981.0138 -117981.0902 0.0071 -5.0807 Dipole moment in unit cell = 0.0000 0.0000 -7.3414 D Electric field for dipole correction = 0.000000 0.000000 0.002029 Ry/Bohr/e siesta: 12 -117981.0836 -117981.0273 -117981.1035 0.0051 -5.0741 Dipole moment in unit cell = 0.0000 0.0000 -7.3553 D Electric field for dipole correction = 0.000000 0.000000 0.002033 Ry/Bohr/e siesta: 13 -117981.0840 -117981.0343 -117981.1099 0.0098 -5.0701 Dipole moment in unit cell = 0.0000 0.0000 -7.3381 D Electric field for dipole correction = 0.000000 0.000000 0.002028 Ry/Bohr/e siesta: 14 -117981.0828 -117981.0462 -117981.1210 0.0046 -5.0689 Dipole moment in unit cell = 0.0000 0.0000 -7.3359 D Electric field for dipole correction = 0.000000 0.000000 0.002028 Ry/Bohr/e siesta: 15 -117981.0828 -117981.0490 -117981.1244 0.0044 -5.0680 Dipole moment in unit cell = 0.0000 0.0000 -7.3049 D Electric field for dipole correction = 0.000000 0.000000 0.002019 Ry/Bohr/e siesta: 16 -117981.0822 -117981.0574 -117981.1328 0.0013 -5.0694 Dipole moment in unit cell = 0.0000 0.0000 -7.3036 D Electric field for dipole correction = 0.000000 0.000000 0.002019 Ry/Bohr/e siesta: 17 -117981.0823 -117981.0593 -117981.1354 0.0012 -5.0698 Dipole moment in unit cell = 0.0000 0.0000 -7.2998 D Electric field for dipole correction = 0.000000 0.000000 0.002018 Ry/Bohr/e siesta: 18 -117981.0822 -117981.0640 -117981.1401 0.0019 -5.0707 Dipole moment in unit cell = 0.0000 0.0000 -7.2985 D Electric field for dipole correction = 0.000000 0.000000 0.002017 Ry/Bohr/e siesta: 19 -117981.0823 -117981.0676 -117981.1437 0.0008 -5.0710 Dipole moment in unit cell = 0.0000 0.0000 -7.2989 D Electric field for dipole correction = 0.000000 0.000000 0.002017 Ry/Bohr/e siesta: 20 -117981.0822 -117981.0695 -117981.1455 0.0006 -5.0714 Dipole moment in unit cell = 0.0000 0.0000 -7.2999 D Electric field for dipole correction = 0.000000 0.000000 0.002018 Ry/Bohr/e siesta: 21 -117981.0823 -117981.0705 -117981.1466 0.0005 -5.0715 Dipole moment in unit cell = 0.0000 0.0000 -7.3029 D Electric field for dipole correction = 0.000000 0.000000 0.002019 Ry/Bohr/e siesta: E_KS(eV) = -117981.0718 siesta: Atomic forces (eV/Ang): 1 -0.133505 -0.033659 0.066828 2 -0.079896 -0.211962 -0.049708 3 -0.070800 -0.009941 -0.078053 4 0.177092 -0.193473 -0.026480 5 0.092975 0.000955 -0.066805 6 -0.176917 -0.220077 -0.022827 7 0.012955 0.077824 -0.084553 8 0.006585 0.040063 -0.017163 9 0.163752 -0.005855 0.087763 10 0.065954 -0.223915 -0.047108 11 -0.022133 0.487710 -0.111943 12 -0.004826 -0.433122 0.020971 13 0.179429 -0.019674 0.001938 14 -0.027587 0.049039 0.005740 15 -0.141313 -0.004877 0.003417 16 0.043515 0.024515 0.007019 17 -0.003083 -0.443979 -0.102116 18 -0.000374 0.172728 0.004349 19 -0.049761 -0.052693 -0.046012 20 0.003960 0.143062 -0.154683 21 0.039975 -0.032325 -0.036866 22 -0.007469 0.138930 -0.177169 23 0.007117 0.099131 -0.009458 24 -0.002656 -0.007277 -0.010147 25 0.022998 0.008292 0.038731 26 0.007638 0.015753 -0.011142 27 -0.026262 0.022725 0.050476 28 -0.001358 0.024098 -0.008658 29 -0.013590 -0.060224 0.130123 30 0.004354 -0.073301 0.009215 31 -0.044214 0.002318 0.006006 32 0.168669 0.005258 0.104481 33 0.058053 -0.001946 0.018248 34 -0.150815 0.012755 0.120881 35 -0.010611 0.048128 -0.019575 36 0.004237 -0.101121 0.023173 37 0.019060 0.055878 -0.004678 38 -0.005252 -0.009514 -0.013796 39 0.058708 -0.063971 0.011725 40 -0.013989 -0.031077 0.025538 41 -0.044896 -0.036386 0.010942 42 0.005864 -0.027421 0.038564 43 -0.011909 0.045811 0.040766 44 -0.014290 -0.033132 -0.003132 45 0.008277 0.002698 -0.074512 46 -0.007195 0.122693 -0.007341 47 0.000023 0.059323 0.040555 48 -0.001022 -0.050593 -0.047533 49 -0.004702 -0.012904 0.664257 50 -0.002938 -0.054682 0.270506 51 0.015833 0.018776 0.111690 52 0.065087 -0.062908 0.343546 53 -0.011025 0.020997 0.111936 54 -0.061345 -0.072088 0.333767 55 -0.021753 0.078613 0.533706 56 -0.012964 -0.022020 0.198248 57 0.015542 0.077072 0.461960 58 0.002813 -0.034640 0.213786 59 -0.000618 0.038226 0.351706 60 0.004677 0.039242 0.127262 61 -0.012233 0.028202 0.115383 62 0.008722 -0.063078 0.008514 63 0.036155 0.036164 0.076743 64 0.024848 -0.006860 -0.018660 65 -0.015278 0.029153 0.083024 66 -0.026975 -0.000433 0.000143 67 -0.003578 -0.084083 -0.110838 68 -0.004034 0.067487 -0.163597 69 -0.068576 -0.066665 -0.089000 70 -0.021446 0.034606 -0.062633 71 0.075652 -0.067033 -0.096342 72 0.028175 0.056818 -0.075207 73 0.001267 -0.000520 -0.048709 74 -0.002922 0.018010 -0.017921 75 -0.001318 -0.001246 -0.036000 76 -0.003001 0.013721 0.009988 77 0.004511 -0.001137 -0.040449 78 0.010834 0.010630 -0.003193 79 0.000844 0.013879 0.020670 80 0.001127 -0.014955 0.020413 81 0.009205 0.013086 -0.004577 82 0.004896 -0.011494 0.015106 83 -0.007407 0.013396 0.001108 84 -0.004510 -0.016017 0.026103 85 -0.002879 0.034445 0.097574 86 -0.004224 0.038510 0.079959 87 -0.002222 0.035401 0.099086 88 -0.005006 0.041016 0.074909 89 0.002986 0.032754 0.104886 90 0.006243 0.037286 0.081935 91 -0.006042 -0.026793 -0.104580 92 -0.002805 -0.009550 -0.110223 93 0.000707 -0.026765 -0.099574 94 0.002285 -0.008844 -0.107229 95 0.004408 -0.030634 -0.113280 96 -0.000004 -0.003955 -0.107735 97 0.000298 0.023552 0.155576 98 0.001278 0.020129 0.161346 99 0.000771 0.023060 0.153359 100 0.001514 0.020915 0.159714 101 -0.000549 0.021895 0.153150 102 -0.001200 0.020448 0.160696 103 0.002039 -0.015264 0.014697 104 0.001883 -0.021096 0.016247 105 -0.002465 -0.014443 0.015572 106 -0.001356 -0.019739 0.014733 107 0.000842 -0.013543 0.016384 108 0.000654 -0.018902 0.018017 109 0.001111 -0.169940 -0.168629 110 0.000789 -0.169636 -0.172995 111 -0.001203 -0.169073 -0.168917 112 -0.000992 -0.169070 -0.172282 113 -0.000973 -0.167996 -0.169240 114 -0.000716 -0.170421 -0.171740 115 -0.001458 0.067815 -0.202769 116 -0.001674 0.071414 -0.203970 117 0.000794 0.067410 -0.201595 118 -0.000082 0.069722 -0.205189 119 0.000364 0.065381 -0.204779 120 -0.000116 0.071045 -0.204057 121 -0.000465 0.067573 -0.341981 122 -0.000409 0.066155 -0.338746 123 0.000005 0.068477 -0.336890 124 0.000239 0.067175 -0.335605 125 0.000334 0.066921 -0.349929 126 0.000376 0.064857 -0.350130 127 -0.000065 -0.029900 -0.205250 128 -0.000015 -0.030591 -0.207488 129 0.000038 -0.030755 -0.210213 130 -0.000048 -0.031063 -0.209652 131 0.000042 -0.028788 -0.196950 132 -0.000004 -0.028981 -0.195878 133 -0.046653 0.171699 -0.129386 ---------------------------------------- Tot 0.055401 -0.777196 -1.750619 ---------------------------------------- Max 0.664257 Res 0.112115 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.487710 constrained Stress-tensor-Voigt (kbar): -19.26 -18.95 -9.10 0.02 -0.23 0.00 (Free)E + p*V (eV/cell) -117928.9628 Target enthalpy (eV/cell) -117981.1478 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.755 1.819 -0.021 1.731 1.741 1.735 -0.095 -0.084 -0.101 0.007 0.005 0.004 0.006 0.008 2 6.743 1.848 -0.026 1.662 1.897 1.622 -0.078 -0.137 -0.073 0.006 0.006 0.004 0.006 0.006 3 6.741 1.848 -0.026 1.640 1.898 1.642 -0.074 -0.137 -0.077 0.006 0.006 0.004 0.006 0.007 4 6.749 1.863 -0.032 1.635 1.866 1.668 -0.076 -0.132 -0.074 0.006 0.007 0.006 0.007 0.006 5 6.742 1.848 -0.026 1.640 1.898 1.642 -0.074 -0.137 -0.077 0.006 0.006 0.004 0.006 0.007 6 6.749 1.864 -0.033 1.634 1.865 1.669 -0.075 -0.132 -0.075 0.006 0.007 0.006 0.007 0.006 7 6.753 1.847 -0.027 1.628 1.917 1.653 -0.075 -0.141 -0.075 0.007 0.006 0.004 0.006 0.006 8 6.737 1.847 -0.025 1.635 1.889 1.647 -0.075 -0.134 -0.076 0.007 0.006 0.004 0.006 0.007 9 6.753 1.819 -0.021 1.730 1.741 1.733 -0.095 -0.084 -0.100 0.007 0.005 0.004 0.006 0.008 10 6.743 1.848 -0.026 1.662 1.896 1.623 -0.078 -0.137 -0.073 0.006 0.006 0.004 0.006 0.006 11 6.745 1.862 -0.031 1.659 1.879 1.627 -0.072 -0.133 -0.076 0.006 0.006 0.005 0.007 0.006 12 6.748 1.814 -0.019 1.726 1.735 1.736 -0.100 -0.082 -0.091 0.008 0.007 0.004 0.004 0.006 25 6.796 1.859 -0.040 1.760 1.741 1.748 -0.102 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 26 6.799 1.859 -0.041 1.752 1.755 1.748 -0.100 -0.108 -0.100 0.006 0.008 0.006 0.008 0.007 27 6.796 1.858 -0.041 1.761 1.741 1.748 -0.102 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.799 1.859 -0.041 1.751 1.755 1.749 -0.100 -0.108 -0.100 0.006 0.008 0.006 0.008 0.007 29 6.824 1.858 -0.045 1.781 1.742 1.768 -0.109 -0.102 -0.105 0.007 0.008 0.006 0.008 0.007 30 6.796 1.858 -0.040 1.757 1.738 1.756 -0.100 -0.105 -0.102 0.006 0.007 0.006 0.008 0.006 31 6.799 1.859 -0.041 1.754 1.757 1.744 -0.101 -0.108 -0.098 0.006 0.008 0.005 0.008 0.006 32 6.821 1.859 -0.045 1.774 1.737 1.776 -0.107 -0.100 -0.108 0.007 0.008 0.006 0.007 0.007 33 6.800 1.859 -0.041 1.754 1.758 1.744 -0.101 -0.109 -0.098 0.006 0.008 0.005 0.008 0.006 34 6.822 1.859 -0.045 1.774 1.739 1.776 -0.107 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 35 6.797 1.860 -0.041 1.750 1.749 1.752 -0.100 -0.108 -0.099 0.006 0.008 0.005 0.007 0.006 36 6.790 1.859 -0.040 1.743 1.757 1.740 -0.098 -0.107 -0.097 0.006 0.008 0.006 0.007 0.006 49 6.811 1.855 -0.040 1.759 1.754 1.759 -0.102 -0.105 -0.102 0.007 0.007 0.006 0.007 0.006 50 6.819 1.855 -0.041 1.769 1.751 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.829 1.854 -0.043 1.771 1.759 1.769 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.818 1.855 -0.042 1.769 1.752 1.762 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.829 1.854 -0.043 1.771 1.759 1.769 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.819 1.855 -0.042 1.769 1.752 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.813 1.856 -0.041 1.758 1.757 1.761 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.825 1.856 -0.043 1.767 1.760 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.814 1.856 -0.041 1.759 1.755 1.762 -0.102 -0.107 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.823 1.856 -0.043 1.765 1.760 1.766 -0.105 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 59 6.820 1.856 -0.042 1.762 1.762 1.762 -0.103 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 60 6.829 1.855 -0.043 1.768 1.761 1.771 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.766 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.164 0.364 0.222 1.970 1.979 1.971 1.981 1.961 0.008 0.007 0.009 0.006 0.008 0.233 0.232 0.213 14 11.132 0.303 0.262 1.953 1.972 1.963 1.972 1.951 0.010 0.009 0.011 0.010 0.011 0.232 0.237 0.235 15 11.165 0.364 0.222 1.970 1.979 1.971 1.981 1.961 0.008 0.007 0.009 0.006 0.008 0.232 0.232 0.212 16 11.131 0.304 0.261 1.953 1.972 1.963 1.972 1.951 0.010 0.009 0.011 0.010 0.011 0.232 0.237 0.235 17 11.157 0.313 0.284 1.979 1.970 1.970 1.982 1.968 0.007 0.008 0.008 0.006 0.004 0.223 0.233 0.203 18 11.148 0.347 0.230 1.957 1.981 1.968 1.977 1.969 0.009 0.007 0.010 0.008 0.009 0.204 0.231 0.242 19 11.140 0.314 0.255 1.950 1.974 1.964 1.973 1.958 0.010 0.009 0.011 0.009 0.010 0.236 0.236 0.231 20 11.157 0.302 0.296 1.971 1.977 1.969 1.971 1.977 0.005 0.007 0.009 0.007 0.006 0.210 0.231 0.220 21 11.141 0.314 0.254 1.951 1.974 1.964 1.973 1.959 0.010 0.009 0.011 0.009 0.010 0.236 0.236 0.231 22 11.158 0.302 0.297 1.971 1.977 1.969 1.971 1.977 0.005 0.007 0.009 0.007 0.006 0.210 0.231 0.220 23 11.132 0.321 0.248 1.955 1.974 1.961 1.974 1.954 0.011 0.009 0.011 0.009 0.011 0.231 0.233 0.230 24 11.167 0.330 0.250 1.964 1.974 1.969 1.977 1.952 0.009 0.008 0.010 0.007 0.009 0.234 0.237 0.237 37 11.207 0.398 0.204 1.976 1.980 1.975 1.979 1.973 0.006 0.005 0.007 0.005 0.006 0.232 0.226 0.234 38 11.178 0.362 0.221 1.974 1.979 1.972 1.979 1.974 0.006 0.005 0.008 0.005 0.007 0.232 0.224 0.231 39 11.169 0.339 0.233 1.976 1.979 1.973 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.229 0.228 0.232 40 11.187 0.369 0.219 1.974 1.979 1.972 1.978 1.974 0.006 0.005 0.008 0.005 0.006 0.234 0.225 0.231 41 11.170 0.339 0.233 1.976 1.979 1.973 1.979 1.975 0.005 0.005 0.006 0.005 0.006 0.229 0.228 0.232 42 11.187 0.369 0.219 1.974 1.979 1.972 1.978 1.974 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.231 43 11.193 0.381 0.213 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.229 0.224 0.235 44 11.186 0.349 0.232 1.976 1.979 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.230 0.233 45 11.184 0.357 0.227 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.228 0.227 0.236 46 11.170 0.337 0.235 1.976 1.978 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.232 0.227 0.230 47 11.191 0.378 0.214 1.974 1.979 1.973 1.979 1.975 0.006 0.005 0.008 0.006 0.006 0.229 0.224 0.235 48 11.187 0.350 0.232 1.976 1.979 1.973 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.230 0.233 61 11.168 0.329 0.238 1.976 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 62 11.172 0.328 0.239 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.231 0.232 63 11.169 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 64 11.163 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.005 0.230 0.228 0.232 65 11.169 0.328 0.238 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 66 11.163 0.320 0.242 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.228 0.232 67 11.170 0.337 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.228 0.228 68 11.177 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.231 69 11.177 0.345 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.229 70 11.173 0.342 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.230 71 11.177 0.345 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.229 72 11.172 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.230 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.229 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.066 0.528 0.033 0.207 0.230 0.210 0.117 0.074 0.113 0.139 0.103 0.074 0.100 0.138 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 362 MB siesta: ============================== Begin CG move = 35 ============================== outcoor: Atomic coordinates (fractional): 0.46568518 0.43236548 0.38180172 1 1 O 0.48478263 0.91831289 0.37633715 1 2 O 0.98647047 0.17113129 0.37640058 1 3 O 0.98004296 0.67535091 0.37916777 1 4 O 0.64890283 0.17126868 0.37641586 1 5 O 0.65529386 0.67560593 0.37921112 1 6 O 0.81745196 0.42160833 0.37811769 1 7 O 0.81757255 0.92267090 0.37456215 1 8 O 0.17010162 0.43228420 0.38173843 1 9 O 0.15077842 0.91830605 0.37637315 1 10 O 0.31776616 0.16016829 0.37837151 1 11 O 0.31782487 0.65524755 0.38143129 1 12 O 0.65071247 0.33838677 0.36823572 2 13 Zn 0.65177809 0.83806229 0.36601552 2 14 Zn 0.98423771 0.33830858 0.36819554 2 15 Zn 0.98359058 0.83813608 0.36615603 2 16 Zn 0.31772684 0.31620283 0.36332387 2 17 Zn 0.31774719 0.83533346 0.36811252 2 18 Zn 0.48568835 0.08449283 0.36616067 2 19 Zn 0.50728867 0.59786820 0.36149690 2 20 Zn 0.14983388 0.08432501 0.36612462 2 21 Zn 0.12835528 0.59783094 0.36153417 2 22 Zn 0.81762516 0.08947869 0.36593533 2 23 Zn 0.81759216 0.58836128 0.36790113 2 24 Zn 0.64820672 0.33294924 0.32479984 1 25 O 0.65017100 0.82818686 0.32283694 1 26 O 0.98720186 0.33324840 0.32478519 1 27 O 0.98521541 0.82844974 0.32296312 1 28 O 0.31775265 0.33118525 0.32253849 1 29 O 0.31767622 0.82949266 0.32476791 1 30 O 0.48467862 0.08163287 0.32256946 1 31 O 0.48168754 0.58190979 0.32135988 1 32 O 0.15066092 0.08166422 0.32256449 1 33 O 0.15378311 0.58188495 0.32137592 1 34 O 0.81777956 0.08212259 0.32246170 1 35 O 0.81737041 0.58218538 0.32355996 1 36 O 0.81761703 0.41297749 0.31069314 2 37 Zn 0.81773962 0.91307676 0.30965197 2 38 Zn 0.15019147 0.41270394 0.30880862 2 39 Zn 0.15142093 0.91314329 0.30965925 2 40 Zn 0.48526675 0.41259082 0.30882429 2 41 Zn 0.48396278 0.91312933 0.30965519 2 42 Zn 0.65102320 0.16576263 0.30912562 2 43 Zn 0.65319591 0.66330606 0.30775719 2 44 Zn 0.31767411 0.16213267 0.30856364 2 45 Zn 0.31770034 0.67037896 0.30749896 2 46 Zn 0.98442795 0.16605554 0.30916594 2 47 Zn 0.98213062 0.66343332 0.30812181 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31788491 0.50789457 0.39343293 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 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 -7.5021 D Electric field for dipole correction = 0.000000 0.000000 0.002074 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.0964 -117981.1192 -117981.1953 0.0124 -5.0610 Dipole moment in unit cell = 0.0000 0.0000 -3.4898 D Electric field for dipole correction = 0.000000 0.000000 0.000965 Ry/Bohr/e siesta: 2 -117983.8697 -117981.0470 -117981.1199 0.1567 -4.8134 Dipole moment in unit cell = 0.0000 0.0000 -7.3875 D Electric field for dipole correction = 0.000000 0.000000 0.002042 Ry/Bohr/e siesta: 3 -117981.0920 -117981.1192 -117981.1484 0.0103 -5.0726 Dipole moment in unit cell = 0.0000 0.0000 -7.3348 D Electric field for dipole correction = 0.000000 0.000000 0.002027 Ry/Bohr/e siesta: 4 -117981.0908 -117981.1189 -117981.1941 0.0098 -5.0773 Dipole moment in unit cell = 0.0000 0.0000 -7.3680 D Electric field for dipole correction = 0.000000 0.000000 0.002037 Ry/Bohr/e siesta: 5 -117981.0913 -117981.1179 -117981.1944 0.0096 -5.0739 Dipole moment in unit cell = 0.0000 0.0000 -7.3383 D Electric field for dipole correction = 0.000000 0.000000 0.002028 Ry/Bohr/e siesta: 6 -117981.0904 -117981.1110 -117981.1866 0.0068 -5.0739 Dipole moment in unit cell = 0.0000 0.0000 -7.3376 D Electric field for dipole correction = 0.000000 0.000000 0.002028 Ry/Bohr/e siesta: 7 -117981.0905 -117981.1010 -117981.1771 0.0037 -5.0725 Dipole moment in unit cell = 0.0000 0.0000 -7.3344 D Electric field for dipole correction = 0.000000 0.000000 0.002027 Ry/Bohr/e siesta: 8 -117981.0905 -117981.0991 -117981.1751 0.0030 -5.0730 Dipole moment in unit cell = 0.0000 0.0000 -7.3242 D Electric field for dipole correction = 0.000000 0.000000 0.002024 Ry/Bohr/e siesta: 9 -117981.0904 -117981.0951 -117981.1712 0.0024 -5.0740 Dipole moment in unit cell = 0.0000 0.0000 -7.3289 D Electric field for dipole correction = 0.000000 0.000000 0.002026 Ry/Bohr/e siesta: 10 -117981.0902 -117981.0932 -117981.1694 0.0026 -5.0742 Dipole moment in unit cell = 0.0000 0.0000 -7.3370 D Electric field for dipole correction = 0.000000 0.000000 0.002028 Ry/Bohr/e siesta: 11 -117981.0901 -117981.0922 -117981.1685 0.0023 -5.0737 Dipole moment in unit cell = 0.0000 0.0000 -7.3348 D Electric field for dipole correction = 0.000000 0.000000 0.002027 Ry/Bohr/e siesta: 12 -117981.0901 -117981.0909 -117981.1670 0.0011 -5.0759 Dipole moment in unit cell = 0.0000 0.0000 -7.3362 D Electric field for dipole correction = 0.000000 0.000000 0.002028 Ry/Bohr/e siesta: 13 -117981.0901 -117981.0904 -117981.1665 0.0007 -5.0758 Dipole moment in unit cell = 0.0000 0.0000 -7.3414 D Electric field for dipole correction = 0.000000 0.000000 0.002029 Ry/Bohr/e siesta: 14 -117981.0900 -117981.0901 -117981.1662 0.0006 -5.0754 Dipole moment in unit cell = 0.0000 0.0000 -7.3402 D Electric field for dipole correction = 0.000000 0.000000 0.002029 Ry/Bohr/e siesta: 15 -117981.0901 -117981.0899 -117981.1660 0.0004 -5.0755 Dipole moment in unit cell = 0.0000 0.0000 -7.3416 D Electric field for dipole correction = 0.000000 0.000000 0.002029 Ry/Bohr/e siesta: E_KS(eV) = -117981.0898 siesta: Atomic forces (eV/Ang): 1 -0.094146 -0.050025 0.025519 2 -0.025864 -0.144772 -0.041590 3 -0.022307 0.027849 -0.073169 4 0.137944 -0.154673 -0.011126 5 0.034424 0.014522 -0.065656 6 -0.132018 -0.163259 -0.004152 7 0.021618 0.078208 -0.049797 8 0.004730 0.037838 -0.017800 9 0.088196 -0.038244 0.039434 10 0.020461 -0.154723 -0.037932 11 -0.011877 0.282639 -0.019602 12 -0.007678 -0.304936 -0.037044 13 0.121624 -0.013043 0.028063 14 0.000132 0.005098 0.027190 15 -0.079913 -0.000900 0.036378 16 0.004983 -0.012472 0.020472 17 -0.002413 -0.165977 -0.031793 18 0.000699 0.104846 0.024035 19 -0.032035 -0.046565 -0.011075 20 -0.105456 0.060102 -0.069742 21 0.027765 -0.035960 -0.004859 22 0.105599 0.051359 -0.076117 23 0.010342 0.057594 0.014827 24 -0.000865 -0.020804 0.003703 25 0.006260 0.013013 0.007464 26 0.011836 0.008784 -0.032707 27 -0.009645 0.022041 0.020497 28 -0.006977 0.014982 -0.026978 29 -0.009713 -0.074594 0.020730 30 0.000829 -0.055259 -0.008564 31 -0.028850 0.006392 -0.018180 32 0.136979 -0.003960 0.053410 33 0.040468 0.003975 -0.012705 34 -0.121535 -0.003235 0.070817 35 -0.010430 0.023414 -0.057527 36 0.005417 -0.070267 0.028053 37 0.014428 0.020462 -0.012991 38 -0.001127 0.002243 -0.019888 39 0.025031 -0.052637 0.004269 40 0.001952 -0.021068 0.005186 41 -0.016300 -0.031467 0.011574 42 -0.005769 -0.018971 0.012725 43 -0.014338 0.039519 0.012046 44 0.026960 -0.010597 -0.029279 45 0.005283 -0.016933 -0.119394 46 0.000655 0.052350 0.007068 47 0.010153 0.050480 0.033404 48 -0.031490 -0.025488 -0.052767 49 -0.004022 -0.016356 0.663677 50 -0.002628 -0.052503 0.284999 51 0.019823 0.018122 0.131613 52 0.063747 -0.065411 0.355740 53 -0.015536 0.020367 0.132866 54 -0.060296 -0.075073 0.348318 55 -0.020829 0.076403 0.547385 56 -0.016716 -0.021121 0.215637 57 0.015324 0.074764 0.472833 58 0.007064 -0.033690 0.222033 59 -0.001378 0.044393 0.398016 60 0.004306 0.038080 0.129010 61 -0.013979 0.029215 0.112556 62 0.007215 -0.061151 0.012593 63 0.031283 0.038441 0.080828 64 0.029950 -0.005554 -0.021001 65 -0.008658 0.031248 0.085892 66 -0.030785 0.000310 -0.003041 67 -0.003127 -0.091498 -0.116298 68 -0.003241 0.073449 -0.167124 69 -0.071224 -0.066886 -0.089231 70 -0.021104 0.032754 -0.063381 71 0.077923 -0.068810 -0.095670 72 0.027052 0.053885 -0.075165 73 0.001571 -0.000765 -0.048585 74 -0.002700 0.017901 -0.018748 75 -0.000872 -0.001620 -0.037363 76 -0.004148 0.013516 0.010925 77 0.003753 -0.001494 -0.041200 78 0.011777 0.010451 -0.001893 79 0.000730 0.015309 0.020378 80 0.000965 -0.015969 0.020900 81 0.009741 0.013209 -0.003941 82 0.004942 -0.011516 0.015117 83 -0.007803 0.013785 0.001279 84 -0.004395 -0.015894 0.025614 85 -0.002684 0.034060 0.097838 86 -0.004786 0.038713 0.080411 87 -0.002036 0.035208 0.100658 88 -0.004862 0.041241 0.074326 89 0.002614 0.032428 0.105595 90 0.006658 0.037581 0.082749 91 -0.005714 -0.027252 -0.104678 92 -0.002915 -0.009131 -0.109799 93 0.000547 -0.026526 -0.099158 94 0.002118 -0.008833 -0.106921 95 0.004239 -0.031039 -0.113266 96 0.000270 -0.003435 -0.107123 97 0.000267 0.023546 0.154758 98 0.001260 0.020108 0.161045 99 0.000723 0.023067 0.152757 100 0.001626 0.020873 0.159316 101 -0.000429 0.021882 0.152490 102 -0.001266 0.020394 0.160233 103 0.002057 -0.015285 0.014321 104 0.001952 -0.021202 0.015723 105 -0.002416 -0.014329 0.015080 106 -0.001372 -0.019923 0.014148 107 0.000754 -0.013466 0.015958 108 0.000655 -0.019074 0.017519 109 0.001084 -0.169844 -0.167930 110 0.000843 -0.169634 -0.172554 111 -0.001152 -0.168961 -0.168256 112 -0.001021 -0.169048 -0.171873 113 -0.000999 -0.167920 -0.168656 114 -0.000747 -0.170393 -0.171243 115 -0.001473 0.067753 -0.202251 116 -0.001691 0.071524 -0.203436 117 0.000783 0.067336 -0.201041 118 -0.000088 0.069825 -0.204615 119 0.000386 0.065272 -0.204141 120 -0.000091 0.071195 -0.203558 121 -0.000469 0.067580 -0.342277 122 -0.000404 0.066095 -0.338991 123 -0.000001 0.068488 -0.337175 124 0.000238 0.067111 -0.335847 125 0.000329 0.066925 -0.350199 126 0.000391 0.064786 -0.350342 127 -0.000066 -0.029873 -0.205200 128 -0.000018 -0.030574 -0.207427 129 0.000038 -0.030729 -0.210162 130 -0.000048 -0.031045 -0.209586 131 0.000042 -0.028759 -0.196899 132 -0.000001 -0.028962 -0.195815 133 -0.012697 0.058759 -0.161488 ---------------------------------------- Tot 0.098175 -0.886316 -1.676981 ---------------------------------------- Max 0.663677 Res 0.103661 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.304936 constrained Stress-tensor-Voigt (kbar): -19.36 -18.99 -9.22 0.01 -0.20 -0.00 (Free)E + p*V (eV/cell) -117928.7058 Target enthalpy (eV/cell) -117981.1659 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.753 1.818 -0.021 1.730 1.739 1.735 -0.095 -0.084 -0.101 0.007 0.005 0.004 0.006 0.008 2 6.743 1.848 -0.026 1.663 1.896 1.623 -0.078 -0.137 -0.073 0.006 0.006 0.004 0.006 0.006 3 6.740 1.848 -0.026 1.640 1.897 1.642 -0.074 -0.137 -0.077 0.006 0.006 0.004 0.006 0.007 4 6.750 1.863 -0.032 1.635 1.867 1.669 -0.076 -0.132 -0.074 0.006 0.007 0.006 0.007 0.006 5 6.741 1.848 -0.027 1.639 1.897 1.642 -0.074 -0.137 -0.077 0.006 0.006 0.004 0.006 0.007 6 6.749 1.864 -0.033 1.634 1.866 1.669 -0.076 -0.132 -0.074 0.006 0.007 0.006 0.007 0.006 7 6.753 1.847 -0.027 1.628 1.916 1.653 -0.075 -0.141 -0.075 0.007 0.006 0.004 0.006 0.006 8 6.736 1.847 -0.025 1.634 1.890 1.647 -0.075 -0.134 -0.075 0.007 0.006 0.004 0.006 0.007 9 6.752 1.819 -0.021 1.730 1.739 1.735 -0.095 -0.084 -0.101 0.007 0.005 0.004 0.006 0.008 10 6.744 1.848 -0.026 1.663 1.896 1.623 -0.078 -0.137 -0.073 0.006 0.006 0.004 0.006 0.006 11 6.748 1.860 -0.031 1.660 1.882 1.629 -0.072 -0.134 -0.077 0.006 0.006 0.005 0.007 0.007 12 6.750 1.814 -0.018 1.731 1.733 1.736 -0.101 -0.082 -0.091 0.008 0.007 0.004 0.004 0.006 25 6.796 1.858 -0.040 1.761 1.740 1.749 -0.102 -0.104 -0.098 0.006 0.007 0.006 0.007 0.006 26 6.799 1.859 -0.041 1.752 1.755 1.749 -0.101 -0.108 -0.100 0.006 0.008 0.006 0.008 0.007 27 6.797 1.858 -0.041 1.762 1.740 1.749 -0.102 -0.104 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.799 1.859 -0.041 1.752 1.755 1.749 -0.100 -0.108 -0.100 0.006 0.008 0.006 0.008 0.007 29 6.825 1.858 -0.045 1.782 1.742 1.768 -0.109 -0.102 -0.105 0.007 0.008 0.006 0.008 0.007 30 6.797 1.858 -0.040 1.758 1.738 1.757 -0.100 -0.105 -0.102 0.006 0.007 0.006 0.008 0.006 31 6.801 1.859 -0.041 1.755 1.758 1.745 -0.101 -0.108 -0.098 0.006 0.008 0.005 0.008 0.006 32 6.822 1.859 -0.045 1.774 1.737 1.777 -0.107 -0.100 -0.108 0.007 0.008 0.006 0.007 0.007 33 6.801 1.859 -0.041 1.755 1.758 1.745 -0.101 -0.109 -0.098 0.006 0.008 0.005 0.008 0.006 34 6.823 1.860 -0.045 1.774 1.738 1.776 -0.107 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 35 6.798 1.860 -0.041 1.752 1.749 1.752 -0.100 -0.108 -0.099 0.006 0.008 0.005 0.008 0.006 36 6.790 1.859 -0.040 1.743 1.758 1.740 -0.098 -0.107 -0.097 0.006 0.008 0.006 0.007 0.006 49 6.811 1.855 -0.040 1.759 1.754 1.759 -0.102 -0.105 -0.102 0.007 0.007 0.006 0.007 0.006 50 6.818 1.855 -0.041 1.769 1.751 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.829 1.854 -0.042 1.772 1.758 1.769 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.818 1.855 -0.042 1.769 1.751 1.762 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.829 1.854 -0.043 1.771 1.758 1.769 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.818 1.855 -0.042 1.769 1.752 1.762 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.813 1.856 -0.041 1.758 1.756 1.761 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.825 1.856 -0.043 1.767 1.760 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.814 1.856 -0.041 1.759 1.755 1.762 -0.102 -0.107 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.823 1.856 -0.043 1.765 1.759 1.766 -0.104 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 59 6.819 1.856 -0.042 1.761 1.762 1.762 -0.103 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 60 6.829 1.855 -0.043 1.768 1.760 1.771 -0.106 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.766 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.165 0.364 0.222 1.970 1.979 1.971 1.981 1.961 0.008 0.007 0.009 0.006 0.008 0.233 0.232 0.213 14 11.131 0.303 0.262 1.953 1.972 1.963 1.972 1.951 0.010 0.009 0.011 0.010 0.011 0.232 0.237 0.235 15 11.166 0.365 0.222 1.970 1.979 1.971 1.981 1.962 0.008 0.007 0.009 0.006 0.008 0.233 0.232 0.212 16 11.130 0.303 0.261 1.953 1.972 1.963 1.972 1.951 0.010 0.009 0.011 0.010 0.011 0.232 0.237 0.235 17 11.155 0.310 0.285 1.979 1.970 1.970 1.982 1.967 0.007 0.008 0.008 0.006 0.004 0.223 0.233 0.204 18 11.147 0.344 0.231 1.956 1.981 1.968 1.977 1.969 0.009 0.007 0.010 0.008 0.009 0.205 0.231 0.242 19 11.140 0.314 0.254 1.951 1.974 1.964 1.973 1.959 0.010 0.009 0.011 0.009 0.010 0.236 0.236 0.231 20 11.157 0.302 0.297 1.971 1.977 1.969 1.971 1.977 0.005 0.007 0.009 0.007 0.006 0.211 0.231 0.220 21 11.141 0.314 0.254 1.951 1.974 1.964 1.973 1.959 0.010 0.009 0.011 0.009 0.010 0.236 0.236 0.231 22 11.157 0.302 0.297 1.970 1.977 1.969 1.971 1.977 0.005 0.007 0.009 0.007 0.006 0.211 0.231 0.220 23 11.131 0.319 0.249 1.954 1.974 1.960 1.974 1.954 0.011 0.009 0.011 0.009 0.011 0.231 0.233 0.231 24 11.165 0.329 0.250 1.963 1.974 1.969 1.977 1.952 0.009 0.008 0.010 0.007 0.009 0.234 0.237 0.237 37 11.206 0.398 0.205 1.976 1.980 1.975 1.979 1.973 0.006 0.005 0.007 0.005 0.006 0.232 0.225 0.234 38 11.179 0.363 0.221 1.974 1.979 1.972 1.979 1.974 0.006 0.005 0.008 0.005 0.007 0.232 0.224 0.231 39 11.170 0.340 0.232 1.976 1.979 1.973 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.228 0.228 0.232 40 11.187 0.369 0.219 1.974 1.979 1.972 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.234 0.225 0.231 41 11.170 0.340 0.232 1.976 1.979 1.973 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.229 0.228 0.232 42 11.187 0.368 0.220 1.974 1.979 1.972 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.234 0.225 0.231 43 11.193 0.381 0.212 1.974 1.979 1.973 1.978 1.976 0.006 0.005 0.008 0.006 0.006 0.229 0.224 0.235 44 11.186 0.350 0.232 1.976 1.979 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.230 0.233 45 11.185 0.358 0.226 1.974 1.979 1.974 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.228 0.227 0.236 46 11.170 0.337 0.235 1.976 1.978 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.232 0.227 0.229 47 11.191 0.378 0.214 1.974 1.979 1.973 1.979 1.976 0.006 0.005 0.008 0.006 0.006 0.229 0.224 0.235 48 11.187 0.350 0.232 1.976 1.979 1.973 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.230 0.233 61 11.168 0.329 0.238 1.976 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 62 11.172 0.328 0.239 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.231 0.232 63 11.169 0.328 0.238 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 64 11.163 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.005 0.230 0.228 0.232 65 11.169 0.328 0.238 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 66 11.163 0.320 0.242 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.228 0.232 67 11.170 0.338 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.228 0.228 68 11.177 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.231 69 11.177 0.345 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.229 70 11.173 0.342 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.230 71 11.176 0.345 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.229 72 11.172 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.230 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.063 0.524 0.034 0.208 0.231 0.212 0.115 0.073 0.112 0.139 0.103 0.074 0.101 0.138 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 12. Mean atomic displacement = 0.0136 * Maximum dynamic memory allocated = 365 MB siesta: ============================== Begin CG move = 36 ============================== outcoor: Atomic coordinates (fractional): 0.46513013 0.43121954 0.38146447 1 1 O 0.48499041 0.91724698 0.37630349 1 2 O 0.98666705 0.17158677 0.37630012 1 3 O 0.98120880 0.67421428 0.37932586 1 4 O 0.64876956 0.17147889 0.37631283 1 5 O 0.65416820 0.67449925 0.37938277 1 6 O 0.81770116 0.42210988 0.37828832 1 7 O 0.81759264 0.92295318 0.37457965 1 8 O 0.17048282 0.43120993 0.38142840 1 9 O 0.15057533 0.91715847 0.37634821 1 10 O 0.31771771 0.16099540 0.37868132 1 11 O 0.31774000 0.65279827 0.38120315 1 12 O 0.65158039 0.33837799 0.36843157 2 13 Zn 0.65207663 0.83775198 0.36607138 2 14 Zn 0.98384318 0.33844039 0.36841489 2 15 Zn 0.98329495 0.83770847 0.36619125 2 16 Zn 0.31767863 0.31474597 0.36315469 2 17 Zn 0.31777653 0.83560189 0.36820792 2 18 Zn 0.48548636 0.08386621 0.36629479 2 19 Zn 0.50608960 0.59811929 0.36145157 2 20 Zn 0.14998357 0.08374016 0.36626223 2 21 Zn 0.12958020 0.59799484 0.36149401 2 22 Zn 0.81773946 0.08977641 0.36600388 2 23 Zn 0.81757780 0.58814274 0.36799127 2 24 Zn 0.64825062 0.33317622 0.32479160 1 25 O 0.65028280 0.82824693 0.32271518 1 26 O 0.98710277 0.33352579 0.32480220 1 27 O 0.98514977 0.82857261 0.32286784 1 28 O 0.31769303 0.33020054 0.32226362 1 29 O 0.31765540 0.82909229 0.32471034 1 30 O 0.48457687 0.08178917 0.32251063 1 31 O 0.48296100 0.58185460 0.32139030 1 32 O 0.15084422 0.08182627 0.32250070 1 33 O 0.15271227 0.58178171 0.32144817 1 34 O 0.81769009 0.08220988 0.32226985 1 35 O 0.81743253 0.58191248 0.32370266 1 36 O 0.81769718 0.41298452 0.31067493 2 37 Zn 0.81774701 0.91320888 0.30959616 2 38 Zn 0.15007799 0.41239579 0.30879099 2 39 Zn 0.15157953 0.91311714 0.30963933 2 40 Zn 0.48541421 0.41239039 0.30881548 2 41 Zn 0.48380168 0.91310561 0.30963656 2 42 Zn 0.65088885 0.16626552 0.30910027 2 43 Zn 0.65387704 0.66337613 0.30764225 2 44 Zn 0.31771247 0.16164894 0.30817411 2 45 Zn 0.31775453 0.67025492 0.30753816 2 46 Zn 0.98454774 0.16667410 0.30920939 2 47 Zn 0.98151267 0.66343027 0.30800537 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31791440 0.50705344 0.39286820 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 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 -7.6328 D Electric field for dipole correction = 0.000000 0.000000 0.002110 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.1342 -117981.1760 -117981.2521 0.0801 -5.0815 Dipole moment in unit cell = 0.0000 0.0000 -5.5903 D Electric field for dipole correction = 0.000000 0.000000 0.001545 Ry/Bohr/e siesta: 2 -117983.6633 -117980.8552 -117980.9308 1.1128 -4.5466 Dipole moment in unit cell = 0.0000 0.0000 -7.4896 D Electric field for dipole correction = 0.000000 0.000000 0.002070 Ry/Bohr/e siesta: 3 -117981.1194 -117981.1726 -117981.2434 0.0331 -5.0874 Dipole moment in unit cell = 0.0000 0.0000 -7.4845 D Electric field for dipole correction = 0.000000 0.000000 0.002069 Ry/Bohr/e siesta: 4 -117981.1190 -117981.1719 -117981.2476 0.0325 -5.0870 Dipole moment in unit cell = 0.0000 0.0000 -7.4764 D Electric field for dipole correction = 0.000000 0.000000 0.002066 Ry/Bohr/e siesta: 5 -117981.1154 -117981.1648 -117981.2407 0.0276 -5.0846 Dipole moment in unit cell = 0.0000 0.0000 -7.4532 D Electric field for dipole correction = 0.000000 0.000000 0.002060 Ry/Bohr/e siesta: 6 -117981.1147 -117981.1615 -117981.2373 0.0254 -5.0849 Dipole moment in unit cell = 0.0000 0.0000 -7.2559 D Electric field for dipole correction = 0.000000 0.000000 0.002006 Ry/Bohr/e siesta: 7 -117981.1140 -117981.1436 -117981.2196 0.0142 -5.0942 Dipole moment in unit cell = 0.0000 0.0000 -7.2733 D Electric field for dipole correction = 0.000000 0.000000 0.002010 Ry/Bohr/e siesta: 8 -117981.1139 -117981.1433 -117981.2214 0.0142 -5.0921 Dipole moment in unit cell = 0.0000 0.0000 -7.2857 D Electric field for dipole correction = 0.000000 0.000000 0.002014 Ry/Bohr/e siesta: 9 -117981.1150 -117981.1306 -117981.2082 0.0127 -5.0831 Dipole moment in unit cell = 0.0000 0.0000 -7.3990 D Electric field for dipole correction = 0.000000 0.000000 0.002045 Ry/Bohr/e siesta: 10 -117981.1153 -117981.1211 -117981.1974 0.0060 -5.0694 Dipole moment in unit cell = 0.0000 0.0000 -7.3823 D Electric field for dipole correction = 0.000000 0.000000 0.002040 Ry/Bohr/e siesta: 11 -117981.1149 -117981.1167 -117981.1911 0.0069 -5.0695 Dipole moment in unit cell = 0.0000 0.0000 -7.3888 D Electric field for dipole correction = 0.000000 0.000000 0.002042 Ry/Bohr/e siesta: 12 -117981.1147 -117981.1146 -117981.1896 0.0040 -5.0705 Dipole moment in unit cell = 0.0000 0.0000 -7.4046 D Electric field for dipole correction = 0.000000 0.000000 0.002047 Ry/Bohr/e siesta: 13 -117981.1133 -117981.1110 -117981.1858 0.0044 -5.0776 Dipole moment in unit cell = 0.0000 0.0000 -7.4169 D Electric field for dipole correction = 0.000000 0.000000 0.002050 Ry/Bohr/e siesta: 14 -117981.1133 -117981.1101 -117981.1854 0.0046 -5.0776 Dipole moment in unit cell = 0.0000 0.0000 -7.3969 D Electric field for dipole correction = 0.000000 0.000000 0.002045 Ry/Bohr/e siesta: 15 -117981.1129 -117981.1099 -117981.1852 0.0030 -5.0809 Dipole moment in unit cell = 0.0000 0.0000 -7.3968 D Electric field for dipole correction = 0.000000 0.000000 0.002044 Ry/Bohr/e siesta: 16 -117981.1127 -117981.1102 -117981.1858 0.0025 -5.0817 Dipole moment in unit cell = 0.0000 0.0000 -7.3974 D Electric field for dipole correction = 0.000000 0.000000 0.002045 Ry/Bohr/e siesta: 17 -117981.1126 -117981.1102 -117981.1860 0.0010 -5.0824 Dipole moment in unit cell = 0.0000 0.0000 -7.3997 D Electric field for dipole correction = 0.000000 0.000000 0.002045 Ry/Bohr/e siesta: 18 -117981.1126 -117981.1104 -117981.1863 0.0007 -5.0821 Dipole moment in unit cell = 0.0000 0.0000 -7.3934 D Electric field for dipole correction = 0.000000 0.000000 0.002044 Ry/Bohr/e siesta: 19 -117981.1125 -117981.1107 -117981.1864 0.0006 -5.0826 Dipole moment in unit cell = 0.0000 0.0000 -7.3922 D Electric field for dipole correction = 0.000000 0.000000 0.002043 Ry/Bohr/e siesta: 20 -117981.1125 -117981.1106 -117981.1865 0.0005 -5.0826 Dipole moment in unit cell = 0.0000 0.0000 -7.3913 D Electric field for dipole correction = 0.000000 0.000000 0.002043 Ry/Bohr/e siesta: 21 -117981.1125 -117981.1104 -117981.1864 0.0005 -5.0822 Dipole moment in unit cell = 0.0000 0.0000 -7.3919 D Electric field for dipole correction = 0.000000 0.000000 0.002043 Ry/Bohr/e siesta: 22 -117981.1126 -117981.1105 -117981.1864 0.0005 -5.0821 Dipole moment in unit cell = 0.0000 0.0000 -7.3895 D Electric field for dipole correction = 0.000000 0.000000 0.002042 Ry/Bohr/e siesta: 23 -117981.1126 -117981.1112 -117981.1870 0.0004 -5.0819 Dipole moment in unit cell = 0.0000 0.0000 -7.3902 D Electric field for dipole correction = 0.000000 0.000000 0.002043 Ry/Bohr/e siesta: E_KS(eV) = -117981.1113 siesta: Atomic forces (eV/Ang): 1 0.047476 -0.060011 -0.006345 2 -0.032592 -0.048117 -0.011817 3 -0.011184 -0.087547 -0.054546 4 0.055505 -0.074448 -0.023665 5 0.024403 -0.066747 -0.046605 6 -0.064579 -0.084042 -0.020510 7 -0.001118 -0.002032 -0.027412 8 0.009751 -0.006316 -0.023966 9 -0.019524 -0.047578 0.011682 10 0.021507 -0.042984 -0.014503 11 -0.005019 -0.051412 -0.012367 12 0.004772 0.277278 -0.131562 13 -0.038785 0.048249 0.004577 14 0.023110 -0.086541 -0.004542 15 0.039267 0.048990 0.007420 16 -0.020112 -0.070258 0.009557 17 0.002041 -0.146566 -0.162606 18 -0.007510 0.010309 -0.047945 19 -0.070793 -0.065646 -0.011440 20 0.090041 0.011213 -0.083078 21 0.061585 -0.072800 -0.007890 22 -0.098445 0.018057 -0.087289 23 -0.004007 0.030976 -0.069708 24 0.000624 0.147502 -0.005465 25 0.042148 0.009725 0.044310 26 0.008352 -0.004059 0.020294 27 -0.030462 0.021749 0.055774 28 -0.008190 -0.014755 0.011840 29 0.002590 -0.000764 0.076325 30 0.004462 -0.009198 0.037669 31 -0.029790 -0.018668 0.025124 32 -0.006811 0.014891 -0.062520 33 0.031078 -0.019533 0.034650 34 0.009360 0.011273 -0.073616 35 0.002510 0.047068 0.020492 36 -0.000613 -0.033947 -0.003522 37 -0.004670 0.012315 -0.013107 38 -0.000780 0.002598 0.008153 39 0.051091 0.014526 0.032772 40 -0.027565 0.001648 0.027795 41 -0.056825 0.008935 0.038393 42 0.025878 0.001905 0.035160 43 -0.004348 0.052849 0.039476 44 0.003235 -0.032519 0.038375 45 0.002433 0.018546 -0.070048 46 -0.005060 -0.040131 0.006553 47 -0.009624 0.070747 0.026177 48 -0.006673 -0.024748 -0.014242 49 -0.003527 -0.007715 0.656603 50 -0.002361 -0.059360 0.248228 51 0.017439 0.020395 0.114012 52 0.068792 -0.063791 0.340074 53 -0.014174 0.021227 0.115967 54 -0.065399 -0.071938 0.332751 55 -0.029127 0.082647 0.526650 56 -0.007930 -0.022560 0.176836 57 0.022579 0.081899 0.464930 58 -0.000470 -0.034971 0.188202 59 -0.000243 0.040609 0.282231 60 0.003802 0.032489 0.143495 61 -0.010735 0.029980 0.123372 62 0.006124 -0.068010 -0.001548 63 0.049797 0.029802 0.071748 64 0.023487 -0.010592 -0.018384 65 -0.030330 0.024244 0.079448 66 -0.022936 -0.004535 -0.001326 67 -0.002376 -0.073982 -0.114824 68 -0.003392 0.071015 -0.165232 69 -0.069786 -0.071344 -0.090106 70 -0.022270 0.042507 -0.063683 71 0.075884 -0.069520 -0.096171 72 0.028316 0.062340 -0.074939 73 0.001148 -0.001037 -0.050627 74 -0.002583 0.018676 -0.016462 75 -0.002839 -0.000704 -0.035266 76 -0.003100 0.014215 0.011107 77 0.006149 -0.000829 -0.039802 78 0.010599 0.011178 -0.001201 79 0.000713 0.012864 0.022647 80 0.000987 -0.015782 0.020080 81 0.009590 0.014318 -0.005784 82 0.005327 -0.012766 0.015672 83 -0.007583 0.014346 0.000144 84 -0.004821 -0.016896 0.025937 85 -0.003710 0.034401 0.099032 86 -0.004465 0.038991 0.078725 87 -0.002238 0.034876 0.097166 88 -0.004746 0.041702 0.074581 89 0.003836 0.032664 0.105988 90 0.006219 0.037864 0.081319 91 -0.006962 -0.027374 -0.104612 92 -0.002615 -0.009593 -0.109847 93 0.000741 -0.027639 -0.099369 94 0.002060 -0.008039 -0.106552 95 0.005289 -0.030919 -0.113123 96 0.000028 -0.004133 -0.107226 97 0.000288 0.023621 0.155274 98 0.001255 0.019999 0.161167 99 0.000939 0.023017 0.152741 100 0.001567 0.020849 0.159599 101 -0.000703 0.021821 0.152544 102 -0.001187 0.020358 0.160491 103 0.002006 -0.015173 0.014334 104 0.001938 -0.021351 0.015784 105 -0.002621 -0.014409 0.015431 106 -0.001387 -0.019839 0.014394 107 0.000964 -0.013505 0.016287 108 0.000639 -0.019013 0.017719 109 0.001251 -0.169866 -0.168191 110 0.000824 -0.169599 -0.172697 111 -0.001340 -0.168982 -0.168470 112 -0.000999 -0.169029 -0.172040 113 -0.000973 -0.167932 -0.168646 114 -0.000747 -0.170477 -0.171516 115 -0.001570 0.067704 -0.202221 116 -0.001751 0.071611 -0.203554 117 0.000894 0.067299 -0.201054 118 -0.000018 0.069903 -0.204721 119 0.000374 0.065318 -0.204409 120 -0.000103 0.071203 -0.203600 121 -0.000514 0.067604 -0.342223 122 -0.000395 0.066100 -0.338925 123 -0.000002 0.068524 -0.337169 124 0.000237 0.067102 -0.335806 125 0.000361 0.066965 -0.350157 126 0.000392 0.064787 -0.350293 127 -0.000071 -0.029873 -0.205277 128 -0.000018 -0.030585 -0.207507 129 0.000038 -0.030733 -0.210237 130 -0.000048 -0.031063 -0.209672 131 0.000047 -0.028758 -0.196975 132 -0.000003 -0.028974 -0.195897 133 -0.025248 -0.347360 0.143098 ---------------------------------------- Tot -0.009357 -0.901535 -1.739284 ---------------------------------------- Max 0.656603 Res 0.100207 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.347360 constrained Stress-tensor-Voigt (kbar): -19.47 -19.29 -9.34 0.02 -0.17 -0.00 (Free)E + p*V (eV/cell) -117928.1313 Target enthalpy (eV/cell) -117981.1872 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.756 1.818 -0.021 1.731 1.742 1.738 -0.095 -0.084 -0.102 0.007 0.005 0.004 0.006 0.008 2 6.747 1.847 -0.027 1.663 1.899 1.624 -0.079 -0.137 -0.073 0.007 0.006 0.004 0.006 0.006 3 6.742 1.848 -0.026 1.640 1.898 1.643 -0.074 -0.137 -0.077 0.006 0.006 0.004 0.006 0.007 4 6.748 1.863 -0.032 1.634 1.866 1.668 -0.076 -0.132 -0.074 0.006 0.007 0.006 0.007 0.006 5 6.742 1.848 -0.026 1.640 1.898 1.643 -0.074 -0.137 -0.077 0.006 0.006 0.004 0.006 0.007 6 6.747 1.864 -0.033 1.634 1.864 1.668 -0.076 -0.132 -0.074 0.006 0.007 0.006 0.007 0.006 7 6.756 1.847 -0.028 1.629 1.917 1.655 -0.075 -0.141 -0.075 0.007 0.006 0.004 0.006 0.006 8 6.737 1.847 -0.025 1.633 1.889 1.649 -0.075 -0.134 -0.076 0.007 0.006 0.004 0.006 0.007 9 6.756 1.818 -0.021 1.731 1.742 1.737 -0.095 -0.084 -0.101 0.007 0.005 0.004 0.006 0.008 10 6.747 1.847 -0.026 1.664 1.899 1.624 -0.079 -0.137 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.749 1.862 -0.032 1.661 1.878 1.631 -0.071 -0.133 -0.078 0.006 0.006 0.005 0.007 0.007 12 6.765 1.818 -0.022 1.750 1.737 1.736 -0.108 -0.083 -0.092 0.008 0.008 0.004 0.004 0.006 25 6.795 1.859 -0.040 1.760 1.741 1.748 -0.102 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 26 6.798 1.859 -0.041 1.752 1.755 1.747 -0.100 -0.108 -0.100 0.006 0.008 0.006 0.008 0.007 27 6.796 1.859 -0.041 1.760 1.742 1.748 -0.102 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.798 1.859 -0.041 1.752 1.755 1.748 -0.100 -0.108 -0.100 0.006 0.008 0.006 0.008 0.007 29 6.824 1.858 -0.045 1.780 1.744 1.767 -0.109 -0.102 -0.105 0.007 0.008 0.006 0.008 0.007 30 6.797 1.858 -0.040 1.756 1.739 1.757 -0.099 -0.105 -0.102 0.006 0.007 0.006 0.008 0.006 31 6.799 1.859 -0.041 1.753 1.757 1.744 -0.100 -0.108 -0.098 0.006 0.008 0.005 0.007 0.006 32 6.822 1.859 -0.045 1.774 1.737 1.776 -0.107 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.799 1.859 -0.041 1.754 1.757 1.744 -0.101 -0.108 -0.098 0.006 0.008 0.005 0.007 0.006 34 6.822 1.859 -0.045 1.775 1.738 1.776 -0.107 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 35 6.796 1.860 -0.041 1.749 1.749 1.751 -0.100 -0.108 -0.099 0.006 0.008 0.005 0.007 0.006 36 6.790 1.859 -0.040 1.742 1.755 1.743 -0.098 -0.107 -0.098 0.006 0.008 0.006 0.007 0.006 49 6.811 1.855 -0.040 1.759 1.754 1.759 -0.102 -0.105 -0.102 0.007 0.007 0.006 0.007 0.006 50 6.819 1.855 -0.041 1.769 1.752 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.829 1.854 -0.043 1.771 1.759 1.769 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.818 1.855 -0.042 1.769 1.752 1.762 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.829 1.854 -0.043 1.771 1.759 1.769 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.819 1.855 -0.042 1.769 1.752 1.762 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.813 1.856 -0.041 1.758 1.757 1.761 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.826 1.856 -0.043 1.767 1.760 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.813 1.856 -0.041 1.759 1.756 1.762 -0.102 -0.107 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.824 1.856 -0.043 1.766 1.759 1.766 -0.105 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 59 6.822 1.856 -0.042 1.763 1.762 1.764 -0.104 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 60 6.829 1.855 -0.043 1.768 1.760 1.771 -0.106 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.766 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.162 0.363 0.222 1.970 1.979 1.971 1.981 1.961 0.008 0.007 0.009 0.006 0.008 0.232 0.231 0.212 14 11.134 0.307 0.260 1.954 1.972 1.963 1.972 1.952 0.010 0.009 0.011 0.010 0.011 0.232 0.237 0.235 15 11.162 0.363 0.223 1.970 1.979 1.971 1.981 1.961 0.008 0.007 0.009 0.006 0.008 0.232 0.231 0.212 16 11.133 0.307 0.259 1.954 1.973 1.963 1.973 1.951 0.010 0.009 0.011 0.010 0.011 0.232 0.236 0.234 17 11.151 0.304 0.289 1.978 1.969 1.970 1.982 1.967 0.007 0.008 0.008 0.006 0.004 0.223 0.233 0.204 18 11.147 0.345 0.232 1.956 1.982 1.968 1.977 1.968 0.009 0.006 0.010 0.008 0.009 0.203 0.231 0.242 19 11.143 0.319 0.251 1.951 1.974 1.965 1.974 1.960 0.010 0.009 0.011 0.009 0.010 0.235 0.236 0.231 20 11.153 0.298 0.299 1.971 1.977 1.968 1.971 1.976 0.005 0.007 0.009 0.007 0.006 0.210 0.231 0.219 21 11.144 0.320 0.251 1.951 1.974 1.965 1.974 1.960 0.010 0.009 0.011 0.009 0.010 0.235 0.236 0.231 22 11.152 0.296 0.299 1.971 1.977 1.968 1.971 1.976 0.005 0.007 0.009 0.007 0.006 0.211 0.231 0.220 23 11.132 0.321 0.248 1.954 1.974 1.960 1.974 1.954 0.011 0.009 0.011 0.009 0.011 0.231 0.233 0.230 24 11.164 0.329 0.250 1.964 1.974 1.969 1.977 1.951 0.009 0.008 0.010 0.007 0.009 0.234 0.236 0.236 37 11.205 0.396 0.206 1.976 1.979 1.975 1.979 1.973 0.006 0.005 0.007 0.005 0.006 0.232 0.225 0.234 38 11.177 0.361 0.222 1.973 1.979 1.972 1.979 1.974 0.006 0.005 0.008 0.005 0.007 0.232 0.224 0.230 39 11.170 0.340 0.232 1.976 1.979 1.973 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.229 0.228 0.232 40 11.187 0.369 0.219 1.974 1.979 1.972 1.978 1.974 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.231 41 11.170 0.340 0.232 1.976 1.979 1.973 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.229 0.228 0.232 42 11.188 0.369 0.219 1.974 1.979 1.972 1.978 1.974 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.231 43 11.193 0.381 0.213 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.230 0.224 0.235 44 11.185 0.348 0.233 1.976 1.979 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.230 0.233 45 11.182 0.352 0.229 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.228 0.227 0.236 46 11.173 0.342 0.233 1.976 1.978 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.232 0.227 0.229 47 11.191 0.379 0.214 1.974 1.979 1.973 1.979 1.975 0.006 0.005 0.008 0.005 0.006 0.229 0.224 0.235 48 11.186 0.349 0.232 1.976 1.979 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.230 0.233 61 11.167 0.328 0.238 1.976 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.227 0.233 62 11.172 0.327 0.240 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.231 0.232 63 11.168 0.327 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 64 11.163 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.005 0.230 0.228 0.232 65 11.169 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 66 11.163 0.320 0.242 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.228 0.232 67 11.169 0.337 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.228 0.229 68 11.177 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.231 69 11.177 0.345 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.229 70 11.172 0.342 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 71 11.177 0.345 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.229 72 11.172 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.230 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.048 0.506 0.035 0.204 0.231 0.210 0.114 0.075 0.114 0.140 0.104 0.074 0.102 0.139 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 368 MB siesta: ============================== Begin CG move = 37 ============================== outcoor: Atomic coordinates (fractional): 0.46513577 0.43123118 0.38146789 1 1 O 0.48498830 0.91725780 0.37630383 1 2 O 0.98666505 0.17158215 0.37630114 1 3 O 0.98119695 0.67422583 0.37932425 1 4 O 0.64877092 0.17147675 0.37631387 1 5 O 0.65417963 0.67451049 0.37938102 1 6 O 0.81769863 0.42210478 0.37828659 1 7 O 0.81759244 0.92295031 0.37457948 1 8 O 0.17047895 0.43122084 0.38143155 1 9 O 0.15057739 0.91717013 0.37634846 1 10 O 0.31771820 0.16098700 0.37867817 1 11 O 0.31774086 0.65282315 0.38120546 1 12 O 0.65157158 0.33837808 0.36842958 2 13 Zn 0.65207360 0.83775514 0.36607081 2 14 Zn 0.98384719 0.33843905 0.36841267 2 15 Zn 0.98329795 0.83771281 0.36619089 2 16 Zn 0.31767912 0.31476076 0.36315641 2 17 Zn 0.31777624 0.83559916 0.36820695 2 18 Zn 0.48548841 0.08387258 0.36629343 2 19 Zn 0.50610178 0.59811674 0.36145203 2 20 Zn 0.14998205 0.08374610 0.36626083 2 21 Zn 0.12956776 0.59799317 0.36149442 2 22 Zn 0.81773830 0.08977339 0.36600318 2 23 Zn 0.81757795 0.58814496 0.36799035 2 24 Zn 0.64825018 0.33317391 0.32479168 1 25 O 0.65028166 0.82824632 0.32271642 1 26 O 0.98710377 0.33352297 0.32480202 1 27 O 0.98515044 0.82857136 0.32286881 1 28 O 0.31769363 0.33021054 0.32226642 1 29 O 0.31765561 0.82909636 0.32471092 1 30 O 0.48457790 0.08178758 0.32251122 1 31 O 0.48294806 0.58185516 0.32138999 1 32 O 0.15084236 0.08182462 0.32250135 1 33 O 0.15272314 0.58178276 0.32144744 1 34 O 0.81769100 0.08220899 0.32227180 1 35 O 0.81743190 0.58191525 0.32370122 1 36 O 0.81769637 0.41298444 0.31067511 2 37 Zn 0.81774694 0.91320753 0.30959673 2 38 Zn 0.15007914 0.41239892 0.30879117 2 39 Zn 0.15157792 0.91311741 0.30963953 2 40 Zn 0.48541271 0.41239243 0.30881556 2 41 Zn 0.48380332 0.91310585 0.30963675 2 42 Zn 0.65089021 0.16626041 0.30910053 2 43 Zn 0.65387012 0.66337542 0.30764342 2 44 Zn 0.31771208 0.16165385 0.30817807 2 45 Zn 0.31775398 0.67025618 0.30753776 2 46 Zn 0.98454653 0.16666781 0.30920895 2 47 Zn 0.98151894 0.66343030 0.30800655 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31791410 0.50706199 0.39287394 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 New_DM. Step: 38 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Dipole moment in unit cell = 0.0000 0.0000 -7.3870 D Electric field for dipole correction = 0.000000 0.000000 0.002042 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.1126 -117981.1106 -117981.1865 0.0008 -5.0817 Dipole moment in unit cell = 0.0000 0.0000 -7.4198 D Electric field for dipole correction = 0.000000 0.000000 0.002051 Ry/Bohr/e siesta: 2 -117981.1133 -117981.1122 -117981.1881 0.0099 -5.0812 Dipole moment in unit cell = 0.0000 0.0000 -7.3891 D Electric field for dipole correction = 0.000000 0.000000 0.002042 Ry/Bohr/e siesta: 3 -117981.1127 -117981.1107 -117981.1860 0.0005 -5.0817 Dipole moment in unit cell = 0.0000 0.0000 -7.3895 D Electric field for dipole correction = 0.000000 0.000000 0.002042 Ry/Bohr/e siesta: 4 -117981.1127 -117981.1109 -117981.1868 0.0004 -5.0817 Dipole moment in unit cell = 0.0000 0.0000 -7.3899 D Electric field for dipole correction = 0.000000 0.000000 0.002043 Ry/Bohr/e siesta: E_KS(eV) = -117981.1111 siesta: Atomic forces (eV/Ang): 1 0.045751 -0.060883 -0.005494 2 -0.032399 -0.049513 -0.012529 3 -0.011260 -0.086728 -0.055224 4 0.057303 -0.075989 -0.023241 5 0.024228 -0.066225 -0.047550 6 -0.066191 -0.085583 -0.019906 7 -0.000956 -0.001446 -0.027124 8 0.009694 -0.005412 -0.024142 9 -0.018144 -0.048237 0.012703 10 0.021372 -0.044819 -0.015038 11 -0.004944 -0.047570 -0.011817 12 0.005001 0.270842 -0.129911 13 -0.036547 0.047720 0.005043 14 0.023081 -0.085730 -0.004320 15 0.037731 0.048647 0.007760 16 -0.020111 -0.069725 0.009586 17 0.002049 -0.146228 -0.161399 18 -0.007443 0.012386 -0.047201 19 -0.070919 -0.065507 -0.011864 20 0.087256 0.012757 -0.083261 21 0.061395 -0.072122 -0.006494 22 -0.093113 0.018974 -0.086592 23 -0.004010 0.031074 -0.068779 24 0.000529 0.146328 -0.005749 25 0.041645 0.009678 0.043858 26 0.008231 -0.003738 0.019706 27 -0.030260 0.021737 0.055138 28 -0.008056 -0.014146 0.011615 29 0.002566 -0.001968 0.075515 30 0.004390 -0.009815 0.037143 31 -0.029661 -0.018363 0.025121 32 -0.004623 0.014867 -0.061463 33 0.031074 -0.019388 0.034434 34 0.007351 0.011242 -0.072165 35 0.002260 0.046396 0.019462 36 -0.000613 -0.034266 -0.003026 37 -0.004489 0.012355 -0.013151 38 -0.000795 0.002592 0.008158 39 0.050836 0.013886 0.032737 40 -0.027352 0.001547 0.027726 41 -0.056633 0.008705 0.038447 42 0.025641 0.001841 0.035073 43 -0.004475 0.052867 0.039595 44 0.003061 -0.032483 0.037647 45 0.002425 0.018040 -0.069482 46 -0.005026 -0.039482 0.006506 47 -0.009398 0.070320 0.026509 48 -0.007049 -0.024584 -0.016777 49 -0.003564 -0.007752 0.656596 50 -0.002364 -0.059282 0.248761 51 0.017446 0.020387 0.114010 52 0.068662 -0.063790 0.340359 53 -0.014165 0.021190 0.115989 54 -0.065266 -0.071953 0.333047 55 -0.029072 0.082375 0.526903 56 -0.008133 -0.022454 0.177231 57 0.022509 0.081580 0.465004 58 -0.000288 -0.034843 0.188569 59 -0.000251 0.040670 0.283601 60 0.003819 0.032715 0.143236 61 -0.010752 0.030025 0.123146 62 0.006131 -0.068015 -0.001508 63 0.049718 0.029854 0.071623 64 0.023506 -0.010581 -0.018408 65 -0.030236 0.024287 0.079322 66 -0.022965 -0.004535 -0.001330 67 -0.002381 -0.074027 -0.114874 68 -0.003393 0.071000 -0.165354 69 -0.069806 -0.071285 -0.090120 70 -0.022256 0.042404 -0.063838 71 0.075904 -0.069471 -0.096211 72 0.028303 0.062254 -0.075099 73 0.001159 -0.001027 -0.050544 74 -0.002591 0.018669 -0.016411 75 -0.002820 -0.000703 -0.035228 76 -0.003094 0.014225 0.011170 77 0.006124 -0.000830 -0.039741 78 0.010599 0.011186 -0.001134 79 0.000718 0.012891 0.022695 80 0.000980 -0.015827 0.020169 81 0.009586 0.014329 -0.005731 82 0.005328 -0.012785 0.015757 83 -0.007572 0.014367 0.000191 84 -0.004820 -0.016916 0.026018 85 -0.003700 0.034412 0.098987 86 -0.004473 0.038982 0.078676 87 -0.002236 0.034886 0.097146 88 -0.004745 0.041691 0.074515 89 0.003824 0.032673 0.105953 90 0.006226 0.037850 0.081270 91 -0.006963 -0.027390 -0.104655 92 -0.002609 -0.009570 -0.109900 93 0.000746 -0.027652 -0.099406 94 0.002059 -0.008023 -0.106611 95 0.005289 -0.030939 -0.113163 96 0.000026 -0.004110 -0.107279 97 0.000283 0.023634 0.155317 98 0.001247 0.019983 0.161204 99 0.000932 0.023018 0.152771 100 0.001580 0.020825 0.159640 101 -0.000702 0.021849 0.152582 102 -0.001187 0.020341 0.160539 103 0.002006 -0.015165 0.014382 104 0.001947 -0.021350 0.015818 105 -0.002613 -0.014399 0.015462 106 -0.001385 -0.019855 0.014429 107 0.000975 -0.013486 0.016339 108 0.000640 -0.019007 0.017749 109 0.001254 -0.169848 -0.168183 110 0.000824 -0.169575 -0.172697 111 -0.001339 -0.168964 -0.168469 112 -0.000998 -0.169006 -0.172045 113 -0.000975 -0.167918 -0.168644 114 -0.000748 -0.170455 -0.171520 115 -0.001572 0.067689 -0.202230 116 -0.001752 0.071593 -0.203557 117 0.000892 0.067286 -0.201063 118 -0.000019 0.069883 -0.204723 119 0.000373 0.065304 -0.204413 120 -0.000101 0.071183 -0.203600 121 -0.000507 0.067604 -0.342186 122 -0.000394 0.066106 -0.338891 123 -0.000003 0.068524 -0.337129 124 0.000240 0.067101 -0.335765 125 0.000363 0.066964 -0.350116 126 0.000385 0.064802 -0.350246 127 -0.000071 -0.029877 -0.205304 128 -0.000018 -0.030588 -0.207534 129 0.000038 -0.030738 -0.210264 130 -0.000048 -0.031066 -0.209698 131 0.000047 -0.028763 -0.197002 132 -0.000003 -0.028977 -0.195924 133 -0.024763 -0.342985 0.137787 ---------------------------------------- Tot -0.006624 -0.902343 -1.738006 ---------------------------------------- Max 0.656596 Res 0.100076 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.342985 constrained Stress-tensor-Voigt (kbar): -19.47 -19.29 -9.33 0.02 -0.17 -0.00 (Free)E + p*V (eV/cell) -117928.1378 Target enthalpy (eV/cell) -117981.1870 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.756 1.818 -0.021 1.731 1.742 1.738 -0.095 -0.084 -0.102 0.007 0.005 0.004 0.006 0.008 2 6.747 1.847 -0.027 1.663 1.900 1.624 -0.079 -0.137 -0.073 0.007 0.006 0.004 0.006 0.006 3 6.742 1.848 -0.026 1.640 1.898 1.643 -0.074 -0.137 -0.077 0.006 0.006 0.004 0.006 0.007 4 6.748 1.863 -0.032 1.634 1.866 1.668 -0.076 -0.132 -0.074 0.006 0.007 0.006 0.007 0.006 5 6.742 1.848 -0.026 1.640 1.898 1.643 -0.074 -0.137 -0.077 0.006 0.006 0.004 0.006 0.007 6 6.747 1.864 -0.033 1.634 1.864 1.668 -0.076 -0.132 -0.074 0.006 0.007 0.006 0.007 0.006 7 6.756 1.847 -0.028 1.629 1.918 1.655 -0.075 -0.141 -0.075 0.007 0.006 0.004 0.006 0.006 8 6.737 1.847 -0.025 1.633 1.889 1.649 -0.075 -0.134 -0.076 0.007 0.006 0.004 0.006 0.007 9 6.756 1.818 -0.021 1.731 1.742 1.737 -0.095 -0.084 -0.101 0.007 0.005 0.004 0.006 0.008 10 6.747 1.847 -0.026 1.664 1.899 1.624 -0.079 -0.137 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.748 1.862 -0.032 1.661 1.878 1.631 -0.071 -0.133 -0.078 0.006 0.006 0.005 0.007 0.007 12 6.765 1.818 -0.022 1.750 1.737 1.736 -0.108 -0.083 -0.092 0.008 0.008 0.004 0.004 0.006 25 6.795 1.859 -0.040 1.760 1.741 1.748 -0.102 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 26 6.798 1.859 -0.041 1.752 1.755 1.747 -0.100 -0.108 -0.100 0.006 0.008 0.006 0.008 0.007 27 6.796 1.859 -0.041 1.760 1.742 1.748 -0.102 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.798 1.859 -0.041 1.752 1.755 1.748 -0.100 -0.108 -0.100 0.006 0.008 0.006 0.008 0.007 29 6.824 1.858 -0.045 1.780 1.744 1.767 -0.109 -0.102 -0.105 0.007 0.008 0.006 0.008 0.007 30 6.797 1.858 -0.040 1.756 1.739 1.757 -0.099 -0.105 -0.102 0.006 0.007 0.006 0.008 0.006 31 6.799 1.859 -0.041 1.753 1.757 1.744 -0.100 -0.108 -0.098 0.006 0.008 0.005 0.007 0.006 32 6.822 1.859 -0.045 1.774 1.737 1.776 -0.107 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.799 1.859 -0.041 1.754 1.757 1.744 -0.101 -0.108 -0.098 0.006 0.008 0.005 0.007 0.006 34 6.822 1.859 -0.045 1.775 1.738 1.776 -0.107 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 35 6.796 1.860 -0.041 1.749 1.749 1.751 -0.100 -0.108 -0.099 0.006 0.008 0.005 0.007 0.006 36 6.790 1.859 -0.040 1.742 1.755 1.743 -0.098 -0.107 -0.098 0.006 0.008 0.006 0.007 0.006 49 6.811 1.855 -0.040 1.759 1.754 1.759 -0.102 -0.105 -0.102 0.007 0.007 0.006 0.007 0.006 50 6.819 1.855 -0.041 1.769 1.752 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.829 1.854 -0.043 1.771 1.759 1.769 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.818 1.855 -0.042 1.769 1.752 1.762 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.829 1.854 -0.043 1.771 1.759 1.769 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.819 1.855 -0.042 1.769 1.752 1.762 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.813 1.856 -0.041 1.758 1.757 1.761 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.826 1.856 -0.043 1.767 1.760 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.813 1.856 -0.041 1.759 1.756 1.762 -0.102 -0.107 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.824 1.856 -0.043 1.766 1.759 1.766 -0.105 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 59 6.822 1.856 -0.042 1.763 1.762 1.764 -0.104 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 60 6.829 1.855 -0.043 1.768 1.760 1.771 -0.106 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.766 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.162 0.363 0.222 1.970 1.979 1.971 1.981 1.961 0.008 0.007 0.009 0.006 0.008 0.232 0.231 0.212 14 11.134 0.307 0.260 1.954 1.972 1.963 1.972 1.952 0.010 0.009 0.011 0.010 0.011 0.232 0.237 0.235 15 11.162 0.363 0.223 1.970 1.979 1.971 1.981 1.961 0.008 0.007 0.009 0.006 0.008 0.232 0.231 0.212 16 11.133 0.307 0.259 1.954 1.973 1.963 1.973 1.951 0.010 0.009 0.011 0.010 0.011 0.232 0.236 0.234 17 11.151 0.304 0.289 1.978 1.969 1.970 1.982 1.967 0.007 0.008 0.008 0.006 0.004 0.223 0.233 0.204 18 11.147 0.345 0.232 1.956 1.982 1.968 1.977 1.968 0.009 0.006 0.010 0.008 0.009 0.203 0.231 0.242 19 11.143 0.319 0.251 1.951 1.974 1.965 1.974 1.960 0.010 0.009 0.011 0.009 0.010 0.235 0.236 0.231 20 11.153 0.298 0.299 1.971 1.977 1.968 1.971 1.976 0.005 0.007 0.009 0.007 0.006 0.210 0.231 0.219 21 11.144 0.320 0.251 1.951 1.974 1.965 1.974 1.960 0.010 0.009 0.011 0.009 0.010 0.235 0.236 0.231 22 11.152 0.296 0.299 1.971 1.977 1.968 1.971 1.976 0.005 0.007 0.009 0.007 0.006 0.211 0.231 0.220 23 11.132 0.321 0.248 1.954 1.974 1.960 1.974 1.954 0.011 0.009 0.011 0.009 0.011 0.231 0.233 0.230 24 11.164 0.329 0.250 1.964 1.974 1.969 1.977 1.951 0.009 0.008 0.010 0.007 0.009 0.234 0.236 0.236 37 11.205 0.396 0.206 1.976 1.979 1.975 1.979 1.973 0.006 0.005 0.007 0.005 0.006 0.232 0.226 0.234 38 11.177 0.361 0.222 1.973 1.979 1.972 1.979 1.974 0.006 0.005 0.008 0.005 0.007 0.232 0.224 0.230 39 11.170 0.340 0.232 1.976 1.979 1.973 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.229 0.228 0.232 40 11.187 0.369 0.219 1.974 1.979 1.972 1.978 1.974 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.231 41 11.170 0.340 0.232 1.976 1.979 1.973 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.229 0.228 0.232 42 11.188 0.369 0.219 1.974 1.979 1.972 1.978 1.974 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.231 43 11.193 0.381 0.213 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.230 0.224 0.235 44 11.185 0.348 0.233 1.976 1.979 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.230 0.233 45 11.182 0.352 0.229 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.228 0.227 0.236 46 11.173 0.342 0.233 1.976 1.978 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.232 0.227 0.229 47 11.191 0.379 0.214 1.974 1.979 1.973 1.979 1.975 0.006 0.005 0.008 0.005 0.006 0.229 0.224 0.235 48 11.186 0.349 0.232 1.976 1.979 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.230 0.233 61 11.167 0.328 0.238 1.976 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.227 0.233 62 11.172 0.327 0.240 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.231 0.232 63 11.168 0.327 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 64 11.163 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.005 0.230 0.228 0.232 65 11.169 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 66 11.163 0.320 0.242 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.228 0.232 67 11.169 0.337 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.228 0.229 68 11.177 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.231 69 11.177 0.345 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.229 70 11.172 0.342 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 71 11.177 0.345 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.229 72 11.172 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.230 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.048 0.506 0.035 0.204 0.231 0.210 0.114 0.075 0.114 0.140 0.104 0.074 0.102 0.139 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 13. Mean atomic displacement = 0.0134 * Maximum dynamic memory allocated = 368 MB siesta: ============================== Begin CG move = 38 ============================== outcoor: Atomic coordinates (fractional): 0.46503771 0.42995351 0.38119713 1 1 O 0.48491343 0.91611440 0.37625914 1 2 O 0.98673590 0.17138818 0.37614145 1 3 O 0.98252355 0.67285984 0.37941310 1 4 O 0.64884412 0.17122148 0.37616349 1 5 O 0.65281940 0.67310712 0.37948535 1 6 O 0.81788573 0.42248625 0.37837947 1 7 O 0.81767890 0.92313591 0.37455750 1 8 O 0.17064328 0.43007900 0.38120883 1 9 O 0.15057536 0.91599282 0.37630686 1 10 O 0.31764434 0.16133020 0.37890203 1 11 O 0.31771130 0.65262915 0.38083616 1 12 O 0.65198054 0.33867316 0.36858956 2 13 Zn 0.65247473 0.83697108 0.36610794 2 14 Zn 0.98381556 0.33884948 0.36859495 2 15 Zn 0.98292078 0.83693866 0.36623246 2 16 Zn 0.31765654 0.31270099 0.36278659 2 17 Zn 0.31774472 0.83588658 0.36821163 2 18 Zn 0.48481300 0.08297012 0.36638038 2 19 Zn 0.50580536 0.59839300 0.36129392 2 20 Zn 0.15054714 0.08283431 0.36635842 2 21 Zn 0.12984152 0.59824086 0.36133541 2 22 Zn 0.81779802 0.09020185 0.36595512 2 23 Zn 0.81757063 0.58890052 0.36805208 2 24 Zn 0.64858860 0.33341191 0.32484996 1 25 O 0.65042886 0.82826945 0.32265066 1 26 O 0.98680554 0.33387653 0.32489660 1 27 O 0.98504047 0.82857756 0.32281174 1 28 O 0.31766595 0.32943118 0.32216373 1 29 O 0.31767146 0.82872245 0.32472087 1 30 O 0.48428197 0.08179313 0.32250246 1 31 O 0.48390608 0.58190624 0.32132303 1 32 O 0.15121212 0.08182817 0.32250246 1 33 O 0.15194285 0.58177348 0.32139727 1 34 O 0.81763782 0.08257050 0.32215108 1 35 O 0.81747580 0.58148592 0.32380789 1 36 O 0.81772600 0.41306808 0.31064153 2 37 Zn 0.81774689 0.91332683 0.30956530 2 38 Zn 0.15036213 0.41224677 0.30882573 2 39 Zn 0.15150162 0.91310682 0.30966491 2 40 Zn 0.48511383 0.41229140 0.30886541 2 41 Zn 0.48386517 0.91309902 0.30967397 2 42 Zn 0.65075288 0.16698655 0.30913918 2 43 Zn 0.65442296 0.66322448 0.30760943 2 44 Zn 0.31775967 0.16139125 0.30777221 2 45 Zn 0.31775948 0.66990979 0.30757789 2 46 Zn 0.98457117 0.16759445 0.30928189 2 47 Zn 0.98098618 0.66327238 0.30789112 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31775617 0.50423694 0.39263735 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 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 -7.3409 D Electric field for dipole correction = 0.000000 0.000000 0.002029 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.1372 -117981.1460 -117981.2219 0.0335 -5.0843 Dipole moment in unit cell = 0.0000 0.0000 -9.4701 D Electric field for dipole correction = 0.000000 0.000000 0.002618 Ry/Bohr/e siesta: 2 -117982.8528 -117980.9773 -117981.0569 1.6475 -4.3716 Dipole moment in unit cell = 0.0000 0.0000 -7.4263 D Electric field for dipole correction = 0.000000 0.000000 0.002053 Ry/Bohr/e siesta: 3 -117981.1334 -117981.1442 -117981.1739 0.0320 -5.0767 Dipole moment in unit cell = 0.0000 0.0000 -7.4592 D Electric field for dipole correction = 0.000000 0.000000 0.002062 Ry/Bohr/e siesta: 4 -117981.1336 -117981.1430 -117981.2188 0.0308 -5.0727 Dipole moment in unit cell = 0.0000 0.0000 -7.4073 D Electric field for dipole correction = 0.000000 0.000000 0.002047 Ry/Bohr/e siesta: 5 -117981.1319 -117981.1431 -117981.2177 0.0290 -5.0788 Dipole moment in unit cell = 0.0000 0.0000 -7.2999 D Electric field for dipole correction = 0.000000 0.000000 0.002018 Ry/Bohr/e siesta: 6 -117981.1296 -117981.1407 -117981.2163 0.0212 -5.0904 Dipole moment in unit cell = 0.0000 0.0000 -7.3844 D Electric field for dipole correction = 0.000000 0.000000 0.002041 Ry/Bohr/e siesta: 7 -117981.1297 -117981.1367 -117981.2143 0.0159 -5.0831 Dipole moment in unit cell = 0.0000 0.0000 -7.3701 D Electric field for dipole correction = 0.000000 0.000000 0.002037 Ry/Bohr/e siesta: 8 -117981.1298 -117981.1325 -117981.2081 0.0119 -5.0863 Dipole moment in unit cell = 0.0000 0.0000 -7.3611 D Electric field for dipole correction = 0.000000 0.000000 0.002035 Ry/Bohr/e siesta: 9 -117981.1295 -117981.1298 -117981.2061 0.0067 -5.0877 Dipole moment in unit cell = 0.0000 0.0000 -7.3616 D Electric field for dipole correction = 0.000000 0.000000 0.002035 Ry/Bohr/e siesta: 10 -117981.1294 -117981.1273 -117981.2038 0.0068 -5.0876 Dipole moment in unit cell = 0.0000 0.0000 -7.4270 D Electric field for dipole correction = 0.000000 0.000000 0.002053 Ry/Bohr/e siesta: 11 -117981.1286 -117981.1249 -117981.2015 0.0049 -5.0786 Dipole moment in unit cell = 0.0000 0.0000 -7.4368 D Electric field for dipole correction = 0.000000 0.000000 0.002056 Ry/Bohr/e siesta: 12 -117981.1283 -117981.1246 -117981.2004 0.0034 -5.0777 Dipole moment in unit cell = 0.0000 0.0000 -7.4314 D Electric field for dipole correction = 0.000000 0.000000 0.002054 Ry/Bohr/e siesta: 13 -117981.1283 -117981.1245 -117981.2004 0.0027 -5.0807 Dipole moment in unit cell = 0.0000 0.0000 -7.4113 D Electric field for dipole correction = 0.000000 0.000000 0.002049 Ry/Bohr/e siesta: 14 -117981.1281 -117981.1247 -117981.2002 0.0027 -5.0841 Dipole moment in unit cell = 0.0000 0.0000 -7.3935 D Electric field for dipole correction = 0.000000 0.000000 0.002044 Ry/Bohr/e siesta: 15 -117981.1279 -117981.1252 -117981.2009 0.0018 -5.0863 Dipole moment in unit cell = 0.0000 0.0000 -7.4026 D Electric field for dipole correction = 0.000000 0.000000 0.002046 Ry/Bohr/e siesta: 16 -117981.1279 -117981.1252 -117981.2012 0.0019 -5.0849 Dipole moment in unit cell = 0.0000 0.0000 -7.3940 D Electric field for dipole correction = 0.000000 0.000000 0.002044 Ry/Bohr/e siesta: 17 -117981.1276 -117981.1257 -117981.2016 0.0019 -5.0852 Dipole moment in unit cell = 0.0000 0.0000 -7.3979 D Electric field for dipole correction = 0.000000 0.000000 0.002045 Ry/Bohr/e siesta: 18 -117981.1276 -117981.1259 -117981.2020 0.0011 -5.0843 Dipole moment in unit cell = 0.0000 0.0000 -7.3996 D Electric field for dipole correction = 0.000000 0.000000 0.002045 Ry/Bohr/e siesta: 19 -117981.1277 -117981.1262 -117981.2023 0.0007 -5.0837 Dipole moment in unit cell = 0.0000 0.0000 -7.4000 D Electric field for dipole correction = 0.000000 0.000000 0.002045 Ry/Bohr/e siesta: 20 -117981.1277 -117981.1262 -117981.2023 0.0005 -5.0836 Dipole moment in unit cell = 0.0000 0.0000 -7.4011 D Electric field for dipole correction = 0.000000 0.000000 0.002046 Ry/Bohr/e siesta: E_KS(eV) = -117981.1262 siesta: Atomic forces (eV/Ang): 1 0.125647 -0.070805 -0.048281 2 0.065622 0.027632 0.012114 3 0.055620 -0.060840 -0.042098 4 -0.136492 0.104896 0.030984 5 -0.061702 -0.047563 -0.038124 6 0.133936 0.095741 0.025976 7 -0.013602 0.018152 -0.019228 8 -0.005260 -0.040372 -0.037438 9 -0.164345 -0.102987 -0.047378 10 -0.063424 0.039734 0.013479 11 0.001245 -0.285892 0.060681 12 0.007397 -0.252281 0.019201 13 -0.107397 -0.034089 0.026946 14 -0.000151 -0.015633 0.002644 15 0.080333 -0.056227 0.040670 16 -0.001146 -0.012860 0.012781 17 0.010370 -0.163832 -0.163803 18 -0.000853 -0.134331 -0.081332 19 0.045905 -0.130966 0.000305 20 -0.052815 -0.089806 -0.010126 21 -0.024350 -0.148509 -0.000695 22 0.031528 -0.068165 -0.014997 23 -0.012354 -0.055996 -0.099677 24 0.007607 -0.025143 0.002113 25 -0.003037 0.037527 0.049066 26 0.013762 -0.030112 0.052892 27 0.017484 0.050713 0.059073 28 -0.016451 -0.049027 0.035923 29 0.006052 0.053745 -0.003801 30 0.002264 0.026202 0.009068 31 -0.012381 0.002677 0.033367 32 -0.113814 -0.009854 -0.133273 33 -0.001324 0.008125 0.034932 34 0.089784 -0.009061 -0.156481 35 0.010721 0.034294 0.044034 36 0.002481 0.030092 -0.021666 37 -0.017838 -0.016320 -0.005508 38 0.003895 0.024499 0.026062 39 -0.024517 0.044862 0.035919 40 -0.009640 -0.002596 0.023894 41 0.021761 0.025672 0.038047 42 0.007785 -0.007608 0.025352 43 -0.006503 0.086271 0.046116 44 0.033590 0.000787 0.044369 45 -0.007476 -0.008766 -0.027948 46 -0.006541 -0.011862 -0.007091 47 0.029447 0.101663 0.013645 48 -0.027766 0.009102 0.004886 49 -0.001636 -0.002832 0.650613 50 -0.001329 -0.062634 0.229144 51 0.021307 0.013053 0.127853 52 0.071715 -0.060183 0.340527 53 -0.019852 0.012413 0.133489 54 -0.069197 -0.066597 0.336183 55 -0.039440 0.090118 0.526412 56 0.001279 -0.024659 0.162422 57 0.032524 0.091114 0.473309 58 -0.006896 -0.036501 0.154487 59 -0.000015 0.047869 0.170443 60 0.002028 0.026733 0.154923 61 -0.009680 0.029508 0.133794 62 0.000935 -0.069033 -0.013515 63 0.074151 0.015023 0.063302 64 0.021364 -0.008666 -0.014183 65 -0.055814 0.011072 0.072793 66 -0.015253 -0.004265 -0.000810 67 -0.000978 -0.051779 -0.127034 68 -0.002230 0.068780 -0.158422 69 -0.069285 -0.075446 -0.092931 70 -0.022165 0.051388 -0.063138 71 0.074007 -0.071718 -0.097128 72 0.027051 0.065633 -0.071246 73 0.001192 -0.000789 -0.052259 74 -0.001728 0.018426 -0.015108 75 -0.006084 0.001527 -0.031871 76 -0.002765 0.013511 0.010703 77 0.009300 0.001190 -0.036247 78 0.009441 0.010779 -0.000012 79 0.000454 0.009696 0.027214 80 0.000688 -0.015266 0.018495 81 0.010026 0.015508 -0.006082 82 0.005761 -0.013827 0.015878 83 -0.007734 0.015205 -0.000081 84 -0.004945 -0.017177 0.024701 85 -0.005393 0.034623 0.099549 86 -0.004578 0.039322 0.077213 87 -0.002152 0.034314 0.091742 88 -0.004243 0.042296 0.074984 89 0.005425 0.032851 0.106330 90 0.005835 0.038412 0.081154 91 -0.008440 -0.026961 -0.105409 92 -0.002257 -0.010977 -0.109992 93 0.000704 -0.027968 -0.099953 94 0.001604 -0.007667 -0.106114 95 0.006812 -0.030003 -0.113596 96 0.000131 -0.005677 -0.107116 97 0.000264 0.023739 0.156031 98 0.001148 0.019787 0.161176 99 0.001295 0.022991 0.152877 100 0.001636 0.020737 0.159764 101 -0.001034 0.021819 0.152667 102 -0.001123 0.020202 0.160449 103 0.002042 -0.015169 0.014310 104 0.002014 -0.021389 0.015624 105 -0.002914 -0.014611 0.015782 106 -0.001465 -0.019568 0.014501 107 0.001248 -0.013599 0.016744 108 0.000645 -0.018768 0.017967 109 0.001491 -0.169939 -0.168456 110 0.000883 -0.169383 -0.172681 111 -0.001561 -0.169019 -0.168745 112 -0.000987 -0.168800 -0.172131 113 -0.000998 -0.168036 -0.168562 114 -0.000820 -0.170411 -0.171606 115 -0.001740 0.067653 -0.202220 116 -0.001889 0.071645 -0.203585 117 0.001020 0.067262 -0.201046 118 0.000073 0.069905 -0.204652 119 0.000414 0.065389 -0.204744 120 -0.000056 0.071143 -0.203565 121 -0.000574 0.067592 -0.342193 122 -0.000437 0.066091 -0.338936 123 0.000007 0.068514 -0.337164 124 0.000252 0.067063 -0.335840 125 0.000418 0.066949 -0.350126 126 0.000390 0.064781 -0.350293 127 -0.000080 -0.029870 -0.205239 128 -0.000020 -0.030572 -0.207467 129 0.000039 -0.030739 -0.210197 130 -0.000045 -0.031063 -0.209638 131 0.000054 -0.028753 -0.196936 132 -0.000004 -0.028958 -0.195858 133 0.044580 0.328077 0.028110 ---------------------------------------- Tot -0.023124 -1.006677 -1.654874 ---------------------------------------- Max 0.650613 Res 0.102066 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.328077 constrained Stress-tensor-Voigt (kbar): -19.65 -19.04 -9.53 0.01 -0.39 -0.01 (Free)E + p*V (eV/cell) -117928.0230 Target enthalpy (eV/cell) -117981.2023 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.758 1.817 -0.021 1.733 1.741 1.739 -0.095 -0.084 -0.102 0.007 0.005 0.004 0.006 0.008 2 6.749 1.846 -0.027 1.664 1.901 1.624 -0.079 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 3 6.741 1.847 -0.026 1.641 1.896 1.643 -0.074 -0.137 -0.077 0.006 0.006 0.004 0.006 0.007 4 6.750 1.863 -0.033 1.636 1.866 1.668 -0.077 -0.132 -0.073 0.006 0.007 0.006 0.007 0.006 5 6.741 1.847 -0.026 1.641 1.896 1.643 -0.074 -0.137 -0.077 0.006 0.006 0.004 0.006 0.007 6 6.749 1.864 -0.033 1.635 1.864 1.668 -0.077 -0.132 -0.073 0.006 0.007 0.006 0.007 0.006 7 6.756 1.847 -0.028 1.628 1.918 1.655 -0.076 -0.141 -0.075 0.007 0.006 0.004 0.006 0.006 8 6.736 1.847 -0.025 1.634 1.887 1.649 -0.075 -0.134 -0.076 0.007 0.006 0.004 0.006 0.007 9 6.760 1.817 -0.021 1.734 1.742 1.740 -0.095 -0.084 -0.103 0.007 0.005 0.004 0.006 0.008 10 6.749 1.846 -0.027 1.665 1.900 1.625 -0.079 -0.138 -0.072 0.007 0.006 0.004 0.006 0.006 11 6.751 1.863 -0.033 1.661 1.877 1.634 -0.070 -0.133 -0.079 0.006 0.006 0.005 0.007 0.007 12 6.754 1.817 -0.020 1.732 1.739 1.735 -0.102 -0.083 -0.092 0.008 0.007 0.004 0.004 0.006 25 6.795 1.859 -0.040 1.759 1.742 1.748 -0.102 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 26 6.798 1.859 -0.041 1.752 1.756 1.746 -0.100 -0.108 -0.099 0.006 0.008 0.006 0.008 0.007 27 6.796 1.859 -0.041 1.759 1.742 1.748 -0.102 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.797 1.859 -0.041 1.751 1.755 1.747 -0.100 -0.108 -0.100 0.006 0.008 0.006 0.008 0.007 29 6.827 1.858 -0.045 1.782 1.745 1.769 -0.109 -0.102 -0.105 0.007 0.008 0.006 0.008 0.007 30 6.796 1.859 -0.040 1.755 1.739 1.756 -0.099 -0.105 -0.102 0.006 0.007 0.006 0.008 0.006 31 6.797 1.859 -0.041 1.752 1.756 1.744 -0.100 -0.108 -0.098 0.006 0.008 0.005 0.007 0.006 32 6.823 1.859 -0.045 1.775 1.739 1.776 -0.108 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.797 1.859 -0.041 1.752 1.755 1.744 -0.100 -0.108 -0.098 0.006 0.008 0.005 0.007 0.006 34 6.823 1.859 -0.045 1.775 1.740 1.776 -0.108 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 35 6.795 1.860 -0.041 1.749 1.749 1.751 -0.099 -0.107 -0.099 0.006 0.008 0.005 0.007 0.006 36 6.790 1.859 -0.040 1.742 1.754 1.744 -0.098 -0.107 -0.098 0.006 0.008 0.006 0.007 0.006 49 6.811 1.855 -0.040 1.759 1.754 1.759 -0.102 -0.105 -0.102 0.007 0.007 0.006 0.007 0.006 50 6.819 1.855 -0.042 1.769 1.752 1.763 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.828 1.854 -0.042 1.771 1.759 1.769 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.818 1.855 -0.042 1.768 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.828 1.854 -0.042 1.771 1.759 1.769 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.818 1.855 -0.042 1.768 1.753 1.762 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.813 1.856 -0.041 1.758 1.757 1.761 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.826 1.856 -0.043 1.767 1.760 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.813 1.856 -0.041 1.758 1.756 1.761 -0.102 -0.107 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.824 1.856 -0.043 1.767 1.759 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.825 1.856 -0.043 1.766 1.762 1.766 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.828 1.855 -0.043 1.768 1.760 1.771 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.161 0.364 0.222 1.970 1.979 1.970 1.981 1.961 0.009 0.007 0.009 0.006 0.008 0.232 0.231 0.213 14 11.137 0.310 0.258 1.954 1.973 1.963 1.973 1.952 0.010 0.009 0.011 0.010 0.011 0.232 0.236 0.235 15 11.161 0.362 0.222 1.970 1.979 1.970 1.981 1.961 0.009 0.007 0.009 0.006 0.008 0.232 0.231 0.213 16 11.135 0.310 0.258 1.954 1.973 1.963 1.973 1.952 0.010 0.009 0.011 0.010 0.011 0.231 0.236 0.235 17 11.146 0.297 0.294 1.979 1.968 1.970 1.982 1.967 0.006 0.008 0.008 0.006 0.004 0.222 0.233 0.203 18 11.144 0.341 0.235 1.956 1.982 1.968 1.976 1.967 0.009 0.006 0.010 0.009 0.010 0.204 0.231 0.242 19 11.146 0.323 0.249 1.952 1.974 1.965 1.974 1.960 0.010 0.009 0.011 0.009 0.010 0.235 0.235 0.230 20 11.150 0.293 0.301 1.971 1.977 1.968 1.970 1.976 0.004 0.007 0.009 0.007 0.006 0.210 0.231 0.221 21 11.146 0.323 0.249 1.952 1.974 1.965 1.974 1.961 0.010 0.009 0.011 0.009 0.010 0.235 0.235 0.231 22 11.149 0.292 0.302 1.971 1.977 1.968 1.970 1.976 0.004 0.007 0.009 0.007 0.006 0.209 0.231 0.221 23 11.131 0.321 0.248 1.954 1.974 1.960 1.974 1.954 0.011 0.009 0.011 0.009 0.011 0.231 0.233 0.230 24 11.164 0.330 0.250 1.965 1.974 1.969 1.977 1.950 0.009 0.008 0.010 0.007 0.009 0.234 0.236 0.236 37 11.204 0.393 0.208 1.976 1.979 1.975 1.978 1.972 0.006 0.005 0.007 0.006 0.006 0.232 0.226 0.235 38 11.176 0.360 0.222 1.973 1.979 1.972 1.979 1.974 0.006 0.005 0.008 0.005 0.007 0.232 0.224 0.230 39 11.170 0.340 0.232 1.976 1.979 1.973 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.229 0.228 0.232 40 11.188 0.371 0.218 1.974 1.979 1.972 1.978 1.974 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.231 41 11.171 0.341 0.232 1.976 1.979 1.973 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.229 0.228 0.232 42 11.188 0.370 0.218 1.974 1.979 1.972 1.978 1.974 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.231 43 11.194 0.382 0.212 1.974 1.979 1.973 1.979 1.975 0.006 0.005 0.008 0.005 0.006 0.230 0.223 0.236 44 11.184 0.346 0.234 1.976 1.979 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.230 0.233 45 11.180 0.347 0.232 1.974 1.979 1.973 1.978 1.975 0.005 0.005 0.007 0.006 0.006 0.228 0.228 0.237 46 11.174 0.344 0.232 1.976 1.978 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.232 0.227 0.229 47 11.193 0.381 0.213 1.974 1.979 1.973 1.979 1.975 0.006 0.005 0.008 0.005 0.006 0.230 0.224 0.235 48 11.186 0.348 0.233 1.976 1.979 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.230 0.233 61 11.167 0.329 0.238 1.976 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.227 0.233 62 11.172 0.327 0.240 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.231 0.232 63 11.168 0.326 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 64 11.162 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.005 0.230 0.228 0.232 65 11.168 0.327 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 66 11.163 0.320 0.242 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.228 0.232 67 11.169 0.336 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.228 0.229 68 11.177 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.231 0.231 69 11.178 0.346 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.229 70 11.172 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 71 11.177 0.345 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.229 72 11.172 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.054 0.512 0.035 0.206 0.232 0.209 0.116 0.074 0.112 0.138 0.102 0.073 0.104 0.141 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 371 MB siesta: ============================== Begin CG move = 39 ============================== outcoor: Atomic coordinates (fractional): 0.46504951 0.43010727 0.38122971 1 1 O 0.48492244 0.91625200 0.37626452 1 2 O 0.98672737 0.17141152 0.37616067 1 3 O 0.98236390 0.67302423 0.37940240 1 4 O 0.64883531 0.17125220 0.37618159 1 5 O 0.65298310 0.67327601 0.37947279 1 6 O 0.81786321 0.42244034 0.37836830 1 7 O 0.81766850 0.92311357 0.37456014 1 8 O 0.17062351 0.43021642 0.38123563 1 9 O 0.15057560 0.91613450 0.37631186 1 10 O 0.31765323 0.16128890 0.37887509 1 11 O 0.31771486 0.65265249 0.38088060 1 12 O 0.65193132 0.33863765 0.36857030 2 13 Zn 0.65242646 0.83706543 0.36610347 2 14 Zn 0.98381937 0.33880009 0.36857301 2 15 Zn 0.98296617 0.83703182 0.36622746 2 16 Zn 0.31765926 0.31294887 0.36283110 2 17 Zn 0.31774851 0.83585199 0.36821107 2 18 Zn 0.48489428 0.08307872 0.36636991 2 19 Zn 0.50584103 0.59835976 0.36131294 2 20 Zn 0.15047913 0.08294404 0.36634667 2 21 Zn 0.12980857 0.59821105 0.36135455 2 22 Zn 0.81779084 0.09015029 0.36596091 2 23 Zn 0.81757151 0.58880959 0.36804465 2 24 Zn 0.64854787 0.33338327 0.32484294 1 25 O 0.65041115 0.82826667 0.32265858 1 26 O 0.98684143 0.33383398 0.32488522 1 27 O 0.98505370 0.82857681 0.32281861 1 28 O 0.31766928 0.32952497 0.32217609 1 29 O 0.31766955 0.82876745 0.32471968 1 30 O 0.48431759 0.08179246 0.32250351 1 31 O 0.48379079 0.58190009 0.32133109 1 32 O 0.15116762 0.08182774 0.32250233 1 33 O 0.15203676 0.58177460 0.32140331 1 34 O 0.81764422 0.08252699 0.32216561 1 35 O 0.81747052 0.58153759 0.32379505 1 36 O 0.81772244 0.41305802 0.31064557 2 37 Zn 0.81774689 0.91331247 0.30956908 2 38 Zn 0.15032808 0.41226508 0.30882157 2 39 Zn 0.15151080 0.91310810 0.30966186 2 40 Zn 0.48514979 0.41230356 0.30885941 2 41 Zn 0.48385773 0.91309985 0.30966949 2 42 Zn 0.65076940 0.16689916 0.30913453 2 43 Zn 0.65435643 0.66324265 0.30761352 2 44 Zn 0.31775394 0.16142285 0.30782105 2 45 Zn 0.31775881 0.66995148 0.30757306 2 46 Zn 0.98456820 0.16748293 0.30927312 2 47 Zn 0.98105029 0.66329139 0.30790501 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31777518 0.50457692 0.39266582 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 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 -7.4024 D Electric field for dipole correction = 0.000000 0.000000 0.002046 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.1286 -117981.1235 -117981.1996 0.0438 -5.0831 Dipole moment in unit cell = 0.0000 0.0000 -7.2496 D Electric field for dipole correction = 0.000000 0.000000 0.002004 Ry/Bohr/e siesta: 2 -117981.1482 -117981.1284 -117981.2042 0.0724 -5.0924 Dipole moment in unit cell = 0.0000 0.0000 -7.3883 D Electric field for dipole correction = 0.000000 0.000000 0.002042 Ry/Bohr/e siesta: 3 -117981.1280 -117981.1243 -117981.2101 0.0374 -5.0851 Dipole moment in unit cell = 0.0000 0.0000 -7.3930 D Electric field for dipole correction = 0.000000 0.000000 0.002043 Ry/Bohr/e siesta: 4 -117981.1281 -117981.1244 -117981.2010 0.0362 -5.0845 Dipole moment in unit cell = 0.0000 0.0000 -7.4485 D Electric field for dipole correction = 0.000000 0.000000 0.002059 Ry/Bohr/e siesta: 5 -117981.1290 -117981.1264 -117981.2028 0.0096 -5.0782 Dipole moment in unit cell = 0.0000 0.0000 -7.4233 D Electric field for dipole correction = 0.000000 0.000000 0.002052 Ry/Bohr/e siesta: 6 -117981.1287 -117981.1272 -117981.2024 0.0037 -5.0802 Dipole moment in unit cell = 0.0000 0.0000 -7.4064 D Electric field for dipole correction = 0.000000 0.000000 0.002047 Ry/Bohr/e siesta: 7 -117981.1284 -117981.1276 -117981.2031 0.0020 -5.0820 Dipole moment in unit cell = 0.0000 0.0000 -7.4068 D Electric field for dipole correction = 0.000000 0.000000 0.002047 Ry/Bohr/e siesta: 8 -117981.1283 -117981.1277 -117981.2037 0.0014 -5.0822 Dipole moment in unit cell = 0.0000 0.0000 -7.4097 D Electric field for dipole correction = 0.000000 0.000000 0.002048 Ry/Bohr/e siesta: 9 -117981.1284 -117981.1277 -117981.2036 0.0010 -5.0820 Dipole moment in unit cell = 0.0000 0.0000 -7.3923 D Electric field for dipole correction = 0.000000 0.000000 0.002043 Ry/Bohr/e siesta: 10 -117981.1282 -117981.1280 -117981.2038 0.0011 -5.0843 Dipole moment in unit cell = 0.0000 0.0000 -7.3934 D Electric field for dipole correction = 0.000000 0.000000 0.002044 Ry/Bohr/e siesta: 11 -117981.1282 -117981.1280 -117981.2041 0.0005 -5.0840 Dipole moment in unit cell = 0.0000 0.0000 -7.4007 D Electric field for dipole correction = 0.000000 0.000000 0.002046 Ry/Bohr/e siesta: 12 -117981.1281 -117981.1279 -117981.2040 0.0003 -5.0828 Dipole moment in unit cell = 0.0000 0.0000 -7.4005 D Electric field for dipole correction = 0.000000 0.000000 0.002045 Ry/Bohr/e siesta: E_KS(eV) = -117981.1280 siesta: Atomic forces (eV/Ang): 1 0.113572 -0.070014 -0.044042 2 0.052557 0.020745 0.010315 3 0.046693 -0.062869 -0.041920 4 -0.115334 0.085439 0.023751 5 -0.050726 -0.048831 -0.037910 6 0.111729 0.076386 0.019256 7 -0.012083 0.014723 -0.019796 8 -0.003506 -0.036806 -0.034884 9 -0.145534 -0.096228 -0.041610 10 -0.051574 0.031141 0.011507 11 0.000584 -0.261681 0.048936 12 0.007060 -0.194628 0.000879 13 -0.100029 -0.025297 0.018915 14 0.002104 -0.020570 0.002478 15 0.074113 -0.042748 0.031557 16 0.001388 -0.019600 0.011951 17 0.009740 -0.165998 -0.142371 18 -0.001254 -0.120281 -0.078049 19 0.027864 -0.121266 -0.001988 20 -0.035598 -0.078536 -0.018378 21 -0.015486 -0.138457 -0.001869 22 0.016998 -0.059066 -0.022261 23 -0.011799 -0.048988 -0.096777 24 0.005218 -0.007401 0.001583 25 0.002299 0.034564 0.048560 26 0.013704 -0.027914 0.049106 27 0.012085 0.047888 0.058933 28 -0.015868 -0.045914 0.032925 29 0.005739 0.047143 0.005910 30 0.002464 0.022468 0.012951 31 -0.014865 0.000318 0.031523 32 -0.102954 -0.007007 -0.123826 33 0.002442 0.005225 0.034094 34 0.081915 -0.006953 -0.145891 35 0.009570 0.036019 0.041857 36 0.002149 0.023710 -0.020205 37 -0.017827 -0.012616 -0.004284 38 0.003196 0.021944 0.023338 39 -0.017840 0.042230 0.034579 40 -0.012126 -0.002485 0.023477 41 0.015171 0.024162 0.036303 42 0.009780 -0.007065 0.025404 43 -0.005121 0.077520 0.044908 44 0.031650 -0.000735 0.041724 45 -0.005662 -0.008374 -0.043080 46 -0.007687 -0.015891 -0.005369 47 0.021539 0.099594 0.014037 48 -0.022727 0.006053 0.004120 49 -0.001885 -0.003356 0.651888 50 -0.001493 -0.062152 0.231496 51 0.020833 0.013804 0.126469 52 0.071285 -0.060563 0.340792 53 -0.019187 0.013342 0.131688 54 -0.068642 -0.067170 0.336236 55 -0.038375 0.089357 0.527009 56 0.000645 -0.024357 0.164316 57 0.031412 0.090280 0.472930 58 -0.006583 -0.036294 0.158349 59 0.000046 0.046612 0.183007 60 0.002245 0.027324 0.153588 61 -0.009802 0.029594 0.132316 62 0.001615 -0.069001 -0.012442 63 0.071045 0.016973 0.064082 64 0.021573 -0.008933 -0.014824 65 -0.052562 0.012804 0.073383 66 -0.016202 -0.004316 -0.000967 67 -0.001176 -0.054592 -0.125462 68 -0.002384 0.068929 -0.159551 69 -0.069399 -0.074861 -0.093047 70 -0.022066 0.050193 -0.063380 71 0.074324 -0.071351 -0.097424 72 0.027114 0.065157 -0.071936 73 0.001174 -0.000866 -0.051713 74 -0.001849 0.018502 -0.015138 75 -0.005634 0.001182 -0.032064 76 -0.002792 0.013739 0.010962 77 0.008864 0.000843 -0.036457 78 0.009586 0.010950 0.000045 79 0.000500 0.010110 0.026747 80 0.000720 -0.015390 0.018992 81 0.009980 0.015299 -0.005905 82 0.005779 -0.013667 0.016161 83 -0.007722 0.015064 0.000087 84 -0.005000 -0.017119 0.025183 85 -0.005188 0.034641 0.099386 86 -0.004570 0.039255 0.077281 87 -0.002164 0.034416 0.092258 88 -0.004306 0.042189 0.074836 89 0.005232 0.032863 0.106181 90 0.005884 0.038316 0.081055 91 -0.008277 -0.027028 -0.105369 92 -0.002276 -0.010783 -0.110130 93 0.000713 -0.027955 -0.099964 94 0.001655 -0.007688 -0.106347 95 0.006637 -0.030137 -0.113599 96 0.000096 -0.005464 -0.107284 97 0.000283 0.023725 0.156052 98 0.001162 0.019826 0.161297 99 0.001274 0.022990 0.152969 100 0.001634 0.020753 0.159881 101 -0.000982 0.021812 0.152771 102 -0.001128 0.020223 0.160581 103 0.002038 -0.015185 0.014418 104 0.002011 -0.021402 0.015758 105 -0.002877 -0.014593 0.015862 106 -0.001458 -0.019623 0.014612 107 0.001233 -0.013605 0.016803 108 0.000624 -0.018810 0.018059 109 0.001467 -0.169899 -0.168419 110 0.000876 -0.169388 -0.172680 111 -0.001540 -0.168984 -0.168705 112 -0.000989 -0.168808 -0.172118 113 -0.000994 -0.167992 -0.168566 114 -0.000809 -0.170399 -0.171603 115 -0.001726 0.067655 -0.202211 116 -0.001878 0.071632 -0.203572 117 0.001012 0.067258 -0.201032 118 0.000065 0.069900 -0.204650 119 0.000408 0.065379 -0.204692 120 -0.000059 0.071138 -0.203554 121 -0.000570 0.067593 -0.342071 122 -0.000439 0.066107 -0.338813 123 0.000006 0.068531 -0.337043 124 0.000253 0.067070 -0.335708 125 0.000420 0.066961 -0.350004 126 0.000385 0.064788 -0.350173 127 -0.000079 -0.029888 -0.205367 128 -0.000020 -0.030592 -0.207596 129 0.000038 -0.030756 -0.210326 130 -0.000045 -0.031082 -0.209767 131 0.000054 -0.028770 -0.197065 132 -0.000003 -0.028979 -0.195986 133 0.035788 0.255511 0.040266 ---------------------------------------- Tot -0.027418 -0.998154 -1.668307 ---------------------------------------- Max 0.651888 Res 0.100128 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.261681 constrained Stress-tensor-Voigt (kbar): -19.63 -19.07 -9.50 0.01 -0.37 -0.01 (Free)E + p*V (eV/cell) -117928.0465 Target enthalpy (eV/cell) -117981.2040 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.758 1.817 -0.021 1.733 1.741 1.739 -0.095 -0.084 -0.102 0.007 0.005 0.004 0.006 0.008 2 6.749 1.846 -0.027 1.664 1.901 1.624 -0.079 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 3 6.741 1.847 -0.026 1.641 1.897 1.643 -0.074 -0.137 -0.077 0.006 0.006 0.004 0.006 0.007 4 6.750 1.863 -0.033 1.636 1.866 1.668 -0.077 -0.132 -0.074 0.006 0.007 0.006 0.007 0.006 5 6.741 1.847 -0.026 1.641 1.896 1.643 -0.074 -0.137 -0.077 0.006 0.006 0.004 0.006 0.007 6 6.749 1.864 -0.033 1.635 1.864 1.668 -0.077 -0.132 -0.073 0.006 0.007 0.006 0.007 0.006 7 6.756 1.847 -0.028 1.628 1.918 1.655 -0.076 -0.141 -0.075 0.007 0.006 0.004 0.006 0.006 8 6.736 1.847 -0.025 1.634 1.888 1.649 -0.075 -0.134 -0.076 0.007 0.006 0.004 0.006 0.007 9 6.759 1.818 -0.021 1.734 1.742 1.740 -0.095 -0.084 -0.103 0.007 0.005 0.004 0.006 0.008 10 6.749 1.846 -0.027 1.665 1.900 1.625 -0.079 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.751 1.863 -0.033 1.661 1.877 1.633 -0.070 -0.133 -0.079 0.006 0.006 0.005 0.007 0.007 12 6.755 1.817 -0.020 1.734 1.738 1.735 -0.103 -0.083 -0.092 0.008 0.007 0.004 0.004 0.006 25 6.795 1.859 -0.040 1.759 1.741 1.748 -0.102 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 26 6.798 1.859 -0.041 1.752 1.755 1.746 -0.100 -0.108 -0.100 0.006 0.008 0.006 0.008 0.007 27 6.796 1.859 -0.041 1.760 1.742 1.748 -0.102 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.797 1.859 -0.041 1.752 1.755 1.747 -0.100 -0.108 -0.100 0.006 0.008 0.006 0.008 0.007 29 6.827 1.858 -0.045 1.782 1.745 1.768 -0.109 -0.102 -0.105 0.007 0.008 0.006 0.008 0.007 30 6.796 1.858 -0.040 1.755 1.739 1.756 -0.099 -0.105 -0.102 0.006 0.007 0.006 0.008 0.006 31 6.797 1.859 -0.041 1.752 1.756 1.744 -0.100 -0.108 -0.098 0.006 0.008 0.005 0.007 0.006 32 6.823 1.859 -0.045 1.775 1.739 1.776 -0.107 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.797 1.859 -0.041 1.752 1.756 1.744 -0.100 -0.108 -0.098 0.006 0.008 0.005 0.007 0.006 34 6.823 1.859 -0.045 1.775 1.739 1.776 -0.108 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 35 6.795 1.860 -0.041 1.749 1.749 1.751 -0.099 -0.107 -0.099 0.006 0.008 0.005 0.007 0.006 36 6.790 1.859 -0.040 1.742 1.755 1.744 -0.098 -0.107 -0.098 0.006 0.008 0.006 0.007 0.006 49 6.811 1.855 -0.040 1.759 1.754 1.759 -0.102 -0.105 -0.102 0.007 0.007 0.006 0.007 0.006 50 6.819 1.855 -0.042 1.769 1.752 1.763 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.828 1.854 -0.042 1.771 1.759 1.769 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.818 1.855 -0.042 1.768 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.828 1.854 -0.042 1.771 1.759 1.769 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.818 1.855 -0.042 1.768 1.753 1.762 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.813 1.856 -0.041 1.758 1.757 1.761 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.826 1.856 -0.043 1.767 1.760 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.813 1.856 -0.041 1.758 1.756 1.761 -0.102 -0.107 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.824 1.856 -0.043 1.767 1.759 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.825 1.856 -0.043 1.765 1.762 1.766 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.828 1.855 -0.043 1.768 1.760 1.771 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.161 0.363 0.222 1.970 1.979 1.971 1.981 1.961 0.009 0.007 0.009 0.006 0.008 0.232 0.231 0.213 14 11.136 0.310 0.258 1.954 1.973 1.963 1.973 1.952 0.010 0.009 0.011 0.010 0.011 0.232 0.236 0.235 15 11.161 0.362 0.222 1.970 1.979 1.971 1.981 1.961 0.009 0.007 0.009 0.006 0.008 0.232 0.231 0.213 16 11.135 0.309 0.258 1.954 1.973 1.963 1.973 1.952 0.010 0.009 0.011 0.010 0.011 0.232 0.236 0.235 17 11.147 0.298 0.293 1.979 1.968 1.970 1.982 1.967 0.006 0.008 0.008 0.006 0.004 0.222 0.233 0.203 18 11.144 0.341 0.234 1.956 1.982 1.968 1.976 1.967 0.009 0.006 0.010 0.008 0.009 0.204 0.231 0.242 19 11.146 0.323 0.249 1.952 1.974 1.965 1.974 1.960 0.010 0.009 0.011 0.009 0.010 0.235 0.235 0.231 20 11.151 0.294 0.301 1.971 1.977 1.968 1.970 1.976 0.004 0.007 0.009 0.007 0.006 0.210 0.231 0.221 21 11.146 0.323 0.249 1.952 1.974 1.965 1.974 1.960 0.010 0.009 0.011 0.009 0.010 0.235 0.235 0.231 22 11.150 0.292 0.302 1.971 1.977 1.968 1.970 1.976 0.004 0.007 0.009 0.007 0.006 0.210 0.231 0.221 23 11.132 0.321 0.248 1.954 1.974 1.960 1.974 1.954 0.011 0.009 0.011 0.009 0.011 0.231 0.233 0.230 24 11.164 0.330 0.250 1.965 1.974 1.969 1.977 1.950 0.009 0.008 0.010 0.007 0.009 0.234 0.236 0.236 37 11.204 0.393 0.207 1.976 1.979 1.975 1.979 1.972 0.006 0.005 0.007 0.006 0.006 0.232 0.226 0.235 38 11.177 0.360 0.222 1.973 1.979 1.972 1.979 1.974 0.006 0.005 0.008 0.005 0.007 0.232 0.224 0.230 39 11.170 0.340 0.232 1.976 1.979 1.973 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.229 0.228 0.232 40 11.188 0.370 0.218 1.974 1.979 1.972 1.978 1.974 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.231 41 11.171 0.341 0.232 1.976 1.979 1.973 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.229 0.228 0.232 42 11.188 0.370 0.219 1.974 1.979 1.972 1.978 1.974 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.231 43 11.193 0.382 0.212 1.974 1.979 1.973 1.979 1.975 0.006 0.005 0.008 0.005 0.006 0.230 0.223 0.236 44 11.185 0.346 0.234 1.976 1.979 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.230 0.233 45 11.180 0.347 0.232 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.006 0.006 0.228 0.228 0.237 46 11.174 0.343 0.232 1.976 1.978 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.232 0.227 0.229 47 11.193 0.380 0.213 1.974 1.979 1.973 1.979 1.975 0.006 0.005 0.008 0.005 0.006 0.230 0.224 0.235 48 11.186 0.348 0.233 1.976 1.979 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.230 0.233 61 11.167 0.329 0.238 1.976 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.227 0.233 62 11.172 0.327 0.240 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.231 0.232 63 11.168 0.327 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 64 11.162 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.005 0.230 0.228 0.232 65 11.169 0.327 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 66 11.163 0.320 0.242 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.228 0.232 67 11.169 0.336 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.228 0.229 68 11.177 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.231 0.231 69 11.177 0.346 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.229 70 11.172 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 71 11.177 0.345 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.229 72 11.172 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.053 0.511 0.035 0.205 0.232 0.209 0.116 0.074 0.112 0.139 0.103 0.073 0.104 0.141 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 14. Mean atomic displacement = 0.0118 * Maximum dynamic memory allocated = 373 MB siesta: ============================== Begin CG move = 40 ============================== outcoor: Atomic coordinates (fractional): 0.46554612 0.42882443 0.38097777 1 1 O 0.48512968 0.91546751 0.37624080 1 2 O 0.98701660 0.17098905 0.37599587 1 3 O 0.98279848 0.67235142 0.37949452 1 4 O 0.64863600 0.17084402 0.37602799 1 5 O 0.65250463 0.67253514 0.37957219 1 6 O 0.81794557 0.42279641 0.37841925 1 7 O 0.81771701 0.92309515 0.37450787 1 8 O 0.17001674 0.42892324 0.38102292 1 9 O 0.15031445 0.91536939 0.37629172 1 10 O 0.31759965 0.16041085 0.37909612 1 11 O 0.31772778 0.65165566 0.38059891 1 12 O 0.65174078 0.33875316 0.36871193 2 13 Zn 0.65274399 0.83637582 0.36613441 2 14 Zn 0.98416820 0.33892780 0.36874456 2 15 Zn 0.98268456 0.83635401 0.36627141 2 16 Zn 0.31769100 0.31064918 0.36240343 2 17 Zn 0.31771808 0.83554762 0.36813533 2 18 Zn 0.48451772 0.08185958 0.36643443 2 19 Zn 0.50543504 0.59822881 0.36117328 2 20 Zn 0.15083358 0.08164282 0.36641945 2 21 Zn 0.13010360 0.59814310 0.36121026 2 22 Zn 0.81777715 0.09026460 0.36582578 2 23 Zn 0.81759217 0.58935548 0.36809349 2 24 Zn 0.64881840 0.33371605 0.32493688 1 25 O 0.65059276 0.82816270 0.32265817 1 26 O 0.98667405 0.33431326 0.32501748 1 27 O 0.98488968 0.82838141 0.32280840 1 28 O 0.31767698 0.32913411 0.32210353 1 29 O 0.31769409 0.82857928 0.32474045 1 30 O 0.48401633 0.08179810 0.32252884 1 31 O 0.48400565 0.58190863 0.32115401 1 32 O 0.15146286 0.08185323 0.32253782 1 33 O 0.15185199 0.58173719 0.32121666 1 34 O 0.81765171 0.08296062 0.32211578 1 35 O 0.81751492 0.58131242 0.32385615 1 36 O 0.81765538 0.41306702 0.31061552 2 37 Zn 0.81776294 0.91349940 0.30956875 2 38 Zn 0.15045483 0.41233275 0.30888316 2 39 Zn 0.15139139 0.91308916 0.30970514 2 40 Zn 0.48499745 0.41233158 0.30893445 2 41 Zn 0.48395428 0.91306383 0.30972379 2 42 Zn 0.65063854 0.16779269 0.30920974 2 43 Zn 0.65493876 0.66312394 0.30762992 2 44 Zn 0.31776186 0.16118541 0.30746671 2 45 Zn 0.31772432 0.66961715 0.30759831 2 46 Zn 0.98469547 0.16862611 0.30934319 2 47 Zn 0.98052823 0.66319694 0.30782087 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31783446 0.50352901 0.39252572 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 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 -7.2434 D Electric field for dipole correction = 0.000000 0.000000 0.002002 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.1528 -117981.1373 -117981.2133 0.0321 -5.0830 Dipole moment in unit cell = 0.0000 0.0000 -9.9829 D Electric field for dipole correction = 0.000000 0.000000 0.002759 Ry/Bohr/e siesta: 2 -117982.5143 -117981.0104 -117981.0898 1.1490 -4.3671 Dipole moment in unit cell = 0.0000 0.0000 -7.3418 D Electric field for dipole correction = 0.000000 0.000000 0.002029 Ry/Bohr/e siesta: 3 -117981.1510 -117981.1365 -117981.2076 0.0196 -5.0749 Dipole moment in unit cell = 0.0000 0.0000 -7.3870 D Electric field for dipole correction = 0.000000 0.000000 0.002042 Ry/Bohr/e siesta: 4 -117981.1518 -117981.1360 -117981.2116 0.0188 -5.0705 Dipole moment in unit cell = 0.0000 0.0000 -7.3575 D Electric field for dipole correction = 0.000000 0.000000 0.002034 Ry/Bohr/e siesta: 5 -117981.1507 -117981.1368 -117981.2109 0.0182 -5.0743 Dipole moment in unit cell = 0.0000 0.0000 -7.3310 D Electric field for dipole correction = 0.000000 0.000000 0.002026 Ry/Bohr/e siesta: 6 -117981.1494 -117981.1384 -117981.2134 0.0155 -5.0792 Dipole moment in unit cell = 0.0000 0.0000 -7.4152 D Electric field for dipole correction = 0.000000 0.000000 0.002050 Ry/Bohr/e siesta: 7 -117981.1487 -117981.1411 -117981.2172 0.0132 -5.0783 Dipole moment in unit cell = 0.0000 0.0000 -7.4152 D Electric field for dipole correction = 0.000000 0.000000 0.002050 Ry/Bohr/e siesta: 8 -117981.1487 -117981.1412 -117981.2171 0.0128 -5.0784 Dipole moment in unit cell = 0.0000 0.0000 -7.3981 D Electric field for dipole correction = 0.000000 0.000000 0.002045 Ry/Bohr/e siesta: 9 -117981.1487 -117981.1430 -117981.2188 0.0034 -5.0830 Dipole moment in unit cell = 0.0000 0.0000 -7.3854 D Electric field for dipole correction = 0.000000 0.000000 0.002041 Ry/Bohr/e siesta: 10 -117981.1480 -117981.1439 -117981.2197 0.0025 -5.0842 Dipole moment in unit cell = 0.0000 0.0000 -7.4082 D Electric field for dipole correction = 0.000000 0.000000 0.002048 Ry/Bohr/e siesta: 11 -117981.1482 -117981.1442 -117981.2205 0.0037 -5.0816 Dipole moment in unit cell = 0.0000 0.0000 -7.3971 D Electric field for dipole correction = 0.000000 0.000000 0.002045 Ry/Bohr/e siesta: 12 -117981.1481 -117981.1449 -117981.2206 0.0032 -5.0813 Dipole moment in unit cell = 0.0000 0.0000 -7.3920 D Electric field for dipole correction = 0.000000 0.000000 0.002043 Ry/Bohr/e siesta: 13 -117981.1481 -117981.1452 -117981.2210 0.0017 -5.0813 Dipole moment in unit cell = 0.0000 0.0000 -7.3822 D Electric field for dipole correction = 0.000000 0.000000 0.002040 Ry/Bohr/e siesta: 14 -117981.1482 -117981.1461 -117981.2219 0.0016 -5.0810 Dipole moment in unit cell = 0.0000 0.0000 -7.3796 D Electric field for dipole correction = 0.000000 0.000000 0.002040 Ry/Bohr/e siesta: 15 -117981.1482 -117981.1462 -117981.2220 0.0009 -5.0810 Dipole moment in unit cell = 0.0000 0.0000 -7.3758 D Electric field for dipole correction = 0.000000 0.000000 0.002039 Ry/Bohr/e siesta: 16 -117981.1483 -117981.1469 -117981.2227 0.0008 -5.0802 Dipole moment in unit cell = 0.0000 0.0000 -7.3748 D Electric field for dipole correction = 0.000000 0.000000 0.002038 Ry/Bohr/e siesta: 17 -117981.1482 -117981.1470 -117981.2228 0.0008 -5.0802 Dipole moment in unit cell = 0.0000 0.0000 -7.3746 D Electric field for dipole correction = 0.000000 0.000000 0.002038 Ry/Bohr/e siesta: 18 -117981.1482 -117981.1472 -117981.2231 0.0005 -5.0801 Dipole moment in unit cell = 0.0000 0.0000 -7.3748 D Electric field for dipole correction = 0.000000 0.000000 0.002038 Ry/Bohr/e siesta: E_KS(eV) = -117981.1472 siesta: Atomic forces (eV/Ang): 1 -0.064995 0.047231 -0.026687 2 0.034630 -0.037811 0.033793 3 0.056035 -0.037340 -0.028292 4 -0.097136 0.117364 0.020621 5 -0.073821 -0.023391 -0.026851 6 0.095452 0.111175 0.003771 7 -0.021288 -0.027733 -0.029057 8 -0.010965 -0.040265 -0.039216 9 0.063401 0.036696 -0.020652 10 -0.022913 -0.034743 0.039896 11 0.006424 -0.258241 0.071999 12 0.004402 -0.211440 0.043702 13 -0.052208 -0.058482 0.077463 14 0.000277 0.029112 0.001827 15 0.006061 -0.083311 0.099546 16 -0.002920 0.035727 0.004040 17 0.001244 0.054242 -0.095771 18 0.001580 -0.123203 -0.065972 19 0.092844 -0.155333 0.005148 20 0.039944 -0.079625 0.019149 21 -0.080966 -0.162006 -0.001721 22 -0.035957 -0.082089 0.011795 23 -0.000490 -0.078520 -0.060242 24 -0.000779 -0.130336 -0.012225 25 -0.039604 0.061239 0.048802 26 0.008732 -0.026893 0.055699 27 0.041677 0.075107 0.052145 28 -0.010218 -0.041117 0.039787 29 0.003020 0.055952 -0.102243 30 -0.002927 0.020544 -0.009898 31 0.008790 0.024824 0.015915 32 -0.102797 -0.001657 -0.080240 33 -0.026233 0.031402 0.010612 34 0.068926 0.010503 -0.093038 35 0.017262 0.031572 0.022134 36 0.008060 0.041120 -0.022519 37 -0.001877 -0.012202 0.011256 38 0.004482 0.030429 0.027684 39 -0.059382 0.014036 -0.006265 40 -0.004463 0.002926 0.012002 41 0.067158 0.006976 -0.018410 42 0.005688 -0.003404 0.005215 43 -0.028898 0.104127 0.025372 44 0.044853 0.021830 0.014183 45 -0.007844 -0.015037 0.134809 46 0.002963 0.049613 -0.049199 47 0.040295 0.105747 -0.000892 48 -0.023496 0.015353 0.011091 49 -0.000253 -0.003055 0.652518 50 -0.000391 -0.062688 0.229572 51 0.021995 0.001122 0.145410 52 0.073223 -0.055823 0.352119 53 -0.021632 -0.000122 0.155262 54 -0.071596 -0.061567 0.350306 55 -0.046165 0.097498 0.540837 56 0.009682 -0.025709 0.165938 57 0.039895 0.100475 0.488545 58 -0.012925 -0.036735 0.131217 59 -0.000716 0.052803 0.084182 60 0.000365 0.028813 0.150700 61 -0.010491 0.028274 0.141787 62 -0.003863 -0.065804 -0.020952 63 0.094268 0.003013 0.057476 64 0.019636 -0.005872 -0.006381 65 -0.075057 -0.000531 0.066811 66 -0.008410 -0.003278 0.003150 67 0.000115 -0.029824 -0.134960 68 -0.000985 0.063261 -0.152889 69 -0.065382 -0.075526 -0.097557 70 -0.022014 0.055580 -0.062309 71 0.068865 -0.072369 -0.100008 72 0.025672 0.064732 -0.067472 73 0.001508 -0.000351 -0.052687 74 -0.000959 0.017616 -0.014754 75 -0.008669 0.003481 -0.028514 76 -0.002345 0.012839 0.008457 77 0.011534 0.003059 -0.032355 78 0.008264 0.010321 -0.000889 79 0.000179 0.006310 0.030284 80 0.000349 -0.013922 0.016466 81 0.009937 0.015740 -0.006112 82 0.005972 -0.013913 0.015811 83 -0.007326 0.015397 -0.000535 84 -0.004846 -0.016623 0.023291 85 -0.006782 0.035185 0.099461 86 -0.004360 0.039151 0.076806 87 -0.001936 0.034415 0.087158 88 -0.003773 0.042331 0.076455 89 0.006598 0.033464 0.106587 90 0.005151 0.038452 0.082012 91 -0.009396 -0.025997 -0.105420 92 -0.001789 -0.012704 -0.110072 93 0.000515 -0.027905 -0.100364 94 0.001161 -0.007895 -0.105793 95 0.007957 -0.028667 -0.113289 96 0.000101 -0.007432 -0.106899 97 0.000224 0.023764 0.156750 98 0.001035 0.019753 0.160851 99 0.001575 0.022905 0.153183 100 0.001625 0.020758 0.159701 101 -0.001255 0.021748 0.152850 102 -0.000977 0.020180 0.160185 103 0.002095 -0.015250 0.014193 104 0.002114 -0.021308 0.015520 105 -0.003135 -0.014880 0.015867 106 -0.001537 -0.019244 0.014564 107 0.001409 -0.013839 0.016952 108 0.000614 -0.018456 0.018176 109 0.001695 -0.170048 -0.168720 110 0.000903 -0.169234 -0.172471 111 -0.001715 -0.169084 -0.169047 112 -0.000935 -0.168621 -0.172017 113 -0.001039 -0.168152 -0.168559 114 -0.000895 -0.170345 -0.171562 115 -0.001858 0.067746 -0.202212 116 -0.002000 0.071566 -0.203580 117 0.001084 0.067360 -0.200989 118 0.000124 0.069804 -0.204546 119 0.000467 0.065584 -0.204972 120 0.000002 0.070968 -0.203453 121 -0.000616 0.067554 -0.342065 122 -0.000450 0.066152 -0.338889 123 0.000019 0.068506 -0.337044 124 0.000263 0.067082 -0.335803 125 0.000445 0.066938 -0.349987 126 0.000383 0.064839 -0.350232 127 -0.000087 -0.029894 -0.205322 128 -0.000019 -0.030574 -0.207560 129 0.000040 -0.030765 -0.210279 130 -0.000043 -0.031072 -0.209735 131 0.000060 -0.028771 -0.197018 132 -0.000007 -0.028955 -0.195950 133 0.005923 0.069263 -0.106205 ---------------------------------------- Tot -0.021568 -0.726334 -1.540950 ---------------------------------------- Max 0.652518 Res 0.100220 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.258241 constrained Stress-tensor-Voigt (kbar): -19.48 -18.96 -9.58 0.00 -0.34 0.01 (Free)E + p*V (eV/cell) -117928.2684 Target enthalpy (eV/cell) -117981.2231 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.754 1.816 -0.020 1.732 1.741 1.734 -0.095 -0.084 -0.100 0.007 0.004 0.004 0.006 0.008 2 6.751 1.846 -0.027 1.664 1.902 1.625 -0.079 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 3 6.740 1.847 -0.026 1.641 1.895 1.643 -0.074 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 4 6.750 1.864 -0.033 1.636 1.866 1.668 -0.077 -0.132 -0.073 0.006 0.007 0.006 0.007 0.006 5 6.740 1.847 -0.026 1.641 1.895 1.642 -0.074 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 6 6.749 1.865 -0.033 1.635 1.864 1.668 -0.077 -0.132 -0.073 0.006 0.007 0.006 0.007 0.006 7 6.754 1.846 -0.027 1.626 1.918 1.656 -0.076 -0.141 -0.075 0.007 0.006 0.004 0.006 0.006 8 6.736 1.847 -0.025 1.634 1.887 1.650 -0.075 -0.134 -0.076 0.007 0.006 0.004 0.006 0.007 9 6.754 1.816 -0.020 1.732 1.742 1.734 -0.095 -0.084 -0.100 0.007 0.004 0.004 0.006 0.008 10 6.751 1.846 -0.027 1.664 1.902 1.626 -0.079 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.750 1.864 -0.033 1.661 1.874 1.633 -0.070 -0.133 -0.079 0.006 0.006 0.005 0.007 0.007 12 6.757 1.818 -0.021 1.734 1.739 1.736 -0.103 -0.083 -0.093 0.008 0.007 0.004 0.004 0.006 25 6.796 1.859 -0.040 1.759 1.742 1.748 -0.101 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 26 6.798 1.859 -0.041 1.751 1.756 1.746 -0.100 -0.108 -0.100 0.006 0.008 0.006 0.008 0.007 27 6.797 1.859 -0.041 1.759 1.743 1.749 -0.101 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.797 1.859 -0.041 1.751 1.755 1.746 -0.100 -0.108 -0.099 0.006 0.008 0.006 0.008 0.007 29 6.829 1.858 -0.046 1.785 1.745 1.770 -0.110 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.796 1.858 -0.040 1.755 1.739 1.756 -0.099 -0.105 -0.102 0.006 0.007 0.006 0.008 0.006 31 6.795 1.859 -0.040 1.751 1.754 1.744 -0.100 -0.108 -0.098 0.006 0.008 0.005 0.007 0.006 32 6.824 1.860 -0.045 1.775 1.741 1.776 -0.107 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.795 1.859 -0.040 1.751 1.754 1.744 -0.100 -0.107 -0.098 0.006 0.008 0.005 0.007 0.006 34 6.824 1.860 -0.045 1.775 1.741 1.776 -0.108 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 35 6.794 1.860 -0.041 1.748 1.747 1.751 -0.099 -0.107 -0.099 0.006 0.008 0.005 0.007 0.006 36 6.791 1.859 -0.040 1.742 1.755 1.745 -0.098 -0.107 -0.098 0.006 0.008 0.006 0.007 0.006 49 6.811 1.855 -0.041 1.759 1.754 1.760 -0.102 -0.105 -0.102 0.007 0.007 0.006 0.007 0.006 50 6.819 1.855 -0.042 1.769 1.752 1.763 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.828 1.854 -0.042 1.771 1.759 1.768 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.818 1.855 -0.041 1.768 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.828 1.854 -0.042 1.771 1.759 1.768 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.818 1.855 -0.041 1.768 1.753 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.813 1.856 -0.041 1.758 1.757 1.760 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.826 1.856 -0.043 1.767 1.761 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.812 1.856 -0.041 1.758 1.756 1.761 -0.102 -0.107 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.825 1.856 -0.043 1.767 1.759 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.827 1.856 -0.043 1.768 1.761 1.768 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.828 1.855 -0.043 1.768 1.761 1.770 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.161 0.364 0.221 1.970 1.979 1.970 1.981 1.961 0.009 0.007 0.009 0.006 0.009 0.232 0.230 0.213 14 11.138 0.311 0.258 1.954 1.973 1.964 1.973 1.953 0.010 0.009 0.011 0.009 0.011 0.232 0.237 0.235 15 11.159 0.362 0.222 1.970 1.979 1.970 1.981 1.961 0.009 0.007 0.009 0.006 0.009 0.232 0.230 0.213 16 11.136 0.310 0.258 1.954 1.973 1.963 1.973 1.952 0.010 0.009 0.011 0.010 0.011 0.231 0.236 0.235 17 11.146 0.297 0.294 1.979 1.968 1.969 1.982 1.967 0.006 0.008 0.008 0.006 0.004 0.223 0.232 0.203 18 11.144 0.341 0.235 1.957 1.982 1.968 1.976 1.967 0.009 0.006 0.010 0.008 0.009 0.203 0.231 0.242 19 11.146 0.323 0.249 1.952 1.974 1.965 1.974 1.960 0.010 0.009 0.011 0.009 0.010 0.235 0.235 0.230 20 11.151 0.293 0.301 1.971 1.977 1.968 1.970 1.976 0.004 0.007 0.009 0.007 0.006 0.210 0.231 0.221 21 11.146 0.322 0.250 1.952 1.974 1.965 1.974 1.960 0.010 0.009 0.011 0.009 0.010 0.235 0.236 0.230 22 11.150 0.292 0.302 1.971 1.977 1.968 1.970 1.976 0.004 0.007 0.009 0.007 0.006 0.209 0.231 0.221 23 11.131 0.321 0.248 1.954 1.974 1.959 1.974 1.954 0.011 0.009 0.011 0.009 0.011 0.231 0.233 0.231 24 11.164 0.329 0.250 1.965 1.974 1.969 1.976 1.949 0.009 0.008 0.010 0.007 0.009 0.234 0.236 0.236 37 11.203 0.391 0.209 1.976 1.979 1.975 1.978 1.972 0.006 0.005 0.007 0.006 0.006 0.232 0.226 0.235 38 11.177 0.362 0.221 1.973 1.979 1.972 1.979 1.974 0.006 0.005 0.008 0.005 0.007 0.232 0.224 0.230 39 11.170 0.339 0.233 1.976 1.979 1.973 1.979 1.974 0.005 0.005 0.007 0.005 0.006 0.229 0.228 0.232 40 11.189 0.373 0.217 1.974 1.979 1.972 1.978 1.974 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.230 41 11.171 0.340 0.233 1.976 1.979 1.973 1.979 1.974 0.005 0.005 0.007 0.005 0.006 0.229 0.228 0.232 42 11.189 0.372 0.217 1.974 1.979 1.973 1.978 1.974 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.231 43 11.195 0.384 0.212 1.974 1.979 1.973 1.979 1.975 0.006 0.005 0.008 0.005 0.006 0.230 0.223 0.236 44 11.184 0.345 0.235 1.976 1.979 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.230 0.233 45 11.179 0.344 0.234 1.975 1.979 1.972 1.978 1.976 0.005 0.005 0.007 0.006 0.006 0.228 0.228 0.237 46 11.173 0.341 0.233 1.976 1.978 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.232 0.227 0.229 47 11.195 0.383 0.212 1.974 1.978 1.973 1.979 1.975 0.006 0.005 0.008 0.005 0.006 0.230 0.223 0.235 48 11.185 0.346 0.234 1.976 1.979 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.230 0.233 61 11.167 0.329 0.237 1.976 1.979 1.973 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.227 0.233 62 11.173 0.327 0.240 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.231 0.232 63 11.168 0.326 0.240 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.232 64 11.162 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.228 0.232 65 11.168 0.327 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.232 66 11.163 0.320 0.242 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.228 0.232 67 11.169 0.336 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.229 68 11.178 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.231 0.231 69 11.178 0.346 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.229 70 11.172 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 71 11.178 0.346 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.229 72 11.172 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.060 0.520 0.034 0.207 0.232 0.210 0.115 0.073 0.113 0.138 0.102 0.073 0.104 0.140 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 376 MB siesta: ============================== Begin CG move = 41 ============================== outcoor: Atomic coordinates (fractional): 0.46634070 0.42677187 0.38057466 1 1 O 0.48546128 0.91421233 0.37620285 1 2 O 0.98747937 0.17031310 0.37573219 1 3 O 0.98349381 0.67127494 0.37964191 1 4 O 0.64831710 0.17019092 0.37578223 1 5 O 0.65173908 0.67134975 0.37973122 1 6 O 0.81807733 0.42336612 0.37850078 1 7 O 0.81779463 0.92306568 0.37442424 1 8 O 0.16904590 0.42685415 0.38068258 1 9 O 0.14989662 0.91414520 0.37625949 1 10 O 0.31751393 0.15900597 0.37944976 1 11 O 0.31774844 0.65006074 0.38014820 1 12 O 0.65143591 0.33893799 0.36893854 2 13 Zn 0.65325203 0.83527244 0.36618390 2 14 Zn 0.98472633 0.33913215 0.36901904 2 15 Zn 0.98223398 0.83526952 0.36634174 2 16 Zn 0.31774180 0.30696967 0.36171917 2 17 Zn 0.31766940 0.83506062 0.36801415 2 18 Zn 0.48391521 0.07990894 0.36653765 2 19 Zn 0.50478546 0.59801930 0.36094982 2 20 Zn 0.15140071 0.07956087 0.36653589 2 21 Zn 0.13057565 0.59803439 0.36097939 2 22 Zn 0.81775526 0.09044751 0.36560958 2 23 Zn 0.81762523 0.59022890 0.36817164 2 24 Zn 0.64925124 0.33424849 0.32508718 1 25 O 0.65088334 0.82799633 0.32265751 1 26 O 0.98640625 0.33508011 0.32522909 1 27 O 0.98462726 0.82806878 0.32279207 1 28 O 0.31768930 0.32850874 0.32198742 1 29 O 0.31773334 0.82827821 0.32477369 1 30 O 0.48353431 0.08180711 0.32256936 1 31 O 0.48434942 0.58192230 0.32087068 1 32 O 0.15193523 0.08189401 0.32259462 1 33 O 0.15155637 0.58167734 0.32091802 1 34 O 0.81766368 0.08365443 0.32203606 1 35 O 0.81758597 0.58095216 0.32395389 1 36 O 0.81754808 0.41308143 0.31056744 2 37 Zn 0.81778862 0.91379850 0.30956822 2 38 Zn 0.15065763 0.41244100 0.30898170 2 39 Zn 0.15120032 0.91305887 0.30977439 2 40 Zn 0.48475371 0.41237641 0.30905450 2 41 Zn 0.48410877 0.91300620 0.30981066 2 42 Zn 0.65042917 0.16922234 0.30933009 2 43 Zn 0.65587049 0.66293402 0.30765615 2 44 Zn 0.31777453 0.16080551 0.30689977 2 45 Zn 0.31766914 0.66908223 0.30763871 2 46 Zn 0.98489910 0.17045520 0.30945532 2 47 Zn 0.97969294 0.66304581 0.30768624 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31792931 0.50185235 0.39230154 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 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 -7.0482 D Electric field for dipole correction = 0.000000 0.000000 0.001948 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.1477 -117981.1248 -117981.2007 0.0482 -5.0832 Dipole moment in unit cell = 0.0000 0.0000 -14.0580 D Electric field for dipole correction = 0.000000 0.000000 0.003886 Ry/Bohr/e siesta: 2 -117985.4044 -117980.6678 -117980.7523 1.4897 -3.5006 Dipole moment in unit cell = 0.0000 0.0000 -7.2772 D Electric field for dipole correction = 0.000000 0.000000 0.002011 Ry/Bohr/e siesta: 3 -117981.1399 -117981.1209 -117981.1766 0.0264 -5.0656 Dipole moment in unit cell = 0.0000 0.0000 -7.3516 D Electric field for dipole correction = 0.000000 0.000000 0.002032 Ry/Bohr/e siesta: 4 -117981.1410 -117981.1194 -117981.1954 0.0259 -5.0587 Dipole moment in unit cell = 0.0000 0.0000 -7.3252 D Electric field for dipole correction = 0.000000 0.000000 0.002025 Ry/Bohr/e siesta: 5 -117981.1397 -117981.1198 -117981.1932 0.0252 -5.0624 Dipole moment in unit cell = 0.0000 0.0000 -7.2558 D Electric field for dipole correction = 0.000000 0.000000 0.002006 Ry/Bohr/e siesta: 6 -117981.1368 -117981.1207 -117981.1947 0.0220 -5.0731 Dipole moment in unit cell = 0.0000 0.0000 -7.3976 D Electric field for dipole correction = 0.000000 0.000000 0.002045 Ry/Bohr/e siesta: 7 -117981.1358 -117981.1191 -117981.1950 0.0167 -5.0683 Dipole moment in unit cell = 0.0000 0.0000 -7.4111 D Electric field for dipole correction = 0.000000 0.000000 0.002048 Ry/Bohr/e siesta: 8 -117981.1350 -117981.1191 -117981.1937 0.0191 -5.0718 Dipole moment in unit cell = 0.0000 0.0000 -7.4169 D Electric field for dipole correction = 0.000000 0.000000 0.002050 Ry/Bohr/e siesta: 9 -117981.1352 -117981.1189 -117981.1944 0.0121 -5.0727 Dipole moment in unit cell = 0.0000 0.0000 -7.3676 D Electric field for dipole correction = 0.000000 0.000000 0.002036 Ry/Bohr/e siesta: 10 -117981.1343 -117981.1204 -117981.1953 0.0054 -5.0808 Dipole moment in unit cell = 0.0000 0.0000 -7.3765 D Electric field for dipole correction = 0.000000 0.000000 0.002039 Ry/Bohr/e siesta: 11 -117981.1335 -117981.1215 -117981.1976 0.0042 -5.0797 Dipole moment in unit cell = 0.0000 0.0000 -7.3845 D Electric field for dipole correction = 0.000000 0.000000 0.002041 Ry/Bohr/e siesta: 12 -117981.1335 -117981.1218 -117981.1978 0.0037 -5.0780 Dipole moment in unit cell = 0.0000 0.0000 -7.3641 D Electric field for dipole correction = 0.000000 0.000000 0.002035 Ry/Bohr/e siesta: 13 -117981.1331 -117981.1236 -117981.1993 0.0029 -5.0776 Dipole moment in unit cell = 0.0000 0.0000 -7.3587 D Electric field for dipole correction = 0.000000 0.000000 0.002034 Ry/Bohr/e siesta: 14 -117981.1331 -117981.1242 -117981.2001 0.0020 -5.0772 Dipole moment in unit cell = 0.0000 0.0000 -7.3406 D Electric field for dipole correction = 0.000000 0.000000 0.002029 Ry/Bohr/e siesta: 15 -117981.1331 -117981.1259 -117981.2017 0.0012 -5.0772 Dipole moment in unit cell = 0.0000 0.0000 -7.3402 D Electric field for dipole correction = 0.000000 0.000000 0.002029 Ry/Bohr/e siesta: 16 -117981.1331 -117981.1264 -117981.2022 0.0013 -5.0768 Dipole moment in unit cell = 0.0000 0.0000 -7.3347 D Electric field for dipole correction = 0.000000 0.000000 0.002027 Ry/Bohr/e siesta: 17 -117981.1331 -117981.1277 -117981.2035 0.0023 -5.0763 Dipole moment in unit cell = 0.0000 0.0000 -7.3338 D Electric field for dipole correction = 0.000000 0.000000 0.002027 Ry/Bohr/e siesta: 18 -117981.1332 -117981.1279 -117981.2037 0.0020 -5.0761 Dipole moment in unit cell = 0.0000 0.0000 -7.3315 D Electric field for dipole correction = 0.000000 0.000000 0.002026 Ry/Bohr/e siesta: 19 -117981.1332 -117981.1287 -117981.2045 0.0014 -5.0756 Dipole moment in unit cell = 0.0000 0.0000 -7.3339 D Electric field for dipole correction = 0.000000 0.000000 0.002027 Ry/Bohr/e siesta: 20 -117981.1333 -117981.1293 -117981.2051 0.0010 -5.0753 Dipole moment in unit cell = 0.0000 0.0000 -7.3346 D Electric field for dipole correction = 0.000000 0.000000 0.002027 Ry/Bohr/e siesta: 21 -117981.1332 -117981.1301 -117981.2059 0.0006 -5.0752 Dipole moment in unit cell = 0.0000 0.0000 -7.3348 D Electric field for dipole correction = 0.000000 0.000000 0.002027 Ry/Bohr/e siesta: 22 -117981.1332 -117981.1302 -117981.2061 0.0006 -5.0752 Dipole moment in unit cell = 0.0000 0.0000 -7.3362 D Electric field for dipole correction = 0.000000 0.000000 0.002028 Ry/Bohr/e siesta: 23 -117981.1332 -117981.1305 -117981.2064 0.0004 -5.0752 Dipole moment in unit cell = 0.0000 0.0000 -7.3370 D Electric field for dipole correction = 0.000000 0.000000 0.002028 Ry/Bohr/e siesta: E_KS(eV) = -117981.1307 siesta: Atomic forces (eV/Ang): 1 -0.339253 0.176674 0.014998 2 0.006773 -0.127179 0.073179 3 0.066980 0.010802 -0.007647 4 -0.061502 0.164466 0.011066 5 -0.106686 0.026519 -0.007697 6 0.063402 0.164276 -0.024862 7 -0.034088 -0.097000 -0.045065 8 -0.022234 -0.044957 -0.043099 9 0.395490 0.199766 0.012593 10 0.022037 -0.140072 0.087049 11 0.017416 -0.250908 0.106629 12 -0.001104 -0.239008 0.140395 13 0.043851 -0.123514 0.157461 14 -0.011184 0.063632 0.001927 15 -0.105560 -0.143044 0.173457 16 0.007275 0.068184 -0.002591 17 -0.009747 0.380318 0.167019 18 0.009708 -0.135948 -0.040458 19 0.207638 -0.001904 0.021122 20 0.164113 -0.085928 0.051820 21 -0.188886 0.061287 0.007289 22 -0.126170 -0.115014 0.034780 23 0.011973 -0.130066 0.011347 24 -0.011929 -0.264084 -0.016856 25 -0.115487 0.102140 0.048592 26 0.000599 -0.025390 0.066120 27 0.097698 0.109801 0.036135 28 -0.000779 -0.032813 0.049063 29 -0.001870 0.083100 -0.292999 30 -0.011551 0.015560 -0.047717 31 0.043759 0.064467 -0.010531 32 -0.105108 0.011003 -0.022414 33 -0.069296 0.073287 -0.027038 34 0.050673 0.040649 -0.022677 35 0.029438 0.026785 -0.007216 36 0.019024 0.070983 -0.025220 37 0.026859 -0.009374 0.018226 38 0.006325 0.050320 0.033219 39 -0.125216 -0.033772 -0.060970 40 0.008439 0.006614 -0.009640 41 0.150891 -0.023424 -0.081651 42 -0.001504 0.003747 -0.027500 43 -0.031857 0.042839 -0.015488 44 0.075825 0.071762 -0.036945 45 -0.016748 -0.035776 0.510457 46 0.013667 0.146933 -0.114463 47 0.047266 -0.120031 -0.026300 48 -0.054764 0.046278 0.045381 49 0.002311 -0.001732 0.654351 50 0.001211 -0.063494 0.226302 51 0.024447 -0.017948 0.176164 52 0.076302 -0.048964 0.369727 53 -0.026294 -0.020577 0.192765 54 -0.076112 -0.053181 0.372444 55 -0.058831 0.110338 0.562603 56 0.023945 -0.028017 0.169312 57 0.053361 0.116702 0.513357 58 -0.022520 -0.037654 0.086864 59 -0.001686 0.063734 -0.107064 60 -0.002590 0.030486 0.146881 61 -0.011518 0.027024 0.158127 62 -0.012842 -0.061022 -0.035625 63 0.133355 -0.019707 0.044927 64 0.016696 -0.000927 0.006847 65 -0.113092 -0.022131 0.054598 66 0.003849 -0.001617 0.009438 67 0.002149 0.009375 -0.150425 68 0.001190 0.054582 -0.142572 69 -0.059126 -0.077032 -0.105413 70 -0.021934 0.064371 -0.060596 71 0.060398 -0.074405 -0.104741 72 0.023470 0.064224 -0.060415 73 0.002053 0.000197 -0.054081 74 0.000383 0.016321 -0.014197 75 -0.013301 0.006830 -0.022950 76 -0.001763 0.011646 0.004715 77 0.015694 0.006190 -0.025956 78 0.006338 0.009585 -0.002106 79 -0.000315 0.000620 0.035747 80 -0.000193 -0.011808 0.012708 81 0.009804 0.016507 -0.006694 82 0.006545 -0.014279 0.015475 83 -0.006766 0.016064 -0.001777 84 -0.004852 -0.015784 0.020542 85 -0.009331 0.036145 0.099726 86 -0.004059 0.038932 0.075954 87 -0.001597 0.034450 0.079082 88 -0.002933 0.042529 0.078866 89 0.008807 0.034503 0.107324 90 0.004033 0.038617 0.083422 91 -0.011275 -0.024412 -0.105504 92 -0.000941 -0.015750 -0.110091 93 0.000219 -0.027893 -0.100973 94 0.000381 -0.008190 -0.105058 95 0.010140 -0.026384 -0.112814 96 0.000037 -0.010546 -0.106432 97 0.000146 0.023763 0.157896 98 0.000868 0.019631 0.160233 99 0.002118 0.022742 0.153509 100 0.001629 0.020815 0.159523 101 -0.001743 0.021554 0.153038 102 -0.000820 0.020158 0.159668 103 0.002169 -0.015326 0.013886 104 0.002248 -0.021089 0.015217 105 -0.003527 -0.015337 0.015958 106 -0.001595 -0.018641 0.014604 107 0.001724 -0.014169 0.017298 108 0.000508 -0.017872 0.018447 109 0.002053 -0.170286 -0.169191 110 0.000940 -0.169020 -0.172131 111 -0.002011 -0.169240 -0.169571 112 -0.000848 -0.168363 -0.171840 113 -0.001115 -0.168408 -0.168516 114 -0.001025 -0.170297 -0.171496 115 -0.002074 0.067879 -0.202183 116 -0.002203 0.071466 -0.203625 117 0.001208 0.067502 -0.200894 118 0.000231 0.069659 -0.204414 119 0.000563 0.065920 -0.205398 120 0.000105 0.070698 -0.203320 121 -0.000721 0.067505 -0.341972 122 -0.000480 0.066246 -0.338921 123 0.000035 0.068484 -0.336973 124 0.000290 0.067098 -0.335859 125 0.000550 0.066893 -0.349856 126 0.000359 0.064910 -0.350228 127 -0.000101 -0.029917 -0.205301 128 -0.000018 -0.030561 -0.207547 129 0.000042 -0.030793 -0.210255 130 -0.000038 -0.031075 -0.209733 131 0.000073 -0.028786 -0.196996 132 -0.000013 -0.028936 -0.195937 133 -0.037400 -0.207747 -0.325029 ---------------------------------------- Tot 0.019967 -0.293435 -1.122850 ---------------------------------------- Max 0.654351 Res 0.117691 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.510457 constrained Stress-tensor-Voigt (kbar): -19.23 -18.81 -9.70 0.00 -0.31 0.03 (Free)E + p*V (eV/cell) -117928.5548 Target enthalpy (eV/cell) -117981.2065 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.748 1.813 -0.018 1.730 1.741 1.727 -0.094 -0.083 -0.097 0.007 0.004 0.004 0.006 0.007 2 6.754 1.846 -0.027 1.664 1.905 1.627 -0.078 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 3 6.737 1.847 -0.026 1.642 1.892 1.641 -0.074 -0.136 -0.077 0.006 0.006 0.003 0.006 0.007 4 6.751 1.865 -0.033 1.636 1.865 1.669 -0.077 -0.132 -0.073 0.006 0.007 0.006 0.007 0.006 5 6.737 1.847 -0.026 1.642 1.893 1.641 -0.074 -0.136 -0.077 0.006 0.006 0.003 0.006 0.006 6 6.749 1.865 -0.033 1.636 1.863 1.669 -0.077 -0.132 -0.073 0.006 0.007 0.006 0.007 0.006 7 6.751 1.846 -0.027 1.623 1.917 1.657 -0.076 -0.141 -0.075 0.007 0.006 0.004 0.006 0.006 8 6.735 1.847 -0.025 1.634 1.885 1.651 -0.076 -0.134 -0.076 0.007 0.006 0.004 0.006 0.007 9 6.747 1.813 -0.018 1.730 1.742 1.726 -0.094 -0.083 -0.097 0.007 0.004 0.004 0.006 0.007 10 6.755 1.846 -0.027 1.664 1.906 1.627 -0.078 -0.139 -0.073 0.007 0.006 0.004 0.006 0.007 11 6.748 1.866 -0.033 1.662 1.869 1.633 -0.070 -0.132 -0.079 0.006 0.006 0.006 0.007 0.007 12 6.759 1.820 -0.022 1.735 1.740 1.736 -0.104 -0.084 -0.093 0.008 0.007 0.004 0.004 0.006 25 6.796 1.859 -0.041 1.758 1.744 1.748 -0.101 -0.106 -0.098 0.006 0.007 0.006 0.007 0.006 26 6.797 1.859 -0.041 1.750 1.757 1.746 -0.100 -0.108 -0.100 0.006 0.008 0.005 0.008 0.007 27 6.797 1.859 -0.041 1.759 1.744 1.749 -0.101 -0.106 -0.099 0.007 0.007 0.006 0.007 0.006 28 6.796 1.859 -0.040 1.750 1.756 1.746 -0.100 -0.108 -0.099 0.006 0.008 0.006 0.008 0.007 29 6.833 1.859 -0.047 1.789 1.744 1.772 -0.112 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.797 1.858 -0.040 1.756 1.740 1.757 -0.100 -0.105 -0.102 0.006 0.007 0.006 0.008 0.006 31 6.792 1.859 -0.040 1.749 1.752 1.744 -0.099 -0.107 -0.098 0.006 0.008 0.005 0.007 0.006 32 6.826 1.860 -0.046 1.775 1.743 1.776 -0.108 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.791 1.859 -0.040 1.748 1.752 1.744 -0.099 -0.107 -0.098 0.006 0.008 0.005 0.007 0.006 34 6.826 1.860 -0.046 1.775 1.743 1.776 -0.107 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 35 6.793 1.860 -0.040 1.747 1.746 1.752 -0.099 -0.107 -0.099 0.006 0.008 0.005 0.007 0.006 36 6.792 1.859 -0.040 1.743 1.754 1.746 -0.098 -0.107 -0.098 0.006 0.008 0.006 0.007 0.006 49 6.811 1.855 -0.041 1.759 1.753 1.760 -0.102 -0.105 -0.102 0.007 0.007 0.006 0.007 0.006 50 6.819 1.855 -0.042 1.769 1.752 1.763 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.827 1.854 -0.042 1.771 1.759 1.768 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.817 1.855 -0.041 1.767 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.827 1.854 -0.042 1.771 1.759 1.767 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.817 1.855 -0.041 1.767 1.753 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.812 1.856 -0.041 1.757 1.757 1.760 -0.101 -0.108 -0.101 0.007 0.008 0.006 0.008 0.007 56 6.826 1.856 -0.043 1.767 1.761 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.811 1.856 -0.041 1.757 1.756 1.760 -0.101 -0.107 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.826 1.856 -0.043 1.768 1.760 1.768 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.832 1.857 -0.045 1.772 1.760 1.772 -0.107 -0.106 -0.107 0.007 0.008 0.006 0.008 0.007 60 6.828 1.855 -0.043 1.767 1.762 1.770 -0.106 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.818 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.159 0.363 0.220 1.969 1.980 1.970 1.981 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.229 0.214 14 11.140 0.313 0.257 1.954 1.972 1.964 1.973 1.953 0.010 0.009 0.011 0.009 0.010 0.232 0.237 0.235 15 11.157 0.361 0.221 1.969 1.980 1.970 1.981 1.960 0.009 0.007 0.009 0.006 0.009 0.231 0.229 0.214 16 11.138 0.311 0.258 1.954 1.973 1.964 1.973 1.953 0.010 0.009 0.011 0.009 0.010 0.231 0.237 0.235 17 11.145 0.297 0.296 1.979 1.967 1.968 1.981 1.968 0.006 0.008 0.009 0.006 0.004 0.223 0.231 0.202 18 11.144 0.340 0.235 1.957 1.982 1.968 1.976 1.967 0.008 0.006 0.010 0.008 0.009 0.202 0.232 0.242 19 11.147 0.323 0.250 1.952 1.974 1.966 1.975 1.960 0.010 0.009 0.011 0.009 0.010 0.235 0.236 0.230 20 11.151 0.292 0.302 1.971 1.977 1.968 1.970 1.976 0.004 0.007 0.009 0.007 0.006 0.209 0.230 0.222 21 11.146 0.322 0.250 1.951 1.973 1.965 1.975 1.960 0.010 0.009 0.011 0.009 0.010 0.235 0.236 0.230 22 11.150 0.291 0.302 1.971 1.977 1.968 1.970 1.976 0.004 0.007 0.009 0.007 0.006 0.209 0.230 0.221 23 11.130 0.320 0.248 1.954 1.974 1.959 1.973 1.954 0.011 0.009 0.011 0.010 0.011 0.231 0.234 0.231 24 11.163 0.328 0.251 1.966 1.974 1.969 1.976 1.948 0.009 0.008 0.010 0.007 0.009 0.234 0.237 0.236 37 11.201 0.387 0.211 1.977 1.979 1.975 1.978 1.972 0.006 0.005 0.007 0.006 0.006 0.233 0.226 0.235 38 11.177 0.363 0.220 1.973 1.979 1.972 1.979 1.974 0.006 0.006 0.008 0.005 0.007 0.232 0.223 0.230 39 11.170 0.336 0.235 1.976 1.979 1.974 1.979 1.974 0.005 0.005 0.007 0.005 0.006 0.229 0.228 0.231 40 11.190 0.376 0.215 1.973 1.979 1.973 1.979 1.974 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.230 41 11.170 0.338 0.234 1.976 1.979 1.974 1.979 1.974 0.005 0.005 0.007 0.005 0.006 0.229 0.228 0.231 42 11.190 0.375 0.216 1.973 1.979 1.973 1.979 1.974 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.230 43 11.197 0.387 0.210 1.974 1.978 1.974 1.979 1.975 0.006 0.005 0.008 0.005 0.006 0.230 0.223 0.236 44 11.183 0.343 0.236 1.976 1.979 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.230 0.233 45 11.178 0.338 0.238 1.975 1.978 1.971 1.977 1.976 0.005 0.005 0.007 0.006 0.006 0.228 0.229 0.238 46 11.170 0.338 0.234 1.976 1.978 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.232 0.227 0.229 47 11.198 0.388 0.210 1.974 1.978 1.974 1.979 1.975 0.006 0.005 0.008 0.005 0.006 0.230 0.223 0.236 48 11.183 0.343 0.236 1.976 1.979 1.972 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.231 0.233 61 11.166 0.329 0.237 1.976 1.979 1.973 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.227 0.232 62 11.173 0.326 0.241 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.232 0.232 63 11.168 0.325 0.240 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.232 64 11.162 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.227 0.232 65 11.168 0.326 0.240 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.232 66 11.162 0.320 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.227 0.232 67 11.168 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.229 68 11.178 0.344 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.231 0.231 69 11.179 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.230 70 11.172 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 71 11.178 0.346 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.229 72 11.172 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.071 0.533 0.033 0.208 0.232 0.211 0.114 0.071 0.115 0.137 0.100 0.072 0.104 0.140 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 379 MB siesta: ============================== Begin CG move = 42 ============================== outcoor: Atomic coordinates (fractional): 0.46575186 0.42829298 0.38087340 1 1 O 0.48521554 0.91514252 0.37623097 1 2 O 0.98713642 0.17081404 0.37592760 1 3 O 0.98297851 0.67207270 0.37953268 1 4 O 0.64855343 0.17067492 0.37596436 1 5 O 0.65230641 0.67222822 0.37961336 1 6 O 0.81797968 0.42294392 0.37844036 1 7 O 0.81773711 0.92308752 0.37448622 1 8 O 0.16976537 0.42838751 0.38093480 1 9 O 0.15020627 0.91505242 0.37628338 1 10 O 0.31757746 0.16004710 0.37918768 1 11 O 0.31773313 0.65124271 0.38048221 1 12 O 0.65166185 0.33880102 0.36877061 2 13 Zn 0.65287553 0.83609013 0.36614722 2 14 Zn 0.98431271 0.33898071 0.36881563 2 15 Zn 0.98256789 0.83607321 0.36628962 2 16 Zn 0.31770415 0.30969648 0.36222626 2 17 Zn 0.31770548 0.83542152 0.36810396 2 18 Zn 0.48436172 0.08135452 0.36646115 2 19 Zn 0.50526685 0.59817456 0.36111542 2 20 Zn 0.15098042 0.08110376 0.36644960 2 21 Zn 0.13022582 0.59811496 0.36115048 2 22 Zn 0.81777148 0.09031196 0.36576980 2 23 Zn 0.81760073 0.58958163 0.36811372 2 24 Zn 0.64893047 0.33385391 0.32497580 1 25 O 0.65066800 0.82811962 0.32265800 1 26 O 0.98660471 0.33451181 0.32507227 1 27 O 0.98482174 0.82830047 0.32280417 1 28 O 0.31768017 0.32897219 0.32207346 1 29 O 0.31770425 0.82850133 0.32474906 1 30 O 0.48389153 0.08180043 0.32253933 1 31 O 0.48409466 0.58191217 0.32108065 1 32 O 0.15158516 0.08186379 0.32255253 1 33 O 0.15177545 0.58172170 0.32113934 1 34 O 0.81765481 0.08314026 0.32209514 1 35 O 0.81753332 0.58121914 0.32388146 1 36 O 0.81762760 0.41307075 0.31060307 2 37 Zn 0.81776959 0.91357684 0.30956861 2 38 Zn 0.15050734 0.41236078 0.30890867 2 39 Zn 0.15134192 0.91308132 0.30972307 2 40 Zn 0.48493434 0.41234319 0.30896553 2 41 Zn 0.48399428 0.91304891 0.30974628 2 42 Zn 0.65058433 0.16816286 0.30924090 2 43 Zn 0.65518000 0.66307477 0.30763671 2 44 Zn 0.31776514 0.16108705 0.30731992 2 45 Zn 0.31771004 0.66947865 0.30760877 2 46 Zn 0.98474820 0.16909970 0.30937223 2 47 Zn 0.98031196 0.66315781 0.30778601 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31785902 0.50309489 0.39246767 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 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 -7.4927 D Electric field for dipole correction = 0.000000 0.000000 0.002071 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.1600 -117981.1496 -117981.2255 0.0640 -5.0737 Dipole moment in unit cell = 0.0000 0.0000 -5.2270 D Electric field for dipole correction = 0.000000 0.000000 0.001445 Ry/Bohr/e siesta: 2 -117982.8710 -117981.0411 -117981.1154 1.2048 -4.9370 Dipole moment in unit cell = 0.0000 0.0000 -7.3417 D Electric field for dipole correction = 0.000000 0.000000 0.002029 Ry/Bohr/e siesta: 3 -117981.1524 -117981.1507 -117981.2263 0.0565 -5.0902 Dipole moment in unit cell = 0.0000 0.0000 -7.3541 D Electric field for dipole correction = 0.000000 0.000000 0.002033 Ry/Bohr/e siesta: 4 -117981.1521 -117981.1506 -117981.2295 0.0566 -5.0890 Dipole moment in unit cell = 0.0000 0.0000 -7.3753 D Electric field for dipole correction = 0.000000 0.000000 0.002039 Ry/Bohr/e siesta: 5 -117981.1537 -117981.1488 -117981.2272 0.0465 -5.0818 Dipole moment in unit cell = 0.0000 0.0000 -7.4384 D Electric field for dipole correction = 0.000000 0.000000 0.002056 Ry/Bohr/e siesta: 6 -117981.1533 -117981.1473 -117981.2256 0.0405 -5.0736 Dipole moment in unit cell = 0.0000 0.0000 -7.3468 D Electric field for dipole correction = 0.000000 0.000000 0.002031 Ry/Bohr/e siesta: 7 -117981.1551 -117981.1447 -117981.2191 0.0317 -5.0756 Dipole moment in unit cell = 0.0000 0.0000 -7.2480 D Electric field for dipole correction = 0.000000 0.000000 0.002003 Ry/Bohr/e siesta: 8 -117981.1547 -117981.1444 -117981.2201 0.0148 -5.0825 Dipole moment in unit cell = 0.0000 0.0000 -7.3503 D Electric field for dipole correction = 0.000000 0.000000 0.002032 Ry/Bohr/e siesta: 9 -117981.1544 -117981.1431 -117981.2204 0.0136 -5.0718 Dipole moment in unit cell = 0.0000 0.0000 -7.3366 D Electric field for dipole correction = 0.000000 0.000000 0.002028 Ry/Bohr/e siesta: 10 -117981.1533 -117981.1433 -117981.2177 0.0072 -5.0737 Dipole moment in unit cell = 0.0000 0.0000 -7.3312 D Electric field for dipole correction = 0.000000 0.000000 0.002026 Ry/Bohr/e siesta: 11 -117981.1519 -117981.1438 -117981.2192 0.0109 -5.0760 Dipole moment in unit cell = 0.0000 0.0000 -7.3259 D Electric field for dipole correction = 0.000000 0.000000 0.002025 Ry/Bohr/e siesta: 12 -117981.1516 -117981.1443 -117981.2200 0.0053 -5.0778 Dipole moment in unit cell = 0.0000 0.0000 -7.3290 D Electric field for dipole correction = 0.000000 0.000000 0.002026 Ry/Bohr/e siesta: 13 -117981.1512 -117981.1448 -117981.2204 0.0046 -5.0788 Dipole moment in unit cell = 0.0000 0.0000 -7.3382 D Electric field for dipole correction = 0.000000 0.000000 0.002028 Ry/Bohr/e siesta: 14 -117981.1510 -117981.1451 -117981.2208 0.0059 -5.0784 Dipole moment in unit cell = 0.0000 0.0000 -7.3487 D Electric field for dipole correction = 0.000000 0.000000 0.002031 Ry/Bohr/e siesta: 15 -117981.1507 -117981.1457 -117981.2213 0.0038 -5.0784 Dipole moment in unit cell = 0.0000 0.0000 -7.3577 D Electric field for dipole correction = 0.000000 0.000000 0.002034 Ry/Bohr/e siesta: 16 -117981.1506 -117981.1460 -117981.2219 0.0023 -5.0784 Dipole moment in unit cell = 0.0000 0.0000 -7.3706 D Electric field for dipole correction = 0.000000 0.000000 0.002037 Ry/Bohr/e siesta: 17 -117981.1505 -117981.1471 -117981.2229 0.0026 -5.0788 Dipole moment in unit cell = 0.0000 0.0000 -7.3717 D Electric field for dipole correction = 0.000000 0.000000 0.002038 Ry/Bohr/e siesta: 18 -117981.1504 -117981.1475 -117981.2232 0.0017 -5.0792 Dipole moment in unit cell = 0.0000 0.0000 -7.3716 D Electric field for dipole correction = 0.000000 0.000000 0.002038 Ry/Bohr/e siesta: 19 -117981.1504 -117981.1475 -117981.2233 0.0015 -5.0793 Dipole moment in unit cell = 0.0000 0.0000 -7.3707 D Electric field for dipole correction = 0.000000 0.000000 0.002037 Ry/Bohr/e siesta: 20 -117981.1503 -117981.1479 -117981.2238 0.0008 -5.0796 Dipole moment in unit cell = 0.0000 0.0000 -7.3716 D Electric field for dipole correction = 0.000000 0.000000 0.002038 Ry/Bohr/e siesta: 21 -117981.1503 -117981.1481 -117981.2239 0.0007 -5.0795 Dipole moment in unit cell = 0.0000 0.0000 -7.3717 D Electric field for dipole correction = 0.000000 0.000000 0.002038 Ry/Bohr/e siesta: 22 -117981.1503 -117981.1481 -117981.2240 0.0007 -5.0795 Dipole moment in unit cell = 0.0000 0.0000 -7.3708 D Electric field for dipole correction = 0.000000 0.000000 0.002037 Ry/Bohr/e siesta: 23 -117981.1503 -117981.1486 -117981.2244 0.0005 -5.0798 Dipole moment in unit cell = 0.0000 0.0000 -7.3702 D Electric field for dipole correction = 0.000000 0.000000 0.002037 Ry/Bohr/e siesta: 24 -117981.1502 -117981.1486 -117981.2244 0.0005 -5.0798 Dipole moment in unit cell = 0.0000 0.0000 -7.3686 D Electric field for dipole correction = 0.000000 0.000000 0.002037 Ry/Bohr/e siesta: 25 -117981.1503 -117981.1490 -117981.2249 0.0006 -5.0796 Dipole moment in unit cell = 0.0000 0.0000 -7.3687 D Electric field for dipole correction = 0.000000 0.000000 0.002037 Ry/Bohr/e siesta: 26 -117981.1504 -117981.1493 -117981.2251 0.0005 -5.0795 Dipole moment in unit cell = 0.0000 0.0000 -7.3702 D Electric field for dipole correction = 0.000000 0.000000 0.002037 Ry/Bohr/e siesta: 27 -117981.1503 -117981.1495 -117981.2254 0.0004 -5.0794 Dipole moment in unit cell = 0.0000 0.0000 -7.3683 D Electric field for dipole correction = 0.000000 0.000000 0.002037 Ry/Bohr/e siesta: E_KS(eV) = -117981.1498 siesta: Atomic forces (eV/Ang): 1 -0.141809 0.088496 -0.020518 2 0.027950 -0.061451 0.043370 3 0.058776 -0.026170 -0.023528 4 -0.087709 0.129001 0.018575 5 -0.082895 -0.010694 -0.022909 6 0.087131 0.123937 -0.003185 7 -0.025095 -0.045211 -0.034923 8 -0.013775 -0.039725 -0.040809 9 0.152819 0.086305 -0.014752 10 -0.012008 -0.062252 0.051444 11 0.009479 -0.254349 0.081007 12 0.003189 -0.216933 0.065325 13 -0.026170 -0.076135 0.106282 14 -0.002142 0.050501 0.001738 15 -0.019960 -0.099382 0.131888 16 -0.004497 0.054343 -0.000601 17 -0.001449 0.199106 -0.065900 18 0.002900 -0.129044 -0.059666 19 0.126021 -0.144076 0.011483 20 0.069287 -0.079790 0.030219 21 -0.107691 -0.136053 0.002397 22 -0.057097 -0.086319 0.025526 23 0.002942 -0.089701 -0.041740 24 -0.002690 -0.168644 -0.013031 25 -0.058245 0.073304 0.050171 26 0.005584 -0.025817 0.058110 27 0.055327 0.087373 0.051759 28 -0.006829 -0.038446 0.042354 29 0.001274 0.063012 -0.147575 30 -0.005158 0.018399 -0.019596 31 0.018244 0.035028 0.009440 32 -0.102722 0.001733 -0.065141 33 -0.037845 0.042430 0.001736 34 0.063540 0.018016 -0.073152 35 0.020575 0.030403 0.014737 36 0.011653 0.047422 -0.023178 37 0.004514 -0.011370 0.009290 38 0.003850 0.034652 0.029088 39 -0.078415 0.000790 -0.024464 40 0.003048 0.003024 0.006589 41 0.090302 -0.004259 -0.036341 42 0.001175 0.000637 -0.009278 43 -0.034957 0.111466 0.012978 44 0.049429 0.034049 0.002242 45 -0.008959 -0.018760 0.231291 46 0.005690 0.078066 -0.066679 47 0.036665 0.068531 -0.007585 48 -0.028940 0.030859 0.014262 49 0.000362 -0.002345 0.653191 50 0.000022 -0.062634 0.228864 51 0.022946 -0.003082 0.153780 52 0.073878 -0.054381 0.356846 53 -0.023078 -0.004819 0.165387 54 -0.072610 -0.059710 0.356374 55 -0.049358 0.100312 0.546192 56 0.012630 -0.026430 0.167410 57 0.043191 0.104096 0.494450 58 -0.014663 -0.037060 0.120464 59 -0.000837 0.055299 0.038882 60 -0.000354 0.029192 0.150650 61 -0.010742 0.028147 0.146176 62 -0.006153 -0.064655 -0.025009 63 0.104178 -0.002569 0.054414 64 0.019043 -0.004733 -0.003241 65 -0.084702 -0.005832 0.063936 66 -0.005406 -0.003006 0.004441 67 0.000628 -0.019748 -0.139151 68 -0.000455 0.061083 -0.150470 69 -0.063771 -0.075980 -0.099528 70 -0.022121 0.057802 -0.062135 71 0.066682 -0.072940 -0.101212 72 0.025256 0.064538 -0.065924 73 0.001672 -0.000252 -0.052719 74 -0.000654 0.017209 -0.014631 75 -0.009779 0.004278 -0.026876 76 -0.002197 0.012528 0.007672 77 0.012519 0.003780 -0.030478 78 0.007780 0.010129 -0.001041 79 0.000059 0.004813 0.031775 80 0.000233 -0.013336 0.015705 81 0.009900 0.015857 -0.006265 82 0.006206 -0.013823 0.015932 83 -0.007199 0.015479 -0.000852 84 -0.004946 -0.016280 0.022804 85 -0.007448 0.035433 0.099418 86 -0.004287 0.039120 0.076614 87 -0.001850 0.034398 0.084989 88 -0.003555 0.042401 0.077103 89 0.007176 0.033727 0.106682 90 0.004864 0.038513 0.082390 91 -0.009906 -0.025583 -0.105429 92 -0.001547 -0.013514 -0.110148 93 0.000444 -0.027896 -0.100481 94 0.000953 -0.007975 -0.105671 95 0.008545 -0.028071 -0.113163 96 0.000071 -0.008266 -0.106853 97 0.000195 0.023793 0.157089 98 0.000985 0.019694 0.160699 99 0.001730 0.022883 0.153309 100 0.001620 0.020759 0.159660 101 -0.001390 0.021727 0.152939 102 -0.000926 0.020142 0.160058 103 0.002109 -0.015326 0.014133 104 0.002145 -0.021252 0.015469 105 -0.003227 -0.015043 0.015918 106 -0.001550 -0.019080 0.014595 107 0.001485 -0.013991 0.017064 108 0.000584 -0.018297 0.018282 109 0.001788 -0.170088 -0.168879 110 0.000915 -0.169154 -0.172376 111 -0.001791 -0.169099 -0.169221 112 -0.000916 -0.168533 -0.171968 113 -0.001062 -0.168202 -0.168578 114 -0.000928 -0.170316 -0.171568 115 -0.001918 0.067784 -0.202246 116 -0.002058 0.071523 -0.203574 117 0.001122 0.067395 -0.201001 118 0.000155 0.069754 -0.204495 119 0.000492 0.065678 -0.205119 120 0.000031 0.070883 -0.203399 121 -0.000640 0.067570 -0.341912 122 -0.000468 0.066195 -0.338784 123 0.000021 0.068542 -0.336899 124 0.000266 0.067100 -0.335701 125 0.000480 0.066956 -0.349815 126 0.000381 0.064865 -0.350114 127 -0.000091 -0.029916 -0.205486 128 -0.000020 -0.030593 -0.207726 129 0.000040 -0.030791 -0.210441 130 -0.000042 -0.031097 -0.209904 131 0.000064 -0.028791 -0.197182 132 -0.000008 -0.028973 -0.196116 133 -0.005064 -0.005307 -0.163201 ---------------------------------------- Tot -0.019560 -0.521089 -1.456471 ---------------------------------------- Max 0.653191 Res 0.103047 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.254349 constrained Stress-tensor-Voigt (kbar): -19.42 -18.94 -9.63 0.01 -0.33 0.01 (Free)E + p*V (eV/cell) -117928.2979 Target enthalpy (eV/cell) -117981.2256 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.752 1.815 -0.019 1.731 1.741 1.732 -0.094 -0.083 -0.099 0.007 0.004 0.004 0.006 0.008 2 6.752 1.846 -0.027 1.664 1.903 1.626 -0.079 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 3 6.739 1.847 -0.026 1.641 1.894 1.642 -0.074 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 4 6.750 1.864 -0.033 1.636 1.866 1.668 -0.077 -0.132 -0.074 0.006 0.007 0.006 0.007 0.006 5 6.739 1.847 -0.026 1.641 1.895 1.642 -0.074 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 6 6.749 1.865 -0.033 1.635 1.864 1.668 -0.077 -0.132 -0.073 0.006 0.007 0.006 0.007 0.006 7 6.754 1.846 -0.027 1.625 1.918 1.656 -0.076 -0.141 -0.075 0.007 0.006 0.004 0.006 0.006 8 6.736 1.847 -0.025 1.634 1.887 1.650 -0.076 -0.134 -0.076 0.007 0.006 0.004 0.006 0.007 9 6.753 1.815 -0.019 1.732 1.742 1.732 -0.094 -0.084 -0.099 0.007 0.004 0.004 0.006 0.008 10 6.752 1.846 -0.027 1.664 1.903 1.626 -0.079 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.749 1.865 -0.033 1.661 1.873 1.633 -0.070 -0.133 -0.079 0.006 0.006 0.006 0.007 0.007 12 6.757 1.819 -0.022 1.735 1.739 1.736 -0.103 -0.084 -0.093 0.008 0.007 0.004 0.004 0.006 25 6.796 1.859 -0.040 1.759 1.743 1.748 -0.101 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 26 6.797 1.859 -0.041 1.751 1.756 1.746 -0.100 -0.108 -0.100 0.006 0.008 0.006 0.008 0.007 27 6.797 1.859 -0.041 1.759 1.743 1.749 -0.101 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.797 1.859 -0.041 1.751 1.755 1.746 -0.100 -0.108 -0.099 0.006 0.008 0.006 0.008 0.007 29 6.830 1.859 -0.046 1.786 1.745 1.770 -0.110 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.796 1.858 -0.040 1.755 1.739 1.757 -0.099 -0.105 -0.102 0.006 0.007 0.006 0.008 0.006 31 6.795 1.859 -0.040 1.750 1.754 1.744 -0.100 -0.107 -0.098 0.006 0.008 0.005 0.007 0.006 32 6.825 1.860 -0.046 1.775 1.741 1.776 -0.107 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.794 1.859 -0.040 1.750 1.753 1.744 -0.100 -0.107 -0.098 0.006 0.008 0.005 0.007 0.006 34 6.825 1.860 -0.045 1.775 1.742 1.776 -0.107 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 35 6.794 1.860 -0.041 1.748 1.747 1.752 -0.099 -0.107 -0.099 0.006 0.008 0.005 0.007 0.006 36 6.791 1.859 -0.040 1.742 1.755 1.745 -0.098 -0.107 -0.098 0.006 0.008 0.006 0.007 0.006 49 6.811 1.855 -0.041 1.759 1.753 1.760 -0.102 -0.105 -0.102 0.007 0.007 0.006 0.007 0.006 50 6.819 1.855 -0.042 1.769 1.752 1.763 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.828 1.854 -0.042 1.771 1.759 1.768 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.818 1.855 -0.041 1.768 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.828 1.854 -0.042 1.771 1.759 1.768 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.818 1.855 -0.041 1.768 1.753 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.812 1.856 -0.041 1.757 1.757 1.760 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.826 1.856 -0.043 1.767 1.761 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.812 1.856 -0.041 1.758 1.756 1.761 -0.101 -0.107 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.825 1.856 -0.043 1.767 1.760 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.829 1.856 -0.044 1.769 1.761 1.769 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 60 6.828 1.855 -0.043 1.768 1.761 1.770 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.160 0.364 0.221 1.970 1.980 1.970 1.981 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.230 0.213 14 11.138 0.311 0.258 1.954 1.973 1.964 1.973 1.953 0.010 0.009 0.011 0.009 0.011 0.232 0.237 0.235 15 11.159 0.361 0.222 1.969 1.980 1.970 1.981 1.961 0.009 0.007 0.009 0.006 0.009 0.232 0.230 0.214 16 11.137 0.310 0.258 1.954 1.973 1.963 1.973 1.952 0.010 0.009 0.011 0.009 0.011 0.231 0.237 0.235 17 11.146 0.297 0.295 1.979 1.967 1.969 1.982 1.967 0.006 0.008 0.008 0.006 0.004 0.223 0.232 0.202 18 11.144 0.341 0.235 1.957 1.982 1.968 1.976 1.967 0.009 0.006 0.010 0.008 0.009 0.203 0.231 0.242 19 11.147 0.323 0.249 1.952 1.974 1.965 1.974 1.960 0.010 0.009 0.011 0.009 0.010 0.235 0.236 0.230 20 11.151 0.293 0.301 1.971 1.977 1.968 1.970 1.976 0.004 0.007 0.009 0.007 0.006 0.209 0.231 0.221 21 11.146 0.322 0.250 1.951 1.974 1.965 1.974 1.960 0.010 0.009 0.011 0.009 0.010 0.235 0.236 0.230 22 11.150 0.292 0.302 1.971 1.977 1.968 1.970 1.976 0.004 0.007 0.009 0.007 0.006 0.209 0.231 0.221 23 11.131 0.321 0.248 1.954 1.974 1.959 1.974 1.954 0.011 0.009 0.011 0.009 0.011 0.231 0.234 0.231 24 11.164 0.328 0.250 1.965 1.974 1.969 1.976 1.949 0.009 0.008 0.010 0.007 0.009 0.234 0.236 0.236 37 11.202 0.390 0.209 1.976 1.979 1.975 1.978 1.972 0.006 0.005 0.007 0.006 0.006 0.232 0.226 0.235 38 11.177 0.362 0.221 1.973 1.979 1.972 1.979 1.974 0.006 0.005 0.008 0.005 0.007 0.232 0.224 0.230 39 11.170 0.338 0.234 1.976 1.979 1.973 1.979 1.974 0.005 0.005 0.007 0.005 0.006 0.229 0.228 0.232 40 11.189 0.374 0.217 1.974 1.979 1.972 1.978 1.974 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.230 41 11.171 0.339 0.233 1.976 1.979 1.973 1.979 1.974 0.005 0.005 0.007 0.005 0.006 0.229 0.228 0.232 42 11.189 0.373 0.217 1.974 1.979 1.973 1.979 1.974 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.231 43 11.196 0.384 0.211 1.974 1.978 1.973 1.979 1.975 0.006 0.005 0.008 0.005 0.006 0.230 0.223 0.236 44 11.184 0.345 0.235 1.976 1.979 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.230 0.233 45 11.179 0.342 0.235 1.975 1.979 1.972 1.978 1.976 0.005 0.005 0.007 0.006 0.006 0.228 0.229 0.237 46 11.172 0.341 0.233 1.976 1.978 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.232 0.227 0.229 47 11.195 0.384 0.211 1.974 1.978 1.973 1.979 1.975 0.006 0.005 0.008 0.005 0.006 0.230 0.223 0.235 48 11.184 0.346 0.234 1.976 1.979 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.230 0.233 61 11.167 0.329 0.237 1.976 1.979 1.973 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.227 0.233 62 11.173 0.327 0.240 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.232 0.232 63 11.168 0.326 0.240 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.232 64 11.162 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.228 0.232 65 11.168 0.327 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.232 66 11.163 0.320 0.242 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.228 0.232 67 11.168 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.229 68 11.178 0.344 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.231 0.231 69 11.178 0.346 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.229 70 11.172 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 71 11.178 0.346 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.229 72 11.172 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.063 0.523 0.034 0.207 0.232 0.210 0.115 0.072 0.113 0.138 0.101 0.073 0.104 0.140 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 15. Mean atomic displacement = 0.0167 * Maximum dynamic memory allocated = 383 MB siesta: ============================== Begin CG move = 43 ============================== outcoor: Atomic coordinates (fractional): 0.46538590 0.42729651 0.38054903 1 1 O 0.48564688 0.91386225 0.37626175 1 2 O 0.98787090 0.17016477 0.37570175 1 3 O 0.98290218 0.67202954 0.37966627 1 4 O 0.64776312 0.17013230 0.37575253 1 5 O 0.65232721 0.67207553 0.37972607 1 6 O 0.81790841 0.42310064 0.37845309 1 7 O 0.81770188 0.92283522 0.37436945 1 8 O 0.17007545 0.42736616 0.38066442 1 9 O 0.14981834 0.91379031 0.37632929 1 10 O 0.31757793 0.15753685 0.37955752 1 11 O 0.31776971 0.64880984 0.38023901 1 12 O 0.65126211 0.33849502 0.36908119 2 13 Zn 0.65323498 0.83557146 0.36618599 2 14 Zn 0.98458958 0.33855412 0.36919609 2 15 Zn 0.98220622 0.83559075 0.36634055 2 16 Zn 0.31773181 0.30814507 0.36163361 2 17 Zn 0.31768909 0.83431407 0.36793404 2 18 Zn 0.48476317 0.07908289 0.36655264 2 19 Zn 0.50525336 0.59755720 0.36099191 2 20 Zn 0.15067581 0.07878209 0.36653852 2 21 Zn 0.13019041 0.59753386 0.36101517 2 22 Zn 0.81777509 0.08992580 0.36555423 2 23 Zn 0.81760702 0.58924524 0.36815358 2 24 Zn 0.64885851 0.33467121 0.32515429 1 25 O 0.65091923 0.82784734 0.32273616 1 26 O 0.98677855 0.33558327 0.32529802 1 27 O 0.98458287 0.82784725 0.32284948 1 28 O 0.31769777 0.32887786 0.32178830 1 29 O 0.31769855 0.82838662 0.32474699 1 30 O 0.48365917 0.08201041 0.32258192 1 31 O 0.48365902 0.58193229 0.32078402 1 32 O 0.15167903 0.08214011 0.32259667 1 33 O 0.15198387 0.58178225 0.32082060 1 34 O 0.81780154 0.08382724 0.32205643 1 35 O 0.81766371 0.58122937 0.32392201 1 36 O 0.81757891 0.41301535 0.31058027 2 37 Zn 0.81781429 0.91399807 0.30960759 2 38 Zn 0.15013091 0.41244502 0.30894806 2 39 Zn 0.15122177 0.91307659 0.30978294 2 40 Zn 0.48536032 0.41235145 0.30900468 2 41 Zn 0.48411583 0.91301021 0.30979764 2 42 Zn 0.65019595 0.16986185 0.30934701 2 43 Zn 0.65619688 0.66313269 0.30765904 2 44 Zn 0.31771440 0.16069862 0.30721582 2 45 Zn 0.31770758 0.66953827 0.30754825 2 46 Zn 0.98514380 0.17084334 0.30944446 2 47 Zn 0.97950337 0.66322576 0.30770626 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31789486 0.50183044 0.39208185 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 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 -7.3437 D Electric field for dipole correction = 0.000000 0.000000 0.002030 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.1802 -117981.2061 -117981.2819 0.0257 -5.0925 Dipole moment in unit cell = 0.0000 0.0000 -8.8193 D Electric field for dipole correction = 0.000000 0.000000 0.002438 Ry/Bohr/e siesta: 2 -117981.4506 -117981.1221 -117981.1967 0.5173 -4.7347 Dipole moment in unit cell = 0.0000 0.0000 -7.4605 D Electric field for dipole correction = 0.000000 0.000000 0.002062 Ry/Bohr/e siesta: 3 -117981.1775 -117981.2020 -117981.2952 0.0234 -5.0730 Dipole moment in unit cell = 0.0000 0.0000 -7.4642 D Electric field for dipole correction = 0.000000 0.000000 0.002063 Ry/Bohr/e siesta: 4 -117981.1768 -117981.2011 -117981.2741 0.0228 -5.0709 Dipole moment in unit cell = 0.0000 0.0000 -7.3561 D Electric field for dipole correction = 0.000000 0.000000 0.002033 Ry/Bohr/e siesta: 5 -117981.1728 -117981.1970 -117981.2702 0.0189 -5.0754 Dipole moment in unit cell = 0.0000 0.0000 -7.3433 D Electric field for dipole correction = 0.000000 0.000000 0.002030 Ry/Bohr/e siesta: 6 -117981.1724 -117981.1943 -117981.2705 0.0168 -5.0754 Dipole moment in unit cell = 0.0000 0.0000 -7.3648 D Electric field for dipole correction = 0.000000 0.000000 0.002036 Ry/Bohr/e siesta: 7 -117981.1733 -117981.1816 -117981.2580 0.0129 -5.0709 Dipole moment in unit cell = 0.0000 0.0000 -7.3145 D Electric field for dipole correction = 0.000000 0.000000 0.002022 Ry/Bohr/e siesta: 8 -117981.1728 -117981.1790 -117981.2545 0.0063 -5.0777 Dipole moment in unit cell = 0.0000 0.0000 -7.3156 D Electric field for dipole correction = 0.000000 0.000000 0.002022 Ry/Bohr/e siesta: 9 -117981.1734 -117981.1749 -117981.2505 0.0043 -5.0776 Dipole moment in unit cell = 0.0000 0.0000 -7.3393 D Electric field for dipole correction = 0.000000 0.000000 0.002029 Ry/Bohr/e siesta: 10 -117981.1729 -117981.1733 -117981.2484 0.0029 -5.0755 Dipole moment in unit cell = 0.0000 0.0000 -7.3529 D Electric field for dipole correction = 0.000000 0.000000 0.002032 Ry/Bohr/e siesta: 11 -117981.1726 -117981.1714 -117981.2465 0.0020 -5.0759 Dipole moment in unit cell = 0.0000 0.0000 -7.3597 D Electric field for dipole correction = 0.000000 0.000000 0.002034 Ry/Bohr/e siesta: 12 -117981.1724 -117981.1713 -117981.2462 0.0016 -5.0761 Dipole moment in unit cell = 0.0000 0.0000 -7.3608 D Electric field for dipole correction = 0.000000 0.000000 0.002035 Ry/Bohr/e siesta: 13 -117981.1722 -117981.1711 -117981.2462 0.0023 -5.0766 Dipole moment in unit cell = 0.0000 0.0000 -7.3572 D Electric field for dipole correction = 0.000000 0.000000 0.002034 Ry/Bohr/e siesta: 14 -117981.1722 -117981.1711 -117981.2462 0.0014 -5.0778 Dipole moment in unit cell = 0.0000 0.0000 -7.3537 D Electric field for dipole correction = 0.000000 0.000000 0.002033 Ry/Bohr/e siesta: 15 -117981.1722 -117981.1712 -117981.2464 0.0015 -5.0784 Dipole moment in unit cell = 0.0000 0.0000 -7.3537 D Electric field for dipole correction = 0.000000 0.000000 0.002033 Ry/Bohr/e siesta: 16 -117981.1723 -117981.1712 -117981.2465 0.0005 -5.0784 Dipole moment in unit cell = 0.0000 0.0000 -7.3542 D Electric field for dipole correction = 0.000000 0.000000 0.002033 Ry/Bohr/e siesta: E_KS(eV) = -117981.1713 siesta: Atomic forces (eV/Ang): 1 -0.047895 0.013020 -0.037164 2 -0.095125 -0.183974 0.072873 3 -0.017866 -0.036313 0.012293 4 0.008404 0.014792 -0.043623 5 0.011254 -0.021271 0.006699 6 0.003027 0.027533 -0.063806 7 -0.023450 -0.146908 -0.010294 8 -0.009868 -0.002086 -0.017052 9 0.075496 0.022404 -0.044256 10 0.102433 -0.190939 0.080053 11 0.014045 0.105106 -0.131837 12 -0.001727 0.112062 0.020998 13 0.032977 -0.015676 0.154516 14 -0.000582 0.034719 -0.017737 15 -0.066281 -0.015473 0.133183 16 -0.010842 0.035326 -0.020238 17 -0.009176 -0.072169 0.302097 18 0.009029 -0.148161 0.016815 19 -0.006441 0.164374 0.022700 20 0.178486 0.030533 -0.012229 21 0.007055 0.220507 0.009244 22 -0.175206 0.018445 -0.005717 23 -0.012082 -0.030255 0.050023 24 0.001890 -0.094049 -0.010923 25 -0.034287 0.088902 0.077357 26 -0.009257 0.024826 0.033205 27 0.028346 0.061112 0.063044 28 0.010658 0.033501 0.029381 29 0.000449 0.050673 -0.175099 30 -0.005413 0.040843 -0.030721 31 0.074422 0.015769 -0.000864 32 0.020127 0.040990 0.049858 33 -0.080408 0.017818 -0.007922 34 -0.025476 0.058960 0.053450 35 0.003249 0.059714 -0.033600 36 0.007809 0.009783 -0.006989 37 0.024327 0.012935 0.031905 38 0.004495 0.021975 0.013986 39 -0.025607 0.007962 -0.079707 40 -0.022172 0.012177 -0.017574 41 0.032596 0.022989 -0.093778 42 0.022005 0.014826 -0.026887 43 0.024173 -0.025437 -0.022630 44 0.030489 0.027741 -0.032187 45 -0.005825 -0.010517 0.267138 46 0.001372 0.093438 -0.080885 47 -0.000564 -0.152218 -0.020225 48 -0.016658 0.010722 0.028255 49 0.001035 -0.005494 0.665415 50 0.000413 -0.064508 0.243414 51 0.012549 -0.015763 0.149672 52 0.073399 -0.053554 0.378688 53 -0.012886 -0.017990 0.162338 54 -0.072399 -0.059137 0.376842 55 -0.052459 0.115518 0.571770 56 0.026048 -0.024881 0.170814 57 0.047126 0.120982 0.516075 58 -0.026131 -0.034620 0.088616 59 -0.001712 0.049756 0.000689 60 -0.001766 0.041027 0.102593 61 -0.012568 0.028100 0.162674 62 -0.010421 -0.058790 -0.035264 63 0.112270 -0.005261 0.057763 64 0.015901 -0.005476 0.013024 65 -0.091152 -0.009613 0.066124 66 0.002566 -0.006059 0.016734 67 0.001057 -0.009011 -0.129973 68 -0.000320 0.055906 -0.146575 69 -0.051887 -0.075322 -0.109223 70 -0.021718 0.062384 -0.060311 71 0.054372 -0.074007 -0.110158 72 0.024712 0.064214 -0.062055 73 0.002055 0.000269 -0.053955 74 -0.000005 0.016021 -0.014288 75 -0.010079 0.004545 -0.027816 76 -0.000858 0.012852 0.003515 77 0.012455 0.004204 -0.031088 78 0.005817 0.010725 -0.004207 79 -0.000137 0.003014 0.028854 80 0.000085 -0.011888 0.012182 81 0.007843 0.016374 -0.008165 82 0.005886 -0.014103 0.014592 83 -0.004962 0.016183 -0.003285 84 -0.004468 -0.015929 0.020486 85 -0.007550 0.035924 0.100382 86 -0.003375 0.038937 0.076963 87 -0.001684 0.035094 0.085083 88 -0.003203 0.042231 0.079688 89 0.007109 0.034319 0.108136 90 0.003609 0.038482 0.083832 91 -0.009604 -0.025414 -0.103497 92 -0.000838 -0.014186 -0.109114 93 0.000240 -0.028628 -0.100591 94 0.000644 -0.008153 -0.104683 95 0.008447 -0.027657 -0.111034 96 -0.000325 -0.008940 -0.105717 97 0.000147 0.023648 0.156702 98 0.000899 0.019723 0.159845 99 0.001733 0.022834 0.152944 100 0.001373 0.020795 0.159355 101 -0.001369 0.021634 0.152486 102 -0.000648 0.020152 0.159610 103 0.002172 -0.015089 0.013586 104 0.002220 -0.021152 0.015123 105 -0.003195 -0.015032 0.015234 106 -0.001499 -0.018910 0.014076 107 0.001398 -0.013932 0.016535 108 0.000438 -0.018133 0.017874 109 0.001806 -0.170218 -0.168740 110 0.000807 -0.169295 -0.172044 111 -0.001771 -0.169194 -0.169112 112 -0.000752 -0.168643 -0.171709 113 -0.001099 -0.168279 -0.168414 114 -0.000982 -0.170452 -0.171522 115 -0.001880 0.067863 -0.202122 116 -0.002018 0.071528 -0.203539 117 0.001041 0.067481 -0.200830 118 0.000073 0.069742 -0.204381 119 0.000537 0.065805 -0.204984 120 0.000078 0.070800 -0.203167 121 -0.000642 0.067546 -0.342042 122 -0.000438 0.066216 -0.338942 123 0.000026 0.068523 -0.336999 124 0.000288 0.067123 -0.335827 125 0.000476 0.066942 -0.349948 126 0.000345 0.064903 -0.350264 127 -0.000094 -0.029902 -0.205335 128 -0.000016 -0.030573 -0.207570 129 0.000041 -0.030770 -0.210287 130 -0.000040 -0.031072 -0.209752 131 0.000067 -0.028772 -0.197030 132 -0.000013 -0.028949 -0.195960 133 -0.018598 -0.207400 -0.015246 ---------------------------------------- Tot 0.030443 -0.008801 -1.091305 ---------------------------------------- Max 0.665415 Res 0.104799 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.302097 constrained Stress-tensor-Voigt (kbar): -19.39 -19.10 -9.53 -0.01 -0.35 0.01 (Free)E + p*V (eV/cell) -117928.2848 Target enthalpy (eV/cell) -117981.2465 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.756 1.815 -0.020 1.734 1.744 1.735 -0.095 -0.084 -0.100 0.007 0.004 0.004 0.006 0.008 2 6.754 1.846 -0.027 1.663 1.907 1.627 -0.078 -0.139 -0.074 0.007 0.006 0.004 0.006 0.006 3 6.739 1.846 -0.026 1.643 1.894 1.642 -0.074 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 4 6.748 1.865 -0.033 1.634 1.864 1.669 -0.077 -0.132 -0.074 0.006 0.007 0.006 0.007 0.006 5 6.739 1.847 -0.026 1.643 1.895 1.641 -0.074 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 6 6.747 1.866 -0.033 1.634 1.862 1.669 -0.077 -0.132 -0.074 0.006 0.007 0.006 0.007 0.006 7 6.755 1.846 -0.027 1.625 1.922 1.656 -0.075 -0.142 -0.076 0.007 0.006 0.004 0.006 0.006 8 6.738 1.846 -0.025 1.634 1.887 1.652 -0.076 -0.134 -0.076 0.007 0.006 0.004 0.006 0.007 9 6.756 1.815 -0.020 1.734 1.744 1.734 -0.095 -0.084 -0.100 0.007 0.004 0.004 0.006 0.008 10 6.755 1.846 -0.027 1.663 1.907 1.627 -0.078 -0.139 -0.074 0.007 0.006 0.004 0.006 0.007 11 6.737 1.868 -0.033 1.660 1.865 1.626 -0.071 -0.131 -0.077 0.006 0.006 0.006 0.007 0.006 12 6.766 1.821 -0.023 1.747 1.741 1.736 -0.107 -0.084 -0.093 0.009 0.007 0.004 0.004 0.006 25 6.797 1.859 -0.041 1.758 1.745 1.748 -0.101 -0.106 -0.098 0.007 0.007 0.006 0.007 0.006 26 6.797 1.859 -0.041 1.750 1.757 1.747 -0.100 -0.108 -0.100 0.006 0.008 0.005 0.008 0.007 27 6.797 1.859 -0.041 1.759 1.744 1.748 -0.101 -0.106 -0.098 0.007 0.007 0.006 0.007 0.006 28 6.796 1.859 -0.040 1.749 1.756 1.747 -0.100 -0.108 -0.100 0.006 0.008 0.006 0.008 0.007 29 6.833 1.859 -0.047 1.788 1.744 1.772 -0.111 -0.101 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.798 1.858 -0.040 1.757 1.740 1.758 -0.100 -0.105 -0.102 0.006 0.007 0.006 0.008 0.006 31 6.793 1.859 -0.040 1.749 1.754 1.743 -0.100 -0.107 -0.098 0.006 0.008 0.005 0.007 0.006 32 6.824 1.860 -0.045 1.774 1.742 1.776 -0.107 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.792 1.859 -0.040 1.748 1.753 1.744 -0.099 -0.107 -0.098 0.006 0.008 0.005 0.007 0.006 34 6.825 1.860 -0.045 1.774 1.742 1.776 -0.107 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 35 6.793 1.860 -0.040 1.746 1.746 1.753 -0.099 -0.107 -0.099 0.006 0.008 0.005 0.007 0.006 36 6.793 1.859 -0.040 1.743 1.755 1.745 -0.098 -0.107 -0.098 0.006 0.008 0.006 0.007 0.006 49 6.811 1.855 -0.041 1.759 1.753 1.760 -0.102 -0.104 -0.102 0.007 0.007 0.006 0.007 0.006 50 6.819 1.855 -0.041 1.769 1.752 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.828 1.854 -0.042 1.771 1.760 1.768 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.817 1.855 -0.041 1.767 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.828 1.854 -0.042 1.771 1.760 1.767 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.817 1.855 -0.041 1.767 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.812 1.856 -0.041 1.757 1.757 1.760 -0.101 -0.108 -0.101 0.007 0.008 0.006 0.008 0.007 56 6.826 1.856 -0.043 1.767 1.761 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.811 1.856 -0.041 1.757 1.755 1.760 -0.101 -0.107 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.826 1.856 -0.043 1.767 1.760 1.768 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.830 1.856 -0.044 1.770 1.761 1.769 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 60 6.829 1.855 -0.043 1.768 1.762 1.771 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.158 0.363 0.220 1.969 1.980 1.970 1.981 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.229 0.213 14 11.137 0.308 0.259 1.954 1.972 1.964 1.973 1.952 0.010 0.009 0.011 0.010 0.011 0.232 0.237 0.235 15 11.157 0.362 0.221 1.969 1.980 1.970 1.981 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.229 0.214 16 11.135 0.307 0.260 1.954 1.972 1.964 1.973 1.952 0.010 0.009 0.011 0.010 0.011 0.232 0.237 0.235 17 11.150 0.306 0.291 1.979 1.968 1.968 1.982 1.969 0.006 0.008 0.009 0.006 0.004 0.224 0.230 0.201 18 11.145 0.342 0.234 1.958 1.982 1.968 1.976 1.968 0.008 0.006 0.010 0.008 0.009 0.202 0.231 0.242 19 11.147 0.322 0.251 1.951 1.973 1.965 1.974 1.960 0.010 0.009 0.011 0.009 0.010 0.235 0.236 0.230 20 11.154 0.296 0.299 1.971 1.977 1.969 1.971 1.976 0.004 0.007 0.009 0.007 0.006 0.209 0.231 0.221 21 11.146 0.321 0.251 1.951 1.973 1.965 1.974 1.960 0.010 0.009 0.011 0.009 0.010 0.235 0.236 0.230 22 11.153 0.296 0.299 1.971 1.977 1.969 1.971 1.976 0.004 0.007 0.009 0.007 0.006 0.209 0.231 0.221 23 11.132 0.322 0.247 1.955 1.974 1.959 1.974 1.955 0.011 0.009 0.011 0.009 0.011 0.231 0.234 0.230 24 11.164 0.328 0.251 1.965 1.974 1.969 1.976 1.949 0.009 0.008 0.010 0.007 0.009 0.234 0.237 0.236 37 11.203 0.389 0.210 1.977 1.979 1.975 1.978 1.972 0.006 0.005 0.007 0.006 0.006 0.233 0.226 0.235 38 11.178 0.365 0.219 1.973 1.979 1.972 1.979 1.974 0.006 0.006 0.008 0.005 0.007 0.232 0.223 0.229 39 11.168 0.333 0.237 1.976 1.979 1.973 1.979 1.974 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 40 11.191 0.377 0.215 1.974 1.979 1.973 1.979 1.974 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.230 41 11.168 0.335 0.236 1.976 1.979 1.973 1.979 1.974 0.005 0.005 0.007 0.005 0.006 0.229 0.228 0.231 42 11.190 0.376 0.215 1.974 1.979 1.973 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.235 0.225 0.230 43 11.198 0.388 0.210 1.974 1.978 1.974 1.979 1.975 0.006 0.005 0.008 0.005 0.006 0.230 0.223 0.236 44 11.184 0.344 0.236 1.976 1.979 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.234 0.230 0.233 45 11.178 0.338 0.238 1.975 1.979 1.972 1.977 1.976 0.005 0.005 0.007 0.006 0.006 0.228 0.229 0.238 46 11.168 0.335 0.236 1.975 1.978 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.232 0.227 0.229 47 11.198 0.388 0.209 1.974 1.978 1.974 1.979 1.976 0.006 0.005 0.008 0.005 0.006 0.230 0.223 0.235 48 11.183 0.342 0.236 1.976 1.978 1.972 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.231 0.233 61 11.166 0.329 0.237 1.976 1.979 1.973 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.227 0.232 62 11.173 0.327 0.241 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.232 0.232 63 11.168 0.326 0.240 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.232 64 11.162 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.230 0.227 0.232 65 11.168 0.326 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.232 66 11.162 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.227 0.232 67 11.168 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.229 68 11.178 0.344 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.231 0.231 69 11.179 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.231 0.230 70 11.172 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 71 11.179 0.346 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.229 72 11.172 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.049 0.510 0.035 0.206 0.232 0.209 0.112 0.073 0.113 0.138 0.102 0.072 0.105 0.140 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 385 MB siesta: ============================== Begin CG move = 44 ============================== outcoor: Atomic coordinates (fractional): 0.46546094 0.42750085 0.38061554 1 1 O 0.48555843 0.91412479 0.37625544 1 2 O 0.98772029 0.17029791 0.37574806 1 3 O 0.98291783 0.67203839 0.37963887 1 4 O 0.64792519 0.17024358 0.37579597 1 5 O 0.65232294 0.67210685 0.37970295 1 6 O 0.81792303 0.42306850 0.37845048 1 7 O 0.81770911 0.92288696 0.37439340 1 8 O 0.17001186 0.42757560 0.38071987 1 9 O 0.14989789 0.91404913 0.37631988 1 10 O 0.31757783 0.15805162 0.37948168 1 11 O 0.31776221 0.64930874 0.38028888 1 12 O 0.65134408 0.33855777 0.36901750 2 13 Zn 0.65316127 0.83567782 0.36617804 2 14 Zn 0.98453280 0.33864160 0.36911807 2 15 Zn 0.98228039 0.83568969 0.36633011 2 16 Zn 0.31772614 0.30846321 0.36175514 2 17 Zn 0.31769245 0.83454117 0.36796888 2 18 Zn 0.48468084 0.07954872 0.36653388 2 19 Zn 0.50525613 0.59768380 0.36101724 2 20 Zn 0.15073827 0.07925819 0.36652028 2 21 Zn 0.13019767 0.59765302 0.36104292 2 22 Zn 0.81777435 0.09000499 0.36559844 2 23 Zn 0.81760573 0.58931422 0.36814541 2 24 Zn 0.64887327 0.33450361 0.32511769 1 25 O 0.65086771 0.82790318 0.32272013 1 26 O 0.98674290 0.33536355 0.32525173 1 27 O 0.98463185 0.82794019 0.32284019 1 28 O 0.31769416 0.32889721 0.32184678 1 29 O 0.31769972 0.82841014 0.32474742 1 30 O 0.48370681 0.08196735 0.32257319 1 31 O 0.48374836 0.58192816 0.32084485 1 32 O 0.15165978 0.08208345 0.32258762 1 33 O 0.15194113 0.58176983 0.32088596 1 34 O 0.81777145 0.08368637 0.32206437 1 35 O 0.81763698 0.58122727 0.32391369 1 36 O 0.81758890 0.41302671 0.31058495 2 37 Zn 0.81780512 0.91391169 0.30959960 2 38 Zn 0.15020810 0.41242774 0.30893999 2 39 Zn 0.15124641 0.91307756 0.30977066 2 40 Zn 0.48527297 0.41234976 0.30899665 2 41 Zn 0.48409091 0.91301814 0.30978711 2 42 Zn 0.65027559 0.16951345 0.30932525 2 43 Zn 0.65598836 0.66312081 0.30765446 2 44 Zn 0.31772481 0.16077828 0.30723717 2 45 Zn 0.31770808 0.66952605 0.30756066 2 46 Zn 0.98506268 0.17048578 0.30942965 2 47 Zn 0.97966919 0.66321183 0.30772262 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31788751 0.50208973 0.39216097 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 New_DM. Step: 45 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Dipole moment in unit cell = 0.0000 0.0000 -7.3527 D Electric field for dipole correction = 0.000000 0.000000 0.002032 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.1730 -117981.1640 -117981.2391 0.0048 -5.0763 Dipole moment in unit cell = 0.0000 0.0000 -7.2516 D Electric field for dipole correction = 0.000000 0.000000 0.002004 Ry/Bohr/e siesta: 2 -117981.1815 -117981.1729 -117981.2484 0.0349 -5.1001 Dipole moment in unit cell = 0.0000 0.0000 -7.3457 D Electric field for dipole correction = 0.000000 0.000000 0.002030 Ry/Bohr/e siesta: 3 -117981.1730 -117981.1650 -117981.2414 0.0041 -5.0789 Dipole moment in unit cell = 0.0000 0.0000 -7.3484 D Electric field for dipole correction = 0.000000 0.000000 0.002031 Ry/Bohr/e siesta: 4 -117981.1731 -117981.1655 -117981.2410 0.0038 -5.0790 Dipole moment in unit cell = 0.0000 0.0000 -7.3624 D Electric field for dipole correction = 0.000000 0.000000 0.002035 Ry/Bohr/e siesta: 5 -117981.1733 -117981.1667 -117981.2421 0.0030 -5.0782 Dipole moment in unit cell = 0.0000 0.0000 -7.3527 D Electric field for dipole correction = 0.000000 0.000000 0.002032 Ry/Bohr/e siesta: 6 -117981.1731 -117981.1693 -117981.2442 0.0020 -5.0793 Dipole moment in unit cell = 0.0000 0.0000 -7.3518 D Electric field for dipole correction = 0.000000 0.000000 0.002032 Ry/Bohr/e siesta: 7 -117981.1729 -117981.1707 -117981.2459 0.0012 -5.0793 Dipole moment in unit cell = 0.0000 0.0000 -7.3608 D Electric field for dipole correction = 0.000000 0.000000 0.002035 Ry/Bohr/e siesta: 8 -117981.1730 -117981.1711 -117981.2465 0.0010 -5.0783 Dipole moment in unit cell = 0.0000 0.0000 -7.3569 D Electric field for dipole correction = 0.000000 0.000000 0.002033 Ry/Bohr/e siesta: 9 -117981.1729 -117981.1717 -117981.2470 0.0008 -5.0786 Dipole moment in unit cell = 0.0000 0.0000 -7.3587 D Electric field for dipole correction = 0.000000 0.000000 0.002034 Ry/Bohr/e siesta: 10 -117981.1729 -117981.1720 -117981.2473 0.0007 -5.0783 Dipole moment in unit cell = 0.0000 0.0000 -7.3546 D Electric field for dipole correction = 0.000000 0.000000 0.002033 Ry/Bohr/e siesta: 11 -117981.1730 -117981.1724 -117981.2477 0.0004 -5.0785 Dipole moment in unit cell = 0.0000 0.0000 -7.3523 D Electric field for dipole correction = 0.000000 0.000000 0.002032 Ry/Bohr/e siesta: E_KS(eV) = -117981.1726 siesta: Atomic forces (eV/Ang): 1 -0.068816 0.029077 -0.034149 2 -0.069884 -0.160825 0.067276 3 -0.004336 -0.034766 0.008344 4 -0.011032 0.036666 -0.030899 5 -0.006753 -0.019932 0.002855 6 0.020277 0.046514 -0.051350 7 -0.023883 -0.127664 -0.012214 8 -0.010811 -0.010259 -0.020885 9 0.092766 0.037091 -0.038487 10 0.078842 -0.166303 0.074657 11 0.013211 0.043318 -0.089837 12 -0.001131 0.049405 0.030012 13 0.022620 -0.027854 0.148270 14 0.000581 0.037028 -0.011628 15 -0.059659 -0.034325 0.161085 16 -0.009326 0.041991 -0.018693 17 -0.007628 -0.000270 0.208984 18 0.007591 -0.143729 0.002340 19 0.019318 0.070360 0.027479 20 0.159930 0.006678 -0.004475 21 -0.018357 0.123212 0.015365 22 -0.151257 -0.002280 0.004109 23 -0.006724 -0.042601 0.027584 24 0.002342 -0.108841 -0.012201 25 -0.039258 0.088336 0.072869 26 -0.006321 0.014411 0.038599 27 0.034223 0.070186 0.061901 28 0.007021 0.018536 0.032303 29 0.000554 0.053935 -0.170838 30 -0.005395 0.035255 -0.029436 31 0.063072 0.019850 0.001558 32 -0.004909 0.032566 0.028402 33 -0.071649 0.022760 -0.005790 34 -0.006523 0.050151 0.029604 35 0.005926 0.053260 -0.024587 36 0.008627 0.017576 -0.010833 37 0.021524 0.007403 0.023983 38 0.002567 0.022238 0.015778 39 -0.035517 0.007584 -0.067602 40 -0.017236 0.010676 -0.014684 41 0.046099 0.016452 -0.080737 42 0.017470 0.011609 -0.024408 43 0.010915 0.027195 -0.014092 44 0.031883 0.027544 -0.025065 45 -0.006907 -0.009478 0.262531 46 0.002268 0.090738 -0.076937 47 -0.000329 -0.096356 -0.017711 48 -0.018783 0.013257 0.024005 49 0.001017 -0.004300 0.663989 50 0.000349 -0.064689 0.240135 51 0.015643 -0.012374 0.151692 52 0.073557 -0.054477 0.374419 53 -0.016096 -0.014609 0.164031 54 -0.072516 -0.059944 0.372793 55 -0.052516 0.112773 0.566759 56 0.022983 -0.025474 0.170654 57 0.046981 0.118019 0.511796 58 -0.023334 -0.035442 0.095530 59 -0.001522 0.051257 0.007858 60 -0.001693 0.037501 0.113043 61 -0.012157 0.028062 0.159486 62 -0.009575 -0.059897 -0.033716 63 0.110818 -0.004895 0.057019 64 0.016890 -0.005182 0.009532 65 -0.090048 -0.008994 0.065618 66 0.000626 -0.005322 0.014018 67 0.000985 -0.011620 -0.132011 68 -0.000294 0.057255 -0.147658 69 -0.054593 -0.075734 -0.108049 70 -0.022056 0.061753 -0.060906 71 0.057157 -0.073994 -0.109069 72 0.025026 0.064585 -0.063094 73 0.001965 -0.000109 -0.053515 74 -0.000137 0.016248 -0.014210 75 -0.010044 0.004453 -0.027341 76 -0.001623 0.012772 0.005018 77 0.012487 0.004050 -0.030697 78 0.006726 0.010601 -0.002852 79 -0.000076 0.003838 0.029976 80 0.000097 -0.012368 0.013306 81 0.008526 0.016351 -0.007790 82 0.006220 -0.014079 0.015190 83 -0.005665 0.016108 -0.002788 84 -0.004815 -0.016027 0.021279 85 -0.007602 0.035911 0.100149 86 -0.003595 0.038882 0.076659 87 -0.001722 0.035042 0.084829 88 -0.003276 0.042253 0.078710 89 0.007196 0.034287 0.107802 90 0.003903 0.038400 0.083335 91 -0.009729 -0.025445 -0.104139 92 -0.000957 -0.014014 -0.109540 93 0.000282 -0.028530 -0.100642 94 0.000704 -0.008118 -0.105052 95 0.008532 -0.027736 -0.111712 96 -0.000266 -0.008766 -0.106172 97 0.000159 0.023625 0.156843 98 0.000918 0.019748 0.160120 99 0.001763 0.022803 0.153094 100 0.001463 0.020861 0.159453 101 -0.001407 0.021607 0.152673 102 -0.000749 0.020243 0.159763 103 0.002163 -0.015164 0.013770 104 0.002188 -0.021167 0.015301 105 -0.003230 -0.015052 0.015427 106 -0.001491 -0.018984 0.014297 107 0.001441 -0.013965 0.016686 108 0.000447 -0.018187 0.018072 109 0.001808 -0.170164 -0.168857 110 0.000834 -0.169261 -0.172184 111 -0.001779 -0.169149 -0.169223 112 -0.000789 -0.168613 -0.171827 113 -0.001090 -0.168233 -0.168513 114 -0.000973 -0.170416 -0.171574 115 -0.001897 0.067858 -0.202178 116 -0.002034 0.071516 -0.203610 117 0.001064 0.067473 -0.200895 118 0.000095 0.069729 -0.204471 119 0.000532 0.065792 -0.205042 120 0.000070 0.070813 -0.203293 121 -0.000651 0.067562 -0.341877 122 -0.000438 0.066230 -0.338755 123 0.000031 0.068537 -0.336848 124 0.000289 0.067132 -0.335662 125 0.000474 0.066946 -0.349788 126 0.000346 0.064917 -0.350075 127 -0.000093 -0.029929 -0.205532 128 -0.000014 -0.030600 -0.207768 129 0.000041 -0.030799 -0.210487 130 -0.000040 -0.031100 -0.209953 131 0.000066 -0.028801 -0.197227 132 -0.000014 -0.028977 -0.196159 133 -0.015010 -0.168093 -0.047272 ---------------------------------------- Tot 0.014456 -0.107619 -1.127546 ---------------------------------------- Max 0.663989 Res 0.101984 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.262531 constrained Stress-tensor-Voigt (kbar): -19.39 -19.06 -9.57 0.00 -0.34 0.01 (Free)E + p*V (eV/cell) -117928.2885 Target enthalpy (eV/cell) -117981.2479 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.756 1.815 -0.020 1.733 1.743 1.734 -0.095 -0.084 -0.100 0.007 0.004 0.004 0.006 0.008 2 6.754 1.846 -0.027 1.663 1.906 1.626 -0.078 -0.139 -0.073 0.007 0.006 0.004 0.006 0.006 3 6.739 1.847 -0.026 1.642 1.894 1.642 -0.074 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 4 6.749 1.865 -0.033 1.634 1.864 1.669 -0.077 -0.132 -0.074 0.006 0.007 0.006 0.007 0.006 5 6.739 1.847 -0.026 1.642 1.895 1.641 -0.074 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 6 6.748 1.865 -0.033 1.634 1.862 1.669 -0.077 -0.132 -0.074 0.006 0.007 0.006 0.007 0.006 7 6.755 1.846 -0.027 1.625 1.921 1.656 -0.076 -0.142 -0.075 0.007 0.006 0.004 0.006 0.006 8 6.737 1.847 -0.025 1.634 1.887 1.652 -0.076 -0.134 -0.076 0.007 0.006 0.004 0.006 0.007 9 6.755 1.815 -0.020 1.733 1.743 1.734 -0.095 -0.084 -0.100 0.007 0.004 0.004 0.006 0.008 10 6.754 1.846 -0.027 1.663 1.906 1.627 -0.078 -0.139 -0.073 0.007 0.006 0.004 0.006 0.007 11 6.740 1.867 -0.033 1.660 1.866 1.627 -0.071 -0.131 -0.077 0.006 0.006 0.006 0.007 0.006 12 6.764 1.820 -0.023 1.745 1.740 1.736 -0.107 -0.084 -0.093 0.008 0.007 0.004 0.004 0.006 25 6.797 1.859 -0.041 1.759 1.744 1.748 -0.101 -0.106 -0.098 0.007 0.007 0.006 0.007 0.006 26 6.797 1.859 -0.041 1.750 1.756 1.747 -0.100 -0.108 -0.100 0.006 0.008 0.005 0.008 0.007 27 6.797 1.859 -0.041 1.759 1.744 1.748 -0.101 -0.106 -0.098 0.007 0.007 0.006 0.007 0.006 28 6.796 1.859 -0.040 1.750 1.756 1.746 -0.100 -0.108 -0.100 0.006 0.008 0.006 0.008 0.007 29 6.833 1.859 -0.046 1.788 1.744 1.772 -0.111 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.798 1.858 -0.040 1.757 1.740 1.757 -0.100 -0.105 -0.102 0.006 0.007 0.006 0.008 0.006 31 6.793 1.859 -0.040 1.749 1.754 1.743 -0.100 -0.107 -0.098 0.006 0.008 0.005 0.007 0.006 32 6.824 1.860 -0.045 1.774 1.742 1.776 -0.107 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.793 1.859 -0.040 1.749 1.753 1.744 -0.100 -0.107 -0.098 0.006 0.008 0.005 0.007 0.006 34 6.825 1.860 -0.045 1.774 1.742 1.776 -0.107 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 35 6.793 1.860 -0.040 1.746 1.746 1.753 -0.099 -0.107 -0.099 0.006 0.008 0.005 0.007 0.006 36 6.792 1.859 -0.040 1.743 1.755 1.745 -0.098 -0.107 -0.098 0.006 0.008 0.006 0.007 0.006 49 6.811 1.855 -0.041 1.759 1.753 1.760 -0.102 -0.104 -0.102 0.007 0.007 0.006 0.007 0.006 50 6.819 1.855 -0.041 1.769 1.752 1.763 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.828 1.854 -0.042 1.771 1.759 1.768 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.817 1.855 -0.041 1.767 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.828 1.854 -0.042 1.771 1.760 1.767 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.817 1.855 -0.041 1.767 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.812 1.856 -0.041 1.757 1.757 1.760 -0.101 -0.108 -0.101 0.007 0.008 0.006 0.008 0.007 56 6.826 1.856 -0.043 1.767 1.761 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.812 1.856 -0.041 1.757 1.756 1.761 -0.101 -0.107 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.826 1.856 -0.043 1.767 1.760 1.768 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.829 1.856 -0.044 1.769 1.761 1.769 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 60 6.829 1.855 -0.043 1.768 1.762 1.770 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.159 0.363 0.220 1.969 1.980 1.970 1.981 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.229 0.213 14 11.137 0.309 0.259 1.954 1.972 1.964 1.973 1.952 0.010 0.009 0.011 0.010 0.011 0.232 0.237 0.235 15 11.157 0.362 0.221 1.969 1.980 1.970 1.981 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.229 0.214 16 11.136 0.308 0.259 1.954 1.972 1.964 1.973 1.952 0.010 0.009 0.011 0.010 0.011 0.232 0.237 0.235 17 11.149 0.304 0.291 1.979 1.968 1.968 1.982 1.969 0.006 0.008 0.009 0.006 0.004 0.224 0.231 0.201 18 11.145 0.342 0.234 1.957 1.982 1.968 1.976 1.968 0.008 0.006 0.010 0.008 0.009 0.202 0.231 0.242 19 11.147 0.322 0.250 1.951 1.973 1.965 1.974 1.960 0.010 0.009 0.011 0.009 0.010 0.235 0.236 0.230 20 11.153 0.296 0.300 1.971 1.977 1.969 1.970 1.976 0.004 0.007 0.009 0.007 0.006 0.209 0.231 0.221 21 11.146 0.321 0.251 1.951 1.973 1.965 1.974 1.960 0.010 0.009 0.011 0.009 0.010 0.235 0.236 0.230 22 11.152 0.295 0.300 1.971 1.977 1.969 1.971 1.976 0.004 0.007 0.009 0.007 0.006 0.209 0.231 0.221 23 11.132 0.321 0.247 1.955 1.974 1.959 1.974 1.954 0.011 0.009 0.011 0.009 0.011 0.231 0.234 0.230 24 11.164 0.328 0.251 1.965 1.974 1.969 1.976 1.949 0.009 0.008 0.010 0.007 0.009 0.234 0.237 0.236 37 11.203 0.389 0.210 1.977 1.979 1.975 1.978 1.972 0.006 0.005 0.007 0.006 0.006 0.232 0.226 0.235 38 11.178 0.365 0.219 1.973 1.979 1.972 1.979 1.974 0.006 0.006 0.008 0.005 0.007 0.232 0.223 0.230 39 11.168 0.334 0.236 1.976 1.979 1.973 1.979 1.974 0.005 0.005 0.007 0.005 0.006 0.229 0.228 0.231 40 11.191 0.376 0.215 1.974 1.979 1.973 1.979 1.974 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.230 41 11.169 0.336 0.235 1.976 1.979 1.973 1.979 1.974 0.005 0.005 0.007 0.005 0.006 0.229 0.228 0.231 42 11.190 0.375 0.216 1.974 1.979 1.973 1.979 1.974 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.230 43 11.198 0.387 0.210 1.974 1.978 1.974 1.979 1.975 0.006 0.005 0.008 0.005 0.006 0.230 0.223 0.236 44 11.184 0.344 0.236 1.976 1.979 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.230 0.233 45 11.178 0.339 0.237 1.975 1.979 1.972 1.977 1.976 0.005 0.005 0.007 0.006 0.006 0.228 0.229 0.238 46 11.169 0.336 0.235 1.975 1.978 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.232 0.227 0.229 47 11.197 0.387 0.210 1.974 1.978 1.974 1.979 1.976 0.006 0.005 0.008 0.005 0.006 0.230 0.223 0.235 48 11.183 0.343 0.236 1.976 1.979 1.972 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.231 0.233 61 11.166 0.329 0.237 1.976 1.979 1.973 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.227 0.232 62 11.173 0.327 0.241 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.232 0.232 63 11.168 0.326 0.240 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.232 64 11.162 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.227 0.232 65 11.168 0.326 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.232 66 11.162 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.227 0.232 67 11.168 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.229 68 11.178 0.344 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.231 0.231 69 11.179 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.231 0.230 70 11.172 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 71 11.178 0.346 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.229 72 11.172 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.052 0.513 0.034 0.207 0.232 0.209 0.113 0.073 0.113 0.138 0.102 0.072 0.105 0.140 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 16. Mean atomic displacement = 0.0133 * Maximum dynamic memory allocated = 387 MB siesta: ============================== Begin CG move = 45 ============================== outcoor: Atomic coordinates (fractional): 0.46470162 0.42721625 0.38039631 1 1 O 0.48518687 0.91231948 0.37638469 1 2 O 0.98804939 0.16972229 0.37564981 1 3 O 0.98278731 0.67228327 0.37965301 1 4 O 0.64747529 0.16982879 0.37569540 1 5 O 0.65250337 0.67236876 0.37967207 1 6 O 0.81768724 0.42221910 0.37843612 1 7 O 0.81760089 0.92268690 0.37429992 1 8 O 0.17094427 0.42733683 0.38052015 1 9 O 0.15036619 0.91221306 0.37646916 1 10 O 0.31768888 0.15711723 0.37951356 1 11 O 0.31777093 0.64845707 0.38021869 1 12 O 0.65133491 0.33820317 0.36942315 2 13 Zn 0.65334500 0.83568872 0.36617764 2 14 Zn 0.98417014 0.33817999 0.36958019 2 15 Zn 0.98202221 0.83575465 0.36632379 2 16 Zn 0.31767593 0.30768929 0.36181418 2 17 Zn 0.31774797 0.83294603 0.36788830 2 18 Zn 0.48504264 0.07892950 0.36662595 2 19 Zn 0.50659089 0.59742513 0.36094820 2 20 Zn 0.15043272 0.07899800 0.36659055 2 21 Zn 0.12891131 0.59734731 0.36098254 2 22 Zn 0.81771975 0.08950337 0.36553789 2 23 Zn 0.81762850 0.58835619 0.36814458 2 24 Zn 0.64850816 0.33555199 0.32532991 1 25 O 0.65093970 0.82787238 0.32282439 1 26 O 0.98711646 0.33640654 0.32546890 1 27 O 0.98457189 0.82784932 0.32291744 1 28 O 0.31770757 0.32924207 0.32141556 1 29 O 0.31765163 0.82860916 0.32469653 1 30 O 0.48412024 0.08221603 0.32259702 1 31 O 0.48349041 0.58217474 0.32074535 1 32 O 0.15110550 0.08238628 0.32259978 1 33 O 0.15199012 0.58216427 0.32077750 1 34 O 0.81789417 0.08441509 0.32200346 1 35 O 0.81777422 0.58136003 0.32391552 1 36 O 0.81774522 0.41305292 0.31061422 2 37 Zn 0.81784890 0.91428283 0.30964571 2 38 Zn 0.14972288 0.41252475 0.30884510 2 39 Zn 0.15104205 0.91315276 0.30977558 2 40 Zn 0.48587161 0.41247338 0.30887939 2 41 Zn 0.48429792 0.91308321 0.30977133 2 42 Zn 0.65017389 0.17055639 0.30935419 2 43 Zn 0.65676178 0.66334972 0.30762313 2 44 Zn 0.31764162 0.16051615 0.30762999 2 45 Zn 0.31772588 0.67021485 0.30740025 2 46 Zn 0.98525677 0.17065343 0.30943559 2 47 Zn 0.97910929 0.66334194 0.30772359 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31777944 0.50023950 0.39188892 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 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 -7.2865 D Electric field for dipole correction = 0.000000 0.000000 0.002014 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.2070 -117981.2122 -117981.2875 0.0446 -5.0803 Dipole moment in unit cell = 0.0000 0.0000 -9.6864 D Electric field for dipole correction = 0.000000 0.000000 0.002677 Ry/Bohr/e siesta: 2 -117984.1969 -117980.9430 -117981.0198 1.6611 -4.0154 Dipole moment in unit cell = 0.0000 0.0000 -7.4061 D Electric field for dipole correction = 0.000000 0.000000 0.002047 Ry/Bohr/e siesta: 3 -117981.1955 -117981.2093 -117981.2555 0.0238 -5.0704 Dipole moment in unit cell = 0.0000 0.0000 -7.4133 D Electric field for dipole correction = 0.000000 0.000000 0.002049 Ry/Bohr/e siesta: 4 -117981.1948 -117981.2087 -117981.2828 0.0233 -5.0690 Dipole moment in unit cell = 0.0000 0.0000 -7.3287 D Electric field for dipole correction = 0.000000 0.000000 0.002026 Ry/Bohr/e siesta: 5 -117981.1932 -117981.2092 -117981.2836 0.0225 -5.0779 Dipole moment in unit cell = 0.0000 0.0000 -7.3055 D Electric field for dipole correction = 0.000000 0.000000 0.002019 Ry/Bohr/e siesta: 6 -117981.1908 -117981.2062 -117981.2817 0.0205 -5.0782 Dipole moment in unit cell = 0.0000 0.0000 -7.3062 D Electric field for dipole correction = 0.000000 0.000000 0.002019 Ry/Bohr/e siesta: 7 -117981.1900 -117981.2024 -117981.2792 0.0160 -5.0774 Dipole moment in unit cell = 0.0000 0.0000 -7.3063 D Electric field for dipole correction = 0.000000 0.000000 0.002019 Ry/Bohr/e siesta: 8 -117981.1906 -117981.1995 -117981.2755 0.0133 -5.0767 Dipole moment in unit cell = 0.0000 0.0000 -7.2960 D Electric field for dipole correction = 0.000000 0.000000 0.002017 Ry/Bohr/e siesta: 9 -117981.1900 -117981.1904 -117981.2659 0.0096 -5.0761 Dipole moment in unit cell = 0.0000 0.0000 -7.3034 D Electric field for dipole correction = 0.000000 0.000000 0.002019 Ry/Bohr/e siesta: 10 -117981.1898 -117981.1899 -117981.2658 0.0082 -5.0754 Dipole moment in unit cell = 0.0000 0.0000 -7.3226 D Electric field for dipole correction = 0.000000 0.000000 0.002024 Ry/Bohr/e siesta: 11 -117981.1897 -117981.1874 -117981.2633 0.0091 -5.0749 Dipole moment in unit cell = 0.0000 0.0000 -7.3296 D Electric field for dipole correction = 0.000000 0.000000 0.002026 Ry/Bohr/e siesta: 12 -117981.1897 -117981.1872 -117981.2627 0.0076 -5.0743 Dipole moment in unit cell = 0.0000 0.0000 -7.3308 D Electric field for dipole correction = 0.000000 0.000000 0.002026 Ry/Bohr/e siesta: 13 -117981.1891 -117981.1864 -117981.2617 0.0028 -5.0763 Dipole moment in unit cell = 0.0000 0.0000 -7.3348 D Electric field for dipole correction = 0.000000 0.000000 0.002027 Ry/Bohr/e siesta: 14 -117981.1892 -117981.1862 -117981.2617 0.0024 -5.0761 Dipole moment in unit cell = 0.0000 0.0000 -7.3321 D Electric field for dipole correction = 0.000000 0.000000 0.002027 Ry/Bohr/e siesta: 15 -117981.1889 -117981.1866 -117981.2619 0.0037 -5.0775 Dipole moment in unit cell = 0.0000 0.0000 -7.3319 D Electric field for dipole correction = 0.000000 0.000000 0.002027 Ry/Bohr/e siesta: 16 -117981.1888 -117981.1866 -117981.2622 0.0038 -5.0774 Dipole moment in unit cell = 0.0000 0.0000 -7.3303 D Electric field for dipole correction = 0.000000 0.000000 0.002026 Ry/Bohr/e siesta: 17 -117981.1886 -117981.1871 -117981.2626 0.0008 -5.0775 Dipole moment in unit cell = 0.0000 0.0000 -7.3313 D Electric field for dipole correction = 0.000000 0.000000 0.002026 Ry/Bohr/e siesta: 18 -117981.1887 -117981.1872 -117981.2629 0.0009 -5.0773 Dipole moment in unit cell = 0.0000 0.0000 -7.3314 D Electric field for dipole correction = 0.000000 0.000000 0.002026 Ry/Bohr/e siesta: 19 -117981.1887 -117981.1873 -117981.2630 0.0008 -5.0773 Dipole moment in unit cell = 0.0000 0.0000 -7.3303 D Electric field for dipole correction = 0.000000 0.000000 0.002026 Ry/Bohr/e siesta: 20 -117981.1887 -117981.1875 -117981.2632 0.0007 -5.0773 Dipole moment in unit cell = 0.0000 0.0000 -7.3296 D Electric field for dipole correction = 0.000000 0.000000 0.002026 Ry/Bohr/e siesta: 21 -117981.1886 -117981.1877 -117981.2634 0.0005 -5.0773 Dipole moment in unit cell = 0.0000 0.0000 -7.3295 D Electric field for dipole correction = 0.000000 0.000000 0.002026 Ry/Bohr/e siesta: 22 -117981.1886 -117981.1878 -117981.2635 0.0004 -5.0773 Dipole moment in unit cell = 0.0000 0.0000 -7.3287 D Electric field for dipole correction = 0.000000 0.000000 0.002026 Ry/Bohr/e siesta: E_KS(eV) = -117981.1879 siesta: Atomic forces (eV/Ang): 1 0.215456 -0.134461 -0.054747 2 -0.052514 0.069697 0.028880 3 -0.091250 -0.014958 0.059275 4 -0.100996 -0.023479 -0.007884 5 0.078667 -0.028004 0.045861 6 0.111819 -0.017797 -0.014257 7 -0.005416 -0.017411 0.069007 8 0.001727 0.010489 0.012860 9 -0.268117 -0.165393 -0.080371 10 0.047236 0.103941 0.015703 11 0.005625 0.057903 -0.104255 12 0.000248 -0.106566 0.039578 13 -0.067650 0.002140 0.037141 14 -0.031695 0.018822 -0.018614 15 0.062329 0.022324 -0.008044 16 0.033723 0.023800 -0.010787 17 0.003079 -0.038027 -0.137329 18 -0.005826 -0.347677 0.037855 19 -0.072619 -0.041613 0.061321 20 -0.103282 0.025444 -0.031205 21 0.078001 -0.096099 0.052956 22 0.091105 0.035014 -0.038979 23 -0.007146 0.046589 0.036794 24 0.003299 0.074922 0.009072 25 0.017112 0.028278 0.072790 26 0.004838 0.045151 -0.004318 27 -0.009877 -0.062607 0.048830 28 -0.004427 0.060021 0.004684 29 0.006469 0.003734 0.176787 30 0.002244 0.074799 -0.036893 31 0.074276 -0.030853 0.030084 32 0.064620 0.064618 0.034292 33 -0.043479 -0.053129 0.038246 34 -0.032375 0.057978 0.046580 35 -0.031219 0.029371 -0.018852 36 -0.011537 -0.009871 0.016959 37 0.002372 -0.018800 0.065339 38 -0.008303 0.024148 0.004772 39 0.041767 0.035161 -0.006441 40 -0.000063 0.011619 -0.015115 41 -0.063540 0.040090 -0.022819 42 0.002852 0.019881 -0.016349 43 0.031883 -0.059617 -0.013459 44 0.005744 -0.008075 -0.001748 45 0.010326 0.045988 -0.045206 46 -0.006298 -0.032728 0.042774 47 -0.031199 0.010232 -0.002235 48 0.006836 0.001471 0.013321 49 -0.000470 -0.004098 0.676357 50 -0.000083 -0.068122 0.259559 51 -0.000844 -0.000439 0.092634 52 0.068193 -0.062001 0.381322 53 0.002241 -0.002956 0.098976 54 -0.066718 -0.070037 0.374278 55 -0.046531 0.123688 0.574690 56 0.028922 -0.019861 0.162590 57 0.041598 0.124111 0.513107 58 -0.030719 -0.030041 0.091340 59 -0.001911 0.027097 0.108438 60 -0.000554 0.045316 0.043516 61 -0.013474 0.032212 0.167648 62 -0.006188 -0.060988 -0.039142 63 0.083910 0.015130 0.075032 64 0.018383 -0.012933 0.014931 65 -0.061852 0.009847 0.079918 66 -0.003680 -0.013270 0.020651 67 -0.000660 -0.041099 -0.099935 68 -0.001465 0.064832 -0.152353 69 -0.046731 -0.076975 -0.109648 70 -0.022107 0.061491 -0.061704 71 0.051327 -0.075464 -0.115101 72 0.026159 0.067925 -0.066094 73 0.001758 -0.000606 -0.054802 74 -0.000661 0.016257 -0.014077 75 -0.005695 0.001099 -0.035243 76 -0.001137 0.015121 0.005298 77 0.008343 0.000861 -0.039057 78 0.006790 0.012832 -0.003885 79 0.000240 0.008184 0.021068 80 0.000348 -0.013593 0.013628 81 0.006423 0.016886 -0.010527 82 0.005807 -0.014636 0.014049 83 -0.003866 0.016982 -0.005506 84 -0.004686 -0.016990 0.021153 85 -0.005415 0.035299 0.101887 86 -0.003099 0.039267 0.077325 87 -0.001889 0.035424 0.093411 88 -0.003672 0.042169 0.078153 89 0.005171 0.033719 0.109548 90 0.003792 0.038625 0.083133 91 -0.007766 -0.027434 -0.101985 92 -0.001154 -0.011316 -0.108372 93 0.000338 -0.029898 -0.100104 94 0.001056 -0.007612 -0.104399 95 0.006506 -0.030106 -0.109902 96 -0.000426 -0.006060 -0.105282 97 0.000182 0.023468 0.155252 98 0.001020 0.019799 0.160107 99 0.001352 0.022899 0.152160 100 0.001274 0.020840 0.159446 101 -0.001017 0.021715 0.151778 102 -0.000685 0.020242 0.159925 103 0.002135 -0.014709 0.013398 104 0.002145 -0.021285 0.015072 105 -0.002885 -0.014513 0.014715 106 -0.001372 -0.019454 0.013626 107 0.001110 -0.013458 0.015919 108 0.000425 -0.018677 0.017302 109 0.001535 -0.170087 -0.168223 110 0.000724 -0.169677 -0.172310 111 -0.001528 -0.169112 -0.168555 112 -0.000742 -0.169042 -0.171874 113 -0.001067 -0.168081 -0.168239 114 -0.000910 -0.170736 -0.171669 115 -0.001706 0.067724 -0.202063 116 -0.001812 0.071772 -0.203563 117 0.000904 0.067341 -0.200797 118 -0.000082 0.070007 -0.204509 119 0.000502 0.065555 -0.204546 120 0.000024 0.071159 -0.203284 121 -0.000590 0.067662 -0.342091 122 -0.000384 0.066156 -0.338801 123 0.000016 0.068585 -0.337024 124 0.000272 0.067113 -0.335669 125 0.000418 0.067028 -0.349997 126 0.000305 0.064848 -0.350144 127 -0.000085 -0.029894 -0.205422 128 -0.000008 -0.030614 -0.207642 129 0.000040 -0.030754 -0.210387 130 -0.000042 -0.031099 -0.209828 131 0.000060 -0.028769 -0.197119 132 -0.000017 -0.028993 -0.196033 133 0.048132 0.399543 0.061935 ---------------------------------------- Tot 0.026316 -0.031199 -1.100778 ---------------------------------------- Max 0.676357 Res 0.104589 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.399543 constrained Stress-tensor-Voigt (kbar): -19.81 -19.00 -9.36 0.00 -0.56 -0.01 (Free)E + p*V (eV/cell) -117928.1350 Target enthalpy (eV/cell) -117981.2636 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.765 1.816 -0.022 1.738 1.746 1.742 -0.097 -0.084 -0.103 0.007 0.004 0.004 0.006 0.008 2 6.751 1.846 -0.027 1.663 1.903 1.624 -0.078 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 3 6.743 1.846 -0.026 1.644 1.896 1.645 -0.074 -0.137 -0.078 0.006 0.006 0.003 0.006 0.007 4 6.748 1.865 -0.033 1.634 1.863 1.669 -0.076 -0.132 -0.074 0.006 0.007 0.006 0.007 0.006 5 6.742 1.846 -0.026 1.644 1.896 1.644 -0.074 -0.137 -0.078 0.006 0.006 0.003 0.006 0.007 6 6.748 1.865 -0.033 1.634 1.862 1.669 -0.076 -0.131 -0.074 0.006 0.007 0.006 0.007 0.006 7 6.762 1.844 -0.028 1.631 1.927 1.654 -0.076 -0.143 -0.075 0.007 0.006 0.004 0.006 0.006 8 6.741 1.846 -0.026 1.634 1.890 1.652 -0.076 -0.135 -0.076 0.007 0.006 0.004 0.006 0.007 9 6.766 1.816 -0.022 1.738 1.746 1.743 -0.097 -0.084 -0.104 0.007 0.004 0.003 0.006 0.008 10 6.750 1.847 -0.027 1.663 1.903 1.624 -0.079 -0.138 -0.072 0.007 0.006 0.004 0.006 0.006 11 6.741 1.867 -0.033 1.659 1.866 1.630 -0.071 -0.132 -0.077 0.006 0.006 0.006 0.007 0.006 12 6.760 1.818 -0.022 1.739 1.742 1.735 -0.104 -0.084 -0.093 0.008 0.007 0.004 0.004 0.006 25 6.795 1.859 -0.041 1.757 1.743 1.747 -0.101 -0.106 -0.098 0.006 0.007 0.006 0.007 0.006 26 6.797 1.859 -0.041 1.750 1.756 1.747 -0.100 -0.108 -0.100 0.006 0.008 0.005 0.008 0.007 27 6.794 1.859 -0.040 1.758 1.742 1.745 -0.101 -0.105 -0.097 0.006 0.007 0.006 0.007 0.006 28 6.796 1.859 -0.041 1.749 1.755 1.747 -0.100 -0.108 -0.100 0.006 0.008 0.006 0.008 0.007 29 6.830 1.859 -0.046 1.783 1.746 1.770 -0.110 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.798 1.858 -0.041 1.757 1.739 1.757 -0.100 -0.105 -0.102 0.006 0.007 0.006 0.008 0.006 31 6.793 1.859 -0.040 1.749 1.755 1.742 -0.100 -0.108 -0.097 0.006 0.008 0.005 0.007 0.006 32 6.822 1.860 -0.045 1.773 1.741 1.775 -0.107 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.794 1.859 -0.040 1.749 1.756 1.743 -0.100 -0.108 -0.097 0.006 0.008 0.005 0.007 0.006 34 6.823 1.860 -0.045 1.774 1.741 1.775 -0.107 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 35 6.793 1.860 -0.040 1.745 1.748 1.753 -0.099 -0.107 -0.099 0.006 0.008 0.005 0.007 0.006 36 6.794 1.859 -0.040 1.744 1.755 1.746 -0.099 -0.107 -0.098 0.006 0.008 0.006 0.007 0.006 49 6.811 1.855 -0.041 1.759 1.753 1.760 -0.102 -0.104 -0.102 0.007 0.007 0.006 0.007 0.006 50 6.819 1.855 -0.041 1.769 1.752 1.763 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 51 6.828 1.854 -0.042 1.771 1.760 1.768 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.817 1.855 -0.041 1.768 1.752 1.761 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.828 1.854 -0.042 1.771 1.760 1.768 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.817 1.855 -0.041 1.768 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.811 1.856 -0.041 1.756 1.757 1.760 -0.101 -0.108 -0.101 0.007 0.008 0.006 0.008 0.007 56 6.826 1.856 -0.043 1.767 1.761 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.811 1.856 -0.041 1.757 1.755 1.761 -0.101 -0.107 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.826 1.856 -0.043 1.767 1.760 1.768 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.826 1.856 -0.043 1.767 1.763 1.766 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.830 1.855 -0.043 1.768 1.762 1.771 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.765 1.749 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.156 0.361 0.221 1.969 1.980 1.970 1.981 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.229 0.213 14 11.134 0.304 0.261 1.954 1.972 1.963 1.972 1.951 0.010 0.009 0.011 0.010 0.011 0.232 0.237 0.235 15 11.155 0.362 0.221 1.969 1.981 1.970 1.981 1.960 0.009 0.007 0.009 0.006 0.009 0.231 0.229 0.213 16 11.133 0.305 0.261 1.954 1.973 1.963 1.973 1.951 0.010 0.009 0.011 0.010 0.011 0.232 0.237 0.235 17 11.152 0.308 0.290 1.979 1.968 1.969 1.982 1.969 0.006 0.008 0.009 0.006 0.004 0.223 0.231 0.200 18 11.143 0.338 0.235 1.957 1.982 1.968 1.976 1.967 0.009 0.006 0.010 0.009 0.009 0.203 0.232 0.242 19 11.148 0.325 0.249 1.951 1.974 1.966 1.975 1.960 0.010 0.009 0.011 0.009 0.010 0.235 0.236 0.230 20 11.154 0.298 0.299 1.971 1.977 1.969 1.970 1.976 0.004 0.007 0.009 0.007 0.006 0.208 0.231 0.221 21 11.148 0.324 0.249 1.951 1.974 1.966 1.975 1.960 0.010 0.009 0.011 0.009 0.010 0.235 0.236 0.230 22 11.153 0.298 0.299 1.971 1.977 1.969 1.970 1.976 0.004 0.007 0.009 0.007 0.006 0.208 0.231 0.221 23 11.132 0.321 0.247 1.955 1.974 1.959 1.974 1.955 0.011 0.009 0.011 0.009 0.011 0.231 0.234 0.230 24 11.165 0.329 0.250 1.965 1.974 1.970 1.976 1.951 0.009 0.008 0.010 0.007 0.009 0.235 0.236 0.236 37 11.204 0.391 0.209 1.977 1.979 1.975 1.978 1.972 0.006 0.005 0.007 0.006 0.006 0.233 0.226 0.235 38 11.180 0.368 0.218 1.973 1.979 1.972 1.979 1.974 0.006 0.006 0.008 0.005 0.007 0.233 0.223 0.229 39 11.166 0.332 0.237 1.976 1.979 1.973 1.978 1.974 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 40 11.191 0.377 0.215 1.974 1.979 1.973 1.979 1.975 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.230 41 11.167 0.332 0.237 1.976 1.979 1.973 1.979 1.974 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 42 11.191 0.376 0.215 1.974 1.979 1.973 1.979 1.975 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.230 43 11.199 0.389 0.209 1.974 1.978 1.974 1.979 1.976 0.006 0.005 0.008 0.005 0.006 0.230 0.223 0.235 44 11.185 0.344 0.236 1.976 1.978 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.234 0.231 0.233 45 11.179 0.340 0.237 1.974 1.979 1.972 1.978 1.975 0.005 0.005 0.007 0.005 0.006 0.228 0.230 0.237 46 11.167 0.334 0.236 1.975 1.978 1.973 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.231 0.227 0.230 47 11.198 0.388 0.209 1.974 1.978 1.974 1.979 1.976 0.006 0.005 0.008 0.005 0.006 0.230 0.223 0.236 48 11.183 0.341 0.237 1.976 1.978 1.972 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.234 0.231 0.233 61 11.166 0.329 0.237 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.227 0.232 62 11.173 0.326 0.241 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.232 0.232 63 11.168 0.327 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 64 11.161 0.318 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.230 0.227 0.232 65 11.169 0.327 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 66 11.161 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.227 0.232 67 11.167 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.227 0.229 68 11.178 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.231 0.231 69 11.179 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.231 0.230 70 11.172 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 71 11.179 0.346 0.229 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.232 0.231 0.229 72 11.172 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.169 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.229 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.038 0.500 0.035 0.206 0.232 0.208 0.115 0.073 0.110 0.138 0.103 0.071 0.106 0.141 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 390 MB siesta: ============================== Begin CG move = 46 ============================== outcoor: Atomic coordinates (fractional): 0.46489361 0.42728820 0.38045174 1 1 O 0.48528081 0.91277593 0.37635201 1 2 O 0.98796618 0.16986783 0.37567465 1 3 O 0.98282031 0.67222135 0.37964944 1 4 O 0.64758904 0.16993366 0.37572083 1 5 O 0.65245776 0.67230254 0.37967988 1 6 O 0.81774685 0.42243386 0.37843975 1 7 O 0.81762825 0.92273748 0.37432356 1 8 O 0.17070852 0.42739720 0.38057065 1 9 O 0.15024779 0.91267728 0.37643142 1 10 O 0.31766080 0.15735347 0.37950550 1 11 O 0.31776872 0.64867240 0.38023644 1 12 O 0.65133723 0.33829283 0.36932058 2 13 Zn 0.65329854 0.83568596 0.36617774 2 14 Zn 0.98426184 0.33829670 0.36946335 2 15 Zn 0.98208748 0.83573823 0.36632539 2 16 Zn 0.31768862 0.30788497 0.36179925 2 17 Zn 0.31773394 0.83334934 0.36790867 2 18 Zn 0.48495116 0.07908606 0.36660267 2 19 Zn 0.50625342 0.59749053 0.36096565 2 20 Zn 0.15050998 0.07906378 0.36657278 2 21 Zn 0.12923655 0.59742461 0.36099781 2 22 Zn 0.81773355 0.08963020 0.36555320 2 23 Zn 0.81762274 0.58859842 0.36814479 2 24 Zn 0.64860047 0.33528692 0.32527626 1 25 O 0.65092150 0.82788016 0.32279803 1 26 O 0.98702201 0.33614283 0.32541399 1 27 O 0.98458705 0.82787230 0.32289791 1 28 O 0.31770418 0.32915487 0.32152459 1 29 O 0.31766379 0.82855884 0.32470940 1 30 O 0.48401571 0.08215315 0.32259100 1 31 O 0.48355563 0.58211240 0.32077051 1 32 O 0.15124564 0.08230971 0.32259670 1 33 O 0.15197773 0.58206454 0.32080492 1 34 O 0.81786314 0.08423084 0.32201886 1 35 O 0.81773952 0.58132647 0.32391506 1 36 O 0.81770569 0.41304629 0.31060682 2 37 Zn 0.81783783 0.91418900 0.30963405 2 38 Zn 0.14984557 0.41250022 0.30886909 2 39 Zn 0.15109372 0.91313374 0.30977434 2 40 Zn 0.48572026 0.41244213 0.30890904 2 41 Zn 0.48424558 0.91306676 0.30977532 2 42 Zn 0.65019961 0.17029269 0.30934687 2 43 Zn 0.65656623 0.66329184 0.30763105 2 44 Zn 0.31766265 0.16058242 0.30753067 2 45 Zn 0.31772138 0.67004070 0.30744081 2 46 Zn 0.98520769 0.17061104 0.30943409 2 47 Zn 0.97925085 0.66330904 0.30772334 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31780676 0.50070731 0.39195771 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 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 -7.3380 D Electric field for dipole correction = 0.000000 0.000000 0.002028 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.1915 -117981.1820 -117981.2577 0.0162 -5.0760 Dipole moment in unit cell = 0.0000 0.0000 -6.8475 D Electric field for dipole correction = 0.000000 0.000000 0.001893 Ry/Bohr/e siesta: 2 -117981.4029 -117981.1803 -117981.2563 0.2659 -5.0710 Dipole moment in unit cell = 0.0000 0.0000 -7.3147 D Electric field for dipole correction = 0.000000 0.000000 0.002022 Ry/Bohr/e siesta: 3 -117981.1913 -117981.1827 -117981.2724 0.0072 -5.0792 Dipole moment in unit cell = 0.0000 0.0000 -7.3190 D Electric field for dipole correction = 0.000000 0.000000 0.002023 Ry/Bohr/e siesta: 4 -117981.1912 -117981.1827 -117981.2584 0.0053 -5.0787 Dipole moment in unit cell = 0.0000 0.0000 -7.3431 D Electric field for dipole correction = 0.000000 0.000000 0.002030 Ry/Bohr/e siesta: 5 -117981.1911 -117981.1834 -117981.2591 0.0036 -5.0766 Dipole moment in unit cell = 0.0000 0.0000 -7.3445 D Electric field for dipole correction = 0.000000 0.000000 0.002030 Ry/Bohr/e siesta: 6 -117981.1908 -117981.1842 -117981.2595 0.0030 -5.0766 Dipole moment in unit cell = 0.0000 0.0000 -7.3383 D Electric field for dipole correction = 0.000000 0.000000 0.002028 Ry/Bohr/e siesta: 7 -117981.1906 -117981.1852 -117981.2608 0.0035 -5.0774 Dipole moment in unit cell = 0.0000 0.0000 -7.3438 D Electric field for dipole correction = 0.000000 0.000000 0.002030 Ry/Bohr/e siesta: 8 -117981.1909 -117981.1868 -117981.2625 0.0020 -5.0771 Dipole moment in unit cell = 0.0000 0.0000 -7.3451 D Electric field for dipole correction = 0.000000 0.000000 0.002030 Ry/Bohr/e siesta: 9 -117981.1910 -117981.1869 -117981.2623 0.0023 -5.0771 Dipole moment in unit cell = 0.0000 0.0000 -7.3385 D Electric field for dipole correction = 0.000000 0.000000 0.002028 Ry/Bohr/e siesta: 10 -117981.1907 -117981.1888 -117981.2641 0.0015 -5.0780 Dipole moment in unit cell = 0.0000 0.0000 -7.3381 D Electric field for dipole correction = 0.000000 0.000000 0.002028 Ry/Bohr/e siesta: 11 -117981.1908 -117981.1894 -117981.2649 0.0016 -5.0776 Dipole moment in unit cell = 0.0000 0.0000 -7.3353 D Electric field for dipole correction = 0.000000 0.000000 0.002027 Ry/Bohr/e siesta: 12 -117981.1908 -117981.1901 -117981.2656 0.0009 -5.0774 Dipole moment in unit cell = 0.0000 0.0000 -7.3352 D Electric field for dipole correction = 0.000000 0.000000 0.002027 Ry/Bohr/e siesta: 13 -117981.1908 -117981.1903 -117981.2660 0.0004 -5.0773 Dipole moment in unit cell = 0.0000 0.0000 -7.3348 D Electric field for dipole correction = 0.000000 0.000000 0.002027 Ry/Bohr/e siesta: E_KS(eV) = -117981.1904 siesta: Atomic forces (eV/Ang): 1 0.143055 -0.093015 -0.048106 2 -0.056762 0.012824 0.037230 3 -0.068334 -0.021262 0.047198 4 -0.078998 -0.008193 -0.013231 5 0.057403 -0.027095 0.036223 6 0.089243 -0.001870 -0.023088 7 -0.010135 -0.044857 0.050749 8 -0.001230 0.006188 0.004941 9 -0.176127 -0.114239 -0.068044 10 0.055040 0.038464 0.028960 11 0.007866 0.055321 -0.101180 12 -0.000948 -0.068526 0.037827 13 -0.043964 -0.011479 0.058568 14 -0.024398 0.022801 -0.017693 15 0.031839 0.000237 0.039302 16 0.026253 0.027439 -0.011126 17 0.000903 -0.023105 -0.059282 18 -0.003115 -0.292939 0.026816 19 -0.047854 -0.013834 0.048916 20 -0.042203 0.019625 -0.029145 21 0.054043 -0.042702 0.038082 22 0.037985 0.026110 -0.027469 23 -0.005930 0.022375 0.034451 24 0.004385 0.020919 0.004275 25 0.003419 0.045421 0.074404 26 0.002001 0.037978 0.006534 27 0.002064 -0.028036 0.053165 28 -0.001661 0.049754 0.011306 29 0.005007 0.015518 0.096923 30 0.000279 0.065524 -0.035574 31 0.071770 -0.018381 0.023814 32 0.047682 0.057075 0.032918 33 -0.050899 -0.034710 0.028211 34 -0.026380 0.056156 0.042271 35 -0.021504 0.036155 -0.020641 36 -0.006637 -0.002770 0.009711 37 0.006442 -0.011729 0.055726 38 -0.004266 0.027619 0.008513 39 0.024510 0.030481 -0.013860 40 -0.004990 0.012664 -0.015889 41 -0.041626 0.034767 -0.044211 42 0.005099 0.016998 -0.017924 43 0.024927 -0.033749 -0.011576 44 0.012833 0.001034 -0.008681 45 0.006752 0.029980 0.020799 46 -0.001454 -0.004953 0.010779 47 -0.022685 -0.016223 -0.005863 48 -0.001830 0.005101 0.016399 49 -0.000103 -0.004323 0.673536 50 0.000051 -0.067347 0.254818 51 0.002816 -0.003259 0.106983 52 0.069431 -0.060274 0.379603 53 -0.001910 -0.005758 0.114863 54 -0.068096 -0.067753 0.373820 55 -0.047932 0.121219 0.572781 56 0.027446 -0.021222 0.164523 57 0.042839 0.122873 0.512885 58 -0.028982 -0.031343 0.092476 59 -0.001805 0.032818 0.085568 60 -0.000794 0.043433 0.060695 61 -0.013167 0.031146 0.165632 62 -0.007036 -0.060763 -0.037845 63 0.090569 0.010144 0.070607 64 0.017960 -0.011074 0.013735 65 -0.068834 0.005180 0.076359 66 -0.002529 -0.011367 0.019120 67 -0.000261 -0.033720 -0.107428 68 -0.001167 0.062893 -0.151089 69 -0.048645 -0.076611 -0.109357 70 -0.022055 0.061555 -0.061628 71 0.052748 -0.075051 -0.113714 72 0.025842 0.067100 -0.065464 73 0.001811 -0.000524 -0.054408 74 -0.000523 0.016256 -0.014103 75 -0.006772 0.001940 -0.033241 76 -0.001285 0.014534 0.005204 77 0.009345 0.001676 -0.036905 78 0.006778 0.012279 -0.003656 79 0.000165 0.007102 0.023243 80 0.000301 -0.013309 0.013537 81 0.006926 0.016744 -0.009824 82 0.005875 -0.014513 0.014367 83 -0.004310 0.016764 -0.004818 84 -0.004710 -0.016760 0.021224 85 -0.005930 0.035432 0.101414 86 -0.003209 0.039166 0.077156 87 -0.001854 0.035358 0.091317 88 -0.003575 0.042189 0.078281 89 0.005654 0.033851 0.109076 90 0.003814 0.038562 0.083171 91 -0.008192 -0.026948 -0.102527 92 -0.001100 -0.011948 -0.108668 93 0.000325 -0.029548 -0.100228 94 0.000977 -0.007725 -0.104578 95 0.006947 -0.029530 -0.110362 96 -0.000397 -0.006699 -0.105517 97 0.000171 0.023515 0.155633 98 0.000992 0.019780 0.160117 99 0.001445 0.022883 0.152412 100 0.001311 0.020832 0.159484 101 -0.001112 0.021698 0.152019 102 -0.000676 0.020233 0.159901 103 0.002154 -0.014802 0.013531 104 0.002156 -0.021264 0.015149 105 -0.002974 -0.014648 0.014888 106 -0.001406 -0.019346 0.013805 107 0.001195 -0.013575 0.016108 108 0.000428 -0.018561 0.017494 109 0.001597 -0.170114 -0.168374 110 0.000747 -0.169582 -0.172265 111 -0.001586 -0.169126 -0.168714 112 -0.000749 -0.168946 -0.171845 113 -0.001070 -0.168119 -0.168304 114 -0.000925 -0.170661 -0.171640 115 -0.001748 0.067752 -0.202087 116 -0.001861 0.071711 -0.203564 117 0.000937 0.067368 -0.200823 118 -0.000046 0.069946 -0.204491 119 0.000504 0.065607 -0.204650 120 0.000034 0.071082 -0.203278 121 -0.000607 0.067633 -0.342088 122 -0.000382 0.066160 -0.338838 123 0.000022 0.068581 -0.337029 124 0.000275 0.067101 -0.335714 125 0.000428 0.067009 -0.349992 126 0.000315 0.064852 -0.350176 127 -0.000086 -0.029893 -0.205382 128 -0.000009 -0.030604 -0.207603 129 0.000040 -0.030756 -0.210344 130 -0.000041 -0.031090 -0.209787 131 0.000061 -0.028768 -0.197078 132 -0.000017 -0.028982 -0.195994 133 0.030991 0.254373 0.031675 ---------------------------------------- Tot 0.030829 -0.057013 -1.124785 ---------------------------------------- Max 0.673536 Res 0.099937 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.292939 constrained Stress-tensor-Voigt (kbar): -19.71 -19.00 -9.38 0.00 -0.51 -0.01 (Free)E + p*V (eV/cell) -117928.2230 Target enthalpy (eV/cell) -117981.2660 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.763 1.816 -0.021 1.737 1.745 1.740 -0.096 -0.084 -0.103 0.007 0.004 0.004 0.006 0.008 2 6.751 1.846 -0.027 1.663 1.904 1.625 -0.078 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 3 6.742 1.846 -0.026 1.643 1.896 1.644 -0.074 -0.137 -0.078 0.006 0.006 0.003 0.006 0.007 4 6.748 1.865 -0.033 1.634 1.863 1.669 -0.077 -0.132 -0.074 0.006 0.007 0.006 0.007 0.006 5 6.741 1.846 -0.026 1.643 1.896 1.643 -0.074 -0.137 -0.078 0.006 0.006 0.003 0.006 0.007 6 6.748 1.865 -0.033 1.634 1.862 1.669 -0.077 -0.131 -0.074 0.006 0.007 0.006 0.007 0.006 7 6.760 1.844 -0.027 1.629 1.926 1.655 -0.076 -0.143 -0.075 0.007 0.006 0.004 0.006 0.006 8 6.740 1.846 -0.025 1.634 1.890 1.652 -0.076 -0.135 -0.076 0.007 0.006 0.004 0.006 0.007 9 6.763 1.816 -0.021 1.737 1.745 1.741 -0.096 -0.084 -0.103 0.007 0.004 0.004 0.006 0.008 10 6.751 1.846 -0.027 1.663 1.904 1.625 -0.078 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.741 1.867 -0.033 1.660 1.867 1.629 -0.071 -0.132 -0.077 0.006 0.006 0.006 0.007 0.006 12 6.761 1.819 -0.022 1.740 1.741 1.735 -0.105 -0.084 -0.093 0.008 0.007 0.004 0.004 0.006 25 6.796 1.859 -0.041 1.758 1.744 1.747 -0.101 -0.106 -0.098 0.006 0.007 0.006 0.007 0.006 26 6.797 1.859 -0.041 1.750 1.756 1.747 -0.100 -0.108 -0.100 0.006 0.008 0.005 0.008 0.007 27 6.795 1.859 -0.040 1.758 1.742 1.746 -0.101 -0.105 -0.097 0.006 0.007 0.006 0.007 0.006 28 6.796 1.859 -0.041 1.749 1.755 1.747 -0.100 -0.108 -0.100 0.006 0.008 0.006 0.008 0.007 29 6.830 1.859 -0.046 1.784 1.746 1.770 -0.110 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.798 1.858 -0.041 1.757 1.739 1.757 -0.100 -0.105 -0.102 0.006 0.007 0.006 0.008 0.006 31 6.793 1.859 -0.040 1.749 1.755 1.743 -0.100 -0.108 -0.098 0.006 0.008 0.005 0.007 0.006 32 6.823 1.860 -0.045 1.773 1.741 1.775 -0.107 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.794 1.859 -0.040 1.749 1.755 1.743 -0.100 -0.108 -0.098 0.006 0.008 0.005 0.007 0.006 34 6.823 1.860 -0.045 1.774 1.741 1.775 -0.107 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 35 6.793 1.860 -0.040 1.746 1.747 1.753 -0.099 -0.107 -0.099 0.006 0.008 0.005 0.007 0.006 36 6.793 1.859 -0.040 1.744 1.755 1.746 -0.099 -0.107 -0.098 0.006 0.008 0.006 0.007 0.006 49 6.811 1.855 -0.041 1.759 1.753 1.760 -0.102 -0.104 -0.102 0.007 0.007 0.006 0.007 0.006 50 6.819 1.855 -0.041 1.769 1.752 1.763 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 51 6.828 1.854 -0.042 1.771 1.760 1.768 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.817 1.855 -0.041 1.768 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.828 1.854 -0.042 1.771 1.760 1.768 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.817 1.855 -0.041 1.768 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.812 1.856 -0.041 1.756 1.757 1.760 -0.101 -0.108 -0.101 0.007 0.008 0.006 0.008 0.007 56 6.826 1.856 -0.043 1.767 1.761 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.811 1.856 -0.041 1.757 1.755 1.761 -0.101 -0.107 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.826 1.856 -0.043 1.767 1.760 1.768 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.827 1.856 -0.043 1.767 1.762 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.830 1.855 -0.043 1.768 1.762 1.771 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.765 1.749 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.156 0.362 0.221 1.969 1.980 1.970 1.981 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.229 0.213 14 11.135 0.306 0.261 1.954 1.972 1.963 1.973 1.951 0.010 0.009 0.011 0.010 0.011 0.232 0.237 0.235 15 11.156 0.362 0.221 1.969 1.980 1.970 1.981 1.960 0.009 0.007 0.009 0.006 0.009 0.231 0.229 0.213 16 11.134 0.306 0.261 1.954 1.973 1.963 1.973 1.951 0.010 0.009 0.011 0.010 0.011 0.232 0.237 0.235 17 11.151 0.307 0.290 1.979 1.968 1.969 1.982 1.969 0.006 0.008 0.009 0.006 0.004 0.223 0.231 0.200 18 11.143 0.339 0.235 1.957 1.982 1.968 1.976 1.967 0.008 0.006 0.010 0.008 0.009 0.203 0.232 0.242 19 11.148 0.324 0.249 1.951 1.974 1.966 1.975 1.960 0.010 0.009 0.011 0.009 0.010 0.235 0.236 0.230 20 11.153 0.297 0.299 1.971 1.977 1.969 1.970 1.976 0.004 0.007 0.009 0.007 0.006 0.208 0.231 0.221 21 11.148 0.324 0.250 1.951 1.974 1.966 1.975 1.960 0.010 0.009 0.011 0.009 0.010 0.235 0.236 0.230 22 11.153 0.297 0.299 1.971 1.977 1.969 1.970 1.976 0.004 0.007 0.009 0.007 0.006 0.208 0.231 0.221 23 11.132 0.321 0.247 1.955 1.974 1.959 1.974 1.955 0.011 0.009 0.011 0.009 0.011 0.231 0.234 0.230 24 11.165 0.329 0.250 1.965 1.974 1.970 1.976 1.950 0.009 0.008 0.010 0.007 0.009 0.235 0.236 0.236 37 11.204 0.390 0.210 1.977 1.979 1.975 1.978 1.972 0.006 0.005 0.007 0.006 0.006 0.233 0.226 0.235 38 11.179 0.367 0.218 1.973 1.979 1.972 1.979 1.974 0.006 0.006 0.008 0.005 0.007 0.233 0.223 0.229 39 11.167 0.332 0.237 1.976 1.979 1.973 1.978 1.974 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 40 11.191 0.377 0.215 1.974 1.979 1.973 1.979 1.975 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.230 41 11.167 0.333 0.236 1.976 1.979 1.973 1.979 1.974 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 42 11.190 0.376 0.215 1.974 1.979 1.973 1.979 1.974 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.230 43 11.198 0.389 0.209 1.974 1.978 1.974 1.979 1.976 0.006 0.005 0.008 0.005 0.006 0.230 0.223 0.235 44 11.185 0.344 0.236 1.976 1.978 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.234 0.231 0.233 45 11.179 0.340 0.237 1.974 1.979 1.972 1.978 1.975 0.005 0.005 0.007 0.005 0.006 0.228 0.230 0.237 46 11.167 0.335 0.236 1.975 1.978 1.973 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.227 0.230 47 11.198 0.388 0.210 1.974 1.978 1.974 1.979 1.976 0.006 0.005 0.008 0.005 0.006 0.230 0.223 0.236 48 11.183 0.341 0.237 1.976 1.978 1.972 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.234 0.231 0.233 61 11.166 0.329 0.237 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.227 0.232 62 11.173 0.326 0.241 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.232 0.232 63 11.168 0.327 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.232 64 11.161 0.318 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.227 0.232 65 11.168 0.327 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.232 66 11.162 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.227 0.232 67 11.167 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.227 0.229 68 11.178 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.231 0.231 69 11.179 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.231 0.230 70 11.172 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 71 11.179 0.346 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.231 0.229 72 11.172 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.169 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.229 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.042 0.504 0.035 0.206 0.232 0.208 0.114 0.073 0.111 0.138 0.103 0.072 0.105 0.141 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 17. Mean atomic displacement = 0.0099 * Maximum dynamic memory allocated = 392 MB siesta: ============================== Begin CG move = 47 ============================== outcoor: Atomic coordinates (fractional): 0.46542043 0.42659593 0.38026554 1 1 O 0.48469800 0.91184669 0.37647366 1 2 O 0.98769586 0.16942596 0.37568327 1 3 O 0.98222394 0.67231033 0.37963958 1 4 O 0.64771977 0.16954763 0.37571346 1 5 O 0.65314978 0.67243730 0.37963181 1 6 O 0.81754866 0.42170439 0.37849972 1 7 O 0.81755998 0.92266189 0.37427825 1 8 O 0.17005855 0.42660850 0.38036860 1 9 O 0.15087292 0.91187821 0.37655312 1 10 O 0.31777465 0.15715210 0.37938773 1 11 O 0.31776728 0.64780575 0.38024810 1 12 O 0.65104060 0.33802992 0.36962435 2 13 Zn 0.65323882 0.83582296 0.36615383 2 14 Zn 0.98427151 0.33804163 0.36977269 2 15 Zn 0.98211815 0.83593190 0.36630698 2 16 Zn 0.31766671 0.30732235 0.36175267 2 17 Zn 0.31774412 0.83078090 0.36789981 2 18 Zn 0.48483482 0.07866263 0.36671931 2 19 Zn 0.50671505 0.59745953 0.36088828 2 20 Zn 0.15069861 0.07867401 0.36666281 2 21 Zn 0.12877384 0.59740473 0.36092749 2 22 Zn 0.81766390 0.08948004 0.36556569 2 23 Zn 0.81766448 0.58818635 0.36815005 2 24 Zn 0.64842033 0.33613016 0.32549377 1 25 O 0.65097475 0.82808116 0.32286470 1 26 O 0.98724322 0.33656123 0.32560581 1 27 O 0.98454273 0.82810755 0.32295596 1 28 O 0.31774483 0.32943557 0.32141481 1 29 O 0.31763893 0.82904570 0.32463350 1 30 O 0.48472130 0.08218574 0.32263612 1 31 O 0.48372853 0.58257716 0.32075931 1 32 O 0.15060020 0.08227861 0.32264123 1 33 O 0.15183002 0.58260616 0.32080126 1 34 O 0.81778871 0.08484329 0.32195739 1 35 O 0.81777175 0.58138431 0.32392908 1 36 O 0.81783525 0.41299349 0.31069769 2 37 Zn 0.81783386 0.91455379 0.30967107 2 38 Zn 0.14973855 0.41272917 0.30879782 2 39 Zn 0.15094710 0.91324825 0.30975580 2 40 Zn 0.48577678 0.41271046 0.30878471 2 41 Zn 0.48439440 0.91320053 0.30974256 2 42 Zn 0.65030841 0.17067826 0.30934745 2 43 Zn 0.65708098 0.66342494 0.30760202 2 44 Zn 0.31766122 0.16060898 0.30777674 2 45 Zn 0.31772162 0.67039490 0.30736613 2 46 Zn 0.98516508 0.17061101 0.30942954 2 47 Zn 0.97892769 0.66341062 0.30774584 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31795224 0.50114030 0.39184899 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 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 -7.2537 D Electric field for dipole correction = 0.000000 0.000000 0.002005 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.2091 -117981.1754 -117981.2510 0.0255 -5.0626 Dipole moment in unit cell = 0.0000 0.0000 -6.5870 D Electric field for dipole correction = 0.000000 0.000000 0.001821 Ry/Bohr/e siesta: 2 -117981.4400 -117981.1968 -117981.2726 0.3382 -5.0867 Dipole moment in unit cell = 0.0000 0.0000 -7.2241 D Electric field for dipole correction = 0.000000 0.000000 0.001997 Ry/Bohr/e siesta: 3 -117981.2079 -117981.1781 -117981.2615 0.0235 -5.0674 Dipole moment in unit cell = 0.0000 0.0000 -7.2251 D Electric field for dipole correction = 0.000000 0.000000 0.001997 Ry/Bohr/e siesta: 4 -117981.2078 -117981.1788 -117981.2546 0.0229 -5.0677 Dipole moment in unit cell = 0.0000 0.0000 -7.3256 D Electric field for dipole correction = 0.000000 0.000000 0.002025 Ry/Bohr/e siesta: 5 -117981.2074 -117981.1889 -117981.2647 0.0128 -5.0660 Dipole moment in unit cell = 0.0000 0.0000 -7.3142 D Electric field for dipole correction = 0.000000 0.000000 0.002022 Ry/Bohr/e siesta: 6 -117981.2070 -117981.1939 -117981.2687 0.0082 -5.0705 Dipole moment in unit cell = 0.0000 0.0000 -7.2910 D Electric field for dipole correction = 0.000000 0.000000 0.002015 Ry/Bohr/e siesta: 7 -117981.2063 -117981.1978 -117981.2732 0.0054 -5.0749 Dipole moment in unit cell = 0.0000 0.0000 -7.3305 D Electric field for dipole correction = 0.000000 0.000000 0.002026 Ry/Bohr/e siesta: 8 -117981.2062 -117981.1996 -117981.2760 0.0039 -5.0712 Dipole moment in unit cell = 0.0000 0.0000 -7.3178 D Electric field for dipole correction = 0.000000 0.000000 0.002023 Ry/Bohr/e siesta: 9 -117981.2059 -117981.2003 -117981.2759 0.0072 -5.0719 Dipole moment in unit cell = 0.0000 0.0000 -7.3072 D Electric field for dipole correction = 0.000000 0.000000 0.002020 Ry/Bohr/e siesta: 10 -117981.2049 -117981.2020 -117981.2777 0.0028 -5.0718 Dipole moment in unit cell = 0.0000 0.0000 -7.3055 D Electric field for dipole correction = 0.000000 0.000000 0.002019 Ry/Bohr/e siesta: 11 -117981.2049 -117981.2022 -117981.2785 0.0025 -5.0718 Dipole moment in unit cell = 0.0000 0.0000 -7.2944 D Electric field for dipole correction = 0.000000 0.000000 0.002016 Ry/Bohr/e siesta: 12 -117981.2054 -117981.2035 -117981.2798 0.0029 -5.0716 Dipole moment in unit cell = 0.0000 0.0000 -7.2847 D Electric field for dipole correction = 0.000000 0.000000 0.002013 Ry/Bohr/e siesta: 13 -117981.2054 -117981.2039 -117981.2798 0.0014 -5.0720 Dipole moment in unit cell = 0.0000 0.0000 -7.2820 D Electric field for dipole correction = 0.000000 0.000000 0.002013 Ry/Bohr/e siesta: 14 -117981.2054 -117981.2041 -117981.2800 0.0015 -5.0720 Dipole moment in unit cell = 0.0000 0.0000 -7.2850 D Electric field for dipole correction = 0.000000 0.000000 0.002014 Ry/Bohr/e siesta: 15 -117981.2054 -117981.2042 -117981.2801 0.0009 -5.0711 Dipole moment in unit cell = 0.0000 0.0000 -7.2807 D Electric field for dipole correction = 0.000000 0.000000 0.002012 Ry/Bohr/e siesta: 16 -117981.2053 -117981.2044 -117981.2802 0.0008 -5.0708 Dipole moment in unit cell = 0.0000 0.0000 -7.2802 D Electric field for dipole correction = 0.000000 0.000000 0.002012 Ry/Bohr/e siesta: 17 -117981.2053 -117981.2045 -117981.2804 0.0004 -5.0703 Dipole moment in unit cell = 0.0000 0.0000 -7.2805 D Electric field for dipole correction = 0.000000 0.000000 0.002012 Ry/Bohr/e siesta: E_KS(eV) = -117981.2046 siesta: Atomic forces (eV/Ang): 1 -0.062421 0.038629 0.048377 2 -0.074127 0.060020 0.000922 3 -0.018794 -0.028838 0.061358 4 0.014669 -0.028881 -0.021066 5 0.021394 -0.037419 0.056818 6 -0.014975 -0.039152 -0.023395 7 0.005403 0.066493 0.071098 8 0.005461 0.010648 0.017665 9 0.090448 0.051116 0.040303 10 0.065996 0.064264 -0.008438 11 -0.009895 0.020985 -0.057216 12 0.001671 0.142002 -0.021479 13 -0.040107 0.012061 -0.036332 14 -0.040145 0.025827 -0.008260 15 0.051945 0.017461 -0.086997 16 0.044511 0.015750 -0.001456 17 -0.000737 0.068955 -0.111518 18 -0.007709 -0.312152 0.033093 19 0.002497 -0.041204 0.093189 20 0.004204 0.014956 -0.003144 21 -0.005591 -0.054238 0.081913 22 0.001703 0.011053 0.014796 23 0.001285 0.026977 -0.000203 24 0.003685 0.018410 -0.002517 25 -0.018564 -0.026442 0.016050 26 0.007525 0.021854 -0.025205 27 0.013206 -0.077945 0.003352 28 -0.010798 0.033890 -0.010271 29 0.001787 0.012393 0.139918 30 0.004572 0.012443 -0.010414 31 -0.000590 -0.014847 0.028680 32 0.022013 0.054510 -0.000553 33 0.026959 -0.032493 0.036504 34 0.003936 0.035280 0.012618 35 -0.020666 -0.005262 0.007656 36 -0.004774 -0.010940 0.017676 37 -0.013964 -0.023454 0.067386 38 -0.012210 0.028482 -0.007050 39 0.011398 0.002886 0.034295 40 0.004870 0.007298 -0.014434 41 -0.018824 0.001052 0.051729 42 -0.003128 0.013955 -0.003058 43 -0.002812 -0.001052 0.008850 44 0.016884 0.001601 0.015293 45 0.011308 0.010952 -0.094793 46 0.004994 -0.033267 0.060112 47 -0.016227 0.065875 0.009298 48 -0.017282 0.028567 -0.005682 49 -0.000585 -0.005093 0.692551 50 -0.000594 -0.068750 0.267177 51 0.001103 0.005994 0.086877 52 0.066808 -0.063559 0.374355 53 0.000539 0.003610 0.076292 54 -0.064882 -0.071950 0.365537 55 -0.047056 0.129499 0.573308 56 0.027856 -0.019462 0.160412 57 0.041752 0.126891 0.511208 58 -0.030394 -0.030183 0.102477 59 -0.001535 0.025534 0.156851 60 0.000177 0.039957 0.035083 61 -0.013104 0.031989 0.167531 62 -0.003571 -0.065591 -0.040167 63 0.077731 0.019319 0.078225 64 0.020401 -0.007392 0.008044 65 -0.055925 0.013648 0.082832 66 -0.007907 -0.009067 0.015387 67 -0.002933 -0.055244 -0.102180 68 -0.002241 0.069722 -0.153926 69 -0.053809 -0.079410 -0.110752 70 -0.023119 0.062443 -0.061988 71 0.060731 -0.078447 -0.117804 72 0.027852 0.071013 -0.067981 73 0.001540 -0.000325 -0.054770 74 -0.001062 0.016462 -0.013878 75 -0.004850 0.000724 -0.036243 76 -0.001238 0.014557 0.008531 77 0.007711 0.000496 -0.040420 78 0.007346 0.012341 -0.001776 79 0.000602 0.010168 0.023062 80 0.000583 -0.014607 0.014851 81 0.007326 0.017467 -0.009792 82 0.005787 -0.015082 0.013956 83 -0.005124 0.017795 -0.004183 84 -0.004914 -0.017733 0.021763 85 -0.005099 0.034699 0.101938 86 -0.003661 0.039935 0.077006 87 -0.002048 0.034216 0.094733 88 -0.004036 0.042863 0.076925 89 0.005008 0.033005 0.109418 90 0.004703 0.039266 0.082171 91 -0.008209 -0.027805 -0.103190 92 -0.001583 -0.010670 -0.108346 93 0.000552 -0.029693 -0.100181 94 0.001283 -0.007424 -0.104323 95 0.006736 -0.030730 -0.111543 96 -0.000225 -0.005424 -0.105459 97 0.000250 0.023745 0.155237 98 0.001109 0.019636 0.160581 99 0.001267 0.023051 0.152023 100 0.001365 0.020663 0.159578 101 -0.000945 0.021909 0.151743 102 -0.000808 0.020048 0.160199 103 0.002089 -0.014717 0.013582 104 0.002097 -0.021360 0.014998 105 -0.002916 -0.014379 0.015101 106 -0.001417 -0.019589 0.013567 107 0.001201 -0.013363 0.016172 108 0.000506 -0.018809 0.017148 109 0.001547 -0.170108 -0.168052 110 0.000791 -0.169583 -0.172496 111 -0.001581 -0.169154 -0.168362 112 -0.000854 -0.168978 -0.171977 113 -0.001027 -0.168110 -0.168144 114 -0.000856 -0.170701 -0.171673 115 -0.001740 0.067568 -0.202018 116 -0.001812 0.071869 -0.203474 117 0.000985 0.067182 -0.200804 118 -0.000046 0.070127 -0.204476 119 0.000452 0.065389 -0.204582 120 -0.000008 0.071345 -0.203309 121 -0.000601 0.067686 -0.342155 122 -0.000407 0.066090 -0.338824 123 0.000012 0.068599 -0.337110 124 0.000261 0.067062 -0.335702 125 0.000438 0.067058 -0.350064 126 0.000348 0.064776 -0.350174 127 -0.000087 -0.029879 -0.205349 128 -0.000014 -0.030607 -0.207568 129 0.000039 -0.030744 -0.210317 130 -0.000043 -0.031093 -0.209749 131 0.000062 -0.028757 -0.197046 132 -0.000010 -0.028988 -0.195958 133 -0.033593 -0.251917 -0.025586 ---------------------------------------- Tot 0.020462 -0.178000 -1.109976 ---------------------------------------- Max 0.692551 Res 0.100105 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.312152 constrained Stress-tensor-Voigt (kbar): -19.59 -18.94 -9.37 0.02 -0.42 -0.00 (Free)E + p*V (eV/cell) -117928.4519 Target enthalpy (eV/cell) -117981.2805 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.759 1.815 -0.020 1.735 1.747 1.735 -0.096 -0.084 -0.101 0.007 0.004 0.003 0.006 0.008 2 6.749 1.847 -0.027 1.662 1.903 1.624 -0.078 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 3 6.742 1.845 -0.026 1.644 1.896 1.644 -0.074 -0.137 -0.078 0.006 0.006 0.003 0.006 0.007 4 6.748 1.865 -0.033 1.634 1.864 1.669 -0.077 -0.132 -0.074 0.006 0.007 0.006 0.007 0.006 5 6.742 1.846 -0.026 1.644 1.896 1.644 -0.074 -0.137 -0.078 0.006 0.006 0.003 0.006 0.007 6 6.748 1.865 -0.033 1.634 1.863 1.669 -0.077 -0.132 -0.074 0.006 0.007 0.006 0.007 0.006 7 6.761 1.844 -0.027 1.630 1.928 1.655 -0.077 -0.143 -0.075 0.007 0.006 0.004 0.006 0.006 8 6.741 1.846 -0.026 1.633 1.892 1.652 -0.076 -0.135 -0.076 0.007 0.006 0.004 0.006 0.007 9 6.758 1.815 -0.020 1.735 1.747 1.733 -0.096 -0.084 -0.100 0.007 0.004 0.003 0.006 0.008 10 6.748 1.847 -0.027 1.662 1.902 1.624 -0.078 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.744 1.866 -0.033 1.660 1.869 1.632 -0.071 -0.132 -0.078 0.006 0.006 0.006 0.007 0.006 12 6.769 1.819 -0.023 1.749 1.743 1.737 -0.108 -0.084 -0.094 0.009 0.007 0.004 0.004 0.006 25 6.793 1.859 -0.040 1.757 1.741 1.745 -0.101 -0.105 -0.097 0.006 0.007 0.006 0.007 0.006 26 6.797 1.859 -0.041 1.750 1.755 1.748 -0.100 -0.108 -0.100 0.006 0.008 0.005 0.008 0.007 27 6.792 1.859 -0.040 1.757 1.740 1.745 -0.101 -0.105 -0.097 0.006 0.007 0.006 0.007 0.006 28 6.796 1.859 -0.041 1.749 1.755 1.747 -0.100 -0.108 -0.100 0.006 0.008 0.006 0.008 0.007 29 6.830 1.859 -0.046 1.783 1.747 1.771 -0.110 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.798 1.858 -0.041 1.757 1.739 1.756 -0.100 -0.105 -0.102 0.006 0.007 0.006 0.008 0.006 31 6.793 1.859 -0.040 1.748 1.755 1.742 -0.099 -0.108 -0.097 0.006 0.008 0.005 0.007 0.006 32 6.822 1.860 -0.045 1.774 1.739 1.775 -0.107 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.794 1.859 -0.040 1.749 1.756 1.742 -0.100 -0.108 -0.097 0.006 0.008 0.005 0.007 0.006 34 6.823 1.860 -0.045 1.775 1.740 1.775 -0.107 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 35 6.794 1.860 -0.041 1.745 1.749 1.753 -0.099 -0.107 -0.099 0.006 0.008 0.005 0.007 0.006 36 6.794 1.859 -0.041 1.744 1.756 1.746 -0.099 -0.107 -0.098 0.006 0.008 0.006 0.007 0.006 49 6.810 1.855 -0.040 1.759 1.753 1.759 -0.102 -0.104 -0.102 0.007 0.007 0.006 0.007 0.006 50 6.819 1.855 -0.041 1.769 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 51 6.829 1.854 -0.042 1.771 1.760 1.768 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.817 1.855 -0.041 1.768 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.829 1.854 -0.043 1.772 1.760 1.768 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.818 1.855 -0.041 1.768 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.811 1.856 -0.041 1.756 1.757 1.760 -0.101 -0.108 -0.101 0.007 0.008 0.006 0.008 0.007 56 6.826 1.856 -0.043 1.767 1.761 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.811 1.856 -0.041 1.757 1.755 1.761 -0.101 -0.107 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.826 1.856 -0.043 1.767 1.760 1.768 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.825 1.856 -0.043 1.766 1.763 1.765 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.831 1.855 -0.043 1.769 1.762 1.772 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.765 1.749 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.154 0.359 0.222 1.969 1.981 1.970 1.981 1.960 0.009 0.007 0.009 0.006 0.009 0.231 0.229 0.213 14 11.134 0.304 0.261 1.954 1.972 1.963 1.972 1.951 0.010 0.009 0.011 0.010 0.011 0.232 0.238 0.235 15 11.154 0.360 0.221 1.969 1.981 1.970 1.981 1.960 0.009 0.007 0.009 0.006 0.009 0.230 0.229 0.213 16 11.134 0.306 0.261 1.954 1.973 1.963 1.972 1.951 0.010 0.009 0.011 0.010 0.011 0.232 0.237 0.235 17 11.151 0.306 0.291 1.979 1.968 1.969 1.982 1.968 0.006 0.008 0.009 0.006 0.004 0.223 0.231 0.200 18 11.145 0.339 0.234 1.957 1.981 1.968 1.977 1.968 0.008 0.006 0.010 0.008 0.009 0.203 0.232 0.243 19 11.148 0.326 0.248 1.951 1.974 1.966 1.975 1.960 0.010 0.009 0.011 0.008 0.010 0.235 0.235 0.230 20 11.153 0.297 0.300 1.971 1.977 1.968 1.970 1.977 0.004 0.007 0.009 0.007 0.006 0.208 0.231 0.220 21 11.148 0.326 0.248 1.951 1.974 1.966 1.975 1.961 0.010 0.009 0.011 0.008 0.010 0.235 0.235 0.230 22 11.153 0.297 0.299 1.971 1.977 1.969 1.970 1.976 0.004 0.007 0.009 0.007 0.006 0.208 0.231 0.220 23 11.131 0.320 0.248 1.955 1.974 1.959 1.974 1.955 0.011 0.009 0.011 0.009 0.011 0.230 0.234 0.230 24 11.165 0.328 0.251 1.965 1.974 1.970 1.976 1.951 0.009 0.008 0.010 0.007 0.009 0.234 0.236 0.236 37 11.206 0.392 0.209 1.977 1.979 1.975 1.978 1.972 0.006 0.005 0.008 0.006 0.006 0.233 0.226 0.236 38 11.180 0.368 0.218 1.973 1.979 1.972 1.979 1.974 0.006 0.006 0.008 0.005 0.007 0.233 0.223 0.229 39 11.167 0.333 0.237 1.976 1.979 1.973 1.978 1.974 0.005 0.005 0.007 0.005 0.006 0.229 0.228 0.231 40 11.190 0.376 0.215 1.974 1.979 1.973 1.979 1.975 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.230 41 11.167 0.333 0.237 1.976 1.979 1.973 1.978 1.974 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 42 11.190 0.375 0.216 1.974 1.979 1.973 1.979 1.975 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.230 43 11.199 0.390 0.209 1.974 1.978 1.974 1.979 1.976 0.006 0.005 0.008 0.005 0.006 0.230 0.223 0.236 44 11.184 0.344 0.236 1.976 1.978 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.230 0.233 45 11.182 0.344 0.235 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.228 0.230 0.237 46 11.168 0.335 0.236 1.975 1.978 1.973 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.227 0.230 47 11.198 0.388 0.210 1.974 1.978 1.974 1.979 1.976 0.006 0.005 0.008 0.005 0.006 0.230 0.223 0.236 48 11.183 0.341 0.238 1.976 1.978 1.972 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.231 0.233 61 11.166 0.329 0.237 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.227 0.232 62 11.174 0.327 0.241 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.232 0.232 63 11.168 0.327 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 64 11.161 0.318 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.227 0.232 65 11.169 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 66 11.161 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.227 0.232 67 11.167 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.227 0.229 68 11.177 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.231 0.231 69 11.179 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.231 0.229 70 11.172 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 71 11.179 0.346 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.233 0.231 0.229 72 11.172 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.169 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.229 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.045 0.508 0.035 0.204 0.232 0.209 0.113 0.073 0.113 0.139 0.104 0.071 0.104 0.140 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 394 MB siesta: ============================== Begin CG move = 48 ============================== outcoor: Atomic coordinates (fractional): 0.46626334 0.42548828 0.37996763 1 1 O 0.48376550 0.91035991 0.37666829 1 2 O 0.98726335 0.16871896 0.37569705 1 3 O 0.98126975 0.67245270 0.37962380 1 4 O 0.64792894 0.16892999 0.37570167 1 5 O 0.65425702 0.67265292 0.37955490 1 6 O 0.81723156 0.42053724 0.37859568 1 7 O 0.81745074 0.92254093 0.37420575 1 8 O 0.16901860 0.42534658 0.38004532 1 9 O 0.15187314 0.91059968 0.37674785 1 10 O 0.31795681 0.15682991 0.37919932 1 11 O 0.31776497 0.64641910 0.38026675 1 12 O 0.65056599 0.33760927 0.37011036 2 13 Zn 0.65314326 0.83604215 0.36611557 2 14 Zn 0.98428698 0.33763351 0.37026763 2 15 Zn 0.98216721 0.83624177 0.36627753 2 16 Zn 0.31763166 0.30642217 0.36167815 2 17 Zn 0.31776043 0.82667140 0.36788563 2 18 Zn 0.48464866 0.07798513 0.36690592 2 19 Zn 0.50745366 0.59740994 0.36076448 2 20 Zn 0.15100042 0.07805037 0.36680684 2 21 Zn 0.12803351 0.59737292 0.36081499 2 22 Zn 0.81755245 0.08923978 0.36558567 2 23 Zn 0.81773125 0.58752703 0.36815847 2 24 Zn 0.64813209 0.33747935 0.32584179 1 25 O 0.65105997 0.82840275 0.32297137 1 26 O 0.98759716 0.33723066 0.32591273 1 27 O 0.98447182 0.82848395 0.32304884 1 28 O 0.31780988 0.32988468 0.32123916 1 29 O 0.31759914 0.82982466 0.32451207 1 30 O 0.48585024 0.08223787 0.32270832 1 31 O 0.48400516 0.58332077 0.32074139 1 32 O 0.14956750 0.08222884 0.32271247 1 33 O 0.15159367 0.58347274 0.32079541 1 34 O 0.81766963 0.08582322 0.32185904 1 35 O 0.81782331 0.58147687 0.32395151 1 36 O 0.81804254 0.41290901 0.31084308 2 37 Zn 0.81782750 0.91513745 0.30973030 2 38 Zn 0.14956733 0.41309547 0.30868379 2 39 Zn 0.15071252 0.91343145 0.30972613 2 40 Zn 0.48586723 0.41313981 0.30858578 2 41 Zn 0.48463250 0.91341455 0.30969014 2 42 Zn 0.65048249 0.17129515 0.30934837 2 43 Zn 0.65790457 0.66363790 0.30755557 2 44 Zn 0.31765892 0.16065146 0.30817044 2 45 Zn 0.31772201 0.67096162 0.30724664 2 46 Zn 0.98509691 0.17061096 0.30942227 2 47 Zn 0.97841062 0.66357314 0.30778183 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31818500 0.50183308 0.39167505 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 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 -7.0721 D Electric field for dipole correction = 0.000000 0.000000 0.001955 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.1683 -117981.1187 -117981.1946 0.0613 -5.0526 Dipole moment in unit cell = 0.0000 0.0000 -7.8631 D Electric field for dipole correction = 0.000000 0.000000 0.002173 Ry/Bohr/e siesta: 2 -117981.7139 -117981.1169 -117981.1946 1.3603 -4.8470 Dipole moment in unit cell = 0.0000 0.0000 -7.1175 D Electric field for dipole correction = 0.000000 0.000000 0.001967 Ry/Bohr/e siesta: 3 -117981.1665 -117981.1212 -117981.1649 0.0568 -5.0513 Dipole moment in unit cell = 0.0000 0.0000 -7.1486 D Electric field for dipole correction = 0.000000 0.000000 0.001976 Ry/Bohr/e siesta: 4 -117981.1663 -117981.1232 -117981.1990 0.0526 -5.0502 Dipole moment in unit cell = 0.0000 0.0000 -7.1597 D Electric field for dipole correction = 0.000000 0.000000 0.001979 Ry/Bohr/e siesta: 5 -117981.1625 -117981.1328 -117981.2078 0.0349 -5.0591 Dipole moment in unit cell = 0.0000 0.0000 -7.1946 D Electric field for dipole correction = 0.000000 0.000000 0.001989 Ry/Bohr/e siesta: 6 -117981.1643 -117981.1402 -117981.2164 0.0196 -5.0638 Dipole moment in unit cell = 0.0000 0.0000 -7.3073 D Electric field for dipole correction = 0.000000 0.000000 0.002020 Ry/Bohr/e siesta: 7 -117981.1646 -117981.1452 -117981.2220 0.0121 -5.0574 Dipole moment in unit cell = 0.0000 0.0000 -7.3008 D Electric field for dipole correction = 0.000000 0.000000 0.002018 Ry/Bohr/e siesta: 8 -117981.1644 -117981.1473 -117981.2220 0.0086 -5.0595 Dipole moment in unit cell = 0.0000 0.0000 -7.2435 D Electric field for dipole correction = 0.000000 0.000000 0.002002 Ry/Bohr/e siesta: 9 -117981.1617 -117981.1505 -117981.2255 0.0073 -5.0640 Dipole moment in unit cell = 0.0000 0.0000 -7.2640 D Electric field for dipole correction = 0.000000 0.000000 0.002008 Ry/Bohr/e siesta: 10 -117981.1605 -117981.1526 -117981.2292 0.0049 -5.0590 Dipole moment in unit cell = 0.0000 0.0000 -7.2458 D Electric field for dipole correction = 0.000000 0.000000 0.002003 Ry/Bohr/e siesta: 11 -117981.1601 -117981.1531 -117981.2295 0.0053 -5.0606 Dipole moment in unit cell = 0.0000 0.0000 -7.2076 D Electric field for dipole correction = 0.000000 0.000000 0.001992 Ry/Bohr/e siesta: 12 -117981.1599 -117981.1546 -117981.2314 0.0022 -5.0631 Dipole moment in unit cell = 0.0000 0.0000 -7.2067 D Electric field for dipole correction = 0.000000 0.000000 0.001992 Ry/Bohr/e siesta: 13 -117981.1603 -117981.1558 -117981.2328 0.0048 -5.0617 Dipole moment in unit cell = 0.0000 0.0000 -7.1907 D Electric field for dipole correction = 0.000000 0.000000 0.001988 Ry/Bohr/e siesta: 14 -117981.1603 -117981.1566 -117981.2331 0.0021 -5.0620 Dipole moment in unit cell = 0.0000 0.0000 -7.1947 D Electric field for dipole correction = 0.000000 0.000000 0.001989 Ry/Bohr/e siesta: 15 -117981.1603 -117981.1566 -117981.2331 0.0020 -5.0615 Dipole moment in unit cell = 0.0000 0.0000 -7.1917 D Electric field for dipole correction = 0.000000 0.000000 0.001988 Ry/Bohr/e siesta: 16 -117981.1602 -117981.1576 -117981.2339 0.0020 -5.0600 Dipole moment in unit cell = 0.0000 0.0000 -7.1935 D Electric field for dipole correction = 0.000000 0.000000 0.001988 Ry/Bohr/e siesta: 17 -117981.1603 -117981.1579 -117981.2343 0.0016 -5.0593 Dipole moment in unit cell = 0.0000 0.0000 -7.1924 D Electric field for dipole correction = 0.000000 0.000000 0.001988 Ry/Bohr/e siesta: 18 -117981.1603 -117981.1583 -117981.2347 0.0007 -5.0589 Dipole moment in unit cell = 0.0000 0.0000 -7.1955 D Electric field for dipole correction = 0.000000 0.000000 0.001989 Ry/Bohr/e siesta: 19 -117981.1602 -117981.1585 -117981.2350 0.0006 -5.0587 Dipole moment in unit cell = 0.0000 0.0000 -7.1943 D Electric field for dipole correction = 0.000000 0.000000 0.001989 Ry/Bohr/e siesta: 20 -117981.1602 -117981.1589 -117981.2354 0.0005 -5.0592 Dipole moment in unit cell = 0.0000 0.0000 -7.1937 D Electric field for dipole correction = 0.000000 0.000000 0.001988 Ry/Bohr/e siesta: 21 -117981.1602 -117981.1590 -117981.2355 0.0005 -5.0592 Dipole moment in unit cell = 0.0000 0.0000 -7.1938 D Electric field for dipole correction = 0.000000 0.000000 0.001988 Ry/Bohr/e siesta: 22 -117981.1602 -117981.1591 -117981.2356 0.0006 -5.0592 Dipole moment in unit cell = 0.0000 0.0000 -7.1942 D Electric field for dipole correction = 0.000000 0.000000 0.001988 Ry/Bohr/e siesta: 23 -117981.1601 -117981.1594 -117981.2359 0.0004 -5.0594 Dipole moment in unit cell = 0.0000 0.0000 -7.1951 D Electric field for dipole correction = 0.000000 0.000000 0.001989 Ry/Bohr/e siesta: E_KS(eV) = -117981.1593 siesta: Atomic forces (eV/Ang): 1 -0.409184 0.253599 0.213847 2 -0.094424 0.129444 -0.056273 3 0.059625 -0.038542 0.084137 4 0.157493 -0.065286 -0.033946 5 -0.035483 -0.050871 0.090452 6 -0.173326 -0.105301 -0.025508 7 0.031521 0.248457 0.105249 8 0.016868 0.021385 0.038315 9 0.512993 0.308654 0.223458 10 0.076742 0.102824 -0.067018 11 -0.039016 -0.034346 0.011053 12 0.003044 0.516712 -0.128302 13 -0.028407 0.034475 -0.255493 14 -0.072633 0.024180 0.010422 15 0.070495 0.030162 -0.279382 16 0.091753 0.001556 0.024435 17 -0.003960 0.166627 -0.199912 18 -0.016784 0.326084 0.033214 19 0.081701 -0.097036 0.104529 20 0.105875 0.001693 0.029993 21 -0.105095 -0.077793 0.130167 22 -0.083082 -0.018181 0.077557 23 0.011551 0.045559 -0.058128 24 -0.000636 -0.004091 -0.008160 25 -0.040660 -0.153218 -0.094859 26 0.016437 -0.002639 -0.077215 27 0.024210 -0.156126 -0.085865 28 -0.025556 0.008189 -0.047299 29 -0.003212 0.004735 0.213775 30 0.012718 -0.071015 0.033699 31 -0.118377 -0.014625 0.035677 32 -0.019958 0.056089 -0.053844 33 0.153021 -0.035595 0.051726 34 0.055967 0.009575 -0.033141 35 -0.019920 -0.079257 0.056948 36 -0.002814 -0.025592 0.034072 37 -0.035240 -0.047670 0.082427 38 -0.021133 0.060173 -0.025819 39 0.000337 -0.047544 0.144770 40 0.020808 -0.001907 -0.007488 41 0.004760 -0.049840 0.177201 42 -0.014978 0.010405 0.021910 43 -0.042642 0.016871 0.038906 44 0.030677 0.024863 0.041593 45 0.018591 -0.017516 -0.132263 46 0.014361 -0.090250 0.142167 47 -0.004130 0.197231 0.032669 48 -0.032857 0.054036 -0.028947 49 -0.001509 -0.006069 0.722341 50 -0.001508 -0.070832 0.287327 51 -0.001876 0.022172 0.051585 52 0.062404 -0.069144 0.365428 53 0.004785 0.020332 0.009216 54 -0.059658 -0.079212 0.351213 55 -0.045962 0.142667 0.573198 56 0.027896 -0.016217 0.153719 57 0.040405 0.132933 0.507642 58 -0.032501 -0.027777 0.118455 59 -0.001218 0.012732 0.262821 60 0.001837 0.034248 -0.009515 61 -0.013118 0.033795 0.170889 62 0.002080 -0.073515 -0.044194 63 0.057621 0.034152 0.090745 64 0.024395 -0.001496 -0.001268 65 -0.035639 0.027253 0.093242 66 -0.016703 -0.005629 0.009464 67 -0.007337 -0.089156 -0.093613 68 -0.004007 0.080979 -0.158252 69 -0.062283 -0.084116 -0.113131 70 -0.024828 0.064034 -0.062826 71 0.073848 -0.084230 -0.124815 72 0.031099 0.077508 -0.072259 73 0.001172 -0.000516 -0.055294 74 -0.001881 0.016862 -0.013729 75 -0.002055 -0.001365 -0.040769 76 -0.001659 0.014719 0.014147 77 0.005322 -0.001356 -0.045731 78 0.008679 0.012570 0.001482 79 0.001234 0.015083 0.023127 80 0.001022 -0.016740 0.017254 81 0.008429 0.018592 -0.009923 82 0.005942 -0.015884 0.013407 83 -0.006799 0.019440 -0.003406 84 -0.005488 -0.019150 0.022690 85 -0.003861 0.033539 0.102747 86 -0.004489 0.041119 0.076741 87 -0.002360 0.032476 0.100069 88 -0.004789 0.043998 0.074403 89 0.004078 0.031646 0.109972 90 0.006265 0.040333 0.080566 91 -0.008208 -0.029081 -0.104358 92 -0.002408 -0.008595 -0.107933 93 0.000911 -0.029844 -0.099905 94 0.001797 -0.007001 -0.103953 95 0.006369 -0.032597 -0.113539 96 0.000083 -0.003383 -0.105473 97 0.000318 0.024112 0.154817 98 0.001264 0.019384 0.161461 99 0.001022 0.023360 0.151586 100 0.001516 0.020419 0.159861 101 -0.000809 0.022258 0.151489 102 -0.001105 0.019852 0.160754 103 0.001998 -0.014608 0.013877 104 0.001969 -0.021480 0.014916 105 -0.002873 -0.014052 0.015580 106 -0.001428 -0.019975 0.013373 107 0.001231 -0.013131 0.016445 108 0.000647 -0.019219 0.016792 109 0.001476 -0.170113 -0.167716 110 0.000873 -0.169570 -0.172974 111 -0.001578 -0.169201 -0.167978 112 -0.001037 -0.169019 -0.172305 113 -0.000953 -0.168080 -0.168013 114 -0.000749 -0.170745 -0.171795 115 -0.001732 0.067251 -0.202021 116 -0.001728 0.072084 -0.203403 117 0.001058 0.066866 -0.200887 118 -0.000052 0.070388 -0.204530 119 0.000371 0.065020 -0.204573 120 -0.000082 0.071742 -0.203472 121 -0.000563 0.067795 -0.342230 122 -0.000426 0.065971 -0.338795 123 -0.000006 0.068659 -0.337231 124 0.000236 0.066993 -0.335694 125 0.000430 0.067154 -0.350170 126 0.000395 0.064669 -0.350164 127 -0.000084 -0.029850 -0.205292 128 -0.000020 -0.030614 -0.207508 129 0.000037 -0.030720 -0.210277 130 -0.000048 -0.031097 -0.209687 131 0.000061 -0.028736 -0.196993 132 0.000001 -0.029001 -0.195898 133 -0.120083 -1.092948 -0.083564 ---------------------------------------- Tot 0.033118 0.151425 -1.066712 ---------------------------------------- Max 1.092948 Res 0.131721 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.092948 constrained Stress-tensor-Voigt (kbar): -19.46 -18.83 -9.35 0.04 -0.29 0.01 (Free)E + p*V (eV/cell) -117928.6870 Target enthalpy (eV/cell) -117981.2359 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.753 1.814 -0.019 1.732 1.749 1.726 -0.095 -0.084 -0.098 0.007 0.004 0.003 0.006 0.008 2 6.744 1.847 -0.026 1.660 1.900 1.622 -0.078 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 3 6.743 1.845 -0.026 1.644 1.896 1.645 -0.075 -0.137 -0.078 0.006 0.006 0.003 0.006 0.007 4 6.748 1.865 -0.033 1.633 1.864 1.669 -0.077 -0.132 -0.074 0.006 0.007 0.006 0.007 0.006 5 6.744 1.845 -0.026 1.644 1.898 1.645 -0.075 -0.137 -0.078 0.006 0.006 0.003 0.006 0.007 6 6.748 1.865 -0.033 1.633 1.865 1.669 -0.077 -0.132 -0.074 0.006 0.007 0.006 0.007 0.006 7 6.764 1.843 -0.027 1.630 1.932 1.655 -0.077 -0.144 -0.075 0.007 0.006 0.003 0.006 0.006 8 6.742 1.846 -0.026 1.632 1.894 1.653 -0.076 -0.135 -0.076 0.007 0.006 0.004 0.006 0.007 9 6.749 1.813 -0.019 1.730 1.749 1.721 -0.094 -0.084 -0.097 0.006 0.004 0.003 0.006 0.008 10 6.744 1.848 -0.026 1.660 1.899 1.623 -0.078 -0.138 -0.073 0.006 0.006 0.004 0.006 0.006 11 6.750 1.865 -0.033 1.661 1.873 1.636 -0.071 -0.133 -0.078 0.006 0.006 0.006 0.007 0.007 12 6.784 1.820 -0.026 1.765 1.746 1.741 -0.113 -0.085 -0.095 0.009 0.008 0.004 0.004 0.006 25 6.788 1.859 -0.039 1.756 1.738 1.743 -0.101 -0.104 -0.096 0.006 0.007 0.006 0.007 0.006 26 6.797 1.859 -0.041 1.750 1.754 1.748 -0.100 -0.108 -0.100 0.006 0.008 0.005 0.008 0.007 27 6.787 1.859 -0.039 1.756 1.737 1.742 -0.101 -0.104 -0.096 0.006 0.007 0.006 0.007 0.006 28 6.796 1.859 -0.041 1.750 1.754 1.748 -0.100 -0.108 -0.100 0.006 0.008 0.005 0.008 0.007 29 6.830 1.859 -0.046 1.779 1.749 1.771 -0.110 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.797 1.858 -0.040 1.757 1.739 1.755 -0.099 -0.105 -0.102 0.006 0.007 0.006 0.008 0.007 31 6.792 1.859 -0.040 1.747 1.756 1.740 -0.099 -0.108 -0.097 0.006 0.007 0.005 0.007 0.006 32 6.821 1.860 -0.045 1.776 1.737 1.774 -0.108 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.794 1.859 -0.040 1.749 1.757 1.741 -0.100 -0.108 -0.097 0.006 0.008 0.005 0.007 0.006 34 6.823 1.860 -0.045 1.777 1.738 1.774 -0.108 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 35 6.795 1.860 -0.041 1.744 1.752 1.753 -0.099 -0.108 -0.099 0.006 0.008 0.005 0.007 0.006 36 6.796 1.859 -0.041 1.744 1.757 1.747 -0.099 -0.108 -0.098 0.007 0.008 0.006 0.007 0.006 49 6.809 1.855 -0.040 1.758 1.753 1.758 -0.101 -0.105 -0.102 0.007 0.007 0.006 0.007 0.006 50 6.818 1.855 -0.041 1.769 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 51 6.830 1.854 -0.043 1.772 1.759 1.769 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.818 1.855 -0.041 1.768 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.831 1.854 -0.043 1.773 1.760 1.770 -0.107 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 54 6.818 1.855 -0.042 1.769 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.811 1.856 -0.041 1.756 1.756 1.760 -0.101 -0.108 -0.101 0.007 0.008 0.006 0.008 0.007 56 6.826 1.856 -0.043 1.768 1.761 1.768 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.811 1.856 -0.041 1.756 1.755 1.761 -0.101 -0.107 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.825 1.856 -0.043 1.767 1.760 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.822 1.856 -0.042 1.763 1.763 1.763 -0.104 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 60 6.832 1.855 -0.044 1.770 1.762 1.772 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.765 1.749 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.149 0.355 0.223 1.968 1.981 1.969 1.981 1.959 0.009 0.007 0.009 0.006 0.009 0.230 0.230 0.213 14 11.133 0.303 0.262 1.955 1.973 1.963 1.972 1.950 0.010 0.009 0.011 0.010 0.011 0.232 0.238 0.235 15 11.150 0.357 0.222 1.968 1.981 1.969 1.982 1.959 0.009 0.007 0.009 0.006 0.009 0.230 0.229 0.213 16 11.135 0.306 0.261 1.955 1.973 1.963 1.972 1.950 0.010 0.009 0.011 0.010 0.011 0.232 0.238 0.235 17 11.150 0.305 0.291 1.979 1.967 1.970 1.982 1.968 0.007 0.007 0.009 0.006 0.004 0.223 0.232 0.200 18 11.149 0.340 0.233 1.957 1.981 1.969 1.977 1.970 0.008 0.006 0.010 0.008 0.009 0.204 0.233 0.244 19 11.148 0.328 0.246 1.951 1.974 1.966 1.975 1.961 0.010 0.009 0.011 0.008 0.010 0.234 0.235 0.229 20 11.154 0.298 0.300 1.971 1.977 1.968 1.971 1.977 0.004 0.007 0.009 0.007 0.006 0.208 0.232 0.218 21 11.149 0.329 0.246 1.951 1.974 1.966 1.975 1.961 0.010 0.009 0.010 0.008 0.010 0.235 0.235 0.229 22 11.154 0.298 0.300 1.971 1.977 1.968 1.970 1.977 0.004 0.007 0.009 0.007 0.006 0.209 0.232 0.218 23 11.129 0.317 0.249 1.955 1.974 1.960 1.974 1.954 0.011 0.009 0.011 0.009 0.011 0.230 0.235 0.230 24 11.164 0.327 0.251 1.965 1.973 1.970 1.977 1.951 0.009 0.008 0.010 0.007 0.009 0.234 0.236 0.237 37 11.209 0.396 0.208 1.977 1.979 1.975 1.978 1.972 0.006 0.005 0.008 0.006 0.006 0.233 0.225 0.237 38 11.182 0.370 0.217 1.973 1.979 1.972 1.979 1.974 0.006 0.006 0.008 0.005 0.007 0.233 0.223 0.229 39 11.169 0.335 0.236 1.976 1.979 1.973 1.978 1.974 0.005 0.005 0.007 0.005 0.006 0.229 0.228 0.232 40 11.189 0.374 0.216 1.974 1.979 1.972 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.230 41 11.167 0.334 0.237 1.976 1.979 1.973 1.978 1.974 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.232 42 11.189 0.375 0.216 1.974 1.979 1.972 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.230 43 11.200 0.391 0.208 1.974 1.978 1.974 1.979 1.976 0.006 0.006 0.008 0.005 0.006 0.231 0.223 0.236 44 11.184 0.343 0.237 1.976 1.978 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.230 0.233 45 11.186 0.351 0.231 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.229 0.230 0.237 46 11.169 0.336 0.235 1.976 1.978 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.232 0.227 0.230 47 11.198 0.387 0.210 1.974 1.978 1.974 1.979 1.976 0.006 0.005 0.008 0.005 0.006 0.231 0.223 0.236 48 11.183 0.340 0.238 1.975 1.978 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.231 0.233 61 11.166 0.329 0.237 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.226 0.232 62 11.174 0.327 0.241 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.232 0.232 63 11.168 0.328 0.238 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 64 11.160 0.317 0.244 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.227 0.231 65 11.169 0.328 0.238 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 66 11.161 0.318 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.227 0.232 67 11.167 0.334 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.227 0.228 68 11.177 0.342 0.232 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.231 0.231 69 11.179 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.233 0.231 0.229 70 11.173 0.342 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 71 11.179 0.346 0.229 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.006 0.005 0.006 0.233 0.231 0.229 72 11.172 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.169 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.229 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.049 0.514 0.034 0.202 0.232 0.211 0.110 0.073 0.116 0.140 0.105 0.070 0.103 0.138 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 398 MB siesta: ============================== Begin CG move = 49 ============================== outcoor: Atomic coordinates (fractional): 0.46543617 0.42657523 0.38025998 1 1 O 0.48468058 0.91181891 0.37647729 1 2 O 0.98768778 0.16941275 0.37568352 1 3 O 0.98220611 0.67231299 0.37963928 1 4 O 0.64772368 0.16953610 0.37571324 1 5 O 0.65317047 0.67244133 0.37963037 1 6 O 0.81754274 0.42168258 0.37850152 1 7 O 0.81755794 0.92265963 0.37427689 1 8 O 0.17003912 0.42658493 0.38036256 1 9 O 0.15089161 0.91185432 0.37655676 1 10 O 0.31777805 0.15714609 0.37938421 1 11 O 0.31776724 0.64777984 0.38024844 1 12 O 0.65103173 0.33802206 0.36963343 2 13 Zn 0.65323703 0.83582705 0.36615311 2 14 Zn 0.98427180 0.33803401 0.36978194 2 15 Zn 0.98211906 0.83593768 0.36630643 2 16 Zn 0.31766606 0.30730553 0.36175128 2 17 Zn 0.31774443 0.83070413 0.36789955 2 18 Zn 0.48483134 0.07864997 0.36672279 2 19 Zn 0.50672885 0.59745861 0.36088597 2 20 Zn 0.15070425 0.07866236 0.36666550 2 21 Zn 0.12876001 0.59740413 0.36092539 2 22 Zn 0.81766182 0.08947555 0.36556606 2 23 Zn 0.81766572 0.58817403 0.36815021 2 24 Zn 0.64841494 0.33615537 0.32550027 1 25 O 0.65097635 0.82808717 0.32286669 1 26 O 0.98724983 0.33657373 0.32561154 1 27 O 0.98454141 0.82811458 0.32295769 1 28 O 0.31774605 0.32944396 0.32141153 1 29 O 0.31763818 0.82906025 0.32463124 1 30 O 0.48474239 0.08218671 0.32263747 1 31 O 0.48373370 0.58259105 0.32075897 1 32 O 0.15058091 0.08227768 0.32264256 1 33 O 0.15182560 0.58262235 0.32080115 1 34 O 0.81778649 0.08486160 0.32195555 1 35 O 0.81777271 0.58138604 0.32392950 1 36 O 0.81783912 0.41299191 0.31070041 2 37 Zn 0.81783374 0.91456469 0.30967218 2 38 Zn 0.14973535 0.41273601 0.30879569 2 39 Zn 0.15094272 0.91325167 0.30975524 2 40 Zn 0.48577847 0.41271849 0.30878099 2 41 Zn 0.48439885 0.91320452 0.30974158 2 42 Zn 0.65031166 0.17068978 0.30934746 2 43 Zn 0.65709636 0.66342892 0.30760115 2 44 Zn 0.31766118 0.16060977 0.30778409 2 45 Zn 0.31772163 0.67040549 0.30736390 2 46 Zn 0.98516381 0.17061101 0.30942941 2 47 Zn 0.97891803 0.66341365 0.30774651 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31795659 0.50115324 0.39184574 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 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 -7.2876 D Electric field for dipole correction = 0.000000 0.000000 0.002014 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.2125 -117981.2396 -117981.3161 0.0265 -5.0854 Dipole moment in unit cell = 0.0000 0.0000 -9.5198 D Electric field for dipole correction = 0.000000 0.000000 0.002631 Ry/Bohr/e siesta: 2 -117981.9153 -117981.1235 -117981.2009 1.0633 -4.5414 Dipole moment in unit cell = 0.0000 0.0000 -7.3930 D Electric field for dipole correction = 0.000000 0.000000 0.002043 Ry/Bohr/e siesta: 3 -117981.2106 -117981.2367 -117981.3149 0.0246 -5.0732 Dipole moment in unit cell = 0.0000 0.0000 -7.4234 D Electric field for dipole correction = 0.000000 0.000000 0.002052 Ry/Bohr/e siesta: 4 -117981.2103 -117981.2351 -117981.3101 0.0234 -5.0686 Dipole moment in unit cell = 0.0000 0.0000 -7.3516 D Electric field for dipole correction = 0.000000 0.000000 0.002032 Ry/Bohr/e siesta: 5 -117981.2075 -117981.2331 -117981.3076 0.0205 -5.0733 Dipole moment in unit cell = 0.0000 0.0000 -7.2594 D Electric field for dipole correction = 0.000000 0.000000 0.002007 Ry/Bohr/e siesta: 6 -117981.2061 -117981.2270 -117981.3029 0.0143 -5.0756 Dipole moment in unit cell = 0.0000 0.0000 -7.3076 D Electric field for dipole correction = 0.000000 0.000000 0.002020 Ry/Bohr/e siesta: 7 -117981.2081 -117981.2149 -117981.2926 0.0079 -5.0624 Dipole moment in unit cell = 0.0000 0.0000 -7.2697 D Electric field for dipole correction = 0.000000 0.000000 0.002009 Ry/Bohr/e siesta: 8 -117981.2083 -117981.2124 -117981.2875 0.0067 -5.0647 Dipole moment in unit cell = 0.0000 0.0000 -7.2338 D Electric field for dipole correction = 0.000000 0.000000 0.001999 Ry/Bohr/e siesta: 9 -117981.2072 -117981.2077 -117981.2831 0.0048 -5.0683 Dipole moment in unit cell = 0.0000 0.0000 -7.2337 D Electric field for dipole correction = 0.000000 0.000000 0.001999 Ry/Bohr/e siesta: 10 -117981.2071 -117981.2072 -117981.2830 0.0056 -5.0686 Dipole moment in unit cell = 0.0000 0.0000 -7.2413 D Electric field for dipole correction = 0.000000 0.000000 0.002002 Ry/Bohr/e siesta: 11 -117981.2068 -117981.2049 -117981.2807 0.0045 -5.0691 Dipole moment in unit cell = 0.0000 0.0000 -7.2566 D Electric field for dipole correction = 0.000000 0.000000 0.002006 Ry/Bohr/e siesta: 12 -117981.2065 -117981.2043 -117981.2798 0.0044 -5.0685 Dipole moment in unit cell = 0.0000 0.0000 -7.2742 D Electric field for dipole correction = 0.000000 0.000000 0.002011 Ry/Bohr/e siesta: 13 -117981.2056 -117981.2034 -117981.2788 0.0023 -5.0677 Dipole moment in unit cell = 0.0000 0.0000 -7.2922 D Electric field for dipole correction = 0.000000 0.000000 0.002016 Ry/Bohr/e siesta: 14 -117981.2056 -117981.2033 -117981.2792 0.0022 -5.0667 Dipole moment in unit cell = 0.0000 0.0000 -7.2871 D Electric field for dipole correction = 0.000000 0.000000 0.002014 Ry/Bohr/e siesta: 15 -117981.2055 -117981.2034 -117981.2792 0.0019 -5.0676 Dipole moment in unit cell = 0.0000 0.0000 -7.2772 D Electric field for dipole correction = 0.000000 0.000000 0.002011 Ry/Bohr/e siesta: 16 -117981.2053 -117981.2039 -117981.2797 0.0015 -5.0706 Dipole moment in unit cell = 0.0000 0.0000 -7.2789 D Electric field for dipole correction = 0.000000 0.000000 0.002012 Ry/Bohr/e siesta: 17 -117981.2053 -117981.2039 -117981.2799 0.0010 -5.0708 Dipole moment in unit cell = 0.0000 0.0000 -7.2813 D Electric field for dipole correction = 0.000000 0.000000 0.002013 Ry/Bohr/e siesta: 18 -117981.2052 -117981.2041 -117981.2801 0.0006 -5.0710 Dipole moment in unit cell = 0.0000 0.0000 -7.2817 D Electric field for dipole correction = 0.000000 0.000000 0.002013 Ry/Bohr/e siesta: 19 -117981.2053 -117981.2041 -117981.2801 0.0006 -5.0709 Dipole moment in unit cell = 0.0000 0.0000 -7.2801 D Electric field for dipole correction = 0.000000 0.000000 0.002012 Ry/Bohr/e siesta: 20 -117981.2053 -117981.2041 -117981.2801 0.0005 -5.0707 Dipole moment in unit cell = 0.0000 0.0000 -7.2807 D Electric field for dipole correction = 0.000000 0.000000 0.002012 Ry/Bohr/e siesta: E_KS(eV) = -117981.2043 siesta: Atomic forces (eV/Ang): 1 -0.068935 0.043308 0.052240 2 -0.073313 0.060216 -0.001859 3 -0.017964 -0.027647 0.062019 4 0.017969 -0.029978 -0.022431 5 0.020881 -0.035935 0.057880 6 -0.018731 -0.041065 -0.024750 7 0.005429 0.070072 0.072073 8 0.005160 0.011722 0.017148 9 0.099429 0.056805 0.044782 10 0.065601 0.063933 -0.010874 11 -0.010399 0.020724 -0.054841 12 0.001811 0.148035 -0.024004 13 -0.039544 0.011020 -0.042147 14 -0.040507 0.025335 -0.006736 15 0.054685 0.014584 -0.093947 16 0.045061 0.014887 0.000158 17 -0.001188 0.070799 -0.115066 18 -0.008122 -0.304137 0.035216 19 0.003062 -0.042829 0.094005 20 0.005944 0.011386 -0.001185 21 -0.006954 -0.051318 0.082328 22 -0.000648 0.010586 0.016314 23 0.001661 0.026911 -0.001858 24 0.003735 0.018864 -0.002016 25 -0.019425 -0.030001 0.015153 26 0.007825 0.021161 -0.026394 27 0.013336 -0.080884 0.002873 28 -0.011344 0.033343 -0.011345 29 0.001959 0.013097 0.144343 30 0.004788 0.009397 -0.009270 31 -0.003155 -0.015332 0.029766 32 0.021529 0.053660 -0.001688 33 0.029406 -0.033371 0.037963 34 0.005182 0.033728 0.011368 35 -0.020307 -0.007490 0.010971 36 -0.004988 -0.011214 0.019471 37 -0.014322 -0.022891 0.068207 38 -0.012342 0.029062 -0.007584 39 0.011107 0.002398 0.036020 40 0.005799 0.007472 -0.013838 41 -0.016991 -0.001243 0.060763 42 -0.003215 0.013974 -0.002455 43 -0.003899 -0.000272 0.009627 44 0.016862 0.002309 0.015750 45 0.011502 0.010290 -0.099249 46 0.005380 -0.033747 0.061945 47 -0.016279 0.069102 0.009682 48 -0.015816 0.029101 -0.005607 49 -0.000612 -0.004791 0.692455 50 -0.000546 -0.068402 0.267286 51 0.001529 0.006977 0.084848 52 0.066695 -0.063790 0.373969 53 0.000190 0.004820 0.073526 54 -0.064832 -0.072222 0.364750 55 -0.047149 0.129270 0.572257 56 0.027651 -0.019149 0.159697 57 0.041998 0.126303 0.510283 58 -0.030193 -0.029765 0.102413 59 -0.001654 0.024790 0.158863 60 0.000208 0.039936 0.033383 61 -0.013157 0.032375 0.168136 62 -0.003481 -0.065976 -0.039754 63 0.077540 0.019809 0.078897 64 0.020732 -0.007507 0.008250 65 -0.055675 0.014122 0.083308 66 -0.008312 -0.009209 0.015616 67 -0.002980 -0.056004 -0.101238 68 -0.002234 0.070007 -0.153739 69 -0.054148 -0.079555 -0.110226 70 -0.023266 0.062402 -0.061880 71 0.061125 -0.078660 -0.117347 72 0.027983 0.071088 -0.067875 73 0.001522 -0.000561 -0.054790 74 -0.001077 0.016454 -0.014103 75 -0.004851 0.000648 -0.036267 76 -0.001377 0.014615 0.008597 77 0.007758 0.000472 -0.040465 78 0.007496 0.012408 -0.001731 79 0.000569 0.010199 0.023120 80 0.000574 -0.014642 0.014932 81 0.007468 0.017492 -0.010043 82 0.005874 -0.015011 0.013881 83 -0.005245 0.017820 -0.004460 84 -0.004980 -0.017632 0.021700 85 -0.005106 0.034679 0.101966 86 -0.003724 0.039939 0.077037 87 -0.002049 0.034215 0.094800 88 -0.004051 0.042868 0.076842 89 0.005018 0.032985 0.109452 90 0.004781 0.039270 0.082195 91 -0.008167 -0.027811 -0.103145 92 -0.001620 -0.010626 -0.108324 93 0.000552 -0.029644 -0.100027 94 0.001297 -0.007415 -0.104289 95 0.006695 -0.030757 -0.111503 96 -0.000198 -0.005385 -0.105439 97 0.000236 0.023745 0.155282 98 0.001112 0.019629 0.160604 99 0.001274 0.023091 0.152053 100 0.001360 0.020661 0.159615 101 -0.000938 0.021945 0.151787 102 -0.000804 0.020060 0.160218 103 0.002089 -0.014724 0.013652 104 0.002085 -0.021340 0.015029 105 -0.002900 -0.014393 0.015127 106 -0.001391 -0.019585 0.013585 107 0.001165 -0.013392 0.016201 108 0.000505 -0.018808 0.017172 109 0.001545 -0.170129 -0.168131 110 0.000797 -0.169594 -0.172563 111 -0.001582 -0.169171 -0.168442 112 -0.000865 -0.168989 -0.172050 113 -0.001023 -0.168131 -0.168227 114 -0.000860 -0.170706 -0.171754 115 -0.001736 0.067563 -0.202105 116 -0.001804 0.071859 -0.203535 117 0.000983 0.067174 -0.200888 118 -0.000051 0.070117 -0.204534 119 0.000456 0.065387 -0.204639 120 -0.000012 0.071345 -0.203369 121 -0.000596 0.067695 -0.342181 122 -0.000409 0.066089 -0.338866 123 0.000010 0.068606 -0.337133 124 0.000265 0.067072 -0.335733 125 0.000425 0.067063 -0.350095 126 0.000348 0.064778 -0.350199 127 -0.000086 -0.029871 -0.205312 128 -0.000016 -0.030601 -0.207532 129 0.000039 -0.030738 -0.210283 130 -0.000044 -0.031086 -0.209713 131 0.000062 -0.028750 -0.197009 132 -0.000007 -0.028984 -0.195923 133 -0.035821 -0.269702 -0.027700 ---------------------------------------- Tot 0.025098 -0.185435 -1.102857 ---------------------------------------- Max 0.692455 Res 0.100311 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.304137 constrained Stress-tensor-Voigt (kbar): -19.59 -18.93 -9.37 0.03 -0.42 -0.00 (Free)E + p*V (eV/cell) -117928.4547 Target enthalpy (eV/cell) -117981.2802 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.759 1.815 -0.020 1.735 1.747 1.734 -0.096 -0.084 -0.101 0.007 0.004 0.003 0.006 0.008 2 6.749 1.847 -0.027 1.662 1.903 1.624 -0.078 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 3 6.742 1.845 -0.026 1.644 1.896 1.644 -0.074 -0.137 -0.078 0.006 0.006 0.003 0.006 0.007 4 6.748 1.865 -0.033 1.634 1.864 1.669 -0.077 -0.132 -0.074 0.006 0.007 0.006 0.007 0.006 5 6.742 1.846 -0.026 1.644 1.896 1.644 -0.074 -0.137 -0.078 0.006 0.006 0.003 0.006 0.007 6 6.748 1.865 -0.033 1.634 1.863 1.669 -0.077 -0.132 -0.074 0.006 0.007 0.006 0.007 0.006 7 6.762 1.844 -0.027 1.630 1.928 1.655 -0.077 -0.143 -0.075 0.007 0.006 0.003 0.006 0.006 8 6.741 1.846 -0.026 1.633 1.892 1.652 -0.076 -0.135 -0.076 0.007 0.006 0.004 0.006 0.007 9 6.758 1.815 -0.020 1.735 1.747 1.733 -0.096 -0.084 -0.100 0.007 0.004 0.003 0.006 0.008 10 6.748 1.847 -0.027 1.662 1.902 1.624 -0.078 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.744 1.866 -0.033 1.660 1.869 1.632 -0.071 -0.132 -0.078 0.006 0.006 0.006 0.007 0.006 12 6.769 1.819 -0.023 1.750 1.743 1.738 -0.108 -0.084 -0.094 0.009 0.007 0.004 0.004 0.006 25 6.793 1.859 -0.040 1.757 1.741 1.745 -0.101 -0.105 -0.097 0.006 0.007 0.006 0.007 0.006 26 6.797 1.859 -0.041 1.750 1.755 1.748 -0.100 -0.108 -0.100 0.006 0.008 0.005 0.008 0.007 27 6.792 1.859 -0.040 1.757 1.740 1.745 -0.101 -0.105 -0.097 0.006 0.007 0.006 0.007 0.006 28 6.796 1.859 -0.041 1.749 1.755 1.747 -0.100 -0.108 -0.100 0.006 0.008 0.006 0.008 0.007 29 6.830 1.859 -0.046 1.782 1.747 1.771 -0.110 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.797 1.858 -0.041 1.757 1.739 1.756 -0.100 -0.105 -0.102 0.006 0.007 0.006 0.008 0.006 31 6.793 1.859 -0.040 1.748 1.755 1.742 -0.099 -0.108 -0.097 0.006 0.008 0.005 0.007 0.006 32 6.822 1.860 -0.045 1.774 1.739 1.775 -0.107 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.794 1.859 -0.040 1.749 1.756 1.742 -0.100 -0.108 -0.097 0.006 0.008 0.005 0.007 0.006 34 6.823 1.860 -0.045 1.775 1.740 1.775 -0.107 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 35 6.794 1.860 -0.041 1.745 1.749 1.753 -0.099 -0.107 -0.099 0.006 0.008 0.005 0.007 0.006 36 6.794 1.859 -0.041 1.744 1.756 1.746 -0.099 -0.107 -0.098 0.006 0.008 0.006 0.007 0.006 49 6.810 1.855 -0.040 1.759 1.753 1.759 -0.102 -0.105 -0.102 0.007 0.007 0.006 0.007 0.006 50 6.818 1.855 -0.041 1.769 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 51 6.829 1.854 -0.042 1.771 1.760 1.768 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.817 1.855 -0.041 1.768 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.829 1.854 -0.043 1.772 1.760 1.769 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.818 1.855 -0.041 1.768 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.811 1.856 -0.041 1.756 1.757 1.760 -0.101 -0.108 -0.101 0.007 0.008 0.006 0.008 0.007 56 6.826 1.856 -0.043 1.767 1.761 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.811 1.856 -0.041 1.757 1.755 1.761 -0.101 -0.107 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.826 1.856 -0.043 1.767 1.760 1.768 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.825 1.856 -0.043 1.766 1.762 1.765 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.831 1.855 -0.043 1.769 1.762 1.772 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.765 1.749 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.154 0.359 0.222 1.969 1.981 1.970 1.981 1.960 0.009 0.007 0.009 0.006 0.009 0.231 0.229 0.213 14 11.134 0.304 0.261 1.954 1.972 1.963 1.972 1.951 0.010 0.009 0.011 0.010 0.011 0.232 0.238 0.235 15 11.154 0.360 0.221 1.969 1.981 1.970 1.981 1.960 0.009 0.007 0.009 0.006 0.009 0.230 0.229 0.213 16 11.134 0.306 0.261 1.954 1.973 1.963 1.972 1.951 0.010 0.009 0.011 0.010 0.011 0.232 0.237 0.235 17 11.151 0.306 0.291 1.979 1.968 1.970 1.982 1.968 0.006 0.008 0.009 0.006 0.004 0.223 0.231 0.200 18 11.146 0.339 0.234 1.957 1.981 1.968 1.977 1.968 0.008 0.006 0.010 0.008 0.009 0.203 0.232 0.243 19 11.148 0.326 0.248 1.951 1.974 1.966 1.975 1.960 0.010 0.009 0.011 0.008 0.010 0.235 0.235 0.230 20 11.153 0.297 0.300 1.971 1.977 1.968 1.970 1.977 0.004 0.007 0.009 0.007 0.006 0.208 0.231 0.220 21 11.148 0.326 0.248 1.951 1.974 1.966 1.975 1.961 0.010 0.009 0.011 0.009 0.010 0.235 0.235 0.230 22 11.153 0.297 0.300 1.971 1.977 1.968 1.970 1.976 0.004 0.007 0.009 0.007 0.006 0.208 0.231 0.220 23 11.130 0.320 0.248 1.955 1.974 1.959 1.974 1.955 0.011 0.009 0.011 0.009 0.011 0.230 0.234 0.230 24 11.165 0.328 0.251 1.965 1.974 1.970 1.976 1.951 0.009 0.008 0.010 0.007 0.009 0.234 0.236 0.236 37 11.206 0.392 0.209 1.977 1.979 1.975 1.978 1.972 0.006 0.005 0.008 0.006 0.006 0.233 0.226 0.236 38 11.180 0.368 0.218 1.973 1.979 1.972 1.979 1.974 0.006 0.006 0.008 0.005 0.007 0.233 0.223 0.229 39 11.167 0.333 0.237 1.976 1.979 1.973 1.978 1.974 0.005 0.005 0.007 0.005 0.006 0.229 0.228 0.231 40 11.190 0.376 0.216 1.974 1.979 1.973 1.979 1.975 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.230 41 11.167 0.333 0.237 1.976 1.979 1.973 1.978 1.974 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 42 11.190 0.375 0.216 1.974 1.979 1.973 1.979 1.975 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.230 43 11.199 0.390 0.209 1.974 1.978 1.974 1.979 1.976 0.006 0.005 0.008 0.005 0.006 0.230 0.223 0.236 44 11.184 0.344 0.236 1.976 1.978 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.230 0.233 45 11.182 0.344 0.234 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.228 0.230 0.237 46 11.168 0.335 0.236 1.975 1.978 1.973 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.227 0.230 47 11.198 0.388 0.210 1.974 1.978 1.974 1.979 1.976 0.006 0.005 0.008 0.005 0.006 0.230 0.223 0.236 48 11.183 0.341 0.238 1.976 1.978 1.972 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.231 0.233 61 11.166 0.329 0.237 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.227 0.232 62 11.174 0.327 0.241 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.232 0.232 63 11.168 0.327 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 64 11.161 0.318 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.227 0.232 65 11.169 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 66 11.161 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.227 0.232 67 11.167 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.227 0.229 68 11.177 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.231 0.231 69 11.179 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.231 0.230 70 11.172 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 71 11.179 0.346 0.229 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.233 0.231 0.229 72 11.172 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.169 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.229 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.046 0.508 0.035 0.204 0.232 0.209 0.113 0.073 0.113 0.139 0.104 0.071 0.104 0.140 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 18. Mean atomic displacement = 0.0102 * Maximum dynamic memory allocated = 400 MB siesta: ============================== Begin CG move = 50 ============================== outcoor: Atomic coordinates (fractional): 0.46545338 0.42623025 0.38016998 1 1 O 0.48375313 0.91136682 0.37657566 1 2 O 0.98735503 0.16890175 0.37576670 1 3 O 0.98182184 0.67222894 0.37960362 1 4 O 0.64795866 0.16902771 0.37577812 1 5 O 0.65362926 0.67233683 0.37956025 1 6 O 0.81741174 0.42144761 0.37863952 1 7 O 0.81753279 0.92265873 0.37426043 1 8 O 0.17010523 0.42623117 0.38025030 1 9 O 0.15180724 0.91152947 0.37664412 1 10 O 0.31780909 0.15708848 0.37921954 1 11 O 0.31777704 0.64784143 0.38022865 1 12 O 0.65054615 0.33786250 0.36983306 2 13 Zn 0.65294161 0.83607365 0.36612507 2 14 Zn 0.98461191 0.33789968 0.36992267 2 15 Zn 0.98241810 0.83617622 0.36629140 2 16 Zn 0.31764072 0.30721243 0.36157164 2 17 Zn 0.31770353 0.82697945 0.36793540 2 18 Zn 0.48475367 0.07807437 0.36693456 2 19 Zn 0.50714688 0.59749285 0.36082050 2 20 Zn 0.15081808 0.07806996 0.36684093 2 21 Zn 0.12837325 0.59744336 0.36088722 2 22 Zn 0.81761427 0.08949286 0.36557412 2 23 Zn 0.81772294 0.58793232 0.36815209 2 24 Zn 0.64814792 0.33669523 0.32569881 1 25 O 0.65106794 0.82836476 0.32288949 1 26 O 0.98751385 0.33649447 0.32577377 1 27 O 0.98443584 0.82848459 0.32299181 1 28 O 0.31779158 0.32974508 0.32149770 1 29 O 0.31764669 0.82951248 0.32455708 1 30 O 0.48530700 0.08213303 0.32271130 1 31 O 0.48400750 0.58325780 0.32074764 1 32 O 0.15022549 0.08207642 0.32272595 1 33 O 0.15173486 0.58324786 0.32081207 1 34 O 0.81760158 0.08532892 0.32191815 1 35 O 0.81776908 0.58137492 0.32396497 1 36 O 0.81785933 0.41282783 0.31085923 2 37 Zn 0.81775549 0.91501936 0.30969350 2 38 Zn 0.14971427 0.41293804 0.30878089 2 39 Zn 0.15085664 0.91338571 0.30972294 2 40 Zn 0.48572205 0.41293396 0.30875264 2 41 Zn 0.48450245 0.91338869 0.30971146 2 42 Zn 0.65037800 0.17100734 0.30935974 2 43 Zn 0.65762465 0.66355119 0.30759645 2 44 Zn 0.31772984 0.16068586 0.30786597 2 45 Zn 0.31775451 0.67052104 0.30737807 2 46 Zn 0.98502969 0.17097444 0.30943752 2 47 Zn 0.97855459 0.66365075 0.30775825 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31785939 0.50009293 0.39172183 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 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 -7.3339 D Electric field for dipole correction = 0.000000 0.000000 0.002027 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.2159 -117981.1800 -117981.2560 0.0216 -5.0531 Dipole moment in unit cell = 0.0000 0.0000 -4.2402 D Electric field for dipole correction = 0.000000 0.000000 0.001172 Ry/Bohr/e siesta: 2 -117983.2678 -117981.1787 -117981.2533 0.1453 -4.9168 Dipole moment in unit cell = 0.0000 0.0000 -7.2512 D Electric field for dipole correction = 0.000000 0.000000 0.002004 Ry/Bohr/e siesta: 3 -117981.2129 -117981.1819 -117981.2129 0.0201 -5.0622 Dipole moment in unit cell = 0.0000 0.0000 -7.2030 D Electric field for dipole correction = 0.000000 0.000000 0.001991 Ry/Bohr/e siesta: 4 -117981.2120 -117981.1834 -117981.2592 0.0188 -5.0670 Dipole moment in unit cell = 0.0000 0.0000 -7.2752 D Electric field for dipole correction = 0.000000 0.000000 0.002011 Ry/Bohr/e siesta: 5 -117981.2121 -117981.1845 -117981.2613 0.0179 -5.0600 Dipole moment in unit cell = 0.0000 0.0000 -7.2572 D Electric field for dipole correction = 0.000000 0.000000 0.002006 Ry/Bohr/e siesta: 6 -117981.2112 -117981.1902 -117981.2656 0.0131 -5.0618 Dipole moment in unit cell = 0.0000 0.0000 -7.2319 D Electric field for dipole correction = 0.000000 0.000000 0.001999 Ry/Bohr/e siesta: 7 -117981.2106 -117981.1965 -117981.2725 0.0086 -5.0635 Dipole moment in unit cell = 0.0000 0.0000 -7.2430 D Electric field for dipole correction = 0.000000 0.000000 0.002002 Ry/Bohr/e siesta: 8 -117981.2105 -117981.2001 -117981.2770 0.0055 -5.0621 Dipole moment in unit cell = 0.0000 0.0000 -7.2488 D Electric field for dipole correction = 0.000000 0.000000 0.002004 Ry/Bohr/e siesta: 9 -117981.2102 -117981.2042 -117981.2811 0.0028 -5.0627 Dipole moment in unit cell = 0.0000 0.0000 -7.2441 D Electric field for dipole correction = 0.000000 0.000000 0.002002 Ry/Bohr/e siesta: 10 -117981.2104 -117981.2057 -117981.2822 0.0050 -5.0639 Dipole moment in unit cell = 0.0000 0.0000 -7.2363 D Electric field for dipole correction = 0.000000 0.000000 0.002000 Ry/Bohr/e siesta: 11 -117981.2100 -117981.2068 -117981.2832 0.0029 -5.0655 Dipole moment in unit cell = 0.0000 0.0000 -7.2375 D Electric field for dipole correction = 0.000000 0.000000 0.002000 Ry/Bohr/e siesta: 12 -117981.2100 -117981.2068 -117981.2835 0.0026 -5.0653 Dipole moment in unit cell = 0.0000 0.0000 -7.2413 D Electric field for dipole correction = 0.000000 0.000000 0.002002 Ry/Bohr/e siesta: 13 -117981.2100 -117981.2079 -117981.2844 0.0016 -5.0648 Dipole moment in unit cell = 0.0000 0.0000 -7.2415 D Electric field for dipole correction = 0.000000 0.000000 0.002002 Ry/Bohr/e siesta: 14 -117981.2100 -117981.2082 -117981.2847 0.0013 -5.0647 Dipole moment in unit cell = 0.0000 0.0000 -7.2396 D Electric field for dipole correction = 0.000000 0.000000 0.002001 Ry/Bohr/e siesta: 15 -117981.2100 -117981.2085 -117981.2849 0.0012 -5.0647 Dipole moment in unit cell = 0.0000 0.0000 -7.2394 D Electric field for dipole correction = 0.000000 0.000000 0.002001 Ry/Bohr/e siesta: 16 -117981.2100 -117981.2088 -117981.2852 0.0007 -5.0646 Dipole moment in unit cell = 0.0000 0.0000 -7.2405 D Electric field for dipole correction = 0.000000 0.000000 0.002001 Ry/Bohr/e siesta: 17 -117981.2100 -117981.2089 -117981.2853 0.0007 -5.0645 Dipole moment in unit cell = 0.0000 0.0000 -7.2396 D Electric field for dipole correction = 0.000000 0.000000 0.002001 Ry/Bohr/e siesta: 18 -117981.2099 -117981.2093 -117981.2857 0.0004 -5.0643 Dipole moment in unit cell = 0.0000 0.0000 -7.2401 D Electric field for dipole correction = 0.000000 0.000000 0.002001 Ry/Bohr/e siesta: E_KS(eV) = -117981.2094 siesta: Atomic forces (eV/Ang): 1 -0.063493 0.057306 0.068538 2 -0.091118 -0.023002 -0.035758 3 0.051865 0.018505 0.060514 4 0.071966 0.005620 -0.013498 5 -0.036830 0.010780 0.065147 6 -0.076675 -0.003343 -0.014348 7 0.028315 0.061035 0.050812 8 0.008549 -0.006451 0.015946 9 0.047041 0.050472 0.053955 10 0.081782 -0.039745 -0.037890 11 -0.017704 0.067888 -0.035527 12 0.001347 -0.137357 0.043708 13 0.042166 0.006170 -0.107390 14 -0.042806 0.013598 0.015008 15 -0.031414 -0.001028 -0.134021 16 0.053217 0.016955 0.021174 17 0.007042 -0.013001 0.023511 18 -0.003508 0.321721 0.030820 19 0.036973 0.021526 0.098520 20 -0.010427 -0.007214 0.039879 21 -0.051934 0.036348 0.111495 22 0.006879 -0.006124 0.034073 23 0.009231 -0.001938 -0.028410 24 -0.004106 0.005223 -0.005311 25 -0.033191 -0.075789 -0.031348 26 0.006766 -0.003229 -0.037233 27 0.023471 -0.041968 -0.031781 28 -0.015017 0.003990 -0.022767 29 -0.008549 0.020974 0.003595 30 0.006486 -0.049806 0.020809 31 -0.071578 0.016789 0.022223 32 -0.004678 0.007334 -0.025229 33 0.069489 0.019609 0.021683 34 0.005971 -0.015175 -0.007671 35 0.004005 -0.016903 0.028866 36 0.013499 -0.022961 0.015355 37 -0.010970 -0.004537 0.040022 38 0.002406 0.033709 -0.014923 39 -0.006190 -0.009416 0.064844 40 0.016608 -0.000521 0.004636 41 0.006443 -0.001174 0.089279 42 -0.013842 0.003212 0.016893 43 -0.037206 -0.005630 0.019680 44 0.041717 0.025103 0.009554 45 0.002303 -0.038599 -0.077623 46 0.008388 -0.003997 0.033930 47 0.033334 -0.013054 0.014206 48 -0.036888 0.025789 -0.011665 49 0.000412 -0.009676 0.729300 50 -0.000422 -0.067982 0.272326 51 0.004245 0.006979 0.099068 52 0.064640 -0.062358 0.361356 53 -0.003796 0.004473 0.080181 54 -0.063011 -0.069943 0.353079 55 -0.049512 0.137043 0.577051 56 0.030353 -0.017724 0.162100 57 0.044054 0.131627 0.514943 58 -0.031853 -0.028627 0.112103 59 -0.001486 0.027847 0.197130 60 -0.000275 0.034463 0.034251 61 -0.013229 0.031527 0.169053 62 -0.003106 -0.071983 -0.040445 63 0.077901 0.019882 0.079580 64 0.019887 0.000277 0.007193 65 -0.055940 0.014239 0.084664 66 -0.007326 -0.001575 0.014273 67 -0.002961 -0.061603 -0.108017 68 -0.002127 0.068303 -0.151551 69 -0.063417 -0.079647 -0.113389 70 -0.024578 0.064025 -0.062634 71 0.070321 -0.078955 -0.120008 72 0.029015 0.072227 -0.068511 73 0.001531 -0.000335 -0.054856 74 -0.001011 0.016839 -0.014857 75 -0.005085 0.000813 -0.035918 76 -0.001235 0.013715 0.009871 77 0.007955 0.000647 -0.040055 78 0.007367 0.011456 -0.000530 79 0.000542 0.010964 0.026075 80 0.000607 -0.014473 0.015058 81 0.009095 0.017772 -0.009870 82 0.006086 -0.015140 0.013837 83 -0.006799 0.018224 -0.004333 84 -0.005211 -0.017799 0.021619 85 -0.005412 0.034751 0.102041 86 -0.004371 0.040065 0.076953 87 -0.002028 0.033346 0.094568 88 -0.004065 0.043245 0.077074 89 0.005306 0.033067 0.109578 90 0.005433 0.039424 0.082102 91 -0.009139 -0.027713 -0.104172 92 -0.001744 -0.010833 -0.108433 93 0.000545 -0.029285 -0.099330 94 0.001273 -0.007474 -0.104047 95 0.007672 -0.030664 -0.112517 96 -0.000057 -0.005574 -0.105526 97 0.000253 0.023882 0.155501 98 0.001092 0.019535 0.160780 99 0.001327 0.023047 0.151986 100 0.001527 0.020646 0.159469 101 -0.001023 0.021892 0.151711 102 -0.000971 0.020031 0.160080 103 0.002094 -0.014791 0.013488 104 0.002089 -0.021303 0.014945 105 -0.003094 -0.014419 0.015251 106 -0.001462 -0.019535 0.013569 107 0.001383 -0.013430 0.016328 108 0.000565 -0.018757 0.017161 109 0.001646 -0.170176 -0.168068 110 0.000912 -0.169481 -0.172530 111 -0.001682 -0.169213 -0.168378 112 -0.000975 -0.168880 -0.172004 113 -0.001022 -0.168171 -0.168106 114 -0.000858 -0.170683 -0.171541 115 -0.001834 0.067559 -0.201964 116 -0.001854 0.071833 -0.203445 117 0.001081 0.067174 -0.200745 118 -0.000006 0.070091 -0.204446 119 0.000450 0.065408 -0.204714 120 -0.000007 0.071386 -0.203370 121 -0.000612 0.067700 -0.342155 122 -0.000442 0.066085 -0.338835 123 0.000015 0.068599 -0.337132 124 0.000259 0.067066 -0.335727 125 0.000466 0.067065 -0.350059 126 0.000385 0.064766 -0.350187 127 -0.000089 -0.029876 -0.205342 128 -0.000022 -0.030602 -0.207557 129 0.000039 -0.030748 -0.210318 130 -0.000044 -0.031091 -0.209741 131 0.000063 -0.028754 -0.197039 132 -0.000003 -0.028984 -0.195948 133 0.001308 -0.005051 -0.036165 ---------------------------------------- Tot 0.045131 0.165395 -1.041534 ---------------------------------------- Max 0.729300 Res 0.100538 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.321721 constrained Stress-tensor-Voigt (kbar): -19.52 -18.76 -9.41 0.00 -0.47 -0.01 (Free)E + p*V (eV/cell) -117928.6889 Target enthalpy (eV/cell) -117981.2858 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.760 1.815 -0.021 1.736 1.747 1.735 -0.096 -0.084 -0.101 0.007 0.004 0.003 0.006 0.008 2 6.745 1.847 -0.026 1.660 1.901 1.623 -0.078 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 3 6.742 1.846 -0.026 1.644 1.897 1.643 -0.075 -0.137 -0.078 0.006 0.006 0.003 0.006 0.007 4 6.749 1.865 -0.033 1.634 1.864 1.669 -0.077 -0.132 -0.074 0.006 0.007 0.006 0.007 0.006 5 6.742 1.845 -0.026 1.644 1.898 1.643 -0.075 -0.137 -0.078 0.006 0.006 0.003 0.006 0.007 6 6.748 1.865 -0.033 1.634 1.864 1.669 -0.077 -0.132 -0.074 0.006 0.007 0.006 0.007 0.006 7 6.761 1.844 -0.027 1.629 1.929 1.654 -0.076 -0.143 -0.075 0.007 0.006 0.003 0.006 0.006 8 6.740 1.846 -0.026 1.634 1.892 1.651 -0.076 -0.135 -0.076 0.007 0.006 0.004 0.006 0.007 9 6.760 1.815 -0.021 1.736 1.747 1.735 -0.096 -0.084 -0.101 0.007 0.004 0.003 0.006 0.008 10 6.745 1.847 -0.026 1.660 1.901 1.623 -0.077 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.747 1.865 -0.033 1.661 1.873 1.633 -0.071 -0.133 -0.078 0.006 0.006 0.005 0.007 0.007 12 6.768 1.817 -0.023 1.741 1.748 1.741 -0.105 -0.085 -0.095 0.009 0.007 0.004 0.004 0.006 25 6.792 1.859 -0.040 1.758 1.740 1.744 -0.101 -0.105 -0.097 0.006 0.007 0.006 0.007 0.006 26 6.797 1.859 -0.041 1.750 1.754 1.748 -0.100 -0.108 -0.100 0.006 0.008 0.005 0.008 0.007 27 6.791 1.859 -0.040 1.757 1.740 1.745 -0.101 -0.105 -0.097 0.006 0.007 0.006 0.007 0.006 28 6.796 1.859 -0.041 1.750 1.754 1.748 -0.100 -0.108 -0.100 0.006 0.008 0.005 0.008 0.007 29 6.832 1.859 -0.046 1.783 1.747 1.772 -0.111 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.797 1.858 -0.040 1.756 1.740 1.755 -0.099 -0.105 -0.102 0.006 0.007 0.006 0.008 0.006 31 6.791 1.859 -0.040 1.747 1.754 1.741 -0.099 -0.107 -0.097 0.006 0.007 0.005 0.007 0.006 32 6.822 1.860 -0.045 1.776 1.738 1.775 -0.108 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.792 1.859 -0.040 1.748 1.754 1.742 -0.099 -0.107 -0.097 0.006 0.008 0.005 0.007 0.006 34 6.823 1.860 -0.045 1.776 1.739 1.775 -0.108 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 35 6.795 1.860 -0.041 1.745 1.750 1.753 -0.099 -0.108 -0.099 0.006 0.008 0.005 0.007 0.006 36 6.795 1.859 -0.041 1.744 1.756 1.747 -0.099 -0.107 -0.098 0.006 0.008 0.006 0.007 0.006 49 6.809 1.855 -0.040 1.758 1.753 1.758 -0.101 -0.105 -0.102 0.007 0.007 0.006 0.007 0.006 50 6.818 1.855 -0.041 1.769 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 51 6.829 1.854 -0.043 1.772 1.759 1.769 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.817 1.855 -0.041 1.768 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.830 1.854 -0.043 1.772 1.759 1.769 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.818 1.855 -0.042 1.768 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.811 1.856 -0.041 1.756 1.756 1.760 -0.101 -0.108 -0.101 0.007 0.008 0.006 0.008 0.007 56 6.826 1.856 -0.043 1.767 1.761 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.811 1.856 -0.041 1.757 1.755 1.761 -0.101 -0.107 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.826 1.856 -0.043 1.767 1.760 1.768 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.824 1.856 -0.043 1.765 1.762 1.765 -0.105 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 60 6.831 1.855 -0.043 1.769 1.762 1.771 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.765 1.749 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.153 0.359 0.221 1.969 1.981 1.970 1.981 1.960 0.009 0.007 0.009 0.006 0.009 0.231 0.229 0.213 14 11.135 0.306 0.261 1.955 1.973 1.963 1.972 1.951 0.010 0.009 0.011 0.010 0.011 0.232 0.238 0.235 15 11.154 0.361 0.220 1.969 1.981 1.970 1.981 1.960 0.009 0.007 0.009 0.006 0.009 0.231 0.229 0.213 16 11.136 0.308 0.260 1.955 1.973 1.963 1.972 1.951 0.010 0.009 0.011 0.010 0.011 0.232 0.237 0.235 17 11.147 0.301 0.294 1.979 1.968 1.969 1.982 1.968 0.006 0.007 0.008 0.006 0.004 0.223 0.231 0.199 18 11.147 0.339 0.233 1.957 1.981 1.969 1.977 1.970 0.008 0.007 0.010 0.008 0.009 0.205 0.233 0.243 19 11.146 0.327 0.248 1.950 1.974 1.965 1.975 1.960 0.010 0.009 0.011 0.009 0.010 0.235 0.235 0.229 20 11.154 0.297 0.301 1.971 1.977 1.968 1.970 1.977 0.004 0.007 0.009 0.007 0.006 0.208 0.232 0.220 21 11.147 0.326 0.248 1.950 1.974 1.965 1.975 1.960 0.010 0.009 0.011 0.009 0.010 0.235 0.235 0.229 22 11.154 0.297 0.301 1.971 1.977 1.968 1.970 1.977 0.004 0.007 0.009 0.007 0.006 0.208 0.232 0.220 23 11.130 0.318 0.249 1.955 1.974 1.959 1.973 1.954 0.011 0.009 0.011 0.009 0.011 0.230 0.235 0.230 24 11.164 0.326 0.252 1.965 1.973 1.970 1.976 1.951 0.009 0.008 0.010 0.007 0.009 0.234 0.237 0.237 37 11.208 0.395 0.207 1.977 1.979 1.975 1.978 1.972 0.006 0.005 0.008 0.006 0.006 0.233 0.225 0.236 38 11.180 0.368 0.218 1.973 1.979 1.972 1.979 1.974 0.006 0.006 0.008 0.005 0.007 0.233 0.223 0.229 39 11.169 0.336 0.235 1.976 1.979 1.973 1.978 1.974 0.005 0.005 0.007 0.005 0.006 0.229 0.228 0.231 40 11.189 0.374 0.216 1.974 1.979 1.972 1.978 1.974 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.230 41 11.168 0.335 0.236 1.976 1.979 1.973 1.978 1.974 0.005 0.005 0.007 0.005 0.006 0.229 0.228 0.231 42 11.189 0.374 0.216 1.974 1.979 1.972 1.978 1.974 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.230 43 11.200 0.390 0.208 1.974 1.978 1.974 1.979 1.976 0.006 0.006 0.008 0.005 0.006 0.230 0.223 0.236 44 11.184 0.343 0.237 1.976 1.978 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.230 0.233 45 11.185 0.350 0.232 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.228 0.230 0.237 46 11.168 0.335 0.236 1.976 1.978 1.973 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.227 0.229 47 11.198 0.388 0.210 1.974 1.978 1.974 1.979 1.976 0.006 0.005 0.008 0.005 0.006 0.230 0.223 0.236 48 11.183 0.341 0.237 1.976 1.978 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.231 0.233 61 11.166 0.329 0.237 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.226 0.232 62 11.174 0.327 0.241 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.232 0.232 63 11.168 0.327 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 64 11.161 0.318 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.227 0.232 65 11.169 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 66 11.161 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.227 0.232 67 11.167 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.227 0.229 68 11.177 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.231 0.231 69 11.180 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.231 0.229 70 11.172 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 71 11.179 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.006 0.005 0.006 0.233 0.231 0.229 72 11.172 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.045 0.508 0.035 0.204 0.232 0.209 0.114 0.073 0.112 0.139 0.103 0.071 0.105 0.141 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 403 MB siesta: ============================== Begin CG move = 51 ============================== outcoor: Atomic coordinates (fractional): 0.46544653 0.42636753 0.38020579 1 1 O 0.48412219 0.91154672 0.37653652 1 2 O 0.98748744 0.16910509 0.37573360 1 3 O 0.98197475 0.67226239 0.37961781 1 4 O 0.64786515 0.16923001 0.37575230 1 5 O 0.65344670 0.67237842 0.37958815 1 6 O 0.81746387 0.42154111 0.37858460 1 7 O 0.81754280 0.92265909 0.37426698 1 8 O 0.17007892 0.42637194 0.38029497 1 9 O 0.15144288 0.91165874 0.37660936 1 10 O 0.31779674 0.15711141 0.37928507 1 11 O 0.31777314 0.64781692 0.38023653 1 12 O 0.65073938 0.33792600 0.36975362 2 13 Zn 0.65305917 0.83597552 0.36613623 2 14 Zn 0.98447657 0.33795313 0.36986667 2 15 Zn 0.98229910 0.83608130 0.36629738 2 16 Zn 0.31765080 0.30724948 0.36164313 2 17 Zn 0.31771981 0.82846161 0.36792113 2 18 Zn 0.48478458 0.07830342 0.36685029 2 19 Zn 0.50698053 0.59747922 0.36084655 2 20 Zn 0.15077278 0.07830569 0.36677112 2 21 Zn 0.12852715 0.59742775 0.36090241 2 22 Zn 0.81763319 0.08948597 0.36557091 2 23 Zn 0.81770017 0.58802850 0.36815134 2 24 Zn 0.64825417 0.33648040 0.32561981 1 25 O 0.65103149 0.82825430 0.32288042 1 26 O 0.98740879 0.33652601 0.32570922 1 27 O 0.98447785 0.82833735 0.32297823 1 28 O 0.31777346 0.32962525 0.32146341 1 29 O 0.31764330 0.82933252 0.32458659 1 30 O 0.48508233 0.08215439 0.32268192 1 31 O 0.48389854 0.58299248 0.32075215 1 32 O 0.15036692 0.08215650 0.32269276 1 33 O 0.15177097 0.58299895 0.32080772 1 34 O 0.81767516 0.08514296 0.32193303 1 35 O 0.81777052 0.58137934 0.32395085 1 36 O 0.81785129 0.41289312 0.31079603 2 37 Zn 0.81778663 0.91483843 0.30968502 2 38 Zn 0.14972266 0.41285764 0.30878678 2 39 Zn 0.15089089 0.91333237 0.30973579 2 40 Zn 0.48574450 0.41284822 0.30876392 2 41 Zn 0.48446122 0.91331541 0.30972345 2 42 Zn 0.65035160 0.17088098 0.30935486 2 43 Zn 0.65741443 0.66350253 0.30759832 2 44 Zn 0.31770252 0.16065558 0.30783339 2 45 Zn 0.31774143 0.67047506 0.30737243 2 46 Zn 0.98508306 0.17082982 0.30943429 2 47 Zn 0.97869921 0.66355640 0.30775358 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31789807 0.50051486 0.39177114 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 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 -7.2058 D Electric field for dipole correction = 0.000000 0.000000 0.001992 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.2135 -117981.2227 -117981.2991 0.0172 -5.0716 Dipole moment in unit cell = 0.0000 0.0000 -9.1341 D Electric field for dipole correction = 0.000000 0.000000 0.002525 Ry/Bohr/e siesta: 2 -117981.4548 -117981.1707 -117981.2482 0.2111 -4.7724 Dipole moment in unit cell = 0.0000 0.0000 -7.3145 D Electric field for dipole correction = 0.000000 0.000000 0.002022 Ry/Bohr/e siesta: 3 -117981.2142 -117981.2208 -117981.2971 0.0161 -5.0605 Dipole moment in unit cell = 0.0000 0.0000 -7.2921 D Electric field for dipole correction = 0.000000 0.000000 0.002016 Ry/Bohr/e siesta: 4 -117981.2138 -117981.2210 -117981.2963 0.0162 -5.0629 Dipole moment in unit cell = 0.0000 0.0000 -7.2733 D Electric field for dipole correction = 0.000000 0.000000 0.002010 Ry/Bohr/e siesta: 5 -117981.2134 -117981.2204 -117981.2961 0.0145 -5.0649 Dipole moment in unit cell = 0.0000 0.0000 -7.2591 D Electric field for dipole correction = 0.000000 0.000000 0.002006 Ry/Bohr/e siesta: 6 -117981.2132 -117981.2203 -117981.2964 0.0140 -5.0665 Dipole moment in unit cell = 0.0000 0.0000 -7.2619 D Electric field for dipole correction = 0.000000 0.000000 0.002007 Ry/Bohr/e siesta: 7 -117981.2136 -117981.2165 -117981.2929 0.0071 -5.0668 Dipole moment in unit cell = 0.0000 0.0000 -7.2378 D Electric field for dipole correction = 0.000000 0.000000 0.002001 Ry/Bohr/e siesta: 8 -117981.2134 -117981.2157 -117981.2917 0.0050 -5.0694 Dipole moment in unit cell = 0.0000 0.0000 -7.2551 D Electric field for dipole correction = 0.000000 0.000000 0.002005 Ry/Bohr/e siesta: 9 -117981.2134 -117981.2145 -117981.2909 0.0030 -5.0674 Dipole moment in unit cell = 0.0000 0.0000 -7.2663 D Electric field for dipole correction = 0.000000 0.000000 0.002008 Ry/Bohr/e siesta: 10 -117981.2133 -117981.2136 -117981.2898 0.0018 -5.0657 Dipole moment in unit cell = 0.0000 0.0000 -7.2603 D Electric field for dipole correction = 0.000000 0.000000 0.002007 Ry/Bohr/e siesta: 11 -117981.2132 -117981.2134 -117981.2895 0.0013 -5.0662 Dipole moment in unit cell = 0.0000 0.0000 -7.2566 D Electric field for dipole correction = 0.000000 0.000000 0.002006 Ry/Bohr/e siesta: 12 -117981.2132 -117981.2133 -117981.2894 0.0008 -5.0665 Dipole moment in unit cell = 0.0000 0.0000 -7.2594 D Electric field for dipole correction = 0.000000 0.000000 0.002007 Ry/Bohr/e siesta: 13 -117981.2133 -117981.2133 -117981.2895 0.0007 -5.0662 Dipole moment in unit cell = 0.0000 0.0000 -7.2551 D Electric field for dipole correction = 0.000000 0.000000 0.002005 Ry/Bohr/e siesta: 14 -117981.2132 -117981.2132 -117981.2894 0.0005 -5.0668 Dipole moment in unit cell = 0.0000 0.0000 -7.2560 D Electric field for dipole correction = 0.000000 0.000000 0.002006 Ry/Bohr/e siesta: 15 -117981.2132 -117981.2131 -117981.2894 0.0003 -5.0667 Dipole moment in unit cell = 0.0000 0.0000 -7.2554 D Electric field for dipole correction = 0.000000 0.000000 0.002005 Ry/Bohr/e siesta: E_KS(eV) = -117981.2131 siesta: Atomic forces (eV/Ang): 1 -0.063659 0.049265 0.061351 2 -0.085260 0.010338 -0.022567 3 0.024416 0.000615 0.061434 4 0.050726 -0.009259 -0.016823 5 -0.014583 -0.006939 0.062217 6 -0.053597 -0.018710 -0.018127 7 0.018484 0.064519 0.058371 8 0.007346 0.001659 0.016473 9 0.065985 0.051096 0.050206 10 0.075841 0.001460 -0.027562 11 -0.014409 0.049889 -0.042644 12 0.001657 -0.020181 0.015849 13 0.011640 0.007546 -0.082386 14 -0.042101 0.021340 0.005387 15 -0.000618 0.005043 -0.118368 16 0.052740 0.018553 0.012938 17 0.002077 0.017880 -0.033325 18 -0.005214 0.077566 0.033103 19 0.021024 -0.009189 0.103406 20 -0.002963 0.000903 0.022000 21 -0.033638 -0.001288 0.096393 22 0.003705 0.005714 0.027868 23 0.005469 0.009066 -0.017663 24 -0.001945 0.010632 -0.003051 25 -0.028549 -0.056869 -0.012018 26 0.007034 0.006651 -0.033662 27 0.019227 -0.057320 -0.016350 28 -0.013627 0.016242 -0.017972 29 -0.004684 0.018075 0.061296 30 0.006075 -0.025827 0.008547 31 -0.045093 0.004638 0.025635 32 0.006911 0.024727 -0.015744 33 0.054148 -0.001095 0.027798 34 0.005458 0.003387 -0.000394 35 -0.005930 -0.012562 0.021349 36 0.006162 -0.017926 0.017046 37 -0.008746 -0.014687 0.063200 38 -0.009162 0.033100 -0.010445 39 0.001517 -0.000814 0.051617 40 0.012563 0.001941 -0.000000 41 -0.000472 0.003350 0.074425 42 -0.009646 0.008213 0.010120 43 -0.026072 -0.002119 0.016416 44 0.032748 0.018252 0.011435 45 0.004699 -0.015631 -0.087660 46 0.007821 -0.015501 0.045495 47 0.012198 0.024693 0.013072 48 -0.029049 0.025562 -0.009471 49 -0.000078 -0.007668 0.714756 50 -0.000537 -0.068213 0.270572 51 0.003115 0.007138 0.093069 52 0.065535 -0.063042 0.366625 53 -0.002033 0.004861 0.077363 54 -0.063776 -0.070985 0.358060 55 -0.048492 0.133685 0.575138 56 0.029258 -0.018157 0.161346 57 0.043134 0.129233 0.513013 58 -0.031214 -0.028858 0.108264 59 -0.001602 0.026331 0.181637 60 0.000012 0.036898 0.034004 61 -0.013180 0.031916 0.168531 62 -0.003220 -0.069661 -0.040275 63 0.077728 0.019982 0.079191 64 0.020246 -0.002894 0.007548 65 -0.055826 0.014293 0.084048 66 -0.007728 -0.004696 0.014759 67 -0.002991 -0.059377 -0.105365 68 -0.002207 0.068951 -0.152644 69 -0.059679 -0.079587 -0.112179 70 -0.024043 0.063344 -0.062550 71 0.066625 -0.078819 -0.119038 72 0.028632 0.071752 -0.068517 73 0.001505 -0.000402 -0.054582 74 -0.001037 0.016651 -0.014317 75 -0.004999 0.000751 -0.035855 76 -0.001272 0.014081 0.009609 77 0.007873 0.000582 -0.039998 78 0.007406 0.011848 -0.000791 79 0.000556 0.010663 0.025088 80 0.000609 -0.014577 0.015258 81 0.008427 0.017661 -0.009742 82 0.006027 -0.015114 0.014096 83 -0.006158 0.018086 -0.004156 84 -0.005156 -0.017768 0.021882 85 -0.005292 0.034733 0.101835 86 -0.004112 0.040012 0.076819 87 -0.002035 0.033695 0.094498 88 -0.004062 0.043087 0.076812 89 0.005192 0.033037 0.109346 90 0.005177 0.039352 0.081974 91 -0.008761 -0.027761 -0.103920 92 -0.001689 -0.010732 -0.108559 93 0.000553 -0.029445 -0.099775 94 0.001285 -0.007429 -0.104315 95 0.007291 -0.030709 -0.112272 96 -0.000122 -0.005477 -0.105662 97 0.000248 0.023870 0.155559 98 0.001101 0.019575 0.160847 99 0.001314 0.023097 0.152147 100 0.001465 0.020643 0.159654 101 -0.000999 0.021951 0.151881 102 -0.000891 0.020044 0.160271 103 0.002085 -0.014787 0.013673 104 0.002088 -0.021339 0.015093 105 -0.003011 -0.014423 0.015315 106 -0.001437 -0.019582 0.013689 107 0.001307 -0.013431 0.016413 108 0.000550 -0.018792 0.017289 109 0.001608 -0.170142 -0.168163 110 0.000868 -0.169511 -0.172607 111 -0.001643 -0.169183 -0.168470 112 -0.000935 -0.168911 -0.172090 113 -0.001023 -0.168139 -0.168221 114 -0.000857 -0.170682 -0.171691 115 -0.001795 0.067553 -0.202070 116 -0.001836 0.071824 -0.203507 117 0.001047 0.067167 -0.200850 118 -0.000018 0.070082 -0.204505 119 0.000450 0.065393 -0.204734 120 -0.000008 0.071354 -0.203394 121 -0.000612 0.067697 -0.342083 122 -0.000426 0.066096 -0.338760 123 0.000014 0.068608 -0.337038 124 0.000259 0.067077 -0.335648 125 0.000451 0.067070 -0.349994 126 0.000378 0.064782 -0.350107 127 -0.000088 -0.029887 -0.205423 128 -0.000020 -0.030613 -0.207643 129 0.000039 -0.030757 -0.210397 130 -0.000044 -0.031101 -0.209826 131 0.000063 -0.028766 -0.197120 132 -0.000004 -0.028995 -0.196033 133 -0.012054 -0.109455 -0.033987 ---------------------------------------- Tot 0.031171 0.052634 -1.053686 ---------------------------------------- Max 0.714756 Res 0.098240 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.118368 constrained Stress-tensor-Voigt (kbar): -19.55 -18.82 -9.39 0.01 -0.45 -0.00 (Free)E + p*V (eV/cell) -117928.6215 Target enthalpy (eV/cell) -117981.2894 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.760 1.815 -0.021 1.735 1.747 1.735 -0.096 -0.084 -0.101 0.007 0.004 0.003 0.006 0.008 2 6.747 1.847 -0.026 1.661 1.902 1.623 -0.078 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 3 6.742 1.845 -0.026 1.644 1.896 1.644 -0.075 -0.137 -0.078 0.006 0.006 0.003 0.006 0.007 4 6.748 1.865 -0.033 1.634 1.864 1.669 -0.077 -0.132 -0.074 0.006 0.007 0.006 0.007 0.006 5 6.742 1.845 -0.026 1.644 1.897 1.643 -0.075 -0.137 -0.078 0.006 0.006 0.003 0.006 0.007 6 6.748 1.865 -0.033 1.634 1.863 1.669 -0.077 -0.132 -0.074 0.006 0.007 0.006 0.007 0.006 7 6.761 1.844 -0.027 1.629 1.929 1.654 -0.076 -0.143 -0.075 0.007 0.006 0.003 0.006 0.006 8 6.741 1.846 -0.026 1.634 1.892 1.652 -0.076 -0.135 -0.076 0.007 0.006 0.004 0.006 0.007 9 6.759 1.815 -0.020 1.735 1.747 1.734 -0.096 -0.084 -0.101 0.007 0.004 0.003 0.006 0.008 10 6.746 1.847 -0.026 1.661 1.901 1.623 -0.078 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.746 1.865 -0.033 1.660 1.871 1.632 -0.071 -0.133 -0.078 0.006 0.006 0.005 0.007 0.007 12 6.769 1.818 -0.023 1.745 1.746 1.740 -0.107 -0.085 -0.094 0.009 0.007 0.004 0.004 0.006 25 6.792 1.859 -0.040 1.758 1.741 1.745 -0.101 -0.105 -0.097 0.006 0.007 0.006 0.007 0.006 26 6.797 1.859 -0.041 1.750 1.755 1.748 -0.100 -0.108 -0.100 0.006 0.008 0.005 0.008 0.007 27 6.791 1.859 -0.040 1.757 1.740 1.745 -0.101 -0.105 -0.097 0.006 0.007 0.006 0.007 0.006 28 6.796 1.859 -0.041 1.750 1.754 1.748 -0.100 -0.108 -0.100 0.006 0.008 0.006 0.008 0.007 29 6.831 1.859 -0.046 1.783 1.747 1.772 -0.110 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.797 1.858 -0.040 1.757 1.740 1.756 -0.099 -0.105 -0.102 0.006 0.007 0.006 0.008 0.006 31 6.792 1.859 -0.040 1.747 1.755 1.741 -0.099 -0.107 -0.097 0.006 0.008 0.005 0.007 0.006 32 6.822 1.860 -0.045 1.775 1.739 1.775 -0.107 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.793 1.859 -0.040 1.748 1.755 1.742 -0.099 -0.108 -0.097 0.006 0.008 0.005 0.007 0.006 34 6.823 1.860 -0.045 1.776 1.739 1.775 -0.108 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 35 6.794 1.860 -0.041 1.745 1.750 1.753 -0.099 -0.107 -0.099 0.006 0.008 0.005 0.007 0.006 36 6.795 1.859 -0.041 1.744 1.756 1.746 -0.099 -0.107 -0.098 0.006 0.008 0.006 0.007 0.006 49 6.809 1.855 -0.040 1.758 1.753 1.759 -0.101 -0.105 -0.102 0.007 0.007 0.006 0.007 0.006 50 6.818 1.855 -0.041 1.769 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 51 6.829 1.854 -0.043 1.772 1.759 1.769 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.817 1.855 -0.041 1.768 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.829 1.854 -0.043 1.772 1.760 1.769 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.818 1.855 -0.042 1.768 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.811 1.856 -0.041 1.756 1.756 1.760 -0.101 -0.108 -0.101 0.007 0.008 0.006 0.008 0.007 56 6.826 1.856 -0.043 1.767 1.761 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.811 1.856 -0.041 1.757 1.755 1.761 -0.101 -0.107 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.826 1.856 -0.043 1.767 1.760 1.768 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.824 1.856 -0.043 1.766 1.762 1.765 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.831 1.855 -0.043 1.769 1.762 1.771 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.765 1.749 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.153 0.359 0.221 1.969 1.981 1.970 1.981 1.960 0.009 0.007 0.009 0.006 0.009 0.231 0.229 0.213 14 11.135 0.305 0.261 1.954 1.973 1.963 1.972 1.951 0.010 0.009 0.011 0.010 0.011 0.232 0.238 0.235 15 11.154 0.360 0.221 1.969 1.981 1.970 1.981 1.960 0.009 0.007 0.009 0.006 0.009 0.230 0.229 0.213 16 11.135 0.307 0.260 1.954 1.973 1.963 1.972 1.951 0.010 0.009 0.011 0.010 0.011 0.232 0.237 0.235 17 11.148 0.303 0.292 1.979 1.968 1.969 1.982 1.968 0.006 0.007 0.009 0.006 0.004 0.223 0.231 0.200 18 11.147 0.339 0.233 1.957 1.981 1.968 1.977 1.969 0.008 0.006 0.010 0.008 0.009 0.204 0.232 0.243 19 11.147 0.326 0.248 1.950 1.974 1.965 1.975 1.960 0.010 0.009 0.011 0.009 0.010 0.235 0.235 0.230 20 11.154 0.297 0.300 1.971 1.977 1.968 1.970 1.977 0.004 0.007 0.009 0.007 0.006 0.208 0.232 0.220 21 11.147 0.326 0.248 1.951 1.974 1.966 1.975 1.960 0.010 0.009 0.011 0.009 0.010 0.235 0.235 0.230 22 11.154 0.297 0.300 1.971 1.977 1.968 1.970 1.977 0.004 0.007 0.009 0.007 0.006 0.208 0.232 0.220 23 11.130 0.319 0.249 1.955 1.974 1.959 1.974 1.954 0.011 0.009 0.011 0.009 0.011 0.230 0.234 0.230 24 11.164 0.327 0.251 1.965 1.974 1.970 1.976 1.951 0.009 0.008 0.010 0.007 0.009 0.234 0.236 0.237 37 11.207 0.394 0.208 1.977 1.979 1.975 1.978 1.972 0.006 0.005 0.008 0.006 0.006 0.233 0.225 0.236 38 11.180 0.368 0.218 1.973 1.979 1.972 1.979 1.974 0.006 0.006 0.008 0.005 0.007 0.233 0.223 0.229 39 11.168 0.335 0.236 1.976 1.979 1.973 1.978 1.974 0.005 0.005 0.007 0.005 0.006 0.229 0.228 0.231 40 11.190 0.375 0.216 1.974 1.979 1.972 1.978 1.974 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.230 41 11.168 0.334 0.236 1.976 1.979 1.973 1.978 1.974 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 42 11.189 0.375 0.216 1.974 1.979 1.972 1.979 1.974 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.230 43 11.200 0.390 0.208 1.974 1.978 1.974 1.979 1.976 0.006 0.006 0.008 0.005 0.006 0.230 0.223 0.236 44 11.184 0.343 0.236 1.976 1.978 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.230 0.233 45 11.184 0.347 0.233 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.228 0.230 0.237 46 11.168 0.335 0.236 1.976 1.978 1.973 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.227 0.230 47 11.198 0.388 0.210 1.974 1.978 1.974 1.979 1.976 0.006 0.005 0.008 0.005 0.006 0.230 0.223 0.236 48 11.183 0.341 0.238 1.976 1.978 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.231 0.233 61 11.166 0.329 0.237 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.227 0.232 62 11.174 0.327 0.241 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.232 0.232 63 11.168 0.327 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 64 11.161 0.318 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.227 0.232 65 11.169 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 66 11.161 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.227 0.232 67 11.167 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.227 0.229 68 11.177 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.231 0.231 69 11.180 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.231 0.230 70 11.172 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 71 11.179 0.346 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.006 0.005 0.006 0.233 0.231 0.229 72 11.172 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.169 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.045 0.508 0.035 0.204 0.232 0.209 0.114 0.073 0.113 0.139 0.104 0.071 0.105 0.140 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 19. Mean atomic displacement = 0.0062 * Maximum dynamic memory allocated = 405 MB siesta: ============================== Begin CG move = 52 ============================== outcoor: Atomic coordinates (fractional): 0.46489152 0.42670382 0.38030452 1 1 O 0.48327712 0.91157665 0.37650719 1 2 O 0.98766541 0.16905507 0.37585101 1 3 O 0.98237736 0.67218325 0.37958428 1 4 O 0.64776273 0.16912304 0.37586913 1 5 O 0.65302695 0.67222549 0.37954863 1 6 O 0.81761153 0.42200474 0.37870246 1 7 O 0.81760437 0.92267156 0.37429431 1 8 O 0.17066320 0.42672116 0.38037163 1 9 O 0.15220429 0.91163503 0.37657003 1 10 O 0.31767402 0.15748318 0.37919213 1 11 O 0.31778869 0.64767063 0.38026240 1 12 O 0.65078923 0.33796609 0.36962948 2 13 Zn 0.65265928 0.83616357 0.36614274 2 14 Zn 0.98450756 0.33797696 0.36967267 2 15 Zn 0.98279245 0.83624737 0.36631862 2 16 Zn 0.31766626 0.30737497 0.36156505 2 17 Zn 0.31766982 0.82865061 0.36798343 2 18 Zn 0.48496018 0.07817221 0.36705559 2 19 Zn 0.50699935 0.59748973 0.36087840 2 20 Zn 0.15049071 0.07823254 0.36696014 2 21 Zn 0.12851817 0.59747524 0.36094755 2 22 Zn 0.81767595 0.08955650 0.36554058 2 23 Zn 0.81768928 0.58808318 0.36814616 2 24 Zn 0.64797586 0.33610736 0.32561983 1 25 O 0.65110282 0.82833439 0.32282340 1 26 O 0.98760523 0.33608329 0.32569770 1 27 O 0.98434736 0.82849999 0.32295014 1 28 O 0.31773737 0.32979441 0.32158089 1 29 O 0.31769735 0.82918526 0.32459375 1 30 O 0.48474830 0.08218378 0.32273510 1 31 O 0.48398830 0.58325116 0.32072313 1 32 O 0.15080255 0.08212667 0.32275078 1 33 O 0.15180900 0.58309155 0.32080820 1 34 O 0.81760350 0.08509781 0.32196674 1 35 O 0.81782403 0.58124235 0.32398476 1 36 O 0.81777695 0.41276430 0.31092465 2 37 Zn 0.81769811 0.91513784 0.30966885 2 38 Zn 0.14973368 0.41287310 0.30887636 2 39 Zn 0.15099158 0.91336142 0.30973233 2 40 Zn 0.48573434 0.41289666 0.30889233 2 41 Zn 0.48438793 0.91339733 0.30973810 2 42 Zn 0.65013063 0.17089891 0.30938517 2 43 Zn 0.65775742 0.66365389 0.30761801 2 44 Zn 0.31775097 0.16054531 0.30768733 2 45 Zn 0.31781336 0.67036999 0.30745430 2 46 Zn 0.98517541 0.17105578 0.30945825 2 47 Zn 0.97840621 0.66377542 0.30773811 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31778223 0.49957220 0.39169785 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 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 -7.4431 D Electric field for dipole correction = 0.000000 0.000000 0.002057 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.2240 -117981.2358 -117981.3121 0.0231 -5.0756 Dipole moment in unit cell = 0.0000 0.0000 -5.4042 D Electric field for dipole correction = 0.000000 0.000000 0.001494 Ry/Bohr/e siesta: 2 -117982.1523 -117981.1770 -117981.2510 0.1491 -5.0251 Dipole moment in unit cell = 0.0000 0.0000 -7.3736 D Electric field for dipole correction = 0.000000 0.000000 0.002038 Ry/Bohr/e siesta: 3 -117981.2195 -117981.2355 -117981.3114 0.0187 -5.0792 Dipole moment in unit cell = 0.0000 0.0000 -7.3598 D Electric field for dipole correction = 0.000000 0.000000 0.002034 Ry/Bohr/e siesta: 4 -117981.2190 -117981.2352 -117981.3109 0.0183 -5.0793 Dipole moment in unit cell = 0.0000 0.0000 -7.3339 D Electric field for dipole correction = 0.000000 0.000000 0.002027 Ry/Bohr/e siesta: 5 -117981.2180 -117981.2317 -117981.3077 0.0145 -5.0743 Dipole moment in unit cell = 0.0000 0.0000 -7.3074 D Electric field for dipole correction = 0.000000 0.000000 0.002020 Ry/Bohr/e siesta: 6 -117981.2180 -117981.2291 -117981.3050 0.0121 -5.0722 Dipole moment in unit cell = 0.0000 0.0000 -7.2637 D Electric field for dipole correction = 0.000000 0.000000 0.002008 Ry/Bohr/e siesta: 7 -117981.2178 -117981.2247 -117981.3008 0.0079 -5.0713 Dipole moment in unit cell = 0.0000 0.0000 -7.2627 D Electric field for dipole correction = 0.000000 0.000000 0.002007 Ry/Bohr/e siesta: 8 -117981.2178 -117981.2241 -117981.3009 0.0095 -5.0714 Dipole moment in unit cell = 0.0000 0.0000 -7.2719 D Electric field for dipole correction = 0.000000 0.000000 0.002010 Ry/Bohr/e siesta: 9 -117981.2189 -117981.2194 -117981.2962 0.0036 -5.0686 Dipole moment in unit cell = 0.0000 0.0000 -7.2732 D Electric field for dipole correction = 0.000000 0.000000 0.002010 Ry/Bohr/e siesta: 10 -117981.2189 -117981.2188 -117981.2943 0.0055 -5.0692 Dipole moment in unit cell = 0.0000 0.0000 -7.2631 D Electric field for dipole correction = 0.000000 0.000000 0.002008 Ry/Bohr/e siesta: 11 -117981.2184 -117981.2181 -117981.2935 0.0031 -5.0709 Dipole moment in unit cell = 0.0000 0.0000 -7.2844 D Electric field for dipole correction = 0.000000 0.000000 0.002013 Ry/Bohr/e siesta: 12 -117981.2180 -117981.2173 -117981.2931 0.0016 -5.0708 Dipole moment in unit cell = 0.0000 0.0000 -7.2905 D Electric field for dipole correction = 0.000000 0.000000 0.002015 Ry/Bohr/e siesta: 13 -117981.2177 -117981.2169 -117981.2928 0.0014 -5.0711 Dipole moment in unit cell = 0.0000 0.0000 -7.2990 D Electric field for dipole correction = 0.000000 0.000000 0.002017 Ry/Bohr/e siesta: 14 -117981.2175 -117981.2166 -117981.2927 0.0018 -5.0721 Dipole moment in unit cell = 0.0000 0.0000 -7.2990 D Electric field for dipole correction = 0.000000 0.000000 0.002017 Ry/Bohr/e siesta: 15 -117981.2174 -117981.2166 -117981.2926 0.0019 -5.0723 Dipole moment in unit cell = 0.0000 0.0000 -7.3009 D Electric field for dipole correction = 0.000000 0.000000 0.002018 Ry/Bohr/e siesta: 16 -117981.2174 -117981.2167 -117981.2928 0.0007 -5.0733 Dipole moment in unit cell = 0.0000 0.0000 -7.3012 D Electric field for dipole correction = 0.000000 0.000000 0.002018 Ry/Bohr/e siesta: 17 -117981.2174 -117981.2167 -117981.2928 0.0004 -5.0732 Dipole moment in unit cell = 0.0000 0.0000 -7.3022 D Electric field for dipole correction = 0.000000 0.000000 0.002018 Ry/Bohr/e siesta: E_KS(eV) = -117981.2168 siesta: Atomic forces (eV/Ang): 1 0.181541 -0.092318 -0.037784 2 0.061605 0.007461 0.007461 3 -0.023335 0.040526 0.043034 4 -0.045285 0.045772 0.004266 5 0.019651 0.035959 0.041692 6 0.042775 0.053341 0.000079 7 0.005567 -0.044764 0.015764 8 0.001019 -0.028264 -0.001271 9 -0.203140 -0.103494 -0.048632 10 -0.053975 0.024623 0.007685 11 0.002723 0.016011 -0.016482 12 0.000302 -0.103302 0.022064 13 0.031432 0.000744 0.014931 14 0.001131 0.007696 0.012309 15 -0.018827 -0.002136 0.008598 16 -0.006958 0.004642 0.016053 17 0.004567 0.000208 0.045077 18 0.004469 -0.080886 -0.026707 19 -0.035074 0.053943 0.094889 20 -0.099599 -0.024368 -0.011573 21 0.034861 0.029863 0.097903 22 0.087473 -0.018181 -0.004052 23 0.001890 0.007848 0.017056 24 0.004574 0.060490 0.016761 25 0.010553 -0.016078 0.013382 26 0.001391 0.016461 -0.004288 27 -0.012158 0.004878 0.002346 28 -0.004895 0.015884 -0.004168 29 -0.000952 -0.008539 -0.057290 30 -0.000370 -0.000379 0.007214 31 -0.008059 0.010365 0.028045 32 0.036468 -0.003169 0.007218 33 -0.005856 0.016747 0.020402 34 -0.037993 -0.005239 0.010522 35 0.005392 0.032464 0.008355 36 0.009141 -0.021499 0.012512 37 0.001671 0.005748 -0.011093 38 0.013435 0.022981 -0.007949 39 0.016285 0.014872 -0.005274 40 0.007923 0.003103 0.013265 41 -0.021506 0.017838 -0.024257 42 -0.011853 0.003662 0.012464 43 -0.010159 -0.054337 -0.012536 44 0.035580 -0.000592 -0.003801 45 -0.004137 0.011014 -0.003568 46 -0.010742 0.002340 -0.024680 47 0.025973 -0.100014 -0.012929 48 -0.013990 -0.005626 0.008878 49 0.000893 -0.011420 0.743941 50 0.000326 -0.064510 0.262462 51 0.002679 -0.001628 0.126944 52 0.065565 -0.057561 0.363324 53 -0.003401 -0.004506 0.123044 54 -0.064774 -0.063800 0.358249 55 -0.050774 0.130930 0.583637 56 0.035736 -0.016349 0.165149 57 0.045646 0.127434 0.522093 58 -0.034866 -0.026386 0.105263 59 -0.001942 0.030883 0.148427 60 -0.001814 0.038955 0.051546 61 -0.013823 0.032652 0.169259 62 -0.006321 -0.074554 -0.038378 63 0.088080 0.013423 0.074970 64 0.015641 -0.003641 0.019360 65 -0.065659 0.008726 0.080642 66 0.000175 -0.004518 0.024247 67 -0.000523 -0.041743 -0.105009 68 -0.000649 0.058336 -0.146629 69 -0.060572 -0.073073 -0.108211 70 -0.023812 0.063271 -0.061458 71 0.064950 -0.072045 -0.112681 72 0.026722 0.068594 -0.065293 73 0.001790 -0.000396 -0.055105 74 -0.000449 0.017199 -0.016699 75 -0.006491 0.001741 -0.034299 76 -0.000586 0.014191 0.005138 77 0.009117 0.001436 -0.037800 78 0.006140 0.011872 -0.003904 79 0.000124 0.007902 0.024425 80 0.000262 -0.012575 0.012789 81 0.008801 0.016513 -0.012240 82 0.006086 -0.014402 0.013836 83 -0.006155 0.016815 -0.007336 84 -0.004915 -0.016717 0.020592 85 -0.006106 0.036109 0.102007 86 -0.003933 0.038777 0.077468 87 -0.001790 0.034830 0.092275 88 -0.003640 0.042217 0.079555 89 0.005756 0.034539 0.109808 90 0.004584 0.038241 0.083464 91 -0.009271 -0.027086 -0.102559 92 -0.001101 -0.012002 -0.108505 93 0.000301 -0.029363 -0.098156 94 0.000939 -0.007733 -0.104024 95 0.008053 -0.029731 -0.110414 96 -0.000365 -0.006697 -0.105265 97 0.000185 0.023570 0.155687 98 0.000991 0.019763 0.160096 99 0.001483 0.022720 0.152113 100 0.001454 0.020930 0.159106 101 -0.001121 0.021535 0.151711 102 -0.000811 0.020294 0.159522 103 0.002153 -0.014796 0.012983 104 0.002149 -0.021174 0.015031 105 -0.003150 -0.014585 0.014669 106 -0.001417 -0.019277 0.013647 107 0.001392 -0.013530 0.015866 108 0.000470 -0.018498 0.017360 109 0.001703 -0.170158 -0.168288 110 0.000889 -0.169589 -0.172175 111 -0.001695 -0.169166 -0.168648 112 -0.000891 -0.168954 -0.171744 113 -0.001073 -0.168140 -0.168208 114 -0.000923 -0.170790 -0.171376 115 -0.001854 0.067856 -0.201903 116 -0.001892 0.071599 -0.203530 117 0.001051 0.067463 -0.200627 118 -0.000019 0.069835 -0.204447 119 0.000503 0.065743 -0.204685 120 0.000038 0.071088 -0.203307 121 -0.000619 0.067608 -0.342138 122 -0.000433 0.066172 -0.338910 123 0.000020 0.068528 -0.337114 124 0.000265 0.067144 -0.335798 125 0.000463 0.066981 -0.350043 126 0.000359 0.064864 -0.350247 127 -0.000090 -0.029881 -0.205301 128 -0.000019 -0.030590 -0.207516 129 0.000040 -0.030752 -0.210272 130 -0.000043 -0.031077 -0.209703 131 0.000064 -0.028756 -0.196997 132 -0.000007 -0.028968 -0.195906 133 0.018725 0.283040 0.094153 ---------------------------------------- Tot 0.063499 -0.004492 -0.995101 ---------------------------------------- Max 0.743941 Res 0.100496 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.283040 constrained Stress-tensor-Voigt (kbar): -19.71 -18.91 -9.34 0.01 -0.54 -0.01 (Free)E + p*V (eV/cell) -117928.3976 Target enthalpy (eV/cell) -117981.2929 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.765 1.816 -0.021 1.738 1.747 1.741 -0.097 -0.084 -0.103 0.007 0.004 0.003 0.006 0.008 2 6.749 1.846 -0.027 1.662 1.905 1.624 -0.078 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 3 6.742 1.846 -0.026 1.644 1.897 1.642 -0.075 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 4 6.749 1.865 -0.033 1.634 1.864 1.669 -0.077 -0.132 -0.074 0.006 0.007 0.006 0.007 0.006 5 6.742 1.846 -0.026 1.644 1.897 1.642 -0.075 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 6 6.748 1.865 -0.033 1.634 1.863 1.669 -0.077 -0.132 -0.074 0.006 0.007 0.006 0.007 0.006 7 6.759 1.845 -0.027 1.628 1.926 1.654 -0.076 -0.143 -0.075 0.007 0.006 0.004 0.006 0.006 8 6.739 1.846 -0.025 1.634 1.889 1.651 -0.076 -0.134 -0.076 0.007 0.006 0.004 0.006 0.007 9 6.765 1.816 -0.021 1.738 1.747 1.741 -0.097 -0.084 -0.103 0.007 0.004 0.003 0.006 0.008 10 6.749 1.846 -0.027 1.662 1.904 1.624 -0.078 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.747 1.865 -0.033 1.661 1.874 1.632 -0.071 -0.133 -0.078 0.006 0.006 0.005 0.007 0.007 12 6.766 1.817 -0.022 1.741 1.747 1.739 -0.105 -0.085 -0.094 0.008 0.007 0.004 0.004 0.006 25 6.794 1.859 -0.040 1.759 1.742 1.746 -0.101 -0.105 -0.097 0.006 0.007 0.006 0.007 0.006 26 6.797 1.859 -0.041 1.750 1.755 1.748 -0.100 -0.108 -0.100 0.006 0.008 0.005 0.008 0.007 27 6.794 1.859 -0.040 1.759 1.741 1.746 -0.101 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.796 1.859 -0.040 1.749 1.754 1.748 -0.100 -0.108 -0.100 0.006 0.008 0.005 0.008 0.007 29 6.832 1.859 -0.046 1.785 1.746 1.772 -0.111 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.796 1.858 -0.040 1.756 1.740 1.755 -0.099 -0.105 -0.102 0.006 0.007 0.006 0.008 0.006 31 6.790 1.859 -0.040 1.747 1.754 1.741 -0.099 -0.107 -0.097 0.006 0.007 0.005 0.007 0.006 32 6.822 1.860 -0.045 1.775 1.740 1.774 -0.107 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.791 1.859 -0.040 1.747 1.754 1.741 -0.099 -0.107 -0.097 0.006 0.007 0.005 0.007 0.006 34 6.823 1.860 -0.045 1.775 1.740 1.774 -0.107 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 35 6.795 1.860 -0.041 1.745 1.749 1.754 -0.099 -0.107 -0.099 0.006 0.008 0.005 0.007 0.006 36 6.796 1.859 -0.041 1.743 1.757 1.748 -0.099 -0.107 -0.098 0.006 0.008 0.006 0.007 0.006 49 6.809 1.855 -0.040 1.757 1.753 1.758 -0.101 -0.105 -0.102 0.007 0.007 0.006 0.007 0.006 50 6.819 1.855 -0.041 1.769 1.752 1.763 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 51 6.828 1.854 -0.042 1.771 1.759 1.768 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.817 1.855 -0.041 1.768 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.828 1.854 -0.042 1.771 1.760 1.768 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.818 1.855 -0.041 1.768 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.811 1.856 -0.041 1.756 1.756 1.760 -0.101 -0.108 -0.101 0.007 0.008 0.006 0.008 0.007 56 6.826 1.856 -0.043 1.767 1.761 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.811 1.856 -0.041 1.757 1.755 1.761 -0.101 -0.107 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.826 1.856 -0.043 1.767 1.760 1.768 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.825 1.856 -0.043 1.767 1.762 1.766 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.830 1.855 -0.043 1.768 1.763 1.771 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.765 1.749 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.156 0.362 0.220 1.969 1.981 1.970 1.981 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.229 0.213 14 11.136 0.308 0.259 1.955 1.973 1.963 1.972 1.951 0.010 0.009 0.011 0.010 0.011 0.232 0.237 0.235 15 11.156 0.362 0.220 1.969 1.981 1.970 1.981 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.229 0.213 16 11.136 0.309 0.259 1.955 1.973 1.963 1.972 1.951 0.010 0.009 0.011 0.010 0.011 0.232 0.237 0.235 17 11.145 0.300 0.294 1.979 1.967 1.969 1.982 1.968 0.006 0.008 0.008 0.006 0.004 0.223 0.231 0.199 18 11.143 0.334 0.235 1.956 1.981 1.968 1.977 1.969 0.008 0.006 0.010 0.008 0.009 0.204 0.233 0.243 19 11.145 0.326 0.248 1.949 1.974 1.965 1.975 1.960 0.010 0.009 0.011 0.008 0.010 0.234 0.235 0.229 20 11.154 0.297 0.300 1.971 1.977 1.969 1.970 1.976 0.004 0.007 0.009 0.007 0.006 0.208 0.232 0.221 21 11.145 0.326 0.248 1.950 1.974 1.965 1.975 1.960 0.010 0.009 0.011 0.009 0.010 0.234 0.235 0.229 22 11.153 0.296 0.301 1.971 1.977 1.969 1.970 1.976 0.004 0.007 0.009 0.007 0.006 0.208 0.232 0.221 23 11.131 0.320 0.248 1.955 1.974 1.960 1.973 1.955 0.011 0.009 0.011 0.009 0.011 0.231 0.235 0.231 24 11.164 0.327 0.251 1.965 1.974 1.970 1.976 1.951 0.009 0.008 0.010 0.007 0.009 0.235 0.236 0.236 37 11.207 0.396 0.207 1.977 1.979 1.975 1.978 1.972 0.006 0.005 0.008 0.006 0.006 0.233 0.226 0.235 38 11.179 0.367 0.218 1.973 1.979 1.972 1.979 1.974 0.006 0.006 0.008 0.005 0.007 0.233 0.223 0.229 39 11.168 0.335 0.236 1.976 1.979 1.973 1.978 1.974 0.005 0.005 0.007 0.005 0.006 0.229 0.228 0.231 40 11.190 0.375 0.216 1.974 1.979 1.972 1.978 1.974 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.230 41 11.168 0.335 0.236 1.976 1.979 1.973 1.979 1.974 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 42 11.190 0.375 0.216 1.974 1.979 1.972 1.979 1.974 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.230 43 11.200 0.390 0.208 1.974 1.978 1.974 1.979 1.976 0.006 0.005 0.008 0.005 0.006 0.230 0.223 0.236 44 11.183 0.343 0.237 1.976 1.978 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.230 0.233 45 11.184 0.347 0.233 1.974 1.979 1.972 1.978 1.975 0.006 0.005 0.007 0.006 0.006 0.228 0.230 0.238 46 11.167 0.334 0.236 1.975 1.978 1.973 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.227 0.230 47 11.199 0.388 0.209 1.974 1.978 1.974 1.979 1.976 0.006 0.005 0.008 0.005 0.006 0.230 0.223 0.236 48 11.183 0.342 0.237 1.976 1.978 1.972 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.231 0.233 61 11.166 0.329 0.237 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.226 0.232 62 11.174 0.327 0.241 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.232 0.232 63 11.168 0.327 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.232 64 11.161 0.318 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.230 0.227 0.232 65 11.169 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.232 66 11.161 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.227 0.232 67 11.167 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.227 0.229 68 11.177 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.230 0.231 69 11.180 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.231 0.230 70 11.172 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 71 11.179 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.233 0.231 0.230 72 11.172 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.169 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.229 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.036 0.497 0.036 0.204 0.232 0.207 0.114 0.073 0.111 0.139 0.104 0.071 0.107 0.142 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 408 MB siesta: ============================== Begin CG move = 53 ============================== outcoor: Atomic coordinates (fractional): 0.46506048 0.42660145 0.38027447 1 1 O 0.48353438 0.91156754 0.37651611 1 2 O 0.98761123 0.16907030 0.37581527 1 3 O 0.98225480 0.67220734 0.37959449 1 4 O 0.64779391 0.16915560 0.37583357 1 5 O 0.65315473 0.67227205 0.37956066 1 6 O 0.81756658 0.42186360 0.37866658 1 7 O 0.81758562 0.92266776 0.37428599 1 8 O 0.17048533 0.42661485 0.38034829 1 9 O 0.15197250 0.91164225 0.37658200 1 10 O 0.31771138 0.15737000 0.37922042 1 11 O 0.31778395 0.64771517 0.38025453 1 12 O 0.65077405 0.33795388 0.36966727 2 13 Zn 0.65278101 0.83610633 0.36614076 2 14 Zn 0.98449813 0.33796971 0.36973173 2 15 Zn 0.98264226 0.83619682 0.36631215 2 16 Zn 0.31766156 0.30733677 0.36158882 2 17 Zn 0.31768504 0.82859307 0.36796447 2 18 Zn 0.48490672 0.07821215 0.36699309 2 19 Zn 0.50699362 0.59748653 0.36086870 2 20 Zn 0.15057658 0.07825481 0.36690260 2 21 Zn 0.12852090 0.59746078 0.36093380 2 22 Zn 0.81766293 0.08953503 0.36554981 2 23 Zn 0.81769260 0.58806654 0.36814773 2 24 Zn 0.64806059 0.33622092 0.32561982 1 25 O 0.65108111 0.82831001 0.32284076 1 26 O 0.98754543 0.33621807 0.32570121 1 27 O 0.98438708 0.82845048 0.32295870 1 28 O 0.31774835 0.32974291 0.32154513 1 29 O 0.31768090 0.82923009 0.32459157 1 30 O 0.48484999 0.08217484 0.32271891 1 31 O 0.48396098 0.58317241 0.32073196 1 32 O 0.15066993 0.08213575 0.32273312 1 33 O 0.15179742 0.58306336 0.32080805 1 34 O 0.81762532 0.08511155 0.32195648 1 35 O 0.81780774 0.58128406 0.32397444 1 36 O 0.81779958 0.41280352 0.31088549 2 37 Zn 0.81772506 0.91504669 0.30967377 2 38 Zn 0.14973032 0.41286839 0.30884909 2 39 Zn 0.15096093 0.91335258 0.30973339 2 40 Zn 0.48573743 0.41288191 0.30885324 2 41 Zn 0.48441024 0.91337239 0.30973364 2 42 Zn 0.65019790 0.17089345 0.30937594 2 43 Zn 0.65765301 0.66360781 0.30761202 2 44 Zn 0.31773622 0.16057888 0.30773179 2 45 Zn 0.31779146 0.67040198 0.30742937 2 46 Zn 0.98514730 0.17098699 0.30945095 2 47 Zn 0.97849541 0.66370875 0.30774282 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31781749 0.49985917 0.39172016 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 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 -7.2409 D Electric field for dipole correction = 0.000000 0.000000 0.002001 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.2190 -117981.2114 -117981.2874 0.0112 -5.0701 Dipole moment in unit cell = 0.0000 0.0000 -7.9658 D Electric field for dipole correction = 0.000000 0.000000 0.002202 Ry/Bohr/e siesta: 2 -117981.3209 -117981.2046 -117981.2814 0.3601 -4.9695 Dipole moment in unit cell = 0.0000 0.0000 -7.2753 D Electric field for dipole correction = 0.000000 0.000000 0.002011 Ry/Bohr/e siesta: 3 -117981.2191 -117981.2113 -117981.2857 0.0105 -5.0680 Dipole moment in unit cell = 0.0000 0.0000 -7.2794 D Electric field for dipole correction = 0.000000 0.000000 0.002012 Ry/Bohr/e siesta: 4 -117981.2192 -117981.2115 -117981.2875 0.0103 -5.0679 Dipole moment in unit cell = 0.0000 0.0000 -7.2646 D Electric field for dipole correction = 0.000000 0.000000 0.002008 Ry/Bohr/e siesta: 5 -117981.2188 -117981.2122 -117981.2881 0.0094 -5.0704 Dipole moment in unit cell = 0.0000 0.0000 -7.2887 D Electric field for dipole correction = 0.000000 0.000000 0.002015 Ry/Bohr/e siesta: 6 -117981.2188 -117981.2143 -117981.2906 0.0060 -5.0713 Dipole moment in unit cell = 0.0000 0.0000 -7.2950 D Electric field for dipole correction = 0.000000 0.000000 0.002016 Ry/Bohr/e siesta: 7 -117981.2188 -117981.2150 -117981.2910 0.0050 -5.0713 Dipole moment in unit cell = 0.0000 0.0000 -7.2984 D Electric field for dipole correction = 0.000000 0.000000 0.002017 Ry/Bohr/e siesta: 8 -117981.2188 -117981.2163 -117981.2923 0.0031 -5.0719 Dipole moment in unit cell = 0.0000 0.0000 -7.2978 D Electric field for dipole correction = 0.000000 0.000000 0.002017 Ry/Bohr/e siesta: 9 -117981.2186 -117981.2166 -117981.2925 0.0026 -5.0720 Dipole moment in unit cell = 0.0000 0.0000 -7.2971 D Electric field for dipole correction = 0.000000 0.000000 0.002017 Ry/Bohr/e siesta: 10 -117981.2185 -117981.2175 -117981.2936 0.0013 -5.0720 Dipole moment in unit cell = 0.0000 0.0000 -7.2916 D Electric field for dipole correction = 0.000000 0.000000 0.002015 Ry/Bohr/e siesta: 11 -117981.2185 -117981.2181 -117981.2943 0.0007 -5.0718 Dipole moment in unit cell = 0.0000 0.0000 -7.2911 D Electric field for dipole correction = 0.000000 0.000000 0.002015 Ry/Bohr/e siesta: 12 -117981.2185 -117981.2182 -117981.2944 0.0006 -5.0716 Dipole moment in unit cell = 0.0000 0.0000 -7.2879 D Electric field for dipole correction = 0.000000 0.000000 0.002014 Ry/Bohr/e siesta: 13 -117981.2187 -117981.2185 -117981.2946 0.0003 -5.0714 Dipole moment in unit cell = 0.0000 0.0000 -7.2860 D Electric field for dipole correction = 0.000000 0.000000 0.002014 Ry/Bohr/e siesta: E_KS(eV) = -117981.2185 siesta: Atomic forces (eV/Ang): 1 0.105080 -0.050418 -0.008092 2 0.017614 0.008022 -0.000481 3 -0.008715 0.028709 0.048981 4 -0.016285 0.029548 -0.001281 5 0.008684 0.023082 0.048144 6 0.013243 0.031531 -0.005070 7 0.009217 -0.012167 0.027139 8 0.003067 -0.019613 0.004965 9 -0.117435 -0.056562 -0.017702 10 -0.015576 0.017839 -0.001748 11 -0.002498 0.025571 -0.022800 12 0.000602 -0.078624 0.020214 13 0.024007 0.000893 -0.011394 14 -0.013698 0.006405 0.007885 15 -0.012849 -0.000584 -0.027943 16 0.008653 0.008190 0.011221 17 0.002858 0.008169 0.014697 18 0.001776 -0.033188 -0.010594 19 -0.020189 0.036684 0.090882 20 -0.069663 -0.015991 -0.002159 21 0.011512 0.020923 0.089620 22 0.064594 -0.009805 0.007821 23 0.002491 0.009804 0.005969 24 0.003096 0.045079 0.010794 25 -0.000935 -0.027621 0.006191 26 0.002728 0.013432 -0.012877 27 -0.002427 -0.013261 -0.003343 28 -0.007166 0.016141 -0.008360 29 -0.002313 -0.000718 -0.021180 30 0.001401 -0.008101 0.008356 31 -0.018875 0.008200 0.027170 32 0.027672 0.005001 0.001159 33 0.012018 0.011538 0.022959 34 -0.024935 -0.002574 0.008293 35 0.001999 0.019112 0.011452 36 0.007978 -0.020051 0.013696 37 -0.005778 0.000590 -0.001035 38 0.008028 0.021264 -0.009402 39 0.011153 0.009328 0.013868 40 0.008107 0.002621 0.009037 41 -0.017877 0.006737 0.014909 42 -0.011082 0.004222 0.011860 43 -0.014344 -0.037620 -0.002676 44 0.036340 0.005263 0.000026 45 -0.000743 0.005149 -0.028989 46 -0.002077 -0.005478 -0.004326 47 0.020592 -0.061280 -0.004771 48 -0.018291 0.001533 0.003722 49 0.000603 -0.010292 0.735574 50 0.000039 -0.065704 0.264970 51 0.002936 0.000927 0.117232 52 0.065645 -0.059102 0.364554 53 -0.003197 -0.001783 0.109962 54 -0.064517 -0.065812 0.358601 55 -0.050231 0.131555 0.581334 56 0.034003 -0.016767 0.164226 57 0.045077 0.127836 0.519519 58 -0.033946 -0.026958 0.106160 59 -0.001830 0.029540 0.158531 60 -0.001290 0.038352 0.046813 61 -0.013613 0.032403 0.168918 62 -0.005367 -0.073048 -0.039112 63 0.084867 0.015450 0.076000 64 0.017015 -0.003406 0.015679 65 -0.062616 0.010438 0.081480 66 -0.002257 -0.004549 0.021281 67 -0.001269 -0.047101 -0.105436 68 -0.001135 0.061493 -0.148679 69 -0.060282 -0.075016 -0.109521 70 -0.023854 0.063225 -0.061837 71 0.065438 -0.074068 -0.114724 72 0.027279 0.069487 -0.066338 73 0.001702 -0.000341 -0.054817 74 -0.000632 0.017020 -0.015838 75 -0.006000 0.001439 -0.034701 76 -0.000789 0.014144 0.006617 77 0.008694 0.001197 -0.038385 78 0.006510 0.011830 -0.002823 79 0.000247 0.008745 0.024737 80 0.000372 -0.013197 0.013654 81 0.008650 0.016838 -0.011270 82 0.006055 -0.014635 0.014065 83 -0.006108 0.017164 -0.006174 84 -0.004977 -0.017050 0.021138 85 -0.005851 0.035731 0.101856 86 -0.003985 0.039148 0.077180 87 -0.001861 0.034500 0.092857 88 -0.003761 0.042443 0.078663 89 0.005577 0.034126 0.109576 90 0.004751 0.038570 0.082921 91 -0.009138 -0.027309 -0.103059 92 -0.001265 -0.011619 -0.108635 93 0.000375 -0.029399 -0.098759 94 0.001035 -0.007627 -0.104237 95 0.007841 -0.030034 -0.111060 96 -0.000295 -0.006327 -0.105499 97 0.000192 0.023678 0.155717 98 0.001015 0.019722 0.160360 99 0.001429 0.022857 0.152191 100 0.001458 0.020859 0.159336 101 -0.001079 0.021676 0.151833 102 -0.000828 0.020241 0.159792 103 0.002133 -0.014817 0.013242 104 0.002153 -0.021253 0.015113 105 -0.003114 -0.014573 0.014901 106 -0.001415 -0.019392 0.013710 107 0.001350 -0.013520 0.016054 108 0.000489 -0.018599 0.017390 109 0.001681 -0.170146 -0.168302 110 0.000881 -0.169565 -0.172361 111 -0.001682 -0.169164 -0.168638 112 -0.000899 -0.168943 -0.171897 113 -0.001060 -0.168134 -0.168272 114 -0.000906 -0.170762 -0.171529 115 -0.001841 0.067775 -0.201979 116 -0.001876 0.071652 -0.203542 117 0.001053 0.067384 -0.200729 118 -0.000018 0.069894 -0.204488 119 0.000485 0.065650 -0.204729 120 0.000028 0.071154 -0.203351 121 -0.000618 0.067652 -0.341992 122 -0.000438 0.066167 -0.338738 123 0.000025 0.068569 -0.336968 124 0.000264 0.067142 -0.335629 125 0.000461 0.067035 -0.349900 126 0.000366 0.064860 -0.350090 127 -0.000090 -0.029908 -0.205492 128 -0.000020 -0.030617 -0.207716 129 0.000040 -0.030778 -0.210463 130 -0.000043 -0.031105 -0.209900 131 0.000064 -0.028783 -0.197189 132 -0.000006 -0.028996 -0.196105 133 0.008451 0.164945 0.051716 ---------------------------------------- Tot 0.043488 -0.000757 -1.030642 ---------------------------------------- Max 0.735574 Res 0.097980 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.164945 constrained Stress-tensor-Voigt (kbar): -19.66 -18.89 -9.35 0.00 -0.51 -0.01 (Free)E + p*V (eV/cell) -117928.4721 Target enthalpy (eV/cell) -117981.2946 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.764 1.815 -0.021 1.737 1.747 1.739 -0.096 -0.084 -0.103 0.007 0.004 0.003 0.006 0.008 2 6.749 1.847 -0.027 1.662 1.904 1.624 -0.078 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 3 6.742 1.846 -0.026 1.644 1.897 1.643 -0.075 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 4 6.749 1.865 -0.033 1.634 1.864 1.669 -0.077 -0.132 -0.074 0.006 0.007 0.006 0.007 0.006 5 6.742 1.846 -0.026 1.644 1.897 1.642 -0.075 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 6 6.748 1.865 -0.033 1.634 1.863 1.669 -0.077 -0.132 -0.074 0.006 0.007 0.006 0.007 0.006 7 6.760 1.844 -0.027 1.628 1.927 1.654 -0.076 -0.143 -0.075 0.007 0.006 0.004 0.006 0.006 8 6.740 1.846 -0.025 1.634 1.890 1.651 -0.076 -0.135 -0.076 0.007 0.006 0.004 0.006 0.007 9 6.763 1.816 -0.021 1.737 1.747 1.739 -0.096 -0.084 -0.103 0.007 0.004 0.003 0.006 0.008 10 6.748 1.847 -0.027 1.662 1.903 1.624 -0.078 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.747 1.865 -0.033 1.661 1.873 1.632 -0.071 -0.133 -0.078 0.006 0.006 0.005 0.007 0.007 12 6.767 1.817 -0.022 1.742 1.746 1.739 -0.106 -0.085 -0.094 0.008 0.007 0.004 0.004 0.006 25 6.794 1.859 -0.040 1.759 1.742 1.745 -0.101 -0.105 -0.097 0.006 0.007 0.006 0.007 0.006 26 6.797 1.859 -0.041 1.750 1.755 1.748 -0.100 -0.108 -0.100 0.006 0.008 0.005 0.008 0.007 27 6.794 1.859 -0.040 1.758 1.741 1.746 -0.101 -0.105 -0.097 0.006 0.007 0.006 0.007 0.006 28 6.796 1.859 -0.040 1.749 1.754 1.748 -0.100 -0.108 -0.100 0.006 0.008 0.005 0.008 0.007 29 6.832 1.859 -0.046 1.785 1.747 1.772 -0.111 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.797 1.858 -0.040 1.756 1.740 1.755 -0.099 -0.105 -0.102 0.006 0.007 0.006 0.008 0.006 31 6.791 1.859 -0.040 1.747 1.754 1.741 -0.099 -0.107 -0.097 0.006 0.007 0.005 0.007 0.006 32 6.822 1.860 -0.045 1.775 1.739 1.774 -0.107 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.791 1.859 -0.040 1.747 1.754 1.742 -0.099 -0.107 -0.097 0.006 0.008 0.005 0.007 0.006 34 6.823 1.860 -0.045 1.775 1.740 1.775 -0.107 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 35 6.795 1.860 -0.041 1.745 1.750 1.754 -0.099 -0.107 -0.099 0.006 0.008 0.005 0.007 0.006 36 6.795 1.859 -0.041 1.744 1.756 1.747 -0.099 -0.107 -0.098 0.006 0.008 0.006 0.007 0.006 49 6.809 1.855 -0.040 1.758 1.753 1.758 -0.101 -0.105 -0.102 0.007 0.007 0.006 0.007 0.006 50 6.819 1.855 -0.041 1.769 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 51 6.828 1.854 -0.042 1.771 1.759 1.768 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.817 1.855 -0.041 1.768 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.829 1.854 -0.042 1.771 1.760 1.768 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.818 1.855 -0.041 1.768 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.811 1.856 -0.041 1.756 1.756 1.760 -0.101 -0.108 -0.101 0.007 0.008 0.006 0.008 0.007 56 6.826 1.856 -0.043 1.767 1.761 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.811 1.856 -0.041 1.757 1.755 1.761 -0.101 -0.107 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.826 1.856 -0.043 1.767 1.760 1.768 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.825 1.856 -0.043 1.766 1.762 1.766 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.830 1.855 -0.043 1.768 1.762 1.771 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.765 1.749 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.155 0.361 0.220 1.969 1.981 1.970 1.981 1.960 0.009 0.007 0.009 0.006 0.009 0.231 0.229 0.213 14 11.136 0.307 0.260 1.955 1.973 1.963 1.972 1.951 0.010 0.009 0.011 0.010 0.011 0.232 0.237 0.235 15 11.155 0.362 0.220 1.969 1.981 1.970 1.981 1.960 0.009 0.007 0.009 0.006 0.009 0.231 0.229 0.213 16 11.136 0.308 0.259 1.955 1.973 1.963 1.972 1.951 0.010 0.009 0.011 0.010 0.011 0.232 0.237 0.235 17 11.146 0.301 0.294 1.979 1.967 1.969 1.982 1.968 0.006 0.008 0.008 0.006 0.004 0.223 0.231 0.200 18 11.144 0.336 0.235 1.956 1.981 1.968 1.977 1.969 0.008 0.006 0.010 0.008 0.009 0.204 0.233 0.243 19 11.146 0.326 0.248 1.950 1.974 1.965 1.975 1.960 0.010 0.009 0.011 0.008 0.010 0.234 0.235 0.229 20 11.154 0.297 0.300 1.971 1.977 1.969 1.970 1.976 0.004 0.007 0.009 0.007 0.006 0.208 0.232 0.220 21 11.146 0.326 0.248 1.950 1.974 1.965 1.975 1.960 0.010 0.009 0.011 0.009 0.010 0.234 0.235 0.230 22 11.153 0.296 0.300 1.971 1.977 1.969 1.970 1.976 0.004 0.007 0.009 0.007 0.006 0.208 0.232 0.220 23 11.131 0.319 0.248 1.955 1.974 1.960 1.973 1.955 0.011 0.009 0.011 0.009 0.011 0.231 0.235 0.231 24 11.164 0.327 0.251 1.965 1.974 1.970 1.976 1.951 0.009 0.008 0.010 0.007 0.009 0.235 0.236 0.236 37 11.207 0.395 0.207 1.977 1.979 1.975 1.978 1.972 0.006 0.005 0.008 0.006 0.006 0.233 0.226 0.236 38 11.180 0.367 0.218 1.973 1.979 1.972 1.979 1.974 0.006 0.006 0.008 0.005 0.007 0.233 0.223 0.229 39 11.168 0.335 0.236 1.976 1.979 1.973 1.978 1.974 0.005 0.005 0.007 0.005 0.006 0.229 0.228 0.231 40 11.190 0.375 0.216 1.974 1.979 1.972 1.978 1.974 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.230 41 11.168 0.335 0.236 1.976 1.979 1.973 1.978 1.974 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 42 11.190 0.375 0.216 1.974 1.979 1.972 1.979 1.974 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.230 43 11.200 0.390 0.208 1.974 1.978 1.974 1.979 1.976 0.006 0.005 0.008 0.005 0.006 0.230 0.223 0.236 44 11.184 0.343 0.237 1.976 1.978 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.230 0.233 45 11.184 0.347 0.233 1.974 1.979 1.972 1.978 1.975 0.006 0.005 0.007 0.006 0.006 0.228 0.230 0.238 46 11.168 0.335 0.236 1.975 1.978 1.973 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.227 0.230 47 11.199 0.388 0.209 1.974 1.978 1.974 1.979 1.976 0.006 0.005 0.008 0.005 0.006 0.230 0.223 0.236 48 11.183 0.341 0.237 1.976 1.978 1.972 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.231 0.233 61 11.166 0.329 0.237 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.226 0.232 62 11.174 0.327 0.241 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.232 0.232 63 11.168 0.327 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.232 64 11.161 0.318 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.227 0.232 65 11.169 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.232 66 11.161 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.227 0.232 67 11.167 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.227 0.229 68 11.177 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.231 0.231 69 11.180 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.231 0.230 70 11.172 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 71 11.179 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.233 0.231 0.229 72 11.172 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.169 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.229 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.039 0.501 0.035 0.204 0.232 0.208 0.114 0.073 0.111 0.139 0.104 0.071 0.106 0.141 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 20. Mean atomic displacement = 0.0043 * Maximum dynamic memory allocated = 409 MB siesta: ============================== Begin CG move = 54 ============================== outcoor: Atomic coordinates (fractional): 0.46539918 0.42650924 0.38031058 1 1 O 0.48324578 0.91162053 0.37650210 1 2 O 0.98764373 0.16918777 0.37592505 1 3 O 0.98234770 0.67231555 0.37957763 1 4 O 0.64779593 0.16921940 0.37594213 1 5 O 0.65303677 0.67235607 0.37953673 1 6 O 0.81768646 0.42201700 0.37875167 1 7 O 0.81763123 0.92257754 0.37430421 1 8 O 0.17009027 0.42649852 0.38036331 1 9 O 0.15223419 0.91171864 0.37656194 1 10 O 0.31764090 0.15766584 0.37915173 1 11 O 0.31779449 0.64726334 0.38028946 1 12 O 0.65093257 0.33797666 0.36959726 2 13 Zn 0.65251998 0.83622403 0.36615274 2 14 Zn 0.98443977 0.33797780 0.36961076 2 15 Zn 0.98291771 0.83631316 0.36633471 2 16 Zn 0.31768480 0.30743436 0.36156972 2 17 Zn 0.31767211 0.82851751 0.36798100 2 18 Zn 0.48487332 0.07833136 0.36719104 2 19 Zn 0.50660873 0.59741312 0.36088087 2 20 Zn 0.15051207 0.07832358 0.36709163 2 21 Zn 0.12888167 0.59743462 0.36096345 2 22 Zn 0.81769664 0.08961539 0.36554269 2 23 Zn 0.81770508 0.58831219 0.36815766 2 24 Zn 0.64792749 0.33591447 0.32562689 1 25 O 0.65112928 0.82841251 0.32279989 1 26 O 0.98762194 0.33594987 0.32569211 1 27 O 0.98428667 0.82860414 0.32293626 1 28 O 0.31771871 0.32981709 0.32157492 1 29 O 0.31771363 0.82912283 0.32460438 1 30 O 0.48458995 0.08222845 0.32277432 1 31 O 0.48415852 0.58331568 0.32071996 1 32 O 0.15093789 0.08217850 0.32278596 1 33 O 0.15167403 0.58309329 0.32081773 1 34 O 0.81760370 0.08518432 0.32198502 1 35 O 0.81787739 0.58112305 0.32400563 1 36 O 0.81773280 0.41274724 0.31094338 2 37 Zn 0.81772975 0.91528823 0.30965562 2 38 Zn 0.14979838 0.41292113 0.30890605 2 39 Zn 0.15105296 0.91337874 0.30974211 2 40 Zn 0.48563178 0.41293712 0.30892922 2 41 Zn 0.48431398 0.91343067 0.30975389 2 42 Zn 0.65001539 0.17071764 0.30938681 2 43 Zn 0.65801582 0.66370307 0.30762109 2 44 Zn 0.31775427 0.16055343 0.30763165 2 45 Zn 0.31781276 0.67032693 0.30746204 2 46 Zn 0.98530603 0.17079097 0.30945651 2 47 Zn 0.97825752 0.66381683 0.30773996 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31781203 0.50023320 0.39174549 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 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 -7.2472 D Electric field for dipole correction = 0.000000 0.000000 0.002003 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.2231 -117981.2064 -117981.2825 0.0135 -5.0744 Dipole moment in unit cell = 0.0000 0.0000 -8.2629 D Electric field for dipole correction = 0.000000 0.000000 0.002284 Ry/Bohr/e siesta: 2 -117981.3836 -117981.1998 -117981.2767 0.4261 -4.8842 Dipole moment in unit cell = 0.0000 0.0000 -7.2975 D Electric field for dipole correction = 0.000000 0.000000 0.002017 Ry/Bohr/e siesta: 3 -117981.2236 -117981.2067 -117981.2844 0.0122 -5.0690 Dipole moment in unit cell = 0.0000 0.0000 -7.2967 D Electric field for dipole correction = 0.000000 0.000000 0.002017 Ry/Bohr/e siesta: 4 -117981.2236 -117981.2070 -117981.2823 0.0120 -5.0690 Dipole moment in unit cell = 0.0000 0.0000 -7.2643 D Electric field for dipole correction = 0.000000 0.000000 0.002008 Ry/Bohr/e siesta: 5 -117981.2228 -117981.2096 -117981.2849 0.0102 -5.0719 Dipole moment in unit cell = 0.0000 0.0000 -7.2902 D Electric field for dipole correction = 0.000000 0.000000 0.002015 Ry/Bohr/e siesta: 6 -117981.2228 -117981.2129 -117981.2891 0.0073 -5.0694 Dipole moment in unit cell = 0.0000 0.0000 -7.2861 D Electric field for dipole correction = 0.000000 0.000000 0.002014 Ry/Bohr/e siesta: 7 -117981.2226 -117981.2132 -117981.2891 0.0071 -5.0701 Dipole moment in unit cell = 0.0000 0.0000 -7.2854 D Electric field for dipole correction = 0.000000 0.000000 0.002014 Ry/Bohr/e siesta: 8 -117981.2226 -117981.2185 -117981.2944 0.0034 -5.0719 Dipole moment in unit cell = 0.0000 0.0000 -7.2860 D Electric field for dipole correction = 0.000000 0.000000 0.002014 Ry/Bohr/e siesta: 9 -117981.2226 -117981.2185 -117981.2944 0.0028 -5.0716 Dipole moment in unit cell = 0.0000 0.0000 -7.2863 D Electric field for dipole correction = 0.000000 0.000000 0.002014 Ry/Bohr/e siesta: 10 -117981.2225 -117981.2202 -117981.2961 0.0014 -5.0710 Dipole moment in unit cell = 0.0000 0.0000 -7.2806 D Electric field for dipole correction = 0.000000 0.000000 0.002012 Ry/Bohr/e siesta: 11 -117981.2224 -117981.2213 -117981.2972 0.0010 -5.0714 Dipole moment in unit cell = 0.0000 0.0000 -7.2842 D Electric field for dipole correction = 0.000000 0.000000 0.002013 Ry/Bohr/e siesta: 12 -117981.2225 -117981.2217 -117981.2977 0.0008 -5.0710 Dipole moment in unit cell = 0.0000 0.0000 -7.2841 D Electric field for dipole correction = 0.000000 0.000000 0.002013 Ry/Bohr/e siesta: 13 -117981.2225 -117981.2220 -117981.2979 0.0007 -5.0709 Dipole moment in unit cell = 0.0000 0.0000 -7.2835 D Electric field for dipole correction = 0.000000 0.000000 0.002013 Ry/Bohr/e siesta: 14 -117981.2224 -117981.2221 -117981.2981 0.0005 -5.0710 Dipole moment in unit cell = 0.0000 0.0000 -7.2834 D Electric field for dipole correction = 0.000000 0.000000 0.002013 Ry/Bohr/e siesta: E_KS(eV) = -117981.2222 siesta: Atomic forces (eV/Ang): 1 0.007455 -0.000818 0.003944 2 0.041716 0.000978 0.014707 3 -0.029134 0.016218 0.030263 4 0.004073 0.018910 -0.009543 5 0.025640 0.017759 0.029730 6 -0.007068 0.020601 -0.018199 7 -0.001455 -0.016917 0.001925 8 -0.005601 -0.005870 -0.006089 9 -0.001577 0.002947 0.002799 10 -0.032582 0.002764 0.017065 11 0.001888 0.008866 0.017207 12 -0.000364 0.089569 -0.015937 13 0.029274 0.000652 0.031003 14 0.026241 0.012244 -0.001420 15 -0.021202 0.001787 0.031860 16 -0.026919 0.005684 0.009266 17 -0.000973 0.055719 0.046162 18 0.003203 -0.036643 -0.028448 19 0.001516 0.021984 0.049915 20 0.008682 0.000239 -0.011022 21 0.009910 0.023325 0.084205 22 -0.021836 -0.010297 -0.016010 23 -0.002107 -0.004395 0.027176 24 -0.000698 -0.011594 0.022805 25 0.012582 -0.000671 0.006446 26 0.002628 0.014563 0.002063 27 -0.016317 0.007014 -0.007901 28 0.001852 0.006513 -0.001930 29 -0.000282 -0.014439 -0.051890 30 -0.004278 -0.007001 0.011297 31 0.001980 0.005530 0.031114 32 0.020485 0.000990 0.007736 33 -0.010765 0.007509 0.024723 34 -0.021507 0.006770 0.011091 35 0.003772 0.027787 0.008491 36 0.006592 -0.014665 0.012743 37 0.007365 -0.008987 -0.018217 38 0.005386 0.026329 -0.000211 39 -0.003750 -0.002135 -0.033388 40 0.000392 0.010045 0.017478 41 0.001634 0.003876 -0.039231 42 -0.001545 0.008515 0.008188 43 -0.005314 -0.026415 -0.012464 44 0.038658 0.004146 -0.008849 45 -0.004184 0.010056 0.035802 46 -0.010415 0.003776 -0.037532 47 0.014141 -0.042191 -0.009533 48 -0.011558 -0.006195 0.014868 49 0.000383 -0.010948 0.747806 50 0.000775 -0.062089 0.258130 51 0.002965 -0.001769 0.136046 52 0.066438 -0.056097 0.366465 53 -0.003509 -0.005176 0.135282 54 -0.066130 -0.061932 0.362140 55 -0.051704 0.127933 0.584342 56 0.037661 -0.016251 0.167227 57 0.046668 0.123920 0.521697 58 -0.035791 -0.025822 0.107623 59 -0.002071 0.031341 0.132315 60 -0.002386 0.038939 0.056587 61 -0.014071 0.033588 0.167346 62 -0.006611 -0.076429 -0.039894 63 0.090819 0.011035 0.072651 64 0.016134 -0.005284 0.021246 65 -0.068132 0.006907 0.077913 66 0.000274 -0.006297 0.025105 67 -0.000336 -0.036359 -0.104861 68 -0.000056 0.057863 -0.146188 69 -0.060123 -0.071392 -0.104991 70 -0.023115 0.063035 -0.061055 71 0.064209 -0.070201 -0.109939 72 0.025421 0.068288 -0.063958 73 0.001833 -0.000448 -0.054860 74 -0.000344 0.017357 -0.017087 75 -0.006964 0.002013 -0.033626 76 -0.000587 0.014464 0.004693 77 0.009559 0.001630 -0.036970 78 0.006059 0.012163 -0.004261 79 0.000050 0.007022 0.024489 80 0.000152 -0.012332 0.012658 81 0.008835 0.016020 -0.012508 82 0.006093 -0.014149 0.014153 83 -0.006153 0.016316 -0.007739 84 -0.004844 -0.016420 0.020716 85 -0.006276 0.036465 0.101801 86 -0.003958 0.038475 0.077417 87 -0.001746 0.035127 0.091368 88 -0.003595 0.042007 0.079676 89 0.005889 0.034908 0.109627 90 0.004556 0.037976 0.083536 91 -0.009399 -0.026902 -0.102382 92 -0.001032 -0.012306 -0.108672 93 0.000256 -0.029271 -0.098025 94 0.000883 -0.007864 -0.104226 95 0.008231 -0.029537 -0.110187 96 -0.000380 -0.006991 -0.105339 97 0.000171 0.023514 0.155850 98 0.000987 0.019832 0.160013 99 0.001540 0.022627 0.152239 100 0.001462 0.021043 0.159043 101 -0.001156 0.021447 0.151805 102 -0.000807 0.020386 0.159436 103 0.002147 -0.014842 0.012908 104 0.002173 -0.021157 0.015128 105 -0.003180 -0.014662 0.014630 106 -0.001429 -0.019224 0.013751 107 0.001415 -0.013599 0.015845 108 0.000466 -0.018428 0.017478 109 0.001732 -0.170144 -0.168401 110 0.000897 -0.169599 -0.172134 111 -0.001708 -0.169151 -0.168765 112 -0.000897 -0.168968 -0.171712 113 -0.001087 -0.168124 -0.168294 114 -0.000926 -0.170817 -0.171347 115 -0.001879 0.067942 -0.201901 116 -0.001912 0.071516 -0.203552 117 0.001066 0.067544 -0.200612 118 -0.000008 0.069753 -0.204459 119 0.000507 0.065825 -0.204708 120 0.000046 0.071001 -0.203317 121 -0.000624 0.067587 -0.342064 122 -0.000438 0.066208 -0.338862 123 0.000031 0.068509 -0.337048 124 0.000267 0.067186 -0.335748 125 0.000454 0.066969 -0.349974 126 0.000369 0.064910 -0.350197 127 -0.000091 -0.029896 -0.205377 128 -0.000020 -0.030598 -0.207600 129 0.000040 -0.030768 -0.210350 130 -0.000042 -0.031085 -0.209788 131 0.000064 -0.028771 -0.197073 132 -0.000006 -0.028976 -0.195990 133 -0.002457 -0.124481 0.060000 ---------------------------------------- Tot 0.057627 -0.032537 -1.013602 ---------------------------------------- Max 0.747806 Res 0.097636 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.124481 constrained Stress-tensor-Voigt (kbar): -19.61 -18.95 -9.28 0.01 -0.45 -0.00 (Free)E + p*V (eV/cell) -117928.5411 Target enthalpy (eV/cell) -117981.2982 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.761 1.815 -0.021 1.736 1.747 1.736 -0.096 -0.084 -0.101 0.007 0.004 0.003 0.006 0.008 2 6.750 1.846 -0.027 1.662 1.906 1.624 -0.078 -0.139 -0.073 0.007 0.006 0.004 0.006 0.006 3 6.741 1.846 -0.026 1.644 1.897 1.642 -0.075 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 4 6.749 1.865 -0.033 1.633 1.865 1.669 -0.077 -0.132 -0.074 0.006 0.007 0.006 0.007 0.006 5 6.742 1.846 -0.026 1.644 1.897 1.642 -0.075 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 6 6.748 1.865 -0.033 1.633 1.864 1.669 -0.077 -0.132 -0.074 0.006 0.007 0.006 0.007 0.006 7 6.758 1.845 -0.027 1.627 1.925 1.655 -0.076 -0.143 -0.075 0.007 0.006 0.004 0.006 0.006 8 6.739 1.846 -0.025 1.634 1.889 1.651 -0.076 -0.134 -0.076 0.007 0.006 0.004 0.006 0.007 9 6.760 1.815 -0.020 1.736 1.747 1.736 -0.096 -0.084 -0.101 0.007 0.004 0.003 0.006 0.008 10 6.750 1.846 -0.027 1.662 1.906 1.624 -0.078 -0.139 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.749 1.864 -0.033 1.661 1.876 1.633 -0.071 -0.133 -0.078 0.006 0.006 0.005 0.007 0.007 12 6.772 1.818 -0.024 1.749 1.746 1.740 -0.108 -0.085 -0.095 0.009 0.007 0.004 0.004 0.006 25 6.794 1.859 -0.040 1.759 1.742 1.746 -0.101 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 26 6.797 1.859 -0.041 1.749 1.755 1.748 -0.100 -0.108 -0.100 0.006 0.008 0.005 0.008 0.007 27 6.794 1.859 -0.040 1.759 1.741 1.746 -0.101 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.796 1.859 -0.040 1.749 1.754 1.747 -0.100 -0.108 -0.100 0.006 0.008 0.005 0.008 0.007 29 6.832 1.859 -0.046 1.785 1.747 1.771 -0.111 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.797 1.858 -0.040 1.756 1.740 1.755 -0.099 -0.105 -0.102 0.006 0.007 0.006 0.008 0.006 31 6.789 1.859 -0.039 1.746 1.754 1.740 -0.099 -0.107 -0.097 0.006 0.007 0.005 0.007 0.006 32 6.822 1.860 -0.045 1.775 1.739 1.774 -0.107 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.790 1.859 -0.039 1.747 1.753 1.741 -0.099 -0.107 -0.097 0.006 0.007 0.005 0.007 0.006 34 6.822 1.860 -0.045 1.775 1.740 1.775 -0.107 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 35 6.795 1.860 -0.041 1.746 1.750 1.753 -0.099 -0.107 -0.099 0.006 0.008 0.005 0.007 0.006 36 6.796 1.860 -0.041 1.743 1.757 1.748 -0.099 -0.107 -0.098 0.006 0.008 0.006 0.007 0.006 49 6.808 1.855 -0.040 1.757 1.753 1.758 -0.101 -0.105 -0.102 0.007 0.007 0.006 0.007 0.006 50 6.819 1.855 -0.041 1.769 1.752 1.763 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 51 6.828 1.854 -0.042 1.771 1.759 1.768 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.817 1.855 -0.041 1.768 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.828 1.854 -0.042 1.771 1.760 1.768 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.817 1.855 -0.041 1.768 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.811 1.856 -0.041 1.756 1.756 1.760 -0.101 -0.108 -0.101 0.007 0.008 0.006 0.008 0.007 56 6.826 1.856 -0.043 1.767 1.761 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.811 1.856 -0.041 1.757 1.755 1.760 -0.101 -0.107 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.826 1.856 -0.043 1.767 1.759 1.768 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.826 1.856 -0.043 1.767 1.761 1.766 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.830 1.855 -0.043 1.768 1.763 1.771 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.765 1.749 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.156 0.361 0.220 1.969 1.980 1.970 1.981 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.229 0.213 14 11.136 0.308 0.259 1.955 1.973 1.963 1.972 1.951 0.010 0.009 0.011 0.010 0.011 0.232 0.237 0.235 15 11.155 0.361 0.221 1.969 1.980 1.970 1.981 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.229 0.213 16 11.136 0.309 0.259 1.955 1.973 1.963 1.972 1.951 0.010 0.009 0.011 0.010 0.011 0.232 0.237 0.235 17 11.145 0.300 0.294 1.979 1.967 1.969 1.982 1.968 0.006 0.008 0.009 0.006 0.004 0.223 0.231 0.200 18 11.144 0.335 0.235 1.956 1.981 1.968 1.977 1.969 0.008 0.006 0.010 0.008 0.009 0.204 0.233 0.243 19 11.145 0.326 0.248 1.949 1.974 1.965 1.976 1.960 0.010 0.009 0.011 0.008 0.010 0.234 0.235 0.229 20 11.154 0.296 0.300 1.971 1.977 1.968 1.970 1.976 0.004 0.007 0.009 0.007 0.006 0.209 0.232 0.220 21 11.145 0.326 0.248 1.950 1.974 1.965 1.975 1.960 0.010 0.009 0.011 0.009 0.010 0.234 0.235 0.229 22 11.153 0.296 0.301 1.971 1.977 1.969 1.970 1.976 0.004 0.007 0.009 0.007 0.006 0.209 0.232 0.220 23 11.132 0.320 0.248 1.955 1.974 1.960 1.973 1.955 0.011 0.009 0.011 0.009 0.011 0.231 0.234 0.231 24 11.164 0.327 0.251 1.965 1.974 1.970 1.976 1.950 0.009 0.008 0.010 0.007 0.009 0.234 0.236 0.237 37 11.207 0.396 0.207 1.977 1.979 1.975 1.978 1.972 0.006 0.005 0.008 0.006 0.006 0.232 0.225 0.235 38 11.179 0.367 0.219 1.973 1.979 1.972 1.979 1.974 0.006 0.006 0.008 0.005 0.006 0.233 0.223 0.229 39 11.168 0.335 0.236 1.976 1.979 1.973 1.979 1.974 0.005 0.005 0.007 0.005 0.006 0.229 0.228 0.231 40 11.190 0.376 0.215 1.974 1.979 1.972 1.978 1.974 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.230 41 11.168 0.335 0.235 1.976 1.979 1.973 1.979 1.974 0.005 0.005 0.007 0.005 0.006 0.229 0.228 0.231 42 11.190 0.376 0.216 1.973 1.979 1.972 1.979 1.974 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.230 43 11.200 0.390 0.208 1.974 1.978 1.974 1.979 1.976 0.006 0.005 0.008 0.005 0.006 0.230 0.223 0.236 44 11.183 0.343 0.236 1.976 1.978 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.230 0.233 45 11.183 0.347 0.233 1.974 1.979 1.972 1.978 1.975 0.005 0.005 0.007 0.006 0.006 0.228 0.229 0.238 46 11.168 0.335 0.236 1.975 1.978 1.973 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.227 0.229 47 11.199 0.388 0.209 1.974 1.978 1.974 1.979 1.976 0.006 0.005 0.008 0.005 0.006 0.230 0.223 0.236 48 11.183 0.342 0.237 1.976 1.978 1.972 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.231 0.233 61 11.166 0.329 0.237 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.227 0.232 62 11.174 0.327 0.241 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.232 0.232 63 11.168 0.327 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.232 64 11.161 0.318 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.230 0.227 0.232 65 11.169 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.232 66 11.161 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.227 0.232 67 11.167 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.227 0.229 68 11.177 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.231 0.231 69 11.180 0.347 0.228 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.231 0.230 70 11.172 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 71 11.179 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.233 0.231 0.230 72 11.172 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.169 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.229 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.040 0.502 0.035 0.204 0.232 0.208 0.113 0.073 0.113 0.139 0.104 0.071 0.106 0.141 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 411 MB siesta: ============================== Begin CG move = 55 ============================== outcoor: Atomic coordinates (fractional): 0.46594111 0.42636170 0.38036835 1 1 O 0.48278401 0.91170531 0.37647967 1 2 O 0.98769574 0.16937573 0.37610071 1 3 O 0.98249634 0.67248868 0.37955065 1 4 O 0.64779916 0.16932147 0.37611584 1 5 O 0.65284803 0.67249051 0.37949844 1 6 O 0.81787828 0.42226244 0.37888780 1 7 O 0.81770419 0.92243318 0.37433336 1 8 O 0.16945818 0.42631239 0.38038733 1 9 O 0.15265290 0.91184086 0.37652985 1 10 O 0.31752814 0.15813918 0.37904183 1 11 O 0.31781135 0.64654040 0.38034536 1 12 O 0.65118619 0.33801311 0.36948524 2 13 Zn 0.65210232 0.83641235 0.36617192 2 14 Zn 0.98434641 0.33799074 0.36941721 2 15 Zn 0.98335843 0.83649930 0.36637079 2 16 Zn 0.31772200 0.30759052 0.36153916 2 17 Zn 0.31765143 0.82839661 0.36800744 2 18 Zn 0.48481987 0.07852209 0.36750774 2 19 Zn 0.50599291 0.59729567 0.36090033 2 20 Zn 0.15040885 0.07843360 0.36739407 2 21 Zn 0.12945891 0.59739277 0.36101089 2 22 Zn 0.81775057 0.08974395 0.36553129 2 23 Zn 0.81772507 0.58870523 0.36817355 2 24 Zn 0.64771452 0.33542414 0.32563821 1 25 O 0.65120635 0.82857650 0.32273449 1 26 O 0.98774435 0.33552075 0.32567754 1 27 O 0.98412601 0.82885000 0.32290036 1 28 O 0.31767127 0.32993576 0.32162260 1 29 O 0.31776601 0.82895120 0.32462489 1 30 O 0.48417390 0.08231422 0.32286298 1 31 O 0.48447458 0.58354490 0.32070075 1 32 O 0.15136661 0.08224690 0.32287049 1 33 O 0.15147660 0.58314119 0.32083321 1 34 O 0.81756912 0.08530075 0.32203068 1 35 O 0.81798882 0.58086543 0.32405553 1 36 O 0.81762595 0.41265720 0.31103600 2 37 Zn 0.81773727 0.91567469 0.30962659 2 38 Zn 0.14990728 0.41300550 0.30899718 2 39 Zn 0.15120021 0.91342060 0.30975606 2 40 Zn 0.48546273 0.41302545 0.30905079 2 41 Zn 0.48415996 0.91352392 0.30978630 2 42 Zn 0.64972337 0.17043635 0.30940419 2 43 Zn 0.65859632 0.66385549 0.30763561 2 44 Zn 0.31778316 0.16051270 0.30747142 2 45 Zn 0.31784685 0.67020684 0.30751430 2 46 Zn 0.98556001 0.17047733 0.30946541 2 47 Zn 0.97787689 0.66398977 0.30773538 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31780330 0.50083165 0.39178602 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 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 -7.1978 D Electric field for dipole correction = 0.000000 0.000000 0.001989 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.2143 -117981.1872 -117981.2631 0.0235 -5.0775 Dipole moment in unit cell = 0.0000 0.0000 -9.5425 D Electric field for dipole correction = 0.000000 0.000000 0.002638 Ry/Bohr/e siesta: 2 -117981.7412 -117981.1444 -117981.2222 0.8987 -4.6085 Dipole moment in unit cell = 0.0000 0.0000 -7.2906 D Electric field for dipole correction = 0.000000 0.000000 0.002015 Ry/Bohr/e siesta: 3 -117981.2145 -117981.1871 -117981.2588 0.0225 -5.0681 Dipole moment in unit cell = 0.0000 0.0000 -7.3060 D Electric field for dipole correction = 0.000000 0.000000 0.002019 Ry/Bohr/e siesta: 4 -117981.2146 -117981.1874 -117981.2624 0.0221 -5.0663 Dipole moment in unit cell = 0.0000 0.0000 -7.2691 D Electric field for dipole correction = 0.000000 0.000000 0.002009 Ry/Bohr/e siesta: 5 -117981.2135 -117981.1903 -117981.2648 0.0199 -5.0697 Dipole moment in unit cell = 0.0000 0.0000 -7.2499 D Electric field for dipole correction = 0.000000 0.000000 0.002004 Ry/Bohr/e siesta: 6 -117981.2128 -117981.1938 -117981.2692 0.0168 -5.0714 Dipole moment in unit cell = 0.0000 0.0000 -7.2951 D Electric field for dipole correction = 0.000000 0.000000 0.002016 Ry/Bohr/e siesta: 7 -117981.2127 -117981.1978 -117981.2739 0.0124 -5.0677 Dipole moment in unit cell = 0.0000 0.0000 -7.2867 D Electric field for dipole correction = 0.000000 0.000000 0.002014 Ry/Bohr/e siesta: 8 -117981.2125 -117981.1986 -117981.2740 0.0119 -5.0691 Dipole moment in unit cell = 0.0000 0.0000 -7.2808 D Electric field for dipole correction = 0.000000 0.000000 0.002012 Ry/Bohr/e siesta: 9 -117981.2128 -117981.2060 -117981.2817 0.0052 -5.0720 Dipole moment in unit cell = 0.0000 0.0000 -7.2764 D Electric field for dipole correction = 0.000000 0.000000 0.002011 Ry/Bohr/e siesta: 10 -117981.2126 -117981.2068 -117981.2824 0.0040 -5.0721 Dipole moment in unit cell = 0.0000 0.0000 -7.2861 D Electric field for dipole correction = 0.000000 0.000000 0.002014 Ry/Bohr/e siesta: 11 -117981.2125 -117981.2086 -117981.2843 0.0022 -5.0702 Dipole moment in unit cell = 0.0000 0.0000 -7.2810 D Electric field for dipole correction = 0.000000 0.000000 0.002012 Ry/Bohr/e siesta: 12 -117981.2123 -117981.2102 -117981.2858 0.0020 -5.0703 Dipole moment in unit cell = 0.0000 0.0000 -7.2816 D Electric field for dipole correction = 0.000000 0.000000 0.002013 Ry/Bohr/e siesta: 13 -117981.2124 -117981.2108 -117981.2865 0.0010 -5.0703 Dipole moment in unit cell = 0.0000 0.0000 -7.2827 D Electric field for dipole correction = 0.000000 0.000000 0.002013 Ry/Bohr/e siesta: 14 -117981.2124 -117981.2113 -117981.2870 0.0011 -5.0700 Dipole moment in unit cell = 0.0000 0.0000 -7.2773 D Electric field for dipole correction = 0.000000 0.000000 0.002011 Ry/Bohr/e siesta: 15 -117981.2125 -117981.2118 -117981.2874 0.0007 -5.0705 Dipole moment in unit cell = 0.0000 0.0000 -7.2776 D Electric field for dipole correction = 0.000000 0.000000 0.002012 Ry/Bohr/e siesta: 16 -117981.2124 -117981.2118 -117981.2875 0.0006 -5.0705 Dipole moment in unit cell = 0.0000 0.0000 -7.2781 D Electric field for dipole correction = 0.000000 0.000000 0.002012 Ry/Bohr/e siesta: 17 -117981.2124 -117981.2118 -117981.2875 0.0005 -5.0704 Dipole moment in unit cell = 0.0000 0.0000 -7.2780 D Electric field for dipole correction = 0.000000 0.000000 0.002012 Ry/Bohr/e siesta: 18 -117981.2123 -117981.2120 -117981.2876 0.0002 -5.0704 Dipole moment in unit cell = 0.0000 0.0000 -7.2784 D Electric field for dipole correction = 0.000000 0.000000 0.002012 Ry/Bohr/e siesta: E_KS(eV) = -117981.2121 siesta: Atomic forces (eV/Ang): 1 -0.161363 0.083413 0.020071 2 0.081545 -0.008218 0.041786 3 -0.063466 0.000896 -0.002484 4 0.036182 0.002914 -0.021615 5 0.053756 0.012518 -0.002106 6 -0.038539 0.002675 -0.038426 7 -0.018471 -0.024676 -0.041299 8 -0.019284 0.016517 -0.022169 9 0.196178 0.101772 0.031402 10 -0.061871 -0.018710 0.050888 11 0.010003 -0.024239 0.087036 12 -0.000755 0.391163 -0.078002 13 0.042106 -0.000119 0.098237 14 0.090742 0.007653 -0.020865 15 -0.038355 0.007579 0.117864 16 -0.099783 -0.000209 -0.006355 17 -0.006122 0.137167 0.090131 18 0.005595 -0.041506 -0.062024 19 0.030315 0.001284 -0.064823 20 0.157724 0.017614 -0.022568 21 0.002315 0.026900 -0.029548 22 -0.154864 -0.002072 -0.034015 23 -0.010007 -0.022428 0.062150 24 -0.004572 -0.092179 0.042762 25 0.034581 0.041155 0.009042 26 0.002128 0.016597 0.024467 27 -0.038164 0.038569 -0.016538 28 0.017042 -0.007933 0.009848 29 0.002524 -0.037332 -0.102549 30 -0.013168 -0.004845 0.017590 31 0.036563 0.000479 0.033392 32 0.009783 -0.006337 0.020309 33 -0.048137 0.001162 0.023333 34 -0.015598 0.021537 0.017485 35 0.007188 0.042101 0.002419 36 0.003616 -0.003769 0.011280 37 0.021260 -0.029191 -0.077886 38 0.000959 0.028074 0.011826 39 -0.024667 -0.012790 -0.083022 40 -0.014438 0.018565 0.026003 41 0.027785 0.001678 -0.103920 42 0.016674 0.009961 0.010226 43 0.003695 -0.015918 -0.028936 44 0.024405 0.004146 -0.016753 45 -0.012265 0.018768 0.163425 46 -0.016816 0.015538 -0.088640 47 0.007886 -0.023803 -0.018285 48 -0.015488 -0.008695 0.019656 49 0.000029 -0.011688 0.767200 50 0.001840 -0.056383 0.246707 51 0.003116 -0.006261 0.166438 52 0.068048 -0.050791 0.369962 53 -0.004430 -0.010686 0.175796 54 -0.068985 -0.055178 0.368470 55 -0.054599 0.121604 0.589440 56 0.044557 -0.015288 0.172123 57 0.049781 0.117271 0.525381 58 -0.039612 -0.023862 0.109668 59 -0.002537 0.034227 0.088294 60 -0.004190 0.039746 0.072097 61 -0.014741 0.035326 0.164770 62 -0.008596 -0.081635 -0.041304 63 0.100284 0.003906 0.066645 64 0.014616 -0.008007 0.030205 65 -0.076945 0.001171 0.071636 66 0.004377 -0.008816 0.031314 67 0.001139 -0.019170 -0.104646 68 0.001627 0.051919 -0.142516 69 -0.059965 -0.065623 -0.097853 70 -0.021822 0.062623 -0.059582 71 0.062430 -0.064105 -0.102518 72 0.022344 0.066215 -0.059896 73 0.001968 -0.000326 -0.054981 74 0.000118 0.017780 -0.018973 75 -0.008322 0.003046 -0.032129 76 -0.000133 0.014954 0.001665 77 0.010776 0.002460 -0.034939 78 0.005281 0.012546 -0.006577 79 -0.000223 0.004391 0.024069 80 -0.000093 -0.011223 0.011077 81 0.008956 0.014788 -0.014200 82 0.006076 -0.013590 0.014240 83 -0.006101 0.015058 -0.010035 84 -0.004580 -0.015619 0.020024 85 -0.006913 0.037636 0.101712 86 -0.003895 0.037442 0.077759 87 -0.001555 0.036084 0.089071 88 -0.003337 0.041264 0.081298 89 0.006335 0.036173 0.109726 90 0.004242 0.037060 0.084444 91 -0.009844 -0.026332 -0.101253 92 -0.000598 -0.013381 -0.108675 93 0.000068 -0.029099 -0.096884 94 0.000624 -0.008190 -0.104200 95 0.008871 -0.028803 -0.108735 96 -0.000544 -0.008011 -0.105049 97 0.000125 0.023303 0.156100 98 0.000951 0.019943 0.159499 99 0.001643 0.022367 0.152349 100 0.001452 0.021227 0.158665 101 -0.001222 0.021140 0.151815 102 -0.000729 0.020536 0.158984 103 0.002194 -0.014919 0.012492 104 0.002219 -0.021032 0.015177 105 -0.003296 -0.014784 0.014278 106 -0.001431 -0.018999 0.013816 107 0.001463 -0.013696 0.015577 108 0.000393 -0.018182 0.017642 109 0.001815 -0.170146 -0.168555 110 0.000914 -0.169614 -0.171854 111 -0.001754 -0.169127 -0.168952 112 -0.000874 -0.168958 -0.171479 113 -0.001125 -0.168112 -0.168372 114 -0.000964 -0.170872 -0.171153 115 -0.001936 0.068192 -0.201830 116 -0.001956 0.071275 -0.203576 117 0.001093 0.067790 -0.200496 118 0.000003 0.069502 -0.204433 119 0.000547 0.066100 -0.204720 120 0.000083 0.070732 -0.203255 121 -0.000659 0.067508 -0.342033 122 -0.000467 0.066304 -0.338907 123 0.000042 0.068419 -0.337013 124 0.000278 0.067273 -0.335819 125 0.000473 0.066883 -0.349930 126 0.000361 0.064992 -0.350237 127 -0.000094 -0.029909 -0.205351 128 -0.000022 -0.030580 -0.207584 129 0.000042 -0.030783 -0.210320 130 -0.000041 -0.031066 -0.209772 131 0.000066 -0.028781 -0.197046 132 -0.000006 -0.028955 -0.195975 133 -0.020226 -0.601214 0.080972 ---------------------------------------- Tot 0.050655 -0.060189 -1.125215 ---------------------------------------- Max 0.767200 Res 0.108123 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.601214 constrained Stress-tensor-Voigt (kbar): -19.50 -19.06 -9.23 0.02 -0.35 0.01 (Free)E + p*V (eV/cell) -117928.5756 Target enthalpy (eV/cell) -117981.2878 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.756 1.814 -0.020 1.734 1.746 1.731 -0.095 -0.084 -0.100 0.007 0.004 0.004 0.006 0.008 2 6.753 1.846 -0.027 1.662 1.909 1.625 -0.078 -0.139 -0.074 0.007 0.006 0.004 0.006 0.006 3 6.741 1.846 -0.026 1.644 1.897 1.641 -0.075 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 4 6.749 1.864 -0.033 1.632 1.866 1.670 -0.077 -0.132 -0.074 0.006 0.007 0.006 0.007 0.006 5 6.741 1.846 -0.026 1.644 1.898 1.641 -0.075 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 6 6.748 1.865 -0.033 1.632 1.865 1.670 -0.077 -0.132 -0.074 0.006 0.007 0.006 0.007 0.006 7 6.755 1.846 -0.027 1.625 1.921 1.656 -0.076 -0.142 -0.075 0.006 0.006 0.004 0.006 0.006 8 6.737 1.847 -0.025 1.633 1.888 1.651 -0.076 -0.134 -0.076 0.007 0.006 0.004 0.006 0.007 9 6.755 1.814 -0.019 1.734 1.746 1.730 -0.095 -0.084 -0.099 0.007 0.004 0.004 0.006 0.008 10 6.753 1.846 -0.027 1.662 1.909 1.625 -0.078 -0.139 -0.074 0.007 0.006 0.004 0.006 0.006 11 6.752 1.862 -0.033 1.663 1.880 1.633 -0.072 -0.134 -0.079 0.006 0.006 0.005 0.007 0.007 12 6.780 1.820 -0.025 1.760 1.746 1.741 -0.112 -0.085 -0.095 0.009 0.008 0.004 0.004 0.006 25 6.796 1.859 -0.041 1.760 1.742 1.746 -0.101 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 26 6.796 1.859 -0.041 1.749 1.755 1.748 -0.100 -0.108 -0.100 0.006 0.007 0.005 0.008 0.007 27 6.796 1.859 -0.041 1.760 1.741 1.747 -0.101 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.795 1.859 -0.040 1.748 1.754 1.747 -0.100 -0.108 -0.100 0.006 0.007 0.005 0.008 0.007 29 6.833 1.859 -0.046 1.787 1.747 1.771 -0.112 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.797 1.858 -0.040 1.755 1.740 1.756 -0.099 -0.105 -0.102 0.006 0.007 0.006 0.008 0.007 31 6.788 1.859 -0.039 1.745 1.753 1.739 -0.098 -0.107 -0.096 0.006 0.007 0.005 0.007 0.006 32 6.822 1.860 -0.045 1.775 1.739 1.774 -0.107 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.788 1.859 -0.039 1.746 1.752 1.739 -0.099 -0.107 -0.096 0.006 0.007 0.005 0.007 0.006 34 6.822 1.860 -0.045 1.774 1.740 1.775 -0.107 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 35 6.796 1.860 -0.041 1.747 1.750 1.753 -0.099 -0.107 -0.099 0.006 0.008 0.005 0.007 0.006 36 6.797 1.860 -0.041 1.743 1.757 1.749 -0.099 -0.108 -0.098 0.006 0.008 0.006 0.007 0.006 49 6.808 1.855 -0.040 1.757 1.753 1.758 -0.101 -0.105 -0.101 0.007 0.007 0.006 0.007 0.006 50 6.819 1.855 -0.042 1.769 1.752 1.763 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.827 1.854 -0.042 1.770 1.759 1.767 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.817 1.855 -0.041 1.768 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.827 1.854 -0.042 1.770 1.760 1.767 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.817 1.855 -0.041 1.767 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.811 1.856 -0.041 1.756 1.756 1.759 -0.101 -0.108 -0.101 0.007 0.008 0.006 0.008 0.007 56 6.826 1.856 -0.043 1.767 1.761 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.811 1.856 -0.041 1.757 1.755 1.760 -0.101 -0.107 -0.101 0.007 0.008 0.006 0.008 0.007 58 6.826 1.856 -0.043 1.767 1.759 1.768 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.827 1.856 -0.044 1.768 1.761 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.830 1.855 -0.043 1.767 1.763 1.771 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.765 1.749 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.157 0.361 0.221 1.969 1.980 1.970 1.981 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.229 0.214 14 11.137 0.310 0.259 1.955 1.973 1.964 1.972 1.951 0.010 0.009 0.011 0.010 0.011 0.232 0.237 0.235 15 11.156 0.359 0.221 1.969 1.980 1.970 1.981 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.229 0.214 16 11.136 0.309 0.259 1.955 1.973 1.963 1.972 1.950 0.010 0.009 0.011 0.010 0.011 0.231 0.237 0.235 17 11.143 0.299 0.294 1.979 1.967 1.969 1.982 1.968 0.006 0.008 0.009 0.006 0.004 0.223 0.231 0.200 18 11.143 0.334 0.236 1.956 1.981 1.969 1.977 1.969 0.008 0.006 0.010 0.008 0.009 0.203 0.233 0.243 19 11.143 0.327 0.248 1.949 1.975 1.965 1.976 1.959 0.010 0.009 0.011 0.008 0.011 0.233 0.235 0.229 20 11.154 0.296 0.300 1.971 1.977 1.968 1.971 1.976 0.004 0.007 0.009 0.007 0.006 0.209 0.232 0.220 21 11.142 0.325 0.248 1.949 1.975 1.965 1.976 1.959 0.010 0.009 0.011 0.008 0.011 0.233 0.235 0.229 22 11.153 0.295 0.301 1.971 1.977 1.969 1.971 1.976 0.004 0.007 0.009 0.007 0.006 0.209 0.232 0.219 23 11.134 0.322 0.247 1.956 1.974 1.960 1.973 1.955 0.011 0.009 0.011 0.009 0.011 0.231 0.234 0.231 24 11.164 0.328 0.251 1.965 1.974 1.970 1.976 1.950 0.009 0.008 0.010 0.007 0.009 0.234 0.236 0.237 37 11.208 0.397 0.206 1.977 1.979 1.975 1.978 1.972 0.006 0.005 0.008 0.006 0.006 0.232 0.225 0.235 38 11.179 0.365 0.219 1.973 1.979 1.972 1.979 1.974 0.006 0.006 0.008 0.005 0.006 0.233 0.224 0.229 39 11.168 0.336 0.235 1.976 1.979 1.974 1.979 1.974 0.005 0.005 0.007 0.005 0.006 0.229 0.228 0.231 40 11.191 0.377 0.215 1.973 1.979 1.972 1.978 1.975 0.006 0.006 0.008 0.005 0.006 0.235 0.225 0.230 41 11.169 0.336 0.235 1.976 1.979 1.974 1.979 1.974 0.005 0.005 0.007 0.005 0.006 0.229 0.228 0.231 42 11.190 0.376 0.215 1.973 1.979 1.972 1.978 1.974 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.230 43 11.200 0.390 0.209 1.974 1.978 1.974 1.979 1.976 0.006 0.005 0.008 0.005 0.006 0.230 0.223 0.236 44 11.183 0.343 0.236 1.976 1.978 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.230 0.233 45 11.183 0.346 0.234 1.974 1.979 1.972 1.977 1.976 0.005 0.005 0.007 0.006 0.006 0.228 0.229 0.238 46 11.168 0.335 0.236 1.975 1.978 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.232 0.227 0.229 47 11.199 0.389 0.209 1.974 1.978 1.974 1.979 1.976 0.006 0.005 0.008 0.005 0.006 0.230 0.223 0.236 48 11.183 0.343 0.236 1.976 1.978 1.972 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.230 0.233 61 11.166 0.329 0.237 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.227 0.232 62 11.174 0.327 0.241 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.232 0.232 63 11.169 0.327 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.232 64 11.161 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.230 0.227 0.232 65 11.169 0.327 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.232 66 11.161 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.227 0.232 67 11.167 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.227 0.229 68 11.178 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.231 0.231 69 11.180 0.348 0.228 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.231 0.230 70 11.172 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 71 11.180 0.347 0.228 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.231 0.230 72 11.172 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.169 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.042 0.503 0.035 0.203 0.232 0.209 0.111 0.073 0.115 0.140 0.104 0.071 0.105 0.140 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 414 MB siesta: ============================== Begin CG move = 56 ============================== outcoor: Atomic coordinates (fractional): 0.46540450 0.42650779 0.38031114 1 1 O 0.48324124 0.91162136 0.37650188 1 2 O 0.98764425 0.16918962 0.37592678 1 3 O 0.98234916 0.67231725 0.37957736 1 4 O 0.64779596 0.16922040 0.37594384 1 5 O 0.65303492 0.67235739 0.37953636 1 6 O 0.81768835 0.42201941 0.37875300 1 7 O 0.81763194 0.92257612 0.37430450 1 8 O 0.17008407 0.42649669 0.38036355 1 9 O 0.15223830 0.91171984 0.37656163 1 10 O 0.31763979 0.15767049 0.37915065 1 11 O 0.31779466 0.64725624 0.38029001 1 12 O 0.65093506 0.33797702 0.36959616 2 13 Zn 0.65251588 0.83622588 0.36615293 2 14 Zn 0.98443886 0.33797792 0.36960886 2 15 Zn 0.98292204 0.83631498 0.36633506 2 16 Zn 0.31768517 0.30743590 0.36156942 2 17 Zn 0.31767191 0.82851632 0.36798126 2 18 Zn 0.48487279 0.07833323 0.36719414 2 19 Zn 0.50660268 0.59741197 0.36088106 2 20 Zn 0.15051106 0.07832466 0.36709460 2 21 Zn 0.12888734 0.59743421 0.36096392 2 22 Zn 0.81769717 0.08961665 0.36554258 2 23 Zn 0.81770528 0.58831605 0.36815782 2 24 Zn 0.64792539 0.33590965 0.32562701 1 25 O 0.65113003 0.82841412 0.32279925 1 26 O 0.98762314 0.33594566 0.32569196 1 27 O 0.98428509 0.82860655 0.32293591 1 28 O 0.31771824 0.32981825 0.32157539 1 29 O 0.31771415 0.82912114 0.32460458 1 30 O 0.48458587 0.08222929 0.32277519 1 31 O 0.48416162 0.58331793 0.32071977 1 32 O 0.15094210 0.08217917 0.32278679 1 33 O 0.15167209 0.58309376 0.32081788 1 34 O 0.81760336 0.08518546 0.32198547 1 35 O 0.81787848 0.58112052 0.32400612 1 36 O 0.81773175 0.41274636 0.31094429 2 37 Zn 0.81772983 0.91529203 0.30965534 2 38 Zn 0.14979945 0.41292196 0.30890694 2 39 Zn 0.15105440 0.91337915 0.30974224 2 40 Zn 0.48563012 0.41293798 0.30893042 2 41 Zn 0.48431246 0.91343159 0.30975421 2 42 Zn 0.65001252 0.17071488 0.30938698 2 43 Zn 0.65802152 0.66370457 0.30762123 2 44 Zn 0.31775456 0.16055303 0.30763008 2 45 Zn 0.31781310 0.67032575 0.30746255 2 46 Zn 0.98530853 0.17078789 0.30945660 2 47 Zn 0.97825378 0.66381853 0.30773991 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31781195 0.50023908 0.39174589 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 New_DM. Step: 57 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 0.0000 -7.3344 D Electric field for dipole correction = 0.000000 0.000000 0.002027 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.2260 -117981.2456 -117981.3213 0.0219 -5.0654 Dipole moment in unit cell = 0.0000 0.0000 -6.0520 D Electric field for dipole correction = 0.000000 0.000000 0.001673 Ry/Bohr/e siesta: 2 -117981.7145 -117981.2119 -117981.2867 0.1303 -5.0945 Dipole moment in unit cell = 0.0000 0.0000 -7.3043 D Electric field for dipole correction = 0.000000 0.000000 0.002019 Ry/Bohr/e siesta: 3 -117981.2239 -117981.2449 -117981.3358 0.0203 -5.0693 Dipole moment in unit cell = 0.0000 0.0000 -7.2911 D Electric field for dipole correction = 0.000000 0.000000 0.002015 Ry/Bohr/e siesta: 4 -117981.2233 -117981.2443 -117981.3202 0.0193 -5.0709 Dipole moment in unit cell = 0.0000 0.0000 -7.2917 D Electric field for dipole correction = 0.000000 0.000000 0.002015 Ry/Bohr/e siesta: 5 -117981.2230 -117981.2394 -117981.3159 0.0137 -5.0712 Dipole moment in unit cell = 0.0000 0.0000 -7.2831 D Electric field for dipole correction = 0.000000 0.000000 0.002013 Ry/Bohr/e siesta: 6 -117981.2229 -117981.2375 -117981.3132 0.0122 -5.0721 Dipole moment in unit cell = 0.0000 0.0000 -7.2819 D Electric field for dipole correction = 0.000000 0.000000 0.002013 Ry/Bohr/e siesta: 7 -117981.2227 -117981.2304 -117981.3064 0.0070 -5.0697 Dipole moment in unit cell = 0.0000 0.0000 -7.2763 D Electric field for dipole correction = 0.000000 0.000000 0.002011 Ry/Bohr/e siesta: 8 -117981.2227 -117981.2293 -117981.3053 0.0061 -5.0705 Dipole moment in unit cell = 0.0000 0.0000 -7.2715 D Electric field for dipole correction = 0.000000 0.000000 0.002010 Ry/Bohr/e siesta: 9 -117981.2227 -117981.2251 -117981.3013 0.0029 -5.0711 Dipole moment in unit cell = 0.0000 0.0000 -7.2774 D Electric field for dipole correction = 0.000000 0.000000 0.002011 Ry/Bohr/e siesta: 10 -117981.2227 -117981.2243 -117981.3004 0.0023 -5.0707 Dipole moment in unit cell = 0.0000 0.0000 -7.2863 D Electric field for dipole correction = 0.000000 0.000000 0.002014 Ry/Bohr/e siesta: 11 -117981.2227 -117981.2237 -117981.2997 0.0018 -5.0702 Dipole moment in unit cell = 0.0000 0.0000 -7.2829 D Electric field for dipole correction = 0.000000 0.000000 0.002013 Ry/Bohr/e siesta: 12 -117981.2226 -117981.2224 -117981.2982 0.0015 -5.0707 Dipole moment in unit cell = 0.0000 0.0000 -7.2808 D Electric field for dipole correction = 0.000000 0.000000 0.002012 Ry/Bohr/e siesta: 13 -117981.2226 -117981.2223 -117981.2981 0.0009 -5.0709 Dipole moment in unit cell = 0.0000 0.0000 -7.2856 D Electric field for dipole correction = 0.000000 0.000000 0.002014 Ry/Bohr/e siesta: 14 -117981.2226 -117981.2221 -117981.2981 0.0008 -5.0705 Dipole moment in unit cell = 0.0000 0.0000 -7.2821 D Electric field for dipole correction = 0.000000 0.000000 0.002013 Ry/Bohr/e siesta: 15 -117981.2224 -117981.2220 -117981.2979 0.0006 -5.0711 Dipole moment in unit cell = 0.0000 0.0000 -7.2837 D Electric field for dipole correction = 0.000000 0.000000 0.002013 Ry/Bohr/e siesta: 16 -117981.2225 -117981.2221 -117981.2981 0.0005 -5.0709 Dipole moment in unit cell = 0.0000 0.0000 -7.2835 D Electric field for dipole correction = 0.000000 0.000000 0.002013 Ry/Bohr/e siesta: 17 -117981.2225 -117981.2222 -117981.2981 0.0003 -5.0709 Dipole moment in unit cell = 0.0000 0.0000 -7.2833 D Electric field for dipole correction = 0.000000 0.000000 0.002013 Ry/Bohr/e siesta: E_KS(eV) = -117981.2222 siesta: Atomic forces (eV/Ang): 1 0.004172 -0.000196 0.003236 2 0.041572 0.001663 0.016386 3 -0.027641 0.016142 0.028559 4 0.004698 0.018449 -0.009418 5 0.024346 0.017809 0.028755 6 -0.007573 0.020161 -0.018193 7 -0.001408 -0.016651 -0.001328 8 -0.005675 -0.006187 -0.005818 9 0.002165 0.003837 0.002106 10 -0.032672 0.003183 0.018769 11 0.001754 0.007682 0.019567 12 -0.000473 0.095290 -0.016202 13 0.029432 0.000893 0.033958 14 0.027157 0.012104 -0.002528 15 -0.021441 0.002216 0.035610 16 -0.027940 0.005432 0.007931 17 -0.000952 0.058129 0.046699 18 0.003240 -0.036092 -0.030365 19 0.002194 0.021840 0.047692 20 0.011349 0.000852 -0.010896 21 0.010287 0.023851 0.071033 22 -0.024296 -0.010136 -0.016051 23 -0.002127 -0.004245 0.028662 24 -0.000696 -0.012741 0.023330 25 0.012896 0.000223 0.006459 26 0.002908 0.014567 0.002578 27 -0.016307 0.007509 -0.007868 28 0.001950 0.005998 -0.001534 29 -0.000595 -0.016254 -0.052504 30 -0.004321 -0.006553 0.011897 31 0.001977 0.005685 0.031959 32 0.020059 0.000710 0.008329 33 -0.010842 0.007979 0.026014 34 -0.021353 0.006973 0.011602 35 0.003817 0.027846 0.007406 36 0.006655 -0.013409 0.012660 37 0.007436 -0.009754 -0.019255 38 0.005593 0.026642 0.000136 39 -0.004341 -0.002516 -0.034637 40 0.000072 0.009738 0.017497 41 0.002384 0.003620 -0.040783 42 -0.001301 0.008072 0.007914 43 -0.004391 -0.025799 -0.012652 44 0.038127 0.003821 -0.009054 45 -0.004102 0.010747 0.038326 46 -0.010446 0.003861 -0.038739 47 0.013042 -0.041484 -0.009930 48 -0.011284 -0.006497 0.015206 49 0.000419 -0.010924 0.747985 50 0.000657 -0.062222 0.257781 51 0.002786 -0.002006 0.136628 52 0.066706 -0.055877 0.366720 53 -0.003429 -0.005357 0.136066 54 -0.066309 -0.061805 0.362673 55 -0.051940 0.127720 0.584448 56 0.038204 -0.016029 0.167412 57 0.046984 0.123817 0.521674 58 -0.036342 -0.025722 0.107544 59 -0.002126 0.031506 0.131565 60 -0.002307 0.039120 0.056634 61 -0.014047 0.033448 0.167351 62 -0.006610 -0.076481 -0.040007 63 0.090827 0.011038 0.072413 64 0.016022 -0.005282 0.021532 65 -0.068162 0.006860 0.077742 66 0.000379 -0.006239 0.025329 67 -0.000318 -0.036214 -0.104883 68 -0.000106 0.057773 -0.146144 69 -0.060102 -0.071369 -0.104771 70 -0.023064 0.063017 -0.060837 71 0.064177 -0.070188 -0.109763 72 0.025415 0.068242 -0.063742 73 0.001819 -0.000195 -0.054997 74 -0.000346 0.017268 -0.017091 75 -0.006885 0.002097 -0.033873 76 -0.000533 0.014514 0.004718 77 0.009469 0.001758 -0.037214 78 0.005998 0.012138 -0.004283 79 0.000063 0.007073 0.024410 80 0.000221 -0.012542 0.012622 81 0.008710 0.016064 -0.012409 82 0.006075 -0.014295 0.014060 83 -0.006011 0.016367 -0.007693 84 -0.004892 -0.016575 0.020677 85 -0.006258 0.036467 0.101840 86 -0.003953 0.038494 0.077453 87 -0.001742 0.035093 0.091479 88 -0.003592 0.041972 0.079717 89 0.005869 0.034916 0.109679 90 0.004555 0.037991 0.083556 91 -0.009433 -0.026956 -0.102295 92 -0.000996 -0.012298 -0.108555 93 0.000256 -0.029303 -0.097994 94 0.000874 -0.007818 -0.104139 95 0.008261 -0.029581 -0.110094 96 -0.000400 -0.006970 -0.105226 97 0.000162 0.023537 0.155815 98 0.000996 0.019802 0.159997 99 0.001503 0.022646 0.152214 100 0.001452 0.020991 0.159033 101 -0.001107 0.021451 0.151769 102 -0.000801 0.020330 0.159438 103 0.002156 -0.014840 0.012905 104 0.002168 -0.021163 0.015074 105 -0.003178 -0.014622 0.014615 106 -0.001405 -0.019242 0.013729 107 0.001409 -0.013572 0.015833 108 0.000446 -0.018443 0.017446 109 0.001735 -0.170140 -0.168389 110 0.000896 -0.169594 -0.172147 111 -0.001709 -0.169144 -0.168750 112 -0.000895 -0.168958 -0.171728 113 -0.001087 -0.168126 -0.168303 114 -0.000927 -0.170816 -0.171385 115 -0.001881 0.067948 -0.201928 116 -0.001913 0.071517 -0.203557 117 0.001070 0.067552 -0.200643 118 -0.000006 0.069753 -0.204464 119 0.000512 0.065834 -0.204738 120 0.000049 0.071003 -0.203313 121 -0.000625 0.067601 -0.342042 122 -0.000445 0.066216 -0.338843 123 0.000026 0.068524 -0.337025 124 0.000265 0.067199 -0.335737 125 0.000461 0.066977 -0.349952 126 0.000368 0.064917 -0.350182 127 -0.000092 -0.029902 -0.205398 128 -0.000022 -0.030596 -0.207623 129 0.000041 -0.030775 -0.210369 130 -0.000042 -0.031083 -0.209810 131 0.000065 -0.028776 -0.197095 132 -0.000005 -0.028973 -0.196014 133 -0.003050 -0.133868 0.060038 ---------------------------------------- Tot 0.058540 -0.031317 -1.023309 ---------------------------------------- Max 0.747985 Res 0.097685 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.133868 constrained Stress-tensor-Voigt (kbar): -19.60 -18.95 -9.28 0.01 -0.45 -0.00 (Free)E + p*V (eV/cell) -117928.5496 Target enthalpy (eV/cell) -117981.2981 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.760 1.815 -0.021 1.736 1.746 1.736 -0.096 -0.084 -0.101 0.007 0.004 0.003 0.006 0.008 2 6.750 1.846 -0.027 1.662 1.906 1.624 -0.078 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 3 6.742 1.846 -0.026 1.644 1.897 1.642 -0.075 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 4 6.749 1.865 -0.033 1.633 1.865 1.669 -0.077 -0.132 -0.074 0.006 0.007 0.006 0.007 0.006 5 6.742 1.846 -0.026 1.644 1.898 1.642 -0.075 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 6 6.748 1.865 -0.033 1.633 1.864 1.669 -0.077 -0.132 -0.074 0.006 0.007 0.006 0.007 0.006 7 6.758 1.845 -0.027 1.627 1.925 1.655 -0.076 -0.143 -0.075 0.007 0.006 0.004 0.006 0.006 8 6.739 1.846 -0.025 1.634 1.889 1.651 -0.076 -0.134 -0.076 0.007 0.006 0.004 0.006 0.007 9 6.760 1.815 -0.020 1.736 1.746 1.736 -0.096 -0.084 -0.101 0.007 0.004 0.003 0.006 0.008 10 6.750 1.846 -0.027 1.662 1.905 1.624 -0.078 -0.139 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.749 1.864 -0.033 1.661 1.876 1.633 -0.071 -0.133 -0.078 0.006 0.006 0.005 0.007 0.007 12 6.772 1.818 -0.024 1.749 1.746 1.740 -0.108 -0.085 -0.095 0.009 0.007 0.004 0.004 0.006 25 6.794 1.859 -0.040 1.759 1.742 1.746 -0.101 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 26 6.797 1.859 -0.041 1.749 1.755 1.748 -0.100 -0.108 -0.100 0.006 0.008 0.005 0.008 0.007 27 6.794 1.859 -0.040 1.759 1.741 1.746 -0.101 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.796 1.859 -0.040 1.749 1.754 1.747 -0.100 -0.108 -0.100 0.006 0.008 0.005 0.008 0.007 29 6.832 1.859 -0.046 1.785 1.747 1.771 -0.111 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.797 1.858 -0.040 1.756 1.740 1.755 -0.099 -0.105 -0.102 0.006 0.007 0.006 0.008 0.006 31 6.790 1.859 -0.039 1.746 1.754 1.740 -0.099 -0.107 -0.097 0.006 0.007 0.005 0.007 0.006 32 6.822 1.860 -0.045 1.775 1.739 1.774 -0.107 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.790 1.859 -0.039 1.747 1.753 1.741 -0.099 -0.107 -0.097 0.006 0.007 0.005 0.007 0.006 34 6.822 1.860 -0.045 1.775 1.740 1.775 -0.107 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 35 6.795 1.860 -0.041 1.746 1.750 1.753 -0.099 -0.107 -0.099 0.006 0.008 0.005 0.007 0.006 36 6.796 1.860 -0.041 1.743 1.757 1.748 -0.099 -0.108 -0.098 0.006 0.008 0.006 0.007 0.006 49 6.808 1.855 -0.040 1.757 1.753 1.758 -0.101 -0.105 -0.102 0.007 0.007 0.006 0.007 0.006 50 6.819 1.855 -0.041 1.769 1.752 1.763 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 51 6.828 1.854 -0.042 1.771 1.759 1.768 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.817 1.855 -0.041 1.768 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.828 1.854 -0.042 1.771 1.760 1.768 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.817 1.855 -0.041 1.768 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.811 1.856 -0.041 1.756 1.756 1.760 -0.101 -0.108 -0.101 0.007 0.008 0.006 0.008 0.007 56 6.826 1.856 -0.043 1.767 1.761 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.811 1.856 -0.041 1.757 1.755 1.760 -0.101 -0.107 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.826 1.856 -0.043 1.767 1.759 1.768 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.826 1.856 -0.043 1.767 1.762 1.766 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.830 1.855 -0.043 1.768 1.763 1.771 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.765 1.749 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.156 0.361 0.221 1.969 1.980 1.970 1.981 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.229 0.213 14 11.136 0.308 0.259 1.955 1.973 1.963 1.972 1.951 0.010 0.009 0.011 0.010 0.011 0.232 0.237 0.235 15 11.155 0.361 0.221 1.969 1.980 1.970 1.981 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.229 0.213 16 11.136 0.309 0.259 1.955 1.973 1.963 1.972 1.951 0.010 0.009 0.011 0.010 0.011 0.232 0.237 0.235 17 11.145 0.300 0.294 1.979 1.967 1.969 1.982 1.968 0.006 0.008 0.009 0.006 0.004 0.223 0.231 0.200 18 11.144 0.335 0.235 1.956 1.981 1.968 1.977 1.969 0.008 0.006 0.010 0.008 0.009 0.204 0.233 0.243 19 11.145 0.326 0.248 1.949 1.975 1.965 1.976 1.960 0.010 0.009 0.011 0.008 0.010 0.234 0.235 0.229 20 11.154 0.297 0.300 1.971 1.977 1.968 1.970 1.976 0.004 0.007 0.009 0.007 0.006 0.209 0.232 0.220 21 11.144 0.325 0.248 1.950 1.974 1.965 1.975 1.960 0.010 0.009 0.011 0.008 0.010 0.234 0.235 0.229 22 11.153 0.296 0.301 1.971 1.977 1.969 1.970 1.976 0.004 0.007 0.009 0.007 0.006 0.209 0.232 0.220 23 11.132 0.320 0.248 1.955 1.974 1.960 1.973 1.955 0.011 0.009 0.011 0.009 0.011 0.231 0.235 0.231 24 11.164 0.327 0.251 1.965 1.974 1.970 1.976 1.950 0.009 0.008 0.010 0.007 0.009 0.234 0.236 0.237 37 11.207 0.396 0.207 1.977 1.979 1.975 1.978 1.972 0.006 0.005 0.008 0.006 0.006 0.232 0.225 0.235 38 11.179 0.367 0.219 1.973 1.979 1.972 1.979 1.974 0.006 0.006 0.008 0.005 0.006 0.233 0.223 0.229 39 11.168 0.335 0.236 1.976 1.979 1.973 1.979 1.974 0.005 0.005 0.007 0.005 0.006 0.229 0.228 0.231 40 11.190 0.376 0.215 1.974 1.979 1.972 1.978 1.974 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.230 41 11.168 0.335 0.235 1.976 1.979 1.973 1.979 1.974 0.005 0.005 0.007 0.005 0.006 0.229 0.228 0.231 42 11.190 0.376 0.215 1.973 1.979 1.972 1.979 1.974 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.230 43 11.200 0.390 0.209 1.974 1.978 1.974 1.979 1.976 0.006 0.005 0.008 0.005 0.006 0.230 0.223 0.236 44 11.183 0.343 0.236 1.976 1.978 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.230 0.233 45 11.183 0.347 0.233 1.974 1.979 1.972 1.978 1.975 0.005 0.005 0.007 0.006 0.006 0.228 0.229 0.238 46 11.168 0.335 0.236 1.975 1.978 1.973 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.227 0.229 47 11.199 0.388 0.209 1.974 1.978 1.974 1.979 1.976 0.006 0.005 0.008 0.005 0.006 0.230 0.223 0.236 48 11.183 0.342 0.237 1.976 1.978 1.972 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.231 0.233 61 11.166 0.329 0.237 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.227 0.232 62 11.174 0.327 0.241 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.232 0.232 63 11.168 0.327 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.232 64 11.161 0.318 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.227 0.232 65 11.169 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.232 66 11.161 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.227 0.232 67 11.167 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.227 0.229 68 11.177 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.231 0.231 69 11.180 0.347 0.228 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.231 0.230 70 11.172 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 71 11.179 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.231 0.230 72 11.172 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.169 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.040 0.502 0.035 0.204 0.232 0.208 0.113 0.073 0.113 0.139 0.104 0.071 0.106 0.141 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 21. Mean atomic displacement = 0.0043 * Maximum dynamic memory allocated = 416 MB siesta: ============================== Begin CG move = 57 ============================== outcoor: Atomic coordinates (fractional): 0.46568537 0.42643762 0.38034245 1 1 O 0.48329633 0.91167044 0.37651296 1 2 O 0.98748826 0.16936879 0.37604661 1 3 O 0.98244938 0.67250252 0.37955233 1 4 O 0.64795631 0.16936880 0.37606302 1 5 O 0.65289717 0.67253422 0.37949447 1 6 O 0.81776894 0.42204021 0.37881497 1 7 O 0.81762907 0.92247360 0.37431047 1 8 O 0.16980235 0.42643125 0.38037756 1 9 O 0.15222113 0.91179503 0.37657133 1 10 O 0.31759846 0.15793543 0.37912499 1 11 O 0.31779946 0.64745626 0.38029483 1 12 O 0.65124577 0.33799912 0.36958846 2 13 Zn 0.65249757 0.83638241 0.36615857 2 14 Zn 0.98425528 0.33799650 0.36956518 2 15 Zn 0.98294603 0.83643279 0.36636240 2 16 Zn 0.31769637 0.30783741 0.36161663 2 17 Zn 0.31768337 0.82825582 0.36795364 2 18 Zn 0.48486210 0.07854590 0.36740520 2 19 Zn 0.50638850 0.59736181 0.36087581 2 20 Zn 0.15052986 0.07851091 0.36732972 2 21 Zn 0.12899900 0.59735735 0.36096498 2 22 Zn 0.81770854 0.08965284 0.36557500 2 23 Zn 0.81771009 0.58842802 0.36819599 2 24 Zn 0.64790985 0.33568142 0.32564081 1 25 O 0.65118508 0.82857318 0.32277203 1 26 O 0.98757405 0.33578724 0.32567478 1 27 O 0.98422262 0.82875551 0.32291709 1 28 O 0.31769216 0.32978196 0.32152854 1 29 O 0.31771047 0.82900379 0.32462985 1 30 O 0.48440404 0.08230155 0.32285878 1 31 O 0.48444042 0.58342923 0.32072175 1 32 O 0.15107202 0.08225627 0.32286062 1 33 O 0.15144038 0.58315558 0.32084041 1 34 O 0.81761208 0.08539729 0.32201659 1 35 O 0.81797405 0.58092419 0.32404615 1 36 O 0.81773025 0.41264910 0.31096228 2 37 Zn 0.81776983 0.91562343 0.30964193 2 38 Zn 0.14982210 0.41294723 0.30890397 2 39 Zn 0.15112379 0.91345376 0.30977182 2 40 Zn 0.48556655 0.41299978 0.30893359 2 41 Zn 0.48423189 0.91352084 0.30977980 2 42 Zn 0.64984720 0.17043747 0.30937845 2 43 Zn 0.65854195 0.66379750 0.30761610 2 44 Zn 0.31774132 0.16059469 0.30760557 2 45 Zn 0.31776090 0.67029136 0.30743599 2 46 Zn 0.98551248 0.17040671 0.30944769 2 47 Zn 0.97800202 0.66386277 0.30775780 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31778796 0.49976283 0.39184394 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 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 -7.1149 D Electric field for dipole correction = 0.000000 0.000000 0.001967 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.2260 -117981.1824 -117981.2584 0.0235 -5.0704 Dipole moment in unit cell = 0.0000 0.0000 -10.3168 D Electric field for dipole correction = 0.000000 0.000000 0.002852 Ry/Bohr/e siesta: 2 -117981.6724 -117981.1445 -117981.2227 0.1303 -4.6217 Dipole moment in unit cell = 0.0000 0.0000 -7.3136 D Electric field for dipole correction = 0.000000 0.000000 0.002021 Ry/Bohr/e siesta: 3 -117981.2283 -117981.1830 -117981.2482 0.0219 -5.0521 Dipole moment in unit cell = 0.0000 0.0000 -7.2373 D Electric field for dipole correction = 0.000000 0.000000 0.002000 Ry/Bohr/e siesta: 4 -117981.2266 -117981.1833 -117981.2571 0.0223 -5.0598 Dipole moment in unit cell = 0.0000 0.0000 -7.2890 D Electric field for dipole correction = 0.000000 0.000000 0.002015 Ry/Bohr/e siesta: 5 -117981.2273 -117981.1854 -117981.2607 0.0208 -5.0563 Dipole moment in unit cell = 0.0000 0.0000 -7.2430 D Electric field for dipole correction = 0.000000 0.000000 0.002002 Ry/Bohr/e siesta: 6 -117981.2256 -117981.1998 -117981.2741 0.0134 -5.0701 Dipole moment in unit cell = 0.0000 0.0000 -7.2640 D Electric field for dipole correction = 0.000000 0.000000 0.002008 Ry/Bohr/e siesta: 7 -117981.2255 -117981.2080 -117981.2838 0.0089 -5.0709 Dipole moment in unit cell = 0.0000 0.0000 -7.2884 D Electric field for dipole correction = 0.000000 0.000000 0.002015 Ry/Bohr/e siesta: 8 -117981.2254 -117981.2110 -117981.2867 0.0072 -5.0685 Dipole moment in unit cell = 0.0000 0.0000 -7.2904 D Electric field for dipole correction = 0.000000 0.000000 0.002015 Ry/Bohr/e siesta: 9 -117981.2248 -117981.2174 -117981.2928 0.0037 -5.0686 Dipole moment in unit cell = 0.0000 0.0000 -7.2863 D Electric field for dipole correction = 0.000000 0.000000 0.002014 Ry/Bohr/e siesta: 10 -117981.2248 -117981.2186 -117981.2945 0.0031 -5.0688 Dipole moment in unit cell = 0.0000 0.0000 -7.2778 D Electric field for dipole correction = 0.000000 0.000000 0.002012 Ry/Bohr/e siesta: 11 -117981.2248 -117981.2213 -117981.2972 0.0020 -5.0684 Dipole moment in unit cell = 0.0000 0.0000 -7.2612 D Electric field for dipole correction = 0.000000 0.000000 0.002007 Ry/Bohr/e siesta: 12 -117981.2249 -117981.2234 -117981.2993 0.0011 -5.0683 Dipole moment in unit cell = 0.0000 0.0000 -7.2570 D Electric field for dipole correction = 0.000000 0.000000 0.002006 Ry/Bohr/e siesta: 13 -117981.2250 -117981.2240 -117981.2999 0.0007 -5.0681 Dipole moment in unit cell = 0.0000 0.0000 -7.2561 D Electric field for dipole correction = 0.000000 0.000000 0.002006 Ry/Bohr/e siesta: 14 -117981.2251 -117981.2244 -117981.3003 0.0007 -5.0676 Dipole moment in unit cell = 0.0000 0.0000 -7.2549 D Electric field for dipole correction = 0.000000 0.000000 0.002005 Ry/Bohr/e siesta: 15 -117981.2251 -117981.2246 -117981.3005 0.0004 -5.0675 Dipole moment in unit cell = 0.0000 0.0000 -7.2543 D Electric field for dipole correction = 0.000000 0.000000 0.002005 Ry/Bohr/e siesta: E_KS(eV) = -117981.2247 siesta: Atomic forces (eV/Ang): 1 -0.049553 0.019419 0.015249 2 0.007442 -0.003079 0.017136 3 -0.023656 -0.004127 0.013798 4 0.003813 -0.008157 -0.007948 5 0.021131 0.000746 0.014969 6 -0.002602 -0.003497 -0.020037 7 -0.003915 0.012772 0.000174 8 -0.004265 0.029038 -0.002666 9 0.055247 0.020853 0.015479 10 -0.003203 -0.012002 0.021357 11 0.011809 0.038468 0.047178 12 -0.003516 -0.071973 0.030922 13 0.004371 -0.007649 0.027149 14 0.020162 -0.010342 -0.022183 15 -0.008844 -0.005653 0.039966 16 -0.022707 0.001083 -0.004434 17 -0.000099 0.039379 -0.046554 18 0.002768 0.036673 -0.007510 19 0.031767 -0.022865 -0.017925 20 0.037809 0.014180 -0.001174 21 -0.024922 -0.011545 -0.000457 22 -0.027737 0.009387 0.006847 23 -0.002552 -0.014599 0.021680 24 -0.004392 -0.030432 0.026886 25 0.005337 0.015201 0.000273 26 0.007579 0.007432 0.004579 27 -0.005147 0.007130 -0.008301 28 0.001881 -0.002480 0.002258 29 0.001626 -0.005795 0.000446 30 -0.004394 -0.004854 -0.000599 31 0.014391 -0.001956 0.030873 32 -0.002576 0.002541 -0.011087 33 -0.013705 -0.004095 0.030218 34 0.006141 0.002694 -0.009260 35 0.001068 0.018310 0.010294 36 0.001622 -0.008474 0.013521 37 -0.000428 -0.008704 -0.033851 38 -0.000775 0.038572 0.010639 39 -0.020283 -0.005170 -0.030353 40 -0.002948 0.013560 0.012808 41 0.024749 -0.003894 -0.034352 42 0.005726 0.004590 0.009400 43 0.002093 0.017693 -0.005563 44 0.020159 0.009163 0.000650 45 -0.002887 -0.007117 0.071551 46 -0.000487 -0.003076 -0.013268 47 0.001166 0.025346 -0.001641 48 -0.019695 0.002786 0.006032 49 -0.000417 -0.010338 0.750440 50 0.000777 -0.057820 0.253243 51 0.003155 -0.000392 0.134522 52 0.067847 -0.054314 0.374598 53 -0.003410 -0.004756 0.135619 54 -0.067506 -0.059763 0.369542 55 -0.053203 0.124081 0.584071 56 0.040624 -0.016061 0.167368 57 0.047904 0.119831 0.519795 58 -0.037652 -0.026206 0.114248 59 -0.001901 0.030779 0.122992 60 -0.003027 0.037496 0.051236 61 -0.013878 0.034223 0.163957 62 -0.005387 -0.078542 -0.042447 63 0.090639 0.008859 0.070044 64 0.018616 -0.006323 0.022976 65 -0.068137 0.004567 0.075362 66 -0.002804 -0.006906 0.024962 67 -0.000023 -0.034685 -0.104529 68 -0.000310 0.060753 -0.145807 69 -0.061271 -0.070287 -0.102376 70 -0.021359 0.062417 -0.058685 71 0.064980 -0.068467 -0.107761 72 0.023836 0.068665 -0.061967 73 0.001728 -0.000159 -0.054523 74 -0.000428 0.017252 -0.017715 75 -0.007028 0.002316 -0.033501 76 -0.000747 0.014791 0.005261 77 0.009708 0.001919 -0.037028 78 0.006364 0.012269 -0.004056 79 0.000057 0.006871 0.024708 80 0.000258 -0.012784 0.012733 81 0.008941 0.015692 -0.012409 82 0.005948 -0.014021 0.014002 83 -0.006289 0.015974 -0.007722 84 -0.004800 -0.016385 0.020860 85 -0.006162 0.036511 0.101611 86 -0.004213 0.038475 0.077550 87 -0.001796 0.035044 0.091001 88 -0.003706 0.042078 0.079203 89 0.005820 0.034987 0.109336 90 0.004916 0.037928 0.083429 91 -0.009507 -0.026875 -0.102414 92 -0.001133 -0.012368 -0.108564 93 0.000263 -0.029004 -0.097878 94 0.000975 -0.008085 -0.104346 95 0.008331 -0.029627 -0.110211 96 -0.000365 -0.007061 -0.105320 97 0.000176 0.023550 0.155884 98 0.001006 0.019780 0.160029 99 0.001511 0.022640 0.152292 100 0.001509 0.021018 0.158948 101 -0.001154 0.021456 0.151859 102 -0.000865 0.020364 0.159411 103 0.002149 -0.014923 0.012896 104 0.002160 -0.021128 0.015139 105 -0.003214 -0.014689 0.014736 106 -0.001422 -0.019212 0.013764 107 0.001431 -0.013636 0.015911 108 0.000477 -0.018416 0.017466 109 0.001729 -0.170183 -0.168440 110 0.000926 -0.169548 -0.172189 111 -0.001710 -0.169196 -0.168795 112 -0.000944 -0.168926 -0.171741 113 -0.001081 -0.168159 -0.168369 114 -0.000905 -0.170806 -0.171330 115 -0.001903 0.067985 -0.201924 116 -0.001912 0.071485 -0.203540 117 0.001109 0.067582 -0.200641 118 0.000006 0.069731 -0.204469 119 0.000497 0.065839 -0.204745 120 0.000038 0.071006 -0.203336 121 -0.000622 0.067591 -0.342066 122 -0.000463 0.066208 -0.338886 123 0.000029 0.068503 -0.337057 124 0.000259 0.067209 -0.335768 125 0.000464 0.066969 -0.349986 126 0.000387 0.064915 -0.350218 127 -0.000090 -0.029898 -0.205371 128 -0.000022 -0.030593 -0.207599 129 0.000041 -0.030773 -0.210344 130 -0.000043 -0.031080 -0.209787 131 0.000063 -0.028774 -0.197067 132 -0.000004 -0.028972 -0.195990 133 0.000266 0.036009 -0.002310 ---------------------------------------- Tot 0.059674 0.018963 -1.135051 ---------------------------------------- Max 0.750440 Res 0.097346 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.071973 constrained Stress-tensor-Voigt (kbar): -19.56 -18.87 -9.20 0.02 -0.49 -0.00 (Free)E + p*V (eV/cell) -117928.7739 Target enthalpy (eV/cell) -117981.3006 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.760 1.815 -0.020 1.736 1.745 1.735 -0.096 -0.084 -0.101 0.007 0.004 0.004 0.006 0.008 2 6.750 1.846 -0.027 1.662 1.906 1.624 -0.078 -0.139 -0.073 0.007 0.006 0.004 0.006 0.006 3 6.742 1.846 -0.026 1.644 1.897 1.642 -0.075 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 4 6.749 1.864 -0.033 1.633 1.866 1.670 -0.077 -0.132 -0.074 0.006 0.007 0.006 0.007 0.006 5 6.742 1.846 -0.026 1.644 1.898 1.642 -0.075 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 6 6.748 1.865 -0.033 1.633 1.865 1.669 -0.077 -0.132 -0.074 0.006 0.007 0.006 0.007 0.006 7 6.758 1.845 -0.027 1.627 1.924 1.655 -0.076 -0.143 -0.075 0.007 0.006 0.004 0.006 0.006 8 6.739 1.846 -0.025 1.634 1.890 1.651 -0.076 -0.134 -0.076 0.007 0.006 0.004 0.006 0.007 9 6.759 1.815 -0.020 1.736 1.746 1.735 -0.096 -0.084 -0.101 0.007 0.004 0.004 0.006 0.008 10 6.750 1.846 -0.027 1.662 1.906 1.624 -0.078 -0.139 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.751 1.863 -0.033 1.662 1.879 1.633 -0.072 -0.134 -0.078 0.006 0.006 0.005 0.007 0.007 12 6.768 1.818 -0.023 1.743 1.746 1.740 -0.106 -0.085 -0.095 0.009 0.007 0.004 0.004 0.006 25 6.794 1.859 -0.040 1.759 1.741 1.746 -0.101 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 26 6.796 1.859 -0.041 1.749 1.755 1.748 -0.100 -0.108 -0.100 0.006 0.008 0.005 0.008 0.007 27 6.794 1.859 -0.040 1.760 1.741 1.746 -0.101 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.795 1.859 -0.040 1.749 1.754 1.747 -0.100 -0.108 -0.100 0.006 0.008 0.005 0.008 0.007 29 6.832 1.859 -0.046 1.785 1.747 1.771 -0.111 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.797 1.858 -0.040 1.756 1.740 1.756 -0.099 -0.105 -0.102 0.006 0.007 0.006 0.008 0.007 31 6.788 1.859 -0.039 1.746 1.753 1.739 -0.098 -0.107 -0.096 0.006 0.007 0.005 0.007 0.006 32 6.822 1.860 -0.045 1.774 1.739 1.774 -0.107 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.789 1.859 -0.039 1.746 1.753 1.740 -0.099 -0.107 -0.096 0.006 0.007 0.005 0.007 0.006 34 6.822 1.860 -0.045 1.775 1.739 1.775 -0.107 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 35 6.795 1.860 -0.041 1.746 1.750 1.753 -0.099 -0.107 -0.099 0.006 0.008 0.005 0.007 0.006 36 6.796 1.860 -0.041 1.743 1.757 1.749 -0.099 -0.108 -0.098 0.006 0.008 0.006 0.007 0.006 49 6.808 1.855 -0.040 1.757 1.753 1.758 -0.101 -0.105 -0.102 0.007 0.007 0.006 0.007 0.006 50 6.819 1.855 -0.041 1.769 1.752 1.763 -0.105 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 51 6.828 1.854 -0.042 1.771 1.759 1.768 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.817 1.855 -0.041 1.768 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.828 1.854 -0.042 1.771 1.760 1.768 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.817 1.855 -0.041 1.768 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.811 1.856 -0.041 1.756 1.756 1.760 -0.101 -0.108 -0.101 0.007 0.008 0.006 0.008 0.007 56 6.826 1.856 -0.043 1.767 1.761 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.811 1.856 -0.041 1.757 1.755 1.760 -0.101 -0.107 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.825 1.856 -0.043 1.767 1.759 1.768 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.826 1.856 -0.043 1.767 1.761 1.766 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.830 1.855 -0.043 1.768 1.762 1.771 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.765 1.749 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.156 0.360 0.221 1.969 1.980 1.970 1.981 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.229 0.213 14 11.136 0.308 0.260 1.955 1.973 1.963 1.972 1.951 0.010 0.009 0.011 0.010 0.011 0.232 0.237 0.235 15 11.155 0.360 0.221 1.969 1.980 1.970 1.981 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.229 0.213 16 11.135 0.308 0.259 1.955 1.973 1.963 1.972 1.950 0.010 0.009 0.011 0.010 0.011 0.232 0.237 0.235 17 11.144 0.300 0.294 1.979 1.968 1.969 1.982 1.968 0.006 0.007 0.008 0.006 0.004 0.223 0.231 0.199 18 11.144 0.335 0.235 1.956 1.981 1.968 1.977 1.969 0.008 0.006 0.010 0.008 0.009 0.204 0.233 0.243 19 11.144 0.327 0.247 1.949 1.975 1.965 1.976 1.960 0.010 0.009 0.011 0.008 0.011 0.234 0.235 0.229 20 11.153 0.297 0.300 1.971 1.977 1.968 1.971 1.977 0.004 0.007 0.009 0.007 0.006 0.208 0.232 0.220 21 11.144 0.326 0.248 1.949 1.975 1.965 1.976 1.960 0.010 0.009 0.011 0.008 0.011 0.234 0.235 0.229 22 11.153 0.296 0.300 1.971 1.977 1.968 1.971 1.976 0.004 0.007 0.009 0.007 0.006 0.208 0.232 0.220 23 11.133 0.321 0.248 1.956 1.974 1.960 1.973 1.955 0.011 0.009 0.011 0.009 0.011 0.230 0.234 0.231 24 11.164 0.328 0.251 1.965 1.974 1.970 1.977 1.950 0.009 0.008 0.010 0.007 0.009 0.234 0.236 0.237 37 11.207 0.396 0.207 1.977 1.979 1.975 1.978 1.972 0.006 0.005 0.008 0.006 0.006 0.232 0.225 0.235 38 11.179 0.366 0.219 1.973 1.979 1.972 1.979 1.974 0.006 0.006 0.008 0.005 0.006 0.233 0.224 0.229 39 11.169 0.336 0.235 1.976 1.979 1.973 1.979 1.974 0.005 0.005 0.007 0.005 0.006 0.229 0.228 0.231 40 11.191 0.377 0.215 1.973 1.979 1.972 1.978 1.974 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.230 41 11.169 0.336 0.235 1.976 1.979 1.973 1.979 1.974 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 42 11.190 0.376 0.215 1.973 1.979 1.972 1.979 1.974 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.230 43 11.200 0.390 0.209 1.974 1.978 1.974 1.979 1.976 0.006 0.005 0.008 0.005 0.006 0.230 0.223 0.236 44 11.184 0.343 0.236 1.976 1.978 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.230 0.233 45 11.183 0.347 0.234 1.974 1.979 1.972 1.978 1.975 0.005 0.005 0.007 0.006 0.006 0.228 0.229 0.238 46 11.168 0.336 0.235 1.975 1.978 1.973 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.227 0.229 47 11.199 0.388 0.209 1.974 1.978 1.974 1.979 1.976 0.006 0.005 0.008 0.005 0.006 0.230 0.223 0.236 48 11.183 0.342 0.237 1.975 1.978 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.234 0.231 0.233 61 11.166 0.329 0.237 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.227 0.232 62 11.174 0.327 0.241 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.232 0.232 63 11.169 0.327 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.232 64 11.160 0.318 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.227 0.231 65 11.169 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.232 66 11.161 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.227 0.232 67 11.167 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.227 0.229 68 11.177 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.231 0.231 69 11.180 0.347 0.228 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.231 0.230 70 11.172 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 71 11.179 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.231 0.230 72 11.172 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.169 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.046 0.507 0.035 0.204 0.232 0.209 0.114 0.073 0.112 0.138 0.103 0.071 0.106 0.141 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 419 MB siesta: ============================== Begin CG move = 58 ============================== outcoor: Atomic coordinates (fractional): 0.46565885 0.42644425 0.38033949 1 1 O 0.48329113 0.91166581 0.37651192 1 2 O 0.98750298 0.16935188 0.37603530 1 3 O 0.98243992 0.67248503 0.37955470 1 4 O 0.64794117 0.16935479 0.37605177 1 5 O 0.65291018 0.67251753 0.37949843 1 6 O 0.81776133 0.42203824 0.37880912 1 7 O 0.81762934 0.92248328 0.37430991 1 8 O 0.16982894 0.42643743 0.38037624 1 9 O 0.15222275 0.91178793 0.37657041 1 10 O 0.31760236 0.15791042 0.37912741 1 11 O 0.31779901 0.64743738 0.38029438 1 12 O 0.65121644 0.33799704 0.36958919 2 13 Zn 0.65249930 0.83636763 0.36615804 2 14 Zn 0.98427261 0.33799474 0.36956930 2 15 Zn 0.98294377 0.83642167 0.36635982 2 16 Zn 0.31769531 0.30779951 0.36161217 2 17 Zn 0.31768229 0.82828041 0.36795624 2 18 Zn 0.48486311 0.07852582 0.36738527 2 19 Zn 0.50640872 0.59736654 0.36087631 2 20 Zn 0.15052808 0.07849333 0.36730752 2 21 Zn 0.12898846 0.59736461 0.36096488 2 22 Zn 0.81770746 0.08964942 0.36557194 2 23 Zn 0.81770964 0.58841745 0.36819238 2 24 Zn 0.64791132 0.33570296 0.32563951 1 25 O 0.65117988 0.82855816 0.32277460 1 26 O 0.98757868 0.33580219 0.32567641 1 27 O 0.98422851 0.82874145 0.32291886 1 28 O 0.31769462 0.32978539 0.32153297 1 29 O 0.31771082 0.82901487 0.32462747 1 30 O 0.48442120 0.08229473 0.32285089 1 31 O 0.48441410 0.58341872 0.32072156 1 32 O 0.15105976 0.08224899 0.32285365 1 33 O 0.15146225 0.58314974 0.32083828 1 34 O 0.81761126 0.08537729 0.32201366 1 35 O 0.81796503 0.58094272 0.32404237 1 36 O 0.81773039 0.41265828 0.31096058 2 37 Zn 0.81776605 0.91559215 0.30964319 2 38 Zn 0.14981996 0.41294485 0.30890425 2 39 Zn 0.15111724 0.91344672 0.30976903 2 40 Zn 0.48557255 0.41299394 0.30893329 2 41 Zn 0.48423950 0.91351241 0.30977739 2 42 Zn 0.64986281 0.17046365 0.30937925 2 43 Zn 0.65849282 0.66378872 0.30761659 2 44 Zn 0.31774257 0.16059075 0.30760788 2 45 Zn 0.31776583 0.67029460 0.30743849 2 46 Zn 0.98549323 0.17044269 0.30944853 2 47 Zn 0.97802578 0.66385859 0.30775611 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31779023 0.49980778 0.39183468 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 New_DM. Step: 59 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Dipole moment in unit cell = 0.0000 0.0000 -7.2699 D Electric field for dipole correction = 0.000000 0.000000 0.002009 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.2252 -117981.2287 -117981.3046 0.0010 -5.0673 Dipole moment in unit cell = 0.0000 0.0000 -7.0240 D Electric field for dipole correction = 0.000000 0.000000 0.001941 Ry/Bohr/e siesta: 2 -117981.2299 -117981.2275 -117981.3032 0.0166 -5.0861 Dipole moment in unit cell = 0.0000 0.0000 -7.2637 D Electric field for dipole correction = 0.000000 0.000000 0.002008 Ry/Bohr/e siesta: 3 -117981.2251 -117981.2286 -117981.3106 0.0009 -5.0679 Dipole moment in unit cell = 0.0000 0.0000 -7.2612 D Electric field for dipole correction = 0.000000 0.000000 0.002007 Ry/Bohr/e siesta: 4 -117981.2250 -117981.2285 -117981.3044 0.0009 -5.0681 Dipole moment in unit cell = 0.0000 0.0000 -7.2600 D Electric field for dipole correction = 0.000000 0.000000 0.002007 Ry/Bohr/e siesta: 5 -117981.2250 -117981.2274 -117981.3033 0.0006 -5.0676 Dipole moment in unit cell = 0.0000 0.0000 -7.2585 D Electric field for dipole correction = 0.000000 0.000000 0.002006 Ry/Bohr/e siesta: 6 -117981.2251 -117981.2270 -117981.3030 0.0005 -5.0677 Dipole moment in unit cell = 0.0000 0.0000 -7.2577 D Electric field for dipole correction = 0.000000 0.000000 0.002006 Ry/Bohr/e siesta: E_KS(eV) = -117981.2264 siesta: Atomic forces (eV/Ang): 1 -0.044974 0.019011 0.012991 2 0.010277 -0.002563 0.016454 3 -0.024590 -0.002941 0.015211 4 0.003741 -0.005170 -0.008734 5 0.021552 0.001857 0.016642 6 -0.002838 -0.000897 -0.020590 7 -0.003391 0.010483 0.000258 8 -0.004519 0.025479 -0.003503 9 0.047824 0.020925 0.013102 10 -0.005730 -0.010382 0.020366 11 0.010904 0.035692 0.043613 12 -0.003157 -0.056346 0.025385 13 0.008022 -0.006878 0.027454 14 0.020348 -0.009269 -0.020601 15 -0.010703 -0.005555 0.038662 16 -0.023245 0.001164 -0.003332 17 0.001000 0.044220 -0.033189 18 0.005533 0.028289 -0.010879 19 0.026518 -0.018067 -0.009202 20 0.036137 0.012883 -0.002342 21 -0.023719 -0.004667 0.005671 22 -0.026026 0.006993 0.004153 23 0.000553 -0.011914 0.022526 24 -0.003695 -0.029050 0.026617 25 0.005911 0.013654 0.000814 26 0.007415 0.008100 0.004301 27 -0.006045 0.006939 -0.008353 28 0.001308 -0.001793 0.001854 29 0.001385 -0.006798 -0.004224 30 -0.004280 -0.005138 0.000448 31 0.013545 -0.001384 0.031551 32 -0.000189 0.002465 -0.009436 33 -0.013678 -0.003008 0.030572 34 0.003426 0.003216 -0.007560 35 0.001343 0.019681 0.010684 36 0.002031 -0.009556 0.013779 37 0.000697 -0.008390 -0.033575 38 -0.001018 0.036743 0.007878 39 -0.018727 -0.004855 -0.030621 40 -0.002535 0.013326 0.012768 41 0.022644 -0.003235 -0.034828 42 0.003888 0.005899 0.009042 43 0.001562 0.011972 -0.008096 44 0.025312 0.008435 0.000855 45 -0.002854 -0.005770 0.068783 46 -0.001202 -0.002704 -0.016356 47 0.002037 0.019612 -0.002633 48 -0.018831 0.001873 0.006423 49 -0.000377 -0.010329 0.750282 50 0.000740 -0.058338 0.253645 51 0.002958 -0.000534 0.134540 52 0.067703 -0.054353 0.374037 53 -0.003257 -0.004867 0.135459 54 -0.067365 -0.059875 0.369016 55 -0.052939 0.124518 0.584226 56 0.040295 -0.016149 0.167389 57 0.047673 0.120402 0.520071 58 -0.037551 -0.026254 0.113768 59 -0.001955 0.030739 0.123850 60 -0.002957 0.037592 0.051584 61 -0.013889 0.034142 0.164053 62 -0.005482 -0.078411 -0.042373 63 0.090619 0.009037 0.070083 64 0.018365 -0.006220 0.022888 65 -0.068099 0.004731 0.075399 66 -0.002502 -0.006836 0.024955 67 -0.000036 -0.034762 -0.104526 68 -0.000285 0.060482 -0.145927 69 -0.061163 -0.070364 -0.102595 70 -0.021445 0.062408 -0.058901 71 0.064891 -0.068583 -0.107981 72 0.023906 0.068584 -0.062133 73 0.001736 -0.000088 -0.054478 74 -0.000394 0.017256 -0.017589 75 -0.006975 0.002338 -0.033517 76 -0.000715 0.014787 0.005301 77 0.009642 0.001946 -0.037018 78 0.006331 0.012263 -0.003991 79 0.000040 0.006861 0.024774 80 0.000282 -0.012841 0.012781 81 0.008886 0.015701 -0.012282 82 0.005939 -0.014075 0.014073 83 -0.006227 0.015980 -0.007603 84 -0.004801 -0.016434 0.020910 85 -0.006153 0.036505 0.101561 86 -0.004198 0.038478 0.077501 87 -0.001794 0.035050 0.091019 88 -0.003703 0.042065 0.079189 89 0.005807 0.034982 0.109302 90 0.004907 0.037933 0.083387 91 -0.009500 -0.026894 -0.102447 92 -0.001111 -0.012356 -0.108571 93 0.000260 -0.029022 -0.097936 94 0.000964 -0.008052 -0.104369 95 0.008322 -0.029641 -0.110240 96 -0.000378 -0.007046 -0.105327 97 0.000175 0.023533 0.155939 98 0.000996 0.019795 0.160097 99 0.001512 0.022630 0.152348 100 0.001499 0.021005 0.159021 101 -0.001142 0.021448 0.151916 102 -0.000865 0.020357 0.159480 103 0.002151 -0.014917 0.012946 104 0.002159 -0.021135 0.015203 105 -0.003203 -0.014668 0.014781 106 -0.001421 -0.019215 0.013813 107 0.001430 -0.013618 0.015964 108 0.000476 -0.018422 0.017520 109 0.001727 -0.170152 -0.168447 110 0.000921 -0.169533 -0.172199 111 -0.001712 -0.169162 -0.168801 112 -0.000938 -0.168908 -0.171755 113 -0.001082 -0.168127 -0.168385 114 -0.000906 -0.170790 -0.171353 115 -0.001904 0.067961 -0.201938 116 -0.001911 0.071470 -0.203556 117 0.001107 0.067561 -0.200652 118 0.000002 0.069712 -0.204485 119 0.000498 0.065823 -0.204753 120 0.000038 0.070987 -0.203349 121 -0.000623 0.067600 -0.341988 122 -0.000460 0.066219 -0.338804 123 0.000031 0.068515 -0.336978 124 0.000271 0.067212 -0.335696 125 0.000460 0.066977 -0.349906 126 0.000383 0.064916 -0.350141 127 -0.000091 -0.029908 -0.205448 128 -0.000023 -0.030602 -0.207676 129 0.000041 -0.030783 -0.210421 130 -0.000043 -0.031088 -0.209862 131 0.000063 -0.028783 -0.197145 132 -0.000003 -0.028980 -0.196066 133 0.000050 0.017084 0.007873 ---------------------------------------- Tot 0.063644 0.017049 -1.126862 ---------------------------------------- Max 0.750282 Res 0.097235 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.068783 constrained Stress-tensor-Voigt (kbar): -19.56 -18.88 -9.20 0.02 -0.48 -0.00 (Free)E + p*V (eV/cell) -117928.7609 Target enthalpy (eV/cell) -117981.3023 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.760 1.815 -0.020 1.736 1.746 1.735 -0.096 -0.084 -0.101 0.007 0.004 0.004 0.006 0.008 2 6.750 1.846 -0.027 1.662 1.906 1.624 -0.078 -0.139 -0.073 0.007 0.006 0.004 0.006 0.006 3 6.742 1.846 -0.026 1.644 1.897 1.642 -0.075 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 4 6.749 1.864 -0.033 1.633 1.866 1.670 -0.077 -0.132 -0.074 0.006 0.007 0.006 0.007 0.006 5 6.742 1.846 -0.026 1.644 1.898 1.642 -0.075 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 6 6.748 1.865 -0.033 1.633 1.865 1.669 -0.077 -0.132 -0.074 0.006 0.007 0.006 0.007 0.006 7 6.758 1.845 -0.027 1.627 1.924 1.655 -0.076 -0.143 -0.075 0.007 0.006 0.004 0.006 0.006 8 6.739 1.846 -0.025 1.634 1.890 1.651 -0.076 -0.134 -0.076 0.007 0.006 0.004 0.006 0.007 9 6.759 1.815 -0.020 1.736 1.746 1.735 -0.096 -0.084 -0.101 0.007 0.004 0.004 0.006 0.008 10 6.750 1.846 -0.027 1.662 1.906 1.624 -0.078 -0.139 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.751 1.863 -0.033 1.662 1.879 1.633 -0.072 -0.134 -0.078 0.006 0.006 0.005 0.007 0.007 12 6.768 1.818 -0.023 1.744 1.746 1.740 -0.106 -0.085 -0.095 0.009 0.007 0.004 0.004 0.006 25 6.794 1.859 -0.040 1.759 1.741 1.746 -0.101 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 26 6.796 1.859 -0.041 1.749 1.755 1.748 -0.100 -0.108 -0.100 0.006 0.008 0.005 0.008 0.007 27 6.794 1.859 -0.040 1.759 1.741 1.746 -0.101 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.795 1.859 -0.040 1.749 1.754 1.747 -0.100 -0.108 -0.100 0.006 0.008 0.005 0.008 0.007 29 6.832 1.859 -0.046 1.785 1.747 1.771 -0.111 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.797 1.858 -0.040 1.756 1.740 1.756 -0.099 -0.105 -0.102 0.006 0.007 0.006 0.008 0.007 31 6.788 1.859 -0.039 1.746 1.753 1.739 -0.098 -0.107 -0.096 0.006 0.007 0.005 0.007 0.006 32 6.822 1.860 -0.045 1.774 1.739 1.774 -0.107 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.789 1.859 -0.039 1.746 1.753 1.740 -0.099 -0.107 -0.096 0.006 0.007 0.005 0.007 0.006 34 6.822 1.860 -0.045 1.775 1.739 1.775 -0.107 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 35 6.795 1.860 -0.041 1.746 1.750 1.753 -0.099 -0.107 -0.099 0.006 0.008 0.005 0.007 0.006 36 6.796 1.860 -0.041 1.743 1.757 1.749 -0.099 -0.108 -0.098 0.006 0.008 0.006 0.007 0.006 49 6.808 1.855 -0.040 1.757 1.753 1.758 -0.101 -0.105 -0.102 0.007 0.007 0.006 0.007 0.006 50 6.819 1.855 -0.041 1.769 1.752 1.763 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.828 1.854 -0.042 1.771 1.759 1.768 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.817 1.855 -0.041 1.768 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.828 1.854 -0.042 1.771 1.760 1.768 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.817 1.855 -0.041 1.768 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.811 1.856 -0.041 1.756 1.756 1.760 -0.101 -0.108 -0.101 0.007 0.008 0.006 0.008 0.007 56 6.826 1.856 -0.043 1.767 1.761 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.811 1.856 -0.041 1.757 1.755 1.760 -0.101 -0.107 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.825 1.856 -0.043 1.767 1.759 1.768 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.826 1.856 -0.043 1.767 1.761 1.766 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.830 1.855 -0.043 1.768 1.762 1.771 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.765 1.749 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.156 0.360 0.221 1.969 1.980 1.970 1.981 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.229 0.213 14 11.136 0.308 0.260 1.955 1.973 1.963 1.972 1.951 0.010 0.009 0.011 0.010 0.011 0.232 0.237 0.235 15 11.156 0.360 0.221 1.969 1.980 1.970 1.981 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.229 0.213 16 11.135 0.308 0.259 1.955 1.973 1.963 1.972 1.951 0.010 0.009 0.011 0.010 0.011 0.232 0.237 0.235 17 11.145 0.300 0.294 1.979 1.968 1.969 1.982 1.968 0.006 0.007 0.008 0.006 0.004 0.223 0.231 0.199 18 11.144 0.335 0.235 1.956 1.981 1.968 1.977 1.969 0.008 0.006 0.010 0.008 0.009 0.204 0.233 0.243 19 11.144 0.327 0.247 1.949 1.975 1.965 1.976 1.960 0.010 0.009 0.011 0.008 0.011 0.234 0.235 0.229 20 11.153 0.297 0.300 1.971 1.977 1.968 1.971 1.977 0.004 0.007 0.009 0.007 0.006 0.208 0.232 0.220 21 11.144 0.326 0.248 1.949 1.975 1.965 1.976 1.960 0.010 0.009 0.011 0.008 0.011 0.234 0.235 0.229 22 11.153 0.296 0.300 1.971 1.977 1.968 1.971 1.976 0.004 0.007 0.009 0.007 0.006 0.208 0.232 0.220 23 11.133 0.321 0.248 1.956 1.974 1.960 1.973 1.955 0.011 0.009 0.011 0.009 0.011 0.230 0.235 0.231 24 11.164 0.328 0.251 1.965 1.974 1.970 1.977 1.950 0.009 0.008 0.010 0.007 0.009 0.234 0.236 0.237 37 11.207 0.396 0.207 1.977 1.979 1.975 1.978 1.972 0.006 0.005 0.008 0.006 0.006 0.232 0.225 0.235 38 11.179 0.366 0.219 1.973 1.979 1.972 1.979 1.974 0.006 0.006 0.008 0.005 0.006 0.233 0.224 0.229 39 11.169 0.336 0.235 1.976 1.979 1.973 1.979 1.974 0.005 0.005 0.007 0.005 0.006 0.229 0.228 0.231 40 11.191 0.377 0.215 1.973 1.979 1.972 1.978 1.974 0.006 0.006 0.008 0.005 0.006 0.235 0.225 0.230 41 11.169 0.336 0.235 1.976 1.979 1.973 1.979 1.974 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 42 11.190 0.376 0.215 1.973 1.979 1.972 1.979 1.974 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.230 43 11.200 0.390 0.209 1.974 1.978 1.974 1.979 1.976 0.006 0.005 0.008 0.005 0.006 0.230 0.223 0.236 44 11.184 0.343 0.236 1.976 1.978 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.230 0.233 45 11.183 0.347 0.234 1.974 1.979 1.972 1.978 1.975 0.005 0.005 0.007 0.006 0.006 0.228 0.229 0.238 46 11.168 0.336 0.235 1.975 1.978 1.973 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.227 0.229 47 11.199 0.388 0.209 1.974 1.978 1.974 1.979 1.976 0.006 0.005 0.008 0.005 0.006 0.230 0.223 0.236 48 11.183 0.342 0.237 1.975 1.978 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.234 0.231 0.233 61 11.166 0.329 0.237 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.227 0.232 62 11.174 0.327 0.241 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.232 0.232 63 11.169 0.327 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.232 64 11.160 0.318 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.227 0.231 65 11.169 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.232 66 11.161 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.227 0.232 67 11.167 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.227 0.229 68 11.177 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.231 0.231 69 11.180 0.347 0.228 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.231 0.230 70 11.172 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 71 11.179 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.231 0.230 72 11.172 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.169 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.045 0.507 0.035 0.204 0.232 0.209 0.114 0.073 0.112 0.139 0.103 0.071 0.106 0.141 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 22. Mean atomic displacement = 0.0039 * Maximum dynamic memory allocated = 419 MB siesta: ============================== Begin CG move = 59 ============================== outcoor: Atomic coordinates (fractional): 0.46540219 0.42655547 0.38037967 1 1 O 0.48341283 0.91167176 0.37654770 1 2 O 0.98719900 0.16942365 0.37612631 1 3 O 0.98252659 0.67254264 0.37952558 1 4 O 0.64822008 0.16944772 0.37614504 1 5 O 0.65281180 0.67260401 0.37943883 1 6 O 0.81777339 0.42213102 0.37884235 1 7 O 0.81758712 0.92262786 0.37430670 1 8 O 0.17011083 0.42656608 0.38040748 1 9 O 0.15216204 0.91174668 0.37661259 1 10 O 0.31767874 0.15832894 0.37919317 1 11 O 0.31777311 0.64710353 0.38034310 1 12 O 0.65145296 0.33795506 0.36963506 2 13 Zn 0.65267293 0.83637806 0.36612356 2 14 Zn 0.98407914 0.33796122 0.36961653 2 15 Zn 0.98274705 0.83649303 0.36636821 2 16 Zn 0.31771024 0.30835676 0.36157677 2 17 Zn 0.31773819 0.82836339 0.36792186 2 18 Zn 0.48509634 0.07849729 0.36748011 2 19 Zn 0.50662103 0.59744054 0.36086928 2 20 Zn 0.15032435 0.07855539 0.36744213 2 21 Zn 0.12881304 0.59737853 0.36097299 2 22 Zn 0.81771845 0.08957560 0.36563005 2 23 Zn 0.81767890 0.58825000 0.36826097 2 24 Zn 0.64795635 0.33568884 0.32564828 1 25 O 0.65127578 0.82870544 0.32276804 1 26 O 0.98749827 0.33577259 0.32565213 1 27 O 0.98420727 0.82880621 0.32291229 1 28 O 0.31769331 0.32971317 0.32150052 1 29 O 0.31767032 0.82891275 0.32464164 1 30 O 0.48444710 0.08232214 0.32295247 1 31 O 0.48455978 0.58349679 0.32070545 1 32 O 0.15100522 0.08226628 0.32294828 1 33 O 0.15137062 0.58320751 0.32083644 1 34 O 0.81762796 0.08564282 0.32204955 1 35 O 0.81803385 0.58076437 0.32408860 1 36 O 0.81773588 0.41254141 0.31090902 2 37 Zn 0.81777803 0.91605400 0.30965043 2 38 Zn 0.14966323 0.41292033 0.30884699 2 39 Zn 0.15113108 0.91359012 0.30980789 2 40 Zn 0.48574293 0.41300137 0.30887163 2 41 Zn 0.48423193 0.91360562 0.30980736 2 42 Zn 0.64978948 0.17041040 0.30936002 2 43 Zn 0.65899597 0.66390366 0.30761543 2 44 Zn 0.31770986 0.16056776 0.30772003 2 45 Zn 0.31772741 0.67025533 0.30739470 2 46 Zn 0.98561940 0.17039419 0.30943902 2 47 Zn 0.97772305 0.66389659 0.30777725 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31777800 0.49968930 0.39190084 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 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 -7.2530 D Electric field for dipole correction = 0.000000 0.000000 0.002005 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.2275 -117981.1986 -117981.2745 0.0201 -5.0723 Dipole moment in unit cell = 0.0000 0.0000 -7.3936 D Electric field for dipole correction = 0.000000 0.000000 0.002044 Ry/Bohr/e siesta: 2 -117981.2471 -117981.2233 -117981.2992 0.0877 -5.0269 Dipole moment in unit cell = 0.0000 0.0000 -7.2724 D Electric field for dipole correction = 0.000000 0.000000 0.002010 Ry/Bohr/e siesta: 3 -117981.2275 -117981.2030 -117981.2807 0.0170 -5.0670 Dipole moment in unit cell = 0.0000 0.0000 -7.2708 D Electric field for dipole correction = 0.000000 0.000000 0.002010 Ry/Bohr/e siesta: 4 -117981.2273 -117981.2034 -117981.2789 0.0167 -5.0672 Dipole moment in unit cell = 0.0000 0.0000 -7.2699 D Electric field for dipole correction = 0.000000 0.000000 0.002009 Ry/Bohr/e siesta: 5 -117981.2271 -117981.2176 -117981.2931 0.0070 -5.0631 Dipole moment in unit cell = 0.0000 0.0000 -7.2938 D Electric field for dipole correction = 0.000000 0.000000 0.002016 Ry/Bohr/e siesta: 6 -117981.2274 -117981.2226 -117981.2987 0.0028 -5.0622 Dipole moment in unit cell = 0.0000 0.0000 -7.2851 D Electric field for dipole correction = 0.000000 0.000000 0.002014 Ry/Bohr/e siesta: 7 -117981.2273 -117981.2244 -117981.2997 0.0023 -5.0633 Dipole moment in unit cell = 0.0000 0.0000 -7.2578 D Electric field for dipole correction = 0.000000 0.000000 0.002006 Ry/Bohr/e siesta: 8 -117981.2270 -117981.2256 -117981.3011 0.0019 -5.0678 Dipole moment in unit cell = 0.0000 0.0000 -7.2652 D Electric field for dipole correction = 0.000000 0.000000 0.002008 Ry/Bohr/e siesta: 9 -117981.2271 -117981.2260 -117981.3019 0.0014 -5.0675 Dipole moment in unit cell = 0.0000 0.0000 -7.2528 D Electric field for dipole correction = 0.000000 0.000000 0.002005 Ry/Bohr/e siesta: 10 -117981.2269 -117981.2264 -117981.3021 0.0012 -5.0691 Dipole moment in unit cell = 0.0000 0.0000 -7.2646 D Electric field for dipole correction = 0.000000 0.000000 0.002008 Ry/Bohr/e siesta: 11 -117981.2270 -117981.2265 -117981.3025 0.0007 -5.0682 Dipole moment in unit cell = 0.0000 0.0000 -7.2653 D Electric field for dipole correction = 0.000000 0.000000 0.002008 Ry/Bohr/e siesta: 12 -117981.2270 -117981.2266 -117981.3023 0.0005 -5.0682 Dipole moment in unit cell = 0.0000 0.0000 -7.2664 D Electric field for dipole correction = 0.000000 0.000000 0.002008 Ry/Bohr/e siesta: E_KS(eV) = -117981.2266 siesta: Atomic forces (eV/Ang): 1 0.044370 -0.016231 -0.008772 2 0.007667 -0.016964 0.013198 3 0.001988 -0.006923 0.007212 4 -0.038330 0.003463 0.008813 5 -0.002715 -0.011546 0.006415 6 0.042013 0.007662 0.005666 7 -0.001900 -0.008260 0.017177 8 -0.003101 0.001841 0.008922 9 -0.048638 -0.021149 -0.006038 10 -0.002019 -0.010771 0.014930 11 0.004902 0.039829 0.011792 12 0.000248 0.007621 -0.001380 13 -0.045590 0.006739 0.005542 14 -0.011018 -0.001199 -0.018966 15 0.031944 0.006302 0.013643 16 0.015413 -0.006344 -0.009213 17 0.001243 -0.037829 -0.008989 18 -0.008065 0.001915 0.016230 19 -0.023780 0.028762 -0.018092 20 -0.054129 -0.025780 -0.008376 21 0.026370 0.008703 -0.005870 22 0.035902 -0.013668 -0.011443 23 -0.010642 0.016721 -0.007851 24 0.006400 0.031031 0.021004 25 0.001150 0.009385 0.000709 26 0.010033 0.003123 -0.002488 27 0.000845 0.005581 0.007498 28 -0.009617 0.004845 0.003213 29 0.003109 0.025354 -0.018068 30 0.002087 0.005856 -0.008198 31 0.017478 -0.006002 0.024681 32 0.000415 0.004855 -0.018238 33 -0.012924 -0.004299 0.033115 34 0.005485 -0.004073 -0.013435 35 -0.000389 0.016955 0.007162 36 -0.004392 -0.010513 0.008920 37 -0.003989 0.010539 -0.011993 38 0.004421 0.061358 0.002972 39 0.004088 0.008342 0.020724 40 -0.003922 -0.006608 0.003858 41 0.000801 -0.001011 0.016199 42 -0.000669 -0.004850 0.003107 43 0.000672 0.032994 0.011926 44 -0.013581 -0.007076 0.016579 45 0.001432 -0.007853 0.011072 46 0.009659 -0.008363 0.026845 47 -0.003854 0.031453 0.005386 48 -0.013969 0.003729 0.000946 49 -0.001276 -0.010988 0.742044 50 0.000175 -0.054027 0.255698 51 0.002111 0.000600 0.114624 52 0.067728 -0.053251 0.385407 53 -0.001789 -0.004171 0.114345 54 -0.066540 -0.059031 0.379964 55 -0.052680 0.124306 0.584488 56 0.043119 -0.016511 0.167693 57 0.047056 0.119861 0.519768 58 -0.040111 -0.027895 0.119013 59 -0.001440 0.027506 0.157521 60 -0.002845 0.036492 0.034891 61 -0.012678 0.032703 0.160930 62 -0.003861 -0.075204 -0.045914 63 0.082580 0.009706 0.070801 64 0.020359 -0.003279 0.023770 65 -0.061262 0.004874 0.076555 66 -0.005675 -0.003790 0.025264 67 -0.000412 -0.043623 -0.102579 68 -0.001364 0.064180 -0.144447 69 -0.060404 -0.072200 -0.106069 70 -0.019741 0.062117 -0.055197 71 0.064546 -0.069531 -0.112319 72 0.023214 0.069397 -0.060246 73 0.001492 0.000670 -0.053650 74 -0.000627 0.016285 -0.017387 75 -0.005854 0.002431 -0.034408 76 -0.000583 0.014489 0.006562 77 0.008792 0.002114 -0.038494 78 0.006471 0.011842 -0.003328 79 0.000172 0.008025 0.024898 80 0.000480 -0.013391 0.012733 81 0.008528 0.015859 -0.010739 82 0.005592 -0.014131 0.013702 83 -0.006018 0.015991 -0.005734 84 -0.004674 -0.016602 0.021036 85 -0.005412 0.035698 0.101252 86 -0.004258 0.038996 0.077678 87 -0.001968 0.034388 0.092210 88 -0.003894 0.042629 0.078782 89 0.005241 0.034153 0.108652 90 0.005139 0.038388 0.083196 91 -0.009071 -0.026871 -0.102904 92 -0.001165 -0.011985 -0.108178 93 0.000389 -0.028564 -0.098597 94 0.001127 -0.008404 -0.104389 95 0.007769 -0.029724 -0.110854 96 -0.000484 -0.006757 -0.105159 97 0.000228 0.023701 0.155806 98 0.001049 0.019632 0.160216 99 0.001344 0.022838 0.152411 100 0.001469 0.020856 0.159083 101 -0.001017 0.021645 0.152054 102 -0.000861 0.020243 0.159622 103 0.002115 -0.014994 0.013240 104 0.002139 -0.021065 0.015235 105 -0.003105 -0.014664 0.015045 106 -0.001400 -0.019232 0.013726 107 0.001342 -0.013646 0.016150 108 0.000465 -0.018447 0.017362 109 0.001627 -0.170261 -0.168341 110 0.000912 -0.169455 -0.172274 111 -0.001633 -0.169294 -0.168661 112 -0.000954 -0.168843 -0.171792 113 -0.001059 -0.168213 -0.168416 114 -0.000877 -0.170709 -0.171375 115 -0.001861 0.067873 -0.202020 116 -0.001841 0.071561 -0.203485 117 0.001086 0.067472 -0.200762 118 -0.000041 0.069812 -0.204454 119 0.000475 0.065679 -0.204732 120 0.000015 0.071128 -0.203290 121 -0.000602 0.067639 -0.342114 122 -0.000450 0.066154 -0.338926 123 0.000021 0.068529 -0.337104 124 0.000260 0.067162 -0.335805 125 0.000443 0.067000 -0.350035 126 0.000382 0.064840 -0.350265 127 -0.000087 -0.029881 -0.205292 128 -0.000024 -0.030586 -0.207519 129 0.000040 -0.030757 -0.210265 130 -0.000044 -0.031068 -0.209702 131 0.000060 -0.028759 -0.196989 132 -0.000001 -0.028967 -0.195909 133 0.010636 0.070362 0.027257 ---------------------------------------- Tot -0.000857 0.076699 -1.151389 ---------------------------------------- Max 0.742044 Res 0.097264 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.070362 constrained Stress-tensor-Voigt (kbar): -19.54 -18.91 -9.19 0.02 -0.51 -0.01 (Free)E + p*V (eV/cell) -117928.7561 Target enthalpy (eV/cell) -117981.3023 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.761 1.816 -0.021 1.738 1.745 1.737 -0.096 -0.084 -0.102 0.007 0.004 0.004 0.006 0.008 2 6.750 1.846 -0.027 1.662 1.906 1.624 -0.078 -0.139 -0.073 0.007 0.006 0.004 0.006 0.006 3 6.742 1.846 -0.026 1.644 1.898 1.642 -0.075 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 4 6.749 1.864 -0.033 1.633 1.866 1.670 -0.077 -0.132 -0.074 0.006 0.007 0.006 0.007 0.006 5 6.742 1.846 -0.026 1.644 1.898 1.642 -0.074 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 6 6.749 1.864 -0.033 1.634 1.866 1.670 -0.077 -0.132 -0.074 0.006 0.007 0.006 0.007 0.006 7 6.759 1.845 -0.028 1.628 1.925 1.655 -0.076 -0.143 -0.075 0.007 0.006 0.004 0.006 0.006 8 6.740 1.846 -0.026 1.635 1.891 1.651 -0.076 -0.135 -0.076 0.007 0.006 0.004 0.006 0.007 9 6.761 1.816 -0.021 1.738 1.745 1.737 -0.096 -0.084 -0.102 0.007 0.004 0.004 0.006 0.008 10 6.750 1.846 -0.027 1.662 1.906 1.624 -0.078 -0.139 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.749 1.863 -0.033 1.662 1.878 1.632 -0.072 -0.134 -0.078 0.006 0.006 0.005 0.007 0.007 12 6.769 1.818 -0.023 1.746 1.745 1.740 -0.107 -0.085 -0.095 0.008 0.007 0.004 0.004 0.006 25 6.793 1.859 -0.040 1.759 1.740 1.746 -0.101 -0.105 -0.097 0.006 0.007 0.006 0.007 0.006 26 6.796 1.859 -0.041 1.749 1.755 1.748 -0.100 -0.108 -0.100 0.006 0.008 0.005 0.008 0.007 27 6.794 1.859 -0.040 1.759 1.741 1.746 -0.101 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.795 1.859 -0.040 1.748 1.754 1.747 -0.100 -0.108 -0.100 0.006 0.007 0.005 0.008 0.007 29 6.832 1.859 -0.046 1.785 1.747 1.771 -0.111 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.797 1.858 -0.040 1.756 1.740 1.756 -0.099 -0.105 -0.102 0.006 0.007 0.006 0.008 0.006 31 6.788 1.859 -0.039 1.746 1.752 1.739 -0.098 -0.107 -0.096 0.006 0.007 0.005 0.007 0.006 32 6.821 1.860 -0.045 1.774 1.738 1.774 -0.107 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.789 1.859 -0.039 1.746 1.753 1.739 -0.099 -0.107 -0.096 0.006 0.007 0.005 0.007 0.006 34 6.822 1.860 -0.045 1.774 1.739 1.774 -0.107 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 35 6.796 1.860 -0.041 1.746 1.750 1.753 -0.099 -0.107 -0.099 0.006 0.008 0.005 0.007 0.006 36 6.796 1.860 -0.041 1.743 1.756 1.749 -0.099 -0.108 -0.098 0.006 0.008 0.006 0.007 0.006 49 6.809 1.855 -0.040 1.757 1.753 1.758 -0.101 -0.105 -0.102 0.007 0.007 0.006 0.007 0.006 50 6.819 1.855 -0.041 1.769 1.752 1.763 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.828 1.854 -0.042 1.771 1.759 1.768 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.817 1.855 -0.041 1.767 1.752 1.761 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.828 1.854 -0.042 1.771 1.760 1.768 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.817 1.855 -0.041 1.767 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.811 1.856 -0.041 1.756 1.756 1.760 -0.101 -0.108 -0.101 0.007 0.008 0.006 0.008 0.007 56 6.826 1.856 -0.043 1.767 1.761 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.811 1.856 -0.041 1.757 1.755 1.761 -0.101 -0.107 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.825 1.856 -0.043 1.767 1.759 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.825 1.856 -0.043 1.766 1.762 1.766 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.831 1.855 -0.043 1.768 1.762 1.771 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.765 1.749 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.156 0.361 0.221 1.969 1.980 1.970 1.981 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.229 0.213 14 11.136 0.307 0.260 1.955 1.973 1.963 1.972 1.951 0.010 0.009 0.011 0.010 0.011 0.232 0.238 0.235 15 11.156 0.361 0.221 1.969 1.980 1.970 1.981 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.229 0.213 16 11.135 0.308 0.259 1.955 1.973 1.963 1.972 1.951 0.010 0.009 0.011 0.010 0.011 0.231 0.237 0.235 17 11.144 0.300 0.293 1.979 1.968 1.969 1.982 1.968 0.006 0.007 0.008 0.006 0.004 0.223 0.231 0.200 18 11.144 0.336 0.234 1.956 1.981 1.968 1.977 1.969 0.008 0.006 0.010 0.008 0.009 0.204 0.233 0.243 19 11.145 0.328 0.247 1.949 1.975 1.965 1.976 1.960 0.010 0.009 0.011 0.008 0.011 0.233 0.234 0.229 20 11.153 0.297 0.299 1.971 1.977 1.968 1.970 1.976 0.004 0.007 0.009 0.007 0.006 0.208 0.232 0.220 21 11.145 0.328 0.247 1.949 1.975 1.965 1.976 1.960 0.010 0.009 0.011 0.008 0.011 0.233 0.235 0.229 22 11.153 0.296 0.300 1.971 1.977 1.968 1.970 1.976 0.004 0.007 0.009 0.007 0.006 0.208 0.232 0.220 23 11.132 0.319 0.248 1.955 1.974 1.960 1.973 1.955 0.011 0.009 0.011 0.009 0.011 0.230 0.235 0.231 24 11.163 0.327 0.251 1.965 1.974 1.970 1.977 1.950 0.009 0.008 0.010 0.007 0.009 0.234 0.236 0.236 37 11.207 0.396 0.207 1.977 1.979 1.975 1.978 1.972 0.006 0.005 0.008 0.006 0.006 0.232 0.225 0.235 38 11.180 0.367 0.219 1.973 1.979 1.972 1.979 1.974 0.006 0.006 0.008 0.005 0.006 0.233 0.224 0.230 39 11.169 0.336 0.235 1.976 1.979 1.973 1.979 1.974 0.005 0.005 0.007 0.005 0.006 0.229 0.228 0.231 40 11.191 0.378 0.214 1.973 1.979 1.972 1.978 1.975 0.006 0.006 0.008 0.005 0.006 0.235 0.225 0.230 41 11.169 0.337 0.235 1.976 1.979 1.973 1.979 1.974 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 42 11.191 0.377 0.215 1.973 1.979 1.972 1.979 1.975 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.230 43 11.200 0.391 0.208 1.974 1.978 1.974 1.979 1.976 0.006 0.005 0.008 0.005 0.006 0.230 0.223 0.236 44 11.184 0.344 0.236 1.976 1.978 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.230 0.233 45 11.184 0.348 0.233 1.974 1.979 1.972 1.978 1.975 0.005 0.005 0.007 0.006 0.006 0.228 0.229 0.238 46 11.168 0.336 0.235 1.976 1.978 1.973 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.227 0.229 47 11.199 0.388 0.210 1.974 1.978 1.974 1.979 1.976 0.006 0.005 0.008 0.005 0.006 0.230 0.223 0.236 48 11.184 0.343 0.237 1.975 1.978 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.234 0.230 0.233 61 11.166 0.329 0.237 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.227 0.232 62 11.174 0.327 0.241 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.232 0.232 63 11.169 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.232 64 11.160 0.318 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.227 0.231 65 11.169 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.232 66 11.161 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.227 0.232 67 11.167 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.227 0.229 68 11.177 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.230 0.231 69 11.179 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.231 0.230 70 11.172 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 71 11.179 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.231 0.230 72 11.172 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.229 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.040 0.503 0.035 0.205 0.232 0.209 0.113 0.073 0.111 0.138 0.103 0.071 0.106 0.141 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 421 MB siesta: ============================== Begin CG move = 60 ============================== outcoor: Atomic coordinates (fractional): 0.46542596 0.42654517 0.38037595 1 1 O 0.48340156 0.91167121 0.37654439 1 2 O 0.98722715 0.16941701 0.37611788 1 3 O 0.98251857 0.67253730 0.37952827 1 4 O 0.64819425 0.16943911 0.37613640 1 5 O 0.65282091 0.67259600 0.37944435 1 6 O 0.81777227 0.42212243 0.37883927 1 7 O 0.81759103 0.92261447 0.37430700 1 8 O 0.17008473 0.42655417 0.38040459 1 9 O 0.15216767 0.91175050 0.37660868 1 10 O 0.31767167 0.15829018 0.37918708 1 11 O 0.31777551 0.64713445 0.38033859 1 12 O 0.65143106 0.33795895 0.36963081 2 13 Zn 0.65265685 0.83637710 0.36612675 2 14 Zn 0.98409706 0.33796433 0.36961216 2 15 Zn 0.98276527 0.83648642 0.36636743 2 16 Zn 0.31770885 0.30830516 0.36158005 2 17 Zn 0.31773301 0.82835571 0.36792504 2 18 Zn 0.48507474 0.07849993 0.36747133 2 19 Zn 0.50660136 0.59743369 0.36086993 2 20 Zn 0.15034322 0.07854964 0.36742967 2 21 Zn 0.12882928 0.59737724 0.36097224 2 22 Zn 0.81771743 0.08958244 0.36562466 2 23 Zn 0.81768174 0.58826551 0.36825462 2 24 Zn 0.64795218 0.33569015 0.32564747 1 25 O 0.65126690 0.82869180 0.32276865 1 26 O 0.98750572 0.33577533 0.32565438 1 27 O 0.98420923 0.82880021 0.32291289 1 28 O 0.31769343 0.32971986 0.32150352 1 29 O 0.31767407 0.82892220 0.32464033 1 30 O 0.48444471 0.08231960 0.32294306 1 31 O 0.48454629 0.58348956 0.32070694 1 32 O 0.15101027 0.08226468 0.32293952 1 33 O 0.15137911 0.58320216 0.32083661 1 34 O 0.81762641 0.08561823 0.32204622 1 35 O 0.81802748 0.58078089 0.32408432 1 36 O 0.81773537 0.41255224 0.31091379 2 37 Zn 0.81777693 0.91601123 0.30964976 2 38 Zn 0.14967775 0.41292260 0.30885229 2 39 Zn 0.15112980 0.91357684 0.30980429 2 40 Zn 0.48572715 0.41300069 0.30887734 2 41 Zn 0.48423263 0.91359699 0.30980459 2 42 Zn 0.64979627 0.17041533 0.30936180 2 43 Zn 0.65894937 0.66389302 0.30761554 2 44 Zn 0.31771289 0.16056989 0.30770965 2 45 Zn 0.31773096 0.67025896 0.30739876 2 46 Zn 0.98560771 0.17039868 0.30943990 2 47 Zn 0.97775109 0.66389307 0.30777529 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31777913 0.49970027 0.39189471 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 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 -7.2668 D Electric field for dipole correction = 0.000000 0.000000 0.002009 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.2271 -117981.2294 -117981.3052 0.0008 -5.0679 Dipole moment in unit cell = 0.0000 0.0000 -7.1896 D Electric field for dipole correction = 0.000000 0.000000 0.001987 Ry/Bohr/e siesta: 2 -117981.2270 -117981.2277 -117981.3035 0.0142 -5.0780 Dipole moment in unit cell = 0.0000 0.0000 -7.2631 D Electric field for dipole correction = 0.000000 0.000000 0.002008 Ry/Bohr/e siesta: 3 -117981.2270 -117981.2293 -117981.3067 0.0006 -5.0684 Dipole moment in unit cell = 0.0000 0.0000 -7.2623 D Electric field for dipole correction = 0.000000 0.000000 0.002007 Ry/Bohr/e siesta: 4 -117981.2270 -117981.2292 -117981.3050 0.0005 -5.0686 Dipole moment in unit cell = 0.0000 0.0000 -7.2632 D Electric field for dipole correction = 0.000000 0.000000 0.002008 Ry/Bohr/e siesta: E_KS(eV) = -117981.2289 siesta: Atomic forces (eV/Ang): 1 0.036448 -0.012840 -0.007743 2 0.007256 -0.015750 0.014193 3 -0.000798 -0.005840 0.008194 4 -0.033650 0.003351 0.005450 5 -0.000414 -0.009181 0.008028 6 0.037286 0.007593 0.001667 7 -0.001953 -0.005570 0.015131 8 -0.003374 0.005058 0.007637 9 -0.038034 -0.016768 -0.005758 10 -0.001965 -0.010905 0.015164 11 0.005981 0.040026 0.013725 12 -0.000452 -0.000247 0.000779 13 -0.040738 0.004622 0.007055 14 -0.007949 -0.002080 -0.019838 15 0.028140 0.004377 0.015572 16 0.011073 -0.006012 -0.008788 17 0.001101 -0.026610 -0.018650 18 -0.007045 0.004388 0.012530 19 -0.016158 0.025836 -0.015487 20 -0.046207 -0.022059 -0.006317 21 0.018897 0.008953 -0.001157 22 0.028533 -0.012151 -0.010630 23 -0.010165 0.011960 -0.005421 24 0.005441 0.024389 0.022823 25 0.001324 0.010225 0.002295 26 0.009222 0.003074 -0.001799 27 0.000055 0.006080 0.006958 28 -0.008115 0.003146 0.002722 29 0.002930 0.021696 -0.017428 30 0.001292 0.003502 -0.006988 31 0.017461 -0.005273 0.026457 32 -0.000040 0.004996 -0.017021 33 -0.013379 -0.004208 0.033788 34 0.005896 -0.003048 -0.012300 35 -0.000459 0.018589 0.008928 36 -0.003907 -0.011499 0.010962 37 -0.004015 0.008997 -0.013975 38 0.007281 0.062006 0.001878 39 0.002100 0.007622 0.018147 40 -0.004055 -0.004752 0.004677 41 0.003191 -0.001103 0.012377 42 -0.000689 -0.003005 0.003328 43 0.000209 0.031216 0.009065 44 -0.002603 -0.002559 0.012518 45 0.000899 -0.008673 0.020636 46 0.008930 -0.008461 0.023061 47 -0.002513 0.029950 0.003697 48 -0.020078 0.002519 0.002455 49 -0.001193 -0.010708 0.743132 50 0.000219 -0.055371 0.255649 51 0.002492 0.000685 0.116581 52 0.067703 -0.053843 0.384488 53 -0.002266 -0.004090 0.116396 54 -0.066617 -0.059474 0.379127 55 -0.052454 0.124596 0.584784 56 0.041876 -0.016735 0.167822 57 0.046754 0.120167 0.520054 58 -0.039219 -0.027882 0.118618 59 -0.001416 0.027935 0.154328 60 -0.002780 0.036629 0.036602 61 -0.012736 0.032799 0.160915 62 -0.003931 -0.075286 -0.045910 63 0.082909 0.009680 0.070713 64 0.020356 -0.003411 0.023531 65 -0.061523 0.004871 0.076437 66 -0.005592 -0.003958 0.025029 67 -0.000384 -0.043300 -0.102878 68 -0.001299 0.064062 -0.144705 69 -0.060443 -0.072211 -0.106163 70 -0.019878 0.062210 -0.055518 71 0.064565 -0.069567 -0.112368 72 0.023304 0.069472 -0.060476 73 0.001522 0.000629 -0.053687 74 -0.000603 0.016301 -0.017369 75 -0.005942 0.002399 -0.034391 76 -0.000633 0.014490 0.006593 77 0.008837 0.002095 -0.038448 78 0.006494 0.011859 -0.003257 79 0.000156 0.008039 0.024957 80 0.000463 -0.013408 0.012795 81 0.008555 0.015886 -0.010725 82 0.005654 -0.014138 0.013761 83 -0.006044 0.016027 -0.005756 84 -0.004708 -0.016612 0.021042 85 -0.005446 0.035745 0.101232 86 -0.004290 0.038970 0.077609 87 -0.001957 0.034428 0.092136 88 -0.003885 0.042609 0.078698 89 0.005270 0.034198 0.108666 90 0.005170 0.038367 0.083157 91 -0.009101 -0.026874 -0.102966 92 -0.001172 -0.011973 -0.108257 93 0.000380 -0.028584 -0.098638 94 0.001118 -0.008372 -0.104429 95 0.007805 -0.029731 -0.110901 96 -0.000466 -0.006743 -0.105217 97 0.000227 0.023698 0.155785 98 0.001045 0.019646 0.160222 99 0.001364 0.022820 0.152386 100 0.001495 0.020882 0.159068 101 -0.001035 0.021635 0.152014 102 -0.000872 0.020262 0.159592 103 0.002115 -0.015003 0.013194 104 0.002130 -0.021079 0.015211 105 -0.003119 -0.014666 0.015018 106 -0.001410 -0.019242 0.013711 107 0.001353 -0.013648 0.016125 108 0.000470 -0.018467 0.017356 109 0.001640 -0.170237 -0.168355 110 0.000916 -0.169448 -0.172296 111 -0.001642 -0.169269 -0.168677 112 -0.000959 -0.168835 -0.171817 113 -0.001061 -0.168187 -0.168419 114 -0.000880 -0.170700 -0.171382 115 -0.001866 0.067874 -0.202018 116 -0.001842 0.071554 -0.203498 117 0.001091 0.067474 -0.200762 118 -0.000038 0.069803 -0.204464 119 0.000473 0.065680 -0.204742 120 0.000016 0.071120 -0.203309 121 -0.000609 0.067633 -0.342094 122 -0.000447 0.066154 -0.338907 123 0.000014 0.068522 -0.337084 124 0.000265 0.067160 -0.335786 125 0.000441 0.066997 -0.350013 126 0.000390 0.064840 -0.350246 127 -0.000087 -0.029886 -0.205322 128 -0.000023 -0.030589 -0.207549 129 0.000040 -0.030762 -0.210297 130 -0.000044 -0.031071 -0.209733 131 0.000060 -0.028763 -0.197019 132 -0.000001 -0.028969 -0.195939 133 0.010079 0.065648 0.028753 ---------------------------------------- Tot 0.007504 0.079042 -1.145906 ---------------------------------------- Max 0.743132 Res 0.097178 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.065648 constrained Stress-tensor-Voigt (kbar): -19.54 -18.91 -9.19 0.01 -0.51 -0.01 (Free)E + p*V (eV/cell) -117928.7664 Target enthalpy (eV/cell) -117981.3048 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.761 1.816 -0.021 1.738 1.745 1.737 -0.096 -0.084 -0.102 0.007 0.004 0.004 0.006 0.008 2 6.750 1.846 -0.027 1.662 1.906 1.624 -0.078 -0.139 -0.073 0.007 0.006 0.004 0.006 0.006 3 6.742 1.846 -0.026 1.644 1.898 1.642 -0.075 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 4 6.749 1.864 -0.033 1.633 1.866 1.670 -0.077 -0.132 -0.074 0.006 0.007 0.006 0.007 0.006 5 6.742 1.846 -0.026 1.644 1.898 1.642 -0.074 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 6 6.749 1.864 -0.033 1.634 1.866 1.670 -0.077 -0.132 -0.074 0.006 0.007 0.006 0.007 0.006 7 6.759 1.845 -0.028 1.628 1.925 1.655 -0.076 -0.143 -0.075 0.007 0.006 0.004 0.006 0.006 8 6.740 1.846 -0.026 1.635 1.890 1.651 -0.076 -0.135 -0.076 0.007 0.006 0.004 0.006 0.007 9 6.761 1.816 -0.021 1.738 1.745 1.737 -0.096 -0.084 -0.102 0.007 0.004 0.004 0.006 0.008 10 6.750 1.846 -0.027 1.662 1.906 1.624 -0.078 -0.139 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.749 1.863 -0.033 1.662 1.878 1.632 -0.072 -0.134 -0.078 0.006 0.006 0.005 0.007 0.007 12 6.769 1.818 -0.023 1.746 1.745 1.740 -0.107 -0.085 -0.095 0.008 0.007 0.004 0.004 0.006 25 6.793 1.859 -0.040 1.759 1.740 1.746 -0.101 -0.105 -0.097 0.006 0.007 0.006 0.007 0.006 26 6.796 1.859 -0.041 1.749 1.755 1.748 -0.100 -0.108 -0.100 0.006 0.008 0.005 0.008 0.007 27 6.794 1.859 -0.040 1.759 1.741 1.746 -0.101 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.795 1.859 -0.040 1.748 1.754 1.747 -0.100 -0.108 -0.100 0.006 0.007 0.005 0.008 0.007 29 6.832 1.859 -0.046 1.785 1.747 1.771 -0.111 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.797 1.858 -0.040 1.756 1.740 1.756 -0.099 -0.105 -0.102 0.006 0.007 0.006 0.008 0.006 31 6.788 1.859 -0.039 1.746 1.752 1.739 -0.098 -0.107 -0.096 0.006 0.007 0.005 0.007 0.006 32 6.821 1.860 -0.045 1.774 1.738 1.774 -0.107 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.789 1.859 -0.039 1.746 1.753 1.739 -0.099 -0.107 -0.096 0.006 0.007 0.005 0.007 0.006 34 6.822 1.860 -0.045 1.774 1.739 1.774 -0.107 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 35 6.796 1.860 -0.041 1.746 1.750 1.753 -0.099 -0.107 -0.099 0.006 0.008 0.005 0.007 0.006 36 6.796 1.860 -0.041 1.743 1.756 1.749 -0.099 -0.108 -0.098 0.006 0.008 0.006 0.007 0.006 49 6.809 1.855 -0.040 1.757 1.753 1.758 -0.101 -0.105 -0.102 0.007 0.007 0.006 0.007 0.006 50 6.819 1.855 -0.041 1.769 1.752 1.763 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.828 1.854 -0.042 1.771 1.759 1.768 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.817 1.855 -0.041 1.767 1.752 1.761 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.828 1.854 -0.042 1.771 1.760 1.768 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.817 1.855 -0.041 1.767 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.811 1.856 -0.041 1.756 1.756 1.760 -0.101 -0.108 -0.101 0.007 0.008 0.006 0.008 0.007 56 6.826 1.856 -0.043 1.767 1.761 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.811 1.856 -0.041 1.757 1.755 1.761 -0.101 -0.107 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.825 1.856 -0.043 1.767 1.759 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.825 1.856 -0.043 1.766 1.762 1.766 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.831 1.855 -0.043 1.768 1.762 1.771 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.765 1.749 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.156 0.361 0.221 1.969 1.980 1.970 1.981 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.229 0.213 14 11.136 0.307 0.260 1.955 1.973 1.963 1.972 1.951 0.010 0.009 0.011 0.010 0.011 0.232 0.238 0.235 15 11.156 0.361 0.221 1.969 1.980 1.970 1.981 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.229 0.213 16 11.135 0.308 0.259 1.955 1.973 1.963 1.972 1.951 0.010 0.009 0.011 0.010 0.011 0.231 0.237 0.235 17 11.144 0.300 0.293 1.979 1.968 1.969 1.982 1.968 0.006 0.007 0.008 0.006 0.004 0.223 0.231 0.200 18 11.144 0.336 0.234 1.956 1.981 1.968 1.977 1.969 0.008 0.006 0.010 0.008 0.009 0.204 0.233 0.243 19 11.145 0.328 0.247 1.949 1.975 1.965 1.976 1.960 0.010 0.009 0.011 0.008 0.011 0.233 0.234 0.229 20 11.153 0.297 0.299 1.971 1.977 1.968 1.970 1.976 0.004 0.007 0.009 0.007 0.006 0.208 0.232 0.220 21 11.145 0.328 0.247 1.949 1.975 1.965 1.976 1.960 0.010 0.009 0.011 0.008 0.011 0.233 0.235 0.229 22 11.153 0.296 0.300 1.971 1.977 1.968 1.970 1.976 0.004 0.007 0.009 0.007 0.006 0.208 0.232 0.220 23 11.132 0.319 0.248 1.955 1.974 1.960 1.973 1.955 0.011 0.009 0.011 0.009 0.011 0.230 0.235 0.231 24 11.163 0.327 0.251 1.965 1.974 1.970 1.977 1.950 0.009 0.008 0.010 0.007 0.009 0.234 0.236 0.236 37 11.207 0.396 0.207 1.977 1.979 1.975 1.978 1.972 0.006 0.005 0.008 0.006 0.006 0.232 0.225 0.235 38 11.180 0.367 0.219 1.973 1.979 1.972 1.979 1.974 0.006 0.006 0.008 0.005 0.006 0.233 0.224 0.229 39 11.169 0.336 0.235 1.976 1.979 1.973 1.979 1.974 0.005 0.005 0.007 0.005 0.006 0.229 0.228 0.231 40 11.191 0.378 0.214 1.973 1.979 1.972 1.978 1.975 0.006 0.006 0.008 0.005 0.006 0.235 0.225 0.230 41 11.169 0.337 0.235 1.976 1.979 1.973 1.979 1.974 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 42 11.191 0.377 0.215 1.973 1.979 1.972 1.979 1.975 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.230 43 11.200 0.391 0.208 1.974 1.978 1.974 1.979 1.976 0.006 0.005 0.008 0.005 0.006 0.230 0.223 0.236 44 11.184 0.344 0.236 1.976 1.978 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.230 0.233 45 11.184 0.348 0.233 1.974 1.979 1.972 1.978 1.975 0.005 0.005 0.007 0.006 0.006 0.228 0.229 0.238 46 11.168 0.336 0.235 1.976 1.978 1.973 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.227 0.229 47 11.199 0.388 0.210 1.974 1.978 1.974 1.979 1.976 0.006 0.005 0.008 0.005 0.006 0.230 0.223 0.236 48 11.184 0.343 0.237 1.975 1.978 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.234 0.230 0.233 61 11.166 0.329 0.237 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.227 0.232 62 11.174 0.327 0.241 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.232 0.232 63 11.169 0.327 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.232 64 11.160 0.318 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.227 0.231 65 11.169 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.232 66 11.161 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.227 0.232 67 11.167 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.227 0.229 68 11.177 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.230 0.231 69 11.179 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.231 0.230 70 11.172 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 71 11.179 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.231 0.230 72 11.172 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.229 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.040 0.503 0.035 0.205 0.232 0.209 0.113 0.073 0.111 0.138 0.103 0.071 0.106 0.141 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 23. Mean atomic displacement = 0.0036 * Maximum dynamic memory allocated = 422 MB siesta: ============================== Begin CG move = 61 ============================== outcoor: Atomic coordinates (fractional): 0.46553507 0.42653312 0.38039009 1 1 O 0.48353478 0.91157223 0.37658908 1 2 O 0.98702501 0.16942520 0.37618908 1 3 O 0.98232086 0.67259635 0.37951778 1 4 O 0.64837110 0.16943915 0.37620880 1 5 O 0.65303848 0.67270137 0.37940843 1 6 O 0.81776533 0.42214594 0.37888374 1 7 O 0.81753835 0.92274078 0.37431655 1 8 O 0.16997994 0.42652772 0.38041599 1 9 O 0.15211369 0.91165270 0.37665897 1 10 O 0.31776604 0.15882150 0.37925040 1 11 O 0.31775539 0.64691743 0.38037121 1 12 O 0.65127661 0.33796204 0.36967114 2 13 Zn 0.65270896 0.83637025 0.36607431 2 14 Zn 0.98418433 0.33797127 0.36966633 2 15 Zn 0.98272180 0.83649322 0.36635947 2 16 Zn 0.31772678 0.30849101 0.36152882 2 17 Zn 0.31771598 0.82843790 0.36792192 2 18 Zn 0.48510344 0.07865017 0.36750895 2 19 Zn 0.50639007 0.59733743 0.36085578 2 20 Zn 0.15035419 0.07864812 0.36751476 2 21 Zn 0.12893116 0.59730691 0.36096130 2 22 Zn 0.81764790 0.08961288 0.36565391 2 23 Zn 0.81770292 0.58831667 0.36833361 2 24 Zn 0.64799122 0.33574778 0.32565663 1 25 O 0.65139829 0.82880689 0.32276167 1 26 O 0.98745425 0.33579591 0.32564930 1 27 O 0.98413436 0.82886253 0.32291279 1 28 O 0.31771467 0.32981488 0.32145606 1 29 O 0.31765768 0.82887917 0.32463884 1 30 O 0.48459303 0.08230286 0.32304887 1 31 O 0.48463998 0.58357255 0.32067064 1 32 O 0.15087424 0.08224837 0.32305200 1 33 O 0.15136443 0.58321954 0.32081670 1 34 O 0.81763373 0.08591090 0.32208297 1 35 O 0.81804243 0.58059076 0.32413083 1 36 O 0.81770864 0.41253556 0.31085926 2 37 Zn 0.81783954 0.91671399 0.30965729 2 38 Zn 0.14959245 0.41295654 0.30884296 2 39 Zn 0.15110817 0.91363835 0.30983648 2 40 Zn 0.48586114 0.41299828 0.30885638 2 41 Zn 0.48422255 0.91363751 0.30982899 2 42 Zn 0.64975053 0.17058474 0.30936318 2 43 Zn 0.65925440 0.66395047 0.30763384 2 44 Zn 0.31769857 0.16049845 0.30781342 2 45 Zn 0.31777349 0.67017838 0.30740560 2 46 Zn 0.98567018 0.17056290 0.30943940 2 47 Zn 0.97740442 0.66393404 0.30779267 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31784721 0.50005235 0.39198116 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 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 -7.1638 D Electric field for dipole correction = 0.000000 0.000000 0.001980 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.2295 -117981.1839 -117981.2597 0.0168 -5.0752 Dipole moment in unit cell = 0.0000 0.0000 -9.1973 D Electric field for dipole correction = 0.000000 0.000000 0.002542 Ry/Bohr/e siesta: 2 -117981.5773 -117981.1793 -117981.2565 0.8308 -4.7066 Dipole moment in unit cell = 0.0000 0.0000 -7.2348 D Electric field for dipole correction = 0.000000 0.000000 0.002000 Ry/Bohr/e siesta: 3 -117981.2291 -117981.1846 -117981.2585 0.0161 -5.0681 Dipole moment in unit cell = 0.0000 0.0000 -7.2609 D Electric field for dipole correction = 0.000000 0.000000 0.002007 Ry/Bohr/e siesta: 4 -117981.2292 -117981.1855 -117981.2613 0.0157 -5.0653 Dipole moment in unit cell = 0.0000 0.0000 -7.2467 D Electric field for dipole correction = 0.000000 0.000000 0.002003 Ry/Bohr/e siesta: 5 -117981.2286 -117981.1878 -117981.2632 0.0149 -5.0667 Dipole moment in unit cell = 0.0000 0.0000 -7.2343 D Electric field for dipole correction = 0.000000 0.000000 0.002000 Ry/Bohr/e siesta: 6 -117981.2284 -117981.1896 -117981.2654 0.0143 -5.0679 Dipole moment in unit cell = 0.0000 0.0000 -7.2898 D Electric field for dipole correction = 0.000000 0.000000 0.002015 Ry/Bohr/e siesta: 7 -117981.2287 -117981.2053 -117981.2814 0.0082 -5.0632 Dipole moment in unit cell = 0.0000 0.0000 -7.2829 D Electric field for dipole correction = 0.000000 0.000000 0.002013 Ry/Bohr/e siesta: 8 -117981.2286 -117981.2087 -117981.2838 0.0070 -5.0644 Dipole moment in unit cell = 0.0000 0.0000 -7.2710 D Electric field for dipole correction = 0.000000 0.000000 0.002010 Ry/Bohr/e siesta: 9 -117981.2283 -117981.2166 -117981.2919 0.0041 -5.0667 Dipole moment in unit cell = 0.0000 0.0000 -7.2550 D Electric field for dipole correction = 0.000000 0.000000 0.002005 Ry/Bohr/e siesta: 10 -117981.2281 -117981.2198 -117981.2955 0.0030 -5.0686 Dipole moment in unit cell = 0.0000 0.0000 -7.2551 D Electric field for dipole correction = 0.000000 0.000000 0.002005 Ry/Bohr/e siesta: 11 -117981.2282 -117981.2237 -117981.2997 0.0017 -5.0685 Dipole moment in unit cell = 0.0000 0.0000 -7.2474 D Electric field for dipole correction = 0.000000 0.000000 0.002003 Ry/Bohr/e siesta: 12 -117981.2281 -117981.2256 -117981.3016 0.0009 -5.0689 Dipole moment in unit cell = 0.0000 0.0000 -7.2497 D Electric field for dipole correction = 0.000000 0.000000 0.002004 Ry/Bohr/e siesta: 13 -117981.2281 -117981.2258 -117981.3019 0.0008 -5.0685 Dipole moment in unit cell = 0.0000 0.0000 -7.2535 D Electric field for dipole correction = 0.000000 0.000000 0.002005 Ry/Bohr/e siesta: 14 -117981.2282 -117981.2275 -117981.3036 0.0004 -5.0675 Dipole moment in unit cell = 0.0000 0.0000 -7.2529 D Electric field for dipole correction = 0.000000 0.000000 0.002005 Ry/Bohr/e siesta: E_KS(eV) = -117981.2276 siesta: Atomic forces (eV/Ang): 1 -0.014386 0.021916 0.006951 2 -0.008062 0.010317 0.003564 3 0.019121 -0.005081 -0.001288 4 0.025354 -0.009985 -0.000106 5 -0.020892 -0.000184 0.000523 6 -0.030252 -0.018088 -0.010333 7 -0.006942 -0.018378 0.013597 8 0.004897 -0.019569 0.005242 9 0.029330 0.025812 0.014683 10 0.001832 0.011028 0.013287 11 -0.005850 0.002324 0.014732 12 0.001757 0.102121 -0.024476 13 -0.004895 0.009194 -0.002336 14 -0.008353 0.012339 -0.013464 15 0.008172 0.005608 -0.002924 16 0.006870 0.005380 -0.012276 17 -0.003363 -0.009055 0.018084 18 0.005641 0.000095 0.014957 19 -0.025486 -0.015861 -0.006486 20 0.015933 0.003836 0.000629 21 0.024023 -0.012097 -0.010343 22 -0.010507 0.001867 0.005823 23 0.004821 0.019033 -0.013847 24 0.000769 -0.009896 0.012821 25 -0.000769 0.009239 0.005667 26 0.016998 0.007578 -0.013939 27 0.001530 0.011281 0.017460 28 -0.019005 0.010715 -0.000601 29 0.003888 0.021174 -0.009000 30 0.003979 0.009134 -0.001185 31 0.004860 -0.000682 0.010244 32 0.005107 0.000890 -0.005946 33 -0.001431 0.000951 0.021884 34 -0.006205 0.004611 -0.006856 35 -0.000927 0.030765 0.004403 36 -0.007031 -0.003532 0.004149 37 0.002039 0.007878 -0.006969 38 -0.007378 0.078591 0.002759 39 0.001947 0.002194 0.017075 40 -0.003968 -0.011835 -0.006200 41 -0.005358 0.006014 0.020735 42 0.003086 -0.007999 -0.005453 43 0.002727 0.001651 0.009366 44 -0.030247 0.000427 0.007909 45 0.001514 -0.009654 -0.025897 46 -0.002187 0.005998 0.010179 47 -0.000984 0.008418 0.007072 48 -0.013512 0.003621 -0.005143 49 -0.002003 -0.011802 0.735809 50 0.000416 -0.048424 0.258949 51 0.000007 0.000593 0.110701 52 0.067046 -0.050713 0.396322 53 0.000930 -0.004240 0.108080 54 -0.065947 -0.056538 0.389736 55 -0.052121 0.124756 0.589947 56 0.046169 -0.017482 0.174262 57 0.046320 0.119605 0.524050 58 -0.042801 -0.029187 0.125594 59 -0.001177 0.022803 0.191523 60 -0.002785 0.036125 0.035877 61 -0.012551 0.032002 0.157460 62 -0.004057 -0.071039 -0.048770 63 0.077807 0.009974 0.070914 64 0.019805 -0.001057 0.025803 65 -0.056622 0.004777 0.076837 66 -0.004978 -0.002329 0.027873 67 -0.001235 -0.047004 -0.099222 68 -0.001855 0.062963 -0.141965 69 -0.056423 -0.071802 -0.108322 70 -0.018740 0.061312 -0.052594 71 0.061489 -0.069451 -0.115922 72 0.022789 0.068315 -0.057449 73 0.001433 0.001323 -0.052965 74 -0.000615 0.015410 -0.017241 75 -0.005054 0.002623 -0.035003 76 -0.000245 0.014162 0.006109 77 0.008051 0.002333 -0.039219 78 0.006179 0.011689 -0.003945 79 0.000302 0.008341 0.024355 80 0.000521 -0.013247 0.012121 81 0.007827 0.015705 -0.009771 82 0.005296 -0.014040 0.013589 83 -0.005469 0.015863 -0.004647 84 -0.004429 -0.016422 0.021002 85 -0.004889 0.035312 0.100851 86 -0.003981 0.039056 0.077871 87 -0.002015 0.034288 0.093036 88 -0.003935 0.042765 0.079229 89 0.004776 0.033744 0.108207 90 0.004913 0.038457 0.083408 91 -0.008590 -0.026582 -0.102852 92 -0.000945 -0.011905 -0.107927 93 0.000440 -0.028281 -0.099222 94 0.001151 -0.008756 -0.104480 95 0.007246 -0.029460 -0.110923 96 -0.000722 -0.006720 -0.104978 97 0.000244 0.023737 0.155647 98 0.001065 0.019598 0.160050 99 0.001236 0.022922 0.152469 100 0.001382 0.020847 0.159008 101 -0.000925 0.021749 0.152116 102 -0.000804 0.020242 0.159568 103 0.002122 -0.015084 0.013347 104 0.002126 -0.020987 0.015276 105 -0.002997 -0.014753 0.015032 106 -0.001343 -0.019221 0.013597 107 0.001253 -0.013724 0.016129 108 0.000414 -0.018460 0.017233 109 0.001547 -0.170312 -0.168344 110 0.000859 -0.169417 -0.172266 111 -0.001556 -0.169344 -0.168655 112 -0.000905 -0.168808 -0.171771 113 -0.001054 -0.168220 -0.168505 114 -0.000879 -0.170633 -0.171405 115 -0.001799 0.067876 -0.202110 116 -0.001772 0.071565 -0.203488 117 0.001028 0.067478 -0.200867 118 -0.000103 0.069816 -0.204459 119 0.000466 0.065649 -0.204712 120 0.000011 0.071136 -0.203239 121 -0.000583 0.067661 -0.342003 122 -0.000432 0.066154 -0.338825 123 0.000019 0.068549 -0.336975 124 0.000259 0.067183 -0.335701 125 0.000414 0.067027 -0.349926 126 0.000358 0.064842 -0.350167 127 -0.000083 -0.029900 -0.205433 128 -0.000022 -0.030610 -0.207661 129 0.000040 -0.030772 -0.210406 130 -0.000044 -0.031085 -0.209843 131 0.000057 -0.028779 -0.197129 132 -0.000001 -0.028991 -0.196051 133 -0.013776 -0.110539 -0.001893 ---------------------------------------- Tot -0.029245 0.052312 -1.211538 ---------------------------------------- Max 0.735809 Res 0.097635 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.110539 constrained Stress-tensor-Voigt (kbar): -19.44 -18.90 -9.13 0.03 -0.47 -0.00 (Free)E + p*V (eV/cell) -117928.9574 Target enthalpy (eV/cell) -117981.3035 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.760 1.815 -0.021 1.737 1.745 1.736 -0.096 -0.084 -0.101 0.007 0.004 0.004 0.006 0.008 2 6.749 1.846 -0.027 1.662 1.905 1.623 -0.078 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 3 6.742 1.846 -0.026 1.644 1.898 1.642 -0.075 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 4 6.750 1.864 -0.033 1.633 1.867 1.670 -0.077 -0.132 -0.074 0.006 0.007 0.006 0.007 0.006 5 6.742 1.846 -0.026 1.644 1.898 1.641 -0.075 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 6 6.749 1.864 -0.033 1.633 1.866 1.670 -0.077 -0.132 -0.074 0.006 0.007 0.006 0.007 0.006 7 6.759 1.845 -0.027 1.627 1.925 1.656 -0.076 -0.143 -0.075 0.007 0.006 0.004 0.006 0.006 8 6.740 1.846 -0.026 1.635 1.890 1.651 -0.076 -0.135 -0.076 0.007 0.006 0.004 0.006 0.007 9 6.759 1.815 -0.021 1.737 1.745 1.735 -0.096 -0.084 -0.101 0.007 0.004 0.004 0.006 0.008 10 6.750 1.846 -0.027 1.662 1.906 1.624 -0.078 -0.139 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.749 1.863 -0.033 1.662 1.877 1.632 -0.072 -0.134 -0.078 0.006 0.006 0.005 0.007 0.007 12 6.771 1.818 -0.023 1.750 1.744 1.740 -0.108 -0.085 -0.095 0.009 0.007 0.004 0.004 0.006 25 6.793 1.859 -0.040 1.759 1.740 1.746 -0.101 -0.105 -0.097 0.006 0.007 0.006 0.007 0.006 26 6.796 1.859 -0.040 1.749 1.754 1.748 -0.100 -0.108 -0.100 0.006 0.008 0.005 0.008 0.007 27 6.794 1.859 -0.040 1.759 1.741 1.746 -0.101 -0.105 -0.097 0.006 0.007 0.006 0.007 0.006 28 6.794 1.859 -0.040 1.748 1.754 1.748 -0.099 -0.107 -0.100 0.006 0.007 0.005 0.008 0.007 29 6.832 1.859 -0.046 1.785 1.747 1.771 -0.111 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.797 1.858 -0.040 1.756 1.740 1.756 -0.099 -0.105 -0.102 0.006 0.007 0.006 0.008 0.007 31 6.788 1.859 -0.039 1.746 1.752 1.739 -0.099 -0.107 -0.096 0.006 0.007 0.005 0.007 0.006 32 6.821 1.860 -0.045 1.774 1.738 1.774 -0.107 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.788 1.859 -0.039 1.746 1.752 1.739 -0.099 -0.107 -0.096 0.006 0.007 0.005 0.007 0.006 34 6.822 1.860 -0.045 1.774 1.739 1.774 -0.107 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 35 6.796 1.860 -0.041 1.746 1.750 1.753 -0.099 -0.108 -0.100 0.006 0.008 0.005 0.007 0.006 36 6.796 1.860 -0.041 1.742 1.756 1.749 -0.099 -0.108 -0.098 0.006 0.008 0.006 0.007 0.006 49 6.809 1.855 -0.040 1.758 1.753 1.759 -0.101 -0.104 -0.102 0.007 0.007 0.006 0.007 0.006 50 6.819 1.855 -0.041 1.769 1.752 1.763 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.828 1.854 -0.042 1.771 1.759 1.768 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.816 1.855 -0.041 1.767 1.752 1.761 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.829 1.854 -0.042 1.772 1.760 1.768 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.817 1.855 -0.041 1.767 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.811 1.856 -0.041 1.756 1.756 1.760 -0.101 -0.108 -0.101 0.007 0.008 0.006 0.008 0.007 56 6.826 1.856 -0.043 1.767 1.761 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.811 1.856 -0.041 1.757 1.755 1.761 -0.101 -0.107 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.825 1.856 -0.043 1.767 1.759 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.824 1.856 -0.043 1.766 1.761 1.765 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.831 1.855 -0.043 1.768 1.763 1.771 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.765 1.749 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.156 0.361 0.221 1.969 1.980 1.970 1.981 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.229 0.213 14 11.135 0.307 0.260 1.955 1.973 1.963 1.972 1.951 0.010 0.009 0.011 0.010 0.011 0.232 0.238 0.235 15 11.156 0.361 0.221 1.969 1.980 1.970 1.981 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.229 0.213 16 11.136 0.308 0.259 1.955 1.973 1.963 1.972 1.951 0.010 0.009 0.011 0.010 0.011 0.231 0.237 0.235 17 11.145 0.300 0.293 1.979 1.968 1.969 1.982 1.968 0.006 0.007 0.009 0.006 0.004 0.223 0.231 0.200 18 11.145 0.337 0.234 1.957 1.981 1.969 1.977 1.969 0.008 0.006 0.010 0.008 0.009 0.204 0.233 0.243 19 11.145 0.329 0.246 1.949 1.975 1.965 1.976 1.960 0.010 0.009 0.011 0.008 0.011 0.233 0.234 0.229 20 11.154 0.298 0.298 1.971 1.977 1.968 1.971 1.977 0.004 0.007 0.009 0.007 0.006 0.208 0.232 0.220 21 11.145 0.329 0.246 1.949 1.975 1.965 1.976 1.960 0.010 0.009 0.011 0.008 0.011 0.233 0.234 0.229 22 11.153 0.297 0.299 1.971 1.977 1.968 1.971 1.976 0.004 0.007 0.009 0.007 0.006 0.208 0.232 0.220 23 11.131 0.318 0.249 1.955 1.974 1.960 1.973 1.955 0.011 0.009 0.011 0.009 0.011 0.230 0.235 0.231 24 11.162 0.327 0.251 1.965 1.974 1.970 1.977 1.950 0.009 0.008 0.010 0.007 0.009 0.234 0.236 0.236 37 11.207 0.395 0.207 1.977 1.979 1.975 1.978 1.972 0.006 0.005 0.008 0.006 0.006 0.232 0.226 0.235 38 11.180 0.367 0.218 1.973 1.979 1.972 1.979 1.974 0.006 0.006 0.008 0.005 0.006 0.233 0.224 0.229 39 11.169 0.336 0.235 1.976 1.979 1.973 1.979 1.974 0.005 0.005 0.007 0.005 0.006 0.229 0.228 0.231 40 11.192 0.378 0.214 1.973 1.979 1.972 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.235 0.225 0.230 41 11.169 0.337 0.235 1.976 1.979 1.973 1.979 1.974 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 42 11.191 0.378 0.214 1.973 1.979 1.973 1.979 1.975 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.230 43 11.200 0.391 0.208 1.974 1.978 1.974 1.979 1.976 0.006 0.005 0.008 0.005 0.006 0.230 0.223 0.236 44 11.184 0.345 0.236 1.975 1.978 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.230 0.233 45 11.185 0.350 0.232 1.975 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.006 0.006 0.228 0.229 0.238 46 11.168 0.336 0.235 1.975 1.978 1.973 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.231 0.227 0.229 47 11.199 0.388 0.210 1.974 1.978 1.974 1.979 1.976 0.006 0.005 0.008 0.005 0.006 0.230 0.224 0.236 48 11.184 0.343 0.236 1.975 1.978 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.234 0.230 0.233 61 11.166 0.329 0.237 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.227 0.232 62 11.175 0.327 0.241 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.233 0.233 63 11.169 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 64 11.160 0.318 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.227 0.232 65 11.170 0.328 0.238 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 66 11.161 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.227 0.232 67 11.167 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.227 0.229 68 11.177 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.230 0.231 69 11.179 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.231 0.230 70 11.172 0.342 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 71 11.179 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.231 0.230 72 11.172 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.041 0.505 0.035 0.205 0.232 0.210 0.112 0.073 0.112 0.138 0.103 0.072 0.105 0.140 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 424 MB siesta: ============================== Begin CG move = 62 ============================== outcoor: Atomic coordinates (fractional): 0.46552728 0.42653398 0.38038908 1 1 O 0.48352527 0.91157929 0.37658589 1 2 O 0.98703943 0.16942461 0.37618400 1 3 O 0.98233496 0.67259214 0.37951853 1 4 O 0.64835848 0.16943915 0.37620364 1 5 O 0.65302295 0.67269385 0.37941100 1 6 O 0.81776583 0.42214426 0.37888057 1 7 O 0.81754211 0.92273177 0.37431587 1 8 O 0.16998741 0.42652961 0.38041517 1 9 O 0.15211754 0.91165968 0.37665538 1 10 O 0.31775930 0.15878360 0.37924588 1 11 O 0.31775683 0.64693291 0.38036888 1 12 O 0.65128763 0.33796182 0.36966826 2 13 Zn 0.65270524 0.83637073 0.36607805 2 14 Zn 0.98417810 0.33797077 0.36966246 2 15 Zn 0.98272490 0.83649274 0.36636004 2 16 Zn 0.31772550 0.30847775 0.36153247 2 17 Zn 0.31771719 0.82843204 0.36792214 2 18 Zn 0.48510139 0.07863945 0.36750626 2 19 Zn 0.50640515 0.59734430 0.36085679 2 20 Zn 0.15035341 0.07864109 0.36750869 2 21 Zn 0.12892389 0.59731193 0.36096208 2 22 Zn 0.81765286 0.08961071 0.36565182 2 23 Zn 0.81770141 0.58831302 0.36832797 2 24 Zn 0.64798843 0.33574366 0.32565597 1 25 O 0.65138891 0.82879868 0.32276217 1 26 O 0.98745792 0.33579445 0.32564967 1 27 O 0.98413970 0.82885809 0.32291280 1 28 O 0.31771315 0.32980810 0.32145945 1 29 O 0.31765885 0.82888224 0.32463895 1 30 O 0.48458245 0.08230406 0.32304132 1 31 O 0.48463330 0.58356663 0.32067323 1 32 O 0.15088395 0.08224953 0.32304398 1 33 O 0.15136547 0.58321830 0.32081812 1 34 O 0.81763321 0.08589002 0.32208034 1 35 O 0.81804136 0.58060432 0.32412751 1 36 O 0.81771055 0.41253675 0.31086315 2 37 Zn 0.81783507 0.91666385 0.30965675 2 38 Zn 0.14959854 0.41295412 0.30884362 2 39 Zn 0.15110972 0.91363396 0.30983418 2 40 Zn 0.48585159 0.41299845 0.30885788 2 41 Zn 0.48422327 0.91363462 0.30982725 2 42 Zn 0.64975379 0.17057265 0.30936309 2 43 Zn 0.65923264 0.66394638 0.30763253 2 44 Zn 0.31769959 0.16050354 0.30780601 2 45 Zn 0.31777045 0.67018413 0.30740511 2 46 Zn 0.98566572 0.17055118 0.30943943 2 47 Zn 0.97742915 0.66393111 0.30779143 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31784235 0.50002723 0.39197499 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 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 -7.2599 D Electric field for dipole correction = 0.000000 0.000000 0.002007 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.2283 -117981.2310 -117981.3068 0.0142 -5.0670 Dipole moment in unit cell = 0.0000 0.0000 -7.1299 D Electric field for dipole correction = 0.000000 0.000000 0.001971 Ry/Bohr/e siesta: 2 -117981.2294 -117981.2296 -117981.3053 0.0150 -5.0790 Dipole moment in unit cell = 0.0000 0.0000 -7.2476 D Electric field for dipole correction = 0.000000 0.000000 0.002003 Ry/Bohr/e siesta: 3 -117981.2282 -117981.2307 -117981.3093 0.0123 -5.0682 Dipole moment in unit cell = 0.0000 0.0000 -7.2453 D Electric field for dipole correction = 0.000000 0.000000 0.002003 Ry/Bohr/e siesta: 4 -117981.2282 -117981.2302 -117981.3062 0.0096 -5.0684 Dipole moment in unit cell = 0.0000 0.0000 -7.2606 D Electric field for dipole correction = 0.000000 0.000000 0.002007 Ry/Bohr/e siesta: 5 -117981.2284 -117981.2289 -117981.3050 0.0041 -5.0668 Dipole moment in unit cell = 0.0000 0.0000 -7.2465 D Electric field for dipole correction = 0.000000 0.000000 0.002003 Ry/Bohr/e siesta: 6 -117981.2282 -117981.2285 -117981.3041 0.0010 -5.0681 Dipole moment in unit cell = 0.0000 0.0000 -7.2468 D Electric field for dipole correction = 0.000000 0.000000 0.002003 Ry/Bohr/e siesta: 7 -117981.2282 -117981.2284 -117981.3045 0.0005 -5.0680 Dipole moment in unit cell = 0.0000 0.0000 -7.2539 D Electric field for dipole correction = 0.000000 0.000000 0.002005 Ry/Bohr/e siesta: E_KS(eV) = -117981.2283 siesta: Atomic forces (eV/Ang): 1 -0.011200 0.021224 0.005400 2 -0.009238 0.010077 0.003552 3 0.019742 -0.004848 0.000075 4 0.024441 -0.009890 0.001008 5 -0.021265 -0.000161 0.000965 6 -0.029599 -0.017746 -0.008814 7 -0.006748 -0.017880 0.014382 8 0.004785 -0.018778 0.004504 9 0.024763 0.024179 0.012911 10 0.003072 0.011117 0.013530 11 -0.005767 0.000929 0.013656 12 0.001992 0.095222 -0.022436 13 -0.006342 0.008476 -0.001613 14 -0.007485 0.011859 -0.012908 15 0.009187 0.005302 -0.001884 16 0.006461 0.004717 -0.012158 17 -0.002901 -0.009836 0.016802 18 0.005005 -0.000295 0.014912 19 -0.023184 -0.013622 -0.005185 20 0.014152 0.002883 -0.002674 21 0.022567 -0.010410 -0.009351 22 -0.008652 0.000749 0.003769 23 0.003624 0.018571 -0.013294 24 0.001273 -0.007437 0.010606 25 -0.001383 0.009546 0.005359 26 0.017333 0.007910 -0.013380 27 0.002285 0.011660 0.017115 28 -0.019477 0.011021 -0.000168 29 0.003765 0.020591 -0.008375 30 0.004189 0.009735 -0.000654 31 0.004193 -0.001015 0.009049 32 0.005042 0.000217 -0.005087 33 -0.000673 0.000767 0.020491 34 -0.006148 0.003757 -0.006138 35 -0.000619 0.030024 0.003357 36 -0.007037 -0.003268 0.003366 37 0.001801 0.007755 -0.006214 38 -0.003945 0.078123 0.002360 39 0.002400 0.002547 0.016695 40 -0.004212 -0.012204 -0.005507 41 -0.003654 0.006691 0.020139 42 0.003242 -0.008148 -0.004563 43 0.001394 0.004294 0.009386 44 -0.028735 -0.001233 0.008681 45 0.001667 -0.009489 -0.020924 46 -0.001824 0.005591 0.009984 47 -0.001879 0.009229 0.007850 48 -0.012086 0.003320 -0.005155 49 -0.002031 -0.011297 0.735759 50 0.000561 -0.048080 0.258955 51 -0.000677 0.000539 0.110323 52 0.066992 -0.049807 0.396034 53 0.001678 -0.004376 0.107713 54 -0.066045 -0.055809 0.389336 55 -0.052281 0.124542 0.590092 56 0.047185 -0.017814 0.173865 57 0.046528 0.119186 0.524160 58 -0.043854 -0.029523 0.125263 59 -0.001229 0.022089 0.190926 60 -0.002760 0.036013 0.034858 61 -0.012613 0.031934 0.157342 62 -0.004014 -0.071222 -0.048848 63 0.078239 0.009962 0.070194 64 0.019527 -0.001040 0.026161 65 -0.056993 0.004843 0.076053 66 -0.004752 -0.002246 0.028105 67 -0.001166 -0.046626 -0.099254 68 -0.001784 0.062865 -0.141972 69 -0.056635 -0.072018 -0.108027 70 -0.018619 0.061162 -0.052909 71 0.061624 -0.069644 -0.115607 72 0.022581 0.068241 -0.057693 73 0.001462 0.001224 -0.053397 74 -0.000615 0.015435 -0.017432 75 -0.005024 0.002551 -0.035490 76 -0.000254 0.014077 0.005886 77 0.007973 0.002247 -0.039696 78 0.006196 0.011584 -0.004151 79 0.000298 0.008594 0.023990 80 0.000513 -0.013467 0.011699 81 0.007826 0.015951 -0.010100 82 0.005265 -0.014137 0.013184 83 -0.005441 0.016103 -0.004987 84 -0.004403 -0.016551 0.020575 85 -0.004917 0.035382 0.101067 86 -0.003987 0.039070 0.077929 87 -0.002010 0.034356 0.093382 88 -0.003932 0.042780 0.079236 89 0.004793 0.033814 0.108439 90 0.004913 0.038466 0.083464 91 -0.008618 -0.026649 -0.102732 92 -0.000933 -0.011883 -0.107718 93 0.000436 -0.028354 -0.099133 94 0.001148 -0.008695 -0.104307 95 0.007277 -0.029530 -0.110796 96 -0.000732 -0.006692 -0.104757 97 0.000239 0.023689 0.155546 98 0.001062 0.019545 0.160000 99 0.001248 0.022857 0.152359 100 0.001403 0.020804 0.158961 101 -0.000930 0.021690 0.152018 102 -0.000815 0.020206 0.159507 103 0.002116 -0.014991 0.013249 104 0.002112 -0.020974 0.015161 105 -0.003016 -0.014662 0.014946 106 -0.001347 -0.019210 0.013513 107 0.001282 -0.013639 0.016040 108 0.000419 -0.018435 0.017143 109 0.001552 -0.170297 -0.168219 110 0.000858 -0.169405 -0.172195 111 -0.001562 -0.169330 -0.168532 112 -0.000904 -0.168793 -0.171707 113 -0.001057 -0.168205 -0.168367 114 -0.000876 -0.170616 -0.171312 115 -0.001804 0.067862 -0.202022 116 -0.001781 0.071558 -0.203442 117 0.001033 0.067461 -0.200774 118 -0.000100 0.069812 -0.204413 119 0.000469 0.065637 -0.204639 120 0.000010 0.071127 -0.203199 121 -0.000587 0.067549 -0.342585 122 -0.000433 0.066053 -0.339405 123 0.000018 0.068425 -0.337554 124 0.000261 0.067068 -0.336276 125 0.000419 0.066916 -0.350514 126 0.000365 0.064741 -0.350749 127 -0.000083 -0.029806 -0.204729 128 -0.000021 -0.030507 -0.206959 129 0.000040 -0.030679 -0.209704 130 -0.000044 -0.030983 -0.209142 131 0.000057 -0.028684 -0.196426 132 -0.000002 -0.028889 -0.195350 133 -0.012157 -0.100397 0.001585 ---------------------------------------- Tot -0.021535 0.053871 -1.209778 ---------------------------------------- Max 0.735759 Res 0.097547 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.100397 constrained Stress-tensor-Voigt (kbar): -19.45 -18.90 -9.14 0.03 -0.47 -0.00 (Free)E + p*V (eV/cell) -117928.9317 Target enthalpy (eV/cell) -117981.3043 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.760 1.815 -0.021 1.737 1.745 1.736 -0.096 -0.084 -0.101 0.007 0.004 0.004 0.006 0.008 2 6.749 1.846 -0.027 1.662 1.905 1.623 -0.078 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 3 6.742 1.846 -0.026 1.644 1.898 1.642 -0.075 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 4 6.750 1.864 -0.033 1.633 1.867 1.670 -0.077 -0.132 -0.074 0.006 0.007 0.006 0.007 0.006 5 6.742 1.846 -0.026 1.644 1.898 1.641 -0.075 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 6 6.749 1.864 -0.033 1.633 1.866 1.670 -0.077 -0.132 -0.074 0.006 0.007 0.006 0.007 0.006 7 6.759 1.845 -0.027 1.627 1.925 1.655 -0.076 -0.143 -0.075 0.007 0.006 0.004 0.006 0.006 8 6.740 1.846 -0.026 1.635 1.890 1.651 -0.076 -0.135 -0.076 0.007 0.006 0.004 0.006 0.007 9 6.759 1.815 -0.021 1.737 1.745 1.735 -0.096 -0.084 -0.101 0.007 0.004 0.004 0.006 0.008 10 6.750 1.846 -0.027 1.662 1.906 1.624 -0.078 -0.139 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.749 1.863 -0.033 1.662 1.877 1.632 -0.072 -0.134 -0.078 0.006 0.006 0.005 0.007 0.007 12 6.771 1.818 -0.023 1.750 1.744 1.740 -0.108 -0.085 -0.095 0.009 0.007 0.004 0.004 0.006 25 6.793 1.859 -0.040 1.759 1.740 1.746 -0.101 -0.105 -0.097 0.006 0.007 0.006 0.007 0.006 26 6.796 1.859 -0.040 1.749 1.754 1.748 -0.100 -0.108 -0.100 0.006 0.008 0.005 0.008 0.007 27 6.794 1.859 -0.040 1.759 1.741 1.746 -0.101 -0.105 -0.097 0.006 0.007 0.006 0.007 0.006 28 6.794 1.859 -0.040 1.748 1.754 1.748 -0.099 -0.107 -0.100 0.006 0.007 0.005 0.008 0.007 29 6.832 1.859 -0.046 1.785 1.747 1.771 -0.111 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.797 1.858 -0.040 1.756 1.740 1.756 -0.099 -0.105 -0.102 0.006 0.007 0.006 0.008 0.007 31 6.788 1.859 -0.039 1.746 1.752 1.739 -0.098 -0.107 -0.096 0.006 0.007 0.005 0.007 0.006 32 6.821 1.860 -0.045 1.774 1.738 1.774 -0.107 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.788 1.859 -0.039 1.746 1.752 1.740 -0.099 -0.107 -0.096 0.006 0.007 0.005 0.007 0.006 34 6.821 1.860 -0.045 1.774 1.739 1.774 -0.107 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 35 6.796 1.860 -0.041 1.746 1.750 1.753 -0.099 -0.108 -0.100 0.006 0.008 0.005 0.007 0.006 36 6.796 1.860 -0.041 1.742 1.756 1.749 -0.099 -0.108 -0.098 0.006 0.008 0.006 0.007 0.006 49 6.809 1.855 -0.040 1.758 1.753 1.759 -0.101 -0.105 -0.102 0.007 0.007 0.006 0.007 0.006 50 6.819 1.855 -0.041 1.769 1.752 1.763 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.828 1.854 -0.042 1.771 1.759 1.768 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.817 1.855 -0.041 1.767 1.752 1.761 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.829 1.854 -0.042 1.772 1.760 1.768 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.817 1.855 -0.041 1.767 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.811 1.856 -0.041 1.756 1.756 1.760 -0.101 -0.108 -0.101 0.007 0.008 0.006 0.008 0.007 56 6.826 1.856 -0.043 1.767 1.761 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.811 1.856 -0.041 1.757 1.755 1.761 -0.101 -0.107 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.825 1.856 -0.043 1.767 1.759 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.824 1.856 -0.043 1.766 1.761 1.765 -0.105 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 60 6.831 1.855 -0.043 1.768 1.763 1.771 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.765 1.749 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.156 0.361 0.221 1.969 1.980 1.970 1.981 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.229 0.213 14 11.136 0.307 0.260 1.955 1.973 1.963 1.972 1.951 0.010 0.009 0.011 0.010 0.011 0.232 0.238 0.235 15 11.156 0.361 0.221 1.969 1.980 1.970 1.981 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.229 0.213 16 11.136 0.308 0.259 1.955 1.973 1.963 1.972 1.951 0.010 0.009 0.011 0.010 0.011 0.231 0.237 0.235 17 11.145 0.300 0.294 1.979 1.968 1.969 1.982 1.968 0.006 0.007 0.009 0.006 0.004 0.223 0.231 0.200 18 11.145 0.337 0.234 1.957 1.981 1.969 1.977 1.969 0.008 0.006 0.010 0.008 0.009 0.204 0.233 0.243 19 11.145 0.329 0.246 1.949 1.975 1.965 1.976 1.960 0.010 0.009 0.011 0.008 0.011 0.233 0.234 0.229 20 11.153 0.298 0.298 1.971 1.977 1.968 1.971 1.977 0.004 0.007 0.009 0.007 0.006 0.208 0.232 0.220 21 11.145 0.329 0.246 1.949 1.975 1.965 1.976 1.960 0.010 0.009 0.011 0.008 0.011 0.233 0.234 0.229 22 11.153 0.297 0.299 1.971 1.977 1.968 1.971 1.976 0.004 0.007 0.009 0.007 0.006 0.208 0.232 0.220 23 11.131 0.318 0.249 1.955 1.974 1.960 1.973 1.955 0.011 0.009 0.011 0.009 0.011 0.231 0.235 0.231 24 11.162 0.327 0.251 1.965 1.974 1.970 1.977 1.950 0.009 0.008 0.010 0.007 0.009 0.234 0.236 0.236 37 11.207 0.395 0.207 1.977 1.979 1.975 1.978 1.972 0.006 0.005 0.008 0.006 0.006 0.232 0.226 0.235 38 11.180 0.367 0.218 1.973 1.979 1.972 1.979 1.974 0.006 0.006 0.008 0.005 0.006 0.233 0.224 0.229 39 11.169 0.336 0.235 1.976 1.979 1.973 1.979 1.974 0.005 0.005 0.007 0.005 0.006 0.229 0.228 0.231 40 11.192 0.378 0.214 1.973 1.979 1.972 1.978 1.975 0.006 0.006 0.008 0.005 0.006 0.235 0.225 0.230 41 11.169 0.337 0.235 1.976 1.979 1.973 1.979 1.974 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 42 11.191 0.378 0.214 1.973 1.979 1.973 1.979 1.975 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.230 43 11.200 0.391 0.208 1.974 1.978 1.974 1.979 1.976 0.006 0.005 0.008 0.005 0.006 0.230 0.223 0.236 44 11.184 0.345 0.236 1.975 1.978 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.230 0.233 45 11.185 0.350 0.232 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.006 0.006 0.228 0.229 0.238 46 11.168 0.336 0.235 1.975 1.978 1.973 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.231 0.227 0.229 47 11.199 0.388 0.210 1.974 1.978 1.974 1.979 1.976 0.006 0.005 0.008 0.005 0.006 0.230 0.224 0.236 48 11.184 0.343 0.236 1.975 1.978 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.234 0.230 0.233 61 11.166 0.329 0.237 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.227 0.232 62 11.175 0.327 0.241 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.232 0.233 63 11.169 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.232 64 11.160 0.318 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.227 0.232 65 11.169 0.328 0.238 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 66 11.161 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.227 0.232 67 11.167 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.227 0.229 68 11.177 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.230 0.231 69 11.179 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.231 0.230 70 11.172 0.342 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 71 11.179 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.231 0.230 72 11.172 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.229 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.041 0.505 0.035 0.205 0.232 0.210 0.112 0.073 0.112 0.138 0.103 0.072 0.105 0.140 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 24. Mean atomic displacement = 0.0033 * Maximum dynamic memory allocated = 425 MB siesta: ============================== Begin CG move = 63 ============================== outcoor: Atomic coordinates (fractional): 0.46555337 0.42662386 0.38040621 1 1 O 0.48358112 0.91154789 0.37662528 1 2 O 0.98698565 0.16940841 0.37624064 1 3 O 0.98231014 0.67259271 0.37951129 1 4 O 0.64838391 0.16943842 0.37626221 1 5 O 0.65303565 0.67269441 0.37937284 1 6 O 0.81772380 0.42207916 0.37893160 1 7 O 0.81752615 0.92274412 0.37432837 1 8 O 0.17003814 0.42662189 0.38043833 1 9 O 0.15209127 0.91163407 0.37671011 1 10 O 0.31780307 0.15921003 0.37931110 1 11 O 0.31775163 0.64720667 0.38037029 1 12 O 0.65113062 0.33800398 0.36969854 2 13 Zn 0.65270615 0.83642086 0.36602228 2 14 Zn 0.98429714 0.33800113 0.36970344 2 15 Zn 0.98272533 0.83652024 0.36634044 2 16 Zn 0.31772405 0.30857932 0.36151013 2 17 Zn 0.31773074 0.82849595 0.36793596 2 18 Zn 0.48499876 0.07869498 0.36753049 2 19 Zn 0.50631386 0.59728135 0.36084263 2 20 Zn 0.15048423 0.07867055 0.36756608 2 21 Zn 0.12895801 0.59725956 0.36095751 2 22 Zn 0.81761724 0.08972191 0.36566053 2 23 Zn 0.81772513 0.58831882 0.36840231 2 24 Zn 0.64801196 0.33583417 0.32566910 1 25 O 0.65158707 0.82892717 0.32274202 1 26 O 0.98742940 0.33586543 0.32566433 1 27 O 0.98397484 0.82895923 0.32291254 1 28 O 0.31775039 0.32998007 0.32141260 1 29 O 0.31766849 0.82889367 0.32463705 1 30 O 0.48472296 0.08228600 0.32313526 1 31 O 0.48473501 0.58363357 0.32063883 1 32 O 0.15077224 0.08224017 0.32315572 1 33 O 0.15132055 0.58324971 0.32079560 1 34 O 0.81763567 0.08626320 0.32211320 1 35 O 0.81801517 0.58043796 0.32416813 1 36 O 0.81769906 0.41255983 0.31081303 2 37 Zn 0.81786346 0.91758818 0.30966531 2 38 Zn 0.14954376 0.41299301 0.30885445 2 39 Zn 0.15106975 0.91362564 0.30985374 2 40 Zn 0.48593826 0.41302789 0.30886323 2 41 Zn 0.48423281 0.91362863 0.30984166 2 42 Zn 0.64972500 0.17072735 0.30937444 2 43 Zn 0.65931949 0.66398624 0.30765656 2 44 Zn 0.31769722 0.16040232 0.30786559 2 45 Zn 0.31779436 0.67014632 0.30742145 2 46 Zn 0.98570518 0.17072487 0.30944761 2 47 Zn 0.97708836 0.66397921 0.30779960 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31783066 0.49983651 0.39204539 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 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 -7.1730 D Electric field for dipole correction = 0.000000 0.000000 0.001983 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.2303 -117981.1854 -117981.2614 0.0237 -5.0745 Dipole moment in unit cell = 0.0000 0.0000 -8.9482 D Electric field for dipole correction = 0.000000 0.000000 0.002473 Ry/Bohr/e siesta: 2 -117981.4217 -117981.1922 -117981.2694 0.2767 -4.7962 Dipole moment in unit cell = 0.0000 0.0000 -7.3193 D Electric field for dipole correction = 0.000000 0.000000 0.002023 Ry/Bohr/e siesta: 3 -117981.2311 -117981.1876 -117981.2679 0.0216 -5.0586 Dipole moment in unit cell = 0.0000 0.0000 -7.3031 D Electric field for dipole correction = 0.000000 0.000000 0.002019 Ry/Bohr/e siesta: 4 -117981.2307 -117981.1879 -117981.2628 0.0215 -5.0604 Dipole moment in unit cell = 0.0000 0.0000 -7.2774 D Electric field for dipole correction = 0.000000 0.000000 0.002011 Ry/Bohr/e siesta: 5 -117981.2298 -117981.1967 -117981.2718 0.0169 -5.0620 Dipole moment in unit cell = 0.0000 0.0000 -7.2685 D Electric field for dipole correction = 0.000000 0.000000 0.002009 Ry/Bohr/e siesta: 6 -117981.2297 -117981.1983 -117981.2744 0.0161 -5.0631 Dipole moment in unit cell = 0.0000 0.0000 -7.3562 D Electric field for dipole correction = 0.000000 0.000000 0.002033 Ry/Bohr/e siesta: 7 -117981.2321 -117981.2201 -117981.2962 0.0105 -5.0547 Dipole moment in unit cell = 0.0000 0.0000 -7.3370 D Electric field for dipole correction = 0.000000 0.000000 0.002028 Ry/Bohr/e siesta: 8 -117981.2315 -117981.2210 -117981.2947 0.0078 -5.0573 Dipole moment in unit cell = 0.0000 0.0000 -7.2617 D Electric field for dipole correction = 0.000000 0.000000 0.002007 Ry/Bohr/e siesta: 9 -117981.2297 -117981.2260 -117981.3001 0.0026 -5.0670 Dipole moment in unit cell = 0.0000 0.0000 -7.2530 D Electric field for dipole correction = 0.000000 0.000000 0.002005 Ry/Bohr/e siesta: 10 -117981.2296 -117981.2276 -117981.3036 0.0030 -5.0678 Dipole moment in unit cell = 0.0000 0.0000 -7.2543 D Electric field for dipole correction = 0.000000 0.000000 0.002005 Ry/Bohr/e siesta: 11 -117981.2296 -117981.2278 -117981.3039 0.0009 -5.0676 Dipole moment in unit cell = 0.0000 0.0000 -7.2474 D Electric field for dipole correction = 0.000000 0.000000 0.002003 Ry/Bohr/e siesta: 12 -117981.2296 -117981.2285 -117981.3045 0.0009 -5.0676 Dipole moment in unit cell = 0.0000 0.0000 -7.2480 D Electric field for dipole correction = 0.000000 0.000000 0.002003 Ry/Bohr/e siesta: 13 -117981.2297 -117981.2285 -117981.3046 0.0007 -5.0675 Dipole moment in unit cell = 0.0000 0.0000 -7.2499 D Electric field for dipole correction = 0.000000 0.000000 0.002004 Ry/Bohr/e siesta: 14 -117981.2296 -117981.2287 -117981.3048 0.0004 -5.0670 Dipole moment in unit cell = 0.0000 0.0000 -7.2497 D Electric field for dipole correction = 0.000000 0.000000 0.002004 Ry/Bohr/e siesta: E_KS(eV) = -117981.2288 siesta: Atomic forces (eV/Ang): 1 -0.011445 0.018166 0.004586 2 -0.008631 0.021765 -0.000917 3 0.031025 0.002269 -0.009657 4 0.039170 -0.005697 -0.001364 5 -0.031012 0.007617 -0.009048 6 -0.041908 -0.009476 -0.014756 7 -0.001058 -0.016854 0.013508 8 0.005935 -0.010490 -0.001512 9 0.007459 0.011681 0.007614 10 0.002448 0.016750 0.010221 11 -0.008571 -0.023787 0.020816 12 0.002389 -0.017807 0.004497 13 0.019298 -0.003594 -0.011411 14 -0.008528 0.003403 -0.000727 15 -0.015717 -0.003225 -0.015514 16 0.008034 0.000338 -0.013243 17 -0.001923 -0.001068 -0.001193 18 0.002233 -0.004640 0.010234 19 -0.011766 -0.023496 0.001260 20 0.019301 0.016484 0.007707 21 0.011775 -0.009273 -0.011883 22 -0.002556 0.020704 0.003158 23 0.015600 0.002332 -0.000899 24 -0.002765 -0.028070 0.022796 25 0.000530 0.006366 0.009589 26 0.019754 0.013453 -0.021821 27 0.000971 0.012300 0.021450 28 -0.024546 0.014851 -0.008069 29 0.000801 -0.004339 0.019134 30 0.003028 0.011615 0.003544 31 -0.008789 0.004059 -0.007413 32 -0.001952 -0.000658 0.005234 33 0.008730 0.005261 0.001363 34 -0.015997 0.013392 0.000763 35 -0.000498 0.047940 0.006361 36 -0.011140 0.007229 -0.000343 37 0.007624 -0.002569 0.043933 38 -0.010714 0.108388 0.005143 39 0.000310 0.000442 0.006861 40 -0.001080 -0.006908 -0.012258 41 -0.007484 0.008257 0.011791 42 0.004745 -0.005520 -0.009380 43 -0.008190 -0.008454 0.002452 44 -0.017675 0.006646 -0.000487 45 0.000399 -0.001715 -0.027848 46 -0.004325 0.014265 -0.004175 47 0.011025 -0.010908 0.001729 48 -0.010849 0.012278 -0.004647 49 -0.001909 -0.012857 0.730320 50 0.001041 -0.041722 0.261521 51 -0.002853 -0.000623 0.111131 52 0.066211 -0.047864 0.404269 53 0.003819 -0.005211 0.107200 54 -0.065617 -0.053764 0.395833 55 -0.051557 0.124645 0.596122 56 0.048863 -0.018145 0.180059 57 0.045989 0.119179 0.530319 58 -0.045324 -0.029541 0.128760 59 -0.001337 0.018073 0.213714 60 -0.002746 0.036990 0.038580 61 -0.012813 0.031782 0.153463 62 -0.005356 -0.066624 -0.050112 63 0.075624 0.009938 0.070757 64 0.019357 -0.000299 0.028813 65 -0.054169 0.004670 0.076512 66 -0.003807 -0.002087 0.031824 67 -0.001439 -0.046718 -0.095101 68 -0.001799 0.060932 -0.139618 69 -0.051778 -0.070880 -0.109691 70 -0.019310 0.060462 -0.049611 71 0.057092 -0.068947 -0.117526 72 0.023407 0.066491 -0.053599 73 0.001495 0.001957 -0.053083 74 -0.000483 0.014684 -0.017454 75 -0.004639 0.002760 -0.035549 76 -0.000045 0.014058 0.004570 77 0.007592 0.002456 -0.039718 78 0.005750 0.011726 -0.005176 79 0.000300 0.008201 0.023233 80 0.000438 -0.012892 0.011280 81 0.007097 0.015549 -0.009568 82 0.005092 -0.013942 0.013239 83 -0.004729 0.015732 -0.004485 84 -0.004116 -0.016167 0.020434 85 -0.004669 0.035081 0.100801 86 -0.003648 0.039013 0.078272 87 -0.001984 0.034383 0.093651 88 -0.003841 0.042678 0.080071 89 0.004527 0.033508 0.108249 90 0.004500 0.038443 0.084067 91 -0.008166 -0.026334 -0.102268 92 -0.000738 -0.011988 -0.107571 93 0.000417 -0.028155 -0.099405 94 0.001073 -0.008999 -0.104191 95 0.006846 -0.029128 -0.110329 96 -0.000851 -0.006829 -0.104572 97 0.000242 0.023667 0.155359 98 0.001042 0.019596 0.159679 99 0.001201 0.022968 0.152330 100 0.001277 0.020865 0.158803 101 -0.000862 0.021773 0.151984 102 -0.000718 0.020234 0.159344 103 0.002117 -0.015082 0.013270 104 0.002136 -0.020892 0.015140 105 -0.002927 -0.014763 0.014789 106 -0.001291 -0.019181 0.013343 107 0.001166 -0.013741 0.015911 108 0.000356 -0.018402 0.017001 109 0.001485 -0.170379 -0.168255 110 0.000813 -0.169450 -0.172134 111 -0.001494 -0.169406 -0.168575 112 -0.000842 -0.168831 -0.171663 113 -0.001063 -0.168262 -0.168462 114 -0.000891 -0.170622 -0.171350 115 -0.001750 0.067866 -0.202122 116 -0.001737 0.071579 -0.203467 117 0.000969 0.067472 -0.200871 118 -0.000153 0.069828 -0.204420 119 0.000478 0.065628 -0.204640 120 0.000022 0.071137 -0.203167 121 -0.000566 0.067695 -0.342043 122 -0.000416 0.066156 -0.338864 123 0.000023 0.068581 -0.337002 124 0.000262 0.067192 -0.335727 125 0.000407 0.067052 -0.349952 126 0.000347 0.064851 -0.350197 127 -0.000081 -0.029893 -0.205403 128 -0.000020 -0.030609 -0.207629 129 0.000040 -0.030763 -0.210374 130 -0.000044 -0.031078 -0.209811 131 0.000055 -0.028771 -0.197099 132 -0.000004 -0.028990 -0.196019 133 0.000644 0.027843 -0.034385 ---------------------------------------- Tot -0.019506 0.106246 -1.201058 ---------------------------------------- Max 0.730320 Res 0.097813 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.108388 constrained Stress-tensor-Voigt (kbar): -19.40 -18.82 -9.10 0.02 -0.50 0.00 (Free)E + p*V (eV/cell) -117929.1261 Target enthalpy (eV/cell) -117981.3048 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.760 1.815 -0.021 1.738 1.744 1.736 -0.096 -0.084 -0.101 0.007 0.004 0.004 0.006 0.008 2 6.749 1.847 -0.027 1.662 1.904 1.623 -0.078 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 3 6.742 1.846 -0.026 1.644 1.898 1.641 -0.074 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 4 6.750 1.864 -0.033 1.633 1.867 1.670 -0.077 -0.132 -0.074 0.006 0.007 0.006 0.007 0.006 5 6.742 1.846 -0.026 1.644 1.898 1.641 -0.074 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 6 6.749 1.864 -0.033 1.633 1.867 1.670 -0.077 -0.132 -0.074 0.006 0.007 0.006 0.007 0.006 7 6.758 1.845 -0.027 1.626 1.925 1.655 -0.076 -0.143 -0.075 0.007 0.006 0.004 0.006 0.006 8 6.739 1.846 -0.025 1.635 1.889 1.651 -0.076 -0.134 -0.076 0.007 0.006 0.004 0.006 0.007 9 6.760 1.815 -0.021 1.738 1.744 1.736 -0.096 -0.084 -0.101 0.007 0.004 0.004 0.006 0.008 10 6.750 1.846 -0.027 1.662 1.905 1.624 -0.078 -0.139 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.749 1.863 -0.033 1.661 1.877 1.632 -0.071 -0.134 -0.079 0.006 0.006 0.005 0.007 0.007 12 6.768 1.818 -0.023 1.746 1.744 1.740 -0.107 -0.085 -0.095 0.008 0.007 0.004 0.004 0.006 25 6.793 1.859 -0.040 1.759 1.740 1.746 -0.101 -0.105 -0.097 0.006 0.007 0.006 0.007 0.006 26 6.796 1.859 -0.040 1.748 1.754 1.749 -0.100 -0.107 -0.100 0.006 0.008 0.005 0.008 0.007 27 6.794 1.859 -0.040 1.759 1.740 1.746 -0.101 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.794 1.859 -0.040 1.747 1.753 1.748 -0.099 -0.107 -0.100 0.006 0.007 0.005 0.008 0.007 29 6.832 1.859 -0.046 1.785 1.747 1.771 -0.111 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.797 1.858 -0.040 1.756 1.740 1.756 -0.099 -0.105 -0.102 0.006 0.007 0.006 0.008 0.007 31 6.788 1.859 -0.039 1.746 1.751 1.740 -0.099 -0.107 -0.096 0.006 0.007 0.005 0.007 0.006 32 6.821 1.860 -0.045 1.774 1.738 1.774 -0.107 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.788 1.859 -0.039 1.746 1.751 1.740 -0.099 -0.107 -0.096 0.006 0.007 0.005 0.007 0.006 34 6.821 1.860 -0.045 1.774 1.739 1.774 -0.107 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 35 6.798 1.860 -0.041 1.746 1.752 1.754 -0.099 -0.108 -0.100 0.006 0.008 0.005 0.008 0.006 36 6.796 1.860 -0.041 1.742 1.756 1.749 -0.099 -0.107 -0.098 0.006 0.008 0.006 0.007 0.006 49 6.809 1.855 -0.040 1.758 1.752 1.759 -0.101 -0.104 -0.102 0.007 0.007 0.006 0.007 0.006 50 6.819 1.855 -0.041 1.769 1.752 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.828 1.854 -0.042 1.771 1.760 1.768 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.816 1.855 -0.041 1.767 1.752 1.761 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.829 1.854 -0.042 1.771 1.760 1.768 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.817 1.855 -0.041 1.767 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.811 1.856 -0.041 1.756 1.756 1.760 -0.101 -0.108 -0.101 0.007 0.008 0.006 0.008 0.007 56 6.825 1.856 -0.043 1.767 1.761 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.811 1.856 -0.041 1.757 1.755 1.761 -0.101 -0.107 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.825 1.856 -0.043 1.767 1.759 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.824 1.856 -0.043 1.766 1.761 1.765 -0.105 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 60 6.831 1.855 -0.043 1.768 1.763 1.771 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.765 1.749 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.156 0.361 0.220 1.969 1.980 1.970 1.981 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.229 0.213 14 11.136 0.307 0.260 1.955 1.973 1.963 1.972 1.951 0.010 0.009 0.011 0.010 0.011 0.232 0.238 0.235 15 11.156 0.362 0.220 1.969 1.980 1.970 1.981 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.229 0.213 16 11.136 0.309 0.259 1.955 1.973 1.963 1.972 1.951 0.010 0.009 0.011 0.010 0.011 0.231 0.237 0.235 17 11.146 0.300 0.294 1.979 1.968 1.969 1.982 1.968 0.006 0.007 0.009 0.006 0.004 0.223 0.231 0.200 18 11.145 0.337 0.234 1.957 1.981 1.969 1.977 1.969 0.008 0.006 0.010 0.008 0.009 0.204 0.233 0.243 19 11.146 0.330 0.246 1.949 1.975 1.965 1.976 1.960 0.010 0.009 0.011 0.008 0.011 0.234 0.234 0.229 20 11.154 0.299 0.298 1.971 1.977 1.968 1.971 1.977 0.004 0.007 0.009 0.007 0.006 0.208 0.232 0.220 21 11.146 0.330 0.246 1.949 1.975 1.965 1.976 1.960 0.010 0.009 0.011 0.008 0.011 0.233 0.234 0.229 22 11.153 0.298 0.298 1.971 1.977 1.968 1.971 1.976 0.004 0.007 0.009 0.007 0.006 0.208 0.232 0.220 23 11.131 0.318 0.249 1.955 1.974 1.960 1.973 1.955 0.011 0.009 0.011 0.009 0.011 0.230 0.235 0.231 24 11.162 0.327 0.251 1.965 1.974 1.969 1.977 1.950 0.009 0.008 0.010 0.007 0.009 0.234 0.236 0.236 37 11.206 0.394 0.208 1.977 1.979 1.975 1.978 1.972 0.006 0.005 0.008 0.006 0.006 0.232 0.226 0.235 38 11.180 0.367 0.218 1.973 1.978 1.972 1.979 1.974 0.006 0.006 0.008 0.005 0.006 0.233 0.224 0.229 39 11.169 0.335 0.235 1.976 1.979 1.973 1.979 1.974 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 40 11.192 0.379 0.214 1.973 1.979 1.973 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.235 0.225 0.231 41 11.169 0.336 0.235 1.976 1.979 1.973 1.979 1.974 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 42 11.192 0.379 0.214 1.973 1.979 1.973 1.979 1.975 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.230 43 11.201 0.391 0.208 1.974 1.978 1.974 1.979 1.976 0.006 0.005 0.008 0.005 0.006 0.230 0.223 0.236 44 11.184 0.345 0.235 1.975 1.978 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.230 0.233 45 11.187 0.352 0.231 1.975 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.006 0.006 0.228 0.229 0.238 46 11.168 0.336 0.235 1.975 1.978 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.227 0.229 47 11.199 0.388 0.210 1.974 1.978 1.974 1.979 1.976 0.006 0.005 0.008 0.005 0.006 0.230 0.224 0.236 48 11.184 0.344 0.236 1.975 1.978 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.234 0.230 0.233 61 11.166 0.329 0.237 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.227 0.232 62 11.175 0.327 0.241 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.233 0.233 63 11.169 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 64 11.160 0.318 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.227 0.232 65 11.170 0.329 0.238 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 66 11.161 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.227 0.232 67 11.167 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.227 0.229 68 11.177 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.230 0.231 69 11.179 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.231 0.230 70 11.172 0.342 0.231 1.976 1.979 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 71 11.179 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.231 0.229 72 11.171 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.230 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.229 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.042 0.507 0.035 0.206 0.231 0.210 0.113 0.073 0.111 0.138 0.102 0.072 0.105 0.140 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 427 MB siesta: ============================== Begin CG move = 64 ============================== outcoor: Atomic coordinates (fractional): 0.46559510 0.42676766 0.38043363 1 1 O 0.48367048 0.91149764 0.37668829 1 2 O 0.98689961 0.16938247 0.37633127 1 3 O 0.98227042 0.67259362 0.37949972 1 4 O 0.64842461 0.16943726 0.37635592 1 5 O 0.65305596 0.67269530 0.37931178 1 6 O 0.81765656 0.42197499 0.37901326 1 7 O 0.81750062 0.92276389 0.37434838 1 8 O 0.17011931 0.42676954 0.38047538 1 9 O 0.15204925 0.91159310 0.37679768 1 10 O 0.31787309 0.15989233 0.37941545 1 11 O 0.31774330 0.64764470 0.38037254 1 12 O 0.65087941 0.33807145 0.36974698 2 13 Zn 0.65270759 0.83650106 0.36593307 2 14 Zn 0.98448759 0.33804970 0.36976900 2 15 Zn 0.98272602 0.83656425 0.36630907 2 16 Zn 0.31772171 0.30874181 0.36147438 2 17 Zn 0.31775242 0.82859820 0.36795806 2 18 Zn 0.48483454 0.07878381 0.36756924 2 19 Zn 0.50616781 0.59718062 0.36081997 2 20 Zn 0.15069354 0.07871768 0.36765789 2 21 Zn 0.12901260 0.59717578 0.36095019 2 22 Zn 0.81756023 0.08989983 0.36567447 2 23 Zn 0.81776307 0.58832810 0.36852125 2 24 Zn 0.64804960 0.33597899 0.32569011 1 25 O 0.65190411 0.82913276 0.32270977 1 26 O 0.98738377 0.33597900 0.32568779 1 27 O 0.98371106 0.82912107 0.32291211 1 28 O 0.31780997 0.33025522 0.32133763 1 29 O 0.31768392 0.82891196 0.32463401 1 30 O 0.48494779 0.08225712 0.32328556 1 31 O 0.48489774 0.58374067 0.32058380 1 32 O 0.15059351 0.08222519 0.32333451 1 33 O 0.15124866 0.58329997 0.32075957 1 34 O 0.81763961 0.08686029 0.32216577 1 35 O 0.81797326 0.58017179 0.32423313 1 36 O 0.81768068 0.41259677 0.31073285 2 37 Zn 0.81790889 0.91906711 0.30967901 2 38 Zn 0.14945611 0.41305525 0.30887176 2 39 Zn 0.15100579 0.91361233 0.30988503 2 40 Zn 0.48607693 0.41307500 0.30887180 2 41 Zn 0.48424806 0.91361906 0.30986470 2 42 Zn 0.64967892 0.17097487 0.30939260 2 43 Zn 0.65945845 0.66405003 0.30769500 2 44 Zn 0.31769344 0.16024037 0.30796092 2 45 Zn 0.31783262 0.67008581 0.30744759 2 46 Zn 0.98576831 0.17100278 0.30946069 2 47 Zn 0.97654310 0.66405617 0.30781267 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31781195 0.49953135 0.39215804 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 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 -7.1130 D Electric field for dipole correction = 0.000000 0.000000 0.001966 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.2304 -117981.1573 -117981.2332 0.0159 -5.0788 Dipole moment in unit cell = 0.0000 0.0000 -10.3896 D Electric field for dipole correction = 0.000000 0.000000 0.002872 Ry/Bohr/e siesta: 2 -117981.7494 -117981.1359 -117981.2144 0.4339 -4.5232 Dipole moment in unit cell = 0.0000 0.0000 -7.2843 D Electric field for dipole correction = 0.000000 0.000000 0.002013 Ry/Bohr/e siesta: 3 -117981.2303 -117981.1593 -117981.2423 0.0151 -5.0607 Dipole moment in unit cell = 0.0000 0.0000 -7.2523 D Electric field for dipole correction = 0.000000 0.000000 0.002005 Ry/Bohr/e siesta: 4 -117981.2297 -117981.1596 -117981.2350 0.0151 -5.0643 Dipole moment in unit cell = 0.0000 0.0000 -7.2335 D Electric field for dipole correction = 0.000000 0.000000 0.001999 Ry/Bohr/e siesta: 5 -117981.2287 -117981.1650 -117981.2409 0.0140 -5.0657 Dipole moment in unit cell = 0.0000 0.0000 -7.2245 D Electric field for dipole correction = 0.000000 0.000000 0.001997 Ry/Bohr/e siesta: 6 -117981.2285 -117981.1659 -117981.2426 0.0138 -5.0667 Dipole moment in unit cell = 0.0000 0.0000 -7.2876 D Electric field for dipole correction = 0.000000 0.000000 0.002014 Ry/Bohr/e siesta: 7 -117981.2295 -117981.1831 -117981.2599 0.0098 -5.0603 Dipole moment in unit cell = 0.0000 0.0000 -7.2757 D Electric field for dipole correction = 0.000000 0.000000 0.002011 Ry/Bohr/e siesta: 8 -117981.2293 -117981.1860 -117981.2612 0.0092 -5.0619 Dipole moment in unit cell = 0.0000 0.0000 -7.2548 D Electric field for dipole correction = 0.000000 0.000000 0.002005 Ry/Bohr/e siesta: 9 -117981.2286 -117981.1999 -117981.2753 0.0061 -5.0655 Dipole moment in unit cell = 0.0000 0.0000 -7.2583 D Electric field for dipole correction = 0.000000 0.000000 0.002006 Ry/Bohr/e siesta: 10 -117981.2285 -117981.2125 -117981.2886 0.0033 -5.0658 Dipole moment in unit cell = 0.0000 0.0000 -7.2430 D Electric field for dipole correction = 0.000000 0.000000 0.002002 Ry/Bohr/e siesta: 11 -117981.2284 -117981.2191 -117981.2952 0.0019 -5.0676 Dipole moment in unit cell = 0.0000 0.0000 -7.2384 D Electric field for dipole correction = 0.000000 0.000000 0.002001 Ry/Bohr/e siesta: 12 -117981.2284 -117981.2237 -117981.3001 0.0016 -5.0671 Dipole moment in unit cell = 0.0000 0.0000 -7.2384 D Electric field for dipole correction = 0.000000 0.000000 0.002001 Ry/Bohr/e siesta: 13 -117981.2284 -117981.2243 -117981.3007 0.0009 -5.0671 Dipole moment in unit cell = 0.0000 0.0000 -7.2403 D Electric field for dipole correction = 0.000000 0.000000 0.002001 Ry/Bohr/e siesta: 14 -117981.2284 -117981.2262 -117981.3026 0.0006 -5.0666 Dipole moment in unit cell = 0.0000 0.0000 -7.2425 D Electric field for dipole correction = 0.000000 0.000000 0.002002 Ry/Bohr/e siesta: 15 -117981.2284 -117981.2264 -117981.3027 0.0005 -5.0663 Dipole moment in unit cell = 0.0000 0.0000 -7.2394 D Electric field for dipole correction = 0.000000 0.000000 0.002001 Ry/Bohr/e siesta: E_KS(eV) = -117981.2277 siesta: Atomic forces (eV/Ang): 1 -0.016154 0.015008 0.002329 2 -0.010253 0.043243 -0.009387 3 0.049779 0.014757 -0.023781 4 0.067317 -0.000096 -0.003831 5 -0.048127 0.021943 -0.024611 6 -0.065675 0.002820 -0.022663 7 0.007667 -0.015071 0.015015 8 0.007718 0.002819 -0.013174 9 -0.021333 -0.005171 -0.000889 10 0.005267 0.027751 0.004945 11 -0.013163 -0.075060 0.027649 12 0.003548 -0.189923 0.045949 13 0.066142 -0.024357 -0.025782 14 -0.005151 0.000201 0.026530 15 -0.057728 -0.015820 -0.036085 16 0.005708 -0.002763 -0.014378 17 -0.000570 0.014040 -0.033226 18 -0.002789 -0.015288 0.006496 19 0.005938 -0.037411 0.019488 20 0.017838 0.040491 0.024529 21 -0.012234 -0.008903 -0.016852 22 0.000763 0.047774 0.016223 23 0.023830 -0.017744 0.021040 24 -0.008991 -0.061319 0.034964 25 0.002456 0.002087 0.016304 26 0.023223 0.025532 -0.034611 27 0.000447 0.015164 0.029517 28 -0.033165 0.022935 -0.020434 29 -0.004565 -0.048234 0.064637 30 0.001545 0.016239 0.012740 31 -0.029748 0.012039 -0.039571 32 -0.012553 -0.003848 0.024578 33 0.025084 0.012361 -0.035309 34 -0.031582 0.028081 0.014558 35 0.000607 0.080702 0.012254 36 -0.018726 0.025672 -0.006658 37 0.008382 -0.018308 0.060619 38 -0.009865 0.066467 -0.009976 39 -0.000194 0.002545 -0.013591 40 0.001569 -0.002558 -0.019279 41 -0.013186 0.015170 -0.012139 42 0.006308 0.000968 -0.021301 43 -0.026633 -0.042971 -0.006952 44 -0.009362 0.007053 -0.019416 45 -0.001257 0.005180 -0.024745 46 -0.016182 0.024096 -0.030344 47 0.026398 -0.054053 -0.003031 48 0.011176 0.017074 -0.000438 49 -0.001800 -0.014553 0.721216 50 0.002182 -0.029106 0.267543 51 -0.007919 -0.002791 0.112165 52 0.064820 -0.042845 0.419264 53 0.008980 -0.006873 0.105903 54 -0.065135 -0.048851 0.407647 55 -0.050666 0.124448 0.607875 56 0.053333 -0.019563 0.190685 57 0.045542 0.118408 0.542149 58 -0.049722 -0.030366 0.135311 59 -0.001604 0.009679 0.253619 60 -0.002685 0.038536 0.043939 61 -0.013202 0.031289 0.145183 62 -0.007390 -0.058982 -0.053439 63 0.071467 0.009858 0.069438 64 0.018584 0.001201 0.032860 65 -0.049590 0.004425 0.074842 66 -0.001860 -0.001451 0.037422 67 -0.001855 -0.046544 -0.089217 68 -0.001782 0.057487 -0.136715 69 -0.043982 -0.069178 -0.113258 70 -0.020100 0.058797 -0.045458 71 0.049789 -0.067968 -0.121507 72 0.024360 0.063272 -0.048018 73 0.001592 0.003035 -0.052238 74 -0.000289 0.013357 -0.016962 75 -0.003907 0.003049 -0.035612 76 0.000363 0.013795 0.002895 77 0.006715 0.002725 -0.039653 78 0.005015 0.011755 -0.006405 79 0.000306 0.007980 0.022237 80 0.000320 -0.012325 0.010734 81 0.005873 0.015210 -0.008276 82 0.004701 -0.013747 0.013515 83 -0.003482 0.015435 -0.003203 84 -0.003592 -0.015718 0.020354 85 -0.004269 0.034749 0.100125 86 -0.003090 0.038900 0.078448 87 -0.001936 0.034619 0.094171 88 -0.003683 0.042479 0.080997 89 0.004088 0.033181 0.107682 90 0.003800 0.038381 0.084656 91 -0.007426 -0.025870 -0.101892 92 -0.000397 -0.012107 -0.107595 93 0.000385 -0.027864 -0.100348 94 0.000949 -0.009388 -0.104362 95 0.006136 -0.028532 -0.109971 96 -0.001062 -0.006971 -0.104519 97 0.000207 0.023641 0.155246 98 0.001018 0.019624 0.159434 99 0.001116 0.023046 0.152529 100 0.001165 0.020881 0.158838 101 -0.000787 0.021843 0.152154 102 -0.000566 0.020255 0.159296 103 0.002141 -0.015149 0.013472 104 0.002146 -0.020817 0.015283 105 -0.002779 -0.014874 0.014736 106 -0.001230 -0.019163 0.013305 107 0.001014 -0.013826 0.015910 108 0.000251 -0.018390 0.016996 109 0.001381 -0.170409 -0.168262 110 0.000736 -0.169396 -0.172036 111 -0.001385 -0.169420 -0.168587 112 -0.000749 -0.168769 -0.171593 113 -0.001071 -0.168249 -0.168552 114 -0.000920 -0.170506 -0.171399 115 -0.001669 0.067872 -0.202217 116 -0.001671 0.071554 -0.203489 117 0.000863 0.067480 -0.200959 118 -0.000238 0.069787 -0.204410 119 0.000499 0.065612 -0.204574 120 0.000037 0.071093 -0.203090 121 -0.000541 0.067725 -0.341860 122 -0.000386 0.066184 -0.338702 123 0.000027 0.068605 -0.336770 124 0.000269 0.067209 -0.335539 125 0.000386 0.067086 -0.349757 126 0.000320 0.064872 -0.350023 127 -0.000078 -0.029929 -0.205641 128 -0.000016 -0.030645 -0.207862 129 0.000040 -0.030794 -0.210607 130 -0.000043 -0.031106 -0.210044 131 0.000052 -0.028805 -0.197336 132 -0.000008 -0.029025 -0.196253 133 0.022249 0.225802 -0.092666 ---------------------------------------- Tot -0.051819 0.076665 -1.242890 ---------------------------------------- Max 0.721216 Res 0.100515 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.225802 constrained Stress-tensor-Voigt (kbar): -19.31 -18.71 -8.98 0.00 -0.54 0.01 (Free)E + p*V (eV/cell) -117929.4665 Target enthalpy (eV/cell) -117981.3040 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.761 1.816 -0.021 1.739 1.743 1.737 -0.096 -0.084 -0.102 0.007 0.004 0.004 0.006 0.008 2 6.748 1.847 -0.027 1.663 1.902 1.623 -0.078 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 3 6.741 1.846 -0.026 1.643 1.898 1.641 -0.074 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 4 6.750 1.864 -0.033 1.633 1.867 1.670 -0.077 -0.132 -0.074 0.006 0.007 0.006 0.007 0.006 5 6.741 1.846 -0.026 1.643 1.898 1.641 -0.074 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 6 6.750 1.864 -0.033 1.633 1.867 1.670 -0.077 -0.132 -0.074 0.006 0.007 0.006 0.007 0.006 7 6.757 1.845 -0.027 1.626 1.925 1.655 -0.076 -0.143 -0.075 0.007 0.006 0.004 0.006 0.006 8 6.738 1.847 -0.025 1.635 1.888 1.651 -0.076 -0.134 -0.076 0.007 0.006 0.004 0.006 0.007 9 6.761 1.816 -0.021 1.739 1.744 1.737 -0.096 -0.084 -0.102 0.007 0.004 0.004 0.006 0.008 10 6.749 1.847 -0.027 1.662 1.904 1.623 -0.078 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.749 1.864 -0.033 1.661 1.876 1.633 -0.071 -0.134 -0.079 0.006 0.006 0.005 0.007 0.007 12 6.764 1.817 -0.022 1.739 1.743 1.740 -0.105 -0.085 -0.094 0.008 0.007 0.004 0.004 0.006 25 6.794 1.859 -0.040 1.759 1.740 1.746 -0.101 -0.105 -0.097 0.006 0.007 0.006 0.007 0.006 26 6.795 1.859 -0.040 1.748 1.753 1.750 -0.100 -0.107 -0.100 0.006 0.008 0.005 0.008 0.007 27 6.793 1.859 -0.040 1.759 1.740 1.746 -0.101 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.793 1.859 -0.040 1.746 1.752 1.749 -0.099 -0.107 -0.100 0.006 0.007 0.005 0.008 0.006 29 6.831 1.859 -0.046 1.784 1.747 1.771 -0.111 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.797 1.858 -0.040 1.756 1.740 1.756 -0.099 -0.105 -0.102 0.006 0.007 0.006 0.008 0.006 31 6.787 1.859 -0.039 1.747 1.750 1.740 -0.099 -0.106 -0.097 0.006 0.007 0.005 0.007 0.006 32 6.821 1.860 -0.045 1.774 1.739 1.773 -0.107 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.787 1.859 -0.039 1.746 1.750 1.740 -0.099 -0.106 -0.096 0.006 0.007 0.005 0.007 0.006 34 6.821 1.860 -0.045 1.774 1.739 1.774 -0.107 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 35 6.800 1.860 -0.042 1.746 1.753 1.756 -0.099 -0.108 -0.100 0.007 0.008 0.005 0.008 0.006 36 6.796 1.860 -0.041 1.742 1.755 1.749 -0.098 -0.107 -0.098 0.006 0.008 0.006 0.007 0.006 49 6.810 1.855 -0.040 1.758 1.752 1.759 -0.102 -0.104 -0.102 0.007 0.007 0.006 0.007 0.006 50 6.819 1.855 -0.041 1.769 1.752 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.828 1.854 -0.042 1.771 1.760 1.768 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.816 1.855 -0.041 1.767 1.751 1.761 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.829 1.854 -0.042 1.771 1.760 1.768 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.817 1.855 -0.041 1.767 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.811 1.856 -0.041 1.756 1.756 1.760 -0.101 -0.108 -0.101 0.007 0.008 0.006 0.008 0.007 56 6.825 1.856 -0.043 1.767 1.761 1.766 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.811 1.856 -0.041 1.757 1.755 1.761 -0.101 -0.107 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.825 1.856 -0.043 1.767 1.759 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.823 1.856 -0.043 1.765 1.761 1.764 -0.104 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 60 6.830 1.855 -0.043 1.768 1.763 1.771 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.765 1.749 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.156 0.362 0.220 1.969 1.980 1.970 1.981 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.229 0.213 14 11.136 0.307 0.260 1.955 1.972 1.963 1.972 1.951 0.010 0.009 0.011 0.010 0.011 0.232 0.238 0.235 15 11.157 0.363 0.220 1.969 1.980 1.970 1.981 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.229 0.213 16 11.136 0.309 0.259 1.955 1.973 1.963 1.972 1.951 0.010 0.009 0.011 0.010 0.011 0.232 0.238 0.235 17 11.146 0.300 0.294 1.979 1.967 1.969 1.981 1.968 0.006 0.007 0.009 0.006 0.004 0.223 0.231 0.200 18 11.146 0.337 0.234 1.957 1.981 1.968 1.977 1.969 0.008 0.006 0.010 0.008 0.009 0.204 0.233 0.243 19 11.146 0.330 0.245 1.949 1.975 1.965 1.976 1.960 0.010 0.009 0.011 0.008 0.010 0.234 0.234 0.229 20 11.154 0.299 0.297 1.971 1.977 1.968 1.971 1.977 0.004 0.007 0.009 0.007 0.006 0.208 0.232 0.220 21 11.146 0.331 0.245 1.949 1.975 1.965 1.976 1.960 0.010 0.009 0.011 0.008 0.010 0.233 0.234 0.229 22 11.154 0.299 0.298 1.971 1.977 1.968 1.971 1.977 0.004 0.007 0.009 0.007 0.006 0.208 0.232 0.220 23 11.130 0.317 0.249 1.955 1.974 1.960 1.973 1.955 0.011 0.009 0.011 0.009 0.011 0.230 0.234 0.231 24 11.161 0.327 0.251 1.965 1.974 1.969 1.977 1.949 0.009 0.008 0.010 0.007 0.009 0.234 0.236 0.236 37 11.206 0.394 0.208 1.977 1.979 1.975 1.978 1.972 0.006 0.005 0.008 0.006 0.006 0.232 0.226 0.235 38 11.180 0.367 0.218 1.973 1.978 1.972 1.980 1.974 0.006 0.006 0.008 0.005 0.006 0.233 0.224 0.229 39 11.168 0.335 0.236 1.976 1.979 1.973 1.979 1.974 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 40 11.193 0.381 0.213 1.973 1.979 1.973 1.979 1.975 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.231 41 11.168 0.335 0.236 1.976 1.979 1.973 1.979 1.974 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 42 11.193 0.380 0.213 1.974 1.979 1.973 1.979 1.975 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.231 43 11.201 0.391 0.209 1.974 1.978 1.974 1.979 1.976 0.006 0.005 0.008 0.005 0.006 0.231 0.224 0.236 44 11.184 0.345 0.235 1.975 1.978 1.973 1.978 1.974 0.006 0.006 0.007 0.005 0.006 0.233 0.230 0.233 45 11.189 0.356 0.229 1.975 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.006 0.006 0.228 0.230 0.238 46 11.167 0.336 0.235 1.975 1.978 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.227 0.229 47 11.199 0.388 0.210 1.974 1.978 1.974 1.979 1.976 0.006 0.005 0.008 0.005 0.006 0.231 0.224 0.236 48 11.185 0.346 0.235 1.975 1.978 1.973 1.978 1.974 0.006 0.006 0.007 0.005 0.006 0.234 0.230 0.233 61 11.167 0.329 0.237 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.227 0.232 62 11.175 0.327 0.241 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.233 0.233 63 11.169 0.328 0.238 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 64 11.160 0.318 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.227 0.232 65 11.170 0.329 0.238 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 66 11.161 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.227 0.232 67 11.167 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.227 0.229 68 11.177 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.230 0.231 69 11.179 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.231 0.230 70 11.172 0.342 0.231 1.976 1.979 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 71 11.179 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.231 0.229 72 11.171 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.230 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.229 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.044 0.511 0.035 0.207 0.231 0.210 0.113 0.072 0.110 0.137 0.102 0.072 0.105 0.140 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 429 MB siesta: ============================== Begin CG move = 65 ============================== outcoor: Atomic coordinates (fractional): 0.46556502 0.42666400 0.38041386 1 1 O 0.48360606 0.91153386 0.37664287 1 2 O 0.98696164 0.16940117 0.37626594 1 3 O 0.98229905 0.67259296 0.37950806 1 4 O 0.64839527 0.16943809 0.37628837 1 5 O 0.65304132 0.67269466 0.37935580 1 6 O 0.81770504 0.42205008 0.37895439 1 7 O 0.81751903 0.92274964 0.37433396 1 8 O 0.17006080 0.42666310 0.38044867 1 9 O 0.15207955 0.91162264 0.37673455 1 10 O 0.31782261 0.15940047 0.37934022 1 11 O 0.31774930 0.64732893 0.38037092 1 12 O 0.65106051 0.33802281 0.36971206 2 13 Zn 0.65270655 0.83644324 0.36599738 2 14 Zn 0.98435029 0.33801469 0.36972174 2 15 Zn 0.98272552 0.83653252 0.36633168 2 16 Zn 0.31772339 0.30862467 0.36150015 2 17 Zn 0.31773679 0.82852449 0.36794212 2 18 Zn 0.48495292 0.07871977 0.36754130 2 19 Zn 0.50627310 0.59725323 0.36083630 2 20 Zn 0.15054265 0.07868370 0.36759170 2 21 Zn 0.12897325 0.59723618 0.36095546 2 22 Zn 0.81760133 0.08977157 0.36566442 2 23 Zn 0.81773572 0.58832141 0.36843551 2 24 Zn 0.64802247 0.33587460 0.32567496 1 25 O 0.65167556 0.82898455 0.32273302 1 26 O 0.98741666 0.33589713 0.32567088 1 27 O 0.98390122 0.82900441 0.32291242 1 28 O 0.31776702 0.33005687 0.32139167 1 29 O 0.31767279 0.82889878 0.32463620 1 30 O 0.48478572 0.08227794 0.32317721 1 31 O 0.48478043 0.58366346 0.32062347 1 32 O 0.15072235 0.08223599 0.32320562 1 33 O 0.15130048 0.58326374 0.32078555 1 34 O 0.81763677 0.08642986 0.32212787 1 35 O 0.81800347 0.58036367 0.32418628 1 36 O 0.81769393 0.41257014 0.31079066 2 37 Zn 0.81787614 0.91800098 0.30966914 2 38 Zn 0.14951930 0.41301038 0.30885928 2 39 Zn 0.15105190 0.91362193 0.30986247 2 40 Zn 0.48597696 0.41304104 0.30886562 2 41 Zn 0.48423707 0.91362596 0.30984809 2 42 Zn 0.64971214 0.17079644 0.30937951 2 43 Zn 0.65935827 0.66400405 0.30766729 2 44 Zn 0.31769617 0.16035712 0.30789220 2 45 Zn 0.31780504 0.67012943 0.30742874 2 46 Zn 0.98572280 0.17080244 0.30945126 2 47 Zn 0.97693617 0.66400069 0.30780325 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31782544 0.49975133 0.39207683 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 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 -7.3312 D Electric field for dipole correction = 0.000000 0.000000 0.002026 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.2314 -117981.2791 -117981.3554 0.0209 -5.0573 Dipole moment in unit cell = 0.0000 0.0000 -5.7420 D Electric field for dipole correction = 0.000000 0.000000 0.001587 Ry/Bohr/e siesta: 2 -117981.8135 -117981.2296 -117981.3046 0.1164 -5.1027 Dipole moment in unit cell = 0.0000 0.0000 -7.3075 D Electric field for dipole correction = 0.000000 0.000000 0.002020 Ry/Bohr/e siesta: 3 -117981.2308 -117981.2781 -117981.3398 0.0204 -5.0600 Dipole moment in unit cell = 0.0000 0.0000 -7.2720 D Electric field for dipole correction = 0.000000 0.000000 0.002010 Ry/Bohr/e siesta: 4 -117981.2303 -117981.2760 -117981.3511 0.0195 -5.0640 Dipole moment in unit cell = 0.0000 0.0000 -7.2608 D Electric field for dipole correction = 0.000000 0.000000 0.002007 Ry/Bohr/e siesta: 5 -117981.2299 -117981.2716 -117981.3472 0.0176 -5.0658 Dipole moment in unit cell = 0.0000 0.0000 -7.2434 D Electric field for dipole correction = 0.000000 0.000000 0.002002 Ry/Bohr/e siesta: 6 -117981.2298 -117981.2683 -117981.3442 0.0162 -5.0679 Dipole moment in unit cell = 0.0000 0.0000 -7.2357 D Electric field for dipole correction = 0.000000 0.000000 0.002000 Ry/Bohr/e siesta: 7 -117981.2298 -117981.2588 -117981.3350 0.0122 -5.0684 Dipole moment in unit cell = 0.0000 0.0000 -7.2359 D Electric field for dipole correction = 0.000000 0.000000 0.002000 Ry/Bohr/e siesta: 8 -117981.2299 -117981.2550 -117981.3312 0.0105 -5.0681 Dipole moment in unit cell = 0.0000 0.0000 -7.2318 D Electric field for dipole correction = 0.000000 0.000000 0.001999 Ry/Bohr/e siesta: 9 -117981.2298 -117981.2375 -117981.3137 0.0032 -5.0673 Dipole moment in unit cell = 0.0000 0.0000 -7.2468 D Electric field for dipole correction = 0.000000 0.000000 0.002003 Ry/Bohr/e siesta: 10 -117981.2299 -117981.2342 -117981.3105 0.0020 -5.0662 Dipole moment in unit cell = 0.0000 0.0000 -7.2493 D Electric field for dipole correction = 0.000000 0.000000 0.002004 Ry/Bohr/e siesta: 11 -117981.2299 -117981.2337 -117981.3096 0.0018 -5.0659 Dipole moment in unit cell = 0.0000 0.0000 -7.2449 D Electric field for dipole correction = 0.000000 0.000000 0.002003 Ry/Bohr/e siesta: 12 -117981.2297 -117981.2316 -117981.3075 0.0008 -5.0667 Dipole moment in unit cell = 0.0000 0.0000 -7.2476 D Electric field for dipole correction = 0.000000 0.000000 0.002003 Ry/Bohr/e siesta: 13 -117981.2297 -117981.2307 -117981.3069 0.0005 -5.0666 Dipole moment in unit cell = 0.0000 0.0000 -7.2491 D Electric field for dipole correction = 0.000000 0.000000 0.002004 Ry/Bohr/e siesta: E_KS(eV) = -117981.2303 siesta: Atomic forces (eV/Ang): 1 -0.012198 0.017775 0.002922 2 -0.010307 0.029107 -0.004755 3 0.037438 0.006406 -0.013433 4 0.047846 -0.004342 -0.001482 5 -0.037024 0.012178 -0.014015 6 -0.049788 -0.005899 -0.016277 7 0.001822 -0.015995 0.013562 8 0.006608 -0.006350 -0.006323 9 0.000024 0.007955 0.004446 10 0.004823 0.020730 0.007799 11 -0.009653 -0.041418 0.022082 12 0.002426 -0.069467 0.015007 13 0.031657 -0.009366 -0.014754 14 -0.004965 0.002732 0.008399 15 -0.028402 -0.007897 -0.021160 16 0.007240 -0.000894 -0.011823 17 -0.001377 0.005117 -0.009980 18 0.000258 -0.009344 0.010190 19 -0.006421 -0.026749 0.008696 20 0.019592 0.023611 0.019724 21 0.004975 -0.008989 -0.011717 22 -0.003527 0.029602 0.012501 23 0.018966 -0.004285 0.005492 24 -0.008165 -0.038042 0.025764 25 0.000349 0.005405 0.011523 26 0.020769 0.018177 -0.025579 27 0.001483 0.014211 0.023586 28 -0.027737 0.017950 -0.012097 29 -0.000877 -0.018087 0.034173 30 0.002803 0.012975 0.007408 31 -0.015360 0.005793 -0.019190 32 -0.005133 -0.002095 0.012434 33 0.014754 0.007505 -0.011729 34 -0.021262 0.017727 0.005710 35 -0.000327 0.057216 0.007409 36 -0.013673 0.012606 -0.002582 37 0.005631 -0.010250 0.047222 38 -0.002435 0.102776 0.002184 39 0.003713 -0.000277 0.003229 40 -0.000807 -0.004959 -0.013561 41 -0.008317 0.011774 0.000203 42 0.006134 -0.004574 -0.012123 43 -0.015277 -0.015983 0.002112 44 -0.017159 0.007034 -0.007539 45 0.000157 0.000466 -0.026743 46 -0.007346 0.016919 -0.012662 47 0.014183 -0.024296 0.001417 48 -0.010971 0.014423 -0.003372 49 -0.001926 -0.012779 0.727492 50 0.001607 -0.036635 0.263451 51 -0.005402 -0.001086 0.110988 52 0.065553 -0.045717 0.409189 53 0.006512 -0.005468 0.106303 54 -0.065411 -0.051959 0.399549 55 -0.051341 0.124374 0.600446 56 0.050950 -0.019280 0.183500 57 0.045980 0.118533 0.534716 58 -0.047532 -0.030440 0.130835 59 -0.001507 0.014628 0.226659 60 -0.002608 0.037386 0.039691 61 -0.012949 0.031407 0.150312 62 -0.005809 -0.064247 -0.051707 63 0.074355 0.009984 0.069319 64 0.018873 0.000336 0.030137 65 -0.052753 0.004698 0.074794 66 -0.003065 -0.001638 0.033581 67 -0.001569 -0.046828 -0.093200 68 -0.001826 0.060068 -0.138945 69 -0.049549 -0.070688 -0.110996 70 -0.019295 0.059727 -0.048680 71 0.055000 -0.068975 -0.118949 72 0.023471 0.065401 -0.052095 73 0.001500 0.002194 -0.052963 74 -0.000434 0.014377 -0.017152 75 -0.004326 0.002867 -0.035940 76 0.000056 0.013986 0.004338 77 0.007258 0.002526 -0.040098 78 0.005582 0.011695 -0.005321 79 0.000330 0.008496 0.022910 80 0.000458 -0.013165 0.011019 81 0.006714 0.015721 -0.009192 82 0.004975 -0.014144 0.013284 83 -0.004348 0.015922 -0.004068 84 -0.004013 -0.016286 0.020393 85 -0.004567 0.035021 0.100784 86 -0.003485 0.038940 0.078236 87 -0.001967 0.034516 0.094170 88 -0.003786 0.042585 0.080206 89 0.004415 0.033459 0.108229 90 0.004282 0.038393 0.084139 91 -0.007943 -0.026282 -0.102177 92 -0.000625 -0.011964 -0.107453 93 0.000404 -0.028135 -0.099768 94 0.001043 -0.009001 -0.104221 95 0.006634 -0.029020 -0.110265 96 -0.000927 -0.006793 -0.104445 97 0.000224 0.023627 0.155339 98 0.001029 0.019563 0.159688 99 0.001184 0.022929 0.152392 100 0.001258 0.020838 0.158881 101 -0.000846 0.021735 0.152035 102 -0.000681 0.020218 0.159379 103 0.002128 -0.015022 0.013309 104 0.002128 -0.020901 0.015145 105 -0.002889 -0.014739 0.014761 106 -0.001280 -0.019183 0.013339 107 0.001140 -0.013681 0.015900 108 0.000322 -0.018420 0.017002 109 0.001457 -0.170335 -0.168150 110 0.000794 -0.169387 -0.172059 111 -0.001463 -0.169351 -0.168469 112 -0.000819 -0.168763 -0.171595 113 -0.001068 -0.168206 -0.168362 114 -0.000902 -0.170541 -0.171306 115 -0.001728 0.067841 -0.202076 116 -0.001721 0.071541 -0.203447 117 0.000938 0.067448 -0.200824 118 -0.000175 0.069782 -0.204389 119 0.000485 0.065595 -0.204555 120 0.000028 0.071092 -0.203120 121 -0.000562 0.067648 -0.342153 122 -0.000409 0.066133 -0.338989 123 0.000029 0.068534 -0.337105 124 0.000274 0.067158 -0.335837 125 0.000404 0.067005 -0.350072 126 0.000342 0.064822 -0.350327 127 -0.000080 -0.029883 -0.205278 128 -0.000018 -0.030585 -0.207501 129 0.000041 -0.030751 -0.210248 130 -0.000042 -0.031052 -0.209685 131 0.000054 -0.028759 -0.196974 132 -0.000006 -0.028965 -0.195892 133 0.006748 0.085843 -0.049560 ---------------------------------------- Tot -0.031552 0.106144 -1.197465 ---------------------------------------- Max 0.727492 Res 0.098363 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.102776 constrained Stress-tensor-Voigt (kbar): -19.37 -18.78 -9.07 0.01 -0.51 0.00 (Free)E + p*V (eV/cell) -117929.2319 Target enthalpy (eV/cell) -117981.3065 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.760 1.816 -0.021 1.738 1.744 1.736 -0.096 -0.084 -0.102 0.007 0.004 0.004 0.006 0.008 2 6.748 1.847 -0.027 1.662 1.904 1.623 -0.078 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 3 6.741 1.846 -0.026 1.643 1.898 1.641 -0.074 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 4 6.750 1.864 -0.033 1.633 1.867 1.670 -0.077 -0.132 -0.074 0.006 0.007 0.006 0.007 0.006 5 6.741 1.846 -0.026 1.643 1.898 1.641 -0.074 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 6 6.750 1.864 -0.033 1.633 1.867 1.670 -0.077 -0.132 -0.074 0.006 0.007 0.006 0.007 0.006 7 6.758 1.845 -0.027 1.626 1.925 1.655 -0.076 -0.143 -0.075 0.007 0.006 0.004 0.006 0.006 8 6.739 1.846 -0.025 1.635 1.889 1.651 -0.076 -0.134 -0.076 0.007 0.006 0.004 0.006 0.007 9 6.761 1.816 -0.021 1.738 1.744 1.736 -0.096 -0.084 -0.102 0.007 0.004 0.004 0.006 0.008 10 6.749 1.846 -0.027 1.662 1.905 1.623 -0.078 -0.139 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.749 1.863 -0.033 1.661 1.877 1.633 -0.071 -0.134 -0.079 0.006 0.006 0.005 0.007 0.007 12 6.767 1.818 -0.023 1.744 1.744 1.740 -0.106 -0.085 -0.094 0.008 0.007 0.004 0.004 0.006 25 6.793 1.859 -0.040 1.759 1.740 1.746 -0.101 -0.105 -0.097 0.006 0.007 0.006 0.007 0.006 26 6.795 1.859 -0.040 1.748 1.754 1.749 -0.100 -0.107 -0.100 0.006 0.008 0.005 0.008 0.007 27 6.794 1.859 -0.040 1.759 1.740 1.746 -0.101 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.794 1.859 -0.040 1.747 1.753 1.748 -0.099 -0.107 -0.100 0.006 0.007 0.005 0.008 0.007 29 6.832 1.859 -0.046 1.785 1.747 1.771 -0.111 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.797 1.858 -0.040 1.756 1.740 1.756 -0.099 -0.105 -0.102 0.006 0.007 0.006 0.008 0.006 31 6.788 1.859 -0.039 1.746 1.751 1.740 -0.099 -0.107 -0.096 0.006 0.007 0.005 0.007 0.006 32 6.821 1.860 -0.045 1.774 1.739 1.773 -0.107 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.788 1.859 -0.039 1.746 1.751 1.740 -0.099 -0.107 -0.096 0.006 0.007 0.005 0.007 0.006 34 6.821 1.860 -0.045 1.774 1.739 1.774 -0.107 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 35 6.798 1.860 -0.041 1.746 1.752 1.755 -0.099 -0.108 -0.100 0.006 0.008 0.005 0.008 0.006 36 6.796 1.860 -0.041 1.742 1.756 1.749 -0.098 -0.107 -0.098 0.006 0.008 0.006 0.007 0.006 49 6.809 1.855 -0.040 1.758 1.752 1.759 -0.101 -0.104 -0.102 0.007 0.007 0.006 0.007 0.006 50 6.819 1.855 -0.041 1.769 1.752 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.828 1.854 -0.042 1.771 1.760 1.768 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.816 1.855 -0.041 1.767 1.752 1.761 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.829 1.854 -0.042 1.771 1.760 1.768 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.817 1.855 -0.041 1.767 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.811 1.856 -0.041 1.756 1.756 1.760 -0.101 -0.108 -0.101 0.007 0.008 0.006 0.008 0.007 56 6.825 1.856 -0.043 1.767 1.761 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.811 1.856 -0.041 1.757 1.755 1.761 -0.101 -0.107 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.825 1.856 -0.043 1.767 1.759 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.824 1.856 -0.043 1.766 1.761 1.765 -0.105 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 60 6.830 1.855 -0.043 1.768 1.763 1.771 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.765 1.749 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.156 0.361 0.220 1.969 1.980 1.970 1.981 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.229 0.213 14 11.136 0.307 0.260 1.955 1.973 1.963 1.972 1.951 0.010 0.009 0.011 0.010 0.011 0.232 0.238 0.235 15 11.156 0.362 0.220 1.969 1.980 1.970 1.981 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.229 0.213 16 11.136 0.309 0.259 1.955 1.973 1.963 1.972 1.951 0.010 0.009 0.011 0.010 0.011 0.232 0.237 0.235 17 11.146 0.300 0.294 1.979 1.968 1.969 1.981 1.968 0.006 0.007 0.009 0.006 0.004 0.223 0.231 0.200 18 11.145 0.337 0.234 1.957 1.981 1.968 1.977 1.969 0.008 0.006 0.010 0.008 0.009 0.204 0.233 0.243 19 11.146 0.330 0.246 1.949 1.975 1.965 1.976 1.960 0.010 0.009 0.011 0.008 0.011 0.234 0.234 0.229 20 11.154 0.299 0.298 1.971 1.977 1.968 1.971 1.977 0.004 0.007 0.009 0.007 0.006 0.208 0.232 0.220 21 11.146 0.330 0.246 1.949 1.975 1.965 1.976 1.960 0.010 0.009 0.011 0.008 0.011 0.233 0.234 0.229 22 11.153 0.298 0.298 1.971 1.977 1.968 1.971 1.976 0.004 0.007 0.009 0.007 0.006 0.208 0.232 0.220 23 11.131 0.318 0.249 1.955 1.974 1.960 1.973 1.955 0.011 0.009 0.011 0.009 0.011 0.231 0.234 0.231 24 11.162 0.327 0.251 1.965 1.974 1.969 1.977 1.950 0.009 0.008 0.010 0.007 0.009 0.234 0.236 0.236 37 11.206 0.394 0.208 1.977 1.979 1.975 1.978 1.972 0.006 0.005 0.008 0.006 0.006 0.232 0.226 0.235 38 11.180 0.367 0.218 1.973 1.978 1.972 1.980 1.974 0.006 0.006 0.008 0.005 0.006 0.233 0.224 0.229 39 11.169 0.335 0.236 1.976 1.979 1.973 1.979 1.974 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 40 11.193 0.380 0.213 1.973 1.979 1.973 1.978 1.975 0.006 0.006 0.008 0.005 0.006 0.235 0.225 0.231 41 11.169 0.336 0.235 1.976 1.979 1.973 1.979 1.974 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 42 11.192 0.379 0.214 1.973 1.979 1.973 1.979 1.975 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.230 43 11.201 0.391 0.209 1.974 1.978 1.974 1.979 1.976 0.006 0.005 0.008 0.005 0.006 0.230 0.223 0.236 44 11.184 0.345 0.235 1.975 1.978 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.230 0.233 45 11.187 0.353 0.230 1.975 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.006 0.006 0.228 0.229 0.238 46 11.168 0.336 0.235 1.975 1.978 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.227 0.229 47 11.199 0.388 0.210 1.974 1.978 1.974 1.979 1.976 0.006 0.005 0.008 0.005 0.006 0.231 0.224 0.236 48 11.184 0.345 0.236 1.975 1.978 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.234 0.230 0.233 61 11.166 0.329 0.237 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.007 0.005 0.006 0.231 0.227 0.232 62 11.175 0.327 0.241 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.233 0.233 63 11.169 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 64 11.160 0.318 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.227 0.232 65 11.170 0.329 0.238 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 66 11.161 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.227 0.232 67 11.167 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.227 0.229 68 11.177 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.230 0.231 69 11.179 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.231 0.230 70 11.172 0.342 0.231 1.976 1.979 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 71 11.179 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.231 0.229 72 11.171 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.230 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.229 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.043 0.508 0.035 0.206 0.231 0.210 0.113 0.073 0.111 0.138 0.102 0.072 0.105 0.140 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 25. Mean atomic displacement = 0.0048 * Maximum dynamic memory allocated = 431 MB siesta: ============================== Begin CG move = 66 ============================== outcoor: Atomic coordinates (fractional): 0.46553778 0.42685898 0.38043924 1 1 O 0.48362727 0.91161957 0.37668955 1 2 O 0.98707961 0.16940788 0.37632638 1 3 O 0.98250725 0.67257479 0.37949709 1 4 O 0.64824231 0.16949019 0.37635074 1 5 O 0.65280749 0.67266969 0.37928935 1 6 O 0.81765923 0.42189525 0.37903492 1 7 O 0.81753140 0.92273814 0.37434390 1 8 O 0.17012727 0.42681846 0.38048347 1 9 O 0.15206945 0.91167945 0.37681406 1 10 O 0.31783129 0.15977782 0.37944795 1 11 O 0.31775470 0.64738441 0.38038800 1 12 O 0.65101438 0.33803717 0.36973668 2 13 Zn 0.65268276 0.83652071 0.36593298 2 14 Zn 0.98436313 0.33801999 0.36975385 2 15 Zn 0.98276250 0.83656461 0.36629403 2 16 Zn 0.31771456 0.30877980 0.36146079 2 17 Zn 0.31775581 0.82856738 0.36797054 2 18 Zn 0.48478638 0.07867587 0.36758182 2 19 Zn 0.50625225 0.59727374 0.36083781 2 20 Zn 0.15073879 0.07868307 0.36765486 2 21 Zn 0.12900014 0.59729664 0.36096218 2 22 Zn 0.81765013 0.08989835 0.36568139 2 23 Zn 0.81772567 0.58816328 0.36855890 2 24 Zn 0.64805500 0.33601652 0.32570384 1 25 O 0.65203921 0.82923180 0.32268067 1 26 O 0.98738682 0.33605188 0.32571401 1 27 O 0.98354607 0.82921489 0.32289979 1 28 O 0.31781132 0.33020301 0.32136510 1 29 O 0.31769951 0.82897024 0.32464124 1 30 O 0.48489224 0.08227956 0.32328059 1 31 O 0.48488764 0.58374189 0.32059111 1 32 O 0.15065045 0.08225643 0.32333987 1 33 O 0.15113477 0.58338204 0.32076189 1 34 O 0.81763835 0.08716721 0.32217838 1 35 O 0.81790044 0.58020099 0.32423679 1 36 O 0.81770723 0.41255568 0.31077307 2 37 Zn 0.81790104 0.91965769 0.30968255 2 38 Zn 0.14946632 0.41306005 0.30887672 2 39 Zn 0.15099556 0.91358945 0.30987428 2 40 Zn 0.48604850 0.41313084 0.30887283 2 41 Zn 0.48428039 0.91359821 0.30985462 2 42 Zn 0.64959763 0.17092916 0.30939650 2 43 Zn 0.65938556 0.66408683 0.30769105 2 44 Zn 0.31769386 0.16022675 0.30794296 2 45 Zn 0.31779937 0.67015367 0.30743726 2 46 Zn 0.98584575 0.17092379 0.30946339 2 47 Zn 0.97643524 0.66412643 0.30781051 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31784409 0.49987581 0.39211859 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 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 -7.2403 D Electric field for dipole correction = 0.000000 0.000000 0.002001 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.2322 -117981.1880 -117981.2641 0.0164 -5.0761 Dipole moment in unit cell = 0.0000 0.0000 -7.5684 D Electric field for dipole correction = 0.000000 0.000000 0.002092 Ry/Bohr/e siesta: 2 -117981.2697 -117981.2224 -117981.2994 0.1311 -4.9877 Dipole moment in unit cell = 0.0000 0.0000 -7.2695 D Electric field for dipole correction = 0.000000 0.000000 0.002009 Ry/Bohr/e siesta: 3 -117981.2318 -117981.1919 -117981.2716 0.0148 -5.0696 Dipole moment in unit cell = 0.0000 0.0000 -7.2692 D Electric field for dipole correction = 0.000000 0.000000 0.002009 Ry/Bohr/e siesta: 4 -117981.2318 -117981.1928 -117981.2692 0.0145 -5.0692 Dipole moment in unit cell = 0.0000 0.0000 -7.2530 D Electric field for dipole correction = 0.000000 0.000000 0.002005 Ry/Bohr/e siesta: 5 -117981.2314 -117981.1980 -117981.2744 0.0125 -5.0698 Dipole moment in unit cell = 0.0000 0.0000 -7.2806 D Electric field for dipole correction = 0.000000 0.000000 0.002012 Ry/Bohr/e siesta: 6 -117981.2319 -117981.2067 -117981.2835 0.0091 -5.0656 Dipole moment in unit cell = 0.0000 0.0000 -7.2783 D Electric field for dipole correction = 0.000000 0.000000 0.002012 Ry/Bohr/e siesta: 7 -117981.2318 -117981.2076 -117981.2835 0.0088 -5.0658 Dipole moment in unit cell = 0.0000 0.0000 -7.2486 D Electric field for dipole correction = 0.000000 0.000000 0.002004 Ry/Bohr/e siesta: 8 -117981.2319 -117981.2204 -117981.2964 0.0041 -5.0686 Dipole moment in unit cell = 0.0000 0.0000 -7.2414 D Electric field for dipole correction = 0.000000 0.000000 0.002002 Ry/Bohr/e siesta: 9 -117981.2318 -117981.2258 -117981.3020 0.0021 -5.0691 Dipole moment in unit cell = 0.0000 0.0000 -7.2433 D Electric field for dipole correction = 0.000000 0.000000 0.002002 Ry/Bohr/e siesta: 10 -117981.2318 -117981.2259 -117981.3024 0.0021 -5.0690 Dipole moment in unit cell = 0.0000 0.0000 -7.2537 D Electric field for dipole correction = 0.000000 0.000000 0.002005 Ry/Bohr/e siesta: 11 -117981.2317 -117981.2296 -117981.3060 0.0007 -5.0678 Dipole moment in unit cell = 0.0000 0.0000 -7.2612 D Electric field for dipole correction = 0.000000 0.000000 0.002007 Ry/Bohr/e siesta: 12 -117981.2318 -117981.2299 -117981.3062 0.0006 -5.0670 Dipole moment in unit cell = 0.0000 0.0000 -7.2566 D Electric field for dipole correction = 0.000000 0.000000 0.002006 Ry/Bohr/e siesta: 13 -117981.2317 -117981.2308 -117981.3070 0.0007 -5.0681 Dipole moment in unit cell = 0.0000 0.0000 -7.2558 D Electric field for dipole correction = 0.000000 0.000000 0.002006 Ry/Bohr/e siesta: 14 -117981.2317 -117981.2312 -117981.3076 0.0004 -5.0685 Dipole moment in unit cell = 0.0000 0.0000 -7.2563 D Electric field for dipole correction = 0.000000 0.000000 0.002006 Ry/Bohr/e siesta: E_KS(eV) = -117981.2313 siesta: Atomic forces (eV/Ang): 1 -0.002534 0.009261 -0.005581 2 -0.006782 0.005484 -0.006638 3 0.031323 0.007747 -0.023958 4 0.006274 0.012718 0.007410 5 -0.023835 0.001483 -0.028730 6 -0.000670 0.025204 -0.001975 7 0.007752 -0.009751 0.022698 8 0.003911 0.007795 -0.014624 9 -0.012815 0.001225 -0.005500 10 0.005291 0.003863 0.003537 11 -0.004862 -0.043854 0.012519 12 0.002551 -0.053464 0.009079 13 0.028523 -0.011231 -0.018914 14 -0.004844 0.001594 0.020239 15 -0.025215 -0.007415 -0.025402 16 0.007698 -0.005614 -0.013908 17 -0.000816 -0.013396 0.026348 18 -0.004924 -0.012626 0.005597 19 0.004487 0.002632 0.012418 20 -0.017576 -0.001934 -0.017243 21 -0.013632 0.007503 -0.017816 22 0.019948 -0.000603 -0.021044 23 -0.002175 -0.012175 0.031950 24 0.002399 -0.008463 0.049312 25 -0.005150 -0.004064 0.007674 26 0.021121 0.029568 -0.028506 27 0.008122 0.000001 0.016451 28 -0.026369 0.030661 -0.021304 29 -0.004500 -0.040434 0.034734 30 -0.000254 0.010846 0.013708 31 -0.026562 0.005565 -0.039163 32 -0.020539 0.004266 0.026501 33 0.021622 0.004092 -0.039843 34 -0.019237 0.027857 0.012309 35 0.000732 0.081404 0.019246 36 -0.017303 0.024011 -0.001446 37 0.004321 -0.005865 0.046075 38 -0.001026 0.002982 -0.013204 39 0.001371 0.008142 -0.008874 40 -0.001364 0.001120 -0.012031 41 -0.010701 0.003103 -0.006760 42 0.004443 0.003571 -0.015646 43 -0.024894 -0.017935 -0.010571 44 0.000159 0.003283 -0.015574 45 -0.000067 0.008726 -0.025679 46 -0.014369 0.012012 -0.018529 47 0.032562 -0.020714 -0.003531 48 0.010309 0.010014 0.001572 49 -0.001327 -0.015661 0.726792 50 0.002841 -0.023303 0.267807 51 -0.006730 -0.003984 0.115767 52 0.065627 -0.041766 0.418404 53 0.007717 -0.007639 0.107189 54 -0.066586 -0.048053 0.404910 55 -0.051558 0.122938 0.609298 56 0.051798 -0.019486 0.187464 57 0.047065 0.116906 0.544830 58 -0.049124 -0.029471 0.133208 59 -0.002182 0.009659 0.249865 60 -0.002543 0.039483 0.040945 61 -0.013743 0.031893 0.141709 62 -0.007464 -0.060787 -0.051593 63 0.072692 0.009818 0.067872 64 0.019812 0.001313 0.032569 65 -0.050302 0.004710 0.072489 66 -0.003469 -0.001339 0.038175 67 -0.001830 -0.045343 -0.090222 68 -0.001253 0.057464 -0.138587 69 -0.046579 -0.067524 -0.112259 70 -0.022189 0.057491 -0.044638 71 0.052341 -0.066803 -0.119984 72 0.025998 0.062295 -0.046522 73 0.001692 0.003325 -0.052507 74 -0.000314 0.013526 -0.017659 75 -0.004185 0.003020 -0.035318 76 0.000047 0.013732 0.003054 77 0.006918 0.002657 -0.039140 78 0.005335 0.011684 -0.006190 79 0.000296 0.007836 0.022666 80 0.000250 -0.012292 0.011206 81 0.006310 0.014991 -0.008580 82 0.004937 -0.013487 0.013535 83 -0.003906 0.015317 -0.003588 84 -0.003718 -0.015557 0.020322 85 -0.004535 0.034948 0.100039 86 -0.003369 0.038782 0.078523 87 -0.001874 0.034660 0.093863 88 -0.003654 0.042345 0.080695 89 0.004294 0.033376 0.107703 90 0.004053 0.038272 0.084722 91 -0.007686 -0.025931 -0.101994 92 -0.000553 -0.012194 -0.107817 93 0.000358 -0.027773 -0.100015 94 0.000930 -0.009320 -0.104298 95 0.006420 -0.028577 -0.110064 96 -0.000883 -0.007003 -0.104655 97 0.000189 0.023624 0.155360 98 0.001005 0.019639 0.159547 99 0.001174 0.022975 0.152511 100 0.001242 0.020880 0.158814 101 -0.000825 0.021785 0.152132 102 -0.000626 0.020245 0.159252 103 0.002143 -0.015141 0.013391 104 0.002159 -0.020815 0.015258 105 -0.002835 -0.014854 0.014742 106 -0.001270 -0.019161 0.013379 107 0.001070 -0.013808 0.015942 108 0.000293 -0.018374 0.017077 109 0.001426 -0.170387 -0.168226 110 0.000786 -0.169405 -0.172027 111 -0.001425 -0.169396 -0.168559 112 -0.000792 -0.168770 -0.171588 113 -0.001078 -0.168249 -0.168474 114 -0.000920 -0.170533 -0.171334 115 -0.001708 0.067900 -0.202163 116 -0.001711 0.071525 -0.203455 117 0.000898 0.067510 -0.200898 118 -0.000199 0.069761 -0.204373 119 0.000505 0.065645 -0.204581 120 0.000040 0.071082 -0.203101 121 -0.000549 0.067664 -0.342097 122 -0.000406 0.066149 -0.338950 123 0.000029 0.068552 -0.337024 124 0.000273 0.067177 -0.335802 125 0.000391 0.067034 -0.350013 126 0.000330 0.064831 -0.350274 127 -0.000080 -0.029892 -0.205343 128 -0.000018 -0.030598 -0.207566 129 0.000040 -0.030760 -0.210312 130 -0.000042 -0.031061 -0.209750 131 0.000054 -0.028767 -0.197039 132 -0.000007 -0.028977 -0.195957 133 0.003989 0.080355 -0.052303 ---------------------------------------- Tot -0.038379 0.052729 -1.246431 ---------------------------------------- Max 0.726792 Res 0.098815 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.081404 constrained Stress-tensor-Voigt (kbar): -19.31 -18.76 -9.00 -0.01 -0.52 0.01 (Free)E + p*V (eV/cell) -117929.3931 Target enthalpy (eV/cell) -117981.3076 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.761 1.816 -0.021 1.738 1.744 1.737 -0.096 -0.084 -0.102 0.007 0.004 0.004 0.006 0.008 2 6.748 1.847 -0.027 1.662 1.903 1.623 -0.078 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 3 6.741 1.846 -0.026 1.643 1.898 1.641 -0.074 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 4 6.750 1.864 -0.033 1.633 1.867 1.670 -0.077 -0.132 -0.074 0.006 0.007 0.006 0.007 0.006 5 6.741 1.846 -0.026 1.643 1.898 1.640 -0.074 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 6 6.750 1.863 -0.033 1.634 1.867 1.670 -0.077 -0.132 -0.074 0.006 0.007 0.006 0.007 0.006 7 6.758 1.845 -0.027 1.626 1.925 1.655 -0.076 -0.143 -0.075 0.007 0.006 0.004 0.006 0.006 8 6.738 1.847 -0.025 1.635 1.888 1.651 -0.076 -0.134 -0.076 0.007 0.006 0.004 0.006 0.007 9 6.761 1.816 -0.021 1.738 1.744 1.737 -0.096 -0.084 -0.102 0.007 0.004 0.004 0.006 0.008 10 6.749 1.847 -0.027 1.662 1.904 1.623 -0.078 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.748 1.864 -0.033 1.661 1.876 1.632 -0.071 -0.134 -0.079 0.006 0.006 0.005 0.007 0.007 12 6.767 1.818 -0.023 1.744 1.743 1.741 -0.106 -0.085 -0.094 0.008 0.007 0.004 0.004 0.006 25 6.793 1.859 -0.040 1.759 1.740 1.746 -0.101 -0.105 -0.097 0.006 0.007 0.006 0.007 0.006 26 6.795 1.859 -0.040 1.747 1.753 1.750 -0.100 -0.107 -0.100 0.006 0.008 0.005 0.008 0.007 27 6.793 1.859 -0.040 1.759 1.740 1.746 -0.101 -0.105 -0.097 0.006 0.007 0.006 0.007 0.006 28 6.793 1.859 -0.040 1.746 1.752 1.749 -0.099 -0.107 -0.100 0.006 0.007 0.005 0.008 0.006 29 6.832 1.859 -0.046 1.785 1.747 1.771 -0.111 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.797 1.858 -0.040 1.756 1.740 1.755 -0.099 -0.105 -0.102 0.006 0.007 0.006 0.008 0.006 31 6.787 1.859 -0.039 1.747 1.750 1.740 -0.099 -0.106 -0.096 0.006 0.007 0.005 0.007 0.006 32 6.821 1.860 -0.045 1.774 1.739 1.773 -0.107 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.787 1.859 -0.039 1.747 1.750 1.740 -0.099 -0.106 -0.096 0.006 0.007 0.005 0.007 0.006 34 6.820 1.860 -0.045 1.774 1.739 1.774 -0.107 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 35 6.801 1.860 -0.042 1.747 1.755 1.756 -0.099 -0.109 -0.101 0.007 0.008 0.005 0.008 0.007 36 6.795 1.860 -0.041 1.741 1.755 1.749 -0.098 -0.107 -0.098 0.006 0.008 0.006 0.007 0.006 49 6.809 1.855 -0.040 1.758 1.752 1.759 -0.101 -0.104 -0.102 0.007 0.007 0.006 0.007 0.006 50 6.819 1.855 -0.041 1.769 1.752 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.828 1.854 -0.042 1.771 1.760 1.768 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.816 1.855 -0.041 1.767 1.751 1.761 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.829 1.854 -0.042 1.771 1.760 1.768 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.817 1.855 -0.041 1.767 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.811 1.856 -0.041 1.756 1.756 1.760 -0.101 -0.108 -0.101 0.007 0.008 0.006 0.008 0.007 56 6.825 1.856 -0.043 1.767 1.761 1.766 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.811 1.856 -0.041 1.757 1.755 1.761 -0.101 -0.107 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.825 1.856 -0.043 1.767 1.759 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.823 1.856 -0.043 1.766 1.761 1.764 -0.104 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 60 6.830 1.855 -0.043 1.768 1.763 1.771 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.765 1.749 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.156 0.361 0.220 1.969 1.980 1.970 1.981 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.229 0.213 14 11.136 0.307 0.260 1.955 1.973 1.963 1.972 1.951 0.010 0.009 0.011 0.010 0.011 0.232 0.238 0.235 15 11.157 0.362 0.220 1.969 1.980 1.970 1.981 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.229 0.213 16 11.136 0.309 0.259 1.955 1.973 1.963 1.972 1.951 0.010 0.009 0.011 0.010 0.011 0.232 0.238 0.235 17 11.146 0.301 0.294 1.979 1.968 1.969 1.981 1.969 0.006 0.007 0.009 0.006 0.004 0.223 0.231 0.200 18 11.146 0.338 0.234 1.957 1.981 1.969 1.977 1.969 0.008 0.006 0.010 0.008 0.009 0.204 0.233 0.243 19 11.146 0.330 0.246 1.949 1.975 1.965 1.976 1.960 0.010 0.009 0.011 0.008 0.011 0.234 0.234 0.229 20 11.153 0.298 0.298 1.971 1.977 1.968 1.971 1.976 0.004 0.007 0.009 0.007 0.006 0.208 0.232 0.220 21 11.146 0.330 0.246 1.949 1.975 1.965 1.976 1.960 0.010 0.009 0.011 0.008 0.011 0.234 0.234 0.229 22 11.153 0.298 0.298 1.971 1.977 1.968 1.971 1.976 0.004 0.007 0.009 0.007 0.006 0.208 0.232 0.220 23 11.131 0.318 0.249 1.955 1.974 1.960 1.973 1.955 0.011 0.009 0.011 0.009 0.011 0.231 0.234 0.231 24 11.161 0.328 0.251 1.965 1.974 1.969 1.977 1.949 0.009 0.008 0.010 0.007 0.009 0.234 0.235 0.236 37 11.206 0.394 0.208 1.977 1.979 1.975 1.978 1.972 0.006 0.005 0.008 0.006 0.006 0.232 0.226 0.235 38 11.179 0.367 0.218 1.973 1.978 1.972 1.980 1.974 0.006 0.006 0.008 0.005 0.006 0.233 0.224 0.229 39 11.169 0.336 0.235 1.976 1.979 1.973 1.979 1.974 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 40 11.194 0.381 0.213 1.974 1.979 1.973 1.979 1.975 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.231 41 11.168 0.335 0.236 1.976 1.979 1.973 1.979 1.974 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 42 11.193 0.380 0.213 1.974 1.979 1.973 1.979 1.975 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.231 43 11.201 0.390 0.209 1.974 1.978 1.974 1.979 1.976 0.006 0.005 0.008 0.005 0.006 0.231 0.224 0.236 44 11.184 0.346 0.235 1.975 1.978 1.973 1.978 1.974 0.006 0.006 0.007 0.005 0.006 0.233 0.230 0.233 45 11.189 0.356 0.229 1.975 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.006 0.006 0.228 0.229 0.238 46 11.168 0.336 0.235 1.975 1.978 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.227 0.230 47 11.199 0.388 0.210 1.974 1.978 1.974 1.979 1.976 0.006 0.005 0.008 0.005 0.006 0.231 0.224 0.236 48 11.185 0.346 0.235 1.975 1.978 1.972 1.978 1.974 0.006 0.006 0.007 0.005 0.006 0.234 0.230 0.233 61 11.167 0.329 0.237 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.227 0.232 62 11.175 0.327 0.241 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.233 0.233 63 11.169 0.328 0.238 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 64 11.160 0.318 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.227 0.232 65 11.170 0.329 0.238 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 66 11.161 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.227 0.232 67 11.167 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.227 0.229 68 11.177 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.230 0.231 69 11.180 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.231 0.230 70 11.172 0.342 0.231 1.976 1.979 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.230 71 11.179 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.231 0.230 72 11.171 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.230 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.229 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.042 0.508 0.035 0.206 0.231 0.210 0.113 0.073 0.111 0.138 0.102 0.072 0.105 0.140 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 433 MB siesta: ============================== Begin CG move = 67 ============================== outcoor: Atomic coordinates (fractional): 0.46549420 0.42717096 0.38047984 1 1 O 0.48366119 0.91175671 0.37676425 1 2 O 0.98726837 0.16941861 0.37642309 1 3 O 0.98284036 0.67254572 0.37947954 1 4 O 0.64799756 0.16957355 0.37645054 1 5 O 0.65243337 0.67262973 0.37918304 1 6 O 0.81758595 0.42164752 0.37916377 1 7 O 0.81755119 0.92271973 0.37435980 1 8 O 0.17023363 0.42706703 0.38053916 1 9 O 0.15205331 0.91177034 0.37694127 1 10 O 0.31784519 0.16038158 0.37962032 1 11 O 0.31776334 0.64747316 0.38041532 1 12 O 0.65094058 0.33806013 0.36977607 2 13 Zn 0.65264469 0.83664465 0.36582993 2 14 Zn 0.98438366 0.33802848 0.36980522 2 15 Zn 0.98282166 0.83661594 0.36623380 2 16 Zn 0.31770043 0.30902801 0.36139782 2 17 Zn 0.31778625 0.82863601 0.36801601 2 18 Zn 0.48451991 0.07860564 0.36764664 2 19 Zn 0.50621889 0.59730656 0.36084022 2 20 Zn 0.15105260 0.07868206 0.36775592 2 21 Zn 0.12904316 0.59739337 0.36097291 2 22 Zn 0.81772821 0.09010119 0.36570854 2 23 Zn 0.81770958 0.58791028 0.36875634 2 24 Zn 0.64810705 0.33624361 0.32575004 1 25 O 0.65262104 0.82962739 0.32259693 1 26 O 0.98733907 0.33629948 0.32578303 1 27 O 0.98297783 0.82955168 0.32287958 1 28 O 0.31788220 0.33043684 0.32132258 1 29 O 0.31774225 0.82908459 0.32464930 1 30 O 0.48506269 0.08228216 0.32344600 1 31 O 0.48505918 0.58386738 0.32053933 1 32 O 0.15053541 0.08228914 0.32355466 1 33 O 0.15086964 0.58357133 0.32072405 1 34 O 0.81764088 0.08834697 0.32225918 1 35 O 0.81773558 0.57994071 0.32431761 1 36 O 0.81772850 0.41253255 0.31074492 2 37 Zn 0.81794087 0.92230842 0.30970401 2 38 Zn 0.14938157 0.41313952 0.30890461 2 39 Zn 0.15090541 0.91353747 0.30989318 2 40 Zn 0.48616295 0.41327452 0.30888436 2 41 Zn 0.48434971 0.91355380 0.30986506 2 42 Zn 0.64941441 0.17114151 0.30942369 2 43 Zn 0.65942922 0.66421929 0.30772908 2 44 Zn 0.31769018 0.16001817 0.30802419 2 45 Zn 0.31779030 0.67019245 0.30745088 2 46 Zn 0.98604247 0.17111795 0.30948280 2 47 Zn 0.97563376 0.66432761 0.30782214 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31787393 0.50007497 0.39218539 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 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 -7.2298 D Electric field for dipole correction = 0.000000 0.000000 0.001998 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.2244 -117981.1519 -117981.2282 0.0616 -5.0848 Dipole moment in unit cell = 0.0000 0.0000 -8.2870 D Electric field for dipole correction = 0.000000 0.000000 0.002291 Ry/Bohr/e siesta: 2 -117981.3408 -117981.1937 -117981.2718 0.2810 -4.8595 Dipole moment in unit cell = 0.0000 0.0000 -7.3839 D Electric field for dipole correction = 0.000000 0.000000 0.002041 Ry/Bohr/e siesta: 3 -117981.2250 -117981.1613 -117981.2481 0.0507 -5.0586 Dipole moment in unit cell = 0.0000 0.0000 -7.3879 D Electric field for dipole correction = 0.000000 0.000000 0.002042 Ry/Bohr/e siesta: 4 -117981.2250 -117981.1632 -117981.2384 0.0485 -5.0569 Dipole moment in unit cell = 0.0000 0.0000 -7.3076 D Electric field for dipole correction = 0.000000 0.000000 0.002020 Ry/Bohr/e siesta: 5 -117981.2235 -117981.1743 -117981.2495 0.0374 -5.0627 Dipole moment in unit cell = 0.0000 0.0000 -7.3070 D Electric field for dipole correction = 0.000000 0.000000 0.002020 Ry/Bohr/e siesta: 6 -117981.2234 -117981.1842 -117981.2609 0.0304 -5.0639 Dipole moment in unit cell = 0.0000 0.0000 -7.3715 D Electric field for dipole correction = 0.000000 0.000000 0.002038 Ry/Bohr/e siesta: 7 -117981.2257 -117981.2021 -117981.2784 0.0156 -5.0544 Dipole moment in unit cell = 0.0000 0.0000 -7.2690 D Electric field for dipole correction = 0.000000 0.000000 0.002009 Ry/Bohr/e siesta: 8 -117981.2241 -117981.2156 -117981.2901 0.0092 -5.0695 Dipole moment in unit cell = 0.0000 0.0000 -7.2327 D Electric field for dipole correction = 0.000000 0.000000 0.001999 Ry/Bohr/e siesta: 9 -117981.2236 -117981.2181 -117981.2939 0.0074 -5.0732 Dipole moment in unit cell = 0.0000 0.0000 -7.2555 D Electric field for dipole correction = 0.000000 0.000000 0.002005 Ry/Bohr/e siesta: 10 -117981.2234 -117981.2185 -117981.2953 0.0024 -5.0705 Dipole moment in unit cell = 0.0000 0.0000 -7.2390 D Electric field for dipole correction = 0.000000 0.000000 0.002001 Ry/Bohr/e siesta: 11 -117981.2230 -117981.2197 -117981.2962 0.0021 -5.0727 Dipole moment in unit cell = 0.0000 0.0000 -7.2785 D Electric field for dipole correction = 0.000000 0.000000 0.002012 Ry/Bohr/e siesta: 12 -117981.2230 -117981.2204 -117981.2973 0.0013 -5.0683 Dipole moment in unit cell = 0.0000 0.0000 -7.2791 D Electric field for dipole correction = 0.000000 0.000000 0.002012 Ry/Bohr/e siesta: 13 -117981.2229 -117981.2205 -117981.2969 0.0012 -5.0681 Dipole moment in unit cell = 0.0000 0.0000 -7.2774 D Electric field for dipole correction = 0.000000 0.000000 0.002011 Ry/Bohr/e siesta: 14 -117981.2229 -117981.2213 -117981.2977 0.0010 -5.0696 Dipole moment in unit cell = 0.0000 0.0000 -7.2783 D Electric field for dipole correction = 0.000000 0.000000 0.002012 Ry/Bohr/e siesta: 15 -117981.2229 -117981.2213 -117981.2978 0.0008 -5.0696 Dipole moment in unit cell = 0.0000 0.0000 -7.2722 D Electric field for dipole correction = 0.000000 0.000000 0.002010 Ry/Bohr/e siesta: 16 -117981.2228 -117981.2217 -117981.2982 0.0006 -5.0708 Dipole moment in unit cell = 0.0000 0.0000 -7.2692 D Electric field for dipole correction = 0.000000 0.000000 0.002009 Ry/Bohr/e siesta: 17 -117981.2228 -117981.2218 -117981.2985 0.0006 -5.0713 Dipole moment in unit cell = 0.0000 0.0000 -7.2690 D Electric field for dipole correction = 0.000000 0.000000 0.002009 Ry/Bohr/e siesta: 18 -117981.2227 -117981.2219 -117981.2986 0.0004 -5.0713 Dipole moment in unit cell = 0.0000 0.0000 -7.2722 D Electric field for dipole correction = 0.000000 0.000000 0.002010 Ry/Bohr/e siesta: E_KS(eV) = -117981.2218 siesta: Atomic forces (eV/Ang): 1 0.015826 -0.005034 -0.020846 2 -0.002384 -0.031781 -0.010979 3 0.023747 0.010584 -0.037005 4 -0.062740 0.040656 0.023405 5 -0.003795 -0.014875 -0.050447 6 0.079702 0.076866 0.022661 7 0.016795 0.000190 0.038031 8 -0.000851 0.030915 -0.029675 9 -0.032893 -0.010399 -0.022329 10 0.007619 -0.022396 -0.000263 11 0.002914 -0.056745 -0.010319 12 0.003889 -0.031149 -0.001405 13 0.028687 -0.017031 -0.028256 14 -0.002258 -0.006738 0.048474 15 -0.021240 -0.004606 -0.034817 16 0.008512 -0.007530 -0.016507 17 0.001678 -0.030508 0.083385 18 -0.015223 -0.017635 -0.002063 19 0.028335 0.067402 0.016754 20 -0.075898 -0.043927 -0.065935 21 -0.039513 0.035505 -0.020771 22 0.059742 -0.039850 -0.070088 23 -0.024325 -0.009806 0.080086 24 0.012982 0.052853 0.099301 25 -0.015143 -0.020152 0.000612 26 0.022086 0.048088 -0.033171 27 0.017820 -0.023396 0.001979 28 -0.026760 0.053788 -0.039077 29 -0.009928 -0.076458 0.038764 30 -0.005194 0.007284 0.025127 31 -0.044116 0.004249 -0.080253 32 -0.046051 0.012779 0.051481 33 0.033804 -0.001021 -0.097726 34 -0.016601 0.043344 0.021994 35 0.002417 0.125490 0.042710 36 -0.023279 0.043557 -0.001342 37 0.002691 0.001609 0.060802 38 -0.003653 -0.521989 -0.036361 39 0.005642 0.013334 -0.037281 40 -0.000452 0.012669 -0.008987 41 -0.008166 -0.015387 -0.029918 42 0.006926 0.012883 -0.016274 43 -0.053159 -0.019047 -0.032110 44 0.029570 0.013205 -0.025307 45 0.003044 0.028041 -0.023094 46 -0.024723 0.006218 -0.027998 47 0.057926 -0.023195 -0.015224 48 0.079988 0.012347 0.014460 49 -0.000489 -0.019266 0.725035 50 0.005030 -0.000498 0.276455 51 -0.010283 -0.007939 0.122143 52 0.065098 -0.035279 0.432423 53 0.011324 -0.010405 0.107275 54 -0.067968 -0.041957 0.412507 55 -0.051785 0.120574 0.624138 56 0.054123 -0.021132 0.193645 57 0.048509 0.113985 0.561662 58 -0.053133 -0.029127 0.136529 59 -0.003191 0.001138 0.287229 60 -0.002161 0.042392 0.041384 61 -0.014991 0.032099 0.127657 62 -0.009882 -0.054888 -0.051525 63 0.069663 0.009521 0.065405 64 0.020893 0.003154 0.037534 65 -0.046025 0.004740 0.068470 66 -0.003793 -0.000548 0.046604 67 -0.002315 -0.043491 -0.084271 68 -0.000439 0.053944 -0.136952 69 -0.041663 -0.063088 -0.113881 70 -0.026470 0.054046 -0.037226 71 0.047966 -0.063987 -0.121258 72 0.029758 0.057541 -0.036531 73 0.001909 0.005022 -0.052918 74 -0.000150 0.012411 -0.018900 75 -0.003754 0.003351 -0.035753 76 0.000045 0.013423 0.000664 77 0.006272 0.002899 -0.039145 78 0.004935 0.011665 -0.007946 79 0.000321 0.007455 0.021442 80 0.000026 -0.011674 0.010477 81 0.005595 0.014357 -0.008423 82 0.004798 -0.013075 0.013089 83 -0.003197 0.014870 -0.003530 84 -0.003320 -0.014962 0.019431 85 -0.004497 0.034722 0.099690 86 -0.003153 0.038620 0.079312 87 -0.001738 0.034832 0.094433 88 -0.003439 0.042051 0.081800 89 0.004134 0.033133 0.107633 90 0.003644 0.038166 0.085971 91 -0.007247 -0.025519 -0.101172 92 -0.000432 -0.012521 -0.107561 93 0.000279 -0.027332 -0.099974 94 0.000764 -0.009681 -0.103722 95 0.006053 -0.027984 -0.109259 96 -0.000846 -0.007273 -0.104192 97 0.000157 0.023538 0.155044 98 0.000969 0.019691 0.159086 99 0.001186 0.022979 0.152330 100 0.001189 0.020909 0.158442 101 -0.000786 0.021780 0.151915 102 -0.000560 0.020280 0.158828 103 0.002168 -0.015176 0.013213 104 0.002189 -0.020698 0.015021 105 -0.002774 -0.014900 0.014400 106 -0.001271 -0.019071 0.013065 107 0.000976 -0.013829 0.015699 108 0.000249 -0.018282 0.016803 109 0.001378 -0.170459 -0.168126 110 0.000777 -0.169456 -0.171847 111 -0.001354 -0.169459 -0.168481 112 -0.000752 -0.168798 -0.171451 113 -0.001095 -0.168301 -0.168402 114 -0.000956 -0.170539 -0.171243 115 -0.001670 0.067877 -0.202196 116 -0.001694 0.071527 -0.203406 117 0.000829 0.067491 -0.200911 118 -0.000239 0.069751 -0.204289 119 0.000538 0.065603 -0.204526 120 0.000064 0.071085 -0.203018 121 -0.000544 0.067665 -0.342338 122 -0.000399 0.066116 -0.339189 123 0.000025 0.068559 -0.337237 124 0.000292 0.067157 -0.336032 125 0.000385 0.067040 -0.350234 126 0.000317 0.064811 -0.350517 127 -0.000079 -0.029852 -0.205098 128 -0.000017 -0.030568 -0.207313 129 0.000041 -0.030718 -0.210064 130 -0.000041 -0.031027 -0.209499 131 0.000052 -0.028724 -0.196794 132 -0.000010 -0.028946 -0.195704 133 0.000024 0.070775 -0.053245 ---------------------------------------- Tot 0.018337 -0.322481 -1.297220 ---------------------------------------- Max 0.725035 Res 0.104785 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.521989 constrained Stress-tensor-Voigt (kbar): -19.23 -18.75 -8.89 -0.03 -0.53 0.02 (Free)E + p*V (eV/cell) -117929.5989 Target enthalpy (eV/cell) -117981.2986 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.761 1.816 -0.021 1.739 1.743 1.738 -0.096 -0.084 -0.102 0.007 0.004 0.004 0.006 0.008 2 6.748 1.847 -0.027 1.663 1.902 1.623 -0.077 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 3 6.740 1.846 -0.026 1.643 1.898 1.640 -0.074 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 4 6.751 1.863 -0.033 1.634 1.867 1.671 -0.077 -0.132 -0.074 0.006 0.007 0.006 0.007 0.006 5 6.739 1.847 -0.026 1.643 1.897 1.639 -0.074 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 6 6.752 1.863 -0.033 1.635 1.868 1.670 -0.077 -0.133 -0.074 0.006 0.007 0.006 0.007 0.006 7 6.758 1.845 -0.028 1.626 1.925 1.656 -0.076 -0.143 -0.075 0.007 0.006 0.004 0.006 0.006 8 6.738 1.847 -0.025 1.636 1.886 1.650 -0.076 -0.134 -0.076 0.007 0.006 0.004 0.006 0.007 9 6.761 1.816 -0.021 1.739 1.743 1.737 -0.096 -0.084 -0.102 0.007 0.004 0.004 0.006 0.008 10 6.748 1.847 -0.027 1.662 1.903 1.623 -0.078 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.746 1.864 -0.032 1.661 1.874 1.631 -0.071 -0.133 -0.078 0.006 0.006 0.005 0.007 0.007 12 6.767 1.818 -0.023 1.745 1.743 1.741 -0.106 -0.085 -0.095 0.008 0.007 0.004 0.004 0.006 25 6.793 1.859 -0.040 1.759 1.739 1.746 -0.101 -0.105 -0.097 0.006 0.007 0.006 0.007 0.006 26 6.793 1.859 -0.040 1.745 1.752 1.751 -0.099 -0.107 -0.100 0.006 0.007 0.005 0.008 0.007 27 6.793 1.859 -0.040 1.760 1.739 1.746 -0.101 -0.105 -0.097 0.006 0.007 0.006 0.007 0.006 28 6.791 1.859 -0.040 1.744 1.750 1.750 -0.099 -0.107 -0.100 0.006 0.007 0.005 0.008 0.006 29 6.831 1.860 -0.046 1.785 1.746 1.771 -0.111 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.797 1.859 -0.040 1.756 1.740 1.755 -0.099 -0.105 -0.102 0.006 0.007 0.006 0.008 0.006 31 6.787 1.859 -0.039 1.747 1.749 1.740 -0.099 -0.106 -0.096 0.006 0.007 0.005 0.007 0.006 32 6.821 1.860 -0.045 1.774 1.740 1.773 -0.107 -0.101 -0.107 0.007 0.008 0.006 0.008 0.007 33 6.786 1.859 -0.039 1.747 1.748 1.740 -0.099 -0.106 -0.096 0.006 0.007 0.005 0.007 0.006 34 6.819 1.860 -0.045 1.773 1.738 1.773 -0.107 -0.100 -0.107 0.007 0.008 0.006 0.008 0.007 35 6.806 1.860 -0.043 1.747 1.758 1.758 -0.099 -0.109 -0.101 0.007 0.008 0.005 0.008 0.007 36 6.794 1.861 -0.041 1.740 1.755 1.749 -0.098 -0.107 -0.098 0.006 0.008 0.006 0.007 0.006 49 6.809 1.855 -0.040 1.758 1.752 1.759 -0.101 -0.104 -0.102 0.007 0.007 0.006 0.007 0.006 50 6.819 1.855 -0.041 1.768 1.752 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.828 1.854 -0.042 1.771 1.760 1.768 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.816 1.855 -0.041 1.767 1.751 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.829 1.854 -0.042 1.771 1.760 1.768 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.817 1.855 -0.041 1.767 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.811 1.856 -0.041 1.756 1.756 1.760 -0.101 -0.107 -0.101 0.007 0.008 0.006 0.008 0.007 56 6.825 1.856 -0.043 1.766 1.761 1.766 -0.105 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 57 6.811 1.856 -0.041 1.757 1.754 1.761 -0.101 -0.107 -0.101 0.007 0.008 0.006 0.008 0.007 58 6.824 1.856 -0.043 1.767 1.759 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.822 1.856 -0.043 1.765 1.760 1.764 -0.104 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 60 6.830 1.855 -0.043 1.768 1.763 1.771 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.765 1.749 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.156 0.361 0.221 1.969 1.980 1.970 1.981 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.229 0.213 14 11.137 0.308 0.259 1.956 1.973 1.963 1.972 1.952 0.010 0.009 0.011 0.010 0.011 0.232 0.238 0.235 15 11.157 0.362 0.220 1.969 1.980 1.970 1.981 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.229 0.213 16 11.137 0.310 0.258 1.955 1.973 1.963 1.972 1.951 0.010 0.009 0.011 0.010 0.011 0.232 0.238 0.235 17 11.147 0.302 0.293 1.979 1.967 1.968 1.981 1.969 0.006 0.007 0.009 0.006 0.004 0.224 0.230 0.200 18 11.147 0.339 0.234 1.957 1.981 1.969 1.977 1.970 0.008 0.006 0.010 0.008 0.009 0.204 0.233 0.243 19 11.146 0.330 0.246 1.949 1.975 1.965 1.976 1.960 0.010 0.009 0.011 0.008 0.011 0.234 0.234 0.229 20 11.153 0.297 0.298 1.971 1.977 1.969 1.971 1.976 0.004 0.007 0.009 0.007 0.006 0.209 0.232 0.220 21 11.146 0.330 0.246 1.949 1.975 1.965 1.976 1.960 0.010 0.009 0.011 0.008 0.011 0.234 0.234 0.229 22 11.153 0.298 0.298 1.971 1.977 1.968 1.971 1.976 0.004 0.007 0.009 0.007 0.006 0.208 0.232 0.220 23 11.131 0.318 0.249 1.955 1.974 1.961 1.973 1.955 0.011 0.009 0.011 0.009 0.011 0.231 0.233 0.231 24 11.161 0.329 0.250 1.965 1.974 1.969 1.977 1.949 0.009 0.008 0.010 0.007 0.009 0.233 0.235 0.236 37 11.206 0.393 0.209 1.977 1.979 1.975 1.978 1.972 0.006 0.005 0.008 0.006 0.006 0.233 0.226 0.235 38 11.179 0.367 0.219 1.973 1.978 1.972 1.980 1.974 0.007 0.006 0.008 0.005 0.006 0.233 0.224 0.229 39 11.169 0.336 0.235 1.976 1.979 1.973 1.979 1.974 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 40 11.196 0.384 0.211 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.231 41 11.168 0.335 0.236 1.976 1.979 1.973 1.979 1.974 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 42 11.194 0.381 0.213 1.974 1.979 1.973 1.979 1.975 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.231 43 11.201 0.389 0.209 1.975 1.978 1.974 1.979 1.976 0.006 0.005 0.008 0.005 0.006 0.231 0.224 0.236 44 11.184 0.346 0.235 1.975 1.978 1.973 1.978 1.974 0.006 0.006 0.007 0.005 0.006 0.233 0.230 0.232 45 11.191 0.360 0.227 1.975 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.006 0.006 0.228 0.230 0.238 46 11.168 0.337 0.234 1.975 1.978 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.227 0.230 47 11.200 0.388 0.210 1.975 1.978 1.974 1.979 1.976 0.006 0.005 0.008 0.005 0.006 0.231 0.224 0.236 48 11.185 0.348 0.234 1.975 1.978 1.972 1.978 1.974 0.006 0.006 0.007 0.005 0.006 0.234 0.230 0.232 61 11.168 0.329 0.237 1.976 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.227 0.232 62 11.175 0.327 0.241 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.233 0.233 63 11.170 0.329 0.238 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 64 11.160 0.318 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.230 0.226 0.232 65 11.170 0.329 0.238 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 66 11.161 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.227 0.232 67 11.167 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.227 0.229 68 11.177 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.230 0.231 69 11.180 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.231 0.230 70 11.171 0.342 0.231 1.976 1.979 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.230 71 11.179 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.231 0.230 72 11.171 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.230 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.229 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.040 0.507 0.035 0.207 0.231 0.210 0.112 0.072 0.110 0.137 0.102 0.072 0.105 0.140 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 436 MB siesta: ============================== Begin CG move = 68 ============================== outcoor: Atomic coordinates (fractional): 0.46553652 0.42686801 0.38044042 1 1 O 0.48362825 0.91162354 0.37669171 1 2 O 0.98708507 0.16940819 0.37632918 1 3 O 0.98251689 0.67257395 0.37949658 1 4 O 0.64823522 0.16949260 0.37635363 1 5 O 0.65279666 0.67266853 0.37928628 1 6 O 0.81765711 0.42188808 0.37903865 1 7 O 0.81753197 0.92273760 0.37434436 1 8 O 0.17013035 0.42682566 0.38048509 1 9 O 0.15206899 0.91168208 0.37681774 1 10 O 0.31783170 0.15979530 0.37945294 1 11 O 0.31775495 0.64738698 0.38038879 1 12 O 0.65101224 0.33803783 0.36973782 2 13 Zn 0.65268166 0.83652429 0.36592999 2 14 Zn 0.98436372 0.33802024 0.36975533 2 15 Zn 0.98276421 0.83656609 0.36629229 2 16 Zn 0.31771415 0.30878699 0.36145897 2 17 Zn 0.31775669 0.82856937 0.36797186 2 18 Zn 0.48477867 0.07867384 0.36758369 2 19 Zn 0.50625128 0.59727469 0.36083788 2 20 Zn 0.15074787 0.07868304 0.36765779 2 21 Zn 0.12900138 0.59729944 0.36096249 2 22 Zn 0.81765239 0.08990422 0.36568218 2 23 Zn 0.81772520 0.58815596 0.36856462 2 24 Zn 0.64805651 0.33602310 0.32570518 1 25 O 0.65205604 0.82924325 0.32267825 1 26 O 0.98738544 0.33605905 0.32571601 1 27 O 0.98352962 0.82922464 0.32289920 1 28 O 0.31781337 0.33020978 0.32136387 1 29 O 0.31770074 0.82897355 0.32464147 1 30 O 0.48489718 0.08227964 0.32328538 1 31 O 0.48489261 0.58374552 0.32058961 1 32 O 0.15064712 0.08225738 0.32334608 1 33 O 0.15112710 0.58338752 0.32076080 1 34 O 0.81763842 0.08720135 0.32218071 1 35 O 0.81789567 0.58019346 0.32423913 1 36 O 0.81770784 0.41255501 0.31077225 2 37 Zn 0.81790219 0.91973440 0.30968317 2 38 Zn 0.14946387 0.41306235 0.30887752 2 39 Zn 0.15099295 0.91358794 0.30987483 2 40 Zn 0.48605181 0.41313500 0.30887316 2 41 Zn 0.48428240 0.91359692 0.30985492 2 42 Zn 0.64959233 0.17093531 0.30939729 2 43 Zn 0.65938682 0.66409067 0.30769215 2 44 Zn 0.31769376 0.16022072 0.30794532 2 45 Zn 0.31779911 0.67015479 0.30743765 2 46 Zn 0.98585145 0.17092941 0.30946395 2 47 Zn 0.97641205 0.66413225 0.30781085 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31784495 0.49988157 0.39212052 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 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 -7.2809 D Electric field for dipole correction = 0.000000 0.000000 0.002012 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.2343 -117981.2982 -117981.3750 0.0162 -5.0561 Dipole moment in unit cell = 0.0000 0.0000 -6.9727 D Electric field for dipole correction = 0.000000 0.000000 0.001927 Ry/Bohr/e siesta: 2 -117981.3569 -117981.2235 -117981.2991 0.5463 -5.1007 Dipole moment in unit cell = 0.0000 0.0000 -7.2620 D Electric field for dipole correction = 0.000000 0.000000 0.002007 Ry/Bohr/e siesta: 3 -117981.2333 -117981.2943 -117981.3758 0.0151 -5.0618 Dipole moment in unit cell = 0.0000 0.0000 -7.2458 D Electric field for dipole correction = 0.000000 0.000000 0.002003 Ry/Bohr/e siesta: 4 -117981.2328 -117981.2902 -117981.3659 0.0141 -5.0665 Dipole moment in unit cell = 0.0000 0.0000 -7.2396 D Electric field for dipole correction = 0.000000 0.000000 0.002001 Ry/Bohr/e siesta: 5 -117981.2323 -117981.2815 -117981.3574 0.0120 -5.0692 Dipole moment in unit cell = 0.0000 0.0000 -7.2392 D Electric field for dipole correction = 0.000000 0.000000 0.002001 Ry/Bohr/e siesta: 6 -117981.2322 -117981.2770 -117981.3531 0.0109 -5.0699 Dipole moment in unit cell = 0.0000 0.0000 -7.2484 D Electric field for dipole correction = 0.000000 0.000000 0.002003 Ry/Bohr/e siesta: 7 -117981.2314 -117981.2598 -117981.3361 0.0068 -5.0696 Dipole moment in unit cell = 0.0000 0.0000 -7.2609 D Electric field for dipole correction = 0.000000 0.000000 0.002007 Ry/Bohr/e siesta: 8 -117981.2316 -117981.2495 -117981.3263 0.0044 -5.0682 Dipole moment in unit cell = 0.0000 0.0000 -7.2651 D Electric field for dipole correction = 0.000000 0.000000 0.002008 Ry/Bohr/e siesta: 9 -117981.2316 -117981.2439 -117981.3205 0.0030 -5.0682 Dipole moment in unit cell = 0.0000 0.0000 -7.2695 D Electric field for dipole correction = 0.000000 0.000000 0.002009 Ry/Bohr/e siesta: 10 -117981.2316 -117981.2364 -117981.3129 0.0016 -5.0688 Dipole moment in unit cell = 0.0000 0.0000 -7.2683 D Electric field for dipole correction = 0.000000 0.000000 0.002009 Ry/Bohr/e siesta: 11 -117981.2315 -117981.2361 -117981.3124 0.0015 -5.0688 Dipole moment in unit cell = 0.0000 0.0000 -7.2541 D Electric field for dipole correction = 0.000000 0.000000 0.002005 Ry/Bohr/e siesta: 12 -117981.2316 -117981.2339 -117981.3103 0.0008 -5.0700 Dipole moment in unit cell = 0.0000 0.0000 -7.2585 D Electric field for dipole correction = 0.000000 0.000000 0.002006 Ry/Bohr/e siesta: 13 -117981.2317 -117981.2331 -117981.3096 0.0011 -5.0691 Dipole moment in unit cell = 0.0000 0.0000 -7.2580 D Electric field for dipole correction = 0.000000 0.000000 0.002006 Ry/Bohr/e siesta: 14 -117981.2317 -117981.2328 -117981.3091 0.0008 -5.0692 Dipole moment in unit cell = 0.0000 0.0000 -7.2565 D Electric field for dipole correction = 0.000000 0.000000 0.002006 Ry/Bohr/e siesta: 15 -117981.2317 -117981.2321 -117981.3084 0.0005 -5.0685 Dipole moment in unit cell = 0.0000 0.0000 -7.2572 D Electric field for dipole correction = 0.000000 0.000000 0.002006 Ry/Bohr/e siesta: 16 -117981.2317 -117981.2321 -117981.3085 0.0005 -5.0683 Dipole moment in unit cell = 0.0000 0.0000 -7.2567 D Electric field for dipole correction = 0.000000 0.000000 0.002006 Ry/Bohr/e siesta: E_KS(eV) = -117981.2320 siesta: Atomic forces (eV/Ang): 1 -0.001945 0.009354 -0.006513 2 -0.006765 0.004203 -0.006711 3 0.031112 0.008000 -0.023629 4 0.003032 0.013856 0.008846 5 -0.022824 0.001005 -0.029376 6 0.002715 0.026913 -0.000099 7 0.008113 -0.009408 0.023438 8 0.003810 0.009069 -0.015242 9 -0.013430 0.001054 -0.006063 10 0.005428 0.003232 0.003457 11 -0.004435 -0.045387 0.011387 12 0.002738 -0.053411 0.008686 13 0.028231 -0.011712 -0.019032 14 -0.002452 0.002923 0.021947 15 -0.024781 -0.007617 -0.025521 16 0.005781 -0.004988 -0.012851 17 -0.000350 -0.013983 0.028534 18 -0.005208 -0.012809 0.005625 19 0.007458 0.003486 0.012500 20 -0.019831 -0.003071 -0.019815 21 -0.014778 0.011414 -0.018850 22 0.021422 -0.001716 -0.023068 23 -0.003047 -0.012469 0.032970 24 0.002805 -0.006800 0.050250 25 -0.005563 -0.003780 0.007668 26 0.021549 0.030473 -0.029140 27 0.008225 -0.000129 0.015863 28 -0.027066 0.031937 -0.022478 29 -0.004418 -0.040977 0.035439 30 -0.000220 0.008992 0.014721 31 -0.026345 0.005976 -0.040715 32 -0.021607 0.004148 0.028312 33 0.021400 0.003962 -0.041944 34 -0.019403 0.028172 0.013054 35 0.000758 0.084386 0.020934 36 -0.018117 0.024611 -0.001860 37 0.004349 -0.006168 0.046335 38 -0.004592 -0.012703 -0.013443 39 0.001702 0.008639 -0.015230 40 -0.000978 0.002761 -0.013539 41 -0.010843 0.002602 -0.007572 42 0.004091 0.004805 -0.015596 43 -0.026354 -0.017743 -0.010799 44 0.001170 0.003712 -0.016195 45 0.000302 0.009627 -0.024735 46 -0.014803 0.012365 -0.019182 47 0.033256 -0.022842 -0.003777 48 0.013428 0.009753 0.003120 49 -0.001435 -0.015226 0.727091 50 0.002832 -0.022267 0.267802 51 -0.007172 -0.003441 0.115556 52 0.065049 -0.042363 0.417768 53 0.008374 -0.007146 0.106955 54 -0.065971 -0.048706 0.404137 55 -0.051376 0.123057 0.609813 56 0.052294 -0.019976 0.187932 57 0.046705 0.117009 0.545236 58 -0.049985 -0.029855 0.133163 59 -0.002033 0.009855 0.250089 60 -0.002336 0.039213 0.040343 61 -0.013706 0.031912 0.140962 62 -0.007434 -0.060562 -0.051902 63 0.072367 0.009810 0.067933 64 0.019711 0.001396 0.032919 65 -0.050009 0.004741 0.072484 66 -0.003402 -0.001263 0.038778 67 -0.001921 -0.045673 -0.089562 68 -0.001310 0.057865 -0.138046 69 -0.046327 -0.067760 -0.112312 70 -0.022092 0.057540 -0.043989 71 0.052171 -0.067073 -0.120062 72 0.025983 0.062314 -0.045747 73 0.001618 0.003335 -0.052872 74 -0.000300 0.013771 -0.017557 75 -0.004143 0.003128 -0.035683 76 0.000007 0.013799 0.003144 77 0.006919 0.002722 -0.039577 78 0.005380 0.011759 -0.006055 79 0.000333 0.008010 0.022611 80 0.000261 -0.012660 0.011124 81 0.006285 0.015134 -0.008698 82 0.004888 -0.013879 0.013594 83 -0.003907 0.015436 -0.003657 84 -0.003654 -0.015856 0.020423 85 -0.004543 0.034901 0.100223 86 -0.003339 0.038771 0.078474 87 -0.001877 0.034659 0.094064 88 -0.003644 0.042350 0.080667 89 0.004303 0.033328 0.107860 90 0.004005 0.038261 0.084697 91 -0.007664 -0.025938 -0.101940 92 -0.000554 -0.012176 -0.107680 93 0.000352 -0.027804 -0.099979 94 0.000927 -0.009265 -0.104215 95 0.006400 -0.028564 -0.110022 96 -0.000889 -0.006984 -0.104535 97 0.000183 0.023581 0.155370 98 0.001002 0.019665 0.159548 99 0.001189 0.022949 0.152516 100 0.001252 0.020920 0.158818 101 -0.000847 0.021751 0.152132 102 -0.000624 0.020291 0.159263 103 0.002138 -0.015132 0.013353 104 0.002152 -0.020801 0.015233 105 -0.002844 -0.014842 0.014728 106 -0.001283 -0.019131 0.013358 107 0.001075 -0.013801 0.015918 108 0.000308 -0.018368 0.017061 109 0.001428 -0.170348 -0.168235 110 0.000785 -0.169381 -0.172019 111 -0.001418 -0.169359 -0.168570 112 -0.000791 -0.168745 -0.171582 113 -0.001077 -0.168203 -0.168464 114 -0.000925 -0.170507 -0.171316 115 -0.001710 0.067846 -0.202167 116 -0.001711 0.071493 -0.203476 117 0.000897 0.067459 -0.200898 118 -0.000200 0.069730 -0.204392 119 0.000509 0.065591 -0.204586 120 0.000044 0.071050 -0.203129 121 -0.000555 0.067682 -0.342008 122 -0.000403 0.066163 -0.338847 123 0.000038 0.068561 -0.336946 124 0.000281 0.067190 -0.335684 125 0.000398 0.067053 -0.349915 126 0.000327 0.064849 -0.350172 127 -0.000079 -0.029899 -0.205438 128 -0.000017 -0.030612 -0.207661 129 0.000041 -0.030766 -0.210407 130 -0.000042 -0.031076 -0.209846 131 0.000053 -0.028773 -0.197134 132 -0.000008 -0.028992 -0.196051 133 0.003887 0.079792 -0.051920 ---------------------------------------- Tot -0.037689 0.048238 -1.251703 ---------------------------------------- Max 0.727091 Res 0.098854 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.084386 constrained Stress-tensor-Voigt (kbar): -19.31 -18.76 -8.99 -0.01 -0.52 0.01 (Free)E + p*V (eV/cell) -117929.3968 Target enthalpy (eV/cell) -117981.3084 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.761 1.816 -0.021 1.738 1.744 1.737 -0.096 -0.084 -0.102 0.007 0.004 0.004 0.006 0.008 2 6.748 1.847 -0.027 1.662 1.903 1.623 -0.078 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 3 6.741 1.846 -0.026 1.643 1.898 1.641 -0.074 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 4 6.750 1.864 -0.033 1.633 1.867 1.670 -0.077 -0.132 -0.074 0.006 0.007 0.006 0.007 0.006 5 6.741 1.846 -0.026 1.643 1.898 1.640 -0.074 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 6 6.750 1.863 -0.033 1.634 1.867 1.670 -0.077 -0.132 -0.074 0.006 0.007 0.006 0.007 0.006 7 6.758 1.845 -0.027 1.626 1.925 1.655 -0.076 -0.143 -0.075 0.007 0.006 0.004 0.006 0.006 8 6.738 1.847 -0.025 1.635 1.888 1.651 -0.076 -0.134 -0.076 0.007 0.006 0.004 0.006 0.007 9 6.761 1.816 -0.021 1.738 1.744 1.737 -0.096 -0.084 -0.102 0.007 0.004 0.004 0.006 0.008 10 6.749 1.847 -0.027 1.662 1.904 1.623 -0.078 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.748 1.864 -0.033 1.661 1.876 1.632 -0.071 -0.134 -0.079 0.006 0.006 0.005 0.007 0.007 12 6.767 1.818 -0.023 1.744 1.743 1.741 -0.106 -0.085 -0.094 0.008 0.007 0.004 0.004 0.006 25 6.793 1.859 -0.040 1.759 1.740 1.746 -0.101 -0.105 -0.097 0.006 0.007 0.006 0.007 0.006 26 6.795 1.859 -0.040 1.747 1.753 1.750 -0.100 -0.107 -0.100 0.006 0.008 0.005 0.008 0.007 27 6.793 1.859 -0.040 1.759 1.740 1.746 -0.101 -0.105 -0.097 0.006 0.007 0.006 0.007 0.006 28 6.793 1.859 -0.040 1.746 1.752 1.749 -0.099 -0.107 -0.100 0.006 0.007 0.005 0.008 0.006 29 6.832 1.859 -0.046 1.785 1.747 1.771 -0.111 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.797 1.859 -0.040 1.756 1.740 1.755 -0.099 -0.105 -0.102 0.006 0.007 0.006 0.008 0.006 31 6.787 1.859 -0.039 1.747 1.750 1.740 -0.099 -0.106 -0.096 0.006 0.007 0.005 0.007 0.006 32 6.821 1.860 -0.045 1.774 1.739 1.773 -0.107 -0.100 -0.107 0.007 0.008 0.006 0.008 0.007 33 6.787 1.859 -0.039 1.747 1.750 1.740 -0.099 -0.106 -0.096 0.006 0.007 0.005 0.007 0.006 34 6.820 1.860 -0.045 1.774 1.738 1.774 -0.107 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 35 6.802 1.860 -0.042 1.747 1.755 1.756 -0.099 -0.109 -0.101 0.007 0.008 0.005 0.008 0.007 36 6.795 1.860 -0.041 1.741 1.755 1.749 -0.098 -0.107 -0.098 0.006 0.008 0.006 0.007 0.006 49 6.809 1.855 -0.040 1.758 1.752 1.759 -0.101 -0.104 -0.102 0.007 0.007 0.006 0.007 0.006 50 6.819 1.855 -0.041 1.769 1.752 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.828 1.854 -0.042 1.771 1.760 1.768 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.816 1.855 -0.041 1.767 1.751 1.761 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.829 1.854 -0.042 1.771 1.760 1.768 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.817 1.855 -0.041 1.767 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.811 1.856 -0.041 1.756 1.756 1.760 -0.101 -0.108 -0.101 0.007 0.008 0.006 0.008 0.007 56 6.825 1.856 -0.043 1.767 1.761 1.766 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.811 1.856 -0.041 1.757 1.755 1.761 -0.101 -0.107 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.825 1.856 -0.043 1.767 1.759 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.823 1.856 -0.043 1.766 1.761 1.764 -0.104 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 60 6.830 1.855 -0.043 1.768 1.763 1.771 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.765 1.749 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.156 0.361 0.220 1.969 1.980 1.970 1.981 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.229 0.213 14 11.136 0.307 0.260 1.955 1.973 1.963 1.972 1.951 0.010 0.009 0.011 0.010 0.011 0.232 0.238 0.235 15 11.157 0.362 0.220 1.969 1.980 1.970 1.981 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.229 0.213 16 11.136 0.309 0.259 1.955 1.973 1.963 1.972 1.951 0.010 0.009 0.011 0.010 0.011 0.232 0.238 0.235 17 11.146 0.301 0.294 1.979 1.968 1.969 1.981 1.969 0.006 0.007 0.009 0.006 0.004 0.223 0.231 0.200 18 11.146 0.338 0.234 1.957 1.981 1.969 1.977 1.969 0.008 0.006 0.010 0.008 0.009 0.204 0.233 0.243 19 11.146 0.330 0.246 1.949 1.975 1.965 1.976 1.960 0.010 0.009 0.011 0.008 0.011 0.234 0.234 0.229 20 11.153 0.298 0.298 1.971 1.977 1.968 1.971 1.976 0.004 0.007 0.009 0.007 0.006 0.208 0.232 0.220 21 11.146 0.330 0.246 1.949 1.975 1.965 1.976 1.960 0.010 0.009 0.011 0.008 0.011 0.234 0.234 0.229 22 11.153 0.298 0.298 1.971 1.977 1.968 1.971 1.976 0.004 0.007 0.009 0.007 0.006 0.208 0.232 0.220 23 11.131 0.318 0.249 1.955 1.974 1.961 1.973 1.955 0.011 0.009 0.011 0.009 0.011 0.231 0.234 0.231 24 11.161 0.328 0.251 1.965 1.974 1.969 1.977 1.949 0.009 0.008 0.010 0.007 0.009 0.234 0.235 0.236 37 11.206 0.394 0.208 1.977 1.979 1.975 1.978 1.972 0.006 0.005 0.008 0.006 0.006 0.232 0.226 0.235 38 11.180 0.367 0.219 1.973 1.978 1.972 1.980 1.974 0.006 0.006 0.008 0.005 0.006 0.233 0.224 0.229 39 11.169 0.336 0.235 1.976 1.979 1.973 1.979 1.974 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 40 11.194 0.382 0.212 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.231 41 11.168 0.335 0.236 1.976 1.979 1.973 1.979 1.974 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 42 11.193 0.380 0.213 1.973 1.979 1.973 1.979 1.975 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.231 43 11.201 0.390 0.209 1.974 1.978 1.974 1.979 1.976 0.006 0.005 0.008 0.005 0.006 0.231 0.224 0.236 44 11.184 0.346 0.235 1.975 1.978 1.973 1.978 1.974 0.006 0.006 0.007 0.005 0.006 0.233 0.230 0.233 45 11.189 0.356 0.229 1.975 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.006 0.006 0.228 0.229 0.238 46 11.168 0.336 0.235 1.975 1.978 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.227 0.230 47 11.200 0.388 0.210 1.974 1.978 1.974 1.979 1.976 0.006 0.005 0.008 0.005 0.006 0.231 0.224 0.236 48 11.185 0.346 0.235 1.975 1.978 1.972 1.978 1.974 0.006 0.006 0.007 0.005 0.006 0.234 0.230 0.233 61 11.167 0.329 0.237 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.007 0.005 0.006 0.231 0.227 0.232 62 11.175 0.327 0.241 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.233 0.233 63 11.170 0.328 0.238 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 64 11.160 0.318 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.230 0.227 0.232 65 11.170 0.329 0.238 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 66 11.161 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.227 0.232 67 11.167 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.227 0.229 68 11.177 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.230 0.231 69 11.180 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.231 0.230 70 11.172 0.342 0.231 1.976 1.979 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.230 71 11.179 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.231 0.230 72 11.171 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.230 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.229 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.041 0.508 0.035 0.206 0.231 0.210 0.113 0.073 0.111 0.138 0.102 0.072 0.105 0.140 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 26. Mean atomic displacement = 0.0050 * Maximum dynamic memory allocated = 438 MB siesta: ============================== Begin CG move = 69 ============================== outcoor: Atomic coordinates (fractional): 0.46549973 0.42707359 0.38044368 1 1 O 0.48357480 0.91171469 0.37670827 1 2 O 0.98746932 0.16948119 0.37632071 1 3 O 0.98268070 0.67268125 0.37950725 1 4 O 0.64791067 0.16953470 0.37633490 1 5 O 0.65267336 0.67288356 0.37924339 1 6 O 0.81770812 0.42170784 0.37913730 1 7 O 0.81757768 0.92280808 0.37432023 1 8 O 0.17003990 0.42693451 0.38049531 1 9 O 0.15211632 0.91174633 0.37687574 1 10 O 0.31779330 0.15964802 0.37954495 1 11 O 0.31778556 0.64696402 0.38041715 1 12 O 0.65126250 0.33794649 0.36971554 2 13 Zn 0.65264206 0.83659915 0.36593255 2 14 Zn 0.98412628 0.33795824 0.36972487 2 15 Zn 0.98284528 0.83654387 0.36624238 2 16 Zn 0.31770501 0.30876659 0.36149081 2 17 Zn 0.31771729 0.82848694 0.36800137 2 18 Zn 0.48474562 0.07867557 0.36763474 2 19 Zn 0.50604128 0.59726149 0.36079918 2 20 Zn 0.15072736 0.07878064 0.36766063 2 21 Zn 0.12923104 0.59732355 0.36092062 2 22 Zn 0.81765354 0.08987861 0.36575908 2 23 Zn 0.81774655 0.58799599 0.36874448 2 24 Zn 0.64802226 0.33608182 0.32573907 1 25 O 0.65250330 0.82966373 0.32258629 1 26 O 0.98744781 0.33615735 0.32577548 1 27 O 0.98303313 0.82963408 0.32284609 1 28 O 0.31779803 0.32995183 0.32141773 1 29 O 0.31771572 0.82909667 0.32467418 1 30 O 0.48470442 0.08233199 0.32327029 1 31 O 0.48474726 0.58383153 0.32062550 1 32 O 0.15081310 0.08230453 0.32334836 1 33 O 0.15082827 0.58370541 0.32077173 1 34 O 0.81764695 0.08839960 0.32225506 1 35 O 0.81764985 0.58030027 0.32426786 1 36 O 0.81775950 0.41249277 0.31085371 2 37 Zn 0.81787265 0.92068966 0.30966488 2 38 Zn 0.14944672 0.41316844 0.30885824 2 39 Zn 0.15094706 0.91359078 0.30985532 2 40 Zn 0.48599026 0.41321503 0.30886264 2 41 Zn 0.48435080 0.91362035 0.30982789 2 42 Zn 0.64925748 0.17086823 0.30938659 2 43 Zn 0.65941595 0.66417573 0.30767500 2 44 Zn 0.31769527 0.16021963 0.30792842 2 45 Zn 0.31764870 0.67027653 0.30740472 2 46 Zn 0.98626014 0.17081125 0.30946418 2 47 Zn 0.97622336 0.66429677 0.30782176 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31789547 0.50064664 0.39204341 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 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 -7.4095 D Electric field for dipole correction = 0.000000 0.000000 0.002048 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.2359 -117981.2284 -117981.3047 0.0201 -5.0650 Dipole moment in unit cell = 0.0000 0.0000 -4.3445 D Electric field for dipole correction = 0.000000 0.000000 0.001201 Ry/Bohr/e siesta: 2 -117983.0997 -117981.2077 -117981.2823 0.1408 -4.9360 Dipole moment in unit cell = 0.0000 0.0000 -7.3377 D Electric field for dipole correction = 0.000000 0.000000 0.002028 Ry/Bohr/e siesta: 3 -117981.2340 -117981.2292 -117981.2608 0.0210 -5.0715 Dipole moment in unit cell = 0.0000 0.0000 -7.2998 D Electric field for dipole correction = 0.000000 0.000000 0.002018 Ry/Bohr/e siesta: 4 -117981.2334 -117981.2296 -117981.3049 0.0211 -5.0745 Dipole moment in unit cell = 0.0000 0.0000 -7.3204 D Electric field for dipole correction = 0.000000 0.000000 0.002023 Ry/Bohr/e siesta: 5 -117981.2331 -117981.2295 -117981.3055 0.0189 -5.0713 Dipole moment in unit cell = 0.0000 0.0000 -7.2620 D Electric field for dipole correction = 0.000000 0.000000 0.002007 Ry/Bohr/e siesta: 6 -117981.2325 -117981.2306 -117981.3064 0.0128 -5.0712 Dipole moment in unit cell = 0.0000 0.0000 -7.2790 D Electric field for dipole correction = 0.000000 0.000000 0.002012 Ry/Bohr/e siesta: 7 -117981.2334 -117981.2309 -117981.3080 0.0067 -5.0656 Dipole moment in unit cell = 0.0000 0.0000 -7.2819 D Electric field for dipole correction = 0.000000 0.000000 0.002013 Ry/Bohr/e siesta: 8 -117981.2336 -117981.2309 -117981.3073 0.0048 -5.0659 Dipole moment in unit cell = 0.0000 0.0000 -7.2609 D Electric field for dipole correction = 0.000000 0.000000 0.002007 Ry/Bohr/e siesta: 9 -117981.2332 -117981.2314 -117981.3074 0.0031 -5.0695 Dipole moment in unit cell = 0.0000 0.0000 -7.2509 D Electric field for dipole correction = 0.000000 0.000000 0.002004 Ry/Bohr/e siesta: 10 -117981.2332 -117981.2315 -117981.3077 0.0025 -5.0705 Dipole moment in unit cell = 0.0000 0.0000 -7.2672 D Electric field for dipole correction = 0.000000 0.000000 0.002009 Ry/Bohr/e siesta: 11 -117981.2332 -117981.2315 -117981.3078 0.0017 -5.0694 Dipole moment in unit cell = 0.0000 0.0000 -7.2653 D Electric field for dipole correction = 0.000000 0.000000 0.002008 Ry/Bohr/e siesta: 12 -117981.2330 -117981.2316 -117981.3075 0.0012 -5.0698 Dipole moment in unit cell = 0.0000 0.0000 -7.2759 D Electric field for dipole correction = 0.000000 0.000000 0.002011 Ry/Bohr/e siesta: 13 -117981.2327 -117981.2317 -117981.3079 0.0008 -5.0704 Dipole moment in unit cell = 0.0000 0.0000 -7.2790 D Electric field for dipole correction = 0.000000 0.000000 0.002012 Ry/Bohr/e siesta: 14 -117981.2327 -117981.2319 -117981.3081 0.0008 -5.0705 Dipole moment in unit cell = 0.0000 0.0000 -7.2786 D Electric field for dipole correction = 0.000000 0.000000 0.002012 Ry/Bohr/e siesta: 15 -117981.2328 -117981.2321 -117981.3083 0.0005 -5.0712 Dipole moment in unit cell = 0.0000 0.0000 -7.2800 D Electric field for dipole correction = 0.000000 0.000000 0.002012 Ry/Bohr/e siesta: E_KS(eV) = -117981.2321 siesta: Atomic forces (eV/Ang): 1 -0.004737 0.010518 -0.011123 2 -0.006642 -0.021700 -0.008359 3 -0.024450 -0.005872 -0.015741 4 0.013494 -0.002727 -0.005913 5 0.017584 -0.012021 -0.018224 6 -0.007880 -0.005089 -0.008226 7 -0.004262 0.009369 0.034058 8 0.005664 -0.009661 -0.012843 9 0.033188 0.028754 -0.006185 10 -0.005459 -0.004698 -0.006179 11 -0.000447 -0.015115 -0.001439 12 -0.001182 0.219482 -0.064953 13 -0.017754 0.018097 -0.010560 14 0.001500 0.012734 -0.006014 15 0.026399 0.013052 -0.008745 16 0.003801 0.009178 -0.020591 17 -0.002119 -0.008994 0.068847 18 -0.000777 0.006857 0.001266 19 -0.013646 0.005995 -0.016649 20 0.057884 0.004199 0.003442 21 0.016278 -0.035731 -0.015627 22 -0.057769 -0.003649 0.017066 23 0.004637 0.028162 0.012595 24 -0.000003 0.035608 0.091137 25 -0.021751 -0.003389 -0.010221 26 -0.012369 0.004007 -0.007937 27 0.025222 -0.007987 -0.015470 28 0.010965 0.015863 -0.019397 29 -0.011116 0.009873 -0.000815 30 -0.003747 -0.005610 0.003787 31 -0.012020 -0.008734 -0.027980 32 -0.022423 0.011241 -0.019691 33 0.013513 -0.015432 -0.036204 34 0.016286 0.010020 -0.024262 35 0.002700 -0.017841 0.009146 36 0.005715 0.012797 0.009568 37 -0.004751 0.021212 0.022645 38 -0.001517 -0.075902 0.007267 39 0.017781 -0.005771 0.022867 40 0.002022 -0.002531 0.000350 41 -0.012402 -0.020636 0.016730 42 -0.002982 0.002575 0.002064 43 -0.015849 0.026015 -0.005604 44 -0.006330 0.015526 0.000789 45 0.000448 0.012003 -0.031567 46 0.003163 0.009272 0.009064 47 0.004865 0.036117 -0.003416 48 -0.012144 0.015348 0.009649 49 -0.000235 -0.017220 0.739151 50 0.003909 -0.009616 0.261700 51 -0.003390 -0.002295 0.118812 52 0.066943 -0.041770 0.415362 53 0.004239 -0.006198 0.109709 54 -0.069104 -0.048185 0.395618 55 -0.054844 0.120720 0.607233 56 0.046781 -0.020027 0.181248 57 0.051449 0.115118 0.546867 58 -0.047147 -0.028929 0.135023 59 -0.003166 0.011501 0.243190 60 -0.002768 0.038616 0.034443 61 -0.013936 0.034487 0.136240 62 -0.006312 -0.064857 -0.048689 63 0.072565 0.010063 0.065218 64 0.023445 0.002111 0.029800 65 -0.049844 0.005402 0.068644 66 -0.008785 0.001149 0.035371 67 -0.000840 -0.047934 -0.093068 68 -0.000648 0.060469 -0.142311 69 -0.054420 -0.066577 -0.111731 70 -0.024482 0.055265 -0.042922 71 0.058992 -0.065414 -0.118208 72 0.027739 0.061429 -0.043950 73 0.001727 0.003852 -0.052627 74 -0.000491 0.013965 -0.018829 75 -0.004406 0.002931 -0.035148 76 -0.000794 0.013612 0.004508 77 0.007113 0.002501 -0.038852 78 0.006190 0.011260 -0.004681 79 0.000149 0.008317 0.024310 80 0.000211 -0.012891 0.012401 81 0.007533 0.014886 -0.008495 82 0.005110 -0.013269 0.013831 83 -0.004930 0.015227 -0.003748 84 -0.003788 -0.015531 0.020895 85 -0.004740 0.034913 0.099962 86 -0.004111 0.038800 0.078730 87 -0.001850 0.034235 0.093636 88 -0.003649 0.042469 0.079678 89 0.004473 0.033400 0.107671 90 0.004779 0.038189 0.084639 91 -0.008155 -0.026088 -0.102685 92 -0.000890 -0.012109 -0.108005 93 0.000282 -0.027422 -0.099342 94 0.001006 -0.009243 -0.104252 95 0.006957 -0.028757 -0.110585 96 -0.000640 -0.006848 -0.104790 97 0.000203 0.023653 0.155410 98 0.001015 0.019596 0.159680 99 0.001254 0.022911 0.152394 100 0.001401 0.020858 0.158673 101 -0.000894 0.021709 0.152005 102 -0.000789 0.020253 0.159143 103 0.002148 -0.015191 0.013254 104 0.002146 -0.020802 0.015169 105 -0.002959 -0.014847 0.014803 106 -0.001325 -0.019174 0.013400 107 0.001169 -0.013793 0.016007 108 0.000365 -0.018383 0.017062 109 0.001493 -0.170355 -0.168210 110 0.000875 -0.169380 -0.172073 111 -0.001487 -0.169381 -0.168544 112 -0.000886 -0.168745 -0.171639 113 -0.001076 -0.168225 -0.168429 114 -0.000916 -0.170562 -0.171216 115 -0.001787 0.067891 -0.202167 116 -0.001759 0.071517 -0.203446 117 0.000977 0.067501 -0.200892 118 -0.000144 0.069753 -0.204384 119 0.000510 0.065632 -0.204688 120 0.000032 0.071118 -0.203195 121 -0.000568 0.067681 -0.342129 122 -0.000429 0.066157 -0.338970 123 0.000032 0.068562 -0.337086 124 0.000272 0.067182 -0.335836 125 0.000415 0.067051 -0.350040 126 0.000355 0.064836 -0.350298 127 -0.000080 -0.029880 -0.205299 128 -0.000022 -0.030590 -0.207525 129 0.000040 -0.030753 -0.210272 130 -0.000041 -0.031058 -0.209707 131 0.000054 -0.028755 -0.196996 132 -0.000005 -0.028970 -0.195916 133 -0.031053 -0.244344 0.032476 ---------------------------------------- Tot -0.011656 -0.030829 -1.206103 ---------------------------------------- Max 0.739151 Res 0.100185 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.244344 constrained Stress-tensor-Voigt (kbar): -19.29 -18.80 -9.05 0.02 -0.43 0.00 (Free)E + p*V (eV/cell) -117929.3202 Target enthalpy (eV/cell) -117981.3083 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.760 1.815 -0.021 1.737 1.744 1.736 -0.096 -0.084 -0.101 0.007 0.004 0.004 0.006 0.008 2 6.748 1.847 -0.027 1.662 1.904 1.623 -0.078 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 3 6.741 1.846 -0.026 1.644 1.898 1.641 -0.074 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 4 6.750 1.864 -0.033 1.633 1.867 1.670 -0.077 -0.132 -0.074 0.006 0.007 0.006 0.007 0.006 5 6.741 1.846 -0.026 1.643 1.898 1.640 -0.074 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 6 6.751 1.863 -0.033 1.634 1.869 1.670 -0.077 -0.133 -0.074 0.006 0.007 0.006 0.007 0.006 7 6.759 1.845 -0.028 1.627 1.925 1.656 -0.076 -0.143 -0.075 0.007 0.006 0.004 0.006 0.006 8 6.739 1.847 -0.025 1.635 1.888 1.651 -0.076 -0.134 -0.076 0.007 0.006 0.004 0.006 0.007 9 6.759 1.815 -0.020 1.737 1.744 1.735 -0.096 -0.084 -0.101 0.007 0.004 0.003 0.006 0.008 10 6.748 1.847 -0.027 1.661 1.904 1.623 -0.078 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.746 1.864 -0.033 1.661 1.875 1.631 -0.071 -0.133 -0.078 0.006 0.006 0.005 0.007 0.007 12 6.774 1.819 -0.024 1.754 1.744 1.741 -0.109 -0.085 -0.095 0.009 0.007 0.004 0.004 0.006 25 6.793 1.859 -0.040 1.760 1.739 1.746 -0.101 -0.105 -0.097 0.006 0.007 0.006 0.007 0.006 26 6.794 1.859 -0.040 1.746 1.753 1.749 -0.099 -0.107 -0.100 0.006 0.007 0.005 0.008 0.007 27 6.793 1.859 -0.040 1.760 1.739 1.746 -0.101 -0.105 -0.097 0.006 0.007 0.006 0.007 0.006 28 6.792 1.859 -0.040 1.745 1.752 1.749 -0.099 -0.107 -0.100 0.006 0.007 0.005 0.008 0.006 29 6.831 1.859 -0.046 1.784 1.746 1.771 -0.111 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.796 1.858 -0.040 1.756 1.739 1.755 -0.099 -0.105 -0.102 0.006 0.007 0.006 0.008 0.006 31 6.787 1.859 -0.039 1.747 1.750 1.740 -0.099 -0.106 -0.096 0.006 0.007 0.005 0.007 0.006 32 6.821 1.860 -0.045 1.774 1.739 1.774 -0.107 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.787 1.859 -0.039 1.747 1.750 1.740 -0.099 -0.106 -0.096 0.006 0.007 0.005 0.007 0.006 34 6.821 1.860 -0.045 1.774 1.738 1.774 -0.107 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 35 6.802 1.860 -0.042 1.748 1.755 1.755 -0.099 -0.109 -0.100 0.007 0.008 0.005 0.008 0.006 36 6.794 1.860 -0.041 1.740 1.755 1.748 -0.098 -0.107 -0.098 0.006 0.008 0.006 0.007 0.006 49 6.809 1.855 -0.040 1.758 1.752 1.759 -0.101 -0.104 -0.102 0.007 0.007 0.006 0.007 0.006 50 6.819 1.855 -0.042 1.769 1.752 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.828 1.854 -0.042 1.771 1.759 1.768 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.816 1.855 -0.041 1.767 1.751 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.829 1.854 -0.042 1.772 1.760 1.768 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.817 1.855 -0.041 1.767 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.811 1.856 -0.041 1.756 1.756 1.760 -0.101 -0.108 -0.101 0.007 0.008 0.006 0.008 0.007 56 6.825 1.856 -0.043 1.767 1.761 1.766 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.811 1.856 -0.041 1.757 1.755 1.761 -0.101 -0.107 -0.101 0.007 0.008 0.006 0.008 0.007 58 6.825 1.856 -0.043 1.767 1.759 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.823 1.856 -0.043 1.766 1.761 1.764 -0.104 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 60 6.831 1.855 -0.043 1.768 1.763 1.771 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.765 1.749 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.156 0.361 0.221 1.969 1.980 1.970 1.981 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.229 0.213 14 11.137 0.308 0.259 1.955 1.973 1.963 1.972 1.951 0.010 0.009 0.011 0.010 0.011 0.232 0.238 0.235 15 11.156 0.361 0.221 1.969 1.980 1.970 1.981 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.229 0.213 16 11.137 0.310 0.258 1.955 1.973 1.963 1.972 1.951 0.010 0.009 0.011 0.010 0.011 0.232 0.238 0.235 17 11.147 0.303 0.293 1.979 1.968 1.968 1.981 1.969 0.006 0.007 0.009 0.006 0.004 0.223 0.231 0.200 18 11.146 0.338 0.234 1.957 1.981 1.969 1.977 1.970 0.008 0.006 0.010 0.008 0.009 0.204 0.233 0.243 19 11.145 0.329 0.246 1.949 1.975 1.965 1.976 1.960 0.010 0.009 0.011 0.008 0.011 0.234 0.234 0.229 20 11.152 0.297 0.298 1.971 1.977 1.968 1.971 1.976 0.004 0.007 0.009 0.007 0.006 0.209 0.232 0.219 21 11.145 0.329 0.246 1.949 1.975 1.965 1.976 1.960 0.010 0.009 0.011 0.008 0.011 0.234 0.234 0.229 22 11.153 0.298 0.298 1.971 1.977 1.968 1.971 1.976 0.004 0.007 0.009 0.007 0.006 0.209 0.232 0.220 23 11.131 0.318 0.249 1.955 1.974 1.961 1.973 1.955 0.011 0.009 0.011 0.009 0.011 0.230 0.234 0.231 24 11.162 0.330 0.250 1.965 1.974 1.969 1.977 1.949 0.009 0.008 0.010 0.007 0.009 0.233 0.235 0.236 37 11.207 0.395 0.208 1.977 1.979 1.975 1.978 1.972 0.006 0.005 0.008 0.006 0.006 0.232 0.226 0.235 38 11.180 0.367 0.218 1.973 1.978 1.972 1.980 1.974 0.006 0.006 0.008 0.005 0.006 0.233 0.224 0.229 39 11.170 0.338 0.234 1.976 1.979 1.973 1.979 1.974 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 40 11.195 0.382 0.212 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.231 41 11.169 0.337 0.235 1.976 1.979 1.973 1.979 1.974 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 42 11.193 0.380 0.213 1.974 1.979 1.973 1.979 1.975 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.231 43 11.200 0.389 0.209 1.974 1.978 1.974 1.979 1.976 0.006 0.005 0.008 0.005 0.006 0.231 0.223 0.236 44 11.184 0.346 0.235 1.975 1.978 1.973 1.978 1.974 0.006 0.006 0.007 0.005 0.006 0.233 0.230 0.232 45 11.188 0.354 0.230 1.975 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.006 0.006 0.228 0.229 0.238 46 11.169 0.337 0.235 1.976 1.978 1.973 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.231 0.227 0.230 47 11.199 0.387 0.210 1.974 1.978 1.974 1.979 1.976 0.006 0.005 0.008 0.005 0.006 0.231 0.224 0.236 48 11.185 0.347 0.235 1.975 1.978 1.973 1.978 1.974 0.006 0.006 0.007 0.005 0.006 0.234 0.230 0.233 61 11.167 0.329 0.237 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.227 0.232 62 11.175 0.327 0.241 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.233 0.233 63 11.170 0.328 0.238 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 64 11.160 0.318 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.227 0.232 65 11.170 0.329 0.238 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 66 11.161 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.227 0.232 67 11.167 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.227 0.229 68 11.177 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.230 0.231 69 11.180 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.231 0.230 70 11.172 0.341 0.231 1.976 1.979 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.230 71 11.179 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.231 0.230 72 11.171 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.230 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.229 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.038 0.502 0.035 0.205 0.231 0.210 0.111 0.073 0.112 0.138 0.103 0.072 0.105 0.140 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 440 MB siesta: ============================== Begin CG move = 70 ============================== outcoor: Atomic coordinates (fractional): 0.46551381 0.42699494 0.38044243 1 1 O 0.48359525 0.91167982 0.37670194 1 2 O 0.98732231 0.16945326 0.37632395 1 3 O 0.98261803 0.67264020 0.37950317 1 4 O 0.64803484 0.16951860 0.37634206 1 5 O 0.65272053 0.67280129 0.37925980 1 6 O 0.81768861 0.42177680 0.37909956 1 7 O 0.81756019 0.92278112 0.37432946 1 8 O 0.17007451 0.42689286 0.38049140 1 9 O 0.15209821 0.91172175 0.37685355 1 10 O 0.31780799 0.15970437 0.37950975 1 11 O 0.31777385 0.64712584 0.38040630 1 12 O 0.65116675 0.33798144 0.36972406 2 13 Zn 0.65265721 0.83657051 0.36593157 2 14 Zn 0.98421712 0.33798196 0.36973653 2 15 Zn 0.98281426 0.83655237 0.36626147 2 16 Zn 0.31770850 0.30877439 0.36147863 2 17 Zn 0.31773236 0.82851848 0.36799008 2 18 Zn 0.48475826 0.07867491 0.36761521 2 19 Zn 0.50612162 0.59726654 0.36081399 2 20 Zn 0.15073521 0.07874330 0.36765954 2 21 Zn 0.12914317 0.59731432 0.36093664 2 22 Zn 0.81765310 0.08988840 0.36572966 2 23 Zn 0.81773838 0.58805720 0.36867567 2 24 Zn 0.64803536 0.33605935 0.32572611 1 25 O 0.65233219 0.82950286 0.32262148 1 26 O 0.98742394 0.33611974 0.32575273 1 27 O 0.98322308 0.82947743 0.32286641 1 28 O 0.31780390 0.33005052 0.32139712 1 29 O 0.31770999 0.82904957 0.32466166 1 30 O 0.48477817 0.08231196 0.32327606 1 31 O 0.48480287 0.58379862 0.32061177 1 32 O 0.15074960 0.08228649 0.32334749 1 33 O 0.15094260 0.58358379 0.32076755 1 34 O 0.81764369 0.08794116 0.32222662 1 35 O 0.81774390 0.58025940 0.32425687 1 36 O 0.81773974 0.41251658 0.31082254 2 37 Zn 0.81788395 0.92032419 0.30967188 2 38 Zn 0.14945328 0.41312785 0.30886562 2 39 Zn 0.15096461 0.91358970 0.30986278 2 40 Zn 0.48601381 0.41318441 0.30886667 2 41 Zn 0.48432463 0.91361139 0.30983823 2 42 Zn 0.64938559 0.17089389 0.30939068 2 43 Zn 0.65940481 0.66414318 0.30768156 2 44 Zn 0.31769469 0.16022004 0.30793488 2 45 Zn 0.31770624 0.67022995 0.30741732 2 46 Zn 0.98610378 0.17085646 0.30946409 2 47 Zn 0.97629555 0.66423383 0.30781759 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31787614 0.50035394 0.39207291 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 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 -7.2192 D Electric field for dipole correction = 0.000000 0.000000 0.001995 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.2337 -117981.2344 -117981.3106 0.0211 -5.0725 Dipole moment in unit cell = 0.0000 0.0000 -8.6763 D Electric field for dipole correction = 0.000000 0.000000 0.002398 Ry/Bohr/e siesta: 2 -117981.4068 -117981.2059 -117981.2830 0.3691 -4.8542 Dipole moment in unit cell = 0.0000 0.0000 -7.2851 D Electric field for dipole correction = 0.000000 0.000000 0.002014 Ry/Bohr/e siesta: 3 -117981.2341 -117981.2336 -117981.3062 0.0200 -5.0664 Dipole moment in unit cell = 0.0000 0.0000 -7.2820 D Electric field for dipole correction = 0.000000 0.000000 0.002013 Ry/Bohr/e siesta: 4 -117981.2339 -117981.2336 -117981.3094 0.0198 -5.0668 Dipole moment in unit cell = 0.0000 0.0000 -7.2473 D Electric field for dipole correction = 0.000000 0.000000 0.002003 Ry/Bohr/e siesta: 5 -117981.2332 -117981.2338 -117981.3097 0.0157 -5.0718 Dipole moment in unit cell = 0.0000 0.0000 -7.2703 D Electric field for dipole correction = 0.000000 0.000000 0.002010 Ry/Bohr/e siesta: 6 -117981.2337 -117981.2334 -117981.3102 0.0085 -5.0715 Dipole moment in unit cell = 0.0000 0.0000 -7.2716 D Electric field for dipole correction = 0.000000 0.000000 0.002010 Ry/Bohr/e siesta: 7 -117981.2339 -117981.2333 -117981.3094 0.0049 -5.0722 Dipole moment in unit cell = 0.0000 0.0000 -7.2738 D Electric field for dipole correction = 0.000000 0.000000 0.002010 Ry/Bohr/e siesta: 8 -117981.2334 -117981.2331 -117981.3092 0.0012 -5.0715 Dipole moment in unit cell = 0.0000 0.0000 -7.2773 D Electric field for dipole correction = 0.000000 0.000000 0.002011 Ry/Bohr/e siesta: 9 -117981.2334 -117981.2331 -117981.3094 0.0007 -5.0708 Dipole moment in unit cell = 0.0000 0.0000 -7.2764 D Electric field for dipole correction = 0.000000 0.000000 0.002011 Ry/Bohr/e siesta: 10 -117981.2334 -117981.2331 -117981.3093 0.0007 -5.0707 Dipole moment in unit cell = 0.0000 0.0000 -7.2744 D Electric field for dipole correction = 0.000000 0.000000 0.002011 Ry/Bohr/e siesta: 11 -117981.2335 -117981.2332 -117981.3095 0.0005 -5.0704 Dipole moment in unit cell = 0.0000 0.0000 -7.2739 D Electric field for dipole correction = 0.000000 0.000000 0.002011 Ry/Bohr/e siesta: E_KS(eV) = -117981.2333 siesta: Atomic forces (eV/Ang): 1 -0.004079 0.009634 -0.008869 2 -0.006326 -0.012443 -0.008092 3 -0.005019 -0.000886 -0.018244 4 0.010285 0.002522 -0.000496 5 0.004124 -0.007335 -0.021251 6 -0.004610 0.005960 -0.004375 7 0.000024 0.002527 0.029841 8 0.005065 -0.002122 -0.013034 9 0.016498 0.018295 -0.006428 10 -0.001874 -0.001767 -0.004028 11 -0.001896 -0.025163 0.002295 12 0.000082 0.113551 -0.036290 13 -0.000683 0.007060 -0.013742 14 -0.001175 0.009772 0.003467 15 0.007890 0.005518 -0.014966 16 0.003791 0.003361 -0.016230 17 -0.001578 -0.012159 0.054714 18 -0.002201 0.000720 0.004109 19 -0.007712 0.004899 -0.004852 20 0.026623 -0.000194 -0.002573 21 0.003937 -0.020948 -0.015214 22 -0.025711 -0.001348 0.007264 23 0.000515 0.015301 0.019985 24 0.001435 0.019788 0.066675 25 -0.016649 -0.002968 -0.004345 26 -0.001749 0.014722 -0.015192 27 0.019637 -0.004996 -0.004377 28 -0.001189 0.022770 -0.019806 29 -0.008562 -0.007728 0.011702 30 -0.002679 -0.000411 0.007401 31 -0.016919 -0.003826 -0.032551 32 -0.022461 0.008956 -0.002610 33 0.016414 -0.008752 -0.038176 34 0.003921 0.015912 -0.010746 35 0.001951 0.017393 0.011788 36 -0.002762 0.015966 0.006399 37 -0.003069 0.012541 0.042672 38 -0.004173 -0.041884 -0.000327 39 0.008931 -0.000194 0.008113 40 0.000401 -0.000753 -0.004107 41 -0.011478 -0.014348 0.006008 42 -0.000587 0.003348 -0.005432 43 -0.017859 0.007931 -0.006936 44 -0.003460 0.010410 -0.006051 45 -0.000154 0.011568 -0.029360 46 -0.006430 0.012816 -0.001020 47 0.013860 0.015737 -0.002110 48 -0.002697 0.014236 0.007006 49 -0.000567 -0.016441 0.735257 50 0.003502 -0.012581 0.263764 51 -0.004562 -0.002938 0.117629 52 0.066198 -0.041802 0.416123 53 0.005533 -0.006704 0.108779 54 -0.067902 -0.048167 0.398630 55 -0.053916 0.121005 0.608286 56 0.048472 -0.020267 0.183344 57 0.050080 0.115280 0.546494 58 -0.048155 -0.029450 0.134157 59 -0.002764 0.011061 0.245884 60 -0.002616 0.038978 0.036540 61 -0.013837 0.033572 0.137795 62 -0.006767 -0.063172 -0.049934 63 0.072495 0.010048 0.066266 64 0.022007 0.001796 0.030844 65 -0.049938 0.005191 0.070041 66 -0.006654 0.000126 0.036585 67 -0.001273 -0.046831 -0.092025 68 -0.000942 0.059333 -0.140743 69 -0.051342 -0.066901 -0.112249 70 -0.023558 0.055876 -0.043194 71 0.056396 -0.065927 -0.119086 72 0.027104 0.061474 -0.044388 73 0.001685 0.003575 -0.052649 74 -0.000406 0.013931 -0.018322 75 -0.004263 0.002987 -0.035293 76 -0.000385 0.013707 0.003879 77 0.006997 0.002598 -0.039102 78 0.005785 0.011468 -0.005319 79 0.000240 0.008087 0.023570 80 0.000242 -0.012712 0.011885 81 0.006984 0.014949 -0.008608 82 0.004947 -0.013469 0.013767 83 -0.004512 0.015292 -0.003723 84 -0.003718 -0.015608 0.020757 85 -0.004618 0.034926 0.099997 86 -0.003807 0.038785 0.078586 87 -0.001869 0.034392 0.093725 88 -0.003662 0.042410 0.080084 89 0.004373 0.033400 0.107655 90 0.004480 0.038218 0.084596 91 -0.007971 -0.026051 -0.102435 92 -0.000769 -0.012139 -0.107961 93 0.000315 -0.027563 -0.099635 94 0.000979 -0.009234 -0.104345 95 0.006744 -0.028710 -0.110416 96 -0.000733 -0.006910 -0.104790 97 0.000197 0.023668 0.155456 98 0.001003 0.019642 0.159682 99 0.001206 0.022963 0.152505 100 0.001313 0.020888 0.158806 101 -0.000853 0.021755 0.152125 102 -0.000717 0.020267 0.159264 103 0.002141 -0.015191 0.013344 104 0.002149 -0.020837 0.015249 105 -0.002899 -0.014860 0.014821 106 -0.001305 -0.019171 0.013425 107 0.001133 -0.013804 0.016031 108 0.000349 -0.018392 0.017112 109 0.001466 -0.170355 -0.168219 110 0.000839 -0.169375 -0.172058 111 -0.001464 -0.169377 -0.168547 112 -0.000850 -0.168734 -0.171621 113 -0.001077 -0.168226 -0.168461 114 -0.000919 -0.170539 -0.171279 115 -0.001756 0.067870 -0.202150 116 -0.001738 0.071487 -0.203440 117 0.000949 0.067480 -0.200880 118 -0.000169 0.069721 -0.204370 119 0.000505 0.065614 -0.204626 120 0.000037 0.071070 -0.203141 121 -0.000566 0.067678 -0.342041 122 -0.000422 0.066154 -0.338883 123 0.000023 0.068556 -0.336985 124 0.000274 0.067191 -0.335742 125 0.000398 0.067047 -0.349946 126 0.000349 0.064848 -0.350221 127 -0.000081 -0.029895 -0.205395 128 -0.000022 -0.030603 -0.207620 129 0.000040 -0.030766 -0.210366 130 -0.000042 -0.031070 -0.209802 131 0.000055 -0.028770 -0.197091 132 -0.000004 -0.028983 -0.196011 133 -0.017807 -0.119924 -0.000490 ---------------------------------------- Tot -0.034573 0.006904 -1.213252 ---------------------------------------- Max 0.735257 Res 0.098800 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.119924 constrained Stress-tensor-Voigt (kbar): -19.29 -18.78 -9.03 0.01 -0.46 0.00 (Free)E + p*V (eV/cell) -117929.3618 Target enthalpy (eV/cell) -117981.3095 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.760 1.815 -0.021 1.738 1.744 1.736 -0.096 -0.084 -0.101 0.007 0.004 0.004 0.006 0.008 2 6.748 1.847 -0.027 1.662 1.904 1.623 -0.078 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 3 6.741 1.846 -0.026 1.643 1.898 1.641 -0.074 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 4 6.750 1.864 -0.033 1.633 1.867 1.670 -0.077 -0.132 -0.074 0.006 0.007 0.006 0.007 0.006 5 6.741 1.846 -0.026 1.643 1.898 1.640 -0.074 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 6 6.751 1.863 -0.033 1.634 1.868 1.670 -0.077 -0.133 -0.074 0.006 0.007 0.006 0.007 0.006 7 6.759 1.845 -0.028 1.627 1.925 1.656 -0.076 -0.143 -0.075 0.007 0.006 0.004 0.006 0.006 8 6.739 1.847 -0.025 1.635 1.888 1.651 -0.076 -0.134 -0.076 0.007 0.006 0.004 0.006 0.007 9 6.759 1.815 -0.020 1.737 1.744 1.736 -0.096 -0.084 -0.101 0.007 0.004 0.004 0.006 0.008 10 6.748 1.847 -0.027 1.662 1.904 1.623 -0.078 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.747 1.864 -0.033 1.661 1.875 1.631 -0.071 -0.133 -0.078 0.006 0.006 0.005 0.007 0.007 12 6.772 1.818 -0.024 1.750 1.744 1.741 -0.108 -0.085 -0.095 0.009 0.007 0.004 0.004 0.006 25 6.793 1.859 -0.040 1.759 1.739 1.746 -0.101 -0.105 -0.097 0.006 0.007 0.006 0.007 0.006 26 6.794 1.859 -0.040 1.746 1.753 1.749 -0.099 -0.107 -0.100 0.006 0.007 0.005 0.008 0.007 27 6.793 1.859 -0.040 1.759 1.739 1.746 -0.101 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.792 1.859 -0.040 1.745 1.752 1.749 -0.099 -0.107 -0.100 0.006 0.007 0.005 0.008 0.006 29 6.831 1.859 -0.046 1.784 1.746 1.771 -0.111 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.797 1.858 -0.040 1.756 1.740 1.755 -0.099 -0.105 -0.102 0.006 0.007 0.006 0.008 0.006 31 6.787 1.859 -0.039 1.747 1.750 1.740 -0.099 -0.106 -0.096 0.006 0.007 0.005 0.007 0.006 32 6.821 1.860 -0.045 1.774 1.739 1.774 -0.107 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.787 1.859 -0.039 1.747 1.750 1.740 -0.099 -0.106 -0.096 0.006 0.007 0.005 0.007 0.006 34 6.821 1.860 -0.045 1.774 1.738 1.774 -0.107 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 35 6.802 1.860 -0.042 1.748 1.755 1.755 -0.099 -0.109 -0.100 0.007 0.008 0.005 0.008 0.006 36 6.794 1.860 -0.041 1.740 1.755 1.749 -0.098 -0.107 -0.098 0.006 0.008 0.006 0.007 0.006 49 6.809 1.855 -0.040 1.758 1.752 1.759 -0.101 -0.104 -0.102 0.007 0.007 0.006 0.007 0.006 50 6.819 1.855 -0.042 1.769 1.752 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.828 1.854 -0.042 1.771 1.759 1.768 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.816 1.855 -0.041 1.767 1.751 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.829 1.854 -0.042 1.772 1.760 1.768 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.817 1.855 -0.041 1.767 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.811 1.856 -0.041 1.756 1.756 1.760 -0.101 -0.108 -0.101 0.007 0.008 0.006 0.008 0.007 56 6.825 1.856 -0.043 1.767 1.761 1.766 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.811 1.856 -0.041 1.757 1.755 1.761 -0.101 -0.107 -0.101 0.007 0.008 0.006 0.008 0.007 58 6.825 1.856 -0.043 1.767 1.759 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.823 1.856 -0.043 1.766 1.761 1.764 -0.104 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 60 6.831 1.855 -0.043 1.768 1.763 1.771 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.765 1.749 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.156 0.361 0.221 1.969 1.980 1.970 1.981 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.229 0.213 14 11.136 0.308 0.259 1.955 1.973 1.963 1.972 1.951 0.010 0.009 0.011 0.010 0.011 0.232 0.238 0.235 15 11.156 0.361 0.221 1.969 1.980 1.970 1.981 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.229 0.213 16 11.137 0.310 0.259 1.955 1.973 1.963 1.972 1.951 0.010 0.009 0.011 0.010 0.011 0.232 0.238 0.235 17 11.147 0.302 0.293 1.979 1.968 1.968 1.981 1.969 0.006 0.007 0.009 0.006 0.004 0.223 0.231 0.200 18 11.146 0.338 0.234 1.957 1.981 1.969 1.977 1.970 0.008 0.006 0.010 0.008 0.009 0.204 0.233 0.243 19 11.146 0.329 0.246 1.949 1.975 1.965 1.976 1.960 0.010 0.009 0.011 0.008 0.011 0.234 0.234 0.229 20 11.153 0.297 0.298 1.971 1.977 1.968 1.971 1.976 0.004 0.007 0.009 0.007 0.006 0.209 0.232 0.220 21 11.146 0.329 0.246 1.949 1.975 1.965 1.976 1.960 0.010 0.009 0.011 0.008 0.011 0.234 0.234 0.229 22 11.153 0.298 0.298 1.971 1.977 1.968 1.971 1.976 0.004 0.007 0.009 0.007 0.006 0.209 0.232 0.220 23 11.131 0.318 0.249 1.955 1.974 1.961 1.973 1.955 0.011 0.009 0.011 0.009 0.011 0.230 0.234 0.231 24 11.161 0.329 0.250 1.965 1.974 1.969 1.977 1.949 0.009 0.008 0.010 0.007 0.009 0.234 0.235 0.236 37 11.206 0.394 0.208 1.977 1.979 1.975 1.978 1.972 0.006 0.005 0.008 0.006 0.006 0.232 0.226 0.235 38 11.180 0.367 0.218 1.973 1.978 1.972 1.980 1.974 0.006 0.006 0.008 0.005 0.006 0.233 0.224 0.229 39 11.169 0.337 0.235 1.976 1.979 1.973 1.979 1.974 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 40 11.194 0.382 0.212 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.231 41 11.169 0.336 0.235 1.976 1.979 1.973 1.979 1.974 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 42 11.193 0.380 0.213 1.974 1.979 1.973 1.979 1.975 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.231 43 11.200 0.389 0.209 1.974 1.978 1.974 1.979 1.976 0.006 0.005 0.008 0.005 0.006 0.231 0.224 0.236 44 11.184 0.346 0.235 1.975 1.978 1.973 1.978 1.974 0.006 0.006 0.007 0.005 0.006 0.233 0.230 0.232 45 11.189 0.355 0.230 1.975 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.006 0.006 0.228 0.229 0.238 46 11.168 0.337 0.235 1.975 1.978 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.227 0.230 47 11.199 0.388 0.210 1.974 1.978 1.974 1.979 1.976 0.006 0.005 0.008 0.005 0.006 0.231 0.224 0.236 48 11.185 0.346 0.235 1.975 1.978 1.973 1.978 1.974 0.006 0.006 0.007 0.005 0.006 0.234 0.230 0.233 61 11.167 0.329 0.237 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.227 0.232 62 11.175 0.327 0.241 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.233 0.233 63 11.169 0.328 0.238 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 64 11.160 0.318 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.227 0.232 65 11.170 0.329 0.238 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 66 11.161 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.227 0.232 67 11.167 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.227 0.229 68 11.177 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.230 0.231 69 11.180 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.231 0.230 70 11.172 0.342 0.231 1.976 1.979 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.230 71 11.179 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.231 0.230 72 11.171 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.230 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.229 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.040 0.505 0.035 0.206 0.231 0.210 0.112 0.073 0.111 0.138 0.103 0.072 0.105 0.140 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 27. Mean atomic displacement = 0.0031 * Maximum dynamic memory allocated = 442 MB siesta: ============================== Begin CG move = 71 ============================== outcoor: Atomic coordinates (fractional): 0.46547480 0.42713456 0.38043422 1 1 O 0.48353641 0.91166324 0.37670068 1 2 O 0.98747150 0.16948261 0.37630009 1 3 O 0.98274900 0.67270130 0.37950752 1 4 O 0.64790820 0.16950348 0.37631020 1 5 O 0.65263893 0.67292800 0.37923532 1 6 O 0.81771216 0.42170591 0.37917752 1 7 O 0.81760865 0.92280351 0.37430412 1 8 O 0.17012243 0.42702874 0.38048905 1 9 O 0.15210978 0.91174294 0.37687577 1 10 O 0.31778009 0.15951859 0.37955450 1 11 O 0.31778835 0.64746485 0.38037959 1 12 O 0.65127795 0.33797266 0.36969879 2 13 Zn 0.65263266 0.83665077 0.36593654 2 14 Zn 0.98415089 0.33797941 0.36970616 2 15 Zn 0.98287203 0.83655795 0.36622079 2 16 Zn 0.31769575 0.30870793 0.36155314 2 17 Zn 0.31770234 0.82848402 0.36800813 2 18 Zn 0.48470128 0.07869871 0.36763334 2 19 Zn 0.50616956 0.59725958 0.36079340 2 20 Zn 0.15074714 0.07868974 0.36764419 2 21 Zn 0.12910921 0.59731906 0.36092537 2 22 Zn 0.81765641 0.08994849 0.36578684 2 23 Zn 0.81775596 0.58807667 0.36883123 2 24 Zn 0.64792936 0.33607237 0.32573691 1 25 O 0.65252804 0.82976504 0.32256263 1 26 O 0.98755905 0.33614142 0.32577524 1 27 O 0.98298869 0.82977233 0.32282035 1 28 O 0.31775043 0.32989580 0.32143467 1 29 O 0.31770235 0.82910416 0.32468478 1 30 O 0.48459794 0.08231803 0.32323350 1 31 O 0.48461435 0.58388016 0.32062539 1 32 O 0.15091479 0.08226704 0.32330675 1 33 O 0.15082667 0.58380445 0.32076081 1 34 O 0.81765819 0.08857295 0.32227366 1 35 O 0.81761607 0.58038341 0.32427706 1 36 O 0.81774681 0.41254690 0.31090665 2 37 Zn 0.81784777 0.92056608 0.30966312 2 38 Zn 0.14949383 0.41317564 0.30886564 2 39 Zn 0.15094572 0.91358746 0.30984933 2 40 Zn 0.48592332 0.41315378 0.30886841 2 41 Zn 0.48435285 0.91363786 0.30981988 2 42 Zn 0.64913502 0.17090034 0.30937818 2 43 Zn 0.65939942 0.66423112 0.30766707 2 44 Zn 0.31769455 0.16027386 0.30789498 2 45 Zn 0.31760233 0.67034602 0.30740108 2 46 Zn 0.98636656 0.17087610 0.30946189 2 47 Zn 0.97619430 0.66437621 0.30783027 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31780279 0.50014207 0.39203698 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 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 -7.2695 D Electric field for dipole correction = 0.000000 0.000000 0.002009 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.2359 -117981.2341 -117981.3103 0.0213 -5.0680 Dipole moment in unit cell = 0.0000 0.0000 -7.4092 D Electric field for dipole correction = 0.000000 0.000000 0.002048 Ry/Bohr/e siesta: 2 -117981.3156 -117981.2293 -117981.3057 0.4951 -5.0416 Dipole moment in unit cell = 0.0000 0.0000 -7.2736 D Electric field for dipole correction = 0.000000 0.000000 0.002010 Ry/Bohr/e siesta: 3 -117981.2357 -117981.2340 -117981.3086 0.0196 -5.0688 Dipole moment in unit cell = 0.0000 0.0000 -7.2754 D Electric field for dipole correction = 0.000000 0.000000 0.002011 Ry/Bohr/e siesta: 4 -117981.2359 -117981.2341 -117981.3101 0.0178 -5.0697 Dipole moment in unit cell = 0.0000 0.0000 -7.2441 D Electric field for dipole correction = 0.000000 0.000000 0.002002 Ry/Bohr/e siesta: 5 -117981.2360 -117981.2347 -117981.3106 0.0107 -5.0749 Dipole moment in unit cell = 0.0000 0.0000 -7.2443 D Electric field for dipole correction = 0.000000 0.000000 0.002002 Ry/Bohr/e siesta: 6 -117981.2359 -117981.2350 -117981.3113 0.0090 -5.0747 Dipole moment in unit cell = 0.0000 0.0000 -7.2750 D Electric field for dipole correction = 0.000000 0.000000 0.002011 Ry/Bohr/e siesta: 7 -117981.2359 -117981.2347 -117981.3111 0.0043 -5.0710 Dipole moment in unit cell = 0.0000 0.0000 -7.2712 D Electric field for dipole correction = 0.000000 0.000000 0.002010 Ry/Bohr/e siesta: 8 -117981.2355 -117981.2350 -117981.3109 0.0039 -5.0697 Dipole moment in unit cell = 0.0000 0.0000 -7.2635 D Electric field for dipole correction = 0.000000 0.000000 0.002008 Ry/Bohr/e siesta: 9 -117981.2355 -117981.2351 -117981.3114 0.0019 -5.0709 Dipole moment in unit cell = 0.0000 0.0000 -7.2694 D Electric field for dipole correction = 0.000000 0.000000 0.002009 Ry/Bohr/e siesta: 10 -117981.2355 -117981.2350 -117981.3114 0.0019 -5.0701 Dipole moment in unit cell = 0.0000 0.0000 -7.2791 D Electric field for dipole correction = 0.000000 0.000000 0.002012 Ry/Bohr/e siesta: 11 -117981.2356 -117981.2350 -117981.3112 0.0014 -5.0689 Dipole moment in unit cell = 0.0000 0.0000 -7.2750 D Electric field for dipole correction = 0.000000 0.000000 0.002011 Ry/Bohr/e siesta: 12 -117981.2356 -117981.2351 -117981.3111 0.0005 -5.0696 Dipole moment in unit cell = 0.0000 0.0000 -7.2692 D Electric field for dipole correction = 0.000000 0.000000 0.002009 Ry/Bohr/e siesta: 13 -117981.2355 -117981.2352 -117981.3113 0.0010 -5.0705 Dipole moment in unit cell = 0.0000 0.0000 -7.2699 D Electric field for dipole correction = 0.000000 0.000000 0.002009 Ry/Bohr/e siesta: 14 -117981.2355 -117981.2353 -117981.3115 0.0003 -5.0704 Dipole moment in unit cell = 0.0000 0.0000 -7.2715 D Electric field for dipole correction = 0.000000 0.000000 0.002010 Ry/Bohr/e siesta: E_KS(eV) = -117981.2353 siesta: Atomic forces (eV/Ang): 1 0.025461 -0.013705 -0.013814 2 0.002069 -0.001359 -0.008471 3 -0.009610 -0.001377 -0.010983 4 0.001211 0.009785 0.004958 5 0.008725 0.000263 -0.010710 6 -0.000361 0.001797 0.002036 7 -0.001198 0.007712 0.030978 8 0.004074 -0.005595 -0.010724 9 -0.032718 -0.013664 -0.017479 10 -0.010861 -0.004745 -0.004972 11 -0.005566 -0.007516 0.004627 12 -0.001616 -0.000047 -0.005742 13 -0.012383 0.008611 -0.003077 14 0.001824 0.010180 -0.012343 15 0.014188 0.007852 -0.001525 16 0.004118 0.007288 -0.024923 17 0.001099 -0.029616 0.001241 18 -0.003103 0.001797 -0.002078 19 -0.002554 -0.012402 -0.023341 20 0.013255 0.009255 0.003498 21 0.006069 -0.016142 -0.017003 22 -0.010146 0.004690 0.004822 23 0.006438 0.015577 -0.007148 24 -0.006334 0.012915 0.121653 25 -0.014812 0.001054 -0.004761 26 -0.020069 -0.008784 0.002876 27 0.016246 0.000751 -0.009743 28 0.018442 0.000785 -0.011487 29 -0.007844 0.011695 0.021555 30 -0.002450 0.002488 -0.002999 31 -0.003856 -0.005494 -0.017934 32 -0.003047 0.002190 -0.023684 33 0.005182 -0.010049 -0.024449 34 0.008098 0.000218 -0.017397 35 0.000162 -0.044031 -0.003891 36 0.006088 0.011317 0.016445 37 -0.000690 0.018057 -0.000732 38 -0.000992 -0.020942 0.009408 39 0.015741 0.000590 0.011021 40 0.009637 -0.003019 -0.000410 41 -0.012211 0.005388 0.011543 42 -0.008963 -0.002399 0.004358 43 0.006410 0.007216 0.002523 44 -0.009616 0.007774 0.012479 45 -0.000238 0.011887 -0.028256 46 0.003401 0.001841 0.014626 47 -0.009726 0.015008 -0.005230 48 -0.008622 0.010916 0.010068 49 -0.000500 -0.017920 0.747038 50 0.003456 -0.009214 0.259693 51 -0.002234 -0.003416 0.120821 52 0.067643 -0.042136 0.410844 53 0.003324 -0.007624 0.111946 54 -0.069553 -0.048318 0.390922 55 -0.056349 0.120789 0.604953 56 0.046322 -0.018769 0.178084 57 0.052645 0.115400 0.545212 58 -0.047731 -0.027401 0.135783 59 -0.002814 0.013380 0.231078 60 -0.002597 0.039614 0.030642 61 -0.013439 0.034449 0.138016 62 -0.005166 -0.067459 -0.046499 63 0.073656 0.009103 0.064550 64 0.023025 0.001938 0.031234 65 -0.051469 0.004361 0.068588 66 -0.009632 0.001292 0.037051 67 -0.001251 -0.045903 -0.094233 68 -0.000967 0.060189 -0.142646 69 -0.056847 -0.064818 -0.109978 70 -0.024145 0.054577 -0.042797 71 0.061787 -0.063415 -0.116746 72 0.027711 0.061663 -0.044350 73 0.001643 0.003896 -0.052647 74 -0.000663 0.014409 -0.019652 75 -0.004632 0.002975 -0.034798 76 -0.000798 0.013651 0.004496 77 0.007427 0.002554 -0.038651 78 0.006337 0.011287 -0.005057 79 0.000236 0.008011 0.024264 80 0.000297 -0.012710 0.012195 81 0.007827 0.014659 -0.009238 82 0.005069 -0.013077 0.013481 83 -0.005306 0.014963 -0.004328 84 -0.003879 -0.015479 0.020875 85 -0.004824 0.035306 0.099951 86 -0.004246 0.038607 0.078977 87 -0.001906 0.034476 0.093251 88 -0.003766 0.042345 0.079696 89 0.004615 0.033760 0.107548 90 0.005031 0.037955 0.084612 91 -0.008383 -0.026047 -0.102622 92 -0.000983 -0.012304 -0.108092 93 0.000341 -0.027329 -0.098928 94 0.001108 -0.009342 -0.104349 95 0.007129 -0.028804 -0.110609 96 -0.000650 -0.007043 -0.104965 97 0.000196 0.023641 0.155667 98 0.001030 0.019686 0.159791 99 0.001280 0.022847 0.152528 100 0.001444 0.020936 0.158686 101 -0.000942 0.021655 0.152166 102 -0.000835 0.020336 0.159203 103 0.002136 -0.015223 0.013194 104 0.002125 -0.020788 0.015279 105 -0.002990 -0.014865 0.014860 106 -0.001347 -0.019137 0.013569 107 0.001248 -0.013822 0.016023 108 0.000405 -0.018343 0.017203 109 0.001524 -0.170340 -0.168318 110 0.000894 -0.169364 -0.172101 111 -0.001528 -0.169372 -0.168644 112 -0.000919 -0.168738 -0.171638 113 -0.001065 -0.168218 -0.168499 114 -0.000903 -0.170570 -0.171174 115 -0.001812 0.067920 -0.202118 116 -0.001775 0.071432 -0.203441 117 0.001015 0.067532 -0.200852 118 -0.000119 0.069675 -0.204394 119 0.000493 0.065679 -0.204696 120 0.000023 0.071038 -0.203217 121 -0.000575 0.067627 -0.342146 122 -0.000426 0.066148 -0.339013 123 0.000024 0.068512 -0.337120 124 0.000271 0.067177 -0.335886 125 0.000414 0.067007 -0.350067 126 0.000358 0.064832 -0.350347 127 -0.000081 -0.029873 -0.205234 128 -0.000023 -0.030577 -0.207462 129 0.000040 -0.030747 -0.210209 130 -0.000042 -0.031048 -0.209644 131 0.000055 -0.028749 -0.196931 132 -0.000003 -0.028958 -0.195852 133 0.005730 0.045691 0.004230 ---------------------------------------- Tot 0.005564 -0.046268 -1.186585 ---------------------------------------- Max 0.747038 Res 0.098440 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.121653 constrained Stress-tensor-Voigt (kbar): -19.37 -18.74 -9.02 0.01 -0.48 -0.00 (Free)E + p*V (eV/cell) -117929.3362 Target enthalpy (eV/cell) -117981.3114 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.761 1.816 -0.021 1.738 1.744 1.737 -0.096 -0.084 -0.102 0.007 0.004 0.004 0.006 0.008 2 6.748 1.847 -0.027 1.662 1.904 1.623 -0.078 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 3 6.741 1.846 -0.026 1.644 1.898 1.641 -0.074 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 4 6.751 1.863 -0.033 1.633 1.868 1.670 -0.077 -0.132 -0.074 0.006 0.007 0.006 0.007 0.006 5 6.741 1.846 -0.026 1.644 1.899 1.640 -0.074 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 6 6.751 1.863 -0.033 1.634 1.869 1.670 -0.077 -0.133 -0.074 0.006 0.007 0.006 0.007 0.006 7 6.759 1.846 -0.028 1.627 1.925 1.656 -0.076 -0.143 -0.075 0.007 0.006 0.004 0.006 0.006 8 6.739 1.847 -0.025 1.635 1.888 1.651 -0.076 -0.134 -0.076 0.007 0.006 0.004 0.006 0.007 9 6.761 1.816 -0.021 1.738 1.744 1.737 -0.096 -0.084 -0.102 0.007 0.004 0.004 0.006 0.008 10 6.748 1.847 -0.027 1.662 1.903 1.623 -0.078 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.747 1.864 -0.033 1.661 1.875 1.631 -0.071 -0.133 -0.078 0.006 0.006 0.005 0.007 0.007 12 6.769 1.818 -0.023 1.746 1.744 1.741 -0.107 -0.085 -0.095 0.008 0.007 0.004 0.004 0.006 25 6.794 1.859 -0.040 1.760 1.739 1.746 -0.101 -0.105 -0.097 0.006 0.007 0.006 0.007 0.006 26 6.794 1.859 -0.040 1.746 1.754 1.749 -0.099 -0.107 -0.100 0.006 0.007 0.005 0.008 0.007 27 6.794 1.859 -0.040 1.760 1.739 1.746 -0.101 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.793 1.859 -0.040 1.745 1.752 1.749 -0.099 -0.107 -0.100 0.006 0.007 0.005 0.008 0.007 29 6.831 1.859 -0.046 1.784 1.746 1.771 -0.111 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.796 1.858 -0.040 1.756 1.739 1.755 -0.099 -0.105 -0.102 0.006 0.007 0.006 0.008 0.006 31 6.788 1.859 -0.039 1.746 1.750 1.740 -0.099 -0.107 -0.096 0.006 0.007 0.005 0.007 0.006 32 6.821 1.860 -0.045 1.774 1.739 1.774 -0.107 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.788 1.859 -0.039 1.747 1.750 1.740 -0.099 -0.106 -0.096 0.006 0.007 0.005 0.007 0.006 34 6.820 1.860 -0.045 1.774 1.738 1.774 -0.107 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 35 6.801 1.860 -0.042 1.748 1.754 1.754 -0.099 -0.108 -0.100 0.007 0.008 0.005 0.008 0.006 36 6.794 1.860 -0.041 1.739 1.756 1.748 -0.098 -0.107 -0.097 0.006 0.008 0.006 0.007 0.006 49 6.808 1.855 -0.040 1.757 1.753 1.758 -0.101 -0.105 -0.102 0.007 0.007 0.006 0.007 0.006 50 6.819 1.855 -0.042 1.769 1.752 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.828 1.854 -0.042 1.771 1.759 1.768 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.816 1.855 -0.041 1.767 1.751 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.829 1.854 -0.042 1.772 1.760 1.768 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.817 1.855 -0.041 1.767 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.811 1.856 -0.041 1.756 1.756 1.760 -0.101 -0.108 -0.101 0.007 0.008 0.006 0.008 0.007 56 6.825 1.856 -0.043 1.767 1.761 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.811 1.856 -0.041 1.757 1.755 1.761 -0.101 -0.107 -0.101 0.007 0.008 0.006 0.008 0.007 58 6.825 1.856 -0.043 1.767 1.759 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.823 1.856 -0.043 1.766 1.761 1.765 -0.105 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 60 6.831 1.855 -0.043 1.768 1.763 1.771 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.765 1.749 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.156 0.361 0.221 1.969 1.980 1.970 1.981 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.229 0.213 14 11.137 0.308 0.259 1.955 1.973 1.963 1.972 1.951 0.010 0.009 0.011 0.010 0.011 0.232 0.238 0.235 15 11.156 0.361 0.221 1.969 1.980 1.970 1.981 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.229 0.213 16 11.137 0.310 0.259 1.955 1.973 1.963 1.972 1.951 0.010 0.009 0.011 0.010 0.011 0.232 0.238 0.235 17 11.147 0.302 0.293 1.979 1.968 1.969 1.982 1.969 0.006 0.007 0.009 0.006 0.004 0.223 0.231 0.200 18 11.145 0.337 0.234 1.956 1.981 1.969 1.977 1.969 0.008 0.006 0.010 0.008 0.009 0.204 0.233 0.243 19 11.145 0.329 0.246 1.949 1.975 1.965 1.976 1.960 0.010 0.009 0.011 0.008 0.011 0.234 0.234 0.229 20 11.152 0.297 0.298 1.971 1.977 1.968 1.971 1.976 0.004 0.007 0.009 0.007 0.006 0.209 0.232 0.220 21 11.146 0.329 0.246 1.949 1.975 1.965 1.976 1.960 0.010 0.009 0.011 0.008 0.011 0.234 0.234 0.229 22 11.153 0.297 0.299 1.971 1.977 1.968 1.971 1.976 0.004 0.007 0.009 0.007 0.006 0.209 0.232 0.220 23 11.131 0.318 0.249 1.955 1.974 1.960 1.973 1.955 0.011 0.009 0.011 0.009 0.011 0.230 0.234 0.231 24 11.162 0.330 0.250 1.964 1.974 1.969 1.977 1.949 0.009 0.008 0.010 0.007 0.009 0.233 0.235 0.236 37 11.207 0.396 0.207 1.977 1.979 1.975 1.978 1.972 0.006 0.005 0.008 0.006 0.006 0.232 0.226 0.235 38 11.180 0.367 0.218 1.973 1.978 1.972 1.980 1.974 0.006 0.006 0.008 0.005 0.006 0.233 0.224 0.229 39 11.170 0.338 0.234 1.976 1.979 1.973 1.979 1.974 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 40 11.194 0.381 0.213 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.231 41 11.169 0.337 0.235 1.976 1.979 1.973 1.979 1.974 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 42 11.193 0.380 0.213 1.974 1.979 1.973 1.979 1.975 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.231 43 11.200 0.389 0.209 1.974 1.978 1.974 1.979 1.976 0.006 0.005 0.008 0.006 0.006 0.230 0.223 0.236 44 11.185 0.347 0.234 1.975 1.978 1.973 1.978 1.974 0.006 0.006 0.007 0.005 0.006 0.233 0.230 0.232 45 11.187 0.353 0.230 1.975 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.006 0.006 0.228 0.229 0.238 46 11.168 0.337 0.235 1.975 1.978 1.973 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.231 0.227 0.230 47 11.199 0.387 0.210 1.974 1.978 1.974 1.979 1.976 0.006 0.005 0.008 0.006 0.006 0.230 0.224 0.236 48 11.185 0.347 0.235 1.975 1.978 1.973 1.978 1.974 0.006 0.006 0.007 0.005 0.006 0.234 0.230 0.233 61 11.167 0.329 0.237 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.227 0.232 62 11.175 0.327 0.241 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.233 0.233 63 11.169 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 64 11.160 0.318 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.226 0.232 65 11.170 0.329 0.238 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 66 11.161 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.227 0.232 67 11.167 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.227 0.229 68 11.177 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.230 0.231 69 11.180 0.347 0.228 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.231 0.230 70 11.172 0.341 0.231 1.976 1.979 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.230 71 11.179 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.231 0.230 72 11.171 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.230 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.229 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.040 0.505 0.035 0.206 0.231 0.210 0.113 0.073 0.111 0.138 0.103 0.072 0.105 0.140 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 443 MB siesta: ============================== Begin CG move = 72 ============================== outcoor: Atomic coordinates (fractional): 0.46541240 0.42735796 0.38042108 1 1 O 0.48344227 0.91163672 0.37669867 1 2 O 0.98771021 0.16952957 0.37626191 1 3 O 0.98295856 0.67279907 0.37951448 1 4 O 0.64770557 0.16947929 0.37625922 1 5 O 0.65250835 0.67313074 0.37919616 1 6 O 0.81774984 0.42159250 0.37930225 1 7 O 0.81768617 0.92283935 0.37426356 1 8 O 0.17019912 0.42724615 0.38048530 1 9 O 0.15212829 0.91177686 0.37691131 1 10 O 0.31773544 0.15922136 0.37962610 1 11 O 0.31781154 0.64800728 0.38033686 1 12 O 0.65145586 0.33795861 0.36965835 2 13 Zn 0.65259337 0.83677917 0.36594449 2 14 Zn 0.98404492 0.33797533 0.36965757 2 15 Zn 0.98296447 0.83656689 0.36615570 2 16 Zn 0.31767534 0.30860160 0.36167236 2 17 Zn 0.31765429 0.82842888 0.36803701 2 18 Zn 0.48461010 0.07873679 0.36766234 2 19 Zn 0.50624625 0.59724843 0.36076047 2 20 Zn 0.15076623 0.07860405 0.36761963 2 21 Zn 0.12905486 0.59732664 0.36090734 2 22 Zn 0.81766172 0.09004463 0.36587833 2 23 Zn 0.81778409 0.58810783 0.36908014 2 24 Zn 0.64775977 0.33609321 0.32575420 1 25 O 0.65284142 0.83018452 0.32246847 1 26 O 0.98777522 0.33617610 0.32581125 1 27 O 0.98261367 0.83024416 0.32274664 1 28 O 0.31766488 0.32964826 0.32149473 1 29 O 0.31769011 0.82919152 0.32472177 1 30 O 0.48430957 0.08232775 0.32316540 1 31 O 0.48431273 0.58401062 0.32064717 1 32 O 0.15117911 0.08223592 0.32324155 1 33 O 0.15064117 0.58415751 0.32075002 1 34 O 0.81768138 0.08958382 0.32234892 1 35 O 0.81741154 0.58058181 0.32430937 1 36 O 0.81775813 0.41259540 0.31104123 2 37 Zn 0.81778987 0.92095311 0.30964911 2 38 Zn 0.14955871 0.41325211 0.30886569 2 39 Zn 0.15091549 0.91358389 0.30982780 2 40 Zn 0.48577853 0.41310477 0.30887120 2 41 Zn 0.48439800 0.91368022 0.30979051 2 42 Zn 0.64873411 0.17091065 0.30935817 2 43 Zn 0.65939081 0.66437181 0.30764387 2 44 Zn 0.31769432 0.16035997 0.30783114 2 45 Zn 0.31743606 0.67053173 0.30737511 2 46 Zn 0.98678702 0.17090754 0.30945836 2 47 Zn 0.97603230 0.66460401 0.30785055 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31768542 0.49980308 0.39197948 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 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 -7.2562 D Electric field for dipole correction = 0.000000 0.000000 0.002006 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.2339 -117981.2318 -117981.3079 0.0143 -5.0672 Dipole moment in unit cell = 0.0000 0.0000 -7.6896 D Electric field for dipole correction = 0.000000 0.000000 0.002125 Ry/Bohr/e siesta: 2 -117981.4587 -117981.2165 -117981.2932 0.8986 -4.9685 Dipole moment in unit cell = 0.0000 0.0000 -7.2696 D Electric field for dipole correction = 0.000000 0.000000 0.002009 Ry/Bohr/e siesta: 3 -117981.2337 -117981.2317 -117981.2959 0.0137 -5.0673 Dipole moment in unit cell = 0.0000 0.0000 -7.2793 D Electric field for dipole correction = 0.000000 0.000000 0.002012 Ry/Bohr/e siesta: 4 -117981.2338 -117981.2315 -117981.3075 0.0130 -5.0678 Dipole moment in unit cell = 0.0000 0.0000 -7.2516 D Electric field for dipole correction = 0.000000 0.000000 0.002004 Ry/Bohr/e siesta: 5 -117981.2334 -117981.2318 -117981.3074 0.0112 -5.0724 Dipole moment in unit cell = 0.0000 0.0000 -7.2478 D Electric field for dipole correction = 0.000000 0.000000 0.002003 Ry/Bohr/e siesta: 6 -117981.2333 -117981.2320 -117981.3080 0.0104 -5.0731 Dipole moment in unit cell = 0.0000 0.0000 -7.2785 D Electric field for dipole correction = 0.000000 0.000000 0.002012 Ry/Bohr/e siesta: 7 -117981.2334 -117981.2319 -117981.3081 0.0062 -5.0708 Dipole moment in unit cell = 0.0000 0.0000 -7.2547 D Electric field for dipole correction = 0.000000 0.000000 0.002005 Ry/Bohr/e siesta: 8 -117981.2329 -117981.2324 -117981.3081 0.0035 -5.0726 Dipole moment in unit cell = 0.0000 0.0000 -7.2613 D Electric field for dipole correction = 0.000000 0.000000 0.002007 Ry/Bohr/e siesta: 9 -117981.2329 -117981.2324 -117981.3088 0.0028 -5.0716 Dipole moment in unit cell = 0.0000 0.0000 -7.2756 D Electric field for dipole correction = 0.000000 0.000000 0.002011 Ry/Bohr/e siesta: 10 -117981.2331 -117981.2324 -117981.3088 0.0033 -5.0699 Dipole moment in unit cell = 0.0000 0.0000 -7.2831 D Electric field for dipole correction = 0.000000 0.000000 0.002013 Ry/Bohr/e siesta: 11 -117981.2332 -117981.2324 -117981.3083 0.0020 -5.0691 Dipole moment in unit cell = 0.0000 0.0000 -7.2786 D Electric field for dipole correction = 0.000000 0.000000 0.002012 Ry/Bohr/e siesta: 12 -117981.2331 -117981.2325 -117981.3083 0.0008 -5.0697 Dipole moment in unit cell = 0.0000 0.0000 -7.2685 D Electric field for dipole correction = 0.000000 0.000000 0.002009 Ry/Bohr/e siesta: 13 -117981.2330 -117981.2326 -117981.3085 0.0014 -5.0711 Dipole moment in unit cell = 0.0000 0.0000 -7.2706 D Electric field for dipole correction = 0.000000 0.000000 0.002010 Ry/Bohr/e siesta: 14 -117981.2329 -117981.2326 -117981.3087 0.0005 -5.0706 Dipole moment in unit cell = 0.0000 0.0000 -7.2693 D Electric field for dipole correction = 0.000000 0.000000 0.002009 Ry/Bohr/e siesta: 15 -117981.2329 -117981.2327 -117981.3087 0.0004 -5.0706 Dipole moment in unit cell = 0.0000 0.0000 -7.2695 D Electric field for dipole correction = 0.000000 0.000000 0.002009 Ry/Bohr/e siesta: E_KS(eV) = -117981.2327 siesta: Atomic forces (eV/Ang): 1 0.071693 -0.051978 -0.021765 2 0.017898 0.016337 -0.010160 3 -0.019821 -0.002434 0.003151 4 -0.014674 0.019199 0.013191 5 0.019494 0.013781 0.009777 6 0.007736 -0.006162 0.014215 7 -0.003463 0.015784 0.033522 8 0.002910 -0.009584 -0.005468 9 -0.111004 -0.065263 -0.036244 10 -0.026017 -0.009854 -0.008906 11 -0.011477 0.020115 0.006042 12 -0.004857 -0.176401 0.040213 13 -0.037744 0.010530 0.013924 14 0.004784 0.009148 -0.040508 15 0.026048 0.012376 0.023250 16 -0.001344 0.015051 -0.026397 17 0.005235 -0.056204 -0.082667 18 -0.002788 0.006779 -0.009199 19 -0.003111 -0.039359 -0.051513 20 -0.019833 0.023113 0.016289 21 0.009875 0.000604 -0.019095 22 0.016107 0.014960 0.005085 23 0.013897 0.017387 -0.052610 24 -0.006168 -0.001235 0.123118 25 -0.013993 0.009369 -0.007557 26 -0.055109 -0.045063 0.034147 27 0.011641 0.011801 -0.020893 28 0.057039 -0.033927 0.003391 29 -0.006775 0.047119 0.034271 30 -0.002625 0.006112 -0.021367 31 0.020068 -0.009953 0.005774 32 0.027498 -0.007549 -0.060619 33 -0.015091 -0.014674 -0.003256 34 0.015203 -0.027283 -0.029343 35 -0.001597 -0.143504 -0.032159 36 0.021655 0.000592 0.033715 37 -0.005765 0.021469 -0.053268 38 0.004412 0.007474 0.019447 39 0.027194 0.011696 0.019847 40 0.025608 -0.007075 0.005039 41 -0.013809 0.026848 0.019575 42 -0.028843 -0.011818 0.016451 43 0.040538 0.010884 0.014386 44 -0.019623 0.000508 0.039600 45 0.002436 0.008168 -0.030601 46 0.021760 -0.012277 0.038123 47 -0.044888 0.014677 0.000429 48 -0.020924 0.001405 0.004209 49 -0.000131 -0.019557 0.767114 50 0.003432 0.000129 0.252552 51 0.002234 -0.004240 0.126607 52 0.069781 -0.042838 0.401854 53 -0.000988 -0.009034 0.117708 54 -0.071961 -0.048736 0.377848 55 -0.060896 0.119141 0.599771 56 0.041790 -0.017172 0.169080 57 0.057494 0.114447 0.543598 58 -0.046891 -0.024654 0.138309 59 -0.002916 0.018068 0.206586 60 -0.002466 0.040753 0.021144 61 -0.012777 0.035936 0.137849 62 -0.002634 -0.074044 -0.041212 63 0.075472 0.007755 0.062204 64 0.024695 0.002063 0.031580 65 -0.053924 0.003146 0.066529 66 -0.014275 0.002931 0.037683 67 -0.001257 -0.044173 -0.098216 68 -0.001114 0.061512 -0.145663 69 -0.065602 -0.061449 -0.106912 70 -0.025128 0.052077 -0.041590 71 0.070356 -0.059353 -0.113341 72 0.028848 0.061467 -0.043493 73 0.001512 0.004183 -0.052702 74 -0.001076 0.015261 -0.021817 75 -0.005102 0.002974 -0.034098 76 -0.001326 0.013623 0.005229 77 0.008043 0.002520 -0.038084 78 0.007085 0.011084 -0.004888 79 0.000229 0.007750 0.025124 80 0.000430 -0.012705 0.012519 81 0.009081 0.014174 -0.010510 82 0.005187 -0.012436 0.012959 83 -0.006548 0.014444 -0.005488 84 -0.004096 -0.015232 0.021033 85 -0.005074 0.035894 0.099976 86 -0.004930 0.038350 0.079693 87 -0.001979 0.034540 0.092527 88 -0.003961 0.042246 0.079292 89 0.004929 0.034330 0.107423 90 0.005903 0.037569 0.084680 91 -0.009055 -0.026085 -0.102788 92 -0.001335 -0.012572 -0.108239 93 0.000392 -0.026969 -0.097648 94 0.001321 -0.009471 -0.104336 95 0.007739 -0.029015 -0.110809 96 -0.000512 -0.007269 -0.105211 97 0.000239 0.023626 0.155924 98 0.001076 0.019729 0.159881 99 0.001382 0.022705 0.152496 100 0.001636 0.021017 0.158486 101 -0.001048 0.021516 0.152169 102 -0.001071 0.020427 0.159065 103 0.002104 -0.015303 0.012923 104 0.002085 -0.020758 0.015260 105 -0.003117 -0.014885 0.014877 106 -0.001398 -0.019095 0.013720 107 0.001386 -0.013846 0.015954 108 0.000486 -0.018284 0.017260 109 0.001615 -0.170317 -0.168434 110 0.000978 -0.169350 -0.172151 111 -0.001636 -0.169371 -0.168746 112 -0.001036 -0.168740 -0.171649 113 -0.001045 -0.168215 -0.168555 114 -0.000870 -0.170632 -0.171026 115 -0.001897 0.068002 -0.202055 116 -0.001820 0.071338 -0.203419 117 0.001128 0.067613 -0.200810 118 -0.000047 0.069593 -0.204425 119 0.000468 0.065778 -0.204781 120 -0.000004 0.070987 -0.203304 121 -0.000608 0.067625 -0.342044 122 -0.000459 0.066200 -0.338931 123 0.000013 0.068502 -0.337041 124 0.000261 0.067224 -0.335820 125 0.000446 0.066998 -0.349961 126 0.000411 0.064871 -0.350276 127 -0.000082 -0.029887 -0.205341 128 -0.000027 -0.030585 -0.207569 129 0.000039 -0.030768 -0.210320 130 -0.000043 -0.031064 -0.209752 131 0.000057 -0.028765 -0.197038 132 0.000002 -0.028968 -0.195961 133 0.045371 0.309226 0.015255 ---------------------------------------- Tot 0.042358 -0.132799 -1.218129 ---------------------------------------- Max 0.767114 Res 0.101250 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.309226 constrained Stress-tensor-Voigt (kbar): -19.46 -18.69 -8.98 0.02 -0.51 -0.02 (Free)E + p*V (eV/cell) -117929.3265 Target enthalpy (eV/cell) -117981.3088 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.762 1.816 -0.021 1.738 1.744 1.738 -0.096 -0.084 -0.102 0.007 0.004 0.004 0.006 0.008 2 6.748 1.847 -0.027 1.662 1.904 1.622 -0.078 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 3 6.742 1.846 -0.026 1.644 1.898 1.641 -0.074 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 4 6.751 1.863 -0.033 1.634 1.868 1.670 -0.077 -0.133 -0.074 0.006 0.007 0.006 0.007 0.006 5 6.742 1.846 -0.026 1.644 1.899 1.641 -0.075 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 6 6.753 1.862 -0.033 1.634 1.871 1.671 -0.077 -0.133 -0.074 0.006 0.007 0.006 0.007 0.006 7 6.759 1.846 -0.028 1.627 1.925 1.656 -0.076 -0.143 -0.075 0.007 0.006 0.004 0.006 0.006 8 6.739 1.846 -0.025 1.635 1.889 1.651 -0.076 -0.134 -0.076 0.007 0.006 0.004 0.006 0.007 9 6.763 1.816 -0.021 1.738 1.744 1.739 -0.096 -0.084 -0.103 0.007 0.004 0.004 0.006 0.008 10 6.747 1.847 -0.027 1.662 1.903 1.623 -0.077 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.747 1.864 -0.033 1.661 1.875 1.632 -0.071 -0.133 -0.078 0.006 0.006 0.005 0.007 0.007 12 6.765 1.817 -0.022 1.739 1.745 1.741 -0.105 -0.085 -0.095 0.008 0.007 0.004 0.004 0.006 25 6.794 1.859 -0.040 1.760 1.740 1.746 -0.101 -0.105 -0.097 0.006 0.007 0.006 0.007 0.006 26 6.794 1.859 -0.040 1.746 1.754 1.748 -0.099 -0.107 -0.100 0.006 0.007 0.005 0.008 0.007 27 6.794 1.859 -0.040 1.761 1.739 1.746 -0.101 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.793 1.859 -0.040 1.746 1.753 1.749 -0.099 -0.107 -0.100 0.006 0.007 0.005 0.008 0.007 29 6.830 1.859 -0.046 1.783 1.746 1.771 -0.110 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.796 1.858 -0.040 1.757 1.739 1.754 -0.099 -0.105 -0.102 0.006 0.007 0.006 0.008 0.006 31 6.788 1.859 -0.039 1.746 1.751 1.740 -0.099 -0.107 -0.096 0.006 0.007 0.006 0.007 0.006 32 6.820 1.860 -0.045 1.774 1.738 1.774 -0.107 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.788 1.859 -0.039 1.747 1.750 1.740 -0.099 -0.107 -0.096 0.006 0.007 0.006 0.007 0.006 34 6.820 1.860 -0.045 1.774 1.738 1.774 -0.107 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 35 6.799 1.860 -0.042 1.749 1.752 1.753 -0.100 -0.108 -0.100 0.007 0.008 0.005 0.008 0.006 36 6.792 1.861 -0.041 1.737 1.756 1.747 -0.097 -0.107 -0.097 0.006 0.008 0.006 0.007 0.006 49 6.808 1.855 -0.040 1.757 1.753 1.757 -0.101 -0.105 -0.101 0.007 0.007 0.006 0.007 0.006 50 6.819 1.855 -0.042 1.769 1.752 1.763 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.828 1.854 -0.042 1.771 1.759 1.768 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.817 1.855 -0.041 1.767 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.828 1.854 -0.042 1.772 1.759 1.768 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.817 1.855 -0.041 1.767 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.811 1.856 -0.041 1.756 1.756 1.760 -0.101 -0.107 -0.101 0.007 0.008 0.006 0.008 0.007 56 6.826 1.856 -0.043 1.767 1.761 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.811 1.856 -0.041 1.757 1.755 1.760 -0.101 -0.107 -0.101 0.007 0.008 0.006 0.008 0.007 58 6.825 1.856 -0.043 1.767 1.760 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.824 1.856 -0.043 1.766 1.761 1.765 -0.105 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 60 6.831 1.855 -0.043 1.768 1.763 1.772 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.765 1.749 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.156 0.361 0.221 1.969 1.980 1.970 1.981 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.229 0.213 14 11.137 0.309 0.259 1.955 1.973 1.963 1.972 1.951 0.010 0.009 0.011 0.010 0.011 0.232 0.238 0.235 15 11.156 0.360 0.221 1.969 1.980 1.970 1.981 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.230 0.213 16 11.137 0.310 0.259 1.955 1.973 1.963 1.972 1.951 0.010 0.009 0.011 0.010 0.011 0.232 0.238 0.235 17 11.147 0.303 0.293 1.979 1.968 1.969 1.982 1.968 0.006 0.007 0.009 0.006 0.004 0.223 0.231 0.199 18 11.144 0.336 0.235 1.956 1.981 1.968 1.977 1.969 0.008 0.006 0.010 0.008 0.009 0.205 0.233 0.243 19 11.145 0.329 0.247 1.949 1.975 1.965 1.976 1.960 0.010 0.009 0.011 0.008 0.011 0.234 0.234 0.229 20 11.151 0.297 0.298 1.971 1.977 1.968 1.971 1.976 0.004 0.007 0.009 0.007 0.006 0.208 0.232 0.220 21 11.145 0.329 0.247 1.949 1.975 1.965 1.976 1.960 0.010 0.009 0.011 0.008 0.011 0.234 0.235 0.229 22 11.152 0.297 0.299 1.971 1.977 1.968 1.971 1.976 0.004 0.007 0.009 0.007 0.006 0.208 0.232 0.220 23 11.130 0.319 0.249 1.955 1.974 1.960 1.973 1.955 0.011 0.009 0.011 0.009 0.011 0.230 0.234 0.230 24 11.162 0.332 0.249 1.964 1.975 1.969 1.978 1.949 0.009 0.008 0.010 0.007 0.009 0.233 0.234 0.235 37 11.208 0.398 0.206 1.977 1.979 1.975 1.978 1.972 0.006 0.005 0.008 0.006 0.006 0.232 0.225 0.235 38 11.180 0.367 0.218 1.973 1.978 1.972 1.980 1.974 0.006 0.006 0.008 0.005 0.007 0.233 0.224 0.229 39 11.171 0.339 0.234 1.976 1.979 1.973 1.979 1.974 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 40 11.194 0.381 0.213 1.974 1.979 1.972 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.231 41 11.170 0.338 0.234 1.976 1.979 1.973 1.979 1.974 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 42 11.193 0.379 0.214 1.974 1.979 1.972 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.231 43 11.199 0.388 0.210 1.974 1.978 1.974 1.978 1.976 0.006 0.005 0.008 0.006 0.006 0.230 0.223 0.236 44 11.185 0.348 0.234 1.975 1.978 1.973 1.978 1.974 0.006 0.006 0.007 0.005 0.006 0.233 0.230 0.232 45 11.186 0.350 0.232 1.975 1.979 1.973 1.977 1.975 0.005 0.005 0.007 0.006 0.006 0.228 0.229 0.238 46 11.168 0.336 0.235 1.975 1.978 1.973 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.227 0.230 47 11.198 0.386 0.211 1.974 1.978 1.974 1.978 1.976 0.006 0.005 0.008 0.006 0.006 0.230 0.223 0.236 48 11.185 0.347 0.234 1.975 1.978 1.973 1.978 1.974 0.006 0.006 0.007 0.005 0.006 0.233 0.230 0.233 61 11.167 0.329 0.237 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.227 0.232 62 11.175 0.327 0.241 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.233 0.233 63 11.169 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 64 11.160 0.318 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.226 0.232 65 11.170 0.329 0.238 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 66 11.161 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.227 0.232 67 11.167 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.227 0.229 68 11.177 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.231 0.231 69 11.180 0.347 0.228 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.231 0.230 70 11.172 0.341 0.231 1.976 1.979 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.230 71 11.179 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.231 0.230 72 11.171 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.230 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.229 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.042 0.505 0.035 0.206 0.232 0.209 0.114 0.073 0.110 0.138 0.102 0.072 0.106 0.141 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 446 MB siesta: ============================== Begin CG move = 73 ============================== outcoor: Atomic coordinates (fractional): 0.46546504 0.42716950 0.38043217 1 1 O 0.48352169 0.91165909 0.37670036 1 2 O 0.98750884 0.16948995 0.37629412 1 3 O 0.98278178 0.67271659 0.37950861 1 4 O 0.64787651 0.16949970 0.37630223 1 5 O 0.65261850 0.67295971 0.37922920 1 6 O 0.81771805 0.42168817 0.37919703 1 7 O 0.81762077 0.92280912 0.37429777 1 8 O 0.17013443 0.42706275 0.38048847 1 9 O 0.15211268 0.91174825 0.37688133 1 10 O 0.31777311 0.15947210 0.37956570 1 11 O 0.31779197 0.64754969 0.38037291 1 12 O 0.65130577 0.33797046 0.36969247 2 13 Zn 0.65262651 0.83667085 0.36593779 2 14 Zn 0.98413432 0.33797877 0.36969856 2 15 Zn 0.98288649 0.83655935 0.36621061 2 16 Zn 0.31769256 0.30869130 0.36157179 2 17 Zn 0.31769482 0.82847539 0.36801264 2 18 Zn 0.48468702 0.07870467 0.36763787 2 19 Zn 0.50618155 0.59725783 0.36078825 2 20 Zn 0.15075012 0.07867634 0.36764035 2 21 Zn 0.12910071 0.59732025 0.36092255 2 22 Zn 0.81765724 0.08996353 0.36580115 2 23 Zn 0.81776036 0.58808154 0.36887016 2 24 Zn 0.64790284 0.33607563 0.32573962 1 25 O 0.65257706 0.82983064 0.32254790 1 26 O 0.98759286 0.33614684 0.32578087 1 27 O 0.98293003 0.82984612 0.32280882 1 28 O 0.31773705 0.32985708 0.32144406 1 29 O 0.31770043 0.82911783 0.32469057 1 30 O 0.48455283 0.08231955 0.32322285 1 31 O 0.48456718 0.58390056 0.32062879 1 32 O 0.15095613 0.08226217 0.32329655 1 33 O 0.15079765 0.58385967 0.32075912 1 34 O 0.81766181 0.08873105 0.32228543 1 35 O 0.81758408 0.58041444 0.32428211 1 36 O 0.81774858 0.41255448 0.31092770 2 37 Zn 0.81783871 0.92062661 0.30966093 2 38 Zn 0.14950398 0.41318760 0.30886565 2 39 Zn 0.15094099 0.91358690 0.30984596 2 40 Zn 0.48590067 0.41314612 0.30886885 2 41 Zn 0.48435991 0.91364449 0.30981529 2 42 Zn 0.64907232 0.17090195 0.30937505 2 43 Zn 0.65939807 0.66425312 0.30766344 2 44 Zn 0.31769451 0.16028733 0.30788500 2 45 Zn 0.31757632 0.67037506 0.30739702 2 46 Zn 0.98643233 0.17088102 0.30946134 2 47 Zn 0.97616896 0.66441184 0.30783344 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31778443 0.50008905 0.39202798 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 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 -7.2727 D Electric field for dipole correction = 0.000000 0.000000 0.002010 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.2366 -117981.2359 -117981.3120 0.0199 -5.0735 Dipole moment in unit cell = 0.0000 0.0000 -7.1273 D Electric field for dipole correction = 0.000000 0.000000 0.001970 Ry/Bohr/e siesta: 2 -117981.3351 -117981.2292 -117981.3053 0.3119 -5.0230 Dipole moment in unit cell = 0.0000 0.0000 -7.2640 D Electric field for dipole correction = 0.000000 0.000000 0.002008 Ry/Bohr/e siesta: 3 -117981.2357 -117981.2359 -117981.3230 0.0186 -5.0725 Dipole moment in unit cell = 0.0000 0.0000 -7.2643 D Electric field for dipole correction = 0.000000 0.000000 0.002008 Ry/Bohr/e siesta: 4 -117981.2355 -117981.2358 -117981.3122 0.0179 -5.0716 Dipole moment in unit cell = 0.0000 0.0000 -7.3100 D Electric field for dipole correction = 0.000000 0.000000 0.002021 Ry/Bohr/e siesta: 5 -117981.2358 -117981.2351 -117981.3116 0.0127 -5.0650 Dipole moment in unit cell = 0.0000 0.0000 -7.3114 D Electric field for dipole correction = 0.000000 0.000000 0.002021 Ry/Bohr/e siesta: 6 -117981.2360 -117981.2351 -117981.3108 0.0095 -5.0648 Dipole moment in unit cell = 0.0000 0.0000 -7.2815 D Electric field for dipole correction = 0.000000 0.000000 0.002013 Ry/Bohr/e siesta: 7 -117981.2359 -117981.2351 -117981.3107 0.0043 -5.0671 Dipole moment in unit cell = 0.0000 0.0000 -7.2765 D Electric field for dipole correction = 0.000000 0.000000 0.002011 Ry/Bohr/e siesta: 8 -117981.2359 -117981.2350 -117981.3111 0.0020 -5.0686 Dipole moment in unit cell = 0.0000 0.0000 -7.2718 D Electric field for dipole correction = 0.000000 0.000000 0.002010 Ry/Bohr/e siesta: 9 -117981.2359 -117981.2351 -117981.3110 0.0030 -5.0694 Dipole moment in unit cell = 0.0000 0.0000 -7.2621 D Electric field for dipole correction = 0.000000 0.000000 0.002007 Ry/Bohr/e siesta: 10 -117981.2357 -117981.2352 -117981.3112 0.0009 -5.0710 Dipole moment in unit cell = 0.0000 0.0000 -7.2668 D Electric field for dipole correction = 0.000000 0.000000 0.002009 Ry/Bohr/e siesta: 11 -117981.2356 -117981.2352 -117981.3113 0.0009 -5.0703 Dipole moment in unit cell = 0.0000 0.0000 -7.2708 D Electric field for dipole correction = 0.000000 0.000000 0.002010 Ry/Bohr/e siesta: 12 -117981.2356 -117981.2352 -117981.3113 0.0007 -5.0699 Dipole moment in unit cell = 0.0000 0.0000 -7.2760 D Electric field for dipole correction = 0.000000 0.000000 0.002011 Ry/Bohr/e siesta: 13 -117981.2355 -117981.2352 -117981.3113 0.0009 -5.0693 Dipole moment in unit cell = 0.0000 0.0000 -7.2718 D Electric field for dipole correction = 0.000000 0.000000 0.002010 Ry/Bohr/e siesta: 14 -117981.2355 -117981.2353 -117981.3113 0.0007 -5.0699 Dipole moment in unit cell = 0.0000 0.0000 -7.2700 D Electric field for dipole correction = 0.000000 0.000000 0.002009 Ry/Bohr/e siesta: 15 -117981.2355 -117981.2353 -117981.3114 0.0003 -5.0703 Dipole moment in unit cell = 0.0000 0.0000 -7.2712 D Electric field for dipole correction = 0.000000 0.000000 0.002010 Ry/Bohr/e siesta: E_KS(eV) = -117981.2353 siesta: Atomic forces (eV/Ang): 1 0.032783 -0.020740 -0.014720 2 0.004336 0.001588 -0.009301 3 -0.012124 -0.002053 -0.008065 4 -0.000817 0.011757 0.006951 5 0.011347 0.002382 -0.006278 6 0.000134 0.000600 0.005351 7 -0.001557 0.008268 0.031877 8 0.003630 -0.005685 -0.009150 9 -0.044635 -0.023006 -0.020252 10 -0.012739 -0.005841 -0.007368 11 -0.006974 -0.002568 0.004049 12 -0.001842 -0.029905 0.001075 13 -0.015151 0.009206 -0.000115 14 0.002968 0.009939 -0.017353 15 0.015676 0.008441 0.003406 16 0.002973 0.008234 -0.026008 17 0.001865 -0.034931 -0.010188 18 -0.002653 0.002393 -0.002634 19 -0.003224 -0.017235 -0.028119 20 0.006867 0.011772 0.007314 21 0.007339 -0.015355 -0.016690 22 -0.005746 0.006735 0.005132 23 0.007722 0.016717 -0.015833 24 -0.008416 0.009896 0.110612 25 -0.014977 0.001973 -0.005573 26 -0.027628 -0.014825 0.009380 27 0.015621 0.002369 -0.011996 28 0.026104 -0.005141 -0.008077 29 -0.007647 0.017578 0.023295 30 -0.002573 0.002787 -0.005955 31 -0.000010 -0.006268 -0.013347 32 0.002204 0.001143 -0.030411 33 0.001693 -0.010810 -0.020316 34 0.009948 -0.004480 -0.019471 35 0.000089 -0.062500 -0.009547 36 0.009182 0.009397 0.020665 37 -0.001378 0.018700 -0.002770 38 -0.000247 -0.011673 0.011320 39 0.017373 0.002698 0.012830 40 0.011542 -0.003055 -0.000029 41 -0.013675 0.007967 0.013036 42 -0.011983 -0.003072 0.006196 43 0.010728 0.009077 0.005255 44 -0.011758 0.008698 0.015649 45 -0.000503 0.011346 -0.028996 46 0.005901 0.000235 0.018550 47 -0.019144 0.013740 -0.002041 48 -0.012144 0.011749 0.009839 49 -0.000362 -0.018334 0.751126 50 0.003425 -0.006856 0.258637 51 -0.001268 -0.003953 0.121622 52 0.068122 -0.042270 0.409415 53 0.002436 -0.008295 0.112777 54 -0.070070 -0.048367 0.388874 55 -0.057384 0.120144 0.604376 56 0.045677 -0.018230 0.176322 57 0.053768 0.114927 0.545339 58 -0.047957 -0.026583 0.136218 59 -0.002829 0.014253 0.227397 60 -0.002617 0.040447 0.028927 61 -0.013346 0.034814 0.137710 62 -0.004801 -0.068517 -0.045780 63 0.073975 0.008978 0.064191 64 0.023280 0.001842 0.031350 65 -0.051882 0.004226 0.068246 66 -0.010275 0.001364 0.037279 67 -0.001249 -0.045396 -0.095051 68 -0.001000 0.060301 -0.143230 69 -0.058188 -0.064248 -0.109729 70 -0.024227 0.054043 -0.042506 71 0.063093 -0.062731 -0.116382 72 0.027836 0.061462 -0.044029 73 0.001637 0.003921 -0.052702 74 -0.000702 0.014631 -0.019921 75 -0.004717 0.002936 -0.034717 76 -0.000764 0.013674 0.004539 77 0.007526 0.002516 -0.038564 78 0.006369 0.011293 -0.005100 79 0.000226 0.007940 0.024321 80 0.000311 -0.012686 0.012264 81 0.007927 0.014617 -0.009400 82 0.004991 -0.013051 0.013495 83 -0.005414 0.014912 -0.004454 84 -0.003783 -0.015516 0.020981 85 -0.004805 0.035422 0.099972 86 -0.004339 0.038582 0.079067 87 -0.001916 0.034472 0.093155 88 -0.003804 0.042310 0.079691 89 0.004609 0.033867 0.107552 90 0.005153 0.037909 0.084599 91 -0.008487 -0.026090 -0.102612 92 -0.001054 -0.012313 -0.108136 93 0.000346 -0.027289 -0.098707 94 0.001138 -0.009332 -0.104377 95 0.007227 -0.028896 -0.110610 96 -0.000609 -0.007057 -0.105018 97 0.000204 0.023658 0.155687 98 0.001035 0.019696 0.159814 99 0.001267 0.022848 0.152537 100 0.001444 0.020924 0.158697 101 -0.000921 0.021666 0.152162 102 -0.000857 0.020331 0.159212 103 0.002120 -0.015233 0.013163 104 0.002130 -0.020813 0.015291 105 -0.002999 -0.014853 0.014898 106 -0.001368 -0.019156 0.013598 107 0.001259 -0.013814 0.016043 108 0.000415 -0.018351 0.017209 109 0.001541 -0.170340 -0.168304 110 0.000906 -0.169371 -0.172114 111 -0.001545 -0.169382 -0.168636 112 -0.000940 -0.168751 -0.171649 113 -0.001063 -0.168227 -0.168509 114 -0.000898 -0.170596 -0.171180 115 -0.001826 0.067941 -0.202105 116 -0.001777 0.071429 -0.203421 117 0.001040 0.067553 -0.200843 118 -0.000109 0.069674 -0.204387 119 0.000485 0.065699 -0.204696 120 0.000017 0.071047 -0.203211 121 -0.000577 0.067631 -0.342114 122 -0.000433 0.066158 -0.338984 123 0.000023 0.068517 -0.337086 124 0.000273 0.067192 -0.335852 125 0.000418 0.067021 -0.350026 126 0.000369 0.064840 -0.350323 127 -0.000082 -0.029881 -0.205280 128 -0.000026 -0.030581 -0.207507 129 0.000039 -0.030759 -0.210255 130 -0.000043 -0.031054 -0.209688 131 0.000057 -0.028758 -0.196977 132 0.000000 -0.028962 -0.195897 133 0.011936 0.091161 0.005696 ---------------------------------------- Tot 0.001217 -0.055862 -1.185442 ---------------------------------------- Max 0.751126 Res 0.098610 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.110612 constrained Stress-tensor-Voigt (kbar): -19.38 -18.73 -9.00 0.01 -0.48 -0.01 (Free)E + p*V (eV/cell) -117929.3522 Target enthalpy (eV/cell) -117981.3114 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.761 1.816 -0.021 1.738 1.744 1.737 -0.096 -0.084 -0.102 0.007 0.004 0.004 0.006 0.008 2 6.748 1.847 -0.027 1.662 1.904 1.623 -0.078 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 3 6.741 1.846 -0.026 1.644 1.898 1.641 -0.074 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 4 6.751 1.863 -0.033 1.633 1.868 1.670 -0.077 -0.133 -0.074 0.006 0.007 0.006 0.007 0.006 5 6.741 1.846 -0.026 1.644 1.899 1.640 -0.074 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 6 6.752 1.863 -0.033 1.634 1.869 1.671 -0.077 -0.133 -0.074 0.006 0.007 0.006 0.007 0.006 7 6.759 1.846 -0.028 1.627 1.925 1.656 -0.076 -0.143 -0.075 0.007 0.006 0.004 0.006 0.006 8 6.739 1.847 -0.025 1.635 1.888 1.651 -0.076 -0.134 -0.076 0.007 0.006 0.004 0.006 0.007 9 6.761 1.816 -0.021 1.738 1.744 1.737 -0.096 -0.084 -0.102 0.007 0.004 0.004 0.006 0.008 10 6.748 1.847 -0.027 1.662 1.903 1.623 -0.078 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.747 1.864 -0.033 1.661 1.875 1.631 -0.071 -0.133 -0.078 0.006 0.006 0.005 0.007 0.007 12 6.768 1.817 -0.023 1.745 1.744 1.741 -0.106 -0.085 -0.095 0.008 0.007 0.004 0.004 0.006 25 6.794 1.859 -0.040 1.760 1.740 1.746 -0.101 -0.105 -0.097 0.006 0.007 0.006 0.007 0.006 26 6.794 1.859 -0.040 1.746 1.754 1.749 -0.099 -0.107 -0.100 0.006 0.007 0.005 0.008 0.007 27 6.794 1.859 -0.040 1.760 1.739 1.746 -0.101 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.793 1.859 -0.040 1.746 1.752 1.749 -0.099 -0.107 -0.100 0.006 0.007 0.005 0.008 0.007 29 6.831 1.859 -0.046 1.784 1.746 1.771 -0.111 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.796 1.858 -0.040 1.756 1.739 1.755 -0.099 -0.105 -0.102 0.006 0.007 0.006 0.008 0.006 31 6.788 1.859 -0.039 1.746 1.751 1.740 -0.099 -0.107 -0.096 0.006 0.007 0.005 0.007 0.006 32 6.821 1.860 -0.045 1.774 1.739 1.774 -0.107 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.788 1.859 -0.039 1.747 1.750 1.740 -0.099 -0.106 -0.096 0.006 0.007 0.005 0.007 0.006 34 6.820 1.860 -0.045 1.774 1.738 1.774 -0.107 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 35 6.800 1.860 -0.042 1.748 1.753 1.754 -0.099 -0.108 -0.100 0.007 0.008 0.005 0.008 0.006 36 6.793 1.860 -0.041 1.739 1.756 1.748 -0.098 -0.107 -0.097 0.006 0.008 0.006 0.007 0.006 49 6.808 1.855 -0.040 1.757 1.753 1.758 -0.101 -0.104 -0.102 0.007 0.007 0.006 0.007 0.006 50 6.819 1.855 -0.042 1.769 1.752 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.828 1.854 -0.042 1.771 1.759 1.768 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.816 1.855 -0.041 1.767 1.751 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.829 1.854 -0.042 1.772 1.760 1.768 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.817 1.855 -0.041 1.767 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.811 1.856 -0.041 1.756 1.756 1.760 -0.101 -0.108 -0.101 0.007 0.008 0.006 0.008 0.007 56 6.825 1.856 -0.043 1.767 1.761 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.811 1.856 -0.041 1.757 1.755 1.761 -0.101 -0.107 -0.101 0.007 0.008 0.006 0.008 0.007 58 6.825 1.856 -0.043 1.767 1.759 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.824 1.856 -0.043 1.766 1.761 1.765 -0.105 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 60 6.831 1.855 -0.043 1.768 1.763 1.771 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.765 1.749 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.156 0.361 0.221 1.969 1.980 1.970 1.981 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.229 0.213 14 11.136 0.308 0.259 1.955 1.973 1.963 1.972 1.951 0.010 0.009 0.011 0.010 0.011 0.232 0.238 0.235 15 11.156 0.361 0.221 1.969 1.980 1.970 1.981 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.229 0.213 16 11.137 0.310 0.259 1.955 1.973 1.963 1.972 1.951 0.010 0.009 0.011 0.010 0.011 0.232 0.238 0.235 17 11.147 0.302 0.293 1.979 1.968 1.969 1.982 1.969 0.006 0.007 0.009 0.006 0.004 0.223 0.231 0.200 18 11.145 0.337 0.234 1.956 1.981 1.969 1.977 1.969 0.008 0.006 0.010 0.008 0.009 0.204 0.233 0.243 19 11.145 0.329 0.246 1.949 1.975 1.965 1.976 1.960 0.010 0.009 0.011 0.008 0.011 0.234 0.234 0.229 20 11.152 0.297 0.298 1.971 1.977 1.968 1.971 1.976 0.004 0.007 0.009 0.007 0.006 0.208 0.232 0.220 21 11.145 0.329 0.246 1.949 1.975 1.965 1.976 1.960 0.010 0.009 0.011 0.008 0.011 0.234 0.234 0.229 22 11.153 0.297 0.299 1.971 1.977 1.968 1.971 1.976 0.004 0.007 0.009 0.007 0.006 0.209 0.232 0.220 23 11.130 0.318 0.249 1.955 1.974 1.960 1.973 1.955 0.011 0.009 0.011 0.009 0.011 0.230 0.234 0.231 24 11.162 0.331 0.249 1.964 1.974 1.969 1.977 1.949 0.009 0.008 0.010 0.007 0.009 0.233 0.235 0.236 37 11.207 0.396 0.207 1.977 1.979 1.975 1.978 1.972 0.006 0.005 0.008 0.006 0.006 0.232 0.225 0.235 38 11.180 0.367 0.218 1.973 1.978 1.972 1.980 1.974 0.006 0.006 0.008 0.005 0.006 0.233 0.224 0.229 39 11.170 0.338 0.234 1.976 1.979 1.973 1.979 1.974 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 40 11.194 0.381 0.213 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.231 41 11.170 0.337 0.235 1.976 1.979 1.973 1.979 1.974 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 42 11.193 0.380 0.213 1.974 1.979 1.973 1.979 1.975 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.231 43 11.200 0.389 0.210 1.974 1.978 1.974 1.979 1.976 0.006 0.005 0.008 0.006 0.006 0.230 0.223 0.236 44 11.185 0.347 0.234 1.975 1.978 1.973 1.978 1.974 0.006 0.006 0.007 0.005 0.006 0.233 0.230 0.232 45 11.187 0.353 0.231 1.975 1.979 1.973 1.978 1.975 0.005 0.005 0.007 0.006 0.006 0.228 0.229 0.238 46 11.168 0.337 0.235 1.975 1.978 1.973 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.231 0.227 0.230 47 11.199 0.387 0.210 1.974 1.978 1.974 1.979 1.976 0.006 0.005 0.008 0.006 0.006 0.230 0.224 0.236 48 11.185 0.347 0.234 1.975 1.978 1.973 1.978 1.974 0.006 0.006 0.007 0.005 0.006 0.234 0.230 0.233 61 11.167 0.329 0.237 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.227 0.232 62 11.175 0.327 0.241 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.233 0.233 63 11.169 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 64 11.160 0.318 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.227 0.232 65 11.170 0.329 0.238 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 66 11.161 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.227 0.232 67 11.167 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.227 0.229 68 11.177 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.230 0.231 69 11.180 0.347 0.228 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.231 0.230 70 11.172 0.341 0.231 1.976 1.979 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.230 71 11.179 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.231 0.230 72 11.171 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.230 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.229 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.040 0.505 0.035 0.206 0.231 0.209 0.113 0.073 0.111 0.138 0.103 0.072 0.105 0.140 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 28. Mean atomic displacement = 0.0039 * Maximum dynamic memory allocated = 448 MB siesta: ============================== Begin CG move = 74 ============================== outcoor: Atomic coordinates (fractional): 0.46563459 0.42719882 0.38040466 1 1 O 0.48348864 0.91165076 0.37668704 1 2 O 0.98758542 0.16950891 0.37625903 1 3 O 0.98291191 0.67284492 0.37952209 1 4 O 0.64781825 0.16949728 0.37626118 1 5 O 0.65253502 0.67309399 0.37921082 1 6 O 0.81773242 0.42166075 0.37931880 1 7 O 0.81769408 0.92280075 0.37425975 1 8 O 0.16989823 0.42707564 0.38045987 1 9 O 0.15204309 0.91173778 0.37689476 1 10 O 0.31769962 0.15926587 0.37961718 1 11 O 0.31779517 0.64773428 0.38034669 1 12 O 0.65132370 0.33801243 0.36966620 2 13 Zn 0.65262014 0.83680889 0.36592049 2 14 Zn 0.98416622 0.33802294 0.36967158 2 15 Zn 0.98296523 0.83661077 0.36613495 2 16 Zn 0.31769131 0.30842896 0.36163563 2 17 Zn 0.31764681 0.82845304 0.36802789 2 18 Zn 0.48460748 0.07863371 0.36762026 2 19 Zn 0.50627505 0.59731589 0.36077643 2 20 Zn 0.15080943 0.07853586 0.36760291 2 21 Zn 0.12902882 0.59736249 0.36091754 2 22 Zn 0.81771011 0.09011831 0.36583979 2 23 Zn 0.81772466 0.58815653 0.36917391 2 24 Zn 0.64769742 0.33610003 0.32574358 1 25 O 0.65260261 0.83001941 0.32249920 1 26 O 0.98783249 0.33618238 0.32578863 1 27 O 0.98285489 0.83012239 0.32275077 1 28 O 0.31763284 0.32979464 0.32151297 1 29 O 0.31767606 0.82918970 0.32470676 1 30 O 0.48436650 0.08229108 0.32316161 1 31 O 0.48438646 0.58399117 0.32060356 1 32 O 0.15113771 0.08218214 0.32322818 1 33 O 0.15074152 0.58406289 0.32072698 1 34 O 0.81767736 0.08903752 0.32232170 1 35 O 0.81751074 0.58059469 0.32432970 1 36 O 0.81774707 0.41268948 0.31101105 2 37 Zn 0.81779974 0.92081190 0.30966651 2 38 Zn 0.14965710 0.41325195 0.30888226 2 39 Zn 0.15099535 0.91356766 0.30983202 2 40 Zn 0.48571961 0.41315863 0.30888750 2 41 Zn 0.48431236 0.91365482 0.30980433 2 42 Zn 0.64888203 0.17095893 0.30936892 2 43 Zn 0.65931724 0.66439222 0.30766868 2 44 Zn 0.31769115 0.16040585 0.30780628 2 45 Zn 0.31750670 0.67049632 0.30740422 2 46 Zn 0.98658136 0.17097750 0.30945642 2 47 Zn 0.97598658 0.66462412 0.30785926 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31778502 0.50037546 0.39199820 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 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 -7.1821 D Electric field for dipole correction = 0.000000 0.000000 0.001985 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.2382 -117981.2317 -117981.3078 0.0144 -5.0713 Dipole moment in unit cell = 0.0000 0.0000 -9.6963 D Electric field for dipole correction = 0.000000 0.000000 0.002680 Ry/Bohr/e siesta: 2 -117981.6446 -117981.1765 -117981.2543 0.4017 -4.7037 Dipole moment in unit cell = 0.0000 0.0000 -7.3308 D Electric field for dipole correction = 0.000000 0.000000 0.002026 Ry/Bohr/e siesta: 3 -117981.2399 -117981.2303 -117981.2901 0.0134 -5.0586 Dipole moment in unit cell = 0.0000 0.0000 -7.3023 D Electric field for dipole correction = 0.000000 0.000000 0.002018 Ry/Bohr/e siesta: 4 -117981.2392 -117981.2307 -117981.3050 0.0135 -5.0615 Dipole moment in unit cell = 0.0000 0.0000 -7.2638 D Electric field for dipole correction = 0.000000 0.000000 0.002008 Ry/Bohr/e siesta: 5 -117981.2385 -117981.2316 -117981.3065 0.0121 -5.0678 Dipole moment in unit cell = 0.0000 0.0000 -7.2340 D Electric field for dipole correction = 0.000000 0.000000 0.001999 Ry/Bohr/e siesta: 6 -117981.2382 -117981.2324 -117981.3079 0.0114 -5.0718 Dipole moment in unit cell = 0.0000 0.0000 -7.2418 D Electric field for dipole correction = 0.000000 0.000000 0.002002 Ry/Bohr/e siesta: 7 -117981.2379 -117981.2352 -117981.3115 0.0051 -5.0749 Dipole moment in unit cell = 0.0000 0.0000 -7.2415 D Electric field for dipole correction = 0.000000 0.000000 0.002002 Ry/Bohr/e siesta: 8 -117981.2376 -117981.2367 -117981.3130 0.0042 -5.0751 Dipole moment in unit cell = 0.0000 0.0000 -7.2625 D Electric field for dipole correction = 0.000000 0.000000 0.002007 Ry/Bohr/e siesta: 9 -117981.2377 -117981.2370 -117981.3137 0.0014 -5.0729 Dipole moment in unit cell = 0.0000 0.0000 -7.2644 D Electric field for dipole correction = 0.000000 0.000000 0.002008 Ry/Bohr/e siesta: 10 -117981.2377 -117981.2371 -117981.3133 0.0014 -5.0721 Dipole moment in unit cell = 0.0000 0.0000 -7.2819 D Electric field for dipole correction = 0.000000 0.000000 0.002013 Ry/Bohr/e siesta: 11 -117981.2379 -117981.2373 -117981.3135 0.0010 -5.0687 Dipole moment in unit cell = 0.0000 0.0000 -7.2746 D Electric field for dipole correction = 0.000000 0.000000 0.002011 Ry/Bohr/e siesta: 12 -117981.2380 -117981.2375 -117981.3133 0.0012 -5.0691 Dipole moment in unit cell = 0.0000 0.0000 -7.2740 D Electric field for dipole correction = 0.000000 0.000000 0.002011 Ry/Bohr/e siesta: 13 -117981.2380 -117981.2375 -117981.3133 0.0013 -5.0690 Dipole moment in unit cell = 0.0000 0.0000 -7.2642 D Electric field for dipole correction = 0.000000 0.000000 0.002008 Ry/Bohr/e siesta: 14 -117981.2380 -117981.2377 -117981.3135 0.0004 -5.0696 Dipole moment in unit cell = 0.0000 0.0000 -7.2614 D Electric field for dipole correction = 0.000000 0.000000 0.002007 Ry/Bohr/e siesta: E_KS(eV) = -117981.2378 siesta: Atomic forces (eV/Ang): 1 -0.028792 0.008220 0.004427 2 0.005194 -0.001462 -0.006762 3 0.003261 -0.001422 -0.001880 4 0.001837 0.021928 0.015135 5 0.001298 0.004848 0.000738 6 -0.012228 0.015138 0.021218 7 -0.001802 -0.009792 0.030578 8 0.002312 0.005648 -0.007381 9 0.029350 0.013601 0.002281 10 -0.006240 -0.013004 -0.005214 11 -0.000039 -0.008009 0.010365 12 -0.001751 -0.023493 0.004268 13 -0.004979 0.006725 0.014126 14 0.003902 -0.002603 -0.023347 15 0.000055 0.007683 0.018891 16 -0.009860 0.005208 -0.025078 17 0.001277 -0.001969 -0.031224 18 -0.000909 0.013136 -0.008618 19 0.005921 0.006801 -0.029292 20 -0.012001 -0.004310 -0.020855 21 -0.006166 0.031083 -0.013676 22 -0.002841 -0.004831 -0.020541 23 -0.001526 -0.003087 -0.037645 24 0.010748 -0.019268 0.128276 25 0.000431 0.008340 -0.004355 26 -0.031842 -0.023069 0.024723 27 -0.005858 0.009113 -0.011978 28 0.033322 -0.019497 0.001694 29 0.003946 0.020979 0.012214 30 -0.000494 0.000787 -0.005709 31 0.011785 0.001144 0.000050 32 0.021542 -0.001749 -0.017128 33 -0.012956 0.000133 -0.006296 34 0.002420 -0.010819 -0.004578 35 -0.002741 -0.077860 -0.024558 36 0.005424 0.002349 0.033189 37 -0.002450 -0.004695 -0.042031 38 0.002822 -0.012358 0.004045 39 0.007987 0.015627 -0.004979 40 0.014058 -0.000028 -0.005035 41 -0.008437 0.008680 -0.005377 42 -0.012746 -0.005627 0.004240 43 0.034480 -0.005113 0.009441 44 0.008043 -0.011820 0.023089 45 -0.001197 0.005526 -0.018644 46 0.009216 -0.009306 0.005858 47 -0.028583 -0.006830 0.001906 48 -0.004212 -0.011930 -0.002758 49 -0.000589 -0.020089 0.762800 50 0.002937 -0.003064 0.257642 51 0.002182 -0.006755 0.128107 52 0.070241 -0.041688 0.401403 53 -0.000895 -0.011407 0.120817 54 -0.072011 -0.047612 0.382016 55 -0.059482 0.119883 0.602677 56 0.043727 -0.017090 0.174644 57 0.055576 0.114975 0.543609 58 -0.047890 -0.024728 0.139530 59 -0.002526 0.019050 0.203051 60 -0.002134 0.041876 0.028044 61 -0.013179 0.033983 0.138694 62 -0.003436 -0.070591 -0.039865 63 0.077827 0.005955 0.062800 64 0.023572 0.003245 0.034315 65 -0.055991 0.001164 0.067367 66 -0.012560 0.003457 0.041478 67 -0.001597 -0.040025 -0.098567 68 -0.001175 0.058569 -0.143999 69 -0.062306 -0.060630 -0.106108 70 -0.025128 0.051509 -0.040440 71 0.067508 -0.059263 -0.112743 72 0.028962 0.060305 -0.042368 73 0.001556 0.004369 -0.053093 74 -0.000995 0.014799 -0.022380 75 -0.005314 0.003433 -0.033871 76 -0.000995 0.013330 0.003565 77 0.008213 0.003050 -0.037793 78 0.006730 0.010915 -0.006483 79 0.000300 0.006967 0.024524 80 0.000433 -0.012140 0.011264 81 0.008625 0.013950 -0.010719 82 0.005181 -0.012188 0.012061 83 -0.006190 0.014286 -0.005669 84 -0.004071 -0.014892 0.019974 85 -0.005257 0.035920 0.100083 86 -0.004638 0.038267 0.080288 87 -0.001946 0.034767 0.092236 88 -0.003930 0.042108 0.080396 89 0.005082 0.034350 0.107612 90 0.005590 0.037542 0.085438 91 -0.008946 -0.025647 -0.102225 92 -0.001232 -0.013079 -0.107854 93 0.000381 -0.026787 -0.097641 94 0.001263 -0.009705 -0.103907 95 0.007641 -0.028545 -0.110305 96 -0.000552 -0.007767 -0.104813 97 0.000231 0.023592 0.155873 98 0.001071 0.019741 0.159567 99 0.001391 0.022720 0.152479 100 0.001554 0.021021 0.158271 101 -0.001069 0.021543 0.152142 102 -0.000979 0.020426 0.158841 103 0.002104 -0.015361 0.012831 104 0.002118 -0.020697 0.015101 105 -0.003097 -0.014953 0.014709 106 -0.001394 -0.018984 0.013576 107 0.001364 -0.013934 0.015826 108 0.000463 -0.018170 0.017152 109 0.001612 -0.170377 -0.168479 110 0.000949 -0.169338 -0.172038 111 -0.001628 -0.169422 -0.168796 112 -0.000999 -0.168721 -0.171543 113 -0.001052 -0.168288 -0.168564 114 -0.000880 -0.170596 -0.170996 115 -0.001876 0.068043 -0.202079 116 -0.001825 0.071319 -0.203399 117 0.001100 0.067651 -0.200833 118 -0.000048 0.069573 -0.204394 119 0.000472 0.065826 -0.204787 120 0.000007 0.070943 -0.203247 121 -0.000601 0.067659 -0.341796 122 -0.000456 0.066257 -0.338711 123 0.000019 0.068544 -0.336782 124 0.000267 0.067285 -0.335591 125 0.000445 0.067042 -0.349714 126 0.000394 0.064933 -0.350055 127 -0.000084 -0.029933 -0.205639 128 -0.000027 -0.030625 -0.207871 129 0.000040 -0.030813 -0.210616 130 -0.000043 -0.031103 -0.210054 131 0.000058 -0.028810 -0.197336 132 0.000001 -0.029007 -0.196261 133 0.004205 0.010260 -0.022153 ---------------------------------------- Tot 0.042353 -0.157672 -1.203956 ---------------------------------------- Max 0.762800 Res 0.098562 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.128276 constrained Stress-tensor-Voigt (kbar): -19.37 -18.76 -8.95 0.01 -0.46 -0.01 (Free)E + p*V (eV/cell) -117929.3867 Target enthalpy (eV/cell) -117981.3138 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.760 1.816 -0.021 1.737 1.744 1.736 -0.096 -0.084 -0.101 0.007 0.004 0.004 0.006 0.008 2 6.749 1.847 -0.027 1.662 1.904 1.623 -0.078 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 3 6.741 1.846 -0.026 1.644 1.898 1.641 -0.074 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 4 6.751 1.863 -0.033 1.634 1.869 1.671 -0.077 -0.133 -0.074 0.006 0.007 0.006 0.007 0.006 5 6.742 1.846 -0.026 1.644 1.899 1.640 -0.074 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 6 6.753 1.862 -0.033 1.634 1.871 1.671 -0.077 -0.133 -0.074 0.006 0.007 0.006 0.007 0.006 7 6.759 1.846 -0.028 1.626 1.925 1.656 -0.076 -0.143 -0.075 0.007 0.006 0.004 0.006 0.006 8 6.739 1.847 -0.025 1.635 1.888 1.651 -0.076 -0.134 -0.076 0.007 0.006 0.004 0.006 0.007 9 6.760 1.816 -0.021 1.737 1.744 1.736 -0.096 -0.084 -0.101 0.007 0.004 0.004 0.006 0.008 10 6.748 1.847 -0.027 1.662 1.903 1.623 -0.078 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.747 1.864 -0.033 1.661 1.875 1.631 -0.071 -0.133 -0.078 0.006 0.006 0.005 0.007 0.007 12 6.769 1.817 -0.023 1.745 1.744 1.741 -0.107 -0.085 -0.095 0.008 0.007 0.004 0.004 0.006 25 6.794 1.859 -0.040 1.760 1.740 1.746 -0.101 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 26 6.794 1.859 -0.040 1.746 1.754 1.749 -0.099 -0.107 -0.100 0.006 0.007 0.005 0.008 0.007 27 6.794 1.859 -0.040 1.760 1.739 1.746 -0.101 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.794 1.859 -0.040 1.746 1.753 1.749 -0.099 -0.107 -0.100 0.006 0.007 0.005 0.008 0.007 29 6.831 1.859 -0.046 1.784 1.746 1.771 -0.111 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.796 1.858 -0.040 1.757 1.739 1.755 -0.099 -0.105 -0.102 0.006 0.007 0.006 0.008 0.006 31 6.788 1.859 -0.039 1.746 1.751 1.740 -0.099 -0.107 -0.096 0.006 0.007 0.005 0.007 0.006 32 6.821 1.860 -0.045 1.774 1.739 1.774 -0.107 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.788 1.859 -0.039 1.746 1.750 1.740 -0.099 -0.107 -0.096 0.006 0.007 0.005 0.007 0.006 34 6.820 1.860 -0.045 1.774 1.738 1.773 -0.107 -0.100 -0.107 0.007 0.008 0.006 0.008 0.007 35 6.800 1.860 -0.042 1.748 1.752 1.754 -0.099 -0.108 -0.100 0.007 0.008 0.005 0.008 0.006 36 6.792 1.861 -0.041 1.737 1.756 1.747 -0.097 -0.107 -0.097 0.006 0.008 0.006 0.007 0.006 49 6.808 1.855 -0.040 1.757 1.753 1.758 -0.101 -0.105 -0.101 0.007 0.007 0.006 0.007 0.006 50 6.819 1.855 -0.042 1.768 1.752 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.828 1.854 -0.042 1.771 1.759 1.768 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.817 1.855 -0.041 1.767 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.828 1.854 -0.042 1.771 1.759 1.768 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.817 1.855 -0.041 1.767 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.811 1.856 -0.041 1.756 1.756 1.760 -0.101 -0.108 -0.101 0.007 0.008 0.006 0.008 0.007 56 6.825 1.856 -0.043 1.767 1.761 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.811 1.856 -0.041 1.757 1.755 1.760 -0.101 -0.107 -0.101 0.007 0.008 0.006 0.008 0.007 58 6.824 1.856 -0.043 1.767 1.760 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.824 1.856 -0.043 1.766 1.761 1.765 -0.105 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 60 6.831 1.855 -0.043 1.768 1.763 1.771 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.765 1.749 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.156 0.361 0.221 1.969 1.980 1.970 1.981 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.229 0.213 14 11.136 0.308 0.259 1.955 1.973 1.963 1.972 1.951 0.010 0.009 0.011 0.010 0.011 0.232 0.238 0.235 15 11.156 0.360 0.221 1.969 1.980 1.970 1.981 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.229 0.213 16 11.137 0.309 0.259 1.955 1.973 1.963 1.972 1.951 0.010 0.009 0.011 0.010 0.011 0.232 0.238 0.235 17 11.147 0.303 0.293 1.979 1.967 1.969 1.982 1.968 0.006 0.007 0.009 0.006 0.004 0.223 0.231 0.200 18 11.145 0.336 0.234 1.956 1.981 1.969 1.977 1.969 0.008 0.006 0.010 0.008 0.009 0.204 0.233 0.243 19 11.146 0.329 0.246 1.949 1.975 1.965 1.976 1.960 0.010 0.009 0.011 0.008 0.011 0.234 0.234 0.229 20 11.151 0.297 0.298 1.971 1.977 1.968 1.971 1.976 0.004 0.007 0.009 0.007 0.006 0.208 0.232 0.219 21 11.146 0.329 0.246 1.949 1.975 1.965 1.976 1.960 0.010 0.009 0.011 0.008 0.011 0.234 0.235 0.229 22 11.153 0.297 0.299 1.971 1.977 1.968 1.971 1.976 0.004 0.007 0.009 0.007 0.006 0.209 0.232 0.220 23 11.130 0.318 0.249 1.955 1.974 1.960 1.973 1.955 0.011 0.009 0.011 0.009 0.011 0.230 0.234 0.231 24 11.162 0.332 0.249 1.964 1.975 1.969 1.978 1.949 0.009 0.008 0.010 0.007 0.009 0.233 0.234 0.235 37 11.208 0.398 0.206 1.977 1.979 1.975 1.978 1.972 0.006 0.005 0.008 0.006 0.006 0.232 0.225 0.235 38 11.179 0.366 0.219 1.973 1.978 1.972 1.980 1.974 0.006 0.006 0.008 0.005 0.007 0.233 0.224 0.229 39 11.170 0.338 0.234 1.976 1.979 1.973 1.979 1.974 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 40 11.193 0.380 0.214 1.974 1.979 1.972 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.231 41 11.170 0.337 0.235 1.976 1.979 1.973 1.979 1.974 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 42 11.192 0.379 0.214 1.973 1.979 1.972 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.231 43 11.200 0.389 0.209 1.974 1.978 1.974 1.979 1.976 0.006 0.005 0.008 0.006 0.006 0.230 0.223 0.236 44 11.185 0.347 0.234 1.975 1.978 1.973 1.978 1.974 0.006 0.006 0.007 0.005 0.006 0.233 0.230 0.233 45 11.186 0.351 0.231 1.975 1.979 1.973 1.978 1.975 0.005 0.005 0.007 0.006 0.006 0.228 0.229 0.238 46 11.168 0.336 0.235 1.975 1.978 1.973 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.231 0.227 0.230 47 11.199 0.387 0.210 1.974 1.978 1.974 1.979 1.976 0.006 0.005 0.008 0.006 0.006 0.230 0.224 0.236 48 11.185 0.347 0.234 1.975 1.978 1.973 1.978 1.974 0.006 0.006 0.007 0.005 0.006 0.233 0.230 0.233 61 11.167 0.329 0.237 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.227 0.232 62 11.175 0.327 0.241 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.233 0.233 63 11.169 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 64 11.160 0.318 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.230 0.226 0.232 65 11.170 0.329 0.238 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 66 11.161 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.227 0.232 67 11.167 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.227 0.229 68 11.177 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.231 0.231 69 11.180 0.347 0.228 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.231 0.230 70 11.172 0.341 0.231 1.976 1.979 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.230 71 11.179 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.231 0.230 72 11.171 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.230 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.229 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.044 0.507 0.035 0.205 0.232 0.210 0.113 0.073 0.112 0.138 0.103 0.072 0.105 0.140 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 450 MB siesta: ============================== Begin CG move = 75 ============================== outcoor: Atomic coordinates (fractional): 0.46590587 0.42724574 0.38036064 1 1 O 0.48343575 0.91163743 0.37666573 1 2 O 0.98770796 0.16953924 0.37620290 1 3 O 0.98312012 0.67305025 0.37954366 1 4 O 0.64772505 0.16949341 0.37619551 1 5 O 0.65240144 0.67330884 0.37918141 1 6 O 0.81775541 0.42161687 0.37951363 1 7 O 0.81781138 0.92278735 0.37419892 1 8 O 0.16952032 0.42709626 0.38041411 1 9 O 0.15193174 0.91172102 0.37691627 1 10 O 0.31758205 0.15893590 0.37969955 1 11 O 0.31780027 0.64802961 0.38030475 1 12 O 0.65135239 0.33807957 0.36962417 2 13 Zn 0.65260994 0.83702976 0.36589282 2 14 Zn 0.98421725 0.33809359 0.36962840 2 15 Zn 0.98309122 0.83669304 0.36601389 2 16 Zn 0.31768932 0.30800922 0.36173777 2 17 Zn 0.31756999 0.82841728 0.36805229 2 18 Zn 0.48448023 0.07852019 0.36759209 2 19 Zn 0.50642466 0.59740879 0.36075752 2 20 Zn 0.15090432 0.07831109 0.36754301 2 21 Zn 0.12891379 0.59743007 0.36090952 2 22 Zn 0.81779469 0.09036596 0.36590160 2 23 Zn 0.81766753 0.58827652 0.36965990 2 24 Zn 0.64736874 0.33613906 0.32574992 1 25 O 0.65264350 0.83032144 0.32242129 1 26 O 0.98821590 0.33623923 0.32580104 1 27 O 0.98273467 0.83056443 0.32265789 1 28 O 0.31746609 0.32969472 0.32162322 1 29 O 0.31763705 0.82930471 0.32473268 1 30 O 0.48406837 0.08224552 0.32306363 1 31 O 0.48409731 0.58413614 0.32056319 1 32 O 0.15142822 0.08205409 0.32311879 1 33 O 0.15065170 0.58438804 0.32067556 1 34 O 0.81770225 0.08952787 0.32237974 1 35 O 0.81739340 0.58088310 0.32440582 1 36 O 0.81774464 0.41290548 0.31114441 2 37 Zn 0.81773737 0.92110836 0.30967544 2 38 Zn 0.14990210 0.41335491 0.30890884 2 39 Zn 0.15108233 0.91353687 0.30980971 2 40 Zn 0.48542991 0.41317864 0.30891734 2 41 Zn 0.48423629 0.91367136 0.30978679 2 42 Zn 0.64857757 0.17105010 0.30935910 2 43 Zn 0.65918791 0.66461478 0.30767707 2 44 Zn 0.31768577 0.16059548 0.30768034 2 45 Zn 0.31739530 0.67069034 0.30741573 2 46 Zn 0.98681982 0.17113186 0.30944856 2 47 Zn 0.97569477 0.66496378 0.30790057 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31778597 0.50083373 0.39195056 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 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 -7.1072 D Electric field for dipole correction = 0.000000 0.000000 0.001964 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.2373 -117981.2263 -117981.3022 0.0134 -5.0720 Dipole moment in unit cell = 0.0000 0.0000 -11.8061 D Electric field for dipole correction = 0.000000 0.000000 0.003263 Ry/Bohr/e siesta: 2 -117982.2870 -117981.0722 -117981.1514 0.5344 -4.3100 Dipole moment in unit cell = 0.0000 0.0000 -7.4225 D Electric field for dipole correction = 0.000000 0.000000 0.002052 Ry/Bohr/e siesta: 3 -117981.2414 -117981.2227 -117981.2771 0.0122 -5.0434 Dipole moment in unit cell = 0.0000 0.0000 -7.3169 D Electric field for dipole correction = 0.000000 0.000000 0.002022 Ry/Bohr/e siesta: 4 -117981.2379 -117981.2241 -117981.2964 0.0124 -5.0545 Dipole moment in unit cell = 0.0000 0.0000 -7.3172 D Electric field for dipole correction = 0.000000 0.000000 0.002022 Ry/Bohr/e siesta: 5 -117981.2379 -117981.2242 -117981.2982 0.0123 -5.0549 Dipole moment in unit cell = 0.0000 0.0000 -7.2417 D Electric field for dipole correction = 0.000000 0.000000 0.002002 Ry/Bohr/e siesta: 6 -117981.2363 -117981.2259 -117981.2999 0.0113 -5.0659 Dipole moment in unit cell = 0.0000 0.0000 -7.2387 D Electric field for dipole correction = 0.000000 0.000000 0.002001 Ry/Bohr/e siesta: 7 -117981.2361 -117981.2272 -117981.3026 0.0098 -5.0684 Dipole moment in unit cell = 0.0000 0.0000 -7.2114 D Electric field for dipole correction = 0.000000 0.000000 0.001993 Ry/Bohr/e siesta: 8 -117981.2354 -117981.2313 -117981.3068 0.0073 -5.0754 Dipole moment in unit cell = 0.0000 0.0000 -7.2478 D Electric field for dipole correction = 0.000000 0.000000 0.002003 Ry/Bohr/e siesta: 9 -117981.2356 -117981.2333 -117981.3099 0.0024 -5.0737 Dipole moment in unit cell = 0.0000 0.0000 -7.2429 D Electric field for dipole correction = 0.000000 0.000000 0.002002 Ry/Bohr/e siesta: 10 -117981.2354 -117981.2335 -117981.3094 0.0022 -5.0736 Dipole moment in unit cell = 0.0000 0.0000 -7.2742 D Electric field for dipole correction = 0.000000 0.000000 0.002011 Ry/Bohr/e siesta: 11 -117981.2355 -117981.2344 -117981.3106 0.0012 -5.0678 Dipole moment in unit cell = 0.0000 0.0000 -7.2740 D Electric field for dipole correction = 0.000000 0.000000 0.002011 Ry/Bohr/e siesta: 12 -117981.2355 -117981.2344 -117981.3100 0.0011 -5.0679 Dipole moment in unit cell = 0.0000 0.0000 -7.2711 D Electric field for dipole correction = 0.000000 0.000000 0.002010 Ry/Bohr/e siesta: 13 -117981.2357 -117981.2347 -117981.3103 0.0020 -5.0675 Dipole moment in unit cell = 0.0000 0.0000 -7.2535 D Electric field for dipole correction = 0.000000 0.000000 0.002005 Ry/Bohr/e siesta: 14 -117981.2356 -117981.2353 -117981.3107 0.0007 -5.0686 Dipole moment in unit cell = 0.0000 0.0000 -7.2522 D Electric field for dipole correction = 0.000000 0.000000 0.002005 Ry/Bohr/e siesta: 15 -117981.2357 -117981.2353 -117981.3110 0.0005 -5.0687 Dipole moment in unit cell = 0.0000 0.0000 -7.2518 D Electric field for dipole correction = 0.000000 0.000000 0.002004 Ry/Bohr/e siesta: 16 -117981.2357 -117981.2353 -117981.3111 0.0003 -5.0685 Dipole moment in unit cell = 0.0000 0.0000 -7.2510 D Electric field for dipole correction = 0.000000 0.000000 0.002004 Ry/Bohr/e siesta: E_KS(eV) = -117981.2354 siesta: Atomic forces (eV/Ang): 1 -0.121212 0.052587 0.033999 2 0.006115 -0.006451 -0.003307 3 0.028520 -0.000673 0.008771 4 0.007143 0.040093 0.029413 5 -0.014982 0.008728 0.013793 6 -0.031961 0.040329 0.048400 7 -0.001782 -0.038883 0.023587 8 0.000222 0.024331 -0.004157 9 0.145397 0.068998 0.037683 10 0.005058 -0.025354 -0.003689 11 0.010863 -0.018399 0.018489 12 -0.002284 -0.020241 0.009174 13 0.009614 0.001945 0.035530 14 0.005545 -0.026379 -0.033094 15 -0.024523 0.006703 0.042419 16 -0.030704 0.002125 -0.009345 17 -0.001171 0.042215 -0.053631 18 0.001368 0.032019 -0.015235 19 0.016886 0.045411 -0.033143 20 -0.037450 -0.030760 -0.059089 21 -0.027032 0.075585 -0.005573 22 0.002800 -0.026456 -0.062371 23 -0.014621 -0.036933 -0.068056 24 0.034775 -0.044728 -0.034592 25 0.025283 0.018532 -0.003326 26 -0.040087 -0.035625 0.050507 27 -0.041020 0.020124 -0.013528 28 0.046203 -0.042134 0.018867 29 0.023055 0.024616 -0.008393 30 0.002958 -0.002703 -0.004847 31 0.033265 0.012822 0.023807 32 0.053186 -0.006663 0.004946 33 -0.038211 0.018051 0.017603 34 -0.008937 -0.021945 0.020651 35 -0.007933 -0.103850 -0.048388 36 0.000142 -0.011239 0.050854 37 -0.001803 -0.016513 -0.072652 38 0.000495 -0.012219 -0.005752 39 -0.003035 0.026052 -0.022536 40 0.019071 0.003390 -0.018785 41 0.000397 0.019646 -0.019694 42 -0.015521 -0.008907 0.000755 43 0.066598 -0.028828 0.020842 44 0.024913 -0.027799 0.025916 45 -0.003188 -0.005080 0.035237 46 0.016885 -0.032695 -0.017473 47 -0.048470 -0.042507 0.007017 48 0.001186 -0.020362 -0.015663 49 -0.000748 -0.022633 0.781908 50 0.002050 0.003788 0.255965 51 0.008822 -0.011906 0.138327 52 0.074108 -0.041090 0.388053 53 -0.007222 -0.017183 0.133501 54 -0.075496 -0.046711 0.370678 55 -0.063160 0.118804 0.600002 56 0.040945 -0.014659 0.171540 57 0.058903 0.114539 0.540957 58 -0.048682 -0.021015 0.144899 59 -0.002151 0.027181 0.162233 60 -0.001480 0.045366 0.026242 61 -0.012930 0.032987 0.139964 62 -0.001303 -0.074044 -0.030731 63 0.084039 0.001325 0.060887 64 0.024057 0.005180 0.039318 65 -0.062590 -0.003595 0.066293 66 -0.016058 0.006397 0.048447 67 -0.002111 -0.031172 -0.104692 68 -0.001460 0.055724 -0.145321 69 -0.068934 -0.054847 -0.100495 70 -0.026471 0.047427 -0.036911 71 0.074576 -0.053673 -0.107000 72 0.030703 0.058433 -0.039468 73 0.001511 0.004866 -0.053837 74 -0.001398 0.015306 -0.026242 75 -0.006426 0.004098 -0.032625 76 -0.001318 0.012969 0.001884 77 0.009314 0.003762 -0.036542 78 0.007236 0.010499 -0.008729 79 0.000354 0.005455 0.024714 80 0.000572 -0.011288 0.009757 81 0.009710 0.012999 -0.012851 82 0.005448 -0.010999 0.009971 83 -0.007327 0.013364 -0.007655 84 -0.004470 -0.014112 0.018535 85 -0.005903 0.036794 0.100294 86 -0.005102 0.037794 0.082150 87 -0.001973 0.035259 0.090762 88 -0.004121 0.041767 0.081526 89 0.005760 0.035179 0.107783 90 0.006249 0.036972 0.086700 91 -0.009692 -0.025024 -0.101525 92 -0.001534 -0.014199 -0.107485 93 0.000438 -0.026075 -0.095836 94 0.001453 -0.010230 -0.103198 95 0.008318 -0.028094 -0.109726 96 -0.000440 -0.008809 -0.104521 97 0.000239 0.023482 0.156148 98 0.001107 0.019789 0.159234 99 0.001545 0.022518 0.152419 100 0.001683 0.021112 0.157704 101 -0.001216 0.021334 0.152077 102 -0.001140 0.020544 0.158345 103 0.002098 -0.015487 0.012340 104 0.002080 -0.020524 0.014881 105 -0.003228 -0.015035 0.014483 106 -0.001444 -0.018719 0.013565 107 0.001503 -0.014021 0.015543 108 0.000561 -0.017932 0.017092 109 0.001732 -0.170453 -0.168608 110 0.001017 -0.169314 -0.171850 111 -0.001754 -0.169515 -0.168929 112 -0.001087 -0.168712 -0.171315 113 -0.001036 -0.168404 -0.168556 114 -0.000856 -0.170639 -0.170671 115 -0.001955 0.068219 -0.201958 116 -0.001904 0.071198 -0.203284 117 0.001198 0.067830 -0.200723 118 0.000046 0.069457 -0.204315 119 0.000455 0.066042 -0.204830 120 -0.000009 0.070830 -0.203210 121 -0.000631 0.067605 -0.341920 122 -0.000485 0.066282 -0.338899 123 0.000020 0.068479 -0.336931 124 0.000253 0.067283 -0.335808 125 0.000483 0.066957 -0.349835 126 0.000428 0.064959 -0.350231 127 -0.000088 -0.029912 -0.205436 128 -0.000031 -0.030588 -0.207672 129 0.000039 -0.030798 -0.210416 130 -0.000044 -0.031076 -0.209854 131 0.000062 -0.028791 -0.197133 132 0.000004 -0.028972 -0.196063 133 -0.009059 -0.117644 -0.061448 ---------------------------------------- Tot 0.076668 -0.299768 -1.296219 ---------------------------------------- Max 0.781908 Res 0.100182 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.145397 constrained Stress-tensor-Voigt (kbar): -19.36 -18.79 -8.91 0.01 -0.42 -0.01 (Free)E + p*V (eV/cell) -117929.4102 Target enthalpy (eV/cell) -117981.3111 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.758 1.815 -0.020 1.736 1.745 1.733 -0.096 -0.084 -0.100 0.007 0.004 0.004 0.006 0.008 2 6.749 1.847 -0.027 1.662 1.904 1.623 -0.078 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 3 6.741 1.846 -0.026 1.644 1.898 1.641 -0.075 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 4 6.753 1.863 -0.033 1.634 1.870 1.671 -0.077 -0.133 -0.074 0.006 0.007 0.006 0.007 0.006 5 6.742 1.846 -0.026 1.644 1.899 1.640 -0.075 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 6 6.755 1.861 -0.033 1.635 1.874 1.672 -0.077 -0.133 -0.074 0.006 0.007 0.005 0.007 0.006 7 6.759 1.846 -0.028 1.625 1.926 1.656 -0.075 -0.144 -0.076 0.007 0.006 0.004 0.006 0.006 8 6.738 1.847 -0.025 1.635 1.888 1.651 -0.076 -0.134 -0.076 0.007 0.006 0.004 0.006 0.007 9 6.757 1.815 -0.020 1.735 1.745 1.733 -0.096 -0.084 -0.100 0.007 0.004 0.004 0.006 0.008 10 6.748 1.847 -0.027 1.661 1.903 1.624 -0.077 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.747 1.865 -0.033 1.661 1.874 1.632 -0.071 -0.133 -0.078 0.006 0.006 0.005 0.007 0.007 12 6.769 1.818 -0.023 1.745 1.745 1.742 -0.107 -0.085 -0.095 0.009 0.007 0.004 0.004 0.006 25 6.794 1.859 -0.040 1.760 1.740 1.746 -0.101 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 26 6.795 1.859 -0.040 1.746 1.755 1.748 -0.099 -0.108 -0.100 0.006 0.007 0.005 0.008 0.007 27 6.794 1.859 -0.040 1.760 1.740 1.747 -0.101 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.795 1.859 -0.040 1.746 1.755 1.749 -0.100 -0.107 -0.100 0.006 0.008 0.005 0.008 0.007 29 6.831 1.859 -0.046 1.784 1.746 1.771 -0.111 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.796 1.858 -0.040 1.757 1.739 1.755 -0.099 -0.105 -0.102 0.006 0.007 0.006 0.008 0.006 31 6.788 1.859 -0.039 1.746 1.752 1.740 -0.098 -0.107 -0.096 0.006 0.007 0.006 0.007 0.006 32 6.821 1.860 -0.045 1.773 1.739 1.774 -0.107 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.788 1.859 -0.039 1.746 1.751 1.741 -0.099 -0.107 -0.097 0.006 0.007 0.005 0.007 0.006 34 6.820 1.860 -0.045 1.773 1.738 1.773 -0.107 -0.100 -0.107 0.007 0.008 0.006 0.008 0.007 35 6.798 1.860 -0.041 1.749 1.751 1.753 -0.099 -0.108 -0.100 0.007 0.008 0.005 0.008 0.006 36 6.789 1.861 -0.040 1.734 1.757 1.745 -0.096 -0.107 -0.096 0.006 0.008 0.006 0.007 0.006 49 6.807 1.855 -0.040 1.756 1.753 1.757 -0.101 -0.105 -0.101 0.007 0.007 0.006 0.007 0.006 50 6.819 1.855 -0.041 1.768 1.752 1.763 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.828 1.854 -0.042 1.771 1.759 1.768 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.817 1.855 -0.041 1.767 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.828 1.854 -0.042 1.771 1.759 1.768 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.817 1.855 -0.041 1.767 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.811 1.856 -0.041 1.757 1.756 1.760 -0.101 -0.107 -0.101 0.007 0.008 0.006 0.008 0.007 56 6.825 1.856 -0.043 1.767 1.761 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.811 1.856 -0.041 1.757 1.755 1.760 -0.101 -0.107 -0.101 0.007 0.008 0.006 0.008 0.007 58 6.824 1.856 -0.043 1.766 1.760 1.766 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.825 1.856 -0.043 1.767 1.761 1.766 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.831 1.855 -0.043 1.768 1.763 1.771 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.765 1.748 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.765 1.749 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.157 0.361 0.221 1.969 1.980 1.970 1.981 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.230 0.213 14 11.136 0.308 0.259 1.956 1.973 1.963 1.972 1.951 0.010 0.009 0.011 0.010 0.011 0.231 0.238 0.235 15 11.156 0.360 0.221 1.969 1.980 1.970 1.981 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.230 0.213 16 11.137 0.308 0.259 1.956 1.972 1.963 1.972 1.951 0.010 0.009 0.011 0.010 0.011 0.232 0.238 0.235 17 11.147 0.303 0.292 1.979 1.967 1.969 1.982 1.968 0.006 0.008 0.009 0.006 0.004 0.223 0.231 0.199 18 11.144 0.336 0.235 1.956 1.981 1.969 1.977 1.969 0.008 0.006 0.010 0.008 0.009 0.205 0.233 0.243 19 11.147 0.330 0.246 1.949 1.975 1.965 1.976 1.960 0.010 0.009 0.011 0.008 0.011 0.234 0.234 0.229 20 11.151 0.296 0.299 1.971 1.977 1.968 1.971 1.976 0.004 0.007 0.009 0.007 0.006 0.208 0.232 0.219 21 11.146 0.329 0.247 1.949 1.974 1.965 1.976 1.960 0.010 0.009 0.011 0.008 0.010 0.234 0.235 0.229 22 11.152 0.297 0.299 1.971 1.977 1.968 1.971 1.976 0.004 0.007 0.009 0.007 0.006 0.209 0.232 0.219 23 11.130 0.318 0.249 1.955 1.974 1.960 1.973 1.954 0.011 0.009 0.011 0.009 0.011 0.230 0.234 0.231 24 11.161 0.334 0.248 1.964 1.976 1.969 1.978 1.948 0.010 0.008 0.010 0.007 0.009 0.232 0.234 0.235 37 11.210 0.401 0.204 1.977 1.979 1.975 1.978 1.972 0.006 0.005 0.008 0.006 0.006 0.233 0.225 0.235 38 11.179 0.366 0.219 1.973 1.978 1.972 1.980 1.974 0.006 0.006 0.008 0.005 0.007 0.233 0.224 0.229 39 11.170 0.338 0.234 1.976 1.979 1.974 1.979 1.974 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 40 11.192 0.377 0.215 1.973 1.979 1.972 1.978 1.974 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.231 41 11.170 0.338 0.234 1.976 1.979 1.974 1.979 1.974 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 42 11.192 0.377 0.215 1.973 1.979 1.972 1.978 1.974 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.231 43 11.200 0.389 0.209 1.974 1.978 1.974 1.978 1.976 0.006 0.005 0.008 0.006 0.006 0.230 0.223 0.236 44 11.185 0.348 0.234 1.975 1.978 1.973 1.978 1.974 0.006 0.006 0.007 0.005 0.006 0.233 0.230 0.233 45 11.185 0.349 0.233 1.975 1.979 1.973 1.977 1.975 0.005 0.005 0.007 0.006 0.006 0.228 0.230 0.238 46 11.168 0.334 0.236 1.975 1.978 1.973 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.227 0.230 47 11.199 0.387 0.210 1.974 1.978 1.974 1.979 1.976 0.006 0.005 0.008 0.006 0.006 0.230 0.223 0.236 48 11.185 0.347 0.234 1.975 1.978 1.973 1.978 1.974 0.006 0.006 0.007 0.005 0.006 0.233 0.230 0.233 61 11.167 0.329 0.237 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.227 0.232 62 11.175 0.328 0.240 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.233 0.233 63 11.169 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.232 64 11.160 0.318 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.230 0.226 0.232 65 11.170 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.232 66 11.160 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.230 0.226 0.232 67 11.167 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.227 0.229 68 11.178 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.231 0.231 69 11.180 0.348 0.228 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.231 0.230 70 11.171 0.341 0.231 1.976 1.979 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.230 71 11.179 0.347 0.228 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.231 0.230 72 11.171 0.341 0.231 1.976 1.979 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.230 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.048 0.511 0.035 0.205 0.232 0.210 0.113 0.073 0.113 0.139 0.103 0.071 0.105 0.140 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 452 MB siesta: ============================== Begin CG move = 76 ============================== outcoor: Atomic coordinates (fractional): 0.46569297 0.42720892 0.38039518 1 1 O 0.48347726 0.91164789 0.37668246 1 2 O 0.98761179 0.16951544 0.37624695 1 3 O 0.98295672 0.67288911 0.37952673 1 4 O 0.64779820 0.16949645 0.37624705 1 5 O 0.65250627 0.67314023 0.37920449 1 6 O 0.81773737 0.42165131 0.37936073 1 7 O 0.81771932 0.92279786 0.37424666 1 8 O 0.16981691 0.42708008 0.38045002 1 9 O 0.15201912 0.91173417 0.37689939 1 10 O 0.31767432 0.15919486 0.37963491 1 11 O 0.31779626 0.64779783 0.38033767 1 12 O 0.65132988 0.33802687 0.36965715 2 13 Zn 0.65261794 0.83685642 0.36591454 2 14 Zn 0.98417720 0.33803814 0.36966229 2 15 Zn 0.98299235 0.83662848 0.36610890 2 16 Zn 0.31769088 0.30833863 0.36165761 2 17 Zn 0.31763028 0.82844535 0.36803314 2 18 Zn 0.48458010 0.07860928 0.36761420 2 19 Zn 0.50630725 0.59733588 0.36077236 2 20 Zn 0.15082985 0.07848749 0.36759002 2 21 Zn 0.12900406 0.59737703 0.36091581 2 22 Zn 0.81772831 0.09017161 0.36585309 2 23 Zn 0.81771236 0.58818236 0.36927850 2 24 Zn 0.64762669 0.33610843 0.32574495 1 25 O 0.65261141 0.83008441 0.32248244 1 26 O 0.98791500 0.33619461 0.32579130 1 27 O 0.98282902 0.83021752 0.32273078 1 28 O 0.31759695 0.32977313 0.32153669 1 29 O 0.31766766 0.82921445 0.32471234 1 30 O 0.48430235 0.08228128 0.32314053 1 31 O 0.48432423 0.58402237 0.32059487 1 32 O 0.15120023 0.08215458 0.32320464 1 33 O 0.15072219 0.58413286 0.32071592 1 34 O 0.81768272 0.08914304 0.32233419 1 35 O 0.81748549 0.58065676 0.32434608 1 36 O 0.81774654 0.41273596 0.31103975 2 37 Zn 0.81778632 0.92087570 0.30966843 2 38 Zn 0.14970983 0.41327411 0.30888798 2 39 Zn 0.15101407 0.91356103 0.30982722 2 40 Zn 0.48565727 0.41316293 0.30889392 2 41 Zn 0.48429599 0.91365838 0.30980055 2 42 Zn 0.64881651 0.17097855 0.30936680 2 43 Zn 0.65928941 0.66444012 0.30767048 2 44 Zn 0.31768999 0.16044666 0.30777918 2 45 Zn 0.31748272 0.67053808 0.30740670 2 46 Zn 0.98663268 0.17101072 0.30945473 2 47 Zn 0.97592378 0.66469722 0.30786815 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31778523 0.50047408 0.39198795 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 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 -7.3590 D Electric field for dipole correction = 0.000000 0.000000 0.002034 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.2408 -117981.2452 -117981.3209 0.0238 -5.0666 Dipole moment in unit cell = 0.0000 0.0000 -4.7534 D Electric field for dipole correction = 0.000000 0.000000 0.001314 Ry/Bohr/e siesta: 2 -117982.6523 -117981.2284 -117981.3023 0.1374 -4.9848 Dipole moment in unit cell = 0.0000 0.0000 -7.3041 D Electric field for dipole correction = 0.000000 0.000000 0.002019 Ry/Bohr/e siesta: 3 -117981.2389 -117981.2454 -117981.2815 0.0230 -5.0706 Dipole moment in unit cell = 0.0000 0.0000 -7.2644 D Electric field for dipole correction = 0.000000 0.000000 0.002008 Ry/Bohr/e siesta: 4 -117981.2380 -117981.2455 -117981.3207 0.0222 -5.0729 Dipole moment in unit cell = 0.0000 0.0000 -7.3172 D Electric field for dipole correction = 0.000000 0.000000 0.002022 Ry/Bohr/e siesta: 5 -117981.2387 -117981.2438 -117981.3201 0.0192 -5.0657 Dipole moment in unit cell = 0.0000 0.0000 -7.3038 D Electric field for dipole correction = 0.000000 0.000000 0.002019 Ry/Bohr/e siesta: 6 -117981.2384 -117981.2424 -117981.3175 0.0149 -5.0631 Dipole moment in unit cell = 0.0000 0.0000 -7.2859 D Electric field for dipole correction = 0.000000 0.000000 0.002014 Ry/Bohr/e siesta: 7 -117981.2387 -117981.2387 -117981.3143 0.0049 -5.0615 Dipole moment in unit cell = 0.0000 0.0000 -7.2788 D Electric field for dipole correction = 0.000000 0.000000 0.002012 Ry/Bohr/e siesta: 8 -117981.2388 -117981.2379 -117981.3132 0.0027 -5.0629 Dipole moment in unit cell = 0.0000 0.0000 -7.2551 D Electric field for dipole correction = 0.000000 0.000000 0.002005 Ry/Bohr/e siesta: 9 -117981.2383 -117981.2376 -117981.3129 0.0016 -5.0665 Dipole moment in unit cell = 0.0000 0.0000 -7.2560 D Electric field for dipole correction = 0.000000 0.000000 0.002006 Ry/Bohr/e siesta: 10 -117981.2382 -117981.2375 -117981.3133 0.0031 -5.0677 Dipole moment in unit cell = 0.0000 0.0000 -7.2477 D Electric field for dipole correction = 0.000000 0.000000 0.002003 Ry/Bohr/e siesta: 11 -117981.2381 -117981.2374 -117981.3132 0.0018 -5.0691 Dipole moment in unit cell = 0.0000 0.0000 -7.2524 D Electric field for dipole correction = 0.000000 0.000000 0.002005 Ry/Bohr/e siesta: 12 -117981.2380 -117981.2374 -117981.3133 0.0015 -5.0690 Dipole moment in unit cell = 0.0000 0.0000 -7.2575 D Electric field for dipole correction = 0.000000 0.000000 0.002006 Ry/Bohr/e siesta: 13 -117981.2380 -117981.2374 -117981.3133 0.0010 -5.0692 Dipole moment in unit cell = 0.0000 0.0000 -7.2633 D Electric field for dipole correction = 0.000000 0.000000 0.002008 Ry/Bohr/e siesta: 14 -117981.2380 -117981.2375 -117981.3134 0.0003 -5.0691 Dipole moment in unit cell = 0.0000 0.0000 -7.2628 D Electric field for dipole correction = 0.000000 0.000000 0.002007 Ry/Bohr/e siesta: E_KS(eV) = -117981.2375 siesta: Atomic forces (eV/Ang): 1 -0.049189 0.017843 0.010954 2 0.005447 -0.002612 -0.006653 3 0.009148 -0.001853 0.000381 4 0.003488 0.027153 0.019328 5 -0.002071 0.005346 0.004282 6 -0.017064 0.022393 0.029676 7 -0.001568 -0.017129 0.028675 8 0.001471 0.010970 -0.006701 9 0.056665 0.025832 0.009948 10 -0.003575 -0.016005 -0.007248 11 0.002490 -0.010710 0.011535 12 -0.001364 -0.022297 0.004550 13 -0.002265 0.005977 0.019608 14 0.005081 -0.006923 -0.025960 15 -0.004371 0.007924 0.025133 16 -0.014130 0.004540 -0.022087 17 -0.000189 0.012273 -0.040833 18 -0.000688 0.017420 -0.009213 19 0.008114 0.016991 -0.030500 20 -0.015388 -0.010329 -0.031790 21 -0.010681 0.040546 -0.010116 22 -0.002552 -0.010280 -0.029677 23 -0.004098 -0.011800 -0.044836 24 0.017381 -0.027518 0.085104 25 0.006446 0.010530 -0.004170 26 -0.035023 -0.025702 0.031666 27 -0.014283 0.011169 -0.012359 28 0.037524 -0.024480 0.006241 29 0.008702 0.021563 0.006152 30 -0.000057 0.000226 -0.006248 31 0.016338 0.003396 0.005813 32 0.028001 -0.002237 -0.011920 33 -0.018258 0.003787 -0.000598 34 0.000252 -0.012519 0.001400 35 -0.003933 -0.085460 -0.030785 36 0.004009 -0.000333 0.039661 37 -0.002017 -0.007428 -0.046274 38 0.002534 -0.011124 0.001614 39 0.005959 0.016399 -0.007950 40 0.014992 0.001044 -0.009033 41 -0.007772 0.010638 -0.010790 42 -0.013791 -0.005909 0.002601 43 0.042796 -0.007291 0.010682 44 0.012144 -0.015717 0.022987 45 -0.002057 0.003700 -0.007327 46 0.010839 -0.014539 0.001509 47 -0.030853 -0.012837 0.003281 48 0.000892 -0.012880 -0.003275 49 -0.000462 -0.020406 0.767686 50 0.002712 -0.000892 0.257574 51 0.004584 -0.008292 0.130517 52 0.071569 -0.041773 0.398594 53 -0.003300 -0.013085 0.123698 54 -0.073246 -0.047651 0.379723 55 -0.060580 0.118879 0.601959 56 0.043195 -0.016034 0.173893 57 0.056757 0.114157 0.542975 58 -0.048391 -0.023388 0.140896 59 -0.002579 0.021133 0.193556 60 -0.002054 0.043645 0.027841 61 -0.013141 0.034087 0.138948 62 -0.003008 -0.071435 -0.037813 63 0.079249 0.005176 0.062827 64 0.023848 0.003456 0.035723 65 -0.057470 0.000316 0.067579 66 -0.013374 0.003796 0.043371 67 -0.001681 -0.038123 -0.100054 68 -0.001215 0.057863 -0.144335 69 -0.063822 -0.059387 -0.104756 70 -0.025443 0.050500 -0.039331 71 0.069076 -0.058041 -0.111273 72 0.029369 0.059806 -0.041437 73 0.001613 0.004307 -0.053391 74 -0.001047 0.015014 -0.023376 75 -0.005630 0.003407 -0.033699 76 -0.001085 0.013397 0.002983 77 0.008469 0.003060 -0.037537 78 0.006826 0.010988 -0.007149 79 0.000242 0.006665 0.024283 80 0.000420 -0.011909 0.010888 81 0.008858 0.013798 -0.011354 82 0.005283 -0.011975 0.011611 83 -0.006363 0.014125 -0.006302 84 -0.004150 -0.014804 0.019602 85 -0.005354 0.036167 0.100300 86 -0.004743 0.038153 0.080833 87 -0.001941 0.034861 0.092022 88 -0.003963 0.041963 0.080810 89 0.005175 0.034570 0.107867 90 0.005715 0.037388 0.085875 91 -0.009133 -0.025532 -0.101820 92 -0.001313 -0.013272 -0.107693 93 0.000390 -0.026665 -0.096950 94 0.001300 -0.009796 -0.103602 95 0.007812 -0.028488 -0.109901 96 -0.000510 -0.007963 -0.104625 97 0.000226 0.023557 0.155760 98 0.001066 0.019718 0.159365 99 0.001392 0.022660 0.152296 100 0.001578 0.020998 0.158036 101 -0.001061 0.021460 0.151963 102 -0.001001 0.020403 0.158608 103 0.002100 -0.015353 0.012638 104 0.002097 -0.020662 0.014948 105 -0.003112 -0.014924 0.014562 106 -0.001419 -0.018929 0.013444 107 0.001379 -0.013897 0.015669 108 0.000501 -0.018126 0.017006 109 0.001642 -0.170424 -0.168379 110 0.000966 -0.169365 -0.171925 111 -0.001656 -0.169478 -0.168713 112 -0.001018 -0.168756 -0.171431 113 -0.001050 -0.168349 -0.168472 114 -0.000877 -0.170649 -0.170883 115 -0.001893 0.068114 -0.202016 116 -0.001841 0.071346 -0.203343 117 0.001122 0.067726 -0.200768 118 -0.000029 0.069596 -0.204339 119 0.000473 0.065914 -0.204746 120 0.000001 0.070973 -0.203201 121 -0.000600 0.067647 -0.341939 122 -0.000457 0.066250 -0.338868 123 0.000029 0.068524 -0.336928 124 0.000262 0.067269 -0.335746 125 0.000457 0.067026 -0.349846 126 0.000413 0.064932 -0.350202 127 -0.000085 -0.029913 -0.205460 128 -0.000029 -0.030597 -0.207691 129 0.000039 -0.030797 -0.210438 130 -0.000044 -0.031079 -0.209873 131 0.000060 -0.028792 -0.197157 132 0.000004 -0.028980 -0.196082 133 0.000489 -0.017524 -0.030393 ---------------------------------------- Tot 0.061064 -0.178964 -1.230069 ---------------------------------------- Max 0.767686 Res 0.098668 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.085460 constrained Stress-tensor-Voigt (kbar): -19.37 -18.76 -8.92 0.01 -0.45 -0.01 (Free)E + p*V (eV/cell) -117929.4205 Target enthalpy (eV/cell) -117981.3133 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.759 1.815 -0.021 1.737 1.744 1.735 -0.096 -0.084 -0.101 0.007 0.004 0.004 0.006 0.008 2 6.749 1.847 -0.027 1.662 1.904 1.623 -0.078 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 3 6.741 1.846 -0.026 1.644 1.898 1.641 -0.075 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 4 6.752 1.863 -0.033 1.634 1.869 1.671 -0.077 -0.133 -0.074 0.006 0.007 0.006 0.007 0.006 5 6.742 1.846 -0.026 1.644 1.899 1.640 -0.075 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 6 6.754 1.862 -0.033 1.634 1.871 1.671 -0.077 -0.133 -0.074 0.006 0.007 0.005 0.007 0.006 7 6.759 1.846 -0.028 1.626 1.925 1.656 -0.075 -0.143 -0.075 0.007 0.006 0.004 0.006 0.006 8 6.739 1.847 -0.025 1.635 1.888 1.651 -0.076 -0.134 -0.076 0.007 0.006 0.004 0.006 0.007 9 6.759 1.815 -0.020 1.736 1.744 1.735 -0.096 -0.084 -0.101 0.007 0.004 0.004 0.006 0.008 10 6.748 1.847 -0.027 1.662 1.903 1.623 -0.078 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.747 1.865 -0.033 1.661 1.875 1.632 -0.071 -0.133 -0.078 0.006 0.006 0.005 0.007 0.007 12 6.769 1.818 -0.023 1.745 1.744 1.742 -0.107 -0.085 -0.095 0.009 0.007 0.004 0.004 0.006 25 6.794 1.859 -0.040 1.760 1.740 1.746 -0.101 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 26 6.794 1.859 -0.040 1.746 1.755 1.749 -0.099 -0.107 -0.100 0.006 0.007 0.005 0.008 0.007 27 6.794 1.859 -0.040 1.760 1.740 1.747 -0.101 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.794 1.859 -0.040 1.746 1.754 1.749 -0.099 -0.107 -0.100 0.006 0.007 0.005 0.008 0.007 29 6.831 1.859 -0.046 1.784 1.746 1.771 -0.111 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.796 1.858 -0.040 1.757 1.739 1.755 -0.099 -0.105 -0.102 0.006 0.007 0.006 0.008 0.006 31 6.788 1.859 -0.039 1.746 1.751 1.740 -0.099 -0.107 -0.096 0.006 0.007 0.005 0.007 0.006 32 6.821 1.860 -0.045 1.774 1.739 1.774 -0.107 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.788 1.859 -0.039 1.746 1.751 1.740 -0.099 -0.107 -0.096 0.006 0.007 0.005 0.007 0.006 34 6.820 1.860 -0.045 1.774 1.738 1.773 -0.107 -0.100 -0.107 0.007 0.008 0.006 0.008 0.007 35 6.799 1.860 -0.042 1.748 1.752 1.754 -0.099 -0.108 -0.100 0.007 0.008 0.005 0.008 0.006 36 6.791 1.861 -0.040 1.736 1.756 1.746 -0.097 -0.107 -0.097 0.006 0.008 0.006 0.007 0.006 49 6.807 1.855 -0.040 1.757 1.753 1.757 -0.101 -0.105 -0.101 0.007 0.007 0.006 0.007 0.006 50 6.819 1.855 -0.041 1.768 1.752 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.828 1.854 -0.042 1.771 1.759 1.768 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.817 1.855 -0.041 1.767 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.828 1.854 -0.042 1.771 1.759 1.768 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.817 1.855 -0.041 1.767 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.811 1.856 -0.041 1.756 1.756 1.760 -0.101 -0.108 -0.101 0.007 0.008 0.006 0.008 0.007 56 6.825 1.856 -0.043 1.767 1.761 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.811 1.856 -0.041 1.757 1.755 1.760 -0.101 -0.107 -0.101 0.007 0.008 0.006 0.008 0.007 58 6.824 1.856 -0.043 1.766 1.760 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.824 1.856 -0.043 1.766 1.761 1.765 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.831 1.855 -0.043 1.768 1.763 1.771 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.765 1.749 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.157 0.361 0.221 1.969 1.980 1.970 1.981 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.229 0.213 14 11.136 0.308 0.259 1.955 1.973 1.963 1.972 1.951 0.010 0.009 0.011 0.010 0.011 0.232 0.238 0.235 15 11.156 0.360 0.221 1.969 1.980 1.970 1.981 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.230 0.213 16 11.137 0.309 0.259 1.955 1.973 1.963 1.972 1.951 0.010 0.009 0.011 0.010 0.011 0.232 0.238 0.235 17 11.147 0.303 0.293 1.979 1.967 1.969 1.982 1.968 0.006 0.007 0.009 0.006 0.004 0.223 0.231 0.200 18 11.145 0.336 0.234 1.956 1.981 1.969 1.977 1.969 0.008 0.006 0.010 0.008 0.009 0.204 0.233 0.243 19 11.146 0.329 0.246 1.949 1.975 1.965 1.976 1.960 0.010 0.009 0.011 0.008 0.011 0.234 0.234 0.229 20 11.151 0.297 0.299 1.971 1.977 1.968 1.971 1.976 0.004 0.007 0.009 0.007 0.006 0.209 0.232 0.219 21 11.146 0.329 0.247 1.949 1.975 1.965 1.976 1.960 0.010 0.009 0.011 0.008 0.011 0.234 0.235 0.229 22 11.153 0.297 0.299 1.971 1.977 1.968 1.971 1.976 0.004 0.007 0.009 0.007 0.006 0.209 0.232 0.220 23 11.130 0.318 0.249 1.955 1.974 1.960 1.973 1.955 0.011 0.009 0.011 0.009 0.011 0.230 0.234 0.231 24 11.162 0.333 0.249 1.964 1.975 1.969 1.978 1.949 0.009 0.008 0.010 0.007 0.009 0.233 0.234 0.235 37 11.208 0.399 0.205 1.977 1.979 1.975 1.978 1.972 0.006 0.005 0.008 0.006 0.006 0.232 0.225 0.235 38 11.179 0.366 0.219 1.973 1.978 1.972 1.980 1.974 0.006 0.006 0.008 0.005 0.007 0.233 0.224 0.229 39 11.170 0.338 0.234 1.976 1.979 1.973 1.979 1.974 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 40 11.193 0.379 0.214 1.974 1.979 1.972 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.231 41 11.170 0.337 0.234 1.976 1.979 1.973 1.979 1.974 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 42 11.192 0.378 0.214 1.973 1.979 1.972 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.231 43 11.200 0.389 0.209 1.974 1.978 1.974 1.978 1.976 0.006 0.005 0.008 0.006 0.006 0.230 0.223 0.236 44 11.185 0.347 0.234 1.975 1.978 1.973 1.978 1.974 0.006 0.006 0.007 0.005 0.006 0.233 0.230 0.233 45 11.186 0.351 0.232 1.975 1.979 1.973 1.978 1.975 0.005 0.005 0.007 0.006 0.006 0.228 0.230 0.238 46 11.168 0.335 0.236 1.975 1.978 1.973 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.231 0.227 0.230 47 11.199 0.387 0.210 1.974 1.978 1.974 1.979 1.976 0.006 0.005 0.008 0.006 0.006 0.230 0.224 0.236 48 11.185 0.347 0.234 1.975 1.978 1.973 1.978 1.974 0.006 0.006 0.007 0.005 0.006 0.233 0.230 0.233 61 11.167 0.329 0.237 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.227 0.232 62 11.175 0.327 0.241 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.233 0.233 63 11.169 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.232 64 11.160 0.318 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.230 0.226 0.232 65 11.170 0.328 0.238 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.232 66 11.161 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.227 0.232 67 11.167 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.227 0.229 68 11.177 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.231 0.231 69 11.180 0.347 0.228 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.231 0.230 70 11.172 0.341 0.231 1.976 1.979 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.230 71 11.179 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.231 0.230 72 11.171 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.230 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.045 0.508 0.035 0.205 0.232 0.210 0.113 0.073 0.112 0.138 0.103 0.072 0.105 0.140 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 29. Mean atomic displacement = 0.0052 * Maximum dynamic memory allocated = 454 MB siesta: ============================== Begin CG move = 77 ============================== outcoor: Atomic coordinates (fractional): 0.46548646 0.42736450 0.38038262 1 1 O 0.48348444 0.91162068 0.37665710 1 2 O 0.98776895 0.16952345 0.37620903 1 3 O 0.98312750 0.67321781 0.37957269 1 4 O 0.64771768 0.16953076 0.37620887 1 5 O 0.65227834 0.67344256 0.37923214 1 6 O 0.81774063 0.42150274 0.37954071 1 7 O 0.81781159 0.92286452 0.37419410 1 8 O 0.17000990 0.42727285 0.38043465 1 9 O 0.15191414 0.91161200 0.37690247 1 10 O 0.31761349 0.15889428 0.37971005 1 11 O 0.31778888 0.64784641 0.38031621 1 12 O 0.65133149 0.33811429 0.36965991 2 13 Zn 0.65265151 0.83696017 0.36585370 2 14 Zn 0.98417733 0.33814144 0.36967316 2 15 Zn 0.98296602 0.83671634 0.36599019 2 16 Zn 0.31768801 0.30813535 0.36166190 2 17 Zn 0.31757205 0.82854125 0.36803504 2 18 Zn 0.48455752 0.07864884 0.36754569 2 19 Zn 0.50628708 0.59732823 0.36070813 2 20 Zn 0.15080971 0.07861355 0.36753259 2 21 Zn 0.12890473 0.59735234 0.36086247 2 22 Zn 0.81775365 0.09026002 0.36582325 2 23 Zn 0.81781192 0.58807445 0.36974932 2 24 Zn 0.64745252 0.33620803 0.32574258 1 25 O 0.65235985 0.83011403 0.32248000 1 26 O 0.98806417 0.33631087 0.32577990 1 27 O 0.98304609 0.83035170 0.32267709 1 28 O 0.31755196 0.32985364 0.32162230 1 29 O 0.31764043 0.82929496 0.32472006 1 30 O 0.48422813 0.08227348 0.32308264 1 31 O 0.48434930 0.58410642 0.32054794 1 32 O 0.15125389 0.08209286 0.32312858 1 33 O 0.15066254 0.58426951 0.32068288 1 34 O 0.81766840 0.08888874 0.32232441 1 35 O 0.81743694 0.58085244 0.32446228 1 36 O 0.81772878 0.41283288 0.31105670 2 37 Zn 0.81776373 0.92100230 0.30967717 2 38 Zn 0.14992559 0.41345818 0.30889341 2 39 Zn 0.15119347 0.91354712 0.30979734 2 40 Zn 0.48539634 0.41325024 0.30889701 2 41 Zn 0.48413366 0.91362887 0.30979270 2 42 Zn 0.64894919 0.17099072 0.30937729 2 43 Zn 0.65929759 0.66448422 0.30771330 2 44 Zn 0.31766987 0.16060242 0.30768091 2 45 Zn 0.31749279 0.67057074 0.30741703 2 46 Zn 0.98655004 0.17102792 0.30945462 2 47 Zn 0.97573058 0.66484133 0.30789123 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31778978 0.50066750 0.39190625 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 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 -7.3088 D Electric field for dipole correction = 0.000000 0.000000 0.002020 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.2417 -117981.2359 -117981.3118 0.0196 -5.0720 Dipole moment in unit cell = 0.0000 0.0000 -6.8462 D Electric field for dipole correction = 0.000000 0.000000 0.001892 Ry/Bohr/e siesta: 2 -117981.6661 -117981.2171 -117981.2922 0.6543 -4.9817 Dipole moment in unit cell = 0.0000 0.0000 -7.2857 D Electric field for dipole correction = 0.000000 0.000000 0.002014 Ry/Bohr/e siesta: 3 -117981.2397 -117981.2362 -117981.3494 0.0085 -5.0750 Dipole moment in unit cell = 0.0000 0.0000 -7.2848 D Electric field for dipole correction = 0.000000 0.000000 0.002014 Ry/Bohr/e siesta: 4 -117981.2396 -117981.2363 -117981.3122 0.0083 -5.0751 Dipole moment in unit cell = 0.0000 0.0000 -7.3014 D Electric field for dipole correction = 0.000000 0.000000 0.002018 Ry/Bohr/e siesta: 5 -117981.2399 -117981.2363 -117981.3124 0.0079 -5.0730 Dipole moment in unit cell = 0.0000 0.0000 -7.2949 D Electric field for dipole correction = 0.000000 0.000000 0.002016 Ry/Bohr/e siesta: 6 -117981.2398 -117981.2365 -117981.3119 0.0075 -5.0733 Dipole moment in unit cell = 0.0000 0.0000 -7.2790 D Electric field for dipole correction = 0.000000 0.000000 0.002012 Ry/Bohr/e siesta: 7 -117981.2399 -117981.2374 -117981.3129 0.0059 -5.0728 Dipole moment in unit cell = 0.0000 0.0000 -7.2730 D Electric field for dipole correction = 0.000000 0.000000 0.002010 Ry/Bohr/e siesta: 8 -117981.2401 -117981.2387 -117981.3143 0.0029 -5.0684 Dipole moment in unit cell = 0.0000 0.0000 -7.2708 D Electric field for dipole correction = 0.000000 0.000000 0.002010 Ry/Bohr/e siesta: 9 -117981.2400 -117981.2387 -117981.3143 0.0022 -5.0687 Dipole moment in unit cell = 0.0000 0.0000 -7.2581 D Electric field for dipole correction = 0.000000 0.000000 0.002006 Ry/Bohr/e siesta: 10 -117981.2401 -117981.2394 -117981.3150 0.0024 -5.0706 Dipole moment in unit cell = 0.0000 0.0000 -7.2627 D Electric field for dipole correction = 0.000000 0.000000 0.002007 Ry/Bohr/e siesta: 11 -117981.2401 -117981.2394 -117981.3150 0.0016 -5.0705 Dipole moment in unit cell = 0.0000 0.0000 -7.2640 D Electric field for dipole correction = 0.000000 0.000000 0.002008 Ry/Bohr/e siesta: 12 -117981.2400 -117981.2396 -117981.3151 0.0008 -5.0710 Dipole moment in unit cell = 0.0000 0.0000 -7.2712 D Electric field for dipole correction = 0.000000 0.000000 0.002010 Ry/Bohr/e siesta: 13 -117981.2399 -117981.2396 -117981.3152 0.0013 -5.0708 Dipole moment in unit cell = 0.0000 0.0000 -7.2754 D Electric field for dipole correction = 0.000000 0.000000 0.002011 Ry/Bohr/e siesta: 14 -117981.2398 -117981.2396 -117981.3152 0.0005 -5.0707 Dipole moment in unit cell = 0.0000 0.0000 -7.2768 D Electric field for dipole correction = 0.000000 0.000000 0.002011 Ry/Bohr/e siesta: E_KS(eV) = -117981.2396 siesta: Atomic forces (eV/Ang): 1 0.009223 -0.008369 -0.007403 2 0.008287 0.013765 -0.009923 3 -0.012329 0.014294 0.002277 4 0.031365 0.006833 0.014345 5 0.004475 0.005930 0.003360 6 -0.029245 -0.012042 0.021961 7 -0.003027 -0.034838 0.039918 8 -0.009677 0.007205 -0.003835 9 -0.001381 -0.001501 -0.006806 10 -0.004057 0.027794 -0.015002 11 0.013826 0.023209 -0.005808 12 -0.002373 0.021347 -0.015741 13 -0.008338 -0.001862 0.018078 14 0.002477 -0.013783 -0.003932 15 -0.001941 -0.005736 0.019599 16 -0.010750 0.004199 0.001172 17 0.000543 -0.008015 0.014359 18 0.005948 -0.001848 -0.005295 19 0.003913 -0.007174 -0.004398 20 0.007082 0.008893 -0.010094 21 0.000052 -0.037019 0.008755 22 -0.006262 0.011319 -0.002869 23 -0.006320 -0.008935 -0.024562 24 -0.007377 0.016703 -0.060682 25 0.016867 0.007071 -0.002602 26 -0.006830 -0.014350 0.023217 27 -0.025037 0.004986 -0.006597 28 0.012232 -0.022500 0.005367 29 0.009371 0.009266 -0.041030 30 0.001831 -0.016004 -0.005986 31 0.016437 0.016725 0.008602 32 0.017955 -0.006489 -0.008758 33 -0.018039 0.020704 0.007904 34 0.003206 -0.008580 -0.000728 35 0.000983 -0.034792 -0.025762 36 0.009116 -0.025035 0.038018 37 0.003004 0.005182 -0.036181 38 -0.006533 -0.071227 -0.012368 39 -0.019711 -0.010716 -0.010861 40 0.002268 0.004346 -0.013902 41 0.023583 0.000999 -0.017577 42 0.002787 -0.000847 -0.002661 43 0.020177 -0.006151 0.007680 44 0.040324 -0.025562 0.001705 45 0.002663 -0.008398 0.042155 46 0.006891 -0.005849 -0.012081 47 -0.026925 -0.009251 0.005648 48 -0.009183 -0.028896 -0.010174 49 -0.000718 -0.021454 0.770671 50 0.002042 -0.000986 0.259157 51 0.008558 -0.010635 0.133664 52 0.074415 -0.040366 0.386466 53 -0.007222 -0.016236 0.126921 54 -0.075697 -0.046238 0.375306 55 -0.060481 0.120348 0.603943 56 0.042994 -0.016195 0.183829 57 0.056539 0.115492 0.542592 58 -0.048084 -0.023571 0.145086 59 -0.002411 0.027404 0.167863 60 -0.002275 0.043409 0.030767 61 -0.013456 0.032614 0.137967 62 -0.003998 -0.068902 -0.034093 63 0.085753 0.001647 0.061200 64 0.026400 0.007185 0.037177 65 -0.063630 -0.002919 0.065316 66 -0.015340 0.007079 0.044669 67 -0.001962 -0.032129 -0.107311 68 -0.000688 0.056024 -0.146726 69 -0.065353 -0.058772 -0.103129 70 -0.027178 0.048329 -0.038255 71 0.070794 -0.057804 -0.109923 72 0.030631 0.056826 -0.039777 73 0.001619 0.004759 -0.053940 74 -0.000970 0.014485 -0.024697 75 -0.006593 0.004336 -0.032196 76 -0.001476 0.012619 0.002502 77 0.009425 0.003919 -0.035999 78 0.007082 0.010331 -0.007507 79 0.000237 0.005641 0.025815 80 0.000401 -0.011630 0.010520 81 0.009414 0.013677 -0.011119 82 0.005638 -0.011437 0.010791 83 -0.006967 0.014026 -0.006083 84 -0.004486 -0.014175 0.018540 85 -0.006069 0.036231 0.100155 86 -0.005079 0.038113 0.081423 87 -0.001906 0.034870 0.090375 88 -0.003921 0.041955 0.080967 89 0.005865 0.034637 0.107751 90 0.006019 0.037443 0.086649 91 -0.009565 -0.025059 -0.102181 92 -0.001532 -0.014044 -0.107798 93 0.000373 -0.026096 -0.096943 94 0.001207 -0.009980 -0.103328 95 0.008263 -0.027966 -0.110292 96 -0.000194 -0.008736 -0.104704 97 0.000220 0.023582 0.156219 98 0.001066 0.019719 0.159411 99 0.001548 0.022679 0.152525 100 0.001652 0.021021 0.157959 101 -0.001224 0.021475 0.152177 102 -0.001082 0.020418 0.158482 103 0.002111 -0.015494 0.012613 104 0.002122 -0.020586 0.014871 105 -0.003228 -0.015029 0.014700 106 -0.001468 -0.018763 0.013582 107 0.001484 -0.014015 0.015803 108 0.000574 -0.017954 0.017201 109 0.001729 -0.170465 -0.168522 110 0.001029 -0.169258 -0.171849 111 -0.001739 -0.169511 -0.168850 112 -0.001073 -0.168649 -0.171357 113 -0.001057 -0.168440 -0.168454 114 -0.000887 -0.170575 -0.170731 115 -0.001959 0.068130 -0.201989 116 -0.001928 0.071273 -0.203237 117 0.001179 0.067743 -0.200737 118 0.000047 0.069521 -0.204222 119 0.000477 0.065952 -0.204832 120 0.000016 0.070893 -0.203160 121 -0.000625 0.067592 -0.342026 122 -0.000495 0.066226 -0.339000 123 0.000020 0.068476 -0.337022 124 0.000270 0.067225 -0.335906 125 0.000470 0.066972 -0.349932 126 0.000419 0.064903 -0.350335 127 -0.000088 -0.029893 -0.205298 128 -0.000030 -0.030572 -0.207533 129 0.000040 -0.030780 -0.210276 130 -0.000043 -0.031059 -0.209717 131 0.000062 -0.028771 -0.196996 132 0.000004 -0.028955 -0.195924 133 -0.001096 -0.023028 0.021657 ---------------------------------------- Tot 0.076481 -0.304928 -1.258120 ---------------------------------------- Max 0.770671 Res 0.098400 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.071227 constrained Stress-tensor-Voigt (kbar): -19.37 -18.76 -8.94 0.01 -0.45 -0.01 (Free)E + p*V (eV/cell) -117929.3956 Target enthalpy (eV/cell) -117981.3153 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.760 1.816 -0.021 1.737 1.745 1.737 -0.096 -0.084 -0.102 0.007 0.004 0.004 0.006 0.008 2 6.748 1.847 -0.027 1.662 1.903 1.623 -0.078 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 3 6.742 1.846 -0.026 1.644 1.898 1.641 -0.075 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 4 6.752 1.863 -0.033 1.633 1.870 1.671 -0.077 -0.133 -0.074 0.006 0.007 0.006 0.007 0.006 5 6.742 1.846 -0.026 1.644 1.899 1.640 -0.075 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 6 6.754 1.862 -0.033 1.634 1.872 1.672 -0.077 -0.133 -0.074 0.006 0.007 0.005 0.006 0.006 7 6.760 1.846 -0.028 1.626 1.927 1.656 -0.075 -0.144 -0.076 0.007 0.006 0.004 0.006 0.006 8 6.738 1.847 -0.025 1.635 1.888 1.651 -0.076 -0.134 -0.076 0.007 0.006 0.004 0.006 0.007 9 6.760 1.815 -0.021 1.737 1.745 1.736 -0.096 -0.084 -0.102 0.007 0.004 0.004 0.006 0.008 10 6.747 1.847 -0.027 1.662 1.902 1.623 -0.078 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.746 1.865 -0.033 1.661 1.873 1.631 -0.071 -0.133 -0.078 0.006 0.006 0.005 0.007 0.007 12 6.770 1.817 -0.023 1.746 1.745 1.742 -0.107 -0.085 -0.095 0.009 0.007 0.004 0.004 0.006 25 6.794 1.859 -0.040 1.760 1.740 1.746 -0.101 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 26 6.795 1.859 -0.040 1.746 1.755 1.749 -0.100 -0.107 -0.100 0.006 0.007 0.005 0.008 0.007 27 6.794 1.859 -0.040 1.760 1.739 1.746 -0.101 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.795 1.859 -0.040 1.747 1.754 1.750 -0.100 -0.107 -0.100 0.006 0.008 0.005 0.008 0.007 29 6.831 1.859 -0.046 1.784 1.746 1.772 -0.111 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.797 1.858 -0.040 1.757 1.739 1.755 -0.099 -0.105 -0.102 0.006 0.007 0.006 0.008 0.006 31 6.788 1.859 -0.039 1.746 1.751 1.740 -0.099 -0.107 -0.096 0.006 0.007 0.005 0.007 0.006 32 6.821 1.860 -0.045 1.774 1.739 1.774 -0.107 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.788 1.859 -0.039 1.746 1.751 1.740 -0.099 -0.107 -0.097 0.006 0.007 0.005 0.007 0.006 34 6.821 1.860 -0.045 1.774 1.739 1.774 -0.107 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 35 6.800 1.860 -0.042 1.748 1.753 1.754 -0.099 -0.108 -0.100 0.007 0.008 0.005 0.008 0.006 36 6.788 1.861 -0.040 1.734 1.756 1.744 -0.096 -0.107 -0.096 0.006 0.008 0.006 0.007 0.006 49 6.807 1.855 -0.040 1.756 1.752 1.757 -0.101 -0.105 -0.101 0.007 0.007 0.006 0.007 0.006 50 6.819 1.855 -0.041 1.768 1.752 1.763 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.828 1.854 -0.042 1.771 1.759 1.768 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.817 1.855 -0.041 1.767 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.828 1.854 -0.042 1.772 1.759 1.768 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.817 1.855 -0.041 1.767 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.811 1.856 -0.041 1.756 1.756 1.760 -0.101 -0.108 -0.101 0.007 0.008 0.006 0.008 0.007 56 6.825 1.856 -0.043 1.766 1.761 1.766 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.811 1.856 -0.041 1.757 1.755 1.760 -0.101 -0.107 -0.101 0.007 0.008 0.006 0.008 0.007 58 6.824 1.856 -0.043 1.766 1.760 1.766 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.825 1.856 -0.043 1.767 1.761 1.766 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.831 1.855 -0.043 1.768 1.763 1.771 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.765 1.749 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.157 0.361 0.220 1.969 1.980 1.970 1.981 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.229 0.213 14 11.136 0.307 0.260 1.955 1.973 1.963 1.972 1.951 0.010 0.009 0.011 0.010 0.011 0.232 0.238 0.235 15 11.157 0.361 0.221 1.969 1.980 1.970 1.981 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.230 0.213 16 11.137 0.308 0.260 1.955 1.972 1.963 1.972 1.951 0.010 0.009 0.011 0.010 0.011 0.232 0.238 0.235 17 11.147 0.303 0.292 1.979 1.967 1.969 1.982 1.969 0.006 0.008 0.009 0.006 0.004 0.223 0.231 0.199 18 11.144 0.336 0.235 1.956 1.981 1.968 1.977 1.969 0.008 0.006 0.010 0.008 0.009 0.205 0.233 0.243 19 11.147 0.330 0.246 1.949 1.975 1.965 1.976 1.960 0.010 0.009 0.011 0.008 0.011 0.234 0.235 0.229 20 11.151 0.297 0.298 1.971 1.977 1.968 1.971 1.977 0.004 0.007 0.009 0.007 0.006 0.208 0.232 0.219 21 11.147 0.329 0.247 1.949 1.975 1.965 1.976 1.960 0.010 0.009 0.011 0.008 0.010 0.234 0.235 0.229 22 11.153 0.297 0.299 1.971 1.977 1.968 1.971 1.977 0.004 0.007 0.009 0.007 0.006 0.209 0.232 0.220 23 11.130 0.318 0.249 1.955 1.974 1.960 1.973 1.955 0.011 0.009 0.011 0.009 0.011 0.230 0.234 0.231 24 11.162 0.336 0.248 1.964 1.976 1.969 1.979 1.948 0.010 0.008 0.010 0.007 0.009 0.232 0.234 0.235 37 11.210 0.401 0.204 1.977 1.979 1.975 1.978 1.972 0.006 0.005 0.008 0.006 0.006 0.233 0.226 0.235 38 11.178 0.365 0.219 1.973 1.978 1.972 1.980 1.974 0.006 0.006 0.008 0.005 0.007 0.233 0.224 0.229 39 11.169 0.337 0.234 1.976 1.979 1.973 1.979 1.974 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 40 11.192 0.377 0.215 1.973 1.979 1.972 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.231 41 11.169 0.337 0.235 1.976 1.979 1.973 1.979 1.974 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 42 11.192 0.377 0.215 1.973 1.979 1.972 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.231 43 11.200 0.390 0.209 1.974 1.978 1.974 1.979 1.976 0.006 0.005 0.008 0.006 0.006 0.230 0.223 0.236 44 11.185 0.347 0.234 1.975 1.978 1.973 1.978 1.974 0.006 0.006 0.007 0.005 0.006 0.233 0.230 0.233 45 11.186 0.350 0.232 1.975 1.979 1.973 1.978 1.975 0.005 0.005 0.007 0.006 0.006 0.228 0.230 0.238 46 11.168 0.335 0.236 1.975 1.978 1.973 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.227 0.230 47 11.199 0.388 0.210 1.974 1.978 1.974 1.979 1.976 0.006 0.005 0.008 0.006 0.006 0.230 0.224 0.236 48 11.186 0.347 0.234 1.975 1.978 1.973 1.978 1.974 0.006 0.006 0.007 0.005 0.006 0.233 0.230 0.233 61 11.167 0.329 0.237 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.227 0.232 62 11.175 0.328 0.240 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.233 0.233 63 11.169 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.232 64 11.160 0.318 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.230 0.226 0.232 65 11.170 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.232 66 11.161 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.230 0.226 0.232 67 11.167 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.227 0.229 68 11.178 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.231 0.231 69 11.180 0.347 0.228 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.231 0.230 70 11.171 0.341 0.231 1.976 1.979 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.230 71 11.179 0.347 0.228 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.231 0.230 72 11.171 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.230 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.041 0.504 0.035 0.205 0.232 0.210 0.113 0.073 0.111 0.139 0.103 0.071 0.105 0.140 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 456 MB siesta: ============================== Begin CG move = 78 ============================== outcoor: Atomic coordinates (fractional): 0.46554162 0.42732294 0.38038598 1 1 O 0.48348252 0.91162795 0.37666388 1 2 O 0.98772697 0.16952131 0.37621916 1 3 O 0.98308189 0.67313001 0.37956042 1 4 O 0.64773919 0.16952159 0.37621906 1 5 O 0.65233922 0.67336180 0.37922475 1 6 O 0.81773976 0.42154243 0.37949263 1 7 O 0.81778695 0.92284671 0.37420814 1 8 O 0.16995835 0.42722136 0.38043875 1 9 O 0.15194218 0.91164464 0.37690165 1 10 O 0.31762974 0.15897457 0.37968998 1 11 O 0.31779085 0.64783343 0.38032194 1 12 O 0.65133106 0.33809094 0.36965917 2 13 Zn 0.65264255 0.83693246 0.36586995 2 14 Zn 0.98417730 0.33811385 0.36967026 2 15 Zn 0.98297305 0.83669287 0.36602190 2 16 Zn 0.31768877 0.30818965 0.36166076 2 17 Zn 0.31758760 0.82851564 0.36803453 2 18 Zn 0.48456355 0.07863827 0.36756399 2 19 Zn 0.50629247 0.59733028 0.36072529 2 20 Zn 0.15081509 0.07857988 0.36754793 2 21 Zn 0.12893126 0.59735894 0.36087671 2 22 Zn 0.81774688 0.09023641 0.36583122 2 23 Zn 0.81778533 0.58810327 0.36962356 2 24 Zn 0.64749904 0.33618143 0.32574321 1 25 O 0.65242704 0.83010612 0.32248065 1 26 O 0.98802433 0.33627982 0.32578294 1 27 O 0.98298811 0.83031586 0.32269143 1 28 O 0.31756398 0.32983214 0.32159943 1 29 O 0.31764771 0.82927346 0.32471800 1 30 O 0.48424796 0.08227556 0.32309810 1 31 O 0.48434260 0.58408397 0.32056048 1 32 O 0.15123955 0.08210935 0.32314889 1 33 O 0.15067847 0.58423301 0.32069170 1 34 O 0.81767222 0.08895667 0.32232702 1 35 O 0.81744991 0.58080017 0.32443124 1 36 O 0.81773352 0.41280700 0.31105217 2 37 Zn 0.81776977 0.92096848 0.30967483 2 38 Zn 0.14986796 0.41340901 0.30889196 2 39 Zn 0.15114555 0.91355083 0.30980532 2 40 Zn 0.48546604 0.41322692 0.30889619 2 41 Zn 0.48417702 0.91363676 0.30979480 2 42 Zn 0.64891375 0.17098747 0.30937449 2 43 Zn 0.65929540 0.66447244 0.30770186 2 44 Zn 0.31767525 0.16056082 0.30770716 2 45 Zn 0.31749010 0.67056201 0.30741427 2 46 Zn 0.98657211 0.17102333 0.30945465 2 47 Zn 0.97578219 0.66480284 0.30788507 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31778857 0.50061584 0.39192807 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 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 -7.2625 D Electric field for dipole correction = 0.000000 0.000000 0.002007 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.2400 -117981.2407 -117981.3163 0.0048 -5.0701 Dipole moment in unit cell = 0.0000 0.0000 -7.3912 D Electric field for dipole correction = 0.000000 0.000000 0.002043 Ry/Bohr/e siesta: 2 -117981.2777 -117981.2362 -117981.3121 0.1463 -5.0396 Dipole moment in unit cell = 0.0000 0.0000 -7.2678 D Electric field for dipole correction = 0.000000 0.000000 0.002009 Ry/Bohr/e siesta: 3 -117981.2402 -117981.2406 -117981.3178 0.0023 -5.0696 Dipole moment in unit cell = 0.0000 0.0000 -7.2677 D Electric field for dipole correction = 0.000000 0.000000 0.002009 Ry/Bohr/e siesta: 4 -117981.2402 -117981.2406 -117981.3161 0.0023 -5.0697 Dipole moment in unit cell = 0.0000 0.0000 -7.2663 D Electric field for dipole correction = 0.000000 0.000000 0.002008 Ry/Bohr/e siesta: 5 -117981.2401 -117981.2405 -117981.3161 0.0021 -5.0702 Dipole moment in unit cell = 0.0000 0.0000 -7.2734 D Electric field for dipole correction = 0.000000 0.000000 0.002010 Ry/Bohr/e siesta: 6 -117981.2400 -117981.2402 -117981.3159 0.0012 -5.0707 Dipole moment in unit cell = 0.0000 0.0000 -7.2743 D Electric field for dipole correction = 0.000000 0.000000 0.002011 Ry/Bohr/e siesta: 7 -117981.2399 -117981.2400 -117981.3157 0.0011 -5.0711 Dipole moment in unit cell = 0.0000 0.0000 -7.2727 D Electric field for dipole correction = 0.000000 0.000000 0.002010 Ry/Bohr/e siesta: 8 -117981.2399 -117981.2400 -117981.3156 0.0006 -5.0716 Dipole moment in unit cell = 0.0000 0.0000 -7.2763 D Electric field for dipole correction = 0.000000 0.000000 0.002011 Ry/Bohr/e siesta: 9 -117981.2399 -117981.2400 -117981.3157 0.0004 -5.0711 Dipole moment in unit cell = 0.0000 0.0000 -7.2768 D Electric field for dipole correction = 0.000000 0.000000 0.002011 Ry/Bohr/e siesta: E_KS(eV) = -117981.2400 siesta: Atomic forces (eV/Ang): 1 -0.005990 -0.001559 -0.001012 2 0.007589 0.010155 -0.009749 3 -0.006869 0.010224 0.000439 4 0.024522 0.011497 0.014774 5 0.002468 0.005472 0.002502 6 -0.026510 -0.004032 0.022973 7 -0.002424 -0.030595 0.036891 8 -0.006832 0.007671 -0.004962 9 0.012157 0.005812 -0.000657 10 -0.003214 0.017421 -0.013888 11 0.011106 0.014369 -0.001956 12 -0.002133 0.009057 -0.009644 13 -0.006057 -0.000455 0.018231 14 0.004719 -0.010316 -0.010590 15 -0.003192 -0.002797 0.021066 16 -0.014235 0.004184 -0.008875 17 -0.000175 -0.003062 0.000592 18 0.004403 0.003192 -0.005514 19 0.005966 -0.003288 -0.009933 20 -0.001694 0.005509 -0.018542 21 -0.002957 -0.021684 0.005553 22 -0.007876 0.005140 -0.014586 23 -0.005183 -0.009734 -0.029988 24 -0.000674 0.006040 -0.010577 25 0.014559 0.007715 -0.002630 26 -0.012797 -0.016734 0.024784 27 -0.022426 0.006660 -0.007504 28 0.018196 -0.022767 0.005398 29 0.009151 0.011402 -0.028982 30 0.001359 -0.011974 -0.005371 31 0.015859 0.013727 0.008614 32 0.019891 -0.005892 -0.010021 33 -0.017574 0.016737 0.007245 34 0.002656 -0.009228 -0.000155 35 -0.000339 -0.046966 -0.026591 36 0.008397 -0.018706 0.039743 37 -0.001438 0.006877 -0.040446 38 -0.004343 -0.056875 -0.008981 39 -0.012111 -0.002324 -0.010279 40 0.006756 0.003862 -0.013018 41 0.016109 0.004075 -0.016269 42 -0.003290 -0.001997 -0.001782 43 0.023114 -0.007195 0.008912 44 0.033020 -0.023930 0.005569 45 0.004510 -0.002182 0.028752 46 0.007751 -0.007978 -0.008165 47 -0.027801 -0.010432 0.005013 48 -0.007590 -0.027620 -0.009325 49 -0.000671 -0.020969 0.770125 50 0.001978 -0.001631 0.258604 51 0.008228 -0.010279 0.132968 52 0.073987 -0.040897 0.388736 53 -0.006859 -0.015741 0.126214 54 -0.075128 -0.046791 0.376108 55 -0.060308 0.120078 0.603219 56 0.043725 -0.016119 0.181745 57 0.056287 0.115270 0.542298 58 -0.048732 -0.023774 0.144163 59 -0.002370 0.026379 0.173807 60 -0.002201 0.043442 0.030016 61 -0.013335 0.033020 0.138244 62 -0.003742 -0.069681 -0.035396 63 0.084160 0.002498 0.061925 64 0.025823 0.006290 0.036761 65 -0.062161 -0.002099 0.066350 66 -0.014931 0.006333 0.044329 67 -0.001909 -0.033749 -0.105741 68 -0.000819 0.056535 -0.146073 69 -0.065094 -0.058924 -0.103471 70 -0.026699 0.048985 -0.038407 71 0.070500 -0.057867 -0.110268 72 0.030282 0.057662 -0.040320 73 0.001631 0.004608 -0.053700 74 -0.000991 0.014675 -0.024374 75 -0.006391 0.004042 -0.032451 76 -0.001454 0.012845 0.002672 77 0.009226 0.003633 -0.036224 78 0.007091 0.010549 -0.007361 79 0.000270 0.005906 0.025549 80 0.000401 -0.011648 0.010786 81 0.009295 0.013639 -0.011201 82 0.005595 -0.011552 0.011155 83 -0.006851 0.014016 -0.006161 84 -0.004436 -0.014321 0.018931 85 -0.005921 0.036210 0.100142 86 -0.005005 0.038137 0.081230 87 -0.001915 0.034888 0.090640 88 -0.003924 0.041971 0.080851 89 0.005721 0.034616 0.107741 90 0.005940 0.037435 0.086421 91 -0.009463 -0.025147 -0.102147 92 -0.001465 -0.013870 -0.107916 93 0.000374 -0.026225 -0.096967 94 0.001229 -0.009939 -0.103492 95 0.008157 -0.028069 -0.110260 96 -0.000284 -0.008563 -0.104800 97 0.000215 0.023571 0.156133 98 0.001068 0.019741 0.159439 99 0.001520 0.022665 0.152527 100 0.001646 0.021033 0.158029 101 -0.001185 0.021476 0.152173 102 -0.001060 0.020428 0.158563 103 0.002109 -0.015472 0.012679 104 0.002124 -0.020589 0.014921 105 -0.003198 -0.015019 0.014700 106 -0.001461 -0.018803 0.013587 107 0.001460 -0.014000 0.015809 108 0.000574 -0.017998 0.017179 109 0.001704 -0.170448 -0.168522 110 0.001013 -0.169268 -0.171897 111 -0.001716 -0.169493 -0.168849 112 -0.001058 -0.168659 -0.171402 113 -0.001054 -0.168412 -0.168484 114 -0.000885 -0.170575 -0.170794 115 -0.001942 0.068111 -0.202008 116 -0.001908 0.071285 -0.203288 117 0.001165 0.067723 -0.200756 118 0.000029 0.069531 -0.204273 119 0.000479 0.065931 -0.204817 120 0.000012 0.070905 -0.203188 121 -0.000614 0.067604 -0.342014 122 -0.000477 0.066225 -0.338970 123 0.000020 0.068487 -0.337010 124 0.000274 0.067233 -0.335872 125 0.000469 0.066987 -0.349924 126 0.000420 0.064895 -0.350306 127 -0.000088 -0.029895 -0.205330 128 -0.000029 -0.030578 -0.207564 129 0.000039 -0.030781 -0.210306 130 -0.000043 -0.031064 -0.209748 131 0.000062 -0.028773 -0.197027 132 0.000003 -0.028961 -0.195955 133 0.000384 -0.020172 0.002457 ---------------------------------------- Tot 0.065446 -0.272841 -1.258043 ---------------------------------------- Max 0.770125 Res 0.098260 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.056875 constrained Stress-tensor-Voigt (kbar): -19.38 -18.77 -8.93 0.01 -0.45 -0.01 (Free)E + p*V (eV/cell) -117929.4025 Target enthalpy (eV/cell) -117981.3156 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.760 1.816 -0.021 1.737 1.745 1.736 -0.096 -0.084 -0.101 0.007 0.004 0.004 0.006 0.008 2 6.748 1.847 -0.027 1.662 1.903 1.623 -0.078 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 3 6.742 1.846 -0.026 1.644 1.898 1.641 -0.075 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 4 6.752 1.863 -0.033 1.633 1.869 1.671 -0.077 -0.133 -0.074 0.006 0.007 0.006 0.007 0.006 5 6.742 1.846 -0.026 1.644 1.899 1.640 -0.075 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 6 6.753 1.862 -0.033 1.634 1.872 1.671 -0.077 -0.133 -0.074 0.006 0.007 0.005 0.007 0.006 7 6.760 1.846 -0.028 1.626 1.926 1.656 -0.075 -0.144 -0.076 0.007 0.006 0.004 0.006 0.006 8 6.738 1.847 -0.025 1.635 1.888 1.651 -0.076 -0.134 -0.076 0.007 0.006 0.004 0.006 0.007 9 6.760 1.816 -0.021 1.737 1.745 1.736 -0.096 -0.084 -0.101 0.007 0.004 0.004 0.006 0.008 10 6.747 1.847 -0.027 1.662 1.902 1.623 -0.078 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.746 1.865 -0.033 1.661 1.873 1.631 -0.071 -0.133 -0.078 0.006 0.006 0.005 0.007 0.007 12 6.769 1.817 -0.023 1.746 1.744 1.742 -0.107 -0.085 -0.095 0.009 0.007 0.004 0.004 0.006 25 6.794 1.859 -0.040 1.760 1.740 1.746 -0.101 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 26 6.795 1.859 -0.040 1.746 1.755 1.749 -0.100 -0.107 -0.100 0.006 0.007 0.005 0.008 0.007 27 6.794 1.859 -0.040 1.760 1.739 1.746 -0.101 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.795 1.859 -0.040 1.746 1.754 1.749 -0.100 -0.107 -0.100 0.006 0.008 0.005 0.008 0.007 29 6.831 1.859 -0.046 1.784 1.746 1.772 -0.111 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.797 1.858 -0.040 1.757 1.739 1.755 -0.099 -0.105 -0.102 0.006 0.007 0.006 0.008 0.006 31 6.788 1.859 -0.039 1.746 1.751 1.740 -0.099 -0.107 -0.096 0.006 0.007 0.005 0.007 0.006 32 6.821 1.860 -0.045 1.774 1.739 1.774 -0.107 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.788 1.859 -0.039 1.746 1.751 1.740 -0.099 -0.107 -0.096 0.006 0.007 0.005 0.007 0.006 34 6.821 1.860 -0.045 1.774 1.739 1.774 -0.107 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 35 6.800 1.860 -0.042 1.748 1.753 1.754 -0.099 -0.108 -0.100 0.007 0.008 0.005 0.008 0.006 36 6.789 1.861 -0.040 1.734 1.756 1.745 -0.097 -0.107 -0.096 0.006 0.008 0.006 0.007 0.006 49 6.807 1.855 -0.040 1.757 1.753 1.757 -0.101 -0.105 -0.101 0.007 0.007 0.006 0.007 0.006 50 6.819 1.855 -0.041 1.768 1.752 1.763 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.828 1.854 -0.042 1.771 1.759 1.768 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.817 1.855 -0.041 1.767 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.828 1.854 -0.042 1.771 1.759 1.768 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.817 1.855 -0.041 1.767 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.811 1.856 -0.041 1.756 1.756 1.760 -0.101 -0.108 -0.101 0.007 0.008 0.006 0.008 0.007 56 6.825 1.856 -0.043 1.767 1.761 1.766 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.811 1.856 -0.041 1.757 1.755 1.760 -0.101 -0.107 -0.101 0.007 0.008 0.006 0.008 0.007 58 6.824 1.856 -0.043 1.766 1.760 1.766 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.825 1.856 -0.043 1.767 1.761 1.766 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.831 1.855 -0.043 1.768 1.763 1.771 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.765 1.749 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.157 0.361 0.220 1.969 1.980 1.970 1.981 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.229 0.213 14 11.136 0.308 0.260 1.955 1.973 1.963 1.972 1.951 0.010 0.009 0.011 0.010 0.011 0.232 0.238 0.235 15 11.157 0.361 0.221 1.969 1.980 1.970 1.981 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.230 0.213 16 11.137 0.308 0.259 1.955 1.972 1.963 1.972 1.951 0.010 0.009 0.011 0.010 0.011 0.232 0.238 0.235 17 11.147 0.303 0.293 1.979 1.967 1.969 1.982 1.969 0.006 0.007 0.009 0.006 0.004 0.223 0.231 0.199 18 11.145 0.336 0.235 1.956 1.981 1.968 1.977 1.969 0.008 0.006 0.010 0.008 0.009 0.205 0.233 0.243 19 11.146 0.330 0.246 1.949 1.975 1.965 1.976 1.960 0.010 0.009 0.011 0.008 0.011 0.234 0.235 0.229 20 11.151 0.297 0.298 1.971 1.977 1.968 1.971 1.977 0.004 0.007 0.009 0.007 0.006 0.208 0.232 0.219 21 11.146 0.329 0.247 1.949 1.975 1.965 1.976 1.960 0.010 0.009 0.011 0.008 0.010 0.234 0.235 0.229 22 11.153 0.297 0.299 1.971 1.977 1.968 1.971 1.977 0.004 0.007 0.009 0.007 0.006 0.209 0.232 0.220 23 11.130 0.318 0.249 1.955 1.974 1.960 1.973 1.955 0.011 0.009 0.011 0.009 0.011 0.230 0.234 0.231 24 11.162 0.335 0.248 1.964 1.975 1.969 1.978 1.948 0.010 0.008 0.010 0.007 0.009 0.232 0.234 0.235 37 11.209 0.401 0.204 1.977 1.979 1.975 1.978 1.972 0.006 0.005 0.008 0.006 0.006 0.233 0.225 0.235 38 11.179 0.366 0.219 1.973 1.978 1.972 1.980 1.974 0.006 0.006 0.008 0.005 0.007 0.233 0.224 0.229 39 11.170 0.338 0.234 1.976 1.979 1.973 1.979 1.974 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 40 11.192 0.378 0.215 1.974 1.979 1.972 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.231 41 11.169 0.337 0.235 1.976 1.979 1.973 1.979 1.974 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 42 11.192 0.377 0.215 1.973 1.979 1.972 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.231 43 11.200 0.389 0.209 1.974 1.978 1.974 1.979 1.976 0.006 0.005 0.008 0.006 0.006 0.230 0.223 0.236 44 11.185 0.347 0.234 1.975 1.978 1.973 1.978 1.974 0.006 0.006 0.007 0.005 0.006 0.233 0.230 0.233 45 11.186 0.350 0.232 1.975 1.979 1.973 1.978 1.975 0.005 0.005 0.007 0.006 0.006 0.228 0.230 0.238 46 11.168 0.335 0.236 1.975 1.978 1.973 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.231 0.227 0.230 47 11.199 0.388 0.210 1.974 1.978 1.974 1.979 1.976 0.006 0.005 0.008 0.006 0.006 0.230 0.224 0.236 48 11.185 0.347 0.234 1.975 1.978 1.973 1.978 1.974 0.006 0.006 0.007 0.005 0.006 0.233 0.230 0.233 61 11.167 0.329 0.237 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.227 0.232 62 11.175 0.328 0.240 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.233 0.233 63 11.169 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.232 64 11.160 0.318 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.230 0.226 0.232 65 11.170 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.232 66 11.161 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.230 0.226 0.232 67 11.167 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.227 0.229 68 11.178 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.231 0.231 69 11.180 0.347 0.228 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.231 0.230 70 11.171 0.341 0.231 1.976 1.979 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.230 71 11.179 0.347 0.228 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.231 0.230 72 11.171 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.230 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.043 0.505 0.035 0.205 0.232 0.210 0.113 0.073 0.112 0.138 0.103 0.072 0.105 0.140 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 30. Mean atomic displacement = 0.0038 * Maximum dynamic memory allocated = 457 MB siesta: ============================== Begin CG move = 79 ============================== outcoor: Atomic coordinates (fractional): 0.46542366 0.42733854 0.38038081 1 1 O 0.48357886 0.91173217 0.37663399 1 2 O 0.98767394 0.16963363 0.37621236 1 3 O 0.98342397 0.67332304 0.37960729 1 4 O 0.64775322 0.16958798 0.37621741 1 5 O 0.65196036 0.67338126 0.37928849 1 6 O 0.81771014 0.42118031 0.37962327 1 7 O 0.81772083 0.92294364 0.37418465 1 8 O 0.17015055 0.42732449 0.38043389 1 9 O 0.15188011 0.91180768 0.37686725 1 10 O 0.31775583 0.15906735 0.37970073 1 11 O 0.31776266 0.64794158 0.38029313 1 12 O 0.65125569 0.33810426 0.36970575 2 13 Zn 0.65270852 0.83684248 0.36583053 2 14 Zn 0.98413744 0.33810514 0.36972568 2 15 Zn 0.98278966 0.83675649 0.36597473 2 16 Zn 0.31768599 0.30811408 0.36166315 2 17 Zn 0.31763047 0.82857020 0.36802102 2 18 Zn 0.48463339 0.07861094 0.36752463 2 19 Zn 0.50626709 0.59738830 0.36066510 2 20 Zn 0.15077393 0.07837152 0.36754996 2 21 Zn 0.12881210 0.59740941 0.36082878 2 22 Zn 0.81768741 0.09014951 0.36574933 2 23 Zn 0.81779768 0.58814612 0.36969513 2 24 Zn 0.64764464 0.33628571 0.32573608 1 25 O 0.65221463 0.82993120 0.32254267 1 26 O 0.98777521 0.33637616 0.32576163 1 27 O 0.98326079 0.83009747 0.32269384 1 28 O 0.31766895 0.32997234 0.32154417 1 29 O 0.31765901 0.82916067 0.32470605 1 30 O 0.48443066 0.08242249 0.32310775 1 31 O 0.48459640 0.58403775 0.32052540 1 32 O 0.15103114 0.08227761 0.32315130 1 33 O 0.15069922 0.58416166 0.32068442 1 34 O 0.81766500 0.08839531 0.32225789 1 35 O 0.81754471 0.58063857 0.32455577 1 36 O 0.81771185 0.41290165 0.31095366 2 37 Zn 0.81771078 0.92037938 0.30965400 2 38 Zn 0.14976164 0.41342228 0.30886716 2 39 Zn 0.15126742 0.91358972 0.30976624 2 40 Zn 0.48561289 0.41328924 0.30885578 2 41 Zn 0.48410203 0.91360898 0.30978867 2 42 Zn 0.64923029 0.17091214 0.30939916 2 43 Zn 0.65970974 0.66422267 0.30772485 2 44 Zn 0.31772741 0.16056972 0.30775919 2 45 Zn 0.31758906 0.67048249 0.30739583 2 46 Zn 0.98620744 0.17091401 0.30946728 2 47 Zn 0.97564702 0.66453401 0.30786636 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31779432 0.50043790 0.39191722 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 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 -7.3304 D Electric field for dipole correction = 0.000000 0.000000 0.002026 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.2418 -117981.2256 -117981.3013 0.0596 -5.0753 Dipole moment in unit cell = 0.0000 0.0000 -6.3329 D Electric field for dipole correction = 0.000000 0.000000 0.001750 Ry/Bohr/e siesta: 2 -117981.5025 -117981.2399 -117981.3157 0.0922 -5.0873 Dipole moment in unit cell = 0.0000 0.0000 -7.2847 D Electric field for dipole correction = 0.000000 0.000000 0.002013 Ry/Bohr/e siesta: 3 -117981.2417 -117981.2272 -117981.3141 0.0541 -5.0778 Dipole moment in unit cell = 0.0000 0.0000 -7.2767 D Electric field for dipole correction = 0.000000 0.000000 0.002011 Ry/Bohr/e siesta: 4 -117981.2421 -117981.2279 -117981.3037 0.0516 -5.0775 Dipole moment in unit cell = 0.0000 0.0000 -7.3644 D Electric field for dipole correction = 0.000000 0.000000 0.002036 Ry/Bohr/e siesta: 5 -117981.2444 -117981.2330 -117981.3088 0.0240 -5.0595 Dipole moment in unit cell = 0.0000 0.0000 -7.3816 D Electric field for dipole correction = 0.000000 0.000000 0.002040 Ry/Bohr/e siesta: 6 -117981.2448 -117981.2357 -117981.3091 0.0098 -5.0543 Dipole moment in unit cell = 0.0000 0.0000 -7.3103 D Electric field for dipole correction = 0.000000 0.000000 0.002021 Ry/Bohr/e siesta: 7 -117981.2425 -117981.2375 -117981.3110 0.0070 -5.0628 Dipole moment in unit cell = 0.0000 0.0000 -7.2903 D Electric field for dipole correction = 0.000000 0.000000 0.002015 Ry/Bohr/e siesta: 8 -117981.2422 -117981.2380 -117981.3132 0.0038 -5.0658 Dipole moment in unit cell = 0.0000 0.0000 -7.2919 D Electric field for dipole correction = 0.000000 0.000000 0.002015 Ry/Bohr/e siesta: 9 -117981.2421 -117981.2387 -117981.3141 0.0033 -5.0678 Dipole moment in unit cell = 0.0000 0.0000 -7.2781 D Electric field for dipole correction = 0.000000 0.000000 0.002012 Ry/Bohr/e siesta: 10 -117981.2420 -117981.2392 -117981.3141 0.0034 -5.0702 Dipole moment in unit cell = 0.0000 0.0000 -7.2593 D Electric field for dipole correction = 0.000000 0.000000 0.002006 Ry/Bohr/e siesta: 11 -117981.2416 -117981.2397 -117981.3150 0.0013 -5.0739 Dipole moment in unit cell = 0.0000 0.0000 -7.2796 D Electric field for dipole correction = 0.000000 0.000000 0.002012 Ry/Bohr/e siesta: 12 -117981.2414 -117981.2398 -117981.3156 0.0015 -5.0726 Dipole moment in unit cell = 0.0000 0.0000 -7.2868 D Electric field for dipole correction = 0.000000 0.000000 0.002014 Ry/Bohr/e siesta: 13 -117981.2415 -117981.2399 -117981.3155 0.0018 -5.0725 Dipole moment in unit cell = 0.0000 0.0000 -7.2949 D Electric field for dipole correction = 0.000000 0.000000 0.002016 Ry/Bohr/e siesta: 14 -117981.2414 -117981.2401 -117981.3156 0.0006 -5.0719 Dipole moment in unit cell = 0.0000 0.0000 -7.2936 D Electric field for dipole correction = 0.000000 0.000000 0.002016 Ry/Bohr/e siesta: 15 -117981.2415 -117981.2402 -117981.3156 0.0006 -5.0721 Dipole moment in unit cell = 0.0000 0.0000 -7.2917 D Electric field for dipole correction = 0.000000 0.000000 0.002015 Ry/Bohr/e siesta: 16 -117981.2414 -117981.2404 -117981.3158 0.0003 -5.0727 Dipole moment in unit cell = 0.0000 0.0000 -7.2891 D Electric field for dipole correction = 0.000000 0.000000 0.002015 Ry/Bohr/e siesta: E_KS(eV) = -117981.2405 siesta: Atomic forces (eV/Ang): 1 0.035396 -0.019259 -0.014533 2 -0.000089 -0.007285 -0.009565 3 -0.002024 -0.029979 -0.008577 4 -0.027368 -0.007423 0.011273 5 0.007858 -0.014330 -0.004451 6 0.020557 -0.016501 0.020088 7 -0.003026 0.052099 0.033550 8 -0.008233 -0.006649 0.001736 9 -0.050004 -0.027848 -0.018606 10 0.000014 -0.037349 -0.011683 11 -0.012081 -0.018812 -0.007953 12 0.000429 -0.042893 -0.001054 13 -0.002868 0.009933 -0.006385 14 -0.006357 -0.002711 0.025121 15 0.010148 0.014335 -0.013619 16 0.024028 -0.005342 0.008736 17 0.000205 0.018129 -0.045118 18 -0.006851 -0.005718 0.003872 19 0.000066 0.018759 0.008514 20 -0.009451 -0.004159 -0.006995 21 0.007189 0.085074 0.003288 22 0.026176 -0.000818 0.027668 23 0.005194 0.019991 0.007114 24 0.000255 -0.019490 0.002276 25 0.013006 -0.006259 -0.001878 26 -0.001688 -0.023716 -0.006189 27 -0.011097 -0.007642 -0.001990 28 -0.000305 -0.018728 -0.008255 29 -0.001683 0.002160 0.010419 30 -0.000681 0.001079 -0.006534 31 0.002494 -0.008144 0.001117 32 0.001127 0.004223 -0.020430 33 0.003283 -0.002349 0.002774 34 0.004433 -0.003973 -0.019206 35 -0.003006 -0.029893 -0.007260 36 0.013640 -0.011891 0.024585 37 0.001719 -0.015492 0.008421 38 0.007932 0.023493 -0.001125 39 -0.006554 -0.020049 0.014907 40 -0.012363 0.009020 0.006817 41 0.005238 -0.020019 0.022013 42 0.010211 0.008346 0.004008 43 -0.003328 0.025409 -0.010757 44 -0.012473 0.000094 -0.006244 45 -0.011193 0.002342 0.008006 46 0.000668 -0.004634 0.008413 47 0.009011 0.022858 -0.003488 48 0.016841 -0.023309 -0.001356 49 -0.001106 -0.013912 0.758678 50 0.001441 -0.009729 0.254430 51 0.004091 -0.006410 0.120674 52 0.073791 -0.041828 0.381460 53 -0.002762 -0.012166 0.107509 54 -0.074152 -0.048172 0.379333 55 -0.057203 0.121542 0.605417 56 0.050336 -0.018031 0.195823 57 0.052797 0.116119 0.541400 58 -0.052720 -0.026866 0.145074 59 -0.002295 0.022127 0.186960 60 -0.002754 0.043273 0.023435 61 -0.013709 0.035055 0.139602 62 -0.005606 -0.065802 -0.046432 63 0.082173 0.007483 0.064275 64 0.025549 0.005998 0.035630 65 -0.059756 0.004101 0.068341 66 -0.012144 0.004320 0.041897 67 -0.002170 -0.039173 -0.102410 68 0.000385 0.056173 -0.148750 69 -0.058616 -0.065306 -0.105773 70 -0.026772 0.050784 -0.041354 71 0.064398 -0.064588 -0.113265 72 0.029027 0.057739 -0.043310 73 0.001700 0.003684 -0.054082 74 -0.000637 0.014079 -0.022014 75 -0.005947 0.003302 -0.033479 76 -0.000996 0.013177 0.003632 77 0.008687 0.002778 -0.036969 78 0.006482 0.011068 -0.006082 79 0.000272 0.006862 0.025003 80 0.000213 -0.011981 0.011856 81 0.008270 0.014697 -0.009752 82 0.005693 -0.012322 0.012871 83 -0.005811 0.015038 -0.004777 84 -0.004378 -0.014846 0.019800 85 -0.005721 0.035586 0.100435 86 -0.004740 0.038250 0.080096 87 -0.001808 0.034634 0.091677 88 -0.003791 0.042045 0.080310 89 0.005408 0.033958 0.108121 90 0.005548 0.037774 0.085802 91 -0.008918 -0.025572 -0.102407 92 -0.001250 -0.013098 -0.108285 93 0.000340 -0.026624 -0.098284 94 0.000968 -0.009299 -0.103782 95 0.007650 -0.028379 -0.110502 96 -0.000239 -0.007807 -0.104964 97 0.000181 0.023625 0.155919 98 0.001039 0.019707 0.159597 99 0.001465 0.022809 0.152477 100 0.001564 0.020989 0.158326 101 -0.001104 0.021627 0.152077 102 -0.000956 0.020348 0.158793 103 0.002125 -0.015389 0.012887 104 0.002166 -0.020763 0.014977 105 -0.003112 -0.014966 0.014811 106 -0.001455 -0.018973 0.013516 107 0.001347 -0.013933 0.015964 108 0.000485 -0.018177 0.017192 109 0.001650 -0.170429 -0.168459 110 0.000986 -0.169311 -0.172045 111 -0.001647 -0.169444 -0.168807 112 -0.001005 -0.168695 -0.171575 113 -0.001075 -0.168365 -0.168480 114 -0.000913 -0.170591 -0.171021 115 -0.001903 0.068008 -0.202130 116 -0.001880 0.071401 -0.203431 117 0.001110 0.067614 -0.200865 118 -0.000032 0.069643 -0.204358 119 0.000493 0.065803 -0.204837 120 0.000039 0.071014 -0.203271 121 -0.000622 0.067692 -0.341798 122 -0.000461 0.066254 -0.338718 123 0.000023 0.068573 -0.336786 124 0.000268 0.067270 -0.335591 125 0.000454 0.067055 -0.349709 126 0.000401 0.064930 -0.350044 127 -0.000086 -0.029933 -0.205647 128 -0.000028 -0.030627 -0.207883 129 0.000040 -0.030817 -0.210623 130 -0.000043 -0.031109 -0.210069 131 0.000060 -0.028809 -0.197344 132 0.000002 -0.029008 -0.196272 133 0.012568 0.096526 0.005267 ---------------------------------------- Tot 0.065754 -0.134036 -1.193623 ---------------------------------------- Max 0.758678 Res 0.098308 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.096526 constrained Stress-tensor-Voigt (kbar): -19.33 -18.74 -8.99 0.02 -0.45 -0.00 (Free)E + p*V (eV/cell) -117929.4102 Target enthalpy (eV/cell) -117981.3160 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.761 1.816 -0.021 1.737 1.745 1.737 -0.096 -0.084 -0.102 0.007 0.004 0.003 0.006 0.008 2 6.748 1.847 -0.027 1.662 1.903 1.623 -0.078 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 3 6.741 1.846 -0.026 1.644 1.897 1.641 -0.074 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 4 6.751 1.863 -0.033 1.633 1.868 1.672 -0.077 -0.133 -0.074 0.006 0.007 0.006 0.007 0.006 5 6.741 1.846 -0.026 1.644 1.898 1.640 -0.074 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 6 6.753 1.862 -0.033 1.634 1.871 1.672 -0.077 -0.133 -0.074 0.006 0.007 0.005 0.007 0.006 7 6.759 1.846 -0.028 1.626 1.926 1.655 -0.075 -0.143 -0.075 0.007 0.006 0.004 0.006 0.006 8 6.739 1.847 -0.025 1.635 1.888 1.651 -0.076 -0.134 -0.076 0.007 0.006 0.004 0.006 0.007 9 6.761 1.816 -0.021 1.737 1.745 1.738 -0.096 -0.084 -0.102 0.007 0.004 0.003 0.006 0.008 10 6.747 1.847 -0.027 1.662 1.902 1.623 -0.077 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.746 1.865 -0.033 1.661 1.873 1.631 -0.071 -0.133 -0.078 0.006 0.006 0.005 0.007 0.007 12 6.768 1.817 -0.023 1.744 1.744 1.742 -0.106 -0.085 -0.095 0.008 0.007 0.004 0.004 0.006 25 6.793 1.859 -0.040 1.759 1.739 1.746 -0.101 -0.105 -0.097 0.006 0.007 0.006 0.007 0.006 26 6.795 1.859 -0.040 1.747 1.754 1.749 -0.100 -0.107 -0.100 0.006 0.008 0.005 0.008 0.007 27 6.793 1.859 -0.040 1.759 1.739 1.746 -0.101 -0.105 -0.097 0.006 0.007 0.006 0.007 0.006 28 6.795 1.859 -0.040 1.747 1.754 1.749 -0.100 -0.107 -0.100 0.006 0.008 0.005 0.008 0.007 29 6.830 1.859 -0.046 1.784 1.746 1.771 -0.111 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.797 1.858 -0.040 1.757 1.739 1.755 -0.099 -0.105 -0.102 0.006 0.007 0.006 0.008 0.006 31 6.788 1.859 -0.039 1.746 1.751 1.740 -0.099 -0.107 -0.096 0.006 0.007 0.005 0.007 0.006 32 6.822 1.860 -0.045 1.774 1.739 1.774 -0.107 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.788 1.859 -0.039 1.746 1.751 1.740 -0.099 -0.107 -0.096 0.006 0.007 0.005 0.007 0.006 34 6.821 1.860 -0.045 1.774 1.738 1.774 -0.107 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 35 6.801 1.860 -0.042 1.748 1.754 1.755 -0.099 -0.108 -0.100 0.007 0.008 0.005 0.008 0.006 36 6.789 1.861 -0.040 1.735 1.754 1.745 -0.097 -0.107 -0.096 0.006 0.008 0.006 0.007 0.006 49 6.808 1.855 -0.040 1.757 1.752 1.758 -0.101 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 50 6.819 1.855 -0.041 1.769 1.752 1.763 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.828 1.854 -0.042 1.771 1.759 1.768 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.817 1.855 -0.041 1.767 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.829 1.854 -0.042 1.772 1.760 1.768 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.817 1.855 -0.041 1.767 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.811 1.856 -0.041 1.756 1.756 1.760 -0.101 -0.108 -0.101 0.007 0.008 0.006 0.008 0.007 56 6.825 1.856 -0.043 1.766 1.761 1.766 -0.105 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 57 6.811 1.856 -0.041 1.757 1.755 1.760 -0.101 -0.107 -0.101 0.007 0.008 0.006 0.008 0.007 58 6.824 1.856 -0.043 1.766 1.760 1.766 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.825 1.856 -0.043 1.766 1.761 1.765 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.831 1.855 -0.043 1.768 1.763 1.772 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.765 1.749 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.157 0.361 0.220 1.969 1.980 1.970 1.981 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.230 0.213 14 11.136 0.307 0.260 1.955 1.972 1.963 1.972 1.951 0.010 0.009 0.011 0.010 0.011 0.232 0.238 0.235 15 11.157 0.361 0.221 1.969 1.980 1.970 1.981 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.230 0.213 16 11.137 0.308 0.260 1.955 1.972 1.963 1.972 1.952 0.010 0.009 0.011 0.010 0.011 0.232 0.238 0.235 17 11.147 0.303 0.292 1.979 1.967 1.969 1.982 1.969 0.006 0.007 0.009 0.006 0.004 0.223 0.231 0.199 18 11.144 0.336 0.234 1.956 1.981 1.968 1.977 1.969 0.008 0.006 0.010 0.008 0.009 0.205 0.233 0.243 19 11.146 0.329 0.247 1.949 1.975 1.965 1.976 1.960 0.010 0.009 0.011 0.008 0.011 0.234 0.235 0.229 20 11.151 0.297 0.298 1.971 1.977 1.968 1.971 1.977 0.004 0.007 0.009 0.007 0.006 0.208 0.231 0.220 21 11.147 0.329 0.247 1.949 1.974 1.965 1.976 1.960 0.010 0.009 0.011 0.008 0.010 0.234 0.235 0.229 22 11.152 0.297 0.299 1.971 1.977 1.968 1.971 1.977 0.004 0.007 0.009 0.007 0.006 0.209 0.232 0.220 23 11.130 0.318 0.249 1.955 1.974 1.960 1.973 1.955 0.011 0.009 0.011 0.009 0.011 0.230 0.234 0.231 24 11.164 0.337 0.247 1.964 1.976 1.969 1.979 1.949 0.009 0.008 0.010 0.007 0.009 0.233 0.233 0.235 37 11.210 0.400 0.205 1.977 1.979 1.975 1.978 1.972 0.006 0.005 0.008 0.006 0.006 0.233 0.226 0.235 38 11.178 0.365 0.219 1.973 1.978 1.972 1.980 1.974 0.006 0.006 0.008 0.005 0.006 0.233 0.224 0.229 39 11.170 0.338 0.234 1.976 1.979 1.973 1.979 1.974 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 40 11.192 0.378 0.214 1.974 1.979 1.972 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.231 41 11.169 0.336 0.235 1.976 1.979 1.973 1.979 1.974 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 42 11.192 0.378 0.214 1.974 1.979 1.972 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.231 43 11.200 0.389 0.209 1.974 1.978 1.974 1.979 1.976 0.006 0.005 0.008 0.005 0.006 0.230 0.223 0.236 44 11.186 0.348 0.234 1.975 1.978 1.973 1.978 1.974 0.006 0.006 0.007 0.005 0.006 0.233 0.230 0.233 45 11.186 0.351 0.231 1.975 1.979 1.973 1.978 1.975 0.005 0.005 0.007 0.006 0.006 0.228 0.230 0.238 46 11.168 0.335 0.236 1.975 1.978 1.973 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.231 0.227 0.230 47 11.199 0.388 0.210 1.974 1.978 1.974 1.979 1.976 0.006 0.005 0.008 0.005 0.006 0.230 0.224 0.236 48 11.186 0.347 0.234 1.975 1.978 1.973 1.978 1.974 0.006 0.006 0.007 0.005 0.006 0.234 0.230 0.233 61 11.167 0.329 0.237 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.227 0.232 62 11.176 0.328 0.241 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.233 0.233 63 11.169 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.232 64 11.160 0.318 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.226 0.232 65 11.170 0.328 0.238 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 66 11.161 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.227 0.232 67 11.167 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.227 0.229 68 11.178 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.231 0.231 69 11.179 0.347 0.228 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.231 0.230 70 11.171 0.341 0.231 1.976 1.979 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.230 71 11.179 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.231 0.230 72 11.171 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.230 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.229 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.041 0.504 0.035 0.205 0.232 0.210 0.113 0.073 0.111 0.138 0.103 0.071 0.105 0.140 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 460 MB siesta: ============================== Begin CG move = 80 ============================== outcoor: Atomic coordinates (fractional): 0.46544885 0.42733521 0.38038191 1 1 O 0.48355829 0.91170991 0.37664037 1 2 O 0.98768526 0.16960964 0.37621381 1 3 O 0.98335091 0.67328182 0.37959728 1 4 O 0.64775022 0.16957380 0.37621776 1 5 O 0.65204127 0.67337710 0.37927488 1 6 O 0.81771647 0.42125764 0.37959538 1 7 O 0.81773495 0.92292294 0.37418966 1 8 O 0.17010951 0.42730247 0.38043493 1 9 O 0.15189336 0.91177286 0.37687459 1 10 O 0.31772890 0.15904753 0.37969843 1 11 O 0.31776868 0.64791849 0.38029928 1 12 O 0.65127179 0.33810142 0.36969580 2 13 Zn 0.65269443 0.83686169 0.36583895 2 14 Zn 0.98414595 0.33810700 0.36971384 2 15 Zn 0.98282883 0.83674291 0.36598480 2 16 Zn 0.31768658 0.30813022 0.36166264 2 17 Zn 0.31762132 0.82855855 0.36802390 2 18 Zn 0.48461848 0.07861678 0.36753303 2 19 Zn 0.50627251 0.59737591 0.36067795 2 20 Zn 0.15078272 0.07841601 0.36754953 2 21 Zn 0.12883755 0.59739863 0.36083902 2 22 Zn 0.81770011 0.09016807 0.36576681 2 23 Zn 0.81779504 0.58813697 0.36967985 2 24 Zn 0.64761354 0.33626344 0.32573760 1 25 O 0.65225999 0.82996855 0.32252943 1 26 O 0.98782841 0.33635559 0.32576618 1 27 O 0.98320256 0.83014411 0.32269333 1 28 O 0.31764653 0.32994240 0.32155597 1 29 O 0.31765659 0.82918476 0.32470860 1 30 O 0.48439164 0.08239112 0.32310569 1 31 O 0.48454220 0.58404762 0.32053289 1 32 O 0.15107565 0.08224167 0.32315079 1 33 O 0.15069479 0.58417690 0.32068597 1 34 O 0.81766654 0.08851519 0.32227265 1 35 O 0.81752447 0.58067308 0.32452917 1 36 O 0.81771648 0.41288143 0.31097470 2 37 Zn 0.81772337 0.92050519 0.30965845 2 38 Zn 0.14978434 0.41341945 0.30887245 2 39 Zn 0.15124139 0.91358142 0.30977458 2 40 Zn 0.48558153 0.41327593 0.30886441 2 41 Zn 0.48411804 0.91361491 0.30978998 2 42 Zn 0.64916269 0.17092823 0.30939389 2 43 Zn 0.65962126 0.66427601 0.30771994 2 44 Zn 0.31771627 0.16056782 0.30774808 2 45 Zn 0.31756792 0.67049947 0.30739977 2 46 Zn 0.98628532 0.17093736 0.30946458 2 47 Zn 0.97567589 0.66459142 0.30787035 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31779309 0.50047590 0.39191954 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 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 -7.2772 D Electric field for dipole correction = 0.000000 0.000000 0.002011 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.2416 -117981.2438 -117981.3194 0.0141 -5.0722 Dipole moment in unit cell = 0.0000 0.0000 -7.5270 D Electric field for dipole correction = 0.000000 0.000000 0.002080 Ry/Bohr/e siesta: 2 -117981.2524 -117981.2382 -117981.3138 0.0882 -5.0447 Dipole moment in unit cell = 0.0000 0.0000 -7.2919 D Electric field for dipole correction = 0.000000 0.000000 0.002015 Ry/Bohr/e siesta: 3 -117981.2415 -117981.2435 -117981.3186 0.0131 -5.0710 Dipole moment in unit cell = 0.0000 0.0000 -7.2904 D Electric field for dipole correction = 0.000000 0.000000 0.002015 Ry/Bohr/e siesta: 4 -117981.2415 -117981.2434 -117981.3189 0.0127 -5.0713 Dipole moment in unit cell = 0.0000 0.0000 -7.2679 D Electric field for dipole correction = 0.000000 0.000000 0.002009 Ry/Bohr/e siesta: 5 -117981.2411 -117981.2428 -117981.3183 0.0074 -5.0746 Dipole moment in unit cell = 0.0000 0.0000 -7.2884 D Electric field for dipole correction = 0.000000 0.000000 0.002015 Ry/Bohr/e siesta: 6 -117981.2414 -117981.2416 -117981.3178 0.0020 -5.0733 Dipole moment in unit cell = 0.0000 0.0000 -7.2777 D Electric field for dipole correction = 0.000000 0.000000 0.002012 Ry/Bohr/e siesta: 7 -117981.2414 -117981.2416 -117981.3172 0.0018 -5.0744 Dipole moment in unit cell = 0.0000 0.0000 -7.2836 D Electric field for dipole correction = 0.000000 0.000000 0.002013 Ry/Bohr/e siesta: 8 -117981.2413 -117981.2415 -117981.3172 0.0005 -5.0736 Dipole moment in unit cell = 0.0000 0.0000 -7.2899 D Electric field for dipole correction = 0.000000 0.000000 0.002015 Ry/Bohr/e siesta: 9 -117981.2413 -117981.2413 -117981.3170 0.0005 -5.0726 Dipole moment in unit cell = 0.0000 0.0000 -7.2918 D Electric field for dipole correction = 0.000000 0.000000 0.002015 Ry/Bohr/e siesta: E_KS(eV) = -117981.2413 siesta: Atomic forces (eV/Ang): 1 0.027002 -0.015339 -0.012086 2 0.001177 -0.003876 -0.009467 3 -0.003060 -0.022640 -0.007055 4 -0.018923 -0.004213 0.012220 5 0.007093 -0.010682 -0.003641 6 0.011823 -0.013342 0.020914 7 -0.002962 0.036450 0.035132 8 -0.007800 -0.004503 -0.000056 9 -0.037972 -0.021001 -0.014818 10 -0.000511 -0.026552 -0.011775 11 -0.007819 -0.012715 -0.007257 12 -0.000207 -0.031925 -0.003045 13 -0.003593 0.007538 -0.000706 14 -0.004916 -0.002295 0.018764 15 0.008400 0.010124 -0.006468 16 0.018844 -0.002268 0.005797 17 0.000453 0.014758 -0.035961 18 -0.004989 -0.003940 0.001782 19 0.001396 0.015053 0.005540 20 -0.010142 -0.005075 -0.008730 21 0.005678 0.067872 0.003335 22 0.016849 0.001910 0.010819 23 0.002751 0.014057 0.000103 24 0.000612 -0.014790 0.000108 25 0.013158 -0.003747 -0.002105 26 -0.002970 -0.023201 -0.001029 27 -0.013073 -0.005335 -0.002857 28 0.002374 -0.019510 -0.005970 29 0.000382 0.004181 0.003439 30 -0.000215 -0.000802 -0.006192 31 0.004679 -0.004171 0.002182 32 0.004355 0.002004 -0.018224 33 0.000037 0.001025 0.003519 34 0.004292 -0.005505 -0.015980 35 -0.003129 -0.032817 -0.010315 36 0.012580 -0.012826 0.025515 37 0.001671 -0.011437 -0.017384 38 0.005696 0.013665 -0.001793 39 -0.007496 -0.015812 0.012236 40 -0.007381 0.006901 0.001580 41 0.006668 -0.015452 0.019238 42 0.007719 0.005503 0.003675 43 0.006140 0.016824 -0.004963 44 -0.002881 -0.005358 -0.001665 45 -0.008548 0.003102 0.013703 46 0.001826 -0.004665 0.005511 47 -0.001039 0.017914 -0.004476 48 0.013961 -0.021719 -0.002964 49 -0.001122 -0.015150 0.760291 50 0.001487 -0.008872 0.254824 51 0.004706 -0.007030 0.122586 52 0.074166 -0.041339 0.382505 53 -0.003364 -0.012790 0.110583 54 -0.074640 -0.047688 0.378439 55 -0.057648 0.121573 0.604647 56 0.049724 -0.017753 0.193117 57 0.053340 0.116170 0.541177 58 -0.052476 -0.026469 0.144765 59 -0.002366 0.022521 0.184212 60 -0.002669 0.043140 0.024346 61 -0.013633 0.034442 0.139642 62 -0.005195 -0.066577 -0.044402 63 0.082619 0.006311 0.063794 64 0.025568 0.006205 0.036057 65 -0.060291 0.002673 0.068023 66 -0.012757 0.004911 0.042531 67 -0.002127 -0.037986 -0.102693 68 0.000144 0.056268 -0.148069 69 -0.059997 -0.063940 -0.105031 70 -0.026692 0.050487 -0.040630 71 0.065721 -0.063159 -0.112422 72 0.029205 0.057835 -0.042840 73 0.001722 0.004009 -0.054051 74 -0.000714 0.014098 -0.022834 75 -0.006037 0.003515 -0.033328 76 -0.001203 0.013036 0.003310 77 0.008795 0.003015 -0.036879 78 0.006679 0.010908 -0.006484 79 0.000284 0.006644 0.025071 80 0.000206 -0.011933 0.011503 81 0.008506 0.014389 -0.010144 82 0.005744 -0.012072 0.012293 83 -0.006056 0.014751 -0.005158 84 -0.004446 -0.014640 0.019374 85 -0.005792 0.035741 0.100393 86 -0.004823 0.038225 0.080449 87 -0.001826 0.034708 0.091542 88 -0.003814 0.042008 0.080451 89 0.005505 0.034110 0.108074 90 0.005660 0.037707 0.086074 91 -0.009042 -0.025448 -0.102324 92 -0.001302 -0.013291 -0.108168 93 0.000348 -0.026500 -0.097978 94 0.001019 -0.009481 -0.103663 95 0.007771 -0.028278 -0.110431 96 -0.000236 -0.007996 -0.104868 97 0.000194 0.023614 0.156008 98 0.001037 0.019723 0.159560 99 0.001493 0.022773 0.152517 100 0.001593 0.020985 0.158248 101 -0.001125 0.021591 0.152133 102 -0.000999 0.020359 0.158735 103 0.002119 -0.015400 0.012835 104 0.002155 -0.020688 0.014969 105 -0.003138 -0.014966 0.014788 106 -0.001438 -0.018898 0.013528 107 0.001400 -0.013934 0.015927 108 0.000496 -0.018105 0.017201 109 0.001669 -0.170446 -0.168404 110 0.000998 -0.169287 -0.171920 111 -0.001668 -0.169467 -0.168751 112 -0.001020 -0.168672 -0.171445 113 -0.001067 -0.168392 -0.168407 114 -0.000911 -0.170578 -0.170877 115 -0.001915 0.068034 -0.202029 116 -0.001888 0.071344 -0.203315 117 0.001128 0.067642 -0.200765 118 -0.000015 0.069588 -0.204258 119 0.000491 0.065836 -0.204757 120 0.000034 0.070962 -0.203178 121 -0.000608 0.067597 -0.342176 122 -0.000473 0.066184 -0.339103 123 0.000015 0.068475 -0.337161 124 0.000259 0.067196 -0.335993 125 0.000465 0.066971 -0.350078 126 0.000408 0.064859 -0.350437 127 -0.000087 -0.029871 -0.205172 128 -0.000029 -0.030560 -0.207411 129 0.000040 -0.030756 -0.210149 130 -0.000043 -0.031043 -0.209598 131 0.000061 -0.028747 -0.196870 132 0.000002 -0.028941 -0.195801 133 0.009599 0.071495 0.006143 ---------------------------------------- Tot 0.065868 -0.151150 -1.219653 ---------------------------------------- Max 0.760291 Res 0.098062 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.071495 constrained Stress-tensor-Voigt (kbar): -19.34 -18.75 -8.97 0.02 -0.44 -0.00 (Free)E + p*V (eV/cell) -117929.4077 Target enthalpy (eV/cell) -117981.3169 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.761 1.816 -0.021 1.737 1.745 1.737 -0.096 -0.084 -0.102 0.007 0.004 0.003 0.006 0.008 2 6.748 1.847 -0.027 1.662 1.903 1.623 -0.078 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 3 6.741 1.846 -0.026 1.644 1.898 1.641 -0.074 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 4 6.751 1.863 -0.033 1.633 1.869 1.671 -0.077 -0.133 -0.074 0.006 0.007 0.006 0.007 0.006 5 6.741 1.846 -0.026 1.644 1.898 1.640 -0.074 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 6 6.753 1.862 -0.033 1.634 1.871 1.672 -0.077 -0.133 -0.074 0.006 0.007 0.005 0.007 0.006 7 6.759 1.846 -0.028 1.626 1.926 1.655 -0.075 -0.143 -0.075 0.007 0.006 0.004 0.006 0.006 8 6.739 1.847 -0.025 1.635 1.888 1.651 -0.076 -0.134 -0.076 0.007 0.006 0.004 0.006 0.007 9 6.761 1.816 -0.021 1.737 1.745 1.737 -0.096 -0.084 -0.102 0.007 0.004 0.004 0.006 0.008 10 6.747 1.847 -0.027 1.662 1.902 1.623 -0.077 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.746 1.865 -0.033 1.661 1.873 1.631 -0.071 -0.133 -0.078 0.006 0.006 0.005 0.007 0.007 12 6.768 1.817 -0.023 1.744 1.744 1.742 -0.106 -0.085 -0.095 0.008 0.007 0.004 0.004 0.006 25 6.793 1.859 -0.040 1.760 1.739 1.746 -0.101 -0.105 -0.097 0.006 0.007 0.006 0.007 0.006 26 6.795 1.859 -0.040 1.747 1.754 1.749 -0.100 -0.107 -0.100 0.006 0.008 0.005 0.008 0.007 27 6.793 1.859 -0.040 1.759 1.739 1.746 -0.101 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.795 1.859 -0.040 1.747 1.754 1.749 -0.100 -0.107 -0.100 0.006 0.008 0.005 0.008 0.007 29 6.830 1.859 -0.046 1.784 1.746 1.771 -0.111 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.797 1.858 -0.040 1.757 1.739 1.755 -0.099 -0.105 -0.102 0.006 0.007 0.006 0.008 0.006 31 6.788 1.859 -0.039 1.746 1.751 1.740 -0.099 -0.107 -0.096 0.006 0.007 0.005 0.007 0.006 32 6.822 1.860 -0.045 1.774 1.739 1.774 -0.107 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.788 1.859 -0.039 1.746 1.751 1.740 -0.099 -0.107 -0.096 0.006 0.007 0.005 0.007 0.006 34 6.821 1.860 -0.045 1.774 1.739 1.774 -0.107 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 35 6.801 1.860 -0.042 1.748 1.754 1.754 -0.099 -0.108 -0.100 0.007 0.008 0.005 0.008 0.006 36 6.789 1.861 -0.040 1.735 1.755 1.745 -0.097 -0.107 -0.096 0.006 0.008 0.006 0.007 0.006 49 6.808 1.855 -0.040 1.757 1.752 1.758 -0.101 -0.105 -0.101 0.007 0.007 0.006 0.007 0.006 50 6.819 1.855 -0.042 1.769 1.752 1.763 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.828 1.854 -0.042 1.771 1.759 1.768 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.817 1.855 -0.041 1.767 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.829 1.854 -0.042 1.772 1.759 1.768 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.817 1.855 -0.041 1.767 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.811 1.856 -0.041 1.756 1.756 1.760 -0.101 -0.108 -0.101 0.007 0.008 0.006 0.008 0.007 56 6.825 1.856 -0.043 1.766 1.761 1.766 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.811 1.856 -0.041 1.757 1.755 1.760 -0.101 -0.107 -0.101 0.007 0.008 0.006 0.008 0.007 58 6.824 1.856 -0.043 1.766 1.760 1.766 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.825 1.856 -0.043 1.767 1.761 1.766 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.831 1.855 -0.043 1.768 1.763 1.772 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.765 1.749 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.157 0.361 0.220 1.969 1.980 1.970 1.981 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.230 0.213 14 11.136 0.307 0.260 1.955 1.973 1.963 1.972 1.951 0.010 0.009 0.011 0.010 0.011 0.232 0.238 0.235 15 11.157 0.361 0.221 1.969 1.980 1.970 1.981 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.230 0.213 16 11.137 0.308 0.260 1.955 1.972 1.963 1.972 1.951 0.010 0.009 0.011 0.010 0.011 0.232 0.238 0.235 17 11.147 0.303 0.292 1.979 1.967 1.969 1.982 1.969 0.006 0.007 0.009 0.006 0.004 0.223 0.231 0.199 18 11.144 0.336 0.234 1.956 1.981 1.968 1.977 1.969 0.008 0.006 0.010 0.008 0.009 0.205 0.233 0.243 19 11.146 0.329 0.247 1.949 1.975 1.965 1.976 1.960 0.010 0.009 0.011 0.008 0.011 0.234 0.235 0.229 20 11.151 0.297 0.298 1.971 1.977 1.968 1.971 1.977 0.004 0.007 0.009 0.007 0.006 0.208 0.232 0.220 21 11.147 0.329 0.247 1.949 1.974 1.965 1.976 1.960 0.010 0.009 0.011 0.008 0.011 0.234 0.235 0.229 22 11.152 0.297 0.299 1.971 1.977 1.968 1.971 1.977 0.004 0.007 0.009 0.007 0.006 0.209 0.232 0.220 23 11.130 0.318 0.249 1.955 1.974 1.960 1.973 1.955 0.011 0.009 0.011 0.009 0.011 0.230 0.234 0.231 24 11.163 0.337 0.247 1.964 1.976 1.969 1.978 1.948 0.010 0.008 0.010 0.007 0.009 0.232 0.233 0.235 37 11.210 0.400 0.205 1.977 1.979 1.975 1.978 1.972 0.006 0.005 0.008 0.006 0.006 0.233 0.226 0.235 38 11.178 0.365 0.219 1.973 1.978 1.972 1.980 1.974 0.006 0.006 0.008 0.005 0.006 0.233 0.224 0.229 39 11.170 0.338 0.234 1.976 1.979 1.973 1.979 1.974 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 40 11.192 0.378 0.214 1.974 1.979 1.972 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.231 41 11.169 0.336 0.235 1.976 1.979 1.973 1.979 1.974 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 42 11.192 0.378 0.214 1.974 1.979 1.972 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.231 43 11.200 0.389 0.209 1.974 1.978 1.974 1.979 1.976 0.006 0.005 0.008 0.005 0.006 0.230 0.223 0.236 44 11.186 0.348 0.234 1.975 1.978 1.973 1.978 1.974 0.006 0.006 0.007 0.005 0.006 0.233 0.230 0.233 45 11.186 0.351 0.231 1.975 1.979 1.973 1.978 1.975 0.005 0.005 0.007 0.006 0.006 0.228 0.230 0.238 46 11.168 0.335 0.236 1.975 1.978 1.973 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.231 0.227 0.230 47 11.199 0.388 0.210 1.974 1.978 1.974 1.979 1.976 0.006 0.005 0.008 0.005 0.006 0.230 0.224 0.236 48 11.186 0.347 0.234 1.975 1.978 1.973 1.978 1.974 0.006 0.006 0.007 0.005 0.006 0.233 0.230 0.233 61 11.167 0.329 0.237 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.227 0.232 62 11.176 0.328 0.241 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.233 0.233 63 11.169 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.232 64 11.160 0.318 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.226 0.232 65 11.170 0.328 0.238 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.232 66 11.161 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.227 0.232 67 11.167 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.227 0.229 68 11.178 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.231 0.231 69 11.180 0.347 0.228 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.231 0.230 70 11.171 0.341 0.231 1.976 1.979 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.230 71 11.179 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.231 0.230 72 11.171 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.230 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.229 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.041 0.504 0.035 0.205 0.232 0.210 0.113 0.073 0.111 0.138 0.103 0.071 0.105 0.140 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 31. Mean atomic displacement = 0.0030 * Maximum dynamic memory allocated = 461 MB siesta: ============================== Begin CG move = 81 ============================== outcoor: Atomic coordinates (fractional): 0.46557589 0.42724812 0.38036125 1 1 O 0.48362264 0.91174603 0.37660921 1 2 O 0.98763238 0.16953285 0.37619956 1 3 O 0.98341224 0.67336730 0.37964230 1 4 O 0.64780969 0.16954533 0.37621148 1 5 O 0.65190724 0.67330477 0.37934237 1 6 O 0.81767787 0.42127619 0.37972243 1 7 O 0.81764019 0.92295090 0.37417597 1 8 O 0.16994612 0.42723062 0.38041046 1 9 O 0.15185368 0.91170096 0.37683745 1 10 O 0.31774540 0.15902162 0.37969406 1 11 O 0.31775084 0.64778109 0.38027814 1 12 O 0.65120211 0.33815638 0.36972177 2 13 Zn 0.65269709 0.83679515 0.36584352 2 14 Zn 0.98418363 0.33816540 0.36973652 2 15 Zn 0.98285890 0.83676556 0.36596593 2 16 Zn 0.31768825 0.30817891 0.36161148 2 17 Zn 0.31761006 0.82856548 0.36801867 2 18 Zn 0.48466905 0.07869527 0.36751832 2 19 Zn 0.50618441 0.59737773 0.36063031 2 20 Zn 0.15079995 0.07872060 0.36755557 2 21 Zn 0.12889042 0.59743986 0.36082704 2 22 Zn 0.81768554 0.09020580 0.36571950 2 23 Zn 0.81780663 0.58806912 0.36972149 2 24 Zn 0.64779315 0.33630040 0.32573039 1 25 O 0.65211539 0.82972177 0.32256387 1 26 O 0.98758942 0.33637799 0.32574965 1 27 O 0.98337778 0.82989526 0.32268600 1 28 O 0.31771013 0.33004985 0.32152897 1 29 O 0.31766159 0.82911436 0.32469264 1 30 O 0.48453139 0.08245013 0.32311447 1 31 O 0.48472081 0.58403339 0.32048593 1 32 O 0.15095512 0.08234562 0.32315732 1 33 O 0.15073787 0.58410104 0.32065840 1 34 O 0.81763971 0.08798417 0.32221751 1 35 O 0.81767045 0.58049904 0.32463863 1 36 O 0.81771600 0.41286462 0.31089220 2 37 Zn 0.81773040 0.92024939 0.30964375 2 38 Zn 0.14966848 0.41332804 0.30887595 2 39 Zn 0.15125861 0.91364721 0.30975424 2 40 Zn 0.48571489 0.41321521 0.30886910 2 41 Zn 0.48413044 0.91363330 0.30979179 2 42 Zn 0.64939059 0.17099001 0.30940094 2 43 Zn 0.65984056 0.66409767 0.30773083 2 44 Zn 0.31768465 0.16059242 0.30779826 2 45 Zn 0.31763850 0.67042415 0.30739713 2 46 Zn 0.98606645 0.17098627 0.30946536 2 47 Zn 0.97569858 0.66429949 0.30785518 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31786589 0.50082083 0.39192222 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 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 -7.2530 D Electric field for dipole correction = 0.000000 0.000000 0.002005 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.2429 -117981.2236 -117981.2992 0.0199 -5.0757 Dipole moment in unit cell = 0.0000 0.0000 -8.0148 D Electric field for dipole correction = 0.000000 0.000000 0.002215 Ry/Bohr/e siesta: 2 -117981.4015 -117981.2273 -117981.3030 0.8155 -4.9246 Dipole moment in unit cell = 0.0000 0.0000 -7.2765 D Electric field for dipole correction = 0.000000 0.000000 0.002011 Ry/Bohr/e siesta: 3 -117981.2426 -117981.2240 -117981.2925 0.0192 -5.0735 Dipole moment in unit cell = 0.0000 0.0000 -7.2895 D Electric field for dipole correction = 0.000000 0.000000 0.002015 Ry/Bohr/e siesta: 4 -117981.2425 -117981.2245 -117981.2999 0.0186 -5.0722 Dipole moment in unit cell = 0.0000 0.0000 -7.2767 D Electric field for dipole correction = 0.000000 0.000000 0.002011 Ry/Bohr/e siesta: 5 -117981.2421 -117981.2267 -117981.3020 0.0165 -5.0733 Dipole moment in unit cell = 0.0000 0.0000 -7.2832 D Electric field for dipole correction = 0.000000 0.000000 0.002013 Ry/Bohr/e siesta: 6 -117981.2420 -117981.2299 -117981.3057 0.0130 -5.0723 Dipole moment in unit cell = 0.0000 0.0000 -7.3094 D Electric field for dipole correction = 0.000000 0.000000 0.002020 Ry/Bohr/e siesta: 7 -117981.2425 -117981.2348 -117981.3106 0.0073 -5.0694 Dipole moment in unit cell = 0.0000 0.0000 -7.3034 D Electric field for dipole correction = 0.000000 0.000000 0.002019 Ry/Bohr/e siesta: 8 -117981.2423 -117981.2377 -117981.3128 0.0042 -5.0705 Dipole moment in unit cell = 0.0000 0.0000 -7.2849 D Electric field for dipole correction = 0.000000 0.000000 0.002014 Ry/Bohr/e siesta: 9 -117981.2421 -117981.2388 -117981.3141 0.0046 -5.0727 Dipole moment in unit cell = 0.0000 0.0000 -7.2828 D Electric field for dipole correction = 0.000000 0.000000 0.002013 Ry/Bohr/e siesta: 10 -117981.2421 -117981.2404 -117981.3160 0.0015 -5.0730 Dipole moment in unit cell = 0.0000 0.0000 -7.2845 D Electric field for dipole correction = 0.000000 0.000000 0.002013 Ry/Bohr/e siesta: 11 -117981.2421 -117981.2406 -117981.3161 0.0013 -5.0727 Dipole moment in unit cell = 0.0000 0.0000 -7.2799 D Electric field for dipole correction = 0.000000 0.000000 0.002012 Ry/Bohr/e siesta: 12 -117981.2422 -117981.2414 -117981.3169 0.0006 -5.0728 Dipole moment in unit cell = 0.0000 0.0000 -7.2846 D Electric field for dipole correction = 0.000000 0.000000 0.002013 Ry/Bohr/e siesta: 13 -117981.2422 -117981.2418 -117981.3173 0.0004 -5.0720 Dipole moment in unit cell = 0.0000 0.0000 -7.2859 D Electric field for dipole correction = 0.000000 0.000000 0.002014 Ry/Bohr/e siesta: E_KS(eV) = -117981.2419 siesta: Atomic forces (eV/Ang): 1 -0.031542 0.017135 0.002577 2 -0.013909 -0.006829 -0.008380 3 -0.016962 0.003584 -0.003906 4 -0.011736 -0.017526 0.000564 5 0.008430 0.001542 -0.004458 6 0.003126 -0.021449 0.007564 7 0.001943 0.017049 0.027401 8 0.009120 -0.009033 -0.000531 9 0.041732 0.021883 0.006777 10 0.008978 0.017143 -0.016232 11 0.003781 0.016939 -0.012585 12 0.003242 0.048548 -0.019458 13 0.021932 0.002415 -0.006900 14 -0.002707 -0.012748 0.022458 15 -0.017425 0.002183 -0.010583 16 -0.003477 -0.005711 0.006542 17 -0.000671 0.006420 0.020441 18 0.004538 0.005281 -0.002554 19 -0.002267 -0.001692 0.009929 20 0.035619 0.007566 -0.013597 21 0.000241 -0.041048 0.004133 22 -0.016175 -0.002514 0.015464 23 0.007652 0.005394 0.015142 24 -0.001670 0.003817 -0.001935 25 0.010574 -0.009615 0.004841 26 0.008490 -0.007825 -0.011507 27 -0.003685 -0.011166 0.006636 28 -0.008220 -0.007779 -0.009662 29 -0.006201 -0.000216 0.001725 30 -0.001427 0.004673 -0.002951 31 -0.003209 -0.003927 -0.003975 32 -0.010477 -0.002970 -0.010367 33 0.003072 -0.003299 0.000274 34 0.008434 -0.008424 -0.001448 35 0.001835 0.018174 0.003111 36 0.003723 -0.007933 0.001283 37 -0.000676 0.002092 0.014459 38 0.004550 -0.004505 0.002405 39 0.001941 -0.010932 0.011185 40 -0.012916 0.001118 0.017683 41 0.004307 -0.010987 0.004351 42 0.010477 0.003549 0.005994 43 -0.012442 0.002292 -0.011257 44 -0.006895 0.002504 -0.010236 45 0.001231 -0.004306 -0.014030 46 -0.004680 0.006736 0.001618 47 0.010322 0.000733 -0.003527 48 0.006575 -0.011520 0.009951 49 -0.000987 -0.012676 0.752361 50 0.001499 -0.011753 0.250074 51 0.002154 -0.007035 0.123815 52 0.072770 -0.041332 0.378635 53 -0.001140 -0.012707 0.111808 54 -0.072966 -0.048303 0.380488 55 -0.054837 0.123396 0.605843 56 0.053060 -0.020274 0.199029 57 0.050746 0.117550 0.541339 58 -0.053692 -0.029357 0.142865 59 -0.002510 0.021682 0.198435 60 -0.002993 0.043090 0.021987 61 -0.014084 0.034361 0.139533 62 -0.006495 -0.061907 -0.051196 63 0.080132 0.008580 0.066270 64 0.024482 0.005340 0.036575 65 -0.057405 0.005705 0.069232 66 -0.009807 0.003639 0.041753 67 -0.001592 -0.040671 -0.101133 68 0.001112 0.055116 -0.148045 69 -0.053930 -0.066927 -0.108981 70 -0.027178 0.051053 -0.041322 71 0.059168 -0.066180 -0.116209 72 0.028672 0.057695 -0.043271 73 0.001795 0.003529 -0.053836 74 -0.000500 0.013486 -0.021017 75 -0.005520 0.003287 -0.033807 76 -0.000670 0.013285 0.003448 77 0.008189 0.002713 -0.037186 78 0.006105 0.011133 -0.006009 79 0.000169 0.007136 0.024352 80 0.000083 -0.011948 0.011849 81 0.007560 0.014912 -0.008912 82 0.005771 -0.012598 0.013453 83 -0.005015 0.015278 -0.004106 84 -0.004376 -0.015027 0.019931 85 -0.005528 0.035350 0.100259 86 -0.004431 0.038295 0.079662 87 -0.001761 0.034749 0.092096 88 -0.003707 0.042047 0.080462 89 0.005164 0.033743 0.108009 90 0.005150 0.037888 0.085590 91 -0.008436 -0.025638 -0.102442 92 -0.001037 -0.012857 -0.108434 93 0.000293 -0.026803 -0.099055 94 0.000852 -0.009165 -0.103966 95 0.007224 -0.028392 -0.110435 96 -0.000335 -0.007582 -0.104996 97 0.000166 0.023644 0.155823 98 0.001003 0.019699 0.159628 99 0.001416 0.022913 0.152577 100 0.001447 0.020976 0.158547 101 -0.001044 0.021720 0.152163 102 -0.000826 0.020327 0.158978 103 0.002142 -0.015325 0.013071 104 0.002176 -0.020807 0.015130 105 -0.003029 -0.014946 0.014820 106 -0.001408 -0.019028 0.013528 107 0.001240 -0.013891 0.016000 108 0.000418 -0.018237 0.017247 109 0.001594 -0.170416 -0.168366 110 0.000948 -0.169322 -0.171984 111 -0.001576 -0.169422 -0.168722 112 -0.000943 -0.168705 -0.171537 113 -0.001083 -0.168348 -0.168443 114 -0.000927 -0.170574 -0.171085 115 -0.001855 0.067990 -0.202121 116 -0.001844 0.071407 -0.203402 117 0.001050 0.067593 -0.200842 118 -0.000079 0.069644 -0.204309 119 0.000505 0.065771 -0.204712 120 0.000054 0.071005 -0.203180 121 -0.000596 0.067621 -0.342120 122 -0.000455 0.066175 -0.339026 123 0.000028 0.068503 -0.337080 124 0.000281 0.067194 -0.335897 125 0.000434 0.066997 -0.350036 126 0.000379 0.064847 -0.350350 127 -0.000086 -0.029882 -0.205244 128 -0.000028 -0.030573 -0.207474 129 0.000040 -0.030763 -0.210218 130 -0.000042 -0.031051 -0.209659 131 0.000059 -0.028757 -0.196941 132 0.000001 -0.028953 -0.195864 133 -0.010779 -0.093787 -0.009874 ---------------------------------------- Tot 0.046495 -0.189031 -1.181751 ---------------------------------------- Max 0.752361 Res 0.097971 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.093787 constrained Stress-tensor-Voigt (kbar): -19.27 -18.70 -8.97 0.02 -0.43 -0.00 (Free)E + p*V (eV/cell) -117929.5401 Target enthalpy (eV/cell) -117981.3173 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.760 1.815 -0.020 1.737 1.745 1.736 -0.096 -0.084 -0.101 0.007 0.004 0.003 0.006 0.008 2 6.748 1.847 -0.027 1.662 1.903 1.623 -0.078 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 3 6.741 1.846 -0.026 1.644 1.898 1.640 -0.075 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 4 6.750 1.863 -0.033 1.632 1.868 1.672 -0.077 -0.132 -0.074 0.006 0.007 0.006 0.007 0.006 5 6.741 1.846 -0.026 1.644 1.898 1.640 -0.075 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 6 6.752 1.863 -0.033 1.633 1.870 1.671 -0.077 -0.133 -0.074 0.006 0.007 0.005 0.007 0.006 7 6.758 1.846 -0.028 1.625 1.925 1.655 -0.075 -0.143 -0.075 0.007 0.006 0.004 0.006 0.006 8 6.738 1.847 -0.025 1.635 1.888 1.651 -0.076 -0.134 -0.076 0.007 0.006 0.004 0.006 0.007 9 6.759 1.815 -0.020 1.736 1.745 1.735 -0.096 -0.084 -0.101 0.007 0.004 0.003 0.006 0.008 10 6.747 1.847 -0.027 1.662 1.902 1.623 -0.078 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.746 1.865 -0.033 1.661 1.873 1.631 -0.071 -0.133 -0.078 0.006 0.006 0.005 0.007 0.007 12 6.770 1.818 -0.023 1.747 1.744 1.742 -0.107 -0.085 -0.095 0.009 0.007 0.004 0.004 0.006 25 6.793 1.859 -0.040 1.759 1.739 1.746 -0.101 -0.105 -0.097 0.006 0.007 0.006 0.007 0.006 26 6.795 1.859 -0.040 1.747 1.754 1.749 -0.100 -0.107 -0.100 0.006 0.008 0.005 0.008 0.007 27 6.793 1.859 -0.040 1.759 1.739 1.746 -0.101 -0.105 -0.097 0.006 0.007 0.006 0.007 0.006 28 6.794 1.859 -0.040 1.747 1.753 1.749 -0.100 -0.107 -0.100 0.006 0.008 0.005 0.008 0.007 29 6.831 1.859 -0.046 1.784 1.746 1.771 -0.111 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.797 1.858 -0.040 1.757 1.739 1.755 -0.099 -0.105 -0.102 0.006 0.007 0.006 0.008 0.006 31 6.788 1.859 -0.039 1.746 1.751 1.740 -0.099 -0.107 -0.096 0.006 0.007 0.005 0.007 0.006 32 6.822 1.860 -0.045 1.775 1.739 1.774 -0.107 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.787 1.859 -0.039 1.746 1.751 1.740 -0.099 -0.107 -0.096 0.006 0.007 0.005 0.007 0.006 34 6.821 1.860 -0.045 1.774 1.739 1.773 -0.107 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 35 6.801 1.860 -0.042 1.748 1.754 1.755 -0.099 -0.109 -0.100 0.007 0.008 0.005 0.008 0.006 36 6.788 1.861 -0.040 1.736 1.753 1.745 -0.097 -0.107 -0.096 0.006 0.008 0.006 0.007 0.006 49 6.808 1.855 -0.040 1.757 1.752 1.759 -0.101 -0.104 -0.102 0.007 0.007 0.006 0.007 0.006 50 6.819 1.855 -0.042 1.769 1.752 1.763 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.828 1.854 -0.042 1.771 1.759 1.768 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.817 1.855 -0.041 1.768 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.829 1.854 -0.042 1.772 1.760 1.768 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.817 1.855 -0.041 1.767 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.811 1.856 -0.041 1.756 1.756 1.760 -0.101 -0.108 -0.101 0.007 0.008 0.006 0.008 0.007 56 6.825 1.856 -0.043 1.766 1.761 1.766 -0.105 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 57 6.811 1.856 -0.041 1.757 1.755 1.760 -0.101 -0.107 -0.101 0.007 0.008 0.006 0.008 0.007 58 6.824 1.856 -0.043 1.767 1.760 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.824 1.856 -0.043 1.766 1.761 1.765 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.831 1.855 -0.043 1.768 1.763 1.772 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.765 1.749 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.157 0.362 0.220 1.969 1.980 1.970 1.981 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.229 0.213 14 11.136 0.307 0.260 1.955 1.972 1.963 1.972 1.951 0.010 0.009 0.011 0.010 0.011 0.232 0.238 0.235 15 11.157 0.362 0.220 1.969 1.980 1.970 1.981 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.229 0.213 16 11.137 0.308 0.260 1.955 1.972 1.963 1.972 1.951 0.010 0.009 0.011 0.010 0.011 0.232 0.238 0.235 17 11.148 0.304 0.292 1.979 1.967 1.969 1.982 1.969 0.006 0.007 0.009 0.006 0.004 0.223 0.231 0.200 18 11.145 0.337 0.234 1.956 1.981 1.968 1.977 1.969 0.008 0.006 0.010 0.008 0.009 0.204 0.233 0.243 19 11.146 0.329 0.247 1.949 1.975 1.965 1.976 1.960 0.010 0.009 0.011 0.008 0.011 0.234 0.235 0.229 20 11.152 0.297 0.298 1.971 1.977 1.968 1.971 1.977 0.004 0.007 0.009 0.007 0.006 0.208 0.231 0.219 21 11.147 0.329 0.246 1.949 1.975 1.965 1.976 1.960 0.010 0.009 0.011 0.008 0.011 0.234 0.235 0.229 22 11.153 0.298 0.298 1.971 1.977 1.968 1.971 1.977 0.004 0.007 0.009 0.007 0.006 0.209 0.232 0.220 23 11.130 0.318 0.249 1.955 1.974 1.960 1.973 1.955 0.011 0.009 0.011 0.009 0.011 0.230 0.234 0.231 24 11.164 0.337 0.247 1.964 1.975 1.969 1.978 1.948 0.010 0.008 0.010 0.007 0.009 0.233 0.233 0.235 37 11.210 0.399 0.206 1.977 1.979 1.975 1.978 1.972 0.006 0.005 0.008 0.006 0.006 0.233 0.226 0.235 38 11.178 0.365 0.219 1.973 1.978 1.972 1.980 1.974 0.006 0.006 0.008 0.005 0.006 0.233 0.224 0.229 39 11.169 0.337 0.234 1.976 1.979 1.973 1.979 1.974 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 40 11.192 0.378 0.214 1.974 1.979 1.972 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.231 41 11.169 0.336 0.235 1.976 1.979 1.973 1.979 1.974 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 42 11.192 0.378 0.214 1.973 1.979 1.972 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.231 43 11.200 0.390 0.209 1.974 1.978 1.974 1.979 1.976 0.006 0.005 0.008 0.005 0.006 0.230 0.223 0.236 44 11.186 0.348 0.234 1.975 1.978 1.973 1.978 1.974 0.006 0.006 0.007 0.005 0.006 0.234 0.230 0.233 45 11.187 0.352 0.231 1.975 1.979 1.973 1.978 1.975 0.005 0.005 0.007 0.006 0.006 0.228 0.230 0.238 46 11.167 0.335 0.236 1.975 1.978 1.973 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.231 0.227 0.230 47 11.199 0.388 0.210 1.974 1.978 1.974 1.979 1.976 0.006 0.005 0.008 0.005 0.006 0.230 0.224 0.236 48 11.186 0.347 0.235 1.975 1.978 1.973 1.978 1.974 0.006 0.006 0.007 0.005 0.006 0.234 0.230 0.233 61 11.167 0.329 0.237 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.227 0.232 62 11.176 0.328 0.241 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.233 0.233 63 11.169 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.232 64 11.160 0.318 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.226 0.232 65 11.170 0.328 0.238 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 66 11.161 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.227 0.232 67 11.167 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.227 0.229 68 11.177 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.231 0.231 69 11.179 0.347 0.228 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.231 0.230 70 11.171 0.341 0.231 1.976 1.979 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.230 71 11.179 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.231 0.230 72 11.171 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.230 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.229 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.042 0.506 0.035 0.205 0.232 0.210 0.113 0.073 0.112 0.138 0.103 0.071 0.105 0.140 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 463 MB siesta: ============================== Begin CG move = 82 ============================== outcoor: Atomic coordinates (fractional): 0.46554002 0.42727271 0.38036709 1 1 O 0.48360447 0.91173583 0.37661801 1 2 O 0.98764731 0.16955453 0.37620358 1 3 O 0.98339492 0.67334316 0.37962959 1 4 O 0.64779289 0.16955337 0.37621325 1 5 O 0.65194509 0.67332519 0.37932331 1 6 O 0.81768877 0.42127095 0.37968655 1 7 O 0.81766695 0.92294300 0.37417983 1 8 O 0.16999226 0.42725091 0.38041737 1 9 O 0.15186489 0.91172126 0.37684794 1 10 O 0.31774074 0.15902894 0.37969529 1 11 O 0.31775588 0.64781989 0.38028411 1 12 O 0.65122179 0.33814086 0.36971443 2 13 Zn 0.65269634 0.83681394 0.36584223 2 14 Zn 0.98417299 0.33814891 0.36973012 2 15 Zn 0.98285041 0.83675916 0.36597126 2 16 Zn 0.31768778 0.30816516 0.36162592 2 17 Zn 0.31761324 0.82856352 0.36802015 2 18 Zn 0.48465477 0.07867310 0.36752247 2 19 Zn 0.50620929 0.59737722 0.36064377 2 20 Zn 0.15079509 0.07863459 0.36755387 2 21 Zn 0.12887549 0.59742822 0.36083042 2 22 Zn 0.81768966 0.09019515 0.36573286 2 23 Zn 0.81780336 0.58808828 0.36970973 2 24 Zn 0.64774243 0.33628996 0.32573243 1 25 O 0.65215622 0.82979146 0.32255414 1 26 O 0.98765691 0.33637167 0.32575432 1 27 O 0.98332830 0.82996553 0.32268807 1 28 O 0.31769217 0.33001951 0.32153659 1 29 O 0.31766018 0.82913424 0.32469715 1 30 O 0.48449193 0.08243347 0.32311199 1 31 O 0.48467038 0.58403741 0.32049919 1 32 O 0.15098916 0.08231627 0.32315548 1 33 O 0.15072571 0.58412246 0.32066619 1 34 O 0.81764729 0.08813413 0.32223308 1 35 O 0.81762922 0.58054819 0.32460772 1 36 O 0.81771614 0.41286937 0.31091549 2 37 Zn 0.81772842 0.92032162 0.30964790 2 38 Zn 0.14970120 0.41335386 0.30887497 2 39 Zn 0.15125375 0.91362863 0.30975998 2 40 Zn 0.48567723 0.41323236 0.30886778 2 41 Zn 0.48412694 0.91362811 0.30979128 2 42 Zn 0.64932623 0.17097256 0.30939895 2 43 Zn 0.65977863 0.66414803 0.30772776 2 44 Zn 0.31769358 0.16058547 0.30778409 2 45 Zn 0.31761857 0.67044542 0.30739787 2 46 Zn 0.98612825 0.17097246 0.30946514 2 47 Zn 0.97569217 0.66438193 0.30785946 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31784533 0.50072343 0.39192146 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 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 -7.2963 D Electric field for dipole correction = 0.000000 0.000000 0.002017 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.2424 -117981.2471 -117981.3226 0.0033 -5.0708 Dipole moment in unit cell = 0.0000 0.0000 -7.0645 D Electric field for dipole correction = 0.000000 0.000000 0.001953 Ry/Bohr/e siesta: 2 -117981.2526 -117981.2441 -117981.3196 0.0502 -5.0902 Dipole moment in unit cell = 0.0000 0.0000 -7.2876 D Electric field for dipole correction = 0.000000 0.000000 0.002014 Ry/Bohr/e siesta: 3 -117981.2424 -117981.2470 -117981.3261 0.0015 -5.0718 Dipole moment in unit cell = 0.0000 0.0000 -7.2875 D Electric field for dipole correction = 0.000000 0.000000 0.002014 Ry/Bohr/e siesta: 4 -117981.2424 -117981.2469 -117981.3224 0.0015 -5.0718 Dipole moment in unit cell = 0.0000 0.0000 -7.2843 D Electric field for dipole correction = 0.000000 0.000000 0.002013 Ry/Bohr/e siesta: 5 -117981.2424 -117981.2459 -117981.3214 0.0011 -5.0723 Dipole moment in unit cell = 0.0000 0.0000 -7.2799 D Electric field for dipole correction = 0.000000 0.000000 0.002012 Ry/Bohr/e siesta: 6 -117981.2423 -117981.2450 -117981.3204 0.0007 -5.0729 Dipole moment in unit cell = 0.0000 0.0000 -7.2786 D Electric field for dipole correction = 0.000000 0.000000 0.002012 Ry/Bohr/e siesta: 7 -117981.2423 -117981.2443 -117981.3199 0.0006 -5.0730 Dipole moment in unit cell = 0.0000 0.0000 -7.2867 D Electric field for dipole correction = 0.000000 0.000000 0.002014 Ry/Bohr/e siesta: 8 -117981.2423 -117981.2437 -117981.3193 0.0005 -5.0720 Dipole moment in unit cell = 0.0000 0.0000 -7.2870 D Electric field for dipole correction = 0.000000 0.000000 0.002014 Ry/Bohr/e siesta: 9 -117981.2423 -117981.2432 -117981.3187 0.0003 -5.0719 Dipole moment in unit cell = 0.0000 0.0000 -7.2880 D Electric field for dipole correction = 0.000000 0.000000 0.002014 Ry/Bohr/e siesta: E_KS(eV) = -117981.2432 siesta: Atomic forces (eV/Ang): 1 -0.018042 0.006944 -0.002712 2 -0.011056 -0.006776 -0.008640 3 -0.013707 -0.002817 -0.005739 4 -0.013264 -0.013921 0.004079 5 0.008251 -0.000596 -0.005064 6 0.004603 -0.019295 0.011354 7 0.001287 0.021140 0.030306 8 0.005023 -0.008856 -0.000366 9 0.021918 0.008521 -0.000512 10 0.007111 0.005718 -0.015439 11 0.000750 0.009385 -0.011762 12 0.002648 0.024863 -0.015371 13 0.014969 0.003772 -0.004441 14 -0.003117 -0.009295 0.021414 15 -0.010297 0.004819 -0.008918 16 0.002346 -0.004325 0.006446 17 0.000292 0.007033 0.007164 18 0.001840 0.003053 -0.001480 19 -0.000893 0.003086 0.008696 20 0.025871 0.005174 -0.011178 21 0.001327 -0.014728 0.005914 22 -0.007975 -0.002182 0.017259 23 0.005861 0.006792 0.009242 24 -0.000716 -0.001648 -0.001142 25 0.012093 -0.008425 0.003742 26 0.006555 -0.013137 -0.009158 27 -0.006501 -0.010353 0.004815 28 -0.006934 -0.011964 -0.009071 29 -0.004520 0.000672 0.002724 30 -0.000944 0.003656 -0.003546 31 -0.001946 -0.003351 -0.002742 32 -0.006253 -0.002030 -0.011991 33 0.002795 -0.001810 0.001272 34 0.007411 -0.008279 -0.004206 35 0.000383 0.004610 -0.000537 36 0.005866 -0.008230 0.006936 37 -0.000171 0.002016 0.012230 38 0.004833 0.001581 0.001324 39 -0.002172 -0.010068 0.010048 40 -0.012368 0.002977 0.013019 41 0.004332 -0.012413 0.007217 42 0.010046 0.004092 0.005258 43 -0.006588 0.009211 -0.011277 44 -0.009231 0.001165 -0.009997 45 -0.000998 -0.002360 -0.009302 46 -0.002633 0.003603 0.002882 47 0.008575 0.003669 -0.002740 48 0.009924 -0.013597 0.004857 49 -0.001077 -0.012565 0.754568 50 0.001344 -0.012013 0.251087 51 0.002144 -0.007202 0.123180 52 0.073365 -0.040977 0.379361 53 -0.001126 -0.012934 0.111066 54 -0.073531 -0.047873 0.379959 55 -0.055655 0.123408 0.605470 56 0.053730 -0.019601 0.198057 57 0.051554 0.117697 0.541230 58 -0.054948 -0.028736 0.143721 59 -0.002531 0.021424 0.195064 60 -0.003059 0.043296 0.021815 61 -0.013957 0.034364 0.139758 62 -0.006197 -0.063110 -0.050087 63 0.080776 0.007964 0.065511 64 0.024507 0.005638 0.036704 65 -0.058155 0.004884 0.068822 66 -0.010299 0.004064 0.042173 67 -0.001714 -0.039917 -0.101430 68 0.000880 0.055333 -0.147884 69 -0.055385 -0.066379 -0.107965 70 -0.026759 0.051105 -0.041088 71 0.060763 -0.065639 -0.115248 72 0.028496 0.057909 -0.043327 73 0.001788 0.003709 -0.053849 74 -0.000541 0.013686 -0.021364 75 -0.005662 0.003290 -0.033713 76 -0.000797 0.013219 0.003426 77 0.008317 0.002708 -0.037104 78 0.006233 0.011109 -0.006082 79 0.000191 0.007052 0.024507 80 0.000107 -0.011949 0.011820 81 0.007780 0.014803 -0.009139 82 0.005705 -0.012471 0.013219 83 -0.005253 0.015177 -0.004276 84 -0.004310 -0.014932 0.019817 85 -0.005613 0.035436 0.100302 86 -0.004513 0.038254 0.079865 87 -0.001772 0.034763 0.092050 88 -0.003727 0.042018 0.080410 89 0.005265 0.033828 0.108042 90 0.005268 0.037828 0.085744 91 -0.008578 -0.025577 -0.102398 92 -0.001089 -0.012958 -0.108376 93 0.000302 -0.026727 -0.098837 94 0.000884 -0.009258 -0.103897 95 0.007355 -0.028351 -0.110425 96 -0.000319 -0.007684 -0.104954 97 0.000186 0.023614 0.155900 98 0.001014 0.019728 0.159639 99 0.001430 0.022847 0.152582 100 0.001514 0.020989 0.158498 101 -0.001076 0.021665 0.152189 102 -0.000895 0.020353 0.158931 103 0.002142 -0.015340 0.013001 104 0.002170 -0.020763 0.015091 105 -0.003060 -0.014945 0.014822 106 -0.001417 -0.018995 0.013554 107 0.001289 -0.013907 0.015993 108 0.000442 -0.018197 0.017265 109 0.001614 -0.170417 -0.168388 110 0.000955 -0.169315 -0.171974 111 -0.001601 -0.169428 -0.168739 112 -0.000960 -0.168696 -0.171515 113 -0.001077 -0.168349 -0.168433 114 -0.000923 -0.170572 -0.171007 115 -0.001870 0.067996 -0.202085 116 -0.001855 0.071395 -0.203392 117 0.001069 0.067603 -0.200813 118 -0.000064 0.069636 -0.204301 119 0.000502 0.065786 -0.204720 120 0.000051 0.070996 -0.203196 121 -0.000609 0.067625 -0.342096 122 -0.000455 0.066180 -0.339000 123 0.000029 0.068514 -0.337059 124 0.000271 0.067199 -0.335890 125 0.000440 0.066997 -0.349999 126 0.000376 0.064869 -0.350327 127 -0.000085 -0.029887 -0.205300 128 -0.000026 -0.030581 -0.207530 129 0.000040 -0.030769 -0.210274 130 -0.000042 -0.031059 -0.209716 131 0.000058 -0.028763 -0.196997 132 -0.000000 -0.028961 -0.195920 133 -0.004372 -0.044492 -0.003098 ---------------------------------------- Tot 0.051978 -0.175239 -1.188133 ---------------------------------------- Max 0.754568 Res 0.097789 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.044492 constrained Stress-tensor-Voigt (kbar): -19.30 -18.71 -8.97 0.02 -0.44 -0.00 (Free)E + p*V (eV/cell) -117929.5074 Target enthalpy (eV/cell) -117981.3186 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.760 1.815 -0.021 1.737 1.745 1.736 -0.096 -0.084 -0.101 0.007 0.004 0.003 0.006 0.008 2 6.748 1.847 -0.027 1.662 1.903 1.623 -0.078 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 3 6.741 1.846 -0.026 1.644 1.898 1.641 -0.075 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 4 6.751 1.863 -0.033 1.632 1.868 1.672 -0.077 -0.132 -0.074 0.006 0.007 0.006 0.007 0.006 5 6.741 1.846 -0.026 1.644 1.898 1.640 -0.075 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 6 6.752 1.862 -0.033 1.633 1.870 1.671 -0.077 -0.133 -0.074 0.006 0.007 0.005 0.007 0.006 7 6.758 1.846 -0.028 1.625 1.925 1.655 -0.075 -0.143 -0.075 0.007 0.006 0.004 0.006 0.006 8 6.738 1.847 -0.025 1.635 1.888 1.651 -0.076 -0.134 -0.076 0.007 0.006 0.004 0.006 0.007 9 6.760 1.815 -0.020 1.737 1.745 1.736 -0.096 -0.084 -0.101 0.007 0.004 0.003 0.006 0.008 10 6.747 1.847 -0.027 1.662 1.902 1.623 -0.078 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.746 1.865 -0.033 1.661 1.873 1.631 -0.071 -0.133 -0.078 0.006 0.006 0.005 0.007 0.007 12 6.770 1.818 -0.023 1.747 1.744 1.742 -0.107 -0.085 -0.095 0.009 0.007 0.004 0.004 0.006 25 6.793 1.859 -0.040 1.759 1.739 1.746 -0.101 -0.105 -0.097 0.006 0.007 0.006 0.007 0.006 26 6.795 1.859 -0.040 1.747 1.754 1.749 -0.100 -0.107 -0.100 0.006 0.008 0.005 0.008 0.007 27 6.793 1.859 -0.040 1.759 1.739 1.746 -0.101 -0.105 -0.097 0.006 0.007 0.006 0.007 0.006 28 6.794 1.859 -0.040 1.747 1.753 1.749 -0.100 -0.107 -0.100 0.006 0.008 0.005 0.008 0.007 29 6.831 1.859 -0.046 1.784 1.746 1.771 -0.111 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.797 1.858 -0.040 1.757 1.739 1.755 -0.099 -0.105 -0.102 0.006 0.007 0.006 0.008 0.006 31 6.788 1.859 -0.039 1.746 1.751 1.740 -0.099 -0.107 -0.096 0.006 0.007 0.005 0.007 0.006 32 6.822 1.860 -0.045 1.775 1.739 1.774 -0.107 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.788 1.859 -0.039 1.746 1.751 1.740 -0.099 -0.107 -0.096 0.006 0.007 0.005 0.007 0.006 34 6.821 1.860 -0.045 1.774 1.739 1.773 -0.107 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 35 6.801 1.860 -0.042 1.748 1.754 1.755 -0.099 -0.109 -0.100 0.007 0.008 0.005 0.008 0.006 36 6.789 1.861 -0.040 1.736 1.753 1.745 -0.097 -0.107 -0.096 0.006 0.008 0.006 0.007 0.006 49 6.808 1.855 -0.040 1.757 1.752 1.758 -0.101 -0.104 -0.102 0.007 0.007 0.006 0.007 0.006 50 6.819 1.855 -0.042 1.769 1.752 1.763 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.828 1.854 -0.042 1.771 1.759 1.768 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.817 1.855 -0.041 1.768 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.829 1.854 -0.042 1.772 1.760 1.768 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.817 1.855 -0.041 1.767 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.811 1.856 -0.041 1.756 1.756 1.760 -0.101 -0.108 -0.101 0.007 0.008 0.006 0.008 0.007 56 6.825 1.856 -0.043 1.766 1.761 1.766 -0.105 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 57 6.811 1.856 -0.041 1.757 1.755 1.760 -0.101 -0.107 -0.101 0.007 0.008 0.006 0.008 0.007 58 6.824 1.856 -0.043 1.767 1.760 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.824 1.856 -0.043 1.766 1.761 1.765 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.831 1.855 -0.043 1.768 1.763 1.772 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.765 1.749 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.157 0.362 0.220 1.969 1.980 1.970 1.981 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.229 0.213 14 11.136 0.307 0.260 1.955 1.972 1.963 1.972 1.951 0.010 0.009 0.011 0.010 0.011 0.232 0.238 0.235 15 11.157 0.362 0.220 1.969 1.980 1.970 1.981 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.229 0.213 16 11.137 0.308 0.260 1.955 1.972 1.963 1.972 1.951 0.010 0.009 0.011 0.010 0.011 0.232 0.238 0.235 17 11.148 0.304 0.292 1.979 1.967 1.969 1.982 1.969 0.006 0.007 0.009 0.006 0.004 0.223 0.231 0.200 18 11.145 0.337 0.234 1.956 1.981 1.968 1.977 1.969 0.008 0.006 0.010 0.008 0.009 0.205 0.233 0.243 19 11.146 0.329 0.247 1.949 1.975 1.965 1.976 1.960 0.010 0.009 0.011 0.008 0.011 0.234 0.235 0.229 20 11.152 0.297 0.298 1.971 1.977 1.968 1.971 1.977 0.004 0.007 0.009 0.007 0.006 0.208 0.231 0.219 21 11.147 0.329 0.246 1.949 1.975 1.965 1.976 1.960 0.010 0.009 0.011 0.008 0.011 0.234 0.235 0.229 22 11.153 0.298 0.298 1.971 1.977 1.968 1.971 1.977 0.004 0.007 0.009 0.007 0.006 0.209 0.232 0.220 23 11.130 0.318 0.249 1.955 1.974 1.960 1.973 1.955 0.011 0.009 0.011 0.009 0.011 0.230 0.234 0.231 24 11.164 0.337 0.247 1.964 1.975 1.969 1.978 1.948 0.010 0.008 0.010 0.007 0.009 0.233 0.233 0.235 37 11.210 0.399 0.205 1.977 1.979 1.975 1.978 1.972 0.006 0.005 0.008 0.006 0.006 0.233 0.226 0.235 38 11.178 0.365 0.219 1.973 1.978 1.972 1.980 1.974 0.006 0.006 0.008 0.005 0.006 0.233 0.224 0.229 39 11.170 0.337 0.234 1.976 1.979 1.973 1.979 1.974 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 40 11.192 0.378 0.214 1.974 1.979 1.972 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.231 41 11.169 0.336 0.235 1.976 1.979 1.973 1.979 1.974 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 42 11.192 0.378 0.214 1.973 1.979 1.972 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.231 43 11.200 0.390 0.209 1.974 1.978 1.974 1.979 1.976 0.006 0.005 0.008 0.005 0.006 0.230 0.223 0.236 44 11.186 0.348 0.234 1.975 1.978 1.973 1.978 1.974 0.006 0.006 0.007 0.005 0.006 0.233 0.230 0.233 45 11.187 0.352 0.231 1.975 1.979 1.973 1.978 1.975 0.005 0.005 0.007 0.006 0.006 0.228 0.230 0.238 46 11.167 0.335 0.236 1.975 1.978 1.973 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.231 0.227 0.230 47 11.199 0.388 0.210 1.974 1.978 1.974 1.979 1.976 0.006 0.005 0.008 0.005 0.006 0.230 0.224 0.236 48 11.186 0.347 0.235 1.975 1.978 1.973 1.978 1.974 0.006 0.006 0.007 0.005 0.006 0.234 0.230 0.233 61 11.167 0.329 0.237 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.227 0.232 62 11.176 0.328 0.241 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.233 0.233 63 11.169 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.232 64 11.160 0.318 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.226 0.232 65 11.170 0.328 0.238 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 66 11.161 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.227 0.232 67 11.167 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.227 0.229 68 11.177 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.231 0.231 69 11.179 0.347 0.228 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.231 0.230 70 11.171 0.341 0.231 1.976 1.979 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.230 71 11.179 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.231 0.230 72 11.171 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.230 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.229 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.042 0.505 0.035 0.205 0.232 0.210 0.113 0.073 0.111 0.138 0.103 0.071 0.105 0.140 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 32. Mean atomic displacement = 0.0022 * Maximum dynamic memory allocated = 464 MB siesta: ============================== Begin CG move = 83 ============================== outcoor: Atomic coordinates (fractional): 0.46545381 0.42727855 0.38035193 1 1 O 0.48354473 0.91170513 0.37658745 1 2 O 0.98750539 0.16949480 0.37618658 1 3 O 0.98331514 0.67328585 0.37965952 1 4 O 0.64789246 0.16953448 0.37620147 1 5 O 0.65191510 0.67314814 0.37937706 1 6 O 0.81767981 0.42143388 0.37980283 1 7 O 0.81766056 0.92289303 0.37417221 1 8 O 0.17009235 0.42727600 0.38040398 1 9 O 0.15190418 0.91172597 0.37680281 1 10 O 0.31775546 0.15908380 0.37967315 1 11 O 0.31776894 0.64793005 0.38024728 1 12 O 0.65131158 0.33819635 0.36972020 2 13 Zn 0.65267158 0.83671245 0.36588080 2 14 Zn 0.98410597 0.33821376 0.36972662 2 15 Zn 0.98288546 0.83673937 0.36597252 2 16 Zn 0.31769108 0.30824112 0.36161188 2 17 Zn 0.31762290 0.82858923 0.36801497 2 18 Zn 0.48467317 0.07873566 0.36752966 2 19 Zn 0.50638102 0.59741570 0.36060048 2 20 Zn 0.15081503 0.07868353 0.36756697 2 21 Zn 0.12883570 0.59743347 0.36085350 2 22 Zn 0.81773132 0.09026375 0.36572429 2 23 Zn 0.81780329 0.58804160 0.36972910 2 24 Zn 0.64793566 0.33624772 0.32573507 1 25 O 0.65213717 0.82956987 0.32255627 1 26 O 0.98748016 0.33630799 0.32575401 1 27 O 0.98335984 0.82975139 0.32266898 1 28 O 0.31768683 0.33007936 0.32152739 1 29 O 0.31765482 0.82912476 0.32468298 1 30 O 0.48454712 0.08243934 0.32311184 1 31 O 0.48470935 0.58401539 0.32045488 1 32 O 0.15095092 0.08235631 0.32316097 1 33 O 0.15080986 0.58402357 0.32064496 1 34 O 0.81763677 0.08789591 0.32220396 1 35 O 0.81775307 0.58039942 0.32467545 1 36 O 0.81771446 0.41287539 0.31089398 2 37 Zn 0.81777252 0.92020223 0.30964262 2 38 Zn 0.14962372 0.41323402 0.30889376 2 39 Zn 0.15115891 0.91368389 0.30977161 2 40 Zn 0.48578176 0.41311121 0.30888239 2 41 Zn 0.48421746 0.91366721 0.30980111 2 42 Zn 0.64938761 0.17107102 0.30938347 2 43 Zn 0.65981346 0.66406525 0.30771641 2 44 Zn 0.31766903 0.16058092 0.30779402 2 45 Zn 0.31763261 0.67043303 0.30740140 2 46 Zn 0.98608814 0.17102411 0.30946090 2 47 Zn 0.97578695 0.66413389 0.30785992 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31784594 0.50057698 0.39191760 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 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 -7.2338 D Electric field for dipole correction = 0.000000 0.000000 0.001999 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.2431 -117981.2365 -117981.3119 0.0081 -5.0750 Dipole moment in unit cell = 0.0000 0.0000 -8.7627 D Electric field for dipole correction = 0.000000 0.000000 0.002422 Ry/Bohr/e siesta: 2 -117981.4375 -117981.2131 -117981.2893 0.4180 -4.8339 Dipole moment in unit cell = 0.0000 0.0000 -7.2967 D Electric field for dipole correction = 0.000000 0.000000 0.002017 Ry/Bohr/e siesta: 3 -117981.2433 -117981.2360 -117981.3084 0.0040 -5.0692 Dipole moment in unit cell = 0.0000 0.0000 -7.2953 D Electric field for dipole correction = 0.000000 0.000000 0.002016 Ry/Bohr/e siesta: 4 -117981.2433 -117981.2361 -117981.3110 0.0039 -5.0694 Dipole moment in unit cell = 0.0000 0.0000 -7.2780 D Electric field for dipole correction = 0.000000 0.000000 0.002012 Ry/Bohr/e siesta: 5 -117981.2428 -117981.2367 -117981.3117 0.0034 -5.0715 Dipole moment in unit cell = 0.0000 0.0000 -7.2792 D Electric field for dipole correction = 0.000000 0.000000 0.002012 Ry/Bohr/e siesta: 6 -117981.2428 -117981.2386 -117981.3141 0.0021 -5.0725 Dipole moment in unit cell = 0.0000 0.0000 -7.2781 D Electric field for dipole correction = 0.000000 0.000000 0.002012 Ry/Bohr/e siesta: 7 -117981.2429 -117981.2389 -117981.3144 0.0020 -5.0727 Dipole moment in unit cell = 0.0000 0.0000 -7.2866 D Electric field for dipole correction = 0.000000 0.000000 0.002014 Ry/Bohr/e siesta: 8 -117981.2427 -117981.2407 -117981.3162 0.0016 -5.0719 Dipole moment in unit cell = 0.0000 0.0000 -7.2879 D Electric field for dipole correction = 0.000000 0.000000 0.002014 Ry/Bohr/e siesta: 9 -117981.2427 -117981.2409 -117981.3164 0.0012 -5.0717 Dipole moment in unit cell = 0.0000 0.0000 -7.2852 D Electric field for dipole correction = 0.000000 0.000000 0.002014 Ry/Bohr/e siesta: 10 -117981.2427 -117981.2417 -117981.3171 0.0008 -5.0719 Dipole moment in unit cell = 0.0000 0.0000 -7.2830 D Electric field for dipole correction = 0.000000 0.000000 0.002013 Ry/Bohr/e siesta: 11 -117981.2427 -117981.2422 -117981.3176 0.0004 -5.0721 Dipole moment in unit cell = 0.0000 0.0000 -7.2867 D Electric field for dipole correction = 0.000000 0.000000 0.002014 Ry/Bohr/e siesta: E_KS(eV) = -117981.2422 siesta: Atomic forces (eV/Ang): 1 0.010305 -0.002628 -0.007667 2 0.003066 0.008539 -0.004945 3 0.008058 0.019159 0.000482 4 -0.003275 -0.002057 0.000730 5 -0.000524 0.010016 -0.001557 6 0.005756 -0.002726 0.012397 7 0.005095 -0.013702 0.019744 8 0.004798 0.001921 -0.002922 9 -0.013932 -0.006962 -0.002130 10 -0.000370 0.009986 -0.012325 11 0.000317 0.013004 -0.008271 12 0.004421 -0.031040 0.003025 13 0.015066 -0.004540 0.000994 14 0.001865 -0.008398 0.006637 15 -0.016003 -0.009269 0.000155 16 -0.005187 -0.012796 0.001697 17 0.001366 -0.003620 0.007792 18 -0.001403 -0.011065 -0.009597 19 0.001891 -0.011603 0.004020 20 -0.004957 -0.003026 -0.010282 21 -0.007021 -0.020272 -0.001437 22 -0.000125 0.005856 -0.014682 23 -0.009789 -0.021906 0.002891 24 -0.003761 0.010917 -0.005956 25 0.001317 -0.004350 0.008278 26 0.010107 0.006914 -0.002652 27 0.003011 -0.004833 0.010553 28 -0.008347 -0.001618 -0.002387 29 -0.000974 -0.008947 0.003522 30 -0.000648 0.009844 -0.004189 31 -0.002908 0.003585 -0.004206 32 -0.005777 -0.011203 -0.003020 33 0.002452 -0.000319 0.000380 34 0.001664 -0.011400 0.019605 35 0.001171 0.032901 0.005364 36 -0.011341 0.005399 -0.013400 37 0.001589 0.003945 0.008206 38 -0.005750 -0.004903 0.004851 39 -0.002011 0.005261 -0.009183 40 0.003543 -0.005729 0.007835 41 0.001350 0.009580 -0.009370 42 0.000115 -0.003847 0.004697 43 -0.006636 -0.026950 0.001302 44 0.009365 -0.004114 -0.001461 45 0.005653 -0.003321 -0.012280 46 -0.005640 0.007737 -0.002498 47 0.002628 -0.016045 -0.001054 48 -0.011785 -0.003407 0.002440 49 -0.001320 -0.012746 0.752929 50 0.001146 -0.012420 0.247940 51 0.000844 -0.009052 0.128829 52 0.071945 -0.040132 0.381295 53 0.000364 -0.014826 0.116078 54 -0.071681 -0.047631 0.381415 55 -0.054462 0.124821 0.603473 56 0.054705 -0.021231 0.194615 57 0.050262 0.118554 0.540638 58 -0.054972 -0.031188 0.143527 59 -0.002388 0.021638 0.197969 60 -0.002691 0.043010 0.020756 61 -0.013416 0.032792 0.140162 62 -0.005413 -0.061215 -0.052043 63 0.079407 0.006730 0.066257 64 0.022581 0.005015 0.038178 65 -0.057349 0.003731 0.069441 66 -0.008930 0.003474 0.043475 67 -0.002098 -0.039183 -0.100092 68 0.000536 0.054943 -0.145267 69 -0.052450 -0.065923 -0.109200 70 -0.026303 0.050907 -0.039471 71 0.058254 -0.064699 -0.117302 72 0.028367 0.058822 -0.042738 73 0.001684 0.003804 -0.053566 74 -0.000699 0.013406 -0.021291 75 -0.005350 0.003558 -0.033719 76 -0.000514 0.013229 0.003136 77 0.008164 0.002987 -0.037382 78 0.006162 0.011062 -0.006788 79 0.000293 0.007058 0.024005 80 0.000178 -0.011769 0.011108 81 0.007240 0.014686 -0.009217 82 0.005674 -0.012588 0.012929 83 -0.004806 0.015047 -0.004143 84 -0.004346 -0.015109 0.019717 85 -0.005392 0.035433 0.100194 86 -0.004218 0.038271 0.079935 87 -0.001857 0.034878 0.092078 88 -0.003844 0.042068 0.080852 89 0.005125 0.033788 0.107759 90 0.005080 0.037829 0.085593 91 -0.008382 -0.025448 -0.102129 92 -0.000938 -0.013013 -0.108168 93 0.000385 -0.026783 -0.099009 94 0.000959 -0.009369 -0.103873 95 0.007077 -0.028296 -0.110266 96 -0.000548 -0.007773 -0.104826 97 0.000199 0.023598 0.155801 98 0.001049 0.019677 0.159496 99 0.001380 0.022872 0.152568 100 0.001406 0.020967 0.158447 101 -0.001037 0.021692 0.152199 102 -0.000829 0.020318 0.158928 103 0.002126 -0.015308 0.013042 104 0.002150 -0.020716 0.015129 105 -0.002994 -0.014946 0.014765 106 -0.001381 -0.018963 0.013506 107 0.001228 -0.013916 0.015904 108 0.000404 -0.018174 0.017166 109 0.001567 -0.170432 -0.168375 110 0.000907 -0.169306 -0.171933 111 -0.001563 -0.169450 -0.168715 112 -0.000930 -0.168697 -0.171455 113 -0.001069 -0.168355 -0.168450 114 -0.000904 -0.170550 -0.171045 115 -0.001823 0.068011 -0.202109 116 -0.001812 0.071390 -0.203373 117 0.001034 0.067614 -0.200854 118 -0.000091 0.069632 -0.204304 119 0.000486 0.065795 -0.204691 120 0.000037 0.070982 -0.203131 121 -0.000582 0.067599 -0.342244 122 -0.000440 0.066146 -0.339163 123 0.000023 0.068473 -0.337197 124 0.000269 0.067172 -0.336029 125 0.000428 0.066961 -0.350151 126 0.000374 0.064825 -0.350484 127 -0.000085 -0.029859 -0.205079 128 -0.000026 -0.030550 -0.207309 129 0.000040 -0.030740 -0.210052 130 -0.000043 -0.031027 -0.209495 131 0.000058 -0.028736 -0.196776 132 -0.000000 -0.028931 -0.195699 133 0.010144 0.045139 -0.014612 ---------------------------------------- Tot 0.009577 -0.160682 -1.231853 ---------------------------------------- Max 0.752929 Res 0.097738 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.045139 constrained Stress-tensor-Voigt (kbar): -19.31 -18.70 -8.93 0.01 -0.47 -0.01 (Free)E + p*V (eV/cell) -117929.5390 Target enthalpy (eV/cell) -117981.3177 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.760 1.815 -0.021 1.737 1.744 1.737 -0.096 -0.084 -0.102 0.007 0.004 0.003 0.006 0.008 2 6.748 1.847 -0.027 1.662 1.903 1.623 -0.078 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 3 6.742 1.846 -0.026 1.644 1.898 1.641 -0.075 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 4 6.750 1.863 -0.033 1.632 1.868 1.671 -0.077 -0.132 -0.074 0.006 0.007 0.006 0.007 0.006 5 6.741 1.846 -0.026 1.644 1.898 1.640 -0.075 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 6 6.752 1.863 -0.033 1.633 1.870 1.672 -0.077 -0.133 -0.074 0.006 0.007 0.006 0.007 0.006 7 6.758 1.847 -0.028 1.625 1.925 1.655 -0.075 -0.143 -0.075 0.007 0.006 0.004 0.006 0.006 8 6.738 1.847 -0.025 1.635 1.888 1.651 -0.076 -0.134 -0.076 0.007 0.006 0.004 0.006 0.007 9 6.760 1.816 -0.021 1.737 1.745 1.737 -0.096 -0.084 -0.102 0.007 0.004 0.003 0.006 0.008 10 6.747 1.847 -0.027 1.662 1.902 1.623 -0.078 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.746 1.865 -0.033 1.661 1.873 1.631 -0.071 -0.133 -0.078 0.006 0.006 0.005 0.007 0.007 12 6.768 1.817 -0.023 1.745 1.744 1.742 -0.106 -0.085 -0.095 0.008 0.007 0.004 0.004 0.006 25 6.793 1.859 -0.040 1.760 1.739 1.746 -0.101 -0.105 -0.097 0.006 0.007 0.006 0.007 0.006 26 6.794 1.859 -0.040 1.747 1.754 1.749 -0.100 -0.107 -0.100 0.006 0.007 0.005 0.008 0.007 27 6.793 1.859 -0.040 1.760 1.739 1.746 -0.101 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.794 1.859 -0.040 1.747 1.753 1.749 -0.100 -0.107 -0.100 0.006 0.008 0.005 0.008 0.007 29 6.831 1.859 -0.046 1.784 1.746 1.771 -0.111 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.796 1.858 -0.040 1.756 1.739 1.755 -0.099 -0.105 -0.102 0.006 0.007 0.006 0.008 0.006 31 6.788 1.859 -0.039 1.746 1.751 1.740 -0.099 -0.107 -0.096 0.006 0.007 0.005 0.007 0.006 32 6.822 1.860 -0.045 1.775 1.739 1.774 -0.107 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.788 1.859 -0.039 1.746 1.751 1.740 -0.099 -0.107 -0.096 0.006 0.007 0.005 0.007 0.006 34 6.821 1.860 -0.045 1.774 1.739 1.773 -0.107 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 35 6.801 1.860 -0.042 1.747 1.754 1.755 -0.099 -0.108 -0.100 0.007 0.008 0.005 0.008 0.006 36 6.788 1.861 -0.040 1.736 1.753 1.745 -0.097 -0.107 -0.097 0.006 0.008 0.006 0.007 0.006 49 6.808 1.855 -0.040 1.757 1.752 1.759 -0.101 -0.104 -0.102 0.007 0.007 0.006 0.007 0.006 50 6.819 1.855 -0.042 1.769 1.752 1.763 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.828 1.854 -0.042 1.771 1.759 1.768 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.817 1.855 -0.041 1.767 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.828 1.854 -0.042 1.772 1.760 1.768 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.817 1.855 -0.041 1.767 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.811 1.856 -0.041 1.756 1.756 1.760 -0.101 -0.108 -0.101 0.007 0.008 0.006 0.008 0.007 56 6.825 1.856 -0.043 1.766 1.761 1.766 -0.105 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 57 6.811 1.856 -0.041 1.757 1.755 1.761 -0.101 -0.107 -0.101 0.007 0.008 0.006 0.008 0.007 58 6.824 1.856 -0.043 1.766 1.760 1.766 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.824 1.856 -0.043 1.766 1.761 1.765 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.831 1.855 -0.043 1.768 1.763 1.771 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.765 1.749 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.158 0.362 0.220 1.969 1.980 1.970 1.981 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.229 0.213 14 11.136 0.308 0.260 1.955 1.972 1.963 1.972 1.951 0.010 0.009 0.011 0.010 0.011 0.232 0.238 0.235 15 11.158 0.363 0.220 1.970 1.980 1.970 1.981 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.229 0.213 16 11.137 0.308 0.259 1.955 1.972 1.963 1.972 1.951 0.010 0.009 0.011 0.010 0.011 0.232 0.238 0.235 17 11.147 0.303 0.292 1.979 1.967 1.969 1.982 1.969 0.006 0.007 0.009 0.006 0.004 0.223 0.231 0.200 18 11.144 0.336 0.234 1.956 1.981 1.968 1.977 1.969 0.008 0.006 0.010 0.008 0.009 0.205 0.233 0.243 19 11.146 0.329 0.246 1.949 1.975 1.965 1.976 1.960 0.010 0.009 0.011 0.008 0.011 0.234 0.235 0.229 20 11.152 0.298 0.298 1.971 1.977 1.968 1.971 1.977 0.004 0.007 0.009 0.007 0.006 0.208 0.231 0.220 21 11.147 0.330 0.246 1.949 1.975 1.965 1.976 1.960 0.010 0.009 0.011 0.008 0.011 0.234 0.235 0.229 22 11.153 0.298 0.298 1.971 1.977 1.968 1.971 1.977 0.004 0.007 0.009 0.007 0.006 0.209 0.232 0.220 23 11.130 0.318 0.249 1.955 1.974 1.960 1.973 1.955 0.011 0.009 0.011 0.009 0.011 0.230 0.234 0.231 24 11.163 0.336 0.247 1.964 1.975 1.969 1.978 1.948 0.010 0.008 0.010 0.007 0.009 0.233 0.234 0.235 37 11.210 0.398 0.206 1.977 1.979 1.975 1.978 1.972 0.006 0.005 0.008 0.006 0.006 0.233 0.226 0.235 38 11.178 0.365 0.219 1.973 1.978 1.972 1.980 1.974 0.006 0.006 0.008 0.005 0.006 0.233 0.224 0.229 39 11.169 0.337 0.234 1.976 1.979 1.973 1.979 1.974 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 40 11.192 0.379 0.214 1.973 1.979 1.972 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.231 41 11.169 0.336 0.235 1.976 1.979 1.973 1.979 1.974 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 42 11.192 0.379 0.214 1.973 1.979 1.972 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.231 43 11.200 0.390 0.209 1.974 1.978 1.974 1.979 1.976 0.006 0.005 0.008 0.005 0.006 0.230 0.223 0.236 44 11.187 0.348 0.234 1.976 1.978 1.973 1.978 1.974 0.006 0.006 0.007 0.005 0.006 0.234 0.230 0.233 45 11.187 0.352 0.231 1.975 1.979 1.973 1.978 1.975 0.005 0.005 0.007 0.006 0.006 0.228 0.230 0.238 46 11.167 0.334 0.236 1.975 1.978 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.227 0.229 47 11.199 0.388 0.210 1.974 1.978 1.974 1.979 1.976 0.006 0.005 0.008 0.005 0.006 0.230 0.224 0.236 48 11.186 0.347 0.235 1.975 1.978 1.973 1.978 1.974 0.006 0.006 0.007 0.005 0.006 0.234 0.230 0.233 61 11.167 0.329 0.237 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.227 0.232 62 11.176 0.328 0.241 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.233 0.233 63 11.169 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.232 64 11.160 0.318 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.226 0.232 65 11.170 0.328 0.238 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 66 11.161 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.226 0.232 67 11.167 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.227 0.229 68 11.177 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.231 0.231 69 11.180 0.347 0.228 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.231 0.230 70 11.171 0.341 0.231 1.976 1.979 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.230 71 11.179 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.231 0.230 72 11.171 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.230 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.229 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.042 0.505 0.035 0.205 0.232 0.210 0.113 0.073 0.111 0.138 0.103 0.071 0.105 0.140 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 466 MB siesta: ============================== Begin CG move = 84 ============================== outcoor: Atomic coordinates (fractional): 0.46547170 0.42727734 0.38035508 1 1 O 0.48355713 0.91171150 0.37659380 1 2 O 0.98753485 0.16950720 0.37619011 1 3 O 0.98333170 0.67329775 0.37965331 1 4 O 0.64787179 0.16953840 0.37620392 1 5 O 0.65192133 0.67318489 0.37936590 1 6 O 0.81768167 0.42140006 0.37977869 1 7 O 0.81766189 0.92290341 0.37417379 1 8 O 0.17007157 0.42727079 0.38040676 1 9 O 0.15189603 0.91172500 0.37681218 1 10 O 0.31775241 0.15907241 0.37967775 1 11 O 0.31776623 0.64790718 0.38025493 1 12 O 0.65129294 0.33818483 0.36971901 2 13 Zn 0.65267672 0.83673351 0.36587279 2 14 Zn 0.98411988 0.33820030 0.36972735 2 15 Zn 0.98287819 0.83674348 0.36597226 2 16 Zn 0.31769039 0.30822535 0.36161479 2 17 Zn 0.31762090 0.82858390 0.36801605 2 18 Zn 0.48466935 0.07872268 0.36752817 2 19 Zn 0.50634538 0.59740771 0.36060947 2 20 Zn 0.15081089 0.07867337 0.36756425 2 21 Zn 0.12884396 0.59743238 0.36084871 2 22 Zn 0.81772267 0.09024951 0.36572607 2 23 Zn 0.81780331 0.58805129 0.36972508 2 24 Zn 0.64789555 0.33625649 0.32573453 1 25 O 0.65214113 0.82961586 0.32255583 1 26 O 0.98751685 0.33632121 0.32575408 1 27 O 0.98335329 0.82979584 0.32267294 1 28 O 0.31768794 0.33006694 0.32152930 1 29 O 0.31765594 0.82912673 0.32468592 1 30 O 0.48453566 0.08243812 0.32311188 1 31 O 0.48470126 0.58401996 0.32046408 1 32 O 0.15095885 0.08234799 0.32315983 1 33 O 0.15079239 0.58404409 0.32064937 1 34 O 0.81763896 0.08794536 0.32221001 1 35 O 0.81772736 0.58043030 0.32466139 1 36 O 0.81771481 0.41287414 0.31089845 2 37 Zn 0.81776336 0.92022701 0.30964372 2 38 Zn 0.14963980 0.41325889 0.30888986 2 39 Zn 0.15117860 0.91367242 0.30976919 2 40 Zn 0.48576006 0.41313635 0.30887936 2 41 Zn 0.48419867 0.91365910 0.30979907 2 42 Zn 0.64937487 0.17105059 0.30938669 2 43 Zn 0.65980623 0.66408243 0.30771877 2 44 Zn 0.31767413 0.16058187 0.30779196 2 45 Zn 0.31762969 0.67043560 0.30740067 2 46 Zn 0.98609647 0.17101339 0.30946178 2 47 Zn 0.97576728 0.66418537 0.30785982 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31784581 0.50060738 0.39191840 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 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 -7.2978 D Electric field for dipole correction = 0.000000 0.000000 0.002017 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.2429 -117981.2437 -117981.3192 0.0019 -5.0711 Dipole moment in unit cell = 0.0000 0.0000 -6.9011 D Electric field for dipole correction = 0.000000 0.000000 0.001907 Ry/Bohr/e siesta: 2 -117981.2664 -117981.2462 -117981.3214 0.0412 -5.0991 Dipole moment in unit cell = 0.0000 0.0000 -7.2891 D Electric field for dipole correction = 0.000000 0.000000 0.002015 Ry/Bohr/e siesta: 3 -117981.2428 -117981.2438 -117981.3272 0.0006 -5.0719 Dipole moment in unit cell = 0.0000 0.0000 -7.2848 D Electric field for dipole correction = 0.000000 0.000000 0.002014 Ry/Bohr/e siesta: 4 -117981.2427 -117981.2438 -117981.3192 0.0005 -5.0722 Dipole moment in unit cell = 0.0000 0.0000 -7.2845 D Electric field for dipole correction = 0.000000 0.000000 0.002013 Ry/Bohr/e siesta: E_KS(eV) = -117981.2434 siesta: Atomic forces (eV/Ang): 1 0.004339 0.000666 -0.007386 2 0.000695 0.005475 -0.008231 3 0.003115 0.014482 -0.001559 4 -0.005306 -0.004461 0.002112 5 0.001066 0.007119 -0.003041 6 0.004530 -0.007259 0.015056 7 0.004166 -0.006640 0.028336 8 0.003984 -0.001150 -0.003950 9 -0.007407 -0.002077 -0.002697 10 0.000770 0.009256 -0.015178 11 0.000368 0.012295 -0.010361 12 0.004012 -0.019334 -0.003832 13 0.015587 -0.002393 -0.001450 14 0.001590 -0.007778 0.011091 15 -0.015394 -0.006260 -0.003666 16 -0.003314 -0.010530 0.003055 17 0.001128 -0.001670 0.007709 18 -0.000622 -0.008946 -0.006192 19 0.001401 -0.008092 0.006422 20 0.000825 -0.000330 -0.016979 21 -0.005111 -0.018598 0.002185 22 -0.001433 0.006450 -0.007203 23 -0.006473 -0.015101 0.003625 24 -0.002859 0.008927 -0.008700 25 0.004445 -0.005891 0.008153 26 0.008957 0.000769 -0.003564 27 0.000203 -0.006526 0.010162 28 -0.008312 -0.005427 -0.004478 29 -0.001596 -0.005971 0.002638 30 -0.000756 0.008424 -0.005131 31 -0.002474 0.001996 -0.003738 32 -0.006028 -0.009727 -0.005800 33 0.002714 -0.000258 0.000360 34 0.003300 -0.011105 0.013736 35 0.000435 0.024420 0.003858 36 -0.007674 0.002381 -0.005199 37 0.000638 0.007187 0.003855 38 -0.003792 -0.002094 0.004702 39 -0.002644 0.001765 -0.006470 40 0.000413 -0.003154 0.009392 41 0.001840 0.002758 -0.002758 42 0.003011 -0.001157 0.005690 43 -0.010612 -0.017535 -0.003161 44 0.006250 -0.005252 -0.004890 45 0.003536 -0.004097 -0.011262 46 -0.005094 0.007239 0.000395 47 0.003825 -0.011116 -0.001346 48 -0.006612 -0.010034 0.003650 49 -0.001314 -0.012748 0.753784 50 0.000986 -0.011972 0.248440 51 0.001046 -0.008552 0.127652 52 0.072520 -0.040243 0.380670 53 0.000102 -0.014216 0.115154 54 -0.072256 -0.047583 0.380901 55 -0.054902 0.124293 0.604149 56 0.054870 -0.020929 0.195535 57 0.050614 0.118324 0.540914 58 -0.055755 -0.029975 0.143587 59 -0.002266 0.021657 0.197555 60 -0.002719 0.043085 0.020452 61 -0.013434 0.032941 0.140027 62 -0.005464 -0.061356 -0.051761 63 0.079547 0.006801 0.066066 64 0.022692 0.005103 0.037960 65 -0.057470 0.003773 0.069313 66 -0.008965 0.003496 0.043334 67 -0.002061 -0.039249 -0.100292 68 0.000563 0.054954 -0.145537 69 -0.052741 -0.066011 -0.109074 70 -0.026210 0.050916 -0.039686 71 0.058527 -0.064800 -0.117112 72 0.028273 0.058777 -0.042834 73 0.001683 0.003794 -0.053584 74 -0.000668 0.013413 -0.021129 75 -0.005387 0.003550 -0.033686 76 -0.000441 0.013204 0.003106 77 0.008186 0.002974 -0.037324 78 0.006060 0.011021 -0.006782 79 0.000281 0.006999 0.024028 80 0.000173 -0.011743 0.011108 81 0.007270 0.014727 -0.009100 82 0.005629 -0.012573 0.012920 83 -0.004833 0.015065 -0.004036 84 -0.004289 -0.015094 0.019710 85 -0.005409 0.035427 0.100205 86 -0.004224 0.038271 0.079938 87 -0.001856 0.034865 0.092064 88 -0.003838 0.042064 0.080867 89 0.005137 0.033787 0.107785 90 0.005085 0.037838 0.085620 91 -0.008384 -0.025444 -0.102176 92 -0.000953 -0.013020 -0.108200 93 0.000379 -0.026779 -0.099038 94 0.000953 -0.009377 -0.103891 95 0.007088 -0.028293 -0.110303 96 -0.000521 -0.007785 -0.104855 97 0.000195 0.023599 0.155817 98 0.001047 0.019707 0.159492 99 0.001386 0.022872 0.152580 100 0.001418 0.020981 0.158448 101 -0.001044 0.021688 0.152214 102 -0.000827 0.020334 0.158924 103 0.002122 -0.015331 0.013051 104 0.002151 -0.020739 0.015124 105 -0.002993 -0.014973 0.014773 106 -0.001388 -0.018986 0.013497 107 0.001233 -0.013936 0.015911 108 0.000407 -0.018187 0.017168 109 0.001570 -0.170420 -0.168418 110 0.000907 -0.169290 -0.171971 111 -0.001568 -0.169438 -0.168755 112 -0.000929 -0.168682 -0.171496 113 -0.001067 -0.168339 -0.168484 114 -0.000907 -0.170536 -0.171071 115 -0.001827 0.068001 -0.202128 116 -0.001811 0.071386 -0.203404 117 0.001039 0.067610 -0.200873 118 -0.000089 0.069629 -0.204337 119 0.000486 0.065786 -0.204715 120 0.000040 0.070978 -0.203169 121 -0.000585 0.067645 -0.341992 122 -0.000441 0.066191 -0.338912 123 0.000020 0.068523 -0.336954 124 0.000270 0.067212 -0.335780 125 0.000427 0.067002 -0.349909 126 0.000369 0.064867 -0.350236 127 -0.000084 -0.029901 -0.205394 128 -0.000025 -0.030595 -0.207630 129 0.000040 -0.030781 -0.210366 130 -0.000043 -0.031071 -0.209814 131 0.000058 -0.028778 -0.197092 132 -0.000001 -0.028975 -0.196019 133 0.007871 0.022632 -0.009261 ---------------------------------------- Tot 0.012358 -0.167293 -1.230775 ---------------------------------------- Max 0.753784 Res 0.097697 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.028336 constrained Stress-tensor-Voigt (kbar): -19.32 -18.71 -8.94 0.01 -0.46 -0.01 (Free)E + p*V (eV/cell) -117929.5243 Target enthalpy (eV/cell) -117981.3189 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.760 1.815 -0.021 1.737 1.744 1.737 -0.096 -0.084 -0.102 0.007 0.004 0.003 0.006 0.008 2 6.748 1.847 -0.027 1.662 1.903 1.623 -0.078 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 3 6.742 1.846 -0.026 1.644 1.898 1.641 -0.075 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 4 6.750 1.863 -0.033 1.632 1.868 1.671 -0.077 -0.132 -0.074 0.006 0.007 0.006 0.007 0.006 5 6.741 1.846 -0.026 1.644 1.898 1.640 -0.075 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 6 6.752 1.863 -0.033 1.633 1.870 1.672 -0.077 -0.133 -0.074 0.006 0.007 0.006 0.007 0.006 7 6.758 1.847 -0.028 1.625 1.925 1.655 -0.075 -0.143 -0.075 0.007 0.006 0.004 0.006 0.006 8 6.738 1.847 -0.025 1.635 1.888 1.651 -0.076 -0.134 -0.076 0.007 0.006 0.004 0.006 0.007 9 6.760 1.816 -0.021 1.737 1.745 1.737 -0.096 -0.084 -0.102 0.007 0.004 0.004 0.006 0.008 10 6.747 1.847 -0.027 1.662 1.902 1.623 -0.078 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.746 1.865 -0.033 1.661 1.873 1.631 -0.071 -0.133 -0.078 0.006 0.006 0.005 0.007 0.007 12 6.769 1.817 -0.023 1.745 1.744 1.742 -0.106 -0.085 -0.095 0.008 0.007 0.004 0.004 0.006 25 6.793 1.859 -0.040 1.760 1.739 1.746 -0.101 -0.105 -0.097 0.006 0.007 0.006 0.007 0.006 26 6.794 1.859 -0.040 1.747 1.754 1.749 -0.100 -0.107 -0.100 0.006 0.007 0.005 0.008 0.007 27 6.793 1.859 -0.040 1.760 1.739 1.746 -0.101 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.794 1.859 -0.040 1.747 1.753 1.749 -0.100 -0.107 -0.100 0.006 0.008 0.005 0.008 0.007 29 6.831 1.859 -0.046 1.784 1.746 1.771 -0.111 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.796 1.858 -0.040 1.756 1.739 1.755 -0.099 -0.105 -0.102 0.006 0.007 0.006 0.008 0.006 31 6.788 1.859 -0.039 1.746 1.751 1.740 -0.099 -0.107 -0.096 0.006 0.007 0.005 0.007 0.006 32 6.822 1.860 -0.045 1.775 1.739 1.774 -0.107 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.788 1.859 -0.039 1.746 1.751 1.740 -0.099 -0.107 -0.096 0.006 0.007 0.005 0.007 0.006 34 6.821 1.860 -0.045 1.774 1.739 1.773 -0.107 -0.100 -0.108 0.007 0.008 0.006 0.008 0.007 35 6.801 1.860 -0.042 1.747 1.754 1.755 -0.099 -0.108 -0.100 0.007 0.008 0.005 0.008 0.006 36 6.788 1.861 -0.040 1.736 1.753 1.745 -0.097 -0.107 -0.096 0.006 0.008 0.006 0.007 0.006 49 6.808 1.855 -0.040 1.757 1.752 1.759 -0.101 -0.104 -0.102 0.007 0.007 0.006 0.007 0.006 50 6.819 1.855 -0.042 1.769 1.752 1.763 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.828 1.854 -0.042 1.771 1.759 1.768 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.817 1.855 -0.041 1.767 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.829 1.854 -0.042 1.772 1.760 1.768 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.817 1.855 -0.041 1.767 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.811 1.856 -0.041 1.756 1.756 1.760 -0.101 -0.108 -0.101 0.007 0.008 0.006 0.008 0.007 56 6.825 1.856 -0.043 1.766 1.761 1.766 -0.105 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 57 6.811 1.856 -0.041 1.757 1.755 1.761 -0.101 -0.107 -0.101 0.007 0.008 0.006 0.008 0.007 58 6.824 1.856 -0.043 1.766 1.760 1.766 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.824 1.856 -0.043 1.766 1.761 1.765 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.831 1.855 -0.043 1.768 1.763 1.772 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.765 1.749 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.158 0.362 0.220 1.969 1.980 1.970 1.981 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.229 0.213 14 11.136 0.308 0.260 1.955 1.972 1.963 1.972 1.951 0.010 0.009 0.011 0.010 0.011 0.232 0.238 0.235 15 11.158 0.362 0.220 1.969 1.980 1.970 1.981 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.229 0.213 16 11.137 0.308 0.259 1.955 1.972 1.963 1.972 1.951 0.010 0.009 0.011 0.010 0.011 0.232 0.238 0.235 17 11.147 0.303 0.292 1.979 1.967 1.969 1.982 1.969 0.006 0.007 0.009 0.006 0.004 0.223 0.231 0.200 18 11.144 0.336 0.234 1.956 1.981 1.968 1.977 1.969 0.008 0.006 0.010 0.008 0.009 0.205 0.233 0.243 19 11.146 0.329 0.246 1.949 1.975 1.965 1.976 1.960 0.010 0.009 0.011 0.008 0.011 0.234 0.235 0.229 20 11.152 0.298 0.298 1.971 1.977 1.968 1.971 1.977 0.004 0.007 0.009 0.007 0.006 0.208 0.231 0.220 21 11.147 0.330 0.246 1.949 1.975 1.965 1.976 1.960 0.010 0.009 0.011 0.008 0.011 0.234 0.235 0.229 22 11.153 0.298 0.298 1.971 1.977 1.968 1.971 1.977 0.004 0.007 0.009 0.007 0.006 0.209 0.232 0.220 23 11.130 0.318 0.249 1.955 1.974 1.960 1.973 1.955 0.011 0.009 0.011 0.009 0.011 0.230 0.234 0.231 24 11.163 0.336 0.247 1.964 1.975 1.969 1.978 1.948 0.010 0.008 0.010 0.007 0.009 0.233 0.233 0.235 37 11.209 0.398 0.206 1.977 1.979 1.975 1.978 1.972 0.006 0.005 0.008 0.006 0.006 0.233 0.226 0.235 38 11.178 0.365 0.219 1.973 1.978 1.972 1.980 1.974 0.006 0.006 0.008 0.005 0.006 0.233 0.224 0.229 39 11.169 0.337 0.234 1.976 1.979 1.973 1.979 1.974 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 40 11.192 0.379 0.214 1.973 1.979 1.972 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.231 41 11.169 0.336 0.235 1.976 1.979 1.973 1.979 1.974 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 42 11.192 0.379 0.214 1.973 1.979 1.972 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.231 43 11.200 0.390 0.209 1.974 1.978 1.974 1.979 1.976 0.006 0.005 0.008 0.005 0.006 0.230 0.223 0.236 44 11.186 0.348 0.234 1.976 1.978 1.973 1.978 1.974 0.006 0.006 0.007 0.005 0.006 0.234 0.230 0.233 45 11.187 0.352 0.231 1.975 1.979 1.973 1.978 1.975 0.005 0.005 0.007 0.006 0.006 0.228 0.230 0.238 46 11.167 0.334 0.236 1.975 1.978 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.227 0.230 47 11.199 0.388 0.210 1.974 1.978 1.974 1.979 1.976 0.006 0.005 0.008 0.005 0.006 0.230 0.224 0.236 48 11.186 0.347 0.235 1.975 1.978 1.973 1.978 1.974 0.006 0.006 0.007 0.005 0.006 0.234 0.230 0.233 61 11.167 0.329 0.237 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.227 0.232 62 11.176 0.328 0.241 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.233 0.233 63 11.169 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.232 64 11.160 0.318 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.230 0.226 0.232 65 11.170 0.328 0.238 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 66 11.161 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.226 0.232 67 11.167 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.227 0.229 68 11.177 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.231 0.231 69 11.180 0.347 0.228 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.231 0.230 70 11.171 0.341 0.231 1.976 1.979 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.230 71 11.179 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.231 0.230 72 11.171 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.230 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.229 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.042 0.505 0.035 0.205 0.232 0.210 0.113 0.073 0.111 0.138 0.103 0.071 0.105 0.140 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 466 MB outcoor: Relaxed atomic coordinates (fractional): 0.46547170 0.42727734 0.38035508 1 1 O 0.48355713 0.91171150 0.37659380 1 2 O 0.98753485 0.16950720 0.37619011 1 3 O 0.98333170 0.67329775 0.37965331 1 4 O 0.64787179 0.16953840 0.37620392 1 5 O 0.65192133 0.67318489 0.37936590 1 6 O 0.81768167 0.42140006 0.37977869 1 7 O 0.81766189 0.92290341 0.37417379 1 8 O 0.17007157 0.42727079 0.38040676 1 9 O 0.15189603 0.91172500 0.37681218 1 10 O 0.31775241 0.15907241 0.37967775 1 11 O 0.31776623 0.64790718 0.38025493 1 12 O 0.65129294 0.33818483 0.36971901 2 13 Zn 0.65267672 0.83673351 0.36587279 2 14 Zn 0.98411988 0.33820030 0.36972735 2 15 Zn 0.98287819 0.83674348 0.36597226 2 16 Zn 0.31769039 0.30822535 0.36161479 2 17 Zn 0.31762090 0.82858390 0.36801605 2 18 Zn 0.48466935 0.07872268 0.36752817 2 19 Zn 0.50634538 0.59740771 0.36060947 2 20 Zn 0.15081089 0.07867337 0.36756425 2 21 Zn 0.12884396 0.59743238 0.36084871 2 22 Zn 0.81772267 0.09024951 0.36572607 2 23 Zn 0.81780331 0.58805129 0.36972508 2 24 Zn 0.64789555 0.33625649 0.32573453 1 25 O 0.65214113 0.82961586 0.32255583 1 26 O 0.98751685 0.33632121 0.32575408 1 27 O 0.98335329 0.82979584 0.32267294 1 28 O 0.31768794 0.33006694 0.32152930 1 29 O 0.31765594 0.82912673 0.32468592 1 30 O 0.48453566 0.08243812 0.32311188 1 31 O 0.48470126 0.58401996 0.32046408 1 32 O 0.15095885 0.08234799 0.32315983 1 33 O 0.15079239 0.58404409 0.32064937 1 34 O 0.81763896 0.08794536 0.32221001 1 35 O 0.81772736 0.58043030 0.32466139 1 36 O 0.81771481 0.41287414 0.31089845 2 37 Zn 0.81776336 0.92022701 0.30964372 2 38 Zn 0.14963980 0.41325889 0.30888986 2 39 Zn 0.15117860 0.91367242 0.30976919 2 40 Zn 0.48576006 0.41313635 0.30887936 2 41 Zn 0.48419867 0.91365910 0.30979907 2 42 Zn 0.64937487 0.17105059 0.30938669 2 43 Zn 0.65980623 0.66408243 0.30771877 2 44 Zn 0.31767413 0.16058187 0.30779196 2 45 Zn 0.31762969 0.67043560 0.30740067 2 46 Zn 0.98609647 0.17101339 0.30946178 2 47 Zn 0.97576728 0.66418537 0.30785982 2 48 Zn 0.81770449 0.41979898 0.26738811 1 49 O 0.81770047 0.91981995 0.26739269 1 50 O 0.15103262 0.41981411 0.26738434 1 51 O 0.15101920 0.91979804 0.26738546 1 52 O 0.48434681 0.41977865 0.26739505 1 53 O 0.48435429 0.91978456 0.26739562 1 54 O 0.65106106 0.17119090 0.26598039 1 55 O 0.65103845 0.67116467 0.26596033 1 56 O 0.98440000 0.17127269 0.26620172 1 57 O 0.98439024 0.67128466 0.26616487 1 58 O 0.31770592 0.17118889 0.26600145 1 59 O 0.31770029 0.67120133 0.26603591 1 60 O 0.81785604 0.08585028 0.25318465 2 61 Zn 0.81782626 0.58584536 0.25317597 2 62 Zn 0.48436129 0.08572978 0.25317119 2 63 Zn 0.48433814 0.58573550 0.25317118 2 64 Zn 0.15089631 0.08587663 0.25318598 2 65 Zn 0.15093456 0.58587068 0.25318250 2 66 Zn 0.31770291 0.33905248 0.25287577 2 67 Zn 0.31770080 0.83904706 0.25288041 2 68 Zn 0.98434679 0.33899844 0.25288698 2 69 Zn 0.98434394 0.83898309 0.25288924 2 70 Zn 0.65102127 0.33907182 0.25287449 2 71 Zn 0.65102520 0.83903062 0.25287686 2 72 Zn 0.81773622 0.08291934 0.21197944 1 73 O 0.81774619 0.58291281 0.21196733 1 74 O 0.48435519 0.08289726 0.21195359 1 75 O 0.48433033 0.58290517 0.21195140 1 76 O 0.15099315 0.08292207 0.21198131 1 77 O 0.15100162 0.58293520 0.21198228 1 78 O 0.31768553 0.34255540 0.21108109 1 79 O 0.31769460 0.84256000 0.21108650 1 80 O 0.98436870 0.34252698 0.21110121 1 81 O 0.98436541 0.84253534 0.21109754 1 82 O 0.65102584 0.34257251 0.21107718 1 83 O 0.65102916 0.84259429 0.21107191 1 84 O 0.98436805 0.17160526 0.20047372 2 85 Zn 0.98436924 0.67160923 0.20047100 2 86 Zn 0.31770246 0.17159840 0.20048044 2 87 Zn 0.31770266 0.67160772 0.20047832 2 88 Zn 0.65104576 0.17160304 0.20048609 2 89 Zn 0.65104372 0.67160307 0.20048718 2 90 Zn 0.15102567 0.42094907 0.19480246 2 91 Zn 0.15103192 0.92095083 0.19480859 2 92 Zn 0.81770908 0.42094306 0.19480601 2 93 Zn 0.81770982 0.92095751 0.19480539 2 94 Zn 0.48437366 0.42094667 0.19480358 2 95 Zn 0.48436878 0.92094669 0.19479981 2 96 Zn 0.31769187 0.17258373 0.15972293 1 97 O 0.31768135 0.67258546 0.15972226 1 98 O 0.98438037 0.17257757 0.15971886 1 99 O 0.98437619 0.67258287 0.15971748 1 100 O 0.65104947 0.17258779 0.15972614 1 101 O 0.65104347 0.67258826 0.15972689 1 102 O 0.81770071 0.42553784 0.15223246 1 103 O 0.81770291 0.92554168 0.15223321 1 104 O 0.48437979 0.42553958 0.15222971 1 105 O 0.48437606 0.92554126 0.15222945 1 106 O 0.15103518 0.42552643 0.15223413 1 107 O 0.15103620 0.92552738 0.15223322 1 108 O 0.48437673 0.09774137 0.14492559 2 109 Zn 0.48437322 0.59773511 0.14492646 2 110 Zn 0.15104542 0.09772534 0.14492135 2 111 Zn 0.15104060 0.59772204 0.14492015 2 112 Zn 0.81770575 0.09773097 0.14492368 2 113 Zn 0.81770072 0.59773257 0.14492338 2 114 Zn 0.98437046 0.32780435 0.13893143 2 115 Zn 0.98437680 0.82780836 0.13893004 2 116 Zn 0.65104312 0.32780636 0.13893294 2 117 Zn 0.65104549 0.82780912 0.13893428 2 118 Zn 0.31770975 0.32781242 0.13893290 2 119 Zn 0.31771014 0.82781005 0.13893218 2 120 Zn 0.48437727 0.23824099 0.11619495 1 121 O 0.48437658 0.73824318 0.11619703 1 122 O 0.81770394 0.23823732 0.11619164 1 123 O 0.81769815 0.73823989 0.11619092 1 124 O 0.15104093 0.23823806 0.11619185 1 125 O 0.15103898 0.73823522 0.11619108 1 126 O 0.48437979 0.22657553 0.09619547 3 127 H 0.48436999 0.72658353 0.09619850 3 128 H 0.81769390 0.22660075 0.09619352 3 129 H 0.81768693 0.72660500 0.09619265 3 130 H 0.15103819 0.22659239 0.09618799 3 131 H 0.15103658 0.72658692 0.09618697 3 132 H 0.31784581 0.50060738 0.39191840 4 133 Al coxmol: Writing XMOL coordinates into file pos-6.xyz coceri: Writing CERIUS coordinates into file pos-6.xtl Writing WFSX for COOP/COHP in pos-6.fullBZ.WFSX writewave: Wave Functions Coefficients Number of k-points = 5 Number of Spins = 1 Number of basis orbs = 1801 ****** k-point = 1 -0.113669 0.000000 0.000000 Spin component = 1 Num. wavefunctions = 1801 Use readwfsx utility to print wavefunction coefficients from WFSX file ****** k-point = 2 0.000000 0.000000 0.000000 Spin component = 1 Num. wavefunctions = 1801 Use readwfsx utility to print wavefunction coefficients from WFSX file ****** k-point = 3 -0.113669 0.098441 0.000000 Spin component = 1 Num. wavefunctions = 1801 Use readwfsx utility to print wavefunction coefficients from WFSX file ****** k-point = 4 0.000000 0.098441 0.000000 Spin component = 1 Num. wavefunctions = 1801 Use readwfsx utility to print wavefunction coefficients from WFSX file ****** k-point = 5 0.113669 0.098441 0.000000 Spin component = 1 Num. wavefunctions = 1801 Use readwfsx utility to print wavefunction coefficients from WFSX file siesta: Eigenvalues (eV): ik is eps 1 1 -23.84 -23.83 -23.78 -23.77 -23.67 -23.66 -23.40 -22.78 -22.74 -22.71 -22.58 -22.51 -22.48 -22.40 -22.39 -22.34 -22.32 -22.31 -22.28 -22.25 -22.22 -22.21 -22.18 -22.16 -22.14 -22.13 -22.12 -22.10 -22.09 -22.09 -22.07 -22.06 -22.04 -22.02 -22.02 -22.01 -22.00 -21.99 -21.98 -21.97 -21.96 -21.95 -21.94 -21.93 -21.91 -21.91 -21.90 -21.89 -21.88 -21.88 -21.87 -21.87 -21.86 -21.79 -21.75 -21.74 -21.66 -21.62 -21.54 -21.46 -21.42 -21.40 -21.34 -21.32 -21.26 -21.24 -12.36 -12.29 -12.16 -12.14 -12.13 -12.07 -11.84 -11.30 -11.28 -11.25 -11.22 -11.21 -11.21 -11.16 -11.13 -11.12 -11.11 -11.10 -11.10 -11.08 -11.08 -11.07 -11.06 -11.05 -11.04 -11.03 -11.03 -11.02 -11.01 -11.01 -11.01 -10.99 -10.99 -10.99 -10.98 -10.98 -10.98 -10.98 -10.96 -10.96 -10.96 -10.95 -10.95 -10.94 -10.93 -10.92 -10.91 -10.91 -10.91 -10.90 -10.90 -10.89 -10.89 -10.89 -10.88 -10.87 -10.87 -10.87 -10.86 -10.86 -10.86 -10.85 -10.85 -10.84 -10.83 -10.82 -10.82 -10.81 -10.80 -10.79 -10.79 -10.78 -10.78 -10.78 -10.78 -10.78 -10.77 -10.77 -10.76 -10.76 -10.75 -10.75 -10.74 -10.73 -10.73 -10.72 -10.72 -10.71 -10.71 -10.71 -10.70 -10.69 -10.69 -10.69 -10.69 -10.68 -10.67 -10.67 -10.67 -10.66 -10.66 -10.65 -10.65 -10.65 -10.65 -10.64 -10.63 -10.63 -10.63 -10.62 -10.61 -10.61 -10.60 -10.60 -10.59 -10.59 -10.58 -10.57 -10.57 -10.56 -10.55 -10.55 -10.54 -10.53 -10.53 -10.53 -10.52 -10.52 -10.51 -10.50 -10.50 -10.49 -10.49 -10.48 -10.47 -10.47 -10.46 -10.46 -10.45 -10.44 -10.43 -10.42 -10.41 -10.40 -10.40 -10.39 -10.38 -10.37 -10.37 -10.36 -10.36 -10.35 -10.35 -10.34 -10.34 -10.34 -10.33 -10.33 -10.32 -10.32 -10.31 -10.30 -10.29 -10.29 -10.29 -10.28 -10.28 -10.27 -10.27 -10.26 -10.26 -10.25 -10.24 -10.23 -10.23 -10.22 -10.20 -10.20 -10.19 -10.19 -10.18 -10.17 -10.16 -10.15 -10.15 -10.14 -10.14 -10.13 -10.12 -10.12 -10.12 -10.11 -10.10 -10.10 -10.09 -10.09 -10.08 -10.08 -10.07 -10.06 -10.05 -10.04 -10.03 -10.02 -10.01 -10.01 -10.01 -10.00 -10.00 -9.99 -9.99 -9.98 -9.98 -9.98 -9.98 -9.97 -9.97 -9.97 -9.96 -9.96 -9.95 -9.95 -9.94 -9.94 -9.94 -9.93 -9.93 -9.93 -9.92 -9.92 -9.91 -9.91 -9.90 -9.90 -9.90 -9.90 -9.89 -9.89 -9.88 -9.88 -9.87 -9.86 -9.86 -9.86 -9.86 -9.85 -9.85 -9.85 -9.84 -9.84 -9.84 -9.83 -9.83 -9.83 -9.81 -9.81 -9.81 -9.81 -9.81 -9.80 -9.80 -9.80 -9.79 -9.79 -9.79 -9.78 -9.77 -9.77 -9.77 -9.76 -9.75 -9.75 -9.75 -9.74 -9.74 -9.73 -9.73 -9.72 -9.71 -9.71 -9.70 -9.70 -9.69 -9.69 -9.68 -9.68 -9.67 -9.66 -9.66 -9.65 -9.64 -9.63 -9.63 -9.62 -9.61 -9.61 -9.60 -9.58 -9.58 -9.57 -9.54 -9.53 -9.52 -9.52 -9.46 -9.44 -9.39 -9.32 -9.25 -9.20 -9.13 -9.11 -9.08 -9.08 -9.03 -9.00 -9.00 -8.99 -8.97 -8.95 -8.93 -8.90 -8.87 -8.87 -8.83 -8.81 -8.81 -8.78 -8.74 -8.71 -8.70 -8.68 -8.67 -8.64 -8.61 -8.59 -8.56 -8.55 -8.49 -8.48 -8.43 -8.40 -8.38 -8.37 -8.32 -8.25 -8.24 -8.19 -8.14 -8.13 -8.11 -8.09 -8.03 -8.02 -8.01 -7.97 -7.96 -7.92 -7.91 -7.90 -7.88 -7.81 -7.81 -7.76 -7.74 -7.72 -7.66 -7.64 -7.59 -7.56 -7.54 -7.52 -7.51 -7.50 -7.48 -7.46 -7.45 -7.43 -7.42 -7.38 -7.37 -7.34 -7.30 -7.28 -7.23 -7.22 -7.20 -7.19 -7.16 -7.15 -7.13 -7.10 -7.09 -7.06 -7.05 -7.03 -7.02 -7.01 -6.99 -6.95 -6.91 -6.90 -6.88 -6.86 -6.85 -6.83 -6.81 -6.81 -6.79 -6.75 -6.75 -6.73 -6.72 -6.71 -6.69 -6.67 -6.63 -6.63 -6.60 -6.58 -6.57 -6.55 -6.55 -6.53 -6.50 -6.49 -6.48 -6.46 -6.44 -6.42 -6.40 -6.40 -6.37 -6.36 -6.35 -6.32 -6.31 -6.30 -6.27 -6.26 -6.24 -6.22 -6.21 -6.19 -6.18 -6.16 -6.15 -6.13 -6.10 -6.09 -6.07 -6.05 -6.03 -6.03 -6.01 -6.00 -5.99 -5.96 -5.95 -5.95 -5.93 -5.92 -5.90 -5.89 -5.86 -5.84 -5.83 -5.82 -5.79 -5.78 -5.78 -5.77 -5.75 -5.69 -5.67 -5.64 -5.62 -5.60 -5.58 -5.56 -5.55 -5.51 -5.48 -5.46 -5.42 -5.40 -5.38 -5.36 -5.30 -5.27 -5.24 -5.22 -5.21 -5.20 -5.18 -5.14 -5.08 -4.99 -3.25 -2.93 -2.30 -2.15 -1.64 -1.42 -1.41 -1.25 -0.95 -0.86 -0.80 -0.73 -0.68 -0.53 -0.41 -0.35 -0.16 -0.15 -0.00 0.16 0.25 0.29 0.36 0.38 0.48 0.49 0.60 0.67 0.72 0.77 0.88 0.92 1.01 1.09 1.11 1.13 1.18 1.26 1.30 1.40 1.41 1.43 1.45 1.59 1.62 1.65 1.70 1.72 1.77 1.83 1.86 1.92 1.99 2.02 2.11 2.11 2.18 2.25 2.27 2.35 2.41 2.42 2.49 2.52 2.59 2.65 2.72 2.87 2.90 2.96 3.07 3.09 3.09 3.11 3.16 3.22 3.27 3.28 3.36 3.42 3.45 3.50 3.59 3.60 3.64 3.68 3.77 3.78 3.82 3.86 3.90 3.94 3.97 3.98 4.02 4.05 4.09 4.17 4.23 4.26 4.33 4.39 4.42 4.44 4.49 4.61 4.63 4.66 4.70 4.73 4.76 4.84 4.92 4.95 5.01 5.04 5.06 5.15 5.18 5.20 5.24 5.24 5.30 5.34 5.42 5.48 5.52 5.54 5.60 5.66 5.70 5.72 5.83 5.89 5.94 5.97 6.00 6.04 6.07 6.11 6.18 6.22 6.24 6.28 6.32 6.35 6.43 6.45 6.49 6.52 6.53 6.58 6.66 6.71 6.78 6.87 6.91 6.98 7.02 7.08 7.09 7.11 7.13 7.17 7.21 7.29 7.33 7.42 7.54 7.56 7.59 7.64 7.73 7.78 7.83 7.91 7.95 7.99 8.05 8.08 8.10 8.19 8.25 8.31 8.35 8.38 8.44 8.46 8.50 8.51 8.52 8.57 8.66 8.70 8.73 8.74 8.76 8.79 8.82 8.89 8.90 8.93 8.96 8.97 8.99 9.03 9.09 9.16 9.19 9.23 9.26 9.30 9.32 9.36 9.38 9.41 9.47 9.49 9.53 9.60 9.61 9.65 9.66 9.68 9.69 9.74 9.76 9.81 9.89 9.90 9.93 9.98 10.03 10.09 10.09 10.16 10.17 10.21 10.24 10.33 10.40 10.46 10.50 10.57 10.61 10.63 10.69 10.75 10.76 10.81 11.00 11.01 11.15 11.18 11.39 11.51 11.55 11.65 11.66 11.92 12.11 12.18 12.35 12.36 12.74 13.99 14.42 14.50 14.84 15.44 15.92 16.09 16.11 16.13 16.43 16.49 16.54 16.77 17.23 17.52 17.88 18.24 18.27 18.36 18.46 18.66 18.79 18.95 19.15 19.39 19.45 19.53 19.83 19.86 19.99 20.15 20.21 20.45 20.55 20.78 20.87 20.96 20.99 21.05 21.22 21.53 21.54 21.63 21.85 21.96 21.97 22.11 22.35 22.68 22.78 22.90 23.10 23.49 23.56 23.73 23.76 23.87 24.13 24.23 24.46 24.62 24.96 25.02 25.09 25.23 25.36 25.40 25.63 25.95 26.34 26.39 26.51 26.55 27.03 27.10 27.40 27.52 27.74 27.80 27.84 27.97 28.16 28.20 28.32 28.34 28.39 28.43 28.46 28.47 28.57 28.61 28.67 28.74 28.78 28.88 28.94 29.04 29.06 29.20 29.21 29.29 29.37 29.41 29.45 29.48 29.52 29.59 29.72 29.75 29.77 29.83 29.85 29.88 29.94 30.01 30.09 30.13 30.19 30.21 30.27 30.31 30.32 30.43 30.46 30.46 30.50 30.53 30.55 30.60 30.67 30.73 30.74 30.80 30.82 30.84 30.87 30.89 30.92 30.94 30.94 30.98 31.04 31.06 31.10 31.15 31.18 31.19 31.29 31.30 31.36 31.44 31.45 31.49 31.51 31.57 31.60 31.61 31.64 31.67 31.70 31.73 31.82 31.84 31.89 31.91 31.94 31.97 32.00 32.00 32.05 32.09 32.14 32.16 32.19 32.21 32.26 32.29 32.30 32.33 32.36 32.43 32.45 32.46 32.49 32.50 32.55 32.56 32.57 32.62 32.63 32.67 32.68 32.71 32.74 32.76 32.82 32.83 32.85 32.87 32.89 32.96 32.96 32.99 33.03 33.06 33.09 33.10 33.11 33.14 33.17 33.19 33.20 33.22 33.25 33.26 33.28 33.30 33.35 33.37 33.38 33.44 33.47 33.50 33.53 33.56 33.60 33.61 33.62 33.66 33.67 33.70 33.72 33.74 33.82 33.83 33.86 33.87 33.89 33.90 33.97 33.98 34.01 34.04 34.11 34.13 34.17 34.19 34.22 34.27 34.30 34.34 34.37 34.38 34.39 34.40 34.45 34.46 34.51 34.54 34.56 34.61 34.65 34.67 34.73 34.74 34.77 34.78 34.83 34.86 34.88 34.92 34.92 34.94 34.96 34.96 34.98 35.00 35.05 35.06 35.08 35.14 35.15 35.16 35.20 35.22 35.27 35.30 35.33 35.35 35.37 35.38 35.46 35.47 35.54 35.58 35.60 35.64 35.65 35.68 35.70 35.74 35.75 35.78 35.80 35.85 35.86 35.90 35.96 36.00 36.04 36.06 36.10 36.16 36.18 36.20 36.22 36.24 36.26 36.31 36.32 36.37 36.40 36.42 36.45 36.50 36.51 36.63 36.64 36.90 36.99 37.00 37.03 37.08 37.17 37.26 37.32 37.38 37.56 37.61 37.85 37.98 38.00 38.00 38.04 38.09 38.19 38.46 38.54 38.59 38.61 38.73 38.78 38.82 38.91 39.20 39.36 39.40 39.48 39.63 39.65 39.72 39.85 39.90 39.91 40.06 40.15 40.27 40.53 40.66 40.95 41.01 41.19 41.39 41.40 41.46 41.47 41.61 41.70 41.82 41.96 42.09 42.21 42.33 42.46 42.58 42.69 42.92 43.15 43.21 43.28 43.31 43.48 43.63 43.85 43.92 44.01 44.16 44.42 44.45 44.47 44.53 44.67 44.68 44.90 44.98 45.03 45.16 45.25 45.29 45.35 45.44 45.65 45.75 45.86 45.91 45.98 46.01 46.04 46.08 46.25 46.28 46.34 46.42 46.50 46.58 46.69 46.71 46.82 46.94 47.02 47.11 47.12 47.16 47.24 47.33 47.39 47.42 47.49 47.55 47.61 47.73 47.75 47.84 47.88 47.95 47.96 48.03 48.04 48.15 48.19 48.20 48.28 48.30 48.32 48.38 48.43 48.46 48.53 48.64 48.65 48.68 48.74 48.80 48.90 48.95 48.96 48.98 49.09 49.13 49.18 49.24 49.31 49.35 49.44 49.53 49.56 49.58 49.66 49.69 49.74 49.78 49.82 49.87 49.92 50.00 50.03 50.06 50.18 50.20 50.26 50.28 50.32 50.38 50.40 50.47 50.50 50.52 50.59 50.60 50.66 50.69 50.72 50.79 50.85 50.87 50.92 50.94 51.00 51.03 51.13 51.20 51.24 51.28 51.34 51.37 51.42 51.44 51.52 51.56 51.59 51.66 51.67 51.70 51.83 51.86 51.90 51.94 52.02 52.04 52.14 52.17 52.31 52.34 52.39 52.48 52.53 52.57 52.59 52.64 52.75 52.77 52.85 52.91 52.97 53.04 53.08 53.17 53.19 53.27 53.32 53.36 53.43 53.47 53.52 53.56 53.62 53.64 53.76 53.83 53.85 53.90 53.96 53.97 54.00 54.09 54.15 54.16 54.22 54.32 54.38 54.42 54.49 54.50 54.55 54.56 54.64 54.67 54.78 54.85 54.92 54.95 55.01 55.10 55.24 55.30 55.33 55.44 55.62 55.77 55.87 55.95 56.09 56.13 56.29 56.39 56.49 56.57 56.74 57.05 57.19 57.30 57.46 57.64 57.90 58.21 58.22 58.23 58.32 58.38 58.50 58.51 58.59 58.75 58.84 58.97 59.12 59.15 59.30 59.32 59.56 59.62 59.88 60.00 60.16 60.36 60.70 60.80 60.84 60.92 61.04 61.47 61.68 61.89 62.17 62.43 62.52 62.60 62.71 62.94 63.24 63.30 63.39 63.47 63.65 63.80 63.89 64.27 64.50 64.70 65.14 65.40 65.59 65.74 66.07 66.16 66.26 66.32 66.47 66.93 67.45 67.61 67.75 67.95 68.27 69.01 69.45 82.42 83.14 83.28 83.29 83.86 84.31 97.91 98.41 98.85 99.07 100.37 100.57 100.64 100.99 101.55 101.73 101.76 101.92 101.99 102.06 102.43 102.55 102.61 102.63 102.96 103.16 103.38 103.56 103.86 103.97 104.00 104.13 104.21 104.30 104.38 104.49 104.59 104.73 104.84 104.93 105.05 105.29 105.33 105.47 105.54 105.63 105.70 105.80 105.81 105.88 105.98 106.03 106.14 106.25 106.32 106.38 106.43 106.50 106.63 106.69 106.76 106.85 106.92 106.97 107.07 107.10 107.17 107.25 107.33 107.41 107.47 107.72 107.76 107.96 108.04 108.07 108.19 108.26 108.41 108.48 108.60 108.70 108.77 108.81 109.05 109.19 109.26 109.34 109.35 109.66 109.72 109.86 109.94 109.96 110.04 110.10 110.15 110.23 110.30 110.33 110.39 110.47 110.55 110.66 110.73 110.84 110.92 110.96 111.01 111.12 111.19 111.27 111.34 111.38 111.44 111.59 111.60 111.68 111.69 111.80 112.07 112.10 112.24 112.25 112.44 112.55 112.64 112.83 113.13 113.30 113.36 113.45 113.47 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4.39 4.47 4.53 4.56 4.61 4.62 4.66 4.77 4.81 4.83 4.90 4.95 5.01 5.04 5.07 5.08 5.21 5.25 5.40 5.45 5.46 5.51 5.57 5.61 5.66 5.75 5.78 5.82 5.89 5.92 5.95 5.98 5.99 6.03 6.09 6.11 6.22 6.25 6.30 6.33 6.39 6.42 6.49 6.53 6.55 6.61 6.63 6.64 6.69 6.74 6.76 6.84 6.92 6.94 6.96 7.00 7.03 7.09 7.17 7.21 7.26 7.35 7.42 7.48 7.55 7.62 7.68 7.75 7.76 7.79 7.81 7.87 7.91 7.96 7.97 8.04 8.10 8.14 8.17 8.21 8.25 8.28 8.33 8.39 8.44 8.48 8.54 8.62 8.65 8.66 8.72 8.76 8.78 8.79 8.86 8.90 8.91 8.93 8.96 8.99 9.04 9.07 9.11 9.13 9.15 9.18 9.22 9.25 9.29 9.31 9.37 9.41 9.44 9.47 9.51 9.59 9.62 9.66 9.71 9.73 9.77 9.79 9.84 9.88 9.91 9.95 10.00 10.01 10.04 10.07 10.13 10.16 10.22 10.24 10.28 10.32 10.38 10.42 10.47 10.54 10.57 10.60 10.69 10.74 10.79 10.79 10.81 10.87 11.15 11.23 11.35 11.62 11.63 11.63 11.80 11.98 12.13 12.16 12.36 12.36 12.56 14.01 14.43 14.52 15.01 15.31 16.08 16.10 16.29 16.50 16.52 16.62 16.95 17.09 17.71 18.04 18.12 18.23 18.30 18.40 18.61 18.73 18.81 18.91 18.97 19.04 19.17 19.32 19.43 19.69 19.75 19.90 20.03 20.21 20.35 20.49 20.54 20.72 20.83 20.95 21.06 21.23 21.33 21.40 21.51 21.66 21.70 21.89 21.98 22.09 22.33 22.53 22.88 23.08 23.23 23.41 23.64 23.84 23.91 24.18 24.26 24.34 24.60 24.67 24.75 25.02 25.16 25.24 25.48 25.83 26.27 26.56 26.82 26.86 26.93 27.04 27.69 27.76 27.79 27.94 27.98 28.07 28.13 28.20 28.25 28.29 28.39 28.43 28.49 28.55 28.60 28.65 28.73 28.82 28.86 28.88 28.91 28.98 29.07 29.19 29.23 29.27 29.32 29.37 29.46 29.57 29.62 29.71 29.72 29.75 29.81 29.89 29.92 30.02 30.06 30.08 30.12 30.16 30.23 30.27 30.32 30.41 30.42 30.49 30.51 30.56 30.60 30.64 30.66 30.67 30.74 30.77 30.80 30.85 30.89 30.93 30.95 31.03 31.06 31.10 31.16 31.19 31.20 31.24 31.29 31.34 31.35 31.39 31.42 31.47 31.49 31.52 31.54 31.56 31.57 31.60 31.64 31.65 31.70 31.72 31.76 31.79 31.82 31.86 31.88 31.90 31.95 31.98 31.99 32.03 32.05 32.09 32.11 32.14 32.16 32.19 32.20 32.24 32.28 32.30 32.33 32.34 32.39 32.42 32.44 32.48 32.51 32.54 32.58 32.62 32.63 32.67 32.72 32.75 32.76 32.78 32.83 32.84 32.85 32.90 32.94 32.96 32.98 33.00 33.04 33.07 33.10 33.11 33.14 33.16 33.18 33.20 33.23 33.29 33.31 33.33 33.36 33.38 33.42 33.43 33.46 33.49 33.53 33.55 33.57 33.58 33.62 33.63 33.66 33.69 33.70 33.72 33.73 33.79 33.80 33.81 33.84 33.87 33.91 33.92 33.94 34.00 34.02 34.04 34.07 34.08 34.11 34.15 34.16 34.18 34.22 34.23 34.29 34.29 34.32 34.37 34.41 34.43 34.44 34.48 34.53 34.54 34.55 34.58 34.62 34.65 34.68 34.71 34.74 34.78 34.80 34.84 34.86 34.87 34.90 34.95 34.98 35.01 35.02 35.05 35.09 35.11 35.12 35.14 35.16 35.20 35.23 35.27 35.28 35.33 35.35 35.41 35.43 35.45 35.47 35.52 35.56 35.60 35.63 35.66 35.69 35.72 35.78 35.83 35.84 35.90 35.94 35.97 35.99 36.03 36.05 36.09 36.12 36.17 36.20 36.22 36.27 36.28 36.29 36.36 36.39 36.46 36.49 36.50 36.53 36.57 36.61 36.73 36.75 36.79 36.83 36.90 37.00 37.09 37.26 37.34 37.45 37.48 37.49 37.54 37.87 37.90 37.95 37.99 38.09 38.17 38.32 38.41 38.53 38.56 38.64 38.71 38.75 38.81 38.83 38.91 38.97 39.15 39.36 39.47 39.65 39.67 39.72 39.90 39.93 40.05 40.15 40.31 40.42 40.54 40.72 40.91 40.99 41.22 41.33 41.39 41.48 41.56 41.62 41.70 41.85 41.97 42.08 42.13 42.31 42.46 42.52 42.72 42.80 43.15 43.26 43.32 43.44 43.64 43.87 44.13 44.21 44.27 44.44 44.57 44.72 44.74 44.91 44.98 45.06 45.18 45.22 45.29 45.41 45.44 45.50 45.56 45.67 45.76 45.82 45.96 46.02 46.11 46.18 46.26 46.30 46.36 46.39 46.48 46.50 46.54 46.57 46.67 46.71 46.79 46.87 46.92 46.96 47.05 47.15 47.19 47.27 47.37 47.38 47.43 47.57 47.61 47.62 47.76 47.78 47.85 47.91 47.95 47.98 48.04 48.11 48.14 48.22 48.31 48.34 48.39 48.46 48.52 48.54 48.58 48.67 48.69 48.71 48.81 48.88 48.96 49.00 49.06 49.08 49.17 49.22 49.27 49.34 49.41 49.49 49.52 49.55 49.60 49.63 49.69 49.73 49.77 49.81 49.84 49.91 49.93 49.99 50.08 50.11 50.13 50.20 50.26 50.29 50.31 50.37 50.42 50.47 50.55 50.60 50.64 50.68 50.71 50.77 50.79 50.86 50.91 50.95 51.00 51.02 51.04 51.12 51.14 51.20 51.23 51.29 51.33 51.39 51.46 51.48 51.52 51.58 51.62 51.65 51.70 51.74 51.78 51.85 51.90 51.95 52.01 52.09 52.19 52.24 52.27 52.36 52.45 52.47 52.53 52.62 52.66 52.71 52.75 52.83 52.87 52.90 52.96 52.99 53.04 53.09 53.18 53.23 53.30 53.32 53.35 53.40 53.52 53.57 53.63 53.69 53.80 53.89 53.94 53.98 54.06 54.10 54.14 54.19 54.20 54.30 54.36 54.45 54.46 54.56 54.63 54.70 54.74 54.79 54.83 54.86 54.92 55.01 55.10 55.16 55.26 55.34 55.37 55.41 55.52 55.59 55.67 55.76 55.87 56.05 56.08 56.11 56.19 56.51 56.55 56.74 56.82 57.05 57.17 57.27 57.44 57.65 57.72 57.87 57.98 58.24 58.31 58.43 58.52 58.56 58.59 58.71 58.77 59.00 59.10 59.13 59.22 59.33 59.62 59.77 60.11 60.28 60.65 60.73 60.77 60.78 61.34 61.63 61.77 62.17 62.46 62.48 62.67 62.82 63.01 63.06 63.14 63.32 63.36 63.49 63.57 63.67 63.87 64.07 64.17 64.36 64.99 65.16 65.48 65.54 65.67 65.79 66.00 66.42 66.53 66.58 67.19 67.31 67.50 67.64 68.05 68.22 68.90 68.93 82.93 83.17 83.24 83.49 83.78 83.86 98.43 98.96 99.37 99.65 99.82 100.43 100.71 100.94 100.96 101.19 101.22 101.53 101.98 102.22 102.35 102.59 102.71 102.87 103.04 103.31 103.48 103.65 103.67 103.96 104.09 104.13 104.23 104.36 104.45 104.50 104.67 104.75 104.89 105.05 105.10 105.14 105.26 105.33 105.48 105.55 105.61 105.69 105.72 105.84 105.93 105.98 106.07 106.15 106.29 106.34 106.42 106.49 106.58 106.75 106.80 106.85 106.92 107.00 107.12 107.20 107.33 107.36 107.40 107.56 107.63 107.73 107.86 107.92 108.00 108.21 108.26 108.36 108.42 108.55 108.59 108.73 108.81 108.87 109.03 109.08 109.16 109.31 109.44 109.54 109.64 109.68 109.74 109.89 109.98 110.09 110.14 110.17 110.31 110.38 110.44 110.49 110.52 110.68 110.78 110.79 110.98 111.04 111.07 111.14 111.19 111.21 111.24 111.32 111.42 111.49 111.57 111.70 111.80 111.88 111.99 112.07 112.21 112.36 112.47 112.67 112.71 112.77 112.80 113.16 113.35 113.46 113.48 113.68 114.85 114.91 115.02 115.13 115.15 115.36 116.00 116.17 116.62 116.90 117.31 117.56 117.90 118.06 118.15 118.29 118.68 118.81 118.94 119.05 119.09 119.20 119.30 119.37 119.46 119.57 119.64 119.71 119.81 119.91 119.97 120.08 120.19 120.28 120.32 120.41 120.63 120.69 120.77 120.92 120.98 121.03 121.12 121.25 121.47 121.56 121.68 121.74 121.80 122.05 122.17 122.21 122.32 122.41 122.57 122.68 122.78 122.84 122.99 123.04 123.24 123.29 123.48 123.55 123.65 123.74 123.82 123.87 123.91 123.99 124.05 124.15 124.27 124.32 124.44 124.62 124.75 124.82 124.91 124.93 125.09 125.26 125.33 125.46 125.49 125.58 125.61 125.74 125.82 125.87 125.99 126.01 126.08 126.18 126.32 126.39 126.43 126.46 126.53 126.59 126.67 126.76 126.82 126.85 126.94 127.06 127.12 127.15 127.22 127.32 127.38 127.48 127.55 127.64 127.68 127.78 127.85 127.94 127.99 128.05 128.09 128.19 128.28 128.31 128.38 128.40 128.47 128.52 128.66 128.70 128.79 128.90 128.96 129.05 129.12 129.16 129.30 129.38 129.52 129.59 129.60 129.61 129.69 129.77 129.89 129.94 130.04 130.14 130.17 130.21 130.34 130.42 130.54 130.67 130.78 130.84 130.91 131.07 131.12 131.29 131.31 131.38 131.49 131.55 131.68 131.79 131.88 132.03 132.82 133.46 134.17 134.79 siesta: Fermi energy = -5.072237 eV siesta: PDOS info: siesta: e1, e2, sigma, nhist: -15.00 eV 10.00 eV 0.10 eV 500 siesta: Program's energy decomposition (eV): siesta: Ebs = -11973.374842 siesta: Eions = 140156.437305 siesta: Ena = 12218.261462 siesta: Ekin = 113803.273865 siesta: Enl = -83796.188188 siesta: DEna = -247.156210 siesta: DUscf = 52.877544 siesta: DUext = 0.078510 siesta: Exc = -19855.953109 siesta: eta*DQ = 0.000000 siesta: Emadel = 0.000000 siesta: Emeta = 0.000000 siesta: Emolmec = 0.000000 siesta: Ekinion = 0.000000 siesta: Eharris = -117981.242722 siesta: Etot = -117981.243430 siesta: FreeEng = -117981.318914 siesta: Final energy (eV): siesta: Band Struct. = -11973.374842 siesta: Kinetic = 113803.273865 siesta: Hartree = 2163937.153058 siesta: Ext. field = 0.078510 siesta: Exch.-corr. = -19855.953109 siesta: Ion-electron =-4427935.919009 siesta: Ion-ion = 2052070.123255 siesta: Ekinion = 0.000000 siesta: Total = -117981.243430 siesta: Atomic forces (eV/Ang): siesta: 1 0.004339 0.000666 -0.007386 siesta: 2 0.000695 0.005475 -0.008231 siesta: 3 0.003115 0.014482 -0.001559 siesta: 4 -0.005306 -0.004461 0.002112 siesta: 5 0.001066 0.007119 -0.003041 siesta: 6 0.004530 -0.007259 0.015056 siesta: 7 0.004166 -0.006640 0.028336 siesta: 8 0.003984 -0.001150 -0.003950 siesta: 9 -0.007407 -0.002077 -0.002697 siesta: 10 0.000770 0.009256 -0.015178 siesta: 11 0.000368 0.012295 -0.010361 siesta: 12 0.004012 -0.019334 -0.003832 siesta: 13 0.015587 -0.002393 -0.001450 siesta: 14 0.001590 -0.007778 0.011091 siesta: 15 -0.015394 -0.006260 -0.003666 siesta: 16 -0.003314 -0.010530 0.003055 siesta: 17 0.001128 -0.001670 0.007709 siesta: 18 -0.000622 -0.008946 -0.006192 siesta: 19 0.001401 -0.008092 0.006422 siesta: 20 0.000825 -0.000330 -0.016979 siesta: 21 -0.005111 -0.018598 0.002185 siesta: 22 -0.001433 0.006450 -0.007203 siesta: 23 -0.006473 -0.015101 0.003625 siesta: 24 -0.002859 0.008927 -0.008700 siesta: 25 0.004445 -0.005891 0.008153 siesta: 26 0.008957 0.000769 -0.003564 siesta: 27 0.000203 -0.006526 0.010162 siesta: 28 -0.008312 -0.005427 -0.004478 siesta: 29 -0.001596 -0.005971 0.002638 siesta: 30 -0.000756 0.008424 -0.005131 siesta: 31 -0.002474 0.001996 -0.003738 siesta: 32 -0.006028 -0.009727 -0.005800 siesta: 33 0.002714 -0.000258 0.000360 siesta: 34 0.003300 -0.011105 0.013736 siesta: 35 0.000435 0.024420 0.003858 siesta: 36 -0.007674 0.002381 -0.005199 siesta: 37 0.000638 0.007187 0.003855 siesta: 38 -0.003792 -0.002094 0.004702 siesta: 39 -0.002644 0.001765 -0.006470 siesta: 40 0.000413 -0.003154 0.009392 siesta: 41 0.001840 0.002758 -0.002758 siesta: 42 0.003011 -0.001157 0.005690 siesta: 43 -0.010612 -0.017535 -0.003161 siesta: 44 0.006250 -0.005252 -0.004890 siesta: 45 0.003536 -0.004097 -0.011262 siesta: 46 -0.005094 0.007239 0.000395 siesta: 47 0.003825 -0.011116 -0.001346 siesta: 48 -0.006612 -0.010034 0.003650 siesta: 49 -0.001314 -0.012748 0.753784 siesta: 50 0.000986 -0.011972 0.248440 siesta: 51 0.001046 -0.008552 0.127652 siesta: 52 0.072520 -0.040243 0.380670 siesta: 53 0.000102 -0.014216 0.115154 siesta: 54 -0.072256 -0.047583 0.380901 siesta: 55 -0.054902 0.124293 0.604149 siesta: 56 0.054870 -0.020929 0.195535 siesta: 57 0.050614 0.118324 0.540914 siesta: 58 -0.055755 -0.029975 0.143587 siesta: 59 -0.002266 0.021657 0.197555 siesta: 60 -0.002719 0.043085 0.020452 siesta: 61 -0.013434 0.032941 0.140027 siesta: 62 -0.005464 -0.061356 -0.051761 siesta: 63 0.079547 0.006801 0.066066 siesta: 64 0.022692 0.005103 0.037960 siesta: 65 -0.057470 0.003773 0.069313 siesta: 66 -0.008965 0.003496 0.043334 siesta: 67 -0.002061 -0.039249 -0.100292 siesta: 68 0.000563 0.054954 -0.145537 siesta: 69 -0.052741 -0.066011 -0.109074 siesta: 70 -0.026210 0.050916 -0.039686 siesta: 71 0.058527 -0.064800 -0.117112 siesta: 72 0.028273 0.058777 -0.042834 siesta: 73 0.001683 0.003794 -0.053584 siesta: 74 -0.000668 0.013413 -0.021129 siesta: 75 -0.005387 0.003550 -0.033686 siesta: 76 -0.000441 0.013204 0.003106 siesta: 77 0.008186 0.002974 -0.037324 siesta: 78 0.006060 0.011021 -0.006782 siesta: 79 0.000281 0.006999 0.024028 siesta: 80 0.000173 -0.011743 0.011108 siesta: 81 0.007270 0.014727 -0.009100 siesta: 82 0.005629 -0.012573 0.012920 siesta: 83 -0.004833 0.015065 -0.004036 siesta: 84 -0.004289 -0.015094 0.019710 siesta: 85 -0.005409 0.035427 0.100205 siesta: 86 -0.004224 0.038271 0.079938 siesta: 87 -0.001856 0.034865 0.092064 siesta: 88 -0.003838 0.042064 0.080867 siesta: 89 0.005137 0.033787 0.107785 siesta: 90 0.005085 0.037838 0.085620 siesta: 91 -0.008384 -0.025444 -0.102176 siesta: 92 -0.000953 -0.013020 -0.108200 siesta: 93 0.000379 -0.026779 -0.099038 siesta: 94 0.000953 -0.009377 -0.103891 siesta: 95 0.007088 -0.028293 -0.110303 siesta: 96 -0.000521 -0.007785 -0.104855 siesta: 97 0.000195 0.023599 0.155817 siesta: 98 0.001047 0.019707 0.159492 siesta: 99 0.001386 0.022872 0.152580 siesta: 100 0.001418 0.020981 0.158448 siesta: 101 -0.001044 0.021688 0.152214 siesta: 102 -0.000827 0.020334 0.158924 siesta: 103 0.002122 -0.015331 0.013051 siesta: 104 0.002151 -0.020739 0.015124 siesta: 105 -0.002993 -0.014973 0.014773 siesta: 106 -0.001388 -0.018986 0.013497 siesta: 107 0.001233 -0.013936 0.015911 siesta: 108 0.000407 -0.018187 0.017168 siesta: 109 0.001570 -0.170420 -0.168418 siesta: 110 0.000907 -0.169290 -0.171971 siesta: 111 -0.001568 -0.169438 -0.168755 siesta: 112 -0.000929 -0.168682 -0.171496 siesta: 113 -0.001067 -0.168339 -0.168484 siesta: 114 -0.000907 -0.170536 -0.171071 siesta: 115 -0.001827 0.068001 -0.202128 siesta: 116 -0.001811 0.071386 -0.203404 siesta: 117 0.001039 0.067610 -0.200873 siesta: 118 -0.000089 0.069629 -0.204337 siesta: 119 0.000486 0.065786 -0.204715 siesta: 120 0.000040 0.070978 -0.203169 siesta: 121 -0.000585 0.067645 -0.341992 siesta: 122 -0.000441 0.066191 -0.338912 siesta: 123 0.000020 0.068523 -0.336954 siesta: 124 0.000270 0.067212 -0.335780 siesta: 125 0.000427 0.067002 -0.349909 siesta: 126 0.000369 0.064867 -0.350236 siesta: 127 -0.000084 -0.029901 -0.205394 siesta: 128 -0.000025 -0.030595 -0.207630 siesta: 129 0.000040 -0.030781 -0.210366 siesta: 130 -0.000043 -0.031071 -0.209814 siesta: 131 0.000058 -0.028778 -0.197092 siesta: 132 -0.000001 -0.028975 -0.196019 siesta: 133 0.007871 0.022632 -0.009261 siesta: ---------------------------------------- siesta: Tot 0.012358 -0.167293 -1.230775 siesta: Stress tensor (static) (eV/Ang**3): siesta: -0.012056 0.000007 -0.000007 siesta: 0.000007 -0.011675 -0.000288 siesta: -0.000007 -0.000288 -0.005580 siesta: Cell volume = 5301.144543 Ang**3 siesta: Pressure (static): siesta: Solid Molecule Units siesta: 0.00010641 0.00008391 Ry/Bohr**3 siesta: 0.00977045 0.00770414 eV/Ang**3 siesta: 15.65415756 12.34352980 kBar (Free)E+ p_basis*V_orbitals = -117927.603004 (Free)Eharris+ p_basis*V_orbitals = -117927.601970 siesta: Electric dipole (a.u.) = 0.000000 0.000000 -2.865925 siesta: Electric dipole (Debye) = 0.000000 0.000000 -7.284459 Hirshfeld Net Atomic Populations: Atom # Qatom Species 1 -0.327 O 2 -0.342 O 3 -0.346 O 4 -0.354 O 5 -0.346 O 6 -0.354 O 7 -0.362 O 8 -0.330 O 9 -0.327 O 10 -0.342 O 11 -0.352 O 12 -0.322 O 13 0.405 Zn 14 0.371 Zn 15 0.405 Zn 16 0.371 Zn 17 0.375 Zn 18 0.402 Zn 19 0.375 Zn 20 0.371 Zn 21 0.375 Zn 22 0.371 Zn 23 0.383 Zn 24 0.361 Zn 25 -0.343 O 26 -0.337 O 27 -0.343 O 28 -0.337 O 29 -0.333 O 30 -0.340 O 31 -0.343 O 32 -0.337 O 33 -0.343 O 34 -0.337 O 35 -0.333 O 36 -0.343 O 37 0.342 Zn 38 0.347 Zn 39 0.338 Zn 40 0.344 Zn 41 0.338 Zn 42 0.344 Zn 43 0.347 Zn 44 0.343 Zn 45 0.341 Zn 46 0.340 Zn 47 0.347 Zn 48 0.342 Zn 49 -0.345 O 50 -0.340 O 51 -0.340 O 52 -0.340 O 53 -0.340 O 54 -0.340 O 55 -0.342 O 56 -0.337 O 57 -0.342 O 58 -0.338 O 59 -0.338 O 60 -0.337 O 61 0.337 Zn 62 0.336 Zn 63 0.337 Zn 64 0.342 Zn 65 0.338 Zn 66 0.342 Zn 67 0.346 Zn 68 0.342 Zn 69 0.340 Zn 70 0.345 Zn 71 0.340 Zn 72 0.345 Zn 73 -0.340 O 74 -0.340 O 75 -0.340 O 76 -0.340 O 77 -0.340 O 78 -0.340 O 79 -0.343 O 80 -0.343 O 81 -0.343 O 82 -0.342 O 83 -0.343 O 84 -0.342 O 85 0.328 Zn 86 0.328 Zn 87 0.328 Zn 88 0.328 Zn 89 0.328 Zn 90 0.328 Zn 91 0.358 Zn 92 0.358 Zn 93 0.358 Zn 94 0.358 Zn 95 0.358 Zn 96 0.358 Zn 97 -0.354 O 98 -0.354 O 99 -0.354 O 100 -0.354 O 101 -0.354 O 102 -0.354 O 103 -0.350 O 104 -0.350 O 105 -0.350 O 106 -0.350 O 107 -0.350 O 108 -0.350 O 109 0.357 Zn 110 0.357 Zn 111 0.357 Zn 112 0.357 Zn 113 0.357 Zn 114 0.357 Zn 115 0.376 Zn 116 0.376 Zn 117 0.376 Zn 118 0.376 Zn 119 0.376 Zn 120 0.376 Zn 121 -0.296 O 122 -0.296 O 123 -0.296 O 124 -0.296 O 125 -0.296 O 126 -0.296 O 127 0.086 H 128 0.086 H 129 0.086 H 130 0.086 H 131 0.086 H 132 0.086 H 133 0.547 Al Voronoi Net Atomic Populations: Atom # Qatom Species 1 -0.400 O 2 -0.402 O 3 -0.406 O 4 -0.420 O 5 -0.406 O 6 -0.420 O 7 -0.427 O 8 -0.386 O 9 -0.400 O 10 -0.402 O 11 -0.417 O 12 -0.396 O 13 0.470 Zn 14 0.441 Zn 15 0.470 Zn 16 0.441 Zn 17 0.448 Zn 18 0.466 Zn 19 0.444 Zn 20 0.445 Zn 21 0.444 Zn 22 0.444 Zn 23 0.449 Zn 24 0.431 Zn 25 -0.415 O 26 -0.406 O 27 -0.415 O 28 -0.407 O 29 -0.404 O 30 -0.409 O 31 -0.415 O 32 -0.409 O 33 -0.415 O 34 -0.409 O 35 -0.401 O 36 -0.414 O 37 0.416 Zn 38 0.419 Zn 39 0.410 Zn 40 0.417 Zn 41 0.410 Zn 42 0.417 Zn 43 0.420 Zn 44 0.415 Zn 45 0.414 Zn 46 0.414 Zn 47 0.419 Zn 48 0.415 Zn 49 -0.415 O 50 -0.410 O 51 -0.411 O 52 -0.411 O 53 -0.411 O 54 -0.411 O 55 -0.411 O 56 -0.406 O 57 -0.411 O 58 -0.407 O 59 -0.406 O 60 -0.408 O 61 0.411 Zn 62 0.408 Zn 63 0.410 Zn 64 0.413 Zn 65 0.411 Zn 66 0.413 Zn 67 0.416 Zn 68 0.413 Zn 69 0.412 Zn 70 0.416 Zn 71 0.412 Zn 72 0.416 Zn 73 -0.411 O 74 -0.412 O 75 -0.412 O 76 -0.412 O 77 -0.412 O 78 -0.412 O 79 -0.414 O 80 -0.414 O 81 -0.414 O 82 -0.414 O 83 -0.414 O 84 -0.414 O 85 0.398 Zn 86 0.398 Zn 87 0.397 Zn 88 0.397 Zn 89 0.397 Zn 90 0.397 Zn 91 0.432 Zn 92 0.432 Zn 93 0.431 Zn 94 0.432 Zn 95 0.431 Zn 96 0.431 Zn 97 -0.428 O 98 -0.428 O 99 -0.428 O 100 -0.428 O 101 -0.428 O 102 -0.428 O 103 -0.427 O 104 -0.427 O 105 -0.427 O 106 -0.427 O 107 -0.427 O 108 -0.427 O 109 0.427 Zn 110 0.427 Zn 111 0.427 Zn 112 0.427 Zn 113 0.427 Zn 114 0.427 Zn 115 0.449 Zn 116 0.449 Zn 117 0.449 Zn 118 0.449 Zn 119 0.449 Zn 120 0.449 Zn 121 -0.298 O 122 -0.298 O 123 -0.298 O 124 -0.298 O 125 -0.298 O 126 -0.298 O 127 0.062 H 128 0.063 H 129 0.062 H 130 0.062 H 131 0.062 H 132 0.062 H 133 0.667 Al Dipole moment in unit cell = 0.0000 0.0000 -7.2845 D Electric field for dipole correction = 0.000000 0.000000 0.002013 Ry/Bohr/e * Maximum dynamic memory allocated : Node 0 = 504 MB * Maximum dynamic memory allocated : Node 1 = 503 MB * Maximum dynamic memory allocated : Node 2 = 417 MB * Maximum dynamic memory allocated : Node 3 = 410 MB * Maximum dynamic memory allocated : Node 4 = 496 MB * Maximum dynamic memory allocated : Node 5 = 505 MB * Maximum dynamic memory allocated : Node 6 = 412 MB * Maximum dynamic memory allocated : Node 7 = 410 MB * Maximum dynamic memory allocated : Node 8 = 499 MB * Maximum dynamic memory allocated : Node 9 = 503 MB * Maximum dynamic memory allocated : Node 10 = 410 MB * Maximum dynamic memory allocated : Node 11 = 409 MB * Maximum memory occured during cdiag timer: CPU execution times: timer: Routine Calls Time/call Tot.time % timer: siesta 1 945164.897 945164.897 100.00 timer: Setup 1 22.585 22.585 0.00 timer: bands 1 0.015 0.015 0.00 timer: writewave 2 122.651 245.302 0.03 timer: KSV_init 1 0.003 0.003 0.00 timer: IterMD 85 11085.552 942271.884 99.69 timer: hsparse 85 2.338 198.743 0.02 timer: overlap 85 0.887 75.416 0.01 timer: IterSCF 1806 509.448 920063.796 97.34 timer: kinefsm 170 0.828 140.787 0.01 timer: nlefsm 170 19.954 3392.262 0.36 timer: DHSCF 1892 106.426 201357.752 21.30 timer: DHSCF1 1 3.209 3.209 0.00 timer: DHSCF2 85 94.016 7991.318 0.85 timer: REORD 19103 0.014 260.997 0.03 timer: POISON 1977 2.777 5490.301 0.58 timer: DHSCF3 1892 99.635 188510.338 19.94 timer: rhoofd 1892 22.445 42466.621 4.49 timer: cellXC 1892 10.643 20137.010 2.13 timer: vmat 1891 38.325 72472.469 7.67 timer: MolMec 170 0.000 0.054 0.00 timer: diagon 1806 383.098 691874.941 73.20 timer: c-eigval 9030 23.752 214484.063 22.69 timer: c-buildHS 9030 0.120 1082.838 0.11 timer: cdiag 18072 28.913 522523.494 55.28 timer: cdiag1 18072 2.061 37249.382 3.94 timer: cdiag2 18072 10.004 180797.655 19.13 timer: cdiag3 18072 15.330 277045.850 29.31 timer: cdiag4 18070 0.760 13733.270 1.45 timer: c-eigvec 9035 34.290 309809.952 32.78 timer: c-buildD 9030 18.558 167580.485 17.73 timer: DHSCF4 85 56.085 4767.232 0.50 timer: dfscf 85 51.120 4345.241 0.46 timer: overfsm 85 0.725 61.657 0.01 timer: pdos 1 2144.500 2144.500 0.23 timer: optical 1 248.852 248.852 0.03 elaps: ELAPSED times: elaps: Routine Calls Time/call Tot.time % elaps: siesta 1 79010.135 79010.135 100.00 elaps: Setup 1 1.899 1.899 0.00 elaps: bands 1 0.002 0.002 0.00 elaps: writewave 2 10.250 20.501 0.03 elaps: KSV_init 1 0.001 0.001 0.00 elaps: IterMD 85 926.689 78768.569 99.69 elaps: hsparse 85 0.200 17.030 0.02 elaps: overlap 85 0.079 6.673 0.01 elaps: IterSCF 1806 42.584 76907.249 97.34 elaps: kinefsm 170 0.073 12.479 0.02 elaps: nlefsm 170 1.786 303.630 0.38 elaps: DHSCF 1892 9.051 17124.858 21.67 elaps: DHSCF1 1 0.270 0.270 0.00 elaps: DHSCF2 85 7.840 666.376 0.84 elaps: REORD 19103 0.001 21.975 0.03 elaps: POISON 1977 0.232 458.485 0.58 elaps: DHSCF3 1892 8.309 15719.960 19.90 elaps: rhoofd 1892 3.769 7131.001 9.03 elaps: cellXC 1892 0.887 1678.365 2.12 elaps: vmat 1891 3.196 6043.677 7.65 elaps: MolMec 170 0.000 0.006 0.00 elaps: diagon 1806 31.965 57729.123 73.07 elaps: c-eigval 9030 1.981 17886.619 22.64 elaps: c-buildHS 9030 0.011 95.955 0.12 elaps: cdiag 18072 2.398 43332.165 54.84 elaps: cdiag1 18072 0.170 3079.981 3.90 elaps: cdiag2 18072 0.834 15075.085 19.08 elaps: cdiag3 18072 1.279 23113.832 29.25 elaps: cdiag4 18070 0.058 1045.179 1.32 elaps: c-eigvec 9035 2.833 25597.610 32.40 elaps: c-buildD 9030 1.565 14135.937 17.89 elaps: DHSCF4 85 8.600 731.024 0.93 elaps: dfscf 85 7.872 669.092 0.85 elaps: overfsm 85 0.064 5.457 0.01 elaps: pdos 1 199.640 199.640 0.25 elaps: optical 1 0.001 0.001 0.00 >> End of run: 8-MAY-2017 20:26:28