Siesta Version: siesta-3.2-pl-5 Architecture : i686-apple-darwin15.0.0--Gfortran Compiler flags: gfortran -g -O2 SERIAL version * Running in serial mode >> Start of run: 2-MAY-2017 20:43:39 *********************** * WELCOME TO SIESTA * *********************** reinit: Reading from standard input ************************** Dump of input data file **************************** # Created by GDIS version 0.90.0 # SystemLabel pos-4 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 0.233937908 0.627095085 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-4 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: 4.31040 13.34187 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 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 0.23393791 0.62709509 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 = 977 MB stepf: Fermi-Dirac step function siesta: Program's energy decomposition (eV): siesta: Ebs = -12421.847463 siesta: Eions = 140156.437305 siesta: Ena = 12216.864809 siesta: Ekin = 113531.066582 siesta: Enl = -83711.292535 siesta: DEna = -0.003035 siesta: DUscf = 0.000000 siesta: DUext = 0.000000 siesta: Exc = -19825.140189 siesta: eta*DQ = 0.000000 siesta: Emadel = 0.000000 siesta: Emeta = 0.000000 siesta: Emolmec = 0.000000 siesta: Ekinion = 0.000000 siesta: Eharris = -118071.409093 siesta: Etot = -117944.941672 siesta: FreeEng = -117944.941672 siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118071.4091 -117944.9417 -117944.9417 1.8888 -6.2492 timer: Routine,Calls,Time,% = IterSCF 1 251.827 99.06 elaps: Routine,Calls,Wall,% = IterSCF 1 214.406 98.81 Dipole moment in unit cell = 0.0000 -0.0000 8.3075 D Electric field for dipole correction = -0.000000 0.000000 -0.002296 Ry/Bohr/e siesta: 2 -118517.9525 -117786.6168 -117786.6628 5.2592 2.2851 Dipole moment in unit cell = 0.0000 -0.0000 1.2675 D Electric field for dipole correction = -0.000000 0.000000 -0.000350 Ry/Bohr/e siesta: 3 -117986.4856 -117951.4859 -117951.5556 1.1014 -3.9278 Dipole moment in unit cell = 0.0000 -0.0000 0.5904 D Electric field for dipole correction = -0.000000 0.000000 -0.000163 Ry/Bohr/e siesta: 4 -118000.4397 -117943.9413 -117944.0493 0.9188 -3.2733 Dipole moment in unit cell = 0.0000 -0.0000 0.2587 D Electric field for dipole correction = -0.000000 0.000000 -0.000071 Ry/Bohr/e siesta: 5 -118000.5664 -117943.0709 -117943.1618 0.9107 -3.2896 Dipole moment in unit cell = -0.0000 0.0000 -2.7085 D Electric field for dipole correction = 0.000000 -0.000000 0.000749 Ry/Bohr/e siesta: 6 -117992.5552 -117942.0411 -117942.1335 0.8111 -3.6664 Dipole moment in unit cell = -0.0000 0.0000 -3.8328 D Electric field for dipole correction = 0.000000 -0.000000 0.001059 Ry/Bohr/e siesta: 7 -117999.2941 -117936.8656 -117936.9546 1.0110 -3.5213 Dipole moment in unit cell = -0.0000 0.0000 -5.8658 D Electric field for dipole correction = 0.000000 -0.000000 0.001621 Ry/Bohr/e siesta: 8 -117992.1757 -117937.7053 -117937.8056 1.1046 -4.1273 Dipole moment in unit cell = -0.0000 0.0000 -7.7594 D Electric field for dipole correction = 0.000000 -0.000000 0.002145 Ry/Bohr/e siesta: 9 -117993.1680 -117935.5595 -117935.6545 1.4016 -4.3604 Dipole moment in unit cell = -0.0000 0.0000 -9.0737 D Electric field for dipole correction = 0.000000 -0.000000 0.002508 Ry/Bohr/e siesta: 10 -117995.1225 -117934.2433 -117934.2701 1.4676 -4.5071 Dipole moment in unit cell = -0.0000 0.0000 -9.7867 D Electric field for dipole correction = 0.000000 -0.000000 0.002705 Ry/Bohr/e siesta: 11 -117997.8639 -117932.1003 -117932.1425 1.2100 -4.7631 Dipole moment in unit cell = -0.0000 0.0000 -8.8258 D Electric field for dipole correction = 0.000000 -0.000000 0.002439 Ry/Bohr/e siesta: 12 -117996.4848 -117931.7078 -117931.7646 0.8670 -5.4328 Dipole moment in unit cell = -0.0000 0.0000 -9.0023 D Electric field for dipole correction = 0.000000 -0.000000 0.002488 Ry/Bohr/e siesta: 13 -117994.3509 -117932.3949 -117932.4642 0.8645 -5.5744 Dipole moment in unit cell = -0.0000 0.0000 -8.8857 D Electric field for dipole correction = 0.000000 -0.000000 0.002456 Ry/Bohr/e siesta: 14 -117981.1969 -117938.3226 -117938.3961 0.7485 -5.3614 Dipole moment in unit cell = -0.0000 0.0000 -8.5623 D Electric field for dipole correction = 0.000000 -0.000000 0.002367 Ry/Bohr/e siesta: 15 -117980.4121 -117938.6713 -117938.7491 0.6459 -5.3057 Dipole moment in unit cell = -0.0000 0.0000 -8.5937 D Electric field for dipole correction = 0.000000 -0.000000 0.002375 Ry/Bohr/e siesta: 16 -117980.2085 -117938.9799 -117939.0574 0.6384 -5.3154 Dipole moment in unit cell = -0.0000 0.0000 -8.3237 D Electric field for dipole correction = 0.000000 -0.000000 0.002301 Ry/Bohr/e siesta: 17 -117978.7344 -117940.4481 -117940.5317 0.5188 -5.2815 Dipole moment in unit cell = -0.0000 0.0000 -8.1455 D Electric field for dipole correction = 0.000000 -0.000000 0.002251 Ry/Bohr/e siesta: 18 -117978.5012 -117940.6048 -117940.7028 0.5059 -5.3133 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: 19 -117976.9912 -117942.0565 -117942.1564 0.3829 -5.2931 Dipole moment in unit cell = -0.0000 0.0000 -7.1702 D Electric field for dipole correction = 0.000000 -0.000000 0.001982 Ry/Bohr/e siesta: 20 -117976.9230 -117942.4992 -117942.6124 0.3758 -5.3185 Dipole moment in unit cell = -0.0000 0.0000 -7.2032 D Electric field for dipole correction = 0.000000 -0.000000 0.001991 Ry/Bohr/e siesta: 21 -117977.0725 -117942.3321 -117942.4303 0.3760 -5.3401 Dipole moment in unit cell = -0.0000 0.0000 -6.9983 D Electric field for dipole correction = 0.000000 -0.000000 0.001934 Ry/Bohr/e siesta: 22 -117976.8584 -117942.5750 -117942.6708 0.3722 -5.3280 Dipole moment in unit cell = -0.0000 0.0000 -7.0905 D Electric field for dipole correction = 0.000000 -0.000000 0.001960 Ry/Bohr/e siesta: 23 -117976.9187 -117942.6349 -117942.7385 0.3717 -5.3315 Dipole moment in unit cell = -0.0000 0.0000 -6.9861 D Electric field for dipole correction = 0.000000 -0.000000 0.001931 Ry/Bohr/e siesta: 24 -117976.6788 -117943.4962 -117943.5933 0.3621 -5.3206 Dipole moment in unit cell = -0.0000 0.0000 -7.1977 D Electric field for dipole correction = 0.000000 -0.000000 0.001989 Ry/Bohr/e siesta: 25 -117976.5193 -117945.1991 -117945.3051 0.3530 -5.2914 Dipole moment in unit cell = -0.0000 0.0000 -7.2526 D Electric field for dipole correction = 0.000000 -0.000000 0.002005 Ry/Bohr/e siesta: 26 -117976.5825 -117945.5526 -117945.6391 0.3508 -5.3006 Dipole moment in unit cell = -0.0000 0.0000 -7.3369 D Electric field for dipole correction = 0.000000 -0.000000 0.002028 Ry/Bohr/e siesta: 27 -117976.7356 -117946.2674 -117946.3427 0.3457 -5.3120 Dipole moment in unit cell = -0.0000 0.0000 -7.1716 D Electric field for dipole correction = 0.000000 -0.000000 0.001982 Ry/Bohr/e siesta: 28 -117976.6218 -117947.8031 -117947.8764 0.3327 -5.3067 Dipole moment in unit cell = -0.0000 0.0000 -6.7469 D Electric field for dipole correction = 0.000000 -0.000000 0.001865 Ry/Bohr/e siesta: 29 -117976.4412 -117951.0252 -117951.1053 0.3074 -5.2798 Dipole moment in unit cell = -0.0000 0.0000 -7.2103 D Electric field for dipole correction = 0.000000 -0.000000 0.001993 Ry/Bohr/e siesta: 30 -117976.4977 -117950.9822 -117951.0929 0.3104 -5.2474 Dipole moment in unit cell = -0.0000 0.0000 -7.2912 D Electric field for dipole correction = 0.000000 -0.000000 0.002015 Ry/Bohr/e siesta: 31 -117976.4701 -117952.0781 -117952.1797 0.3002 -5.2344 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: 32 -117976.0899 -117964.7095 -117964.8074 0.3962 -5.0474 Dipole moment in unit cell = -0.0000 0.0000 -7.3848 D Electric field for dipole correction = 0.000000 -0.000000 0.002041 Ry/Bohr/e siesta: 33 -117975.9740 -117963.4030 -117963.5002 0.4128 -5.0726 Dipole moment in unit cell = -0.0000 0.0000 -7.4160 D Electric field for dipole correction = 0.000000 -0.000000 0.002050 Ry/Bohr/e siesta: 34 -117975.9723 -117963.2275 -117963.3278 0.4106 -5.0749 Dipole moment in unit cell = -0.0000 0.0000 -7.4081 D Electric field for dipole correction = 0.000000 -0.000000 0.002048 Ry/Bohr/e siesta: 35 -117975.9789 -117963.0512 -117963.1523 0.4197 -5.0756 Dipole moment in unit cell = -0.0000 0.0000 -7.5374 D Electric field for dipole correction = 0.000000 -0.000000 0.002083 Ry/Bohr/e siesta: 36 -117975.9998 -117963.4147 -117963.5171 0.2992 -5.0891 Dipole moment in unit cell = -0.0000 0.0000 -7.5232 D Electric field for dipole correction = 0.000000 -0.000000 0.002079 Ry/Bohr/e siesta: 37 -117975.9828 -117963.8254 -117963.9298 0.2435 -5.0940 Dipole moment in unit cell = -0.0000 0.0000 -7.3820 D Electric field for dipole correction = 0.000000 -0.000000 0.002040 Ry/Bohr/e siesta: 38 -117975.8725 -117965.6701 -117965.7727 0.3006 -5.0722 Dipole moment in unit cell = -0.0000 0.0000 -7.3763 D Electric field for dipole correction = 0.000000 -0.000000 0.002039 Ry/Bohr/e siesta: 39 -117975.8754 -117965.5043 -117965.6055 0.2743 -5.0827 Dipole moment in unit cell = -0.0000 0.0000 -7.4272 D Electric field for dipole correction = 0.000000 -0.000000 0.002053 Ry/Bohr/e siesta: 40 -117975.9556 -117966.9658 -117967.0666 0.1548 -5.1212 Dipole moment in unit cell = -0.0000 0.0000 -7.3876 D Electric field for dipole correction = 0.000000 -0.000000 0.002042 Ry/Bohr/e siesta: 41 -117975.8605 -117968.5744 -117968.6651 0.1280 -5.1027 Dipole moment in unit cell = -0.0000 0.0000 -7.3685 D Electric field for dipole correction = 0.000000 -0.000000 0.002037 Ry/Bohr/e siesta: 42 -117975.8750 -117972.1280 -117972.2263 0.0971 -5.0963 Dipole moment in unit cell = -0.0000 0.0000 -7.2980 D Electric field for dipole correction = 0.000000 -0.000000 0.002017 Ry/Bohr/e siesta: 43 -117975.8695 -117972.2344 -117972.3333 0.0962 -5.1054 Dipole moment in unit cell = -0.0000 0.0000 -6.9366 D Electric field for dipole correction = 0.000000 -0.000000 0.001917 Ry/Bohr/e siesta: 44 -117975.8272 -117971.7484 -117971.8476 0.1153 -5.1454 Dipole moment in unit cell = -0.0000 0.0000 -6.8673 D Electric field for dipole correction = 0.000000 -0.000000 0.001898 Ry/Bohr/e siesta: 45 -117975.7892 -117970.6648 -117970.7661 0.1800 -5.1461 Dipole moment in unit cell = -0.0000 0.0000 -6.7114 D Electric field for dipole correction = 0.000000 -0.000000 0.001855 Ry/Bohr/e siesta: 46 -117975.7644 -117972.5021 -117972.6034 0.1672 -5.1453 Dipole moment in unit cell = -0.0000 0.0000 -6.6672 D Electric field for dipole correction = 0.000000 -0.000000 0.001843 Ry/Bohr/e siesta: 47 -117975.7619 -117974.5696 -117974.6720 0.0705 -5.1542 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: 48 -117975.7674 -117975.5625 -117975.6663 0.0623 -5.1521 Dipole moment in unit cell = -0.0000 0.0000 -6.6375 D Electric field for dipole correction = 0.000000 -0.000000 0.001835 Ry/Bohr/e siesta: 49 -117975.7473 -117974.9798 -117975.0826 0.0637 -5.1359 Dipole moment in unit cell = -0.0000 0.0000 -6.5864 D Electric field for dipole correction = 0.000000 -0.000000 0.001820 Ry/Bohr/e siesta: 50 -117975.7414 -117974.8372 -117974.9375 0.0598 -5.1395 Dipole moment in unit cell = -0.0000 0.0000 -6.6322 D Electric field for dipole correction = 0.000000 -0.000000 0.001833 Ry/Bohr/e siesta: 51 -117975.7300 -117976.4481 -117976.5481 0.0525 -5.1185 Dipole moment in unit cell = -0.0000 0.0000 -6.6323 D Electric field for dipole correction = 0.000000 -0.000000 0.001833 Ry/Bohr/e siesta: 52 -117975.7148 -117977.3273 -117977.4270 0.0387 -5.1119 Dipole moment in unit cell = -0.0000 0.0000 -6.6738 D Electric field for dipole correction = 0.000000 -0.000000 0.001845 Ry/Bohr/e siesta: 53 -117975.6913 -117978.0904 -117978.1907 0.0322 -5.0794 Dipole moment in unit cell = -0.0000 0.0000 -6.6207 D Electric field for dipole correction = 0.000000 -0.000000 0.001830 Ry/Bohr/e siesta: 54 -117975.6811 -117977.5823 -117977.6811 0.0463 -5.0759 Dipole moment in unit cell = -0.0000 0.0000 -6.5786 D Electric field for dipole correction = 0.000000 -0.000000 0.001818 Ry/Bohr/e siesta: 55 -117975.6795 -117977.3924 -117977.4909 0.0491 -5.0763 Dipole moment in unit cell = -0.0000 0.0000 -6.6108 D Electric field for dipole correction = 0.000000 -0.000000 0.001827 Ry/Bohr/e siesta: 56 -117975.6780 -117977.7884 -117977.8867 0.0430 -5.0706 Dipole moment in unit cell = -0.0000 0.0000 -6.6712 D Electric field for dipole correction = 0.000000 -0.000000 0.001844 Ry/Bohr/e siesta: 57 -117975.6805 -117977.6783 -117977.7768 0.0344 -5.0669 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: 58 -117975.6756 -117976.9428 -117977.0413 0.0270 -5.0262 Dipole moment in unit cell = -0.0000 0.0000 -6.9633 D Electric field for dipole correction = 0.000000 -0.000000 0.001925 Ry/Bohr/e siesta: 59 -117975.6754 -117976.7153 -117976.8122 0.0261 -5.0232 Dipole moment in unit cell = -0.0000 0.0000 -6.9865 D Electric field for dipole correction = 0.000000 -0.000000 0.001931 Ry/Bohr/e siesta: 60 -117975.6738 -117976.8863 -117976.9831 0.0245 -5.0192 Dipole moment in unit cell = -0.0000 0.0000 -6.9627 D Electric field for dipole correction = 0.000000 -0.000000 0.001924 Ry/Bohr/e siesta: 61 -117975.6701 -117976.1077 -117976.2046 0.0227 -5.0237 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: 62 -117975.6702 -117975.7462 -117975.8433 0.0186 -5.0281 Dipole moment in unit cell = -0.0000 0.0000 -6.9444 D Electric field for dipole correction = 0.000000 -0.000000 0.001919 Ry/Bohr/e siesta: 63 -117975.6696 -117975.7273 -117975.8245 0.0178 -5.0251 Dipole moment in unit cell = -0.0000 0.0000 -6.9363 D Electric field for dipole correction = 0.000000 -0.000000 0.001917 Ry/Bohr/e siesta: 64 -117975.6696 -117975.7814 -117975.8785 0.0168 -5.0255 Dipole moment in unit cell = -0.0000 0.0000 -6.8598 D Electric field for dipole correction = 0.000000 -0.000000 0.001896 Ry/Bohr/e siesta: 65 -117975.6652 -117975.9273 -117976.0245 0.0105 -5.0191 Dipole moment in unit cell = -0.0000 0.0000 -6.8440 D Electric field for dipole correction = 0.000000 -0.000000 0.001892 Ry/Bohr/e siesta: 66 -117975.6650 -117975.8775 -117975.9741 0.0100 -5.0184 Dipole moment in unit cell = -0.0000 0.0000 -6.7718 D Electric field for dipole correction = 0.000000 -0.000000 0.001872 Ry/Bohr/e siesta: 67 -117975.6645 -117975.8277 -117975.9242 0.0083 -5.0210 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: 68 -117975.6645 -117975.8609 -117975.9570 0.0079 -5.0214 Dipole moment in unit cell = -0.0000 0.0000 -6.7228 D Electric field for dipole correction = 0.000000 -0.000000 0.001858 Ry/Bohr/e siesta: 69 -117975.6644 -117975.8439 -117975.9400 0.0073 -5.0200 Dipole moment in unit cell = -0.0000 0.0000 -6.7451 D Electric field for dipole correction = 0.000000 -0.000000 0.001864 Ry/Bohr/e siesta: 70 -117975.6638 -117975.7919 -117975.8879 0.0079 -5.0166 Dipole moment in unit cell = -0.0000 0.0000 -6.7442 D Electric field for dipole correction = 0.000000 -0.000000 0.001864 Ry/Bohr/e siesta: 71 -117975.6637 -117975.7385 -117975.8345 0.0057 -5.0160 Dipole moment in unit cell = -0.0000 0.0000 -6.7435 D Electric field for dipole correction = 0.000000 -0.000000 0.001864 Ry/Bohr/e siesta: 72 -117975.6636 -117975.7132 -117975.8092 0.0055 -5.0156 Dipole moment in unit cell = -0.0000 0.0000 -6.7431 D Electric field for dipole correction = 0.000000 -0.000000 0.001864 Ry/Bohr/e siesta: 73 -117975.6636 -117975.5881 -117975.6842 0.0065 -5.0135 Dipole moment in unit cell = -0.0000 0.0000 -6.7448 D Electric field for dipole correction = 0.000000 -0.000000 0.001864 Ry/Bohr/e siesta: 74 -117975.6636 -117975.5776 -117975.6735 0.0057 -5.0133 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: 75 -117975.6635 -117975.5471 -117975.6430 0.0041 -5.0119 Dipole moment in unit cell = -0.0000 0.0000 -6.7601 D Electric field for dipole correction = 0.000000 -0.000000 0.001868 Ry/Bohr/e siesta: 76 -117975.6633 -117975.6474 -117975.7432 0.0043 -5.0107 Dipole moment in unit cell = -0.0000 0.0000 -6.7687 D Electric field for dipole correction = 0.000000 -0.000000 0.001871 Ry/Bohr/e siesta: 77 -117975.6632 -117975.7278 -117975.8236 0.0033 -5.0099 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: 78 -117975.6632 -117975.7649 -117975.8608 0.0040 -5.0092 Dipole moment in unit cell = -0.0000 0.0000 -6.7683 D Electric field for dipole correction = 0.000000 -0.000000 0.001871 Ry/Bohr/e siesta: 79 -117975.6632 -117975.7993 -117975.8952 0.0039 -5.0082 Dipole moment in unit cell = -0.0000 0.0000 -6.7619 D Electric field for dipole correction = 0.000000 -0.000000 0.001869 Ry/Bohr/e siesta: 80 -117975.6634 -117975.8016 -117975.8975 0.0042 -5.0081 Dipole moment in unit cell = -0.0000 0.0000 -6.7501 D Electric field for dipole correction = 0.000000 -0.000000 0.001866 Ry/Bohr/e siesta: 81 -117975.6636 -117975.7736 -117975.8694 0.0029 -5.0066 Dipole moment in unit cell = -0.0000 0.0000 -6.7508 D Electric field for dipole correction = 0.000000 -0.000000 0.001866 Ry/Bohr/e siesta: 82 -117975.6636 -117975.7668 -117975.8625 0.0028 -5.0063 Dipole moment in unit cell = -0.0000 0.0000 -6.7666 D Electric field for dipole correction = 0.000000 -0.000000 0.001870 Ry/Bohr/e siesta: 83 -117975.6636 -117975.6890 -117975.7846 0.0011 -5.0035 Dipole moment in unit cell = -0.0000 0.0000 -6.7685 D Electric field for dipole correction = 0.000000 -0.000000 0.001871 Ry/Bohr/e siesta: 84 -117975.6634 -117975.6971 -117975.7926 0.0011 -5.0036 Dipole moment in unit cell = -0.0000 0.0000 -6.7701 D Electric field for dipole correction = 0.000000 -0.000000 0.001871 Ry/Bohr/e siesta: 85 -117975.6634 -117975.7063 -117975.8018 0.0011 -5.0037 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: 86 -117975.6634 -117975.7025 -117975.7980 0.0011 -5.0042 Dipole moment in unit cell = -0.0000 0.0000 -6.7727 D Electric field for dipole correction = 0.000000 -0.000000 0.001872 Ry/Bohr/e siesta: 87 -117975.6634 -117975.6906 -117975.7862 0.0010 -5.0044 Dipole moment in unit cell = -0.0000 0.0000 -6.7720 D Electric field for dipole correction = 0.000000 -0.000000 0.001872 Ry/Bohr/e siesta: 88 -117975.6634 -117975.6856 -117975.7812 0.0010 -5.0044 Dipole moment in unit cell = -0.0000 0.0000 -6.7715 D Electric field for dipole correction = 0.000000 -0.000000 0.001872 Ry/Bohr/e siesta: 89 -117975.6634 -117975.6874 -117975.7829 0.0011 -5.0053 Dipole moment in unit cell = -0.0000 0.0000 -6.7711 D Electric field for dipole correction = 0.000000 -0.000000 0.001872 Ry/Bohr/e siesta: 90 -117975.6634 -117975.6887 -117975.7843 0.0011 -5.0054 Dipole moment in unit cell = -0.0000 0.0000 -6.7674 D Electric field for dipole correction = 0.000000 -0.000000 0.001871 Ry/Bohr/e siesta: 91 -117975.6635 -117975.6882 -117975.7838 0.0010 -5.0056 Dipole moment in unit cell = -0.0000 0.0000 -6.7683 D Electric field for dipole correction = 0.000000 -0.000000 0.001871 Ry/Bohr/e siesta: 92 -117975.6634 -117975.6851 -117975.7807 0.0010 -5.0053 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: 93 -117975.6634 -117975.6810 -117975.7766 0.0009 -5.0050 Dipole moment in unit cell = -0.0000 0.0000 -6.7771 D Electric field for dipole correction = 0.000000 -0.000000 0.001873 Ry/Bohr/e siesta: 94 -117975.6633 -117975.6813 -117975.7769 0.0007 -5.0047 Dipole moment in unit cell = -0.0000 0.0000 -6.7776 D Electric field for dipole correction = 0.000000 -0.000000 0.001873 Ry/Bohr/e siesta: 95 -117975.6634 -117975.6792 -117975.7748 0.0005 -5.0045 Dipole moment in unit cell = -0.0000 0.0000 -6.7774 D Electric field for dipole correction = 0.000000 -0.000000 0.001873 Ry/Bohr/e siesta: 96 -117975.6634 -117975.6773 -117975.7730 0.0005 -5.0045 Dipole moment in unit cell = -0.0000 0.0000 -6.7758 D Electric field for dipole correction = 0.000000 -0.000000 0.001873 Ry/Bohr/e siesta: E_KS(eV) = -117975.6658 siesta: E_KS - E_eggbox = -117975.6658 siesta: Atomic forces (eV/Ang): 1 -0.113865 0.088296 0.434248 2 -0.038533 -0.088319 0.333594 3 -0.014137 0.001651 0.275027 4 0.359400 -0.022532 0.701573 5 0.021295 0.002851 0.257442 6 -0.098318 -0.016544 0.323183 7 0.015071 -0.036174 0.322026 8 -0.002794 -0.009945 0.291923 9 0.175102 0.279491 0.706242 10 0.039979 -0.152606 0.436073 11 -0.001631 0.005904 0.276206 12 -0.413869 -0.260590 2.292959 13 0.017767 0.017891 0.119886 14 0.054638 0.062706 0.089181 15 -0.151846 -0.073395 0.104069 16 -0.096734 0.218594 0.009466 17 0.125916 -0.193720 0.008828 18 0.083155 1.180796 -0.363015 19 -0.008224 -0.022278 0.078598 20 1.073228 -0.475004 -0.406246 21 0.007247 -0.010016 0.087478 22 -1.573780 -0.862743 -2.498662 23 -0.004155 0.006550 0.099061 24 -0.164889 -0.022751 0.057408 25 -0.002743 -0.001112 -0.087490 26 -0.005668 0.000786 -0.048371 27 0.023725 0.001995 -0.080064 28 -0.005842 -0.018026 -0.081690 29 -0.018686 0.014056 -0.072011 30 0.004293 -0.126340 0.055734 31 0.003730 0.003720 -0.082871 32 -0.108978 0.080837 0.048174 33 -0.003930 0.008658 -0.085470 34 0.083067 0.075137 0.155622 35 0.004843 -0.006313 -0.080619 36 0.025009 0.028127 -0.082838 37 0.005596 -0.031417 0.021393 38 0.021066 -0.008315 0.018720 39 -0.008387 -0.027570 0.014582 40 -0.009745 0.003083 0.029169 41 0.006656 -0.043450 0.018247 42 -0.015740 0.001382 0.019795 43 -0.005300 -0.023928 0.014296 44 0.020834 -0.068527 0.020481 45 -0.004535 -0.023382 0.021409 46 -0.015082 -0.042217 -0.144271 47 0.004587 -0.011434 0.000609 48 -0.014206 -0.028938 0.012303 49 -0.002983 0.004572 -0.038628 50 -0.007921 -0.000266 -0.030040 51 -0.001922 0.000857 -0.045268 52 -0.000049 0.008868 -0.037137 53 0.007386 0.000189 -0.038232 54 0.010042 0.000324 -0.032251 55 0.000890 0.004794 -0.026217 56 0.000820 0.015077 -0.021565 57 -0.009119 -0.001522 -0.066303 58 -0.006375 0.001574 -0.079083 59 0.002062 0.005582 -0.036691 60 0.003420 0.011330 -0.068077 61 -0.004204 -0.006226 0.065634 62 0.000077 -0.014420 0.071813 63 0.003354 -0.013194 0.059724 64 -0.009202 -0.012073 0.067740 65 0.009457 -0.015112 0.068559 66 0.016315 -0.013203 0.084182 67 -0.006306 0.003676 -0.027900 68 -0.002634 -0.008486 -0.022922 69 0.010060 -0.004721 -0.018002 70 0.006583 -0.003230 -0.024689 71 -0.000479 0.004718 -0.030078 72 -0.000930 0.009833 -0.039391 73 0.000052 0.009291 -0.043687 74 -0.001825 0.010362 -0.045092 75 0.002961 0.010994 -0.040842 76 0.005694 0.010235 -0.041789 77 0.001565 0.010291 -0.047598 78 0.001102 0.008555 -0.052483 79 0.001590 -0.002668 -0.009304 80 0.001251 -0.001630 -0.008953 81 -0.001188 -0.003318 -0.013013 82 -0.001726 -0.001453 -0.008041 83 0.002627 -0.004337 -0.004570 84 0.002206 -0.004453 0.000175 85 0.001867 0.035804 0.094160 86 0.001579 0.034036 0.095911 87 -0.002975 0.041100 0.099853 88 -0.003958 0.033917 0.102088 89 -0.000993 0.033304 0.099089 90 -0.000527 0.033197 0.099667 91 0.000583 -0.013901 -0.089372 92 0.000102 -0.018947 -0.099654 93 0.001365 -0.015419 -0.096786 94 0.001415 -0.021694 -0.101489 95 -0.002806 -0.016331 -0.098736 96 -0.002117 -0.015015 -0.097240 97 0.000460 0.021542 0.153933 98 0.001069 0.021462 0.155181 99 -0.000589 0.022205 0.155153 100 0.000196 0.022194 0.154954 101 0.000632 0.021189 0.155433 102 0.000436 0.021584 0.154909 103 0.002016 -0.017251 0.014678 104 0.002047 -0.017736 0.014925 105 -0.000920 -0.017067 0.012866 106 -0.000604 -0.017370 0.012650 107 -0.000604 -0.015852 0.013823 108 -0.000266 -0.016797 0.015965 109 -0.000464 -0.169826 -0.168841 110 0.000545 -0.169227 -0.169334 111 0.000247 -0.168922 -0.168894 112 -0.000291 -0.168714 -0.168897 113 -0.000850 -0.168283 -0.170091 114 -0.001187 -0.169205 -0.169315 115 -0.000328 0.069575 -0.202283 116 -0.001115 0.070097 -0.201957 117 -0.000470 0.069416 -0.201305 118 -0.000741 0.068023 -0.202822 119 0.000478 0.066785 -0.202794 120 -0.000013 0.069806 -0.201501 121 -0.000023 0.066730 -0.341034 122 -0.000340 0.066650 -0.338574 123 0.000001 0.067638 -0.335474 124 0.000310 0.067627 -0.335320 125 -0.000088 0.066156 -0.348927 126 0.000211 0.065222 -0.349829 127 -0.000009 -0.030219 -0.205843 128 -0.000026 -0.030644 -0.208258 129 0.000038 -0.031053 -0.210782 130 -0.000015 -0.031071 -0.210469 131 -0.000013 -0.029094 -0.197536 132 -0.000021 -0.029067 -0.196639 133 0.704131 0.403840 0.308807 ---------------------------------------- Tot 0.004616 -0.443868 -1.114581 ---------------------------------------- Max 2.498662 Res 0.242432 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 2.498662 constrained Stress-tensor-Voigt (kbar): -25.49 -24.71 -15.85 -0.04 -0.37 -0.45 (Free)E + p*V (eV/cell) -117902.9064 Target enthalpy (eV/cell) -117975.7614 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 6.768 1.843 -0.028 1.648 1.920 1.656 -0.078 -0.144 -0.079 0.007 0.006 0.004 0.006 0.007 2 6.761 1.843 -0.028 1.647 1.916 1.648 -0.079 -0.140 -0.077 0.007 0.006 0.004 0.006 0.007 3 6.748 1.845 -0.026 1.643 1.912 1.636 -0.077 -0.138 -0.076 0.007 0.006 0.004 0.006 0.007 4 6.757 1.848 -0.031 1.655 1.894 1.651 -0.079 -0.132 -0.077 0.007 0.006 0.003 0.006 0.007 5 6.745 1.846 -0.026 1.635 1.915 1.637 -0.076 -0.138 -0.075 0.007 0.006 0.004 0.006 0.007 6 6.758 1.843 -0.027 1.631 1.907 1.670 -0.077 -0.139 -0.079 0.007 0.006 0.004 0.006 0.007 7 6.752 1.844 -0.027 1.631 1.916 1.651 -0.077 -0.139 -0.077 0.007 0.006 0.004 0.006 0.007 8 6.752 1.844 -0.027 1.632 1.913 1.650 -0.077 -0.138 -0.077 0.007 0.006 0.004 0.006 0.007 9 6.760 1.848 -0.031 1.642 1.895 1.667 -0.076 -0.132 -0.081 0.007 0.006 0.004 0.006 0.007 10 6.768 1.843 -0.028 1.656 1.920 1.649 -0.081 -0.144 -0.077 0.007 0.006 0.004 0.006 0.007 11 6.747 1.845 -0.026 1.649 1.909 1.632 -0.077 -0.138 -0.075 0.007 0.006 0.004 0.006 0.007 12 6.802 1.859 -0.049 1.739 1.794 1.722 -0.102 -0.100 -0.099 0.009 0.007 0.006 0.007 0.009 25 6.814 1.860 -0.044 1.760 1.763 1.756 -0.104 -0.112 -0.102 0.007 0.008 0.006 0.008 0.007 26 6.812 1.860 -0.043 1.759 1.761 1.756 -0.103 -0.111 -0.102 0.007 0.008 0.006 0.008 0.007 27 6.815 1.859 -0.044 1.761 1.765 1.755 -0.104 -0.112 -0.102 0.007 0.008 0.006 0.008 0.007 28 6.815 1.859 -0.043 1.759 1.768 1.754 -0.104 -0.112 -0.102 0.007 0.008 0.006 0.008 0.007 29 6.815 1.859 -0.043 1.761 1.766 1.753 -0.104 -0.112 -0.102 0.007 0.008 0.006 0.008 0.007 30 6.822 1.858 -0.043 1.760 1.777 1.754 -0.104 -0.113 -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 6.817 1.857 -0.043 1.757 1.773 1.754 -0.103 -0.112 -0.102 0.007 0.008 0.006 0.008 0.007 33 6.811 1.859 -0.043 1.760 1.762 1.753 -0.103 -0.111 -0.102 0.007 0.008 0.006 0.008 0.007 34 6.820 1.856 -0.042 1.757 1.781 1.752 -0.104 -0.111 -0.102 0.007 0.008 0.005 0.008 0.007 35 6.811 1.859 -0.043 1.758 1.761 1.755 -0.103 -0.111 -0.102 0.007 0.008 0.006 0.008 0.007 36 6.813 1.859 -0.043 1.755 1.766 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 1.768 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 1.767 1.758 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 1.756 1.765 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 53 6.822 1.855 -0.042 1.768 1.757 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 6.823 1.856 -0.042 1.766 1.759 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 1.758 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 1.762 1.765 -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 1.770 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 1.771 1.763 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 1.770 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 1.767 -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 1.767 -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 1.089 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 1.089 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 11.106 0.291 0.264 1.950 1.974 1.958 1.975 1.946 0.011 0.010 0.011 0.010 0.012 0.230 0.234 0.230 14 11.113 0.295 0.263 1.952 1.975 1.956 1.975 1.946 0.011 0.010 0.011 0.009 0.011 0.230 0.236 0.233 15 11.109 0.294 0.262 1.950 1.975 1.959 1.976 1.949 0.011 0.009 0.011 0.009 0.011 0.230 0.234 0.228 16 11.118 0.295 0.263 1.952 1.976 1.959 1.976 1.949 0.011 0.009 0.011 0.009 0.011 0.228 0.237 0.233 17 11.119 0.295 0.263 1.950 1.975 1.959 1.977 1.952 0.011 0.008 0.010 0.009 0.011 0.233 0.237 0.228 18 11.119 0.280 0.273 1.956 1.977 1.962 1.976 1.959 0.009 0.008 0.009 0.008 0.010 0.217 0.237 0.238 19 11.108 0.293 0.264 1.948 1.975 1.958 1.974 1.948 0.011 0.010 0.011 0.010 0.012 0.230 0.235 0.230 20 11.121 0.282 0.272 1.961 1.978 1.962 1.975 1.955 0.009 0.007 0.009 0.008 0.010 0.230 0.238 0.224 21 11.108 0.293 0.263 1.948 1.975 1.958 1.974 1.950 0.011 0.010 0.011 0.010 0.012 0.230 0.235 0.229 22 11.148 0.173 0.382 1.963 1.973 1.936 1.973 1.959 0.012 0.009 0.009 0.008 0.012 0.244 0.266 0.230 23 11.106 0.292 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 11.113 0.296 0.260 1.956 1.975 1.960 1.976 1.946 0.011 0.009 0.011 0.009 0.011 0.228 0.235 0.231 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 11.153 0.313 0.251 1.971 1.979 1.970 1.978 1.970 0.007 0.006 0.007 0.006 0.007 0.232 0.225 0.232 39 11.150 0.311 0.251 1.971 1.979 1.970 1.979 1.971 0.007 0.005 0.007 0.006 0.007 0.231 0.223 0.232 40 11.152 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 11.153 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 0.232 42 11.153 0.314 0.250 1.971 1.979 1.971 1.978 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 1.971 0.006 0.006 0.008 0.006 0.007 0.232 0.223 0.234 44 11.154 0.315 0.249 1.973 1.978 1.970 1.978 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 1.969 1.978 1.972 0.006 0.006 0.008 0.006 0.007 0.232 0.223 0.234 46 11.150 0.307 0.253 1.972 1.978 1.971 1.978 1.971 0.006 0.006 0.007 0.006 0.007 0.233 0.222 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 11.152 0.313 0.250 1.972 1.978 1.970 1.978 1.971 0.006 0.006 0.007 0.006 0.007 0.231 0.222 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 0.005 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 0.006 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 0.232 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 0.232 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 0.005 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 0.214 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 0.200 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 0.200 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 0.200 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 2.581 1.765 0.007 0.119 0.285 0.143 0.011 0.058 0.023 0.019 0.041 0.039 0.048 0.025 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1146 MB siesta: ============================== Begin CG move = 1 ============================== outcoor: Atomic coordinates (fractional): 0.48409601 0.42099633 0.37154849 1 1 O 0.48429849 0.92065594 0.37150650 1 2 O 0.98435684 0.17046972 0.37200146 1 3 O 0.98516904 0.67042084 0.37220477 1 4 O 0.65104340 0.17047949 0.37211149 1 5 O 0.65079183 0.67043620 0.37216058 1 6 O 0.81765803 0.42075178 0.37153391 1 7 O 0.81762401 0.92078052 0.37152825 1 8 O 0.15142539 0.42132269 0.37171989 1 9 O 0.15110892 0.92049487 0.37160564 1 10 O 0.31775173 0.17048322 0.37210394 1 11 O 0.31684517 0.66996670 0.37298106 1 12 O 0.65105011 0.33714000 0.36374155 2 13 Zn 0.65113175 0.83721326 0.36371746 2 14 Zn 0.98400382 0.33704906 0.36374385 2 15 Zn 0.98412648 0.83759696 0.36370702 2 16 Zn 0.31796672 0.33673906 0.36368902 2 17 Zn 0.31787508 0.83938300 0.36352774 2 18 Zn 0.48439588 0.08780206 0.36360506 2 19 Zn 0.48680116 0.58694423 0.36338697 2 20 Zn 0.15112385 0.08775796 0.36361402 2 21 Zn 0.14759500 0.58612982 0.36245747 2 22 Zn 0.81764020 0.08778645 0.36362327 2 23 Zn 0.81728633 0.58774617 0.36359553 2 24 Zn 0.65105853 0.32898619 0.32110371 1 25 O 0.65104937 0.82894028 0.32111468 1 26 O 0.98444192 0.32924867 0.32117298 1 27 O 0.98438922 0.82916305 0.32116864 1 28 O 0.31769664 0.32904044 0.32111687 1 29 O 0.31775766 0.82879054 0.32118388 1 30 O 0.48440645 0.08116448 0.32074771 1 31 O 0.48419423 0.58131756 0.32080334 1 32 O 0.15124076 0.08106464 0.32080662 1 33 O 0.15136187 0.58120394 0.32091289 1 34 O 0.81751002 0.08102059 0.32080629 1 35 O 0.81757908 0.58113930 0.32078369 1 36 O 0.81769014 0.41281243 0.30913856 2 37 Zn 0.81773266 0.91282939 0.30913984 2 38 Zn 0.15106435 0.41280460 0.30912297 2 39 Zn 0.15105490 0.91285689 0.30913346 2 40 Zn 0.48441844 0.41279417 0.30915399 2 41 Zn 0.48437402 0.91287844 0.30915507 2 42 Zn 0.65102647 0.16297891 0.30767655 2 43 Zn 0.65108062 0.66289560 0.30766428 2 44 Zn 0.31774660 0.16299748 0.30768178 2 45 Zn 0.31771958 0.66295009 0.30762570 2 46 Zn 0.98437902 0.16298886 0.30789234 2 47 Zn 0.98434831 0.66294984 0.30782621 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 0.23549541 0.62786869 0.40989165 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 -7.3298 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 -117976.2519 -117975.8897 -117975.9853 0.6895 -5.0381 Dipole moment in unit cell = 0.0000 -0.0000 16.4039 D Electric field for dipole correction = -0.000000 0.000000 -0.004534 Ry/Bohr/e siesta: 2 -118039.9458 -117970.5037 -117970.5688 1.2476 -2.3827 Dipole moment in unit cell = -0.0000 0.0000 -5.5479 D Electric field for dipole correction = 0.000000 -0.000000 0.001533 Ry/Bohr/e siesta: 3 -117976.3248 -117975.8364 -117975.9637 0.1109 -4.9557 Dipole moment in unit cell = -0.0000 0.0000 -6.4764 D Electric field for dipole correction = 0.000000 -0.000000 0.001790 Ry/Bohr/e siesta: 4 -117976.0883 -117975.8703 -117975.9627 0.0607 -5.0063 Dipole moment in unit cell = -0.0000 0.0000 -6.6609 D Electric field for dipole correction = 0.000000 -0.000000 0.001841 Ry/Bohr/e siesta: 5 -117976.0599 -117975.8775 -117975.9715 0.0413 -5.0174 Dipole moment in unit cell = -0.0000 0.0000 -6.7899 D Electric field for dipole correction = 0.000000 -0.000000 0.001877 Ry/Bohr/e siesta: 6 -117976.0458 -117975.8844 -117975.9809 0.0276 -5.0225 Dipole moment in unit cell = -0.0000 0.0000 -6.7190 D Electric field for dipole correction = 0.000000 -0.000000 0.001857 Ry/Bohr/e siesta: 7 -117976.0469 -117975.8864 -117975.9853 0.0345 -5.0136 Dipole moment in unit cell = -0.0000 0.0000 -6.7409 D Electric field for dipole correction = 0.000000 -0.000000 0.001863 Ry/Bohr/e siesta: 8 -117976.0438 -117975.8909 -117975.9885 0.0321 -5.0093 Dipole moment in unit cell = -0.0000 0.0000 -6.8033 D Electric field for dipole correction = 0.000000 -0.000000 0.001880 Ry/Bohr/e siesta: 9 -117976.0404 -117975.9064 -117976.0042 0.0284 -4.9949 Dipole moment in unit cell = -0.0000 0.0000 -6.7837 D Electric field for dipole correction = 0.000000 -0.000000 0.001875 Ry/Bohr/e siesta: 10 -117976.0421 -117975.9164 -117976.0134 0.0406 -4.9878 Dipole moment in unit cell = -0.0000 0.0000 -6.7548 D Electric field for dipole correction = 0.000000 -0.000000 0.001867 Ry/Bohr/e siesta: 11 -117976.0385 -117975.9397 -117976.0362 0.0258 -5.0062 Dipole moment in unit cell = -0.0000 0.0000 -6.7579 D Electric field for dipole correction = 0.000000 -0.000000 0.001868 Ry/Bohr/e siesta: 12 -117976.0373 -117975.9461 -117976.0432 0.0212 -5.0108 Dipole moment in unit cell = -0.0000 0.0000 -6.7978 D Electric field for dipole correction = 0.000000 -0.000000 0.001879 Ry/Bohr/e siesta: 13 -117976.0373 -117975.9633 -117976.0606 0.0316 -5.0066 Dipole moment in unit cell = -0.0000 0.0000 -6.7942 D Electric field for dipole correction = 0.000000 -0.000000 0.001878 Ry/Bohr/e siesta: 14 -117976.0363 -117975.9716 -117976.0687 0.0259 -5.0120 Dipole moment in unit cell = -0.0000 0.0000 -6.7960 D Electric field for dipole correction = 0.000000 -0.000000 0.001878 Ry/Bohr/e siesta: 15 -117976.0354 -117975.9821 -117976.0795 0.0191 -5.0168 Dipole moment in unit cell = -0.0000 0.0000 -6.8333 D Electric field for dipole correction = 0.000000 -0.000000 0.001889 Ry/Bohr/e siesta: 16 -117976.0339 -117975.9920 -117976.0898 0.0074 -5.0162 Dipole moment in unit cell = -0.0000 0.0000 -6.8364 D Electric field for dipole correction = 0.000000 -0.000000 0.001890 Ry/Bohr/e siesta: 17 -117976.0337 -117975.9934 -117976.0918 0.0070 -5.0155 Dipole moment in unit cell = -0.0000 0.0000 -6.8615 D Electric field for dipole correction = 0.000000 -0.000000 0.001897 Ry/Bohr/e siesta: 18 -117976.0330 -117976.0059 -117976.1042 0.0054 -5.0094 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 -117976.0331 -117976.0074 -117976.1059 0.0061 -5.0092 Dipole moment in unit cell = -0.0000 0.0000 -6.8480 D Electric field for dipole correction = 0.000000 -0.000000 0.001893 Ry/Bohr/e siesta: 20 -117976.0329 -117976.0128 -117976.1113 0.0038 -5.0113 Dipole moment in unit cell = -0.0000 0.0000 -6.8459 D Electric field for dipole correction = 0.000000 -0.000000 0.001892 Ry/Bohr/e siesta: 21 -117976.0329 -117976.0150 -117976.1136 0.0038 -5.0114 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: 22 -117976.0330 -117976.0175 -117976.1161 0.0036 -5.0123 Dipole moment in unit cell = -0.0000 0.0000 -6.8327 D Electric field for dipole correction = 0.000000 -0.000000 0.001889 Ry/Bohr/e siesta: 23 -117976.0331 -117976.0182 -117976.1167 0.0029 -5.0138 Dipole moment in unit cell = -0.0000 0.0000 -6.8306 D Electric field for dipole correction = 0.000000 -0.000000 0.001888 Ry/Bohr/e siesta: 24 -117976.0331 -117976.0182 -117976.1167 0.0024 -5.0142 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: 25 -117976.0333 -117976.0246 -117976.1232 0.0034 -5.0154 Dipole moment in unit cell = -0.0000 0.0000 -6.8250 D Electric field for dipole correction = 0.000000 -0.000000 0.001886 Ry/Bohr/e siesta: 26 -117976.0331 -117976.0251 -117976.1236 0.0018 -5.0154 Dipole moment in unit cell = -0.0000 0.0000 -6.8276 D Electric field for dipole correction = 0.000000 -0.000000 0.001887 Ry/Bohr/e siesta: 27 -117976.0331 -117976.0261 -117976.1247 0.0013 -5.0152 Dipole moment in unit cell = -0.0000 0.0000 -6.8305 D Electric field for dipole correction = 0.000000 -0.000000 0.001888 Ry/Bohr/e siesta: 28 -117976.0331 -117976.0264 -117976.1250 0.0012 -5.0151 Dipole moment in unit cell = -0.0000 0.0000 -6.8314 D Electric field for dipole correction = 0.000000 -0.000000 0.001888 Ry/Bohr/e siesta: 29 -117976.0331 -117976.0269 -117976.1254 0.0010 -5.0150 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: 30 -117976.0331 -117976.0278 -117976.1263 0.0009 -5.0150 Dipole moment in unit cell = -0.0000 0.0000 -6.8344 D Electric field for dipole correction = 0.000000 -0.000000 0.001889 Ry/Bohr/e siesta: 31 -117976.0331 -117976.0301 -117976.1287 0.0005 -5.0148 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: 32 -117976.0330 -117976.0302 -117976.1288 0.0005 -5.0148 Dipole moment in unit cell = -0.0000 0.0000 -6.8338 D Electric field for dipole correction = 0.000000 -0.000000 0.001889 Ry/Bohr/e siesta: 33 -117976.0330 -117976.0307 -117976.1292 0.0005 -5.0149 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) = -117976.0320 siesta: Atomic forces (eV/Ang): 1 -0.058081 -0.058338 0.424075 2 0.103686 0.015148 0.335410 3 -0.000320 -0.019750 0.245307 4 0.083443 0.081211 0.673557 5 0.004761 0.001434 0.226658 6 0.048774 0.085148 0.325626 7 -0.001432 -0.004101 0.303724 8 -0.020874 0.019444 0.278785 9 0.116062 0.014500 0.688416 10 -0.075677 -0.024581 0.425819 11 -0.000842 -0.042122 0.254334 12 -0.483569 -0.288833 2.032954 13 -0.019307 0.009289 0.107050 14 0.022718 0.027368 0.079096 15 0.001761 -0.014118 0.111300 16 -0.034719 0.056318 0.023715 17 0.030052 -0.055576 0.021855 18 0.029286 0.254618 -0.201274 19 0.012950 -0.013954 0.071980 20 0.316740 -0.078967 -0.236616 21 -0.010180 -0.023831 0.082945 22 -0.620349 -0.239988 -1.678385 23 -0.003484 0.000903 0.077046 24 -0.026180 0.038037 0.084602 25 -0.005571 0.004735 -0.041874 26 -0.006447 -0.011235 -0.020117 27 0.032665 0.019970 -0.025747 28 0.009664 -0.038021 -0.036098 29 -0.022656 0.023886 -0.034864 30 -0.006905 -0.121056 0.052031 31 -0.004783 -0.004914 -0.047122 32 -0.095457 0.054064 0.033782 33 -0.000454 -0.005728 -0.042502 34 0.054514 0.035509 -0.163131 35 0.007808 -0.006872 -0.044274 36 0.040141 0.012525 -0.029087 37 -0.002122 -0.016355 0.006160 38 -0.000108 -0.002296 0.002523 39 0.001398 -0.063188 -0.048719 40 -0.003140 -0.001619 -0.003276 41 0.005544 -0.018775 -0.005245 42 0.002312 0.001008 -0.003533 43 0.000642 -0.012557 0.000070 44 0.007518 -0.013518 -0.007481 45 -0.003043 -0.016506 0.005081 46 0.030100 0.002958 -0.141078 47 -0.000533 -0.012636 -0.008769 48 -0.046899 0.012911 -0.058099 49 -0.000855 0.006473 -0.037450 50 -0.006565 -0.002107 -0.030042 51 -0.000204 0.014897 -0.027316 52 0.004055 0.002684 -0.029317 53 0.004203 0.007317 -0.030838 54 0.004837 -0.004361 -0.027189 55 0.000636 0.004426 -0.028509 56 -0.003507 0.011748 -0.014794 57 -0.008279 -0.000354 -0.068840 58 0.005186 -0.004372 -0.063461 59 0.001592 0.007037 -0.037041 60 -0.003489 0.007225 -0.064364 61 -0.004955 -0.005679 0.067761 62 -0.002546 -0.018542 0.070711 63 0.003647 -0.010845 0.061773 64 -0.000315 -0.016956 0.059767 65 0.009949 -0.012612 0.070315 66 0.009945 -0.016454 0.064514 67 -0.003460 -0.000770 -0.028749 68 -0.002496 0.001977 -0.029723 69 0.004735 -0.007037 -0.018478 70 0.005041 0.000738 -0.025300 71 0.001767 0.002672 -0.028044 72 0.000633 0.010651 -0.036919 73 0.000158 0.008992 -0.044774 74 -0.001340 0.011180 -0.044898 75 0.002864 0.010400 -0.041743 76 0.004274 0.011263 -0.039835 77 0.001533 0.009759 -0.048218 78 0.002065 0.009330 -0.050247 79 0.001112 -0.001980 -0.008966 80 0.001235 -0.003185 -0.006977 81 -0.000315 -0.002934 -0.013169 82 -0.001329 -0.002107 -0.007476 83 0.002219 -0.004039 -0.005396 84 0.001849 -0.004682 0.000240 85 0.001800 0.035803 0.094700 86 0.001073 0.033970 0.095238 87 -0.002922 0.041003 0.100497 88 -0.003948 0.033653 0.099685 89 -0.000961 0.033405 0.099823 90 -0.000006 0.033162 0.099603 91 0.000484 -0.014476 -0.089737 92 -0.000334 -0.018416 -0.099583 93 0.001282 -0.015598 -0.096126 94 0.001337 -0.021291 -0.101108 95 -0.002592 -0.016983 -0.098668 96 -0.001632 -0.014482 -0.097153 97 0.000470 0.021608 0.153930 98 0.001071 0.021640 0.155344 99 -0.000598 0.022226 0.155071 100 0.000246 0.022330 0.155008 101 0.000611 0.021190 0.155341 102 0.000310 0.021694 0.155063 103 0.002018 -0.017337 0.014637 104 0.002037 -0.017867 0.015030 105 -0.000946 -0.017130 0.012960 106 -0.000683 -0.017509 0.012853 107 -0.000564 -0.015927 0.013823 108 -0.000184 -0.016933 0.016171 109 -0.000429 -0.170040 -0.169174 110 0.000504 -0.169603 -0.169788 111 0.000202 -0.169153 -0.169228 112 -0.000320 -0.169125 -0.169335 113 -0.000841 -0.168513 -0.170432 114 -0.001135 -0.169615 -0.169666 115 -0.000330 0.070042 -0.202562 116 -0.001134 0.070279 -0.202295 117 -0.000435 0.069880 -0.201572 118 -0.000715 0.068265 -0.203186 119 0.000434 0.067272 -0.203106 120 -0.000025 0.069996 -0.201924 121 -0.000029 0.066599 -0.342126 122 -0.000345 0.066630 -0.339664 123 -0.000001 0.067503 -0.336570 124 0.000315 0.067575 -0.336399 125 -0.000077 0.065989 -0.350003 126 0.000235 0.065189 -0.350930 127 -0.000007 -0.030121 -0.205053 128 -0.000020 -0.030533 -0.207474 129 0.000037 -0.030959 -0.209995 130 -0.000019 -0.030966 -0.209682 131 -0.000013 -0.028999 -0.196749 132 -0.000019 -0.028955 -0.195861 133 0.591953 0.337386 -0.211562 ---------------------------------------- Tot 0.028445 -0.324946 -1.148323 ---------------------------------------- Max 2.032954 Res 0.177258 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 2.032954 constrained Stress-tensor-Voigt (kbar): -25.17 -24.35 -15.72 0.04 -0.31 -0.35 (Free)E + p*V (eV/cell) -117904.1869 Target enthalpy (eV/cell) -117976.1306 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 6.768 1.844 -0.028 1.648 1.918 1.659 -0.078 -0.144 -0.080 0.007 0.006 0.004 0.006 0.007 2 6.763 1.843 -0.028 1.649 1.916 1.649 -0.079 -0.140 -0.077 0.007 0.006 0.004 0.006 0.007 3 6.748 1.845 -0.026 1.642 1.913 1.635 -0.077 -0.138 -0.076 0.007 0.006 0.004 0.006 0.007 4 6.754 1.850 -0.031 1.657 1.881 1.656 -0.080 -0.131 -0.077 0.007 0.006 0.004 0.006 0.007 5 6.745 1.846 -0.026 1.634 1.914 1.637 -0.076 -0.138 -0.075 0.007 0.006 0.004 0.006 0.007 6 6.761 1.843 -0.028 1.632 1.908 1.671 -0.077 -0.140 -0.078 0.007 0.006 0.004 0.006 0.007 7 6.753 1.844 -0.027 1.630 1.918 1.651 -0.077 -0.140 -0.077 0.007 0.006 0.004 0.006 0.007 8 6.753 1.844 -0.027 1.632 1.914 1.651 -0.077 -0.138 -0.077 0.007 0.006 0.004 0.006 0.007 9 6.757 1.850 -0.031 1.645 1.883 1.670 -0.076 -0.131 -0.082 0.007 0.006 0.004 0.006 0.007 10 6.768 1.843 -0.028 1.658 1.918 1.649 -0.081 -0.144 -0.076 0.007 0.006 0.004 0.006 0.007 11 6.748 1.845 -0.026 1.649 1.910 1.632 -0.077 -0.138 -0.076 0.007 0.006 0.004 0.006 0.007 12 6.784 1.855 -0.043 1.737 1.771 1.724 -0.101 -0.095 -0.100 0.009 0.006 0.006 0.006 0.008 25 6.815 1.859 -0.044 1.759 1.765 1.756 -0.103 -0.112 -0.102 0.007 0.008 0.006 0.008 0.007 26 6.812 1.859 -0.043 1.759 1.762 1.756 -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 1.766 1.755 -0.104 -0.112 -0.102 0.007 0.008 0.006 0.008 0.007 28 6.816 1.859 -0.043 1.758 1.769 1.754 -0.103 -0.112 -0.102 0.007 0.008 0.006 0.008 0.007 29 6.815 1.859 -0.043 1.761 1.767 1.753 -0.104 -0.112 -0.102 0.007 0.008 0.006 0.008 0.007 30 6.823 1.858 -0.044 1.761 1.776 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 1.753 -0.103 -0.112 -0.101 0.007 0.008 0.006 0.008 0.007 32 6.819 1.858 -0.043 1.759 1.772 1.756 -0.104 -0.112 -0.102 0.007 0.008 0.006 0.008 0.007 33 6.812 1.859 -0.043 1.759 1.764 1.752 -0.103 -0.112 -0.101 0.007 0.008 0.006 0.008 0.007 34 6.830 1.857 -0.044 1.765 1.779 1.761 -0.106 -0.111 -0.105 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 -0.112 -0.102 0.007 0.008 0.006 0.008 0.007 36 6.814 1.859 -0.043 1.755 1.768 1.755 -0.103 -0.112 -0.102 0.007 0.008 0.006 0.008 0.007 49 6.821 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 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 6.822 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 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 1.757 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 6.823 1.856 -0.042 1.766 1.759 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 6.824 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 1.766 1.760 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 6.829 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 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 1.763 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 1.767 -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 11.109 0.293 0.263 1.951 1.974 1.959 1.975 1.946 0.011 0.009 0.011 0.009 0.011 0.230 0.234 0.231 14 11.113 0.295 0.262 1.953 1.975 1.956 1.975 1.946 0.011 0.009 0.011 0.009 0.011 0.230 0.236 0.232 15 11.113 0.297 0.260 1.951 1.975 1.959 1.976 1.949 0.011 0.009 0.011 0.009 0.011 0.231 0.234 0.229 16 11.119 0.296 0.262 1.953 1.976 1.959 1.975 1.949 0.011 0.009 0.011 0.009 0.011 0.229 0.237 0.233 17 11.120 0.296 0.262 1.950 1.975 1.959 1.977 1.952 0.011 0.009 0.011 0.009 0.011 0.233 0.237 0.229 18 11.123 0.284 0.271 1.957 1.978 1.962 1.975 1.960 0.009 0.007 0.009 0.008 0.010 0.218 0.237 0.238 19 11.110 0.294 0.263 1.949 1.975 1.958 1.974 1.949 0.011 0.010 0.011 0.010 0.012 0.230 0.235 0.230 20 11.125 0.285 0.271 1.962 1.977 1.963 1.975 1.956 0.009 0.008 0.009 0.008 0.009 0.230 0.238 0.225 21 11.111 0.295 0.262 1.948 1.975 1.959 1.974 1.950 0.011 0.009 0.011 0.010 0.012 0.230 0.235 0.230 22 11.140 0.177 0.373 1.964 1.973 1.943 1.973 1.960 0.011 0.008 0.008 0.008 0.010 0.243 0.258 0.231 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 11.119 0.301 0.258 1.957 1.975 1.961 1.976 1.947 0.011 0.009 0.011 0.009 0.011 0.229 0.235 0.231 37 11.154 0.315 0.250 1.971 1.979 1.970 1.978 1.970 0.007 0.005 0.007 0.006 0.007 0.231 0.225 0.233 38 11.152 0.313 0.251 1.971 1.979 1.970 1.978 1.970 0.007 0.005 0.007 0.006 0.007 0.232 0.225 0.232 39 11.151 0.310 0.252 1.971 1.979 1.971 1.979 1.971 0.006 0.005 0.007 0.005 0.007 0.230 0.224 0.233 40 11.153 0.314 0.250 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 11.153 0.315 0.250 1.971 1.979 1.971 1.979 1.971 0.006 0.005 0.007 0.005 0.007 0.231 0.225 0.233 42 11.153 0.314 0.250 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 1.969 1.978 1.971 0.006 0.006 0.008 0.006 0.007 0.232 0.223 0.234 44 11.154 0.315 0.249 1.973 1.978 1.970 1.978 1.971 0.006 0.006 0.008 0.006 0.007 0.231 0.224 0.234 45 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 0.232 0.223 0.234 46 11.148 0.304 0.254 1.973 1.978 1.971 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 11.153 0.312 0.251 1.973 1.978 1.971 1.978 1.971 0.006 0.006 0.007 0.006 0.007 0.232 0.223 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 1.972 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 0.005 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 0.320 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 0.231 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 0.233 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 0.320 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 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 2.553 1.725 0.006 0.121 0.294 0.144 0.012 0.053 0.024 0.019 0.041 0.041 0.048 0.025 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1213 MB siesta: ============================== Begin CG move = 2 ============================== outcoor: Atomic coordinates (fractional): 0.48369302 0.42126696 0.37185879 1 1 O 0.48416211 0.92038524 0.37174487 1 2 O 0.98430681 0.17047478 0.37219799 1 3 O 0.98644100 0.67035178 0.37270609 1 4 O 0.65111877 0.17048823 0.37229545 1 5 O 0.65044387 0.67038549 0.37239151 1 6 O 0.81771137 0.42064091 0.37176402 1 7 O 0.81761412 0.92075004 0.37173685 1 8 O 0.15204509 0.42217933 0.37222455 1 9 O 0.15125041 0.92002714 0.37191725 1 10 O 0.31774596 0.17050132 0.37230130 1 11 O 0.31538044 0.66916799 0.37461955 1 12 O 0.65111299 0.33719484 0.36382722 2 13 Zn 0.65132512 0.83740545 0.36378118 2 14 Zn 0.98346642 0.33682411 0.36381821 2 15 Zn 0.98378413 0.83826695 0.36371378 2 16 Zn 0.31841235 0.33614531 0.36369533 2 17 Zn 0.31816937 0.84300213 0.36326834 2 18 Zn 0.48436678 0.08773378 0.36366123 2 19 Zn 0.49059944 0.58548835 0.36309668 2 20 Zn 0.15114950 0.08772726 0.36367653 2 21 Zn 0.14202520 0.58348552 0.36067200 2 22 Zn 0.81762550 0.08780652 0.36369406 2 23 Zn 0.81670277 0.58767644 0.36363655 2 24 Zn 0.65104883 0.32898278 0.32104119 1 25 O 0.65102931 0.82894269 0.32108011 1 26 O 0.98452588 0.32925479 0.32111577 1 27 O 0.98436854 0.82910780 0.32111026 1 28 O 0.31763050 0.32908352 0.32106541 1 29 O 0.31777285 0.82840331 0.32122371 1 30 O 0.48441965 0.08117588 0.32068849 1 31 O 0.48380854 0.58156533 0.32083777 1 32 O 0.15122685 0.08109117 0.32074554 1 33 O 0.15165585 0.58143424 0.32102409 1 34 O 0.81752716 0.08100124 0.32074868 1 35 O 0.81766759 0.58122551 0.32072450 1 36 O 0.81770994 0.41271614 0.30915385 2 37 Zn 0.81780721 0.91280391 0.30915322 2 38 Zn 0.15103466 0.41272009 0.30913339 2 39 Zn 0.15102041 0.91286633 0.30915430 2 40 Zn 0.48444200 0.41266099 0.30916703 2 41 Zn 0.48431832 0.91288267 0.30916922 2 42 Zn 0.65100771 0.16290558 0.30768677 2 43 Zn 0.65115436 0.66268556 0.30767891 2 44 Zn 0.31773055 0.16292582 0.30769708 2 45 Zn 0.31766620 0.66282070 0.30752261 2 46 Zn 0.98439525 0.16295381 0.30789278 2 47 Zn 0.98429803 0.66286114 0.30783501 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 0.23798741 0.62910645 0.41011231 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 -7.4354 D Electric field for dipole correction = 0.000000 -0.000000 0.002055 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117976.9635 -117976.1803 -117976.2789 0.9872 -5.1122 Dipole moment in unit cell = 0.0000 -0.0000 21.5568 D Electric field for dipole correction = -0.000000 0.000000 -0.005958 Ry/Bohr/e siesta: 2 -118078.1592 -117967.0901 -117967.1388 1.8512 -1.7751 Dipole moment in unit cell = -0.0000 0.0000 -6.0064 D Electric field for dipole correction = 0.000000 -0.000000 0.001660 Ry/Bohr/e siesta: 3 -117976.5272 -117976.1187 -117976.2639 0.1182 -5.0288 Dipole moment in unit cell = -0.0000 0.0000 -6.6643 D Electric field for dipole correction = 0.000000 -0.000000 0.001842 Ry/Bohr/e siesta: 4 -117976.3916 -117976.1484 -117976.2427 0.0852 -5.0509 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: 5 -117976.3854 -117976.1452 -117976.2493 0.0541 -5.0382 Dipole moment in unit cell = -0.0000 0.0000 -6.7326 D Electric field for dipole correction = 0.000000 -0.000000 0.001861 Ry/Bohr/e siesta: 6 -117976.3783 -117976.1428 -117976.2456 0.0544 -5.0180 Dipole moment in unit cell = -0.0000 0.0000 -6.7557 D Electric field for dipole correction = 0.000000 -0.000000 0.001867 Ry/Bohr/e siesta: 7 -117976.3766 -117976.1407 -117976.2420 0.0661 -4.9927 Dipole moment in unit cell = -0.0000 0.0000 -6.7379 D Electric field for dipole correction = 0.000000 -0.000000 0.001862 Ry/Bohr/e siesta: 8 -117976.3675 -117976.1498 -117976.2500 0.0473 -5.0095 Dipole moment in unit cell = -0.0000 0.0000 -6.7489 D Electric field for dipole correction = 0.000000 -0.000000 0.001865 Ry/Bohr/e siesta: 9 -117976.3649 -117976.1547 -117976.2555 0.0444 -5.0003 Dipole moment in unit cell = -0.0000 0.0000 -6.7700 D Electric field for dipole correction = 0.000000 -0.000000 0.001871 Ry/Bohr/e siesta: 10 -117976.3651 -117976.1604 -117976.2604 0.0668 -4.9866 Dipole moment in unit cell = -0.0000 0.0000 -6.7834 D Electric field for dipole correction = 0.000000 -0.000000 0.001875 Ry/Bohr/e siesta: 11 -117976.3678 -117976.1729 -117976.2722 0.0869 -4.9820 Dipole moment in unit cell = -0.0000 0.0000 -6.7752 D Electric field for dipole correction = 0.000000 -0.000000 0.001873 Ry/Bohr/e siesta: 12 -117976.3625 -117976.1895 -117976.2882 0.0698 -4.9974 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: 13 -117976.3593 -117976.1989 -117976.2980 0.0491 -5.0081 Dipole moment in unit cell = -0.0000 0.0000 -6.7911 D Electric field for dipole correction = 0.000000 -0.000000 0.001877 Ry/Bohr/e siesta: 14 -117976.3559 -117976.2153 -117976.3148 0.0270 -5.0161 Dipole moment in unit cell = -0.0000 0.0000 -6.7988 D Electric field for dipole correction = 0.000000 -0.000000 0.001879 Ry/Bohr/e siesta: 15 -117976.3550 -117976.2225 -117976.3226 0.0258 -5.0163 Dipole moment in unit cell = -0.0000 0.0000 -6.8253 D Electric field for dipole correction = 0.000000 -0.000000 0.001887 Ry/Bohr/e siesta: 16 -117976.3534 -117976.2373 -117976.3376 0.0113 -5.0163 Dipole moment in unit cell = -0.0000 0.0000 -6.8395 D Electric field for dipole correction = 0.000000 -0.000000 0.001890 Ry/Bohr/e siesta: 17 -117976.3537 -117976.2437 -117976.3442 0.0380 -5.0050 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: 18 -117976.3529 -117976.2517 -117976.3521 0.0253 -5.0074 Dipole moment in unit cell = -0.0000 0.0000 -6.8314 D Electric field for dipole correction = 0.000000 -0.000000 0.001888 Ry/Bohr/e siesta: 19 -117976.3529 -117976.2719 -117976.3723 0.0361 -5.0038 Dipole moment in unit cell = -0.0000 0.0000 -6.8481 D Electric field for dipole correction = 0.000000 -0.000000 0.001893 Ry/Bohr/e siesta: 20 -117976.3522 -117976.2812 -117976.3819 0.0234 -5.0043 Dipole moment in unit cell = -0.0000 0.0000 -6.8546 D Electric field for dipole correction = 0.000000 -0.000000 0.001895 Ry/Bohr/e siesta: 21 -117976.3519 -117976.2847 -117976.3854 0.0106 -5.0067 Dipole moment in unit cell = -0.0000 0.0000 -6.8338 D Electric field for dipole correction = 0.000000 -0.000000 0.001889 Ry/Bohr/e siesta: 22 -117976.3519 -117976.2935 -117976.3942 0.0097 -5.0096 Dipole moment in unit cell = -0.0000 0.0000 -6.8112 D Electric field for dipole correction = 0.000000 -0.000000 0.001883 Ry/Bohr/e siesta: 23 -117976.3519 -117976.3111 -117976.4119 0.0031 -5.0153 Dipole moment in unit cell = -0.0000 0.0000 -6.8045 D Electric field for dipole correction = 0.000000 -0.000000 0.001881 Ry/Bohr/e siesta: 24 -117976.3520 -117976.3122 -117976.4130 0.0102 -5.0139 Dipole moment in unit cell = -0.0000 0.0000 -6.8055 D Electric field for dipole correction = 0.000000 -0.000000 0.001881 Ry/Bohr/e siesta: 25 -117976.3521 -117976.3174 -117976.4181 0.0043 -5.0151 Dipole moment in unit cell = -0.0000 0.0000 -6.8046 D Electric field for dipole correction = 0.000000 -0.000000 0.001881 Ry/Bohr/e siesta: 26 -117976.3520 -117976.3241 -117976.4248 0.0056 -5.0147 Dipole moment in unit cell = -0.0000 0.0000 -6.8067 D Electric field for dipole correction = 0.000000 -0.000000 0.001881 Ry/Bohr/e siesta: 27 -117976.3521 -117976.3241 -117976.4248 0.0062 -5.0142 Dipole moment in unit cell = -0.0000 0.0000 -6.8045 D Electric field for dipole correction = 0.000000 -0.000000 0.001881 Ry/Bohr/e siesta: 28 -117976.3520 -117976.3238 -117976.4245 0.0048 -5.0150 Dipole moment in unit cell = -0.0000 0.0000 -6.8056 D Electric field for dipole correction = 0.000000 -0.000000 0.001881 Ry/Bohr/e siesta: 29 -117976.3520 -117976.3256 -117976.4263 0.0036 -5.0153 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: 30 -117976.3519 -117976.3345 -117976.4351 0.0028 -5.0143 Dipole moment in unit cell = -0.0000 0.0000 -6.8163 D Electric field for dipole correction = 0.000000 -0.000000 0.001884 Ry/Bohr/e siesta: 31 -117976.3519 -117976.3364 -117976.4371 0.0019 -5.0143 Dipole moment in unit cell = -0.0000 0.0000 -6.8172 D Electric field for dipole correction = 0.000000 -0.000000 0.001884 Ry/Bohr/e siesta: 32 -117976.3519 -117976.3370 -117976.4376 0.0017 -5.0143 Dipole moment in unit cell = -0.0000 0.0000 -6.8176 D Electric field for dipole correction = 0.000000 -0.000000 0.001884 Ry/Bohr/e siesta: 33 -117976.3518 -117976.3427 -117976.4433 0.0011 -5.0144 Dipole moment in unit cell = -0.0000 0.0000 -6.8173 D Electric field for dipole correction = 0.000000 -0.000000 0.001884 Ry/Bohr/e siesta: 34 -117976.3518 -117976.3431 -117976.4437 0.0011 -5.0144 Dipole moment in unit cell = -0.0000 0.0000 -6.8160 D Electric field for dipole correction = 0.000000 -0.000000 0.001884 Ry/Bohr/e siesta: 35 -117976.3518 -117976.3462 -117976.4468 0.0005 -5.0147 Dipole moment in unit cell = -0.0000 0.0000 -6.8155 D Electric field for dipole correction = 0.000000 -0.000000 0.001884 Ry/Bohr/e siesta: E_KS(eV) = -117976.3462 siesta: Atomic forces (eV/Ang): 1 0.016181 -0.268308 0.395426 2 0.334100 0.167321 0.340346 3 0.021594 -0.053636 0.205828 4 -0.220816 0.202788 0.681906 5 -0.023007 0.001585 0.184603 6 0.278395 0.259796 0.345961 7 -0.030579 0.047940 0.265646 8 -0.048674 0.065481 0.254957 9 0.045711 -0.270637 0.653431 10 -0.251313 0.155858 0.398706 11 0.000271 -0.116288 0.226881 12 -0.491949 -0.279734 1.477849 13 -0.073550 -0.004658 0.086784 14 -0.031207 -0.032558 0.061025 15 0.220022 0.068281 0.121770 16 0.072512 -0.188231 0.047167 17 -0.106709 0.121045 0.041272 18 -0.074261 -0.338398 0.023790 19 0.044785 -0.003307 0.054735 20 -0.215402 0.294639 -0.023287 21 -0.040744 -0.045395 0.069298 22 -0.005456 0.094001 -0.163522 23 0.000799 -0.010488 0.041263 24 0.177251 0.127677 0.128237 25 -0.010735 0.015205 0.032273 26 -0.008299 -0.032354 0.026600 27 0.049704 0.054368 0.059207 28 0.037099 -0.077023 0.035599 29 -0.033736 0.044542 0.024007 30 -0.027326 -0.117998 0.047316 31 -0.019800 -0.020833 0.013459 32 -0.076395 0.013297 0.006436 33 0.005057 -0.030059 0.025300 34 0.055666 -0.011985 -0.981946 35 0.012846 -0.009310 0.012618 36 0.070331 -0.012167 0.055385 37 -0.014020 0.001688 -0.026132 38 -0.039846 0.010253 -0.026096 39 0.018200 -0.132072 -0.158734 40 0.002942 0.004868 -0.049617 41 0.003543 0.012712 -0.046569 42 0.034721 -0.000859 -0.042136 43 0.008585 0.001693 -0.019594 44 -0.013118 0.061416 -0.050124 45 0.004440 -0.003787 -0.022972 46 0.108080 0.075630 -0.151401 47 -0.009400 -0.014062 -0.024460 48 -0.115186 0.091322 -0.183974 49 0.003131 0.010596 -0.035477 50 -0.003829 -0.006151 -0.030537 51 0.002518 0.039786 0.004806 52 0.010634 -0.008289 -0.016720 53 -0.002053 0.019699 -0.019309 54 -0.004213 -0.012744 -0.019239 55 -0.000060 0.004106 -0.032816 56 -0.010288 0.005829 -0.003301 57 -0.006220 0.002303 -0.073207 58 0.024966 -0.015200 -0.034440 59 0.000214 0.010192 -0.037676 60 -0.016416 -0.000487 -0.055732 61 -0.006544 -0.004720 0.071210 62 -0.008170 -0.026075 0.068187 63 0.004649 -0.006877 0.065113 64 0.015293 -0.025869 0.046658 65 0.010634 -0.008797 0.072938 66 -0.000179 -0.021999 0.030596 67 0.002686 -0.009238 -0.030145 68 -0.001977 0.020542 -0.041027 69 -0.005224 -0.012165 -0.019449 70 0.001913 0.009271 -0.026674 71 0.005395 -0.001182 -0.024740 72 0.003339 0.013032 -0.033294 73 0.000474 0.008312 -0.047340 74 -0.000321 0.012916 -0.044562 75 0.002510 0.009217 -0.043882 76 0.001753 0.013359 -0.036764 77 0.001536 0.008642 -0.049971 78 0.003627 0.010767 -0.046118 79 0.000065 -0.000580 -0.008744 80 0.001074 -0.006244 -0.003749 81 0.001342 -0.001964 -0.013631 82 -0.000560 -0.003776 -0.006556 83 0.001584 -0.003256 -0.007574 84 0.001230 -0.005479 0.000067 85 0.001531 0.035702 0.096053 86 0.000102 0.033978 0.094069 87 -0.002774 0.040782 0.101982 88 -0.003736 0.033351 0.095822 89 -0.000843 0.033620 0.101554 90 0.000818 0.033218 0.099693 91 0.000319 -0.015837 -0.090344 92 -0.001041 -0.017172 -0.099394 93 0.000932 -0.016314 -0.094874 94 0.001076 -0.020262 -0.100326 95 -0.002041 -0.018422 -0.098309 96 -0.000665 -0.013271 -0.096910 97 0.000471 0.021560 0.153460 98 0.001074 0.021735 0.155317 99 -0.000527 0.022156 0.154435 100 0.000421 0.022328 0.154823 101 0.000565 0.021025 0.154599 102 0.000204 0.021661 0.154984 103 0.002048 -0.017196 0.014075 104 0.002096 -0.018013 0.014707 105 -0.001053 -0.016896 0.012586 106 -0.000883 -0.017649 0.012720 107 -0.000532 -0.015689 0.013407 108 -0.000035 -0.017025 0.016120 109 -0.000325 -0.169896 -0.168942 110 0.000466 -0.169727 -0.169834 111 0.000118 -0.169035 -0.168997 112 -0.000372 -0.169288 -0.169377 113 -0.000864 -0.168416 -0.170177 114 -0.001064 -0.169783 -0.169544 115 -0.000366 0.070193 -0.202384 116 -0.001204 0.070157 -0.202313 117 -0.000383 0.070011 -0.201326 118 -0.000658 0.068236 -0.203207 119 0.000406 0.067454 -0.202987 120 -0.000009 0.069871 -0.202068 121 -0.000051 0.066606 -0.341971 122 -0.000322 0.066729 -0.339472 123 0.000010 0.067510 -0.336445 124 0.000283 0.067679 -0.336203 125 -0.000056 0.065977 -0.349852 126 0.000247 0.065325 -0.350746 127 -0.000007 -0.030164 -0.205307 128 -0.000011 -0.030568 -0.207710 129 0.000038 -0.031006 -0.210255 130 -0.000026 -0.031010 -0.209914 131 -0.000011 -0.029050 -0.197007 132 -0.000018 -0.028985 -0.196105 133 0.381684 0.225760 -0.812621 ---------------------------------------- Tot 0.050846 -0.081312 -1.313097 ---------------------------------------- Max 1.477849 Res 0.153142 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.477849 constrained Stress-tensor-Voigt (kbar): -24.82 -23.85 -15.72 0.12 -0.23 -0.14 (Free)E + p*V (eV/cell) -117905.4284 Target enthalpy (eV/cell) -117976.4469 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 6.769 1.845 -0.029 1.646 1.915 1.662 -0.077 -0.144 -0.081 0.007 0.006 0.004 0.006 0.007 2 6.767 1.844 -0.029 1.652 1.916 1.651 -0.080 -0.140 -0.076 0.007 0.006 0.004 0.006 0.007 3 6.748 1.845 -0.026 1.641 1.914 1.635 -0.076 -0.139 -0.076 0.007 0.006 0.004 0.006 0.007 4 6.748 1.854 -0.031 1.659 1.855 1.667 -0.079 -0.128 -0.078 0.007 0.006 0.004 0.006 0.007 5 6.744 1.846 -0.026 1.633 1.914 1.637 -0.076 -0.138 -0.075 0.007 0.006 0.004 0.006 0.007 6 6.766 1.844 -0.028 1.634 1.909 1.673 -0.078 -0.140 -0.078 0.007 0.006 0.004 0.006 0.007 7 6.754 1.843 -0.027 1.629 1.921 1.651 -0.076 -0.140 -0.076 0.007 0.006 0.004 0.006 0.007 8 6.755 1.844 -0.027 1.632 1.915 1.653 -0.077 -0.139 -0.076 0.007 0.006 0.004 0.006 0.007 9 6.750 1.854 -0.031 1.650 1.859 1.675 -0.076 -0.128 -0.082 0.006 0.006 0.004 0.006 0.007 10 6.770 1.845 -0.029 1.661 1.914 1.649 -0.082 -0.144 -0.076 0.007 0.006 0.004 0.006 0.007 11 6.750 1.845 -0.027 1.649 1.913 1.631 -0.077 -0.139 -0.076 0.007 0.006 0.004 0.006 0.007 12 6.761 1.849 -0.035 1.734 1.740 1.727 -0.097 -0.089 -0.098 0.008 0.005 0.007 0.005 0.007 25 6.815 1.859 -0.044 1.758 1.768 1.755 -0.103 -0.112 -0.102 0.007 0.008 0.006 0.008 0.007 26 6.812 1.859 -0.043 1.757 1.764 1.755 -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 1.769 1.754 -0.104 -0.112 -0.102 0.007 0.008 0.006 0.008 0.007 28 6.817 1.859 -0.043 1.757 1.772 1.754 -0.103 -0.113 -0.102 0.007 0.008 0.006 0.008 0.007 29 6.817 1.859 -0.043 1.761 1.769 1.753 -0.104 -0.112 -0.101 0.007 0.008 0.006 0.008 0.007 30 6.824 1.858 -0.044 1.763 1.774 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 1.758 1.766 1.752 -0.103 -0.112 -0.101 0.007 0.008 0.006 0.008 0.007 32 6.822 1.858 -0.044 1.763 1.770 1.758 -0.105 -0.111 -0.103 0.007 0.008 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 6.846 1.858 -0.048 1.779 1.773 1.775 -0.111 -0.108 -0.110 0.007 0.009 0.006 0.008 0.007 35 6.811 1.859 -0.043 1.757 1.763 1.754 -0.102 -0.112 -0.101 0.007 0.008 0.006 0.008 0.007 36 6.815 1.858 -0.043 1.756 1.771 1.754 -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 -0.042 1.768 1.754 1.766 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 51 6.823 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 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 1.757 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 6.823 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 1.855 -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 1.760 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 1.762 1.766 -0.105 -0.108 -0.105 0.007 0.008 0.006 0.008 0.007 59 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 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 1.771 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 6.829 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 6.830 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 1.747 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 1.767 -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 11.115 0.298 0.261 1.951 1.975 1.960 1.976 1.947 0.011 0.009 0.011 0.009 0.011 0.231 0.234 0.231 14 11.114 0.297 0.260 1.954 1.976 1.957 1.976 1.946 0.011 0.009 0.011 0.009 0.011 0.230 0.235 0.232 15 11.121 0.303 0.258 1.952 1.975 1.960 1.977 1.950 0.011 0.009 0.011 0.009 0.011 0.233 0.234 0.229 16 11.121 0.298 0.261 1.954 1.977 1.960 1.975 1.949 0.011 0.008 0.010 0.009 0.011 0.229 0.236 0.233 17 11.122 0.298 0.261 1.950 1.974 1.960 1.977 1.952 0.011 0.009 0.011 0.009 0.011 0.233 0.236 0.229 18 11.129 0.290 0.270 1.958 1.978 1.963 1.973 1.960 0.009 0.007 0.009 0.009 0.009 0.220 0.237 0.238 19 11.115 0.297 0.262 1.949 1.975 1.960 1.974 1.950 0.011 0.009 0.011 0.009 0.011 0.231 0.235 0.231 20 11.131 0.291 0.269 1.963 1.975 1.963 1.975 1.956 0.009 0.008 0.009 0.008 0.009 0.231 0.238 0.226 21 11.116 0.299 0.261 1.949 1.975 1.960 1.974 1.951 0.011 0.009 0.011 0.009 0.011 0.230 0.235 0.231 22 11.132 0.183 0.362 1.966 1.972 1.950 1.974 1.963 0.009 0.008 0.006 0.007 0.009 0.243 0.249 0.231 23 11.110 0.294 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 11.129 0.308 0.255 1.959 1.975 1.962 1.976 1.948 0.010 0.009 0.010 0.008 0.010 0.230 0.234 0.232 37 11.155 0.316 0.249 1.972 1.979 1.970 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 11.152 0.308 0.253 1.971 1.979 1.971 1.979 1.972 0.006 0.005 0.007 0.005 0.007 0.228 0.226 0.234 40 11.155 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 0.231 41 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 0.230 0.225 0.233 42 11.154 0.314 0.250 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 1.969 1.978 1.971 0.006 0.006 0.008 0.006 0.007 0.232 0.223 0.233 44 11.155 0.316 0.249 1.973 1.978 1.971 1.978 1.971 0.006 0.005 0.007 0.006 0.007 0.231 0.224 0.233 45 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 0.232 0.224 0.233 46 11.145 0.299 0.256 1.973 1.979 1.971 1.978 1.972 0.006 0.005 0.007 0.006 0.006 0.232 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 0.223 0.233 48 11.153 0.309 0.253 1.973 1.979 1.971 1.978 1.971 0.006 0.005 0.007 0.006 0.006 0.232 0.225 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 1.972 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 1.973 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 1.972 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 11.170 0.321 0.244 1.975 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 0.200 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 2.493 1.641 0.007 0.125 0.303 0.147 0.015 0.050 0.025 0.020 0.042 0.045 0.048 0.026 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1217 MB siesta: ============================== Begin CG move = 3 ============================== outcoor: Atomic coordinates (fractional): 0.48322565 0.42158083 0.37221867 1 1 O 0.48400395 0.92007129 0.37202134 1 2 O 0.98424878 0.17048065 0.37242591 1 3 O 0.98791621 0.67027168 0.37328752 1 4 O 0.65120618 0.17049837 0.37250880 1 5 O 0.65004031 0.67032668 0.37265935 1 6 O 0.81777323 0.42051232 0.37203090 1 7 O 0.81760265 0.92071468 0.37197879 1 8 O 0.15276382 0.42317285 0.37280985 1 9 O 0.15141451 0.91948466 0.37227865 1 10 O 0.31773927 0.17052231 0.37253021 1 11 O 0.31368166 0.66824166 0.37651984 1 12 O 0.65118592 0.33725843 0.36392657 2 13 Zn 0.65154938 0.83762835 0.36385509 2 14 Zn 0.98284314 0.33656321 0.36390446 2 15 Zn 0.98338707 0.83904400 0.36372163 2 16 Zn 0.31892919 0.33545668 0.36370265 2 17 Zn 0.31851070 0.84719956 0.36296749 2 18 Zn 0.48433302 0.08765459 0.36372636 2 19 Zn 0.49500464 0.58379984 0.36276000 2 20 Zn 0.15117924 0.08769166 0.36374903 2 21 Zn 0.13556541 0.58041869 0.35860122 2 22 Zn 0.81760844 0.08782980 0.36377616 2 23 Zn 0.81602596 0.58759557 0.36368413 2 24 Zn 0.65103757 0.32897883 0.32096868 1 25 O 0.65100605 0.82894548 0.32104002 1 26 O 0.98462327 0.32926188 0.32104942 1 27 O 0.98434457 0.82904372 0.32104256 1 28 O 0.31755380 0.32913348 0.32100573 1 29 O 0.31779047 0.82795420 0.32126990 1 30 O 0.48443496 0.08118910 0.32061981 1 31 O 0.48336122 0.58185268 0.32087769 1 32 O 0.15121072 0.08112195 0.32067471 1 33 O 0.15199681 0.58170133 0.32115307 1 34 O 0.81754704 0.08097879 0.32068186 1 35 O 0.81777024 0.58132549 0.32065585 1 36 O 0.81773291 0.41260446 0.30917158 2 37 Zn 0.81789368 0.91277435 0.30916873 2 38 Zn 0.15100024 0.41262209 0.30914548 2 39 Zn 0.15098041 0.91287729 0.30917848 2 40 Zn 0.48446932 0.41250654 0.30918215 2 41 Zn 0.48425371 0.91288758 0.30918562 2 42 Zn 0.65098595 0.16282052 0.30769862 2 43 Zn 0.65123987 0.66244197 0.30769588 2 44 Zn 0.31771194 0.16284270 0.30771482 2 45 Zn 0.31760430 0.66267063 0.30740304 2 46 Zn 0.98441408 0.16291317 0.30789328 2 47 Zn 0.98423972 0.66275827 0.30784520 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 0.24087761 0.63054200 0.41036824 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 -7.2616 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 -117977.0469 -117976.2197 -117976.3204 0.9846 -5.1614 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 -118041.2399 -117968.5203 -117968.5785 1.6708 -2.1605 Dipole moment in unit cell = -0.0000 0.0000 -4.5234 D Electric field for dipole correction = 0.000000 -0.000000 0.001250 Ry/Bohr/e siesta: 3 -117977.2131 -117976.1277 -117976.2119 0.2884 -4.8702 Dipole moment in unit cell = -0.0000 0.0000 -6.0875 D Electric field for dipole correction = 0.000000 -0.000000 0.001683 Ry/Bohr/e siesta: 4 -117976.4677 -117976.2109 -117976.3037 0.1833 -5.0252 Dipole moment in unit cell = -0.0000 0.0000 -6.5158 D Electric field for dipole correction = 0.000000 -0.000000 0.001801 Ry/Bohr/e siesta: 5 -117976.3682 -117976.2224 -117976.3203 0.0974 -5.0484 Dipole moment in unit cell = -0.0000 0.0000 -6.4767 D Electric field for dipole correction = 0.000000 -0.000000 0.001790 Ry/Bohr/e siesta: 6 -117976.3665 -117976.2199 -117976.3256 0.0790 -5.0355 Dipole moment in unit cell = -0.0000 0.0000 -6.5106 D Electric field for dipole correction = 0.000000 -0.000000 0.001800 Ry/Bohr/e siesta: 7 -117976.3653 -117976.2188 -117976.3242 0.1048 -5.0076 Dipole moment in unit cell = -0.0000 0.0000 -6.5623 D Electric field for dipole correction = 0.000000 -0.000000 0.001814 Ry/Bohr/e siesta: 8 -117976.3548 -117976.2217 -117976.3243 0.0923 -4.9978 Dipole moment in unit cell = -0.0000 0.0000 -6.6624 D Electric field for dipole correction = 0.000000 -0.000000 0.001841 Ry/Bohr/e siesta: 9 -117976.3411 -117976.2294 -117976.3321 0.0621 -5.0076 Dipole moment in unit cell = -0.0000 0.0000 -6.7076 D Electric field for dipole correction = 0.000000 -0.000000 0.001854 Ry/Bohr/e siesta: 10 -117976.3386 -117976.2335 -117976.3338 0.0626 -4.9930 Dipole moment in unit cell = -0.0000 0.0000 -6.7106 D Electric field for dipole correction = 0.000000 -0.000000 0.001855 Ry/Bohr/e siesta: 11 -117976.3352 -117976.2407 -117976.3397 0.0620 -4.9826 Dipole moment in unit cell = -0.0000 0.0000 -6.6933 D Electric field for dipole correction = 0.000000 -0.000000 0.001850 Ry/Bohr/e siesta: 12 -117976.3372 -117976.2430 -117976.3439 0.0739 -4.9820 Dipole moment in unit cell = -0.0000 0.0000 -6.7070 D Electric field for dipole correction = 0.000000 -0.000000 0.001854 Ry/Bohr/e siesta: 13 -117976.3439 -117976.2570 -117976.3578 0.1014 -5.0103 Dipole moment in unit cell = -0.0000 0.0000 -6.6835 D Electric field for dipole correction = 0.000000 -0.000000 0.001847 Ry/Bohr/e siesta: 14 -117976.3349 -117976.2542 -117976.3491 0.0152 -5.0013 Dipole moment in unit cell = -0.0000 0.0000 -6.6873 D Electric field for dipole correction = 0.000000 -0.000000 0.001848 Ry/Bohr/e siesta: 15 -117976.3337 -117976.2548 -117976.3545 0.0287 -5.0005 Dipole moment in unit cell = -0.0000 0.0000 -6.6706 D Electric field for dipole correction = 0.000000 -0.000000 0.001844 Ry/Bohr/e siesta: 16 -117976.3300 -117976.2620 -117976.3623 0.0441 -5.0038 Dipole moment in unit cell = -0.0000 0.0000 -6.6637 D Electric field for dipole correction = 0.000000 -0.000000 0.001842 Ry/Bohr/e siesta: 17 -117976.3294 -117976.2642 -117976.3649 0.0416 -5.0061 Dipole moment in unit cell = -0.0000 0.0000 -6.6948 D Electric field for dipole correction = 0.000000 -0.000000 0.001850 Ry/Bohr/e siesta: 18 -117976.3275 -117976.2714 -117976.3723 0.0391 -5.0036 Dipole moment in unit cell = -0.0000 0.0000 -6.7022 D Electric field for dipole correction = 0.000000 -0.000000 0.001853 Ry/Bohr/e siesta: 19 -117976.3273 -117976.2726 -117976.3735 0.0376 -5.0025 Dipole moment in unit cell = -0.0000 0.0000 -6.7296 D Electric field for dipole correction = 0.000000 -0.000000 0.001860 Ry/Bohr/e siesta: 20 -117976.3262 -117976.2800 -117976.3808 0.0330 -4.9987 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: 21 -117976.3257 -117976.2847 -117976.3854 0.0250 -4.9991 Dipole moment in unit cell = -0.0000 0.0000 -6.7456 D Electric field for dipole correction = 0.000000 -0.000000 0.001865 Ry/Bohr/e siesta: 22 -117976.3256 -117976.2900 -117976.3907 0.0075 -5.0010 Dipole moment in unit cell = -0.0000 0.0000 -6.7280 D Electric field for dipole correction = 0.000000 -0.000000 0.001860 Ry/Bohr/e siesta: 23 -117976.3256 -117976.2910 -117976.3916 0.0097 -5.0031 Dipole moment in unit cell = -0.0000 0.0000 -6.7277 D Electric field for dipole correction = 0.000000 -0.000000 0.001860 Ry/Bohr/e siesta: 24 -117976.3256 -117976.2914 -117976.3922 0.0086 -5.0033 Dipole moment in unit cell = -0.0000 0.0000 -6.7190 D Electric field for dipole correction = 0.000000 -0.000000 0.001857 Ry/Bohr/e siesta: 25 -117976.3256 -117976.2943 -117976.3951 0.0073 -5.0045 Dipole moment in unit cell = -0.0000 0.0000 -6.7110 D Electric field for dipole correction = 0.000000 -0.000000 0.001855 Ry/Bohr/e siesta: 26 -117976.3257 -117976.3016 -117976.4023 0.0068 -5.0057 Dipole moment in unit cell = -0.0000 0.0000 -6.7117 D Electric field for dipole correction = 0.000000 -0.000000 0.001855 Ry/Bohr/e siesta: 27 -117976.3257 -117976.3025 -117976.4030 0.0070 -5.0055 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: 28 -117976.3257 -117976.3075 -117976.4080 0.0029 -5.0055 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: 29 -117976.3257 -117976.3094 -117976.4098 0.0038 -5.0069 Dipole moment in unit cell = -0.0000 0.0000 -6.7177 D Electric field for dipole correction = 0.000000 -0.000000 0.001857 Ry/Bohr/e siesta: 30 -117976.3258 -117976.3133 -117976.4137 0.0015 -5.0063 Dipole moment in unit cell = -0.0000 0.0000 -6.7166 D Electric field for dipole correction = 0.000000 -0.000000 0.001856 Ry/Bohr/e siesta: 31 -117976.3258 -117976.3139 -117976.4143 0.0023 -5.0062 Dipole moment in unit cell = -0.0000 0.0000 -6.7168 D Electric field for dipole correction = 0.000000 -0.000000 0.001857 Ry/Bohr/e siesta: 32 -117976.3257 -117976.3158 -117976.4162 0.0020 -5.0062 Dipole moment in unit cell = -0.0000 0.0000 -6.7179 D Electric field for dipole correction = 0.000000 -0.000000 0.001857 Ry/Bohr/e siesta: 33 -117976.3258 -117976.3163 -117976.4167 0.0025 -5.0060 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: 34 -117976.3257 -117976.3168 -117976.4172 0.0026 -5.0056 Dipole moment in unit cell = -0.0000 0.0000 -6.7213 D Electric field for dipole correction = 0.000000 -0.000000 0.001858 Ry/Bohr/e siesta: 35 -117976.3258 -117976.3215 -117976.4218 0.0008 -5.0058 Dipole moment in unit cell = -0.0000 0.0000 -6.7205 D Electric field for dipole correction = 0.000000 -0.000000 0.001858 Ry/Bohr/e siesta: 36 -117976.3257 -117976.3215 -117976.4219 0.0008 -5.0058 Dipole moment in unit cell = -0.0000 0.0000 -6.7187 D Electric field for dipole correction = 0.000000 -0.000000 0.001857 Ry/Bohr/e siesta: 37 -117976.3257 -117976.3224 -117976.4227 0.0005 -5.0061 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: E_KS(eV) = -117976.3225 siesta: Atomic forces (eV/Ang): 1 0.084825 -0.477588 0.354540 2 0.606642 0.326228 0.347244 3 0.046017 -0.091057 0.168818 4 -0.368848 0.237736 0.693571 5 -0.056057 0.004056 0.148551 6 0.537983 0.474454 0.401274 7 -0.068204 0.106732 0.209899 8 -0.080614 0.116166 0.223066 9 -0.043102 -0.402186 0.622834 10 -0.439384 0.334847 0.366634 11 -0.000175 -0.199047 0.208807 12 -0.282506 -0.141198 0.647703 13 -0.132989 -0.029326 0.066235 14 -0.092638 -0.102951 0.040517 15 0.442187 0.136849 0.148421 16 0.208484 -0.463510 0.078990 17 -0.243110 0.313813 0.066374 18 -0.205845 -1.065081 0.178246 19 0.084831 0.020808 0.039936 20 -0.986632 0.351107 0.144358 21 -0.077988 -0.059953 0.060397 22 0.433517 0.157744 2.071055 23 0.002505 -0.017395 -0.000467 24 0.392009 0.204454 0.193027 25 -0.015591 0.028364 0.114092 26 -0.010731 -0.058579 0.080718 27 0.071642 0.101435 0.152024 28 0.071267 -0.127342 0.115127 29 -0.049270 0.072906 0.087291 30 -0.052978 -0.112285 0.032693 31 -0.038995 -0.040719 0.082947 32 -0.055168 -0.035264 -0.033941 33 0.012160 -0.058155 0.104597 34 0.198231 -0.022256 -2.579342 35 0.018136 -0.012404 0.078726 36 0.110383 -0.040902 0.150541 37 -0.030927 0.008869 -0.063831 38 -0.081787 0.027284 -0.058364 39 0.039877 -0.240998 -0.301680 40 0.015980 0.012725 -0.102514 41 0.009543 0.041501 -0.094052 42 0.065530 -0.004013 -0.086053 43 0.022859 0.029152 -0.040396 44 -0.036301 0.151459 -0.100257 45 0.006413 0.011288 -0.055005 46 0.206564 0.158337 -0.154459 47 -0.020033 -0.016991 -0.044787 48 -0.209303 0.202513 -0.342028 49 0.008238 0.016397 -0.032021 50 -0.000250 -0.011802 -0.031295 51 0.005208 0.069733 0.044789 52 0.017753 -0.021573 -0.002793 53 -0.009858 0.034158 -0.006595 54 -0.014859 -0.022853 -0.010550 55 -0.001167 0.004188 -0.037306 56 -0.017469 -0.001478 0.010563 57 -0.003252 0.006295 -0.077761 58 0.048005 -0.028812 0.002958 59 -0.001846 0.014596 -0.037795 60 -0.033073 -0.010451 -0.044760 61 -0.008599 -0.003779 0.074817 62 -0.016101 -0.035344 0.063993 63 0.006069 -0.002504 0.068486 64 0.034559 -0.037287 0.031491 65 0.011363 -0.004949 0.075449 66 -0.011561 -0.028845 -0.009886 67 0.011180 -0.020158 -0.032029 68 -0.001073 0.043760 -0.053787 69 -0.017589 -0.019434 -0.021143 70 -0.002191 0.021471 -0.028741 71 0.009126 -0.006051 -0.021357 72 0.006520 0.016986 -0.029610 73 0.000938 0.007384 -0.050273 74 0.001135 0.015087 -0.043260 75 0.001946 0.007699 -0.046269 76 -0.001431 0.016025 -0.032494 77 0.001522 0.007081 -0.051900 78 0.005301 0.012535 -0.039986 79 -0.001470 0.001428 -0.008115 80 0.000844 -0.010298 0.000520 81 0.003481 -0.000410 -0.013684 82 0.000374 -0.006276 -0.004906 83 0.000878 -0.001927 -0.010035 84 0.000516 -0.006687 0.000078 85 0.001114 0.035427 0.097309 86 -0.001220 0.034251 0.091965 87 -0.002527 0.040446 0.103395 88 -0.003261 0.033258 0.090721 89 -0.000674 0.033824 0.103275 90 0.001729 0.033532 0.099320 91 0.000166 -0.017898 -0.091505 92 -0.001869 -0.015298 -0.099458 93 0.000329 -0.017540 -0.093775 94 0.000609 -0.018697 -0.099694 95 -0.001246 -0.020451 -0.098101 96 0.000640 -0.011509 -0.096886 97 0.000435 0.021601 0.153080 98 0.000994 0.021771 0.155717 99 -0.000413 0.022165 0.153841 100 0.000704 0.022262 0.154998 101 0.000488 0.020894 0.153865 102 0.000051 0.021509 0.155176 103 0.002119 -0.016940 0.013714 104 0.002157 -0.018310 0.014559 105 -0.001192 -0.016562 0.012422 106 -0.001082 -0.017949 0.012787 107 -0.000468 -0.015299 0.013273 108 0.000141 -0.017281 0.016320 109 -0.000168 -0.169696 -0.168702 110 0.000478 -0.169846 -0.170020 111 0.000020 -0.168854 -0.168759 112 -0.000441 -0.169450 -0.169587 113 -0.000916 -0.168271 -0.169908 114 -0.001035 -0.169950 -0.169538 115 -0.000456 0.070163 -0.202246 116 -0.001338 0.070097 -0.202419 117 -0.000310 0.069967 -0.201090 118 -0.000584 0.068275 -0.203284 119 0.000415 0.067459 -0.202913 120 0.000038 0.069803 -0.202332 121 -0.000095 0.066609 -0.342031 122 -0.000308 0.066759 -0.339422 123 0.000015 0.067512 -0.336544 124 0.000276 0.067695 -0.336173 125 -0.000021 0.065942 -0.349888 126 0.000265 0.065378 -0.350730 127 -0.000009 -0.030153 -0.205328 128 -0.000004 -0.030563 -0.207707 129 0.000041 -0.030999 -0.210280 130 -0.000031 -0.031016 -0.209909 131 -0.000007 -0.029045 -0.197035 132 -0.000017 -0.028974 -0.196115 133 0.056758 0.035918 -1.039971 ---------------------------------------- Tot 0.091874 -0.382503 -1.518744 ---------------------------------------- Max 2.579342 Res 0.236710 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 2.579342 constrained Stress-tensor-Voigt (kbar): -24.67 -23.42 -16.33 0.07 -0.11 0.17 (Free)E + p*V (eV/cell) -117905.3677 Target enthalpy (eV/cell) -117976.4229 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 6.769 1.846 -0.029 1.645 1.913 1.664 -0.076 -0.144 -0.081 0.007 0.006 0.004 0.006 0.007 2 6.771 1.844 -0.029 1.656 1.914 1.652 -0.081 -0.141 -0.075 0.007 0.006 0.004 0.007 0.007 3 6.748 1.845 -0.026 1.640 1.915 1.634 -0.076 -0.139 -0.075 0.007 0.006 0.004 0.006 0.007 4 6.737 1.859 -0.031 1.659 1.824 1.679 -0.079 -0.124 -0.079 0.007 0.006 0.004 0.005 0.006 5 6.743 1.846 -0.026 1.632 1.914 1.636 -0.076 -0.138 -0.075 0.007 0.006 0.004 0.006 0.007 6 6.770 1.844 -0.029 1.636 1.908 1.677 -0.078 -0.141 -0.077 0.007 0.006 0.004 0.006 0.007 7 6.756 1.843 -0.027 1.628 1.924 1.651 -0.076 -0.141 -0.076 0.007 0.006 0.004 0.006 0.007 8 6.758 1.844 -0.027 1.632 1.915 1.656 -0.077 -0.139 -0.076 0.007 0.006 0.004 0.006 0.007 9 6.739 1.858 -0.031 1.657 1.830 1.679 -0.076 -0.125 -0.082 0.006 0.006 0.004 0.006 0.007 10 6.771 1.846 -0.029 1.664 1.911 1.649 -0.083 -0.144 -0.074 0.007 0.006 0.004 0.007 0.007 11 6.751 1.845 -0.027 1.650 1.916 1.629 -0.076 -0.139 -0.076 0.007 0.006 0.004 0.006 0.007 12 6.749 1.847 -0.030 1.729 1.721 1.729 -0.092 -0.090 -0.093 0.006 0.004 0.007 0.005 0.006 25 6.816 1.859 -0.044 1.758 1.771 1.754 -0.103 -0.113 -0.101 0.007 0.008 0.006 0.008 0.007 26 6.812 1.859 -0.043 1.756 1.766 1.754 -0.103 -0.112 -0.101 0.007 0.008 0.006 0.008 0.007 27 6.818 1.858 -0.044 1.759 1.772 1.753 -0.104 -0.113 -0.101 0.007 0.008 0.006 0.008 0.007 28 6.818 1.858 -0.043 1.756 1.775 1.755 -0.103 -0.113 -0.102 0.007 0.008 0.006 0.008 0.007 29 6.818 1.859 -0.044 1.760 1.773 1.752 -0.104 -0.113 -0.101 0.007 0.008 0.006 0.008 0.007 30 6.826 1.859 -0.045 1.764 1.772 1.762 -0.105 -0.112 -0.105 0.007 0.008 0.006 0.008 0.007 31 6.813 1.859 -0.043 1.758 1.769 1.751 -0.102 -0.112 -0.101 0.007 0.008 0.006 0.008 0.007 32 6.825 1.858 -0.044 1.767 1.768 1.760 -0.106 -0.111 -0.103 0.007 0.008 0.006 0.008 0.007 33 6.814 1.858 -0.043 1.758 1.770 1.750 -0.102 -0.113 -0.101 0.007 0.008 0.006 0.008 0.007 34 6.866 1.861 -0.052 1.796 1.761 1.792 -0.117 -0.100 -0.115 0.008 0.010 0.007 0.009 0.007 35 6.811 1.859 -0.043 1.757 1.765 1.753 -0.102 -0.112 -0.101 0.007 0.008 0.006 0.008 0.007 36 6.818 1.858 -0.043 1.758 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 1.755 1.765 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 51 6.824 1.854 -0.042 1.767 1.759 1.767 -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 6.823 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 6.823 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 6.825 1.855 -0.043 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 6.825 1.855 -0.042 1.766 1.762 1.766 -0.105 -0.108 -0.105 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 6.828 1.855 -0.043 1.768 1.762 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 6.829 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 6.830 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 1.747 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 11.122 0.303 0.260 1.952 1.975 1.961 1.976 1.947 0.011 0.009 0.011 0.009 0.011 0.232 0.234 0.232 14 11.115 0.298 0.259 1.955 1.976 1.959 1.976 1.946 0.011 0.009 0.011 0.009 0.011 0.229 0.234 0.232 15 11.131 0.311 0.255 1.953 1.975 1.962 1.977 1.950 0.011 0.009 0.011 0.009 0.011 0.235 0.234 0.230 16 11.125 0.302 0.259 1.955 1.977 1.961 1.975 1.949 0.011 0.008 0.010 0.009 0.011 0.229 0.235 0.234 17 11.125 0.302 0.260 1.951 1.974 1.961 1.977 1.953 0.011 0.009 0.011 0.008 0.011 0.234 0.235 0.230 18 11.134 0.295 0.269 1.959 1.978 1.963 1.971 1.959 0.009 0.007 0.009 0.009 0.009 0.220 0.237 0.239 19 11.120 0.301 0.261 1.950 1.975 1.961 1.974 1.951 0.011 0.009 0.011 0.009 0.011 0.231 0.235 0.232 20 11.136 0.296 0.269 1.962 1.974 1.963 1.975 1.958 0.009 0.008 0.009 0.008 0.009 0.231 0.239 0.226 21 11.123 0.304 0.259 1.949 1.975 1.961 1.974 1.952 0.011 0.009 0.011 0.009 0.011 0.230 0.235 0.232 22 11.125 0.187 0.359 1.969 1.970 1.950 1.972 1.968 0.008 0.008 0.006 0.007 0.008 0.242 0.242 0.230 23 11.113 0.297 0.263 1.949 1.974 1.959 1.974 1.946 0.011 0.010 0.011 0.010 0.012 0.230 0.235 0.231 24 11.142 0.317 0.252 1.960 1.976 1.964 1.977 1.950 0.010 0.008 0.010 0.008 0.010 0.232 0.234 0.234 37 11.158 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 0.234 38 11.152 0.312 0.251 1.971 1.979 1.970 1.979 1.970 0.007 0.005 0.007 0.005 0.007 0.232 0.225 0.232 39 11.154 0.305 0.256 1.972 1.980 1.972 1.979 1.972 0.006 0.005 0.007 0.005 0.007 0.225 0.228 0.236 40 11.157 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 11.157 0.317 0.249 1.972 1.979 1.971 1.979 1.971 0.006 0.005 0.007 0.005 0.007 0.230 0.226 0.234 42 11.155 0.315 0.250 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 11.153 0.314 0.249 1.972 1.978 1.970 1.978 1.972 0.006 0.006 0.008 0.006 0.007 0.232 0.224 0.233 44 11.155 0.316 0.248 1.974 1.979 1.971 1.978 1.971 0.006 0.005 0.007 0.006 0.006 0.231 0.225 0.232 45 11.154 0.315 0.249 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 46 11.140 0.294 0.258 1.974 1.979 1.971 1.978 1.972 0.006 0.005 0.007 0.006 0.006 0.231 0.224 0.230 47 11.153 0.314 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 48 11.154 0.304 0.256 1.974 1.979 1.972 1.979 1.972 0.006 0.005 0.007 0.005 0.006 0.232 0.228 0.230 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 1.973 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 0.245 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 0.232 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 11.170 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 11.169 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 0.213 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 0.200 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 2.411 1.529 0.009 0.134 0.305 0.153 0.020 0.049 0.027 0.021 0.043 0.048 0.047 0.027 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1222 MB siesta: ============================== Begin CG move = 4 ============================== outcoor: Atomic coordinates (fractional): 0.48350277 0.42139473 0.37200529 1 1 O 0.48409773 0.92025744 0.37185742 1 2 O 0.98428319 0.17047717 0.37229077 1 3 O 0.98704153 0.67031917 0.37294278 1 4 O 0.65115435 0.17049236 0.37238230 1 5 O 0.65027959 0.67036155 0.37250055 1 6 O 0.81773655 0.42058857 0.37187266 1 7 O 0.81760945 0.92073565 0.37183534 1 8 O 0.15233767 0.42258377 0.37246282 1 9 O 0.15131721 0.91980631 0.37206437 1 10 O 0.31774324 0.17050986 0.37239449 1 11 O 0.31468890 0.66879090 0.37539312 1 12 O 0.65114268 0.33722073 0.36386766 2 13 Zn 0.65141641 0.83749619 0.36381127 2 14 Zn 0.98321269 0.33671790 0.36385332 2 15 Zn 0.98362249 0.83858327 0.36371698 2 16 Zn 0.31862275 0.33586498 0.36369831 2 17 Zn 0.31830832 0.84471082 0.36314587 2 18 Zn 0.48435303 0.08770154 0.36368774 2 19 Zn 0.49239271 0.58480099 0.36295962 2 20 Zn 0.15116161 0.08771277 0.36370604 2 21 Zn 0.13939554 0.58223707 0.35982902 2 22 Zn 0.81761855 0.08781600 0.36372748 2 23 Zn 0.81642725 0.58764352 0.36365592 2 24 Zn 0.65104424 0.32898117 0.32101167 1 25 O 0.65101984 0.82894382 0.32106379 1 26 O 0.98456553 0.32925767 0.32108876 1 27 O 0.98435878 0.82908171 0.32108270 1 28 O 0.31759928 0.32910386 0.32104112 1 29 O 0.31778002 0.82822049 0.32124251 1 30 O 0.48442588 0.08118126 0.32066053 1 31 O 0.48362645 0.58168230 0.32085402 1 32 O 0.15122029 0.08110370 0.32071671 1 33 O 0.15179465 0.58154296 0.32107660 1 34 O 0.81753525 0.08099210 0.32072148 1 35 O 0.81770938 0.58126621 0.32069655 1 36 O 0.81771929 0.41267067 0.30916107 2 37 Zn 0.81784241 0.91279188 0.30915953 2 38 Zn 0.15102065 0.41268020 0.30913831 2 39 Zn 0.15100413 0.91287080 0.30916414 2 40 Zn 0.48445312 0.41259812 0.30917318 2 41 Zn 0.48429202 0.91288467 0.30917589 2 42 Zn 0.65099885 0.16287095 0.30769159 2 43 Zn 0.65118917 0.66258640 0.30768582 2 44 Zn 0.31772297 0.16289198 0.30770430 2 45 Zn 0.31764100 0.66275961 0.30747393 2 46 Zn 0.98440292 0.16293727 0.30789298 2 47 Zn 0.98427430 0.66281926 0.30783916 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 0.23916396 0.62969084 0.41021649 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 -5.9710 D Electric field for dipole correction = 0.000000 -0.000000 0.001650 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117976.6179 -117976.3978 -117976.4981 0.2913 -4.9291 Dipole moment in unit cell = -0.0000 0.0000 -23.7356 D Electric field for dipole correction = 0.000000 -0.000000 0.006561 Ry/Bohr/e siesta: 2 -118008.6883 -117973.9376 -117974.0309 1.7995 -3.2677 Dipole moment in unit cell = -0.0000 0.0000 -6.5696 D Electric field for dipole correction = 0.000000 -0.000000 0.001816 Ry/Bohr/e siesta: 3 -117976.4848 -117976.3791 -117976.4627 0.2557 -4.9432 Dipole moment in unit cell = -0.0000 0.0000 -6.8718 D Electric field for dipole correction = 0.000000 -0.000000 0.001899 Ry/Bohr/e siesta: 4 -117976.4460 -117976.3650 -117976.4613 0.1904 -4.9516 Dipole moment in unit cell = -0.0000 0.0000 -6.7092 D Electric field for dipole correction = 0.000000 -0.000000 0.001854 Ry/Bohr/e siesta: 5 -117976.4372 -117976.3695 -117976.4697 0.1969 -4.9698 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 -117976.4136 -117976.3598 -117976.4588 0.0452 -5.0068 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: 7 -117976.4153 -117976.3673 -117976.4650 0.1376 -5.0032 Dipole moment in unit cell = -0.0000 0.0000 -6.7623 D Electric field for dipole correction = 0.000000 -0.000000 0.001869 Ry/Bohr/e siesta: 8 -117976.4059 -117976.3583 -117976.4581 0.0374 -5.0232 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: 9 -117976.4035 -117976.3593 -117976.4579 0.0354 -5.0241 Dipole moment in unit cell = -0.0000 0.0000 -6.8108 D Electric field for dipole correction = 0.000000 -0.000000 0.001883 Ry/Bohr/e siesta: 10 -117976.4001 -117976.3610 -117976.4607 0.0431 -5.0156 Dipole moment in unit cell = -0.0000 0.0000 -6.8532 D Electric field for dipole correction = 0.000000 -0.000000 0.001894 Ry/Bohr/e siesta: 11 -117976.4015 -117976.3546 -117976.4573 0.0613 -5.0227 Dipole moment in unit cell = -0.0000 0.0000 -6.8213 D Electric field for dipole correction = 0.000000 -0.000000 0.001885 Ry/Bohr/e siesta: 12 -117976.3992 -117976.3585 -117976.4597 0.0324 -5.0126 Dipole moment in unit cell = -0.0000 0.0000 -6.7809 D Electric field for dipole correction = 0.000000 -0.000000 0.001874 Ry/Bohr/e siesta: 13 -117976.3990 -117976.3573 -117976.4602 0.0405 -5.0095 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: 14 -117976.3988 -117976.3560 -117976.4579 0.0165 -5.0128 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: 15 -117976.3986 -117976.3595 -117976.4612 0.0321 -5.0054 Dipole moment in unit cell = -0.0000 0.0000 -6.7922 D Electric field for dipole correction = 0.000000 -0.000000 0.001877 Ry/Bohr/e siesta: 16 -117976.3983 -117976.3594 -117976.4609 0.0196 -5.0074 Dipole moment in unit cell = -0.0000 0.0000 -6.7806 D Electric field for dipole correction = 0.000000 -0.000000 0.001874 Ry/Bohr/e siesta: 17 -117976.3977 -117976.3660 -117976.4674 0.0098 -5.0093 Dipole moment in unit cell = -0.0000 0.0000 -6.7752 D Electric field for dipole correction = 0.000000 -0.000000 0.001873 Ry/Bohr/e siesta: 18 -117976.3976 -117976.3677 -117976.4689 0.0109 -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: 19 -117976.3975 -117976.3742 -117976.4752 0.0041 -5.0120 Dipole moment in unit cell = -0.0000 0.0000 -6.7746 D Electric field for dipole correction = 0.000000 -0.000000 0.001872 Ry/Bohr/e siesta: 20 -117976.3974 -117976.3752 -117976.4761 0.0031 -5.0124 Dipole moment in unit cell = -0.0000 0.0000 -6.7731 D Electric field for dipole correction = 0.000000 -0.000000 0.001872 Ry/Bohr/e siesta: 21 -117976.3975 -117976.3796 -117976.4805 0.0023 -5.0132 Dipole moment in unit cell = -0.0000 0.0000 -6.7717 D Electric field for dipole correction = 0.000000 -0.000000 0.001872 Ry/Bohr/e siesta: 22 -117976.3975 -117976.3809 -117976.4818 0.0022 -5.0130 Dipole moment in unit cell = -0.0000 0.0000 -6.7731 D Electric field for dipole correction = 0.000000 -0.000000 0.001872 Ry/Bohr/e siesta: 23 -117976.3974 -117976.3828 -117976.4836 0.0021 -5.0126 Dipole moment in unit cell = -0.0000 0.0000 -6.7823 D Electric field for dipole correction = 0.000000 -0.000000 0.001875 Ry/Bohr/e siesta: 24 -117976.3973 -117976.3868 -117976.4877 0.0013 -5.0120 Dipole moment in unit cell = -0.0000 0.0000 -6.7828 D Electric field for dipole correction = 0.000000 -0.000000 0.001875 Ry/Bohr/e siesta: 25 -117976.3973 -117976.3872 -117976.4880 0.0012 -5.0117 Dipole moment in unit cell = -0.0000 0.0000 -6.7828 D Electric field for dipole correction = 0.000000 -0.000000 0.001875 Ry/Bohr/e siesta: 26 -117976.3973 -117976.3881 -117976.4889 0.0011 -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: 27 -117976.3973 -117976.3909 -117976.4917 0.0006 -5.0120 Dipole moment in unit cell = -0.0000 0.0000 -6.7790 D Electric field for dipole correction = 0.000000 -0.000000 0.001874 Ry/Bohr/e siesta: 28 -117976.3974 -117976.3912 -117976.4921 0.0005 -5.0120 Dipole moment in unit cell = -0.0000 0.0000 -6.7803 D Electric field for dipole correction = 0.000000 -0.000000 0.001874 Ry/Bohr/e siesta: 29 -117976.3973 -117976.3931 -117976.4939 0.0004 -5.0118 Dipole moment in unit cell = -0.0000 0.0000 -6.7797 D Electric field for dipole correction = 0.000000 -0.000000 0.001874 Ry/Bohr/e siesta: E_KS(eV) = -117976.3937 siesta: Atomic forces (eV/Ang): 1 0.045637 -0.357739 0.380060 2 0.443676 0.234040 0.342744 3 0.031513 -0.068608 0.189602 4 -0.306646 0.234238 0.698311 5 -0.035392 0.003319 0.168229 6 0.383982 0.345193 0.365940 7 -0.045575 0.071471 0.244225 8 -0.061971 0.086068 0.242746 9 0.013660 -0.346498 0.642834 10 -0.330015 0.232072 0.386346 11 0.000472 -0.149901 0.217974 12 -0.434418 -0.237553 1.243658 13 -0.098456 -0.012871 0.079878 14 -0.055854 -0.058360 0.050602 15 0.316319 0.095654 0.129559 16 0.131964 -0.316966 0.059723 17 -0.158991 0.203244 0.047051 18 -0.122065 -0.520746 0.094156 19 0.061192 0.008900 0.046513 20 -0.457202 0.359645 0.068217 21 -0.055325 -0.050599 0.065049 22 0.436058 0.097314 0.455950 23 0.002484 -0.012381 0.024934 24 0.273992 0.157740 0.153275 25 -0.012487 0.020840 0.065159 26 -0.009249 -0.043422 0.048864 27 0.057923 0.072375 0.097232 28 0.050334 -0.097735 0.067366 29 -0.039707 0.055795 0.049383 30 -0.037798 -0.116131 0.042049 31 -0.027703 -0.028513 0.041099 32 -0.068456 -0.006116 -0.009798 33 0.007890 -0.041299 0.057893 34 0.091161 -0.023917 -1.531143 35 0.015073 -0.010145 0.039181 36 0.085815 -0.023305 0.093310 37 -0.020551 0.006217 -0.041958 38 -0.058047 0.018079 -0.038816 39 0.029267 -0.173678 -0.216686 40 0.005684 0.008383 -0.071788 41 0.008478 0.026317 -0.066925 42 0.048488 -0.001489 -0.061244 43 0.013475 0.011146 -0.027469 44 -0.023749 0.099400 -0.068947 45 0.006577 0.000350 -0.035308 46 0.146558 0.108504 -0.155550 47 -0.013619 -0.015397 -0.032664 48 -0.151799 0.132700 -0.246316 49 0.005179 0.012903 -0.033397 50 -0.002460 -0.008551 -0.030096 51 0.003602 0.051728 0.021578 52 0.013522 -0.013588 -0.010436 53 -0.005166 0.025425 -0.013495 54 -0.008479 -0.016824 -0.014955 55 -0.000612 0.004147 -0.034075 56 -0.013121 0.002909 0.003046 57 -0.004964 0.003984 -0.074452 58 0.034158 -0.020663 -0.018845 59 -0.000588 0.012015 -0.037059 60 -0.023020 -0.004468 -0.050550 61 -0.007363 -0.004317 0.072131 62 -0.011251 -0.029864 0.066016 63 0.005199 -0.005039 0.065923 64 0.022978 -0.030410 0.039944 65 0.010944 -0.007150 0.073446 66 -0.004812 -0.024680 0.013750 67 0.006039 -0.013561 -0.031536 68 -0.001665 0.029776 -0.046852 69 -0.010241 -0.015012 -0.020700 70 0.000301 0.014025 -0.028104 71 0.007003 -0.003155 -0.023916 72 0.004636 0.014530 -0.032415 73 0.000653 0.007960 -0.048107 74 0.000252 0.013759 -0.043590 75 0.002300 0.008635 -0.044388 76 0.000471 0.014436 -0.034557 77 0.001527 0.008044 -0.050297 78 0.004312 0.011475 -0.043237 79 -0.000547 0.000180 -0.008031 80 0.000996 -0.007884 -0.001570 81 0.002214 -0.001364 -0.013219 82 -0.000191 -0.004802 -0.005473 83 0.001250 -0.002771 -0.008114 84 0.000905 -0.006003 0.000541 85 0.001369 0.035605 0.096131 86 -0.000405 0.034093 0.092824 87 -0.002687 0.040659 0.102116 88 -0.003575 0.033308 0.093356 89 -0.000766 0.033707 0.101808 90 0.001191 0.033358 0.099099 91 0.000248 -0.016608 -0.091286 92 -0.001381 -0.016414 -0.099896 93 0.000704 -0.016775 -0.094899 94 0.000908 -0.019621 -0.100541 95 -0.001720 -0.019192 -0.098722 96 -0.000148 -0.012553 -0.097388 97 0.000474 0.021621 0.153719 98 0.001061 0.021780 0.155875 99 -0.000482 0.022195 0.154588 100 0.000538 0.022358 0.155276 101 0.000534 0.021007 0.154722 102 0.000156 0.021645 0.155457 103 0.002077 -0.017125 0.014281 104 0.002105 -0.018153 0.015023 105 -0.001105 -0.016800 0.012888 106 -0.000953 -0.017801 0.013113 107 -0.000491 -0.015558 0.013699 108 0.000039 -0.017134 0.016559 109 -0.000260 -0.169807 -0.169045 110 0.000467 -0.169777 -0.170108 111 0.000073 -0.168956 -0.169097 112 -0.000402 -0.169357 -0.169645 113 -0.000888 -0.168345 -0.170270 114 -0.001051 -0.169854 -0.169737 115 -0.000399 0.070175 -0.202486 116 -0.001255 0.070120 -0.202497 117 -0.000352 0.069986 -0.201396 118 -0.000629 0.068246 -0.203386 119 0.000407 0.067450 -0.203120 120 0.000008 0.069836 -0.202316 121 -0.000066 0.066591 -0.341927 122 -0.000312 0.066724 -0.339386 123 0.000008 0.067508 -0.336416 124 0.000266 0.067659 -0.336134 125 -0.000041 0.065954 -0.349801 126 0.000250 0.065337 -0.350692 127 -0.000008 -0.030164 -0.205271 128 -0.000008 -0.030572 -0.207665 129 0.000040 -0.031008 -0.210221 130 -0.000028 -0.031019 -0.209868 131 -0.000009 -0.029053 -0.196975 132 -0.000017 -0.028987 -0.196065 133 0.273726 0.158774 -0.960293 ---------------------------------------- Tot 0.383767 -0.093476 -1.506607 ---------------------------------------- Max 1.531143 Res 0.172142 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.531143 constrained Stress-tensor-Voigt (kbar): -24.76 -23.67 -15.92 0.12 -0.19 -0.03 (Free)E + p*V (eV/cell) -117905.5248 Target enthalpy (eV/cell) -117976.4946 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 6.769 1.845 -0.029 1.646 1.914 1.663 -0.076 -0.144 -0.081 0.007 0.006 0.004 0.006 0.007 2 6.769 1.844 -0.029 1.653 1.915 1.651 -0.081 -0.140 -0.075 0.007 0.006 0.004 0.006 0.007 3 6.748 1.845 -0.026 1.641 1.915 1.634 -0.076 -0.139 -0.076 0.007 0.006 0.004 0.006 0.007 4 6.744 1.856 -0.031 1.660 1.843 1.672 -0.079 -0.127 -0.079 0.007 0.006 0.004 0.006 0.007 5 6.744 1.846 -0.026 1.632 1.914 1.636 -0.076 -0.138 -0.075 0.007 0.006 0.004 0.006 0.007 6 6.768 1.844 -0.029 1.635 1.909 1.675 -0.078 -0.140 -0.077 0.007 0.006 0.004 0.006 0.007 7 6.755 1.843 -0.027 1.628 1.923 1.651 -0.076 -0.140 -0.076 0.007 0.006 0.004 0.006 0.007 8 6.756 1.844 -0.027 1.632 1.915 1.654 -0.077 -0.139 -0.076 0.007 0.006 0.004 0.006 0.007 9 6.746 1.856 -0.031 1.653 1.847 1.677 -0.076 -0.127 -0.082 0.006 0.006 0.004 0.006 0.007 10 6.770 1.845 -0.029 1.662 1.913 1.650 -0.082 -0.144 -0.075 0.007 0.006 0.004 0.006 0.007 11 6.751 1.845 -0.027 1.649 1.914 1.630 -0.076 -0.139 -0.076 0.007 0.006 0.004 0.006 0.007 12 6.754 1.847 -0.033 1.732 1.730 1.728 -0.095 -0.089 -0.096 0.007 0.005 0.007 0.005 0.006 25 6.816 1.859 -0.044 1.758 1.769 1.754 -0.103 -0.113 -0.101 0.007 0.008 0.006 0.008 0.007 26 6.812 1.859 -0.043 1.757 1.765 1.754 -0.103 -0.112 -0.101 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 -0.113 -0.101 0.007 0.008 0.006 0.008 0.007 28 6.817 1.859 -0.043 1.757 1.773 1.755 -0.103 -0.113 -0.102 0.007 0.008 0.006 0.008 0.007 29 6.817 1.859 -0.043 1.760 1.771 1.753 -0.104 -0.113 -0.101 0.007 0.008 0.006 0.008 0.007 30 6.825 1.858 -0.044 1.763 1.773 1.760 -0.105 -0.112 -0.104 0.007 0.008 0.006 0.008 0.007 31 6.813 1.859 -0.043 1.758 1.767 1.752 -0.103 -0.112 -0.101 0.007 0.008 0.006 0.008 0.007 32 6.823 1.858 -0.044 1.764 1.769 1.759 -0.105 -0.111 -0.103 0.007 0.008 0.006 0.008 0.007 33 6.813 1.859 -0.043 1.758 1.768 1.751 -0.103 -0.112 -0.101 0.007 0.008 0.006 0.008 0.007 34 6.854 1.859 -0.050 1.786 1.769 1.782 -0.114 -0.106 -0.112 0.007 0.009 0.006 0.009 0.007 35 6.811 1.859 -0.043 1.757 1.764 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 1.757 1.773 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 -0.042 1.768 1.754 1.766 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 51 6.823 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 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 1.767 1.757 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 6.823 1.856 -0.042 1.765 1.760 1.766 -0.105 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 56 6.824 1.855 -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 1.760 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 1.766 1.762 1.766 -0.105 -0.108 -0.105 0.007 0.008 0.006 0.008 0.007 59 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 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 1.771 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 6.829 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 6.830 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 6.830 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 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 11.117 0.300 0.261 1.952 1.975 1.960 1.976 1.947 0.011 0.009 0.011 0.009 0.011 0.231 0.234 0.231 14 11.114 0.297 0.260 1.955 1.976 1.958 1.976 1.946 0.011 0.009 0.011 0.009 0.011 0.229 0.235 0.232 15 11.125 0.306 0.257 1.953 1.975 1.961 1.977 1.950 0.011 0.009 0.011 0.009 0.011 0.234 0.234 0.230 16 11.123 0.300 0.260 1.954 1.977 1.960 1.975 1.949 0.011 0.008 0.010 0.009 0.011 0.229 0.235 0.233 17 11.123 0.300 0.261 1.951 1.974 1.960 1.977 1.952 0.011 0.009 0.011 0.009 0.011 0.234 0.236 0.230 18 11.132 0.292 0.269 1.958 1.978 1.963 1.973 1.959 0.009 0.007 0.009 0.009 0.009 0.220 0.237 0.239 19 11.117 0.298 0.261 1.949 1.975 1.960 1.974 1.950 0.011 0.009 0.011 0.009 0.011 0.231 0.235 0.231 20 11.133 0.293 0.269 1.963 1.975 1.963 1.975 1.957 0.009 0.008 0.009 0.008 0.009 0.231 0.238 0.226 21 11.119 0.301 0.260 1.949 1.975 1.960 1.974 1.951 0.011 0.009 0.011 0.009 0.011 0.230 0.235 0.231 22 11.129 0.185 0.359 1.967 1.971 1.951 1.973 1.965 0.009 0.008 0.006 0.007 0.008 0.242 0.246 0.231 23 11.111 0.295 0.263 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 11.134 0.312 0.254 1.959 1.975 1.963 1.977 1.949 0.010 0.008 0.010 0.008 0.010 0.231 0.234 0.233 37 11.156 0.317 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 0.005 0.007 0.232 0.225 0.232 39 11.153 0.307 0.254 1.972 1.979 1.971 1.979 1.972 0.006 0.005 0.007 0.005 0.007 0.227 0.227 0.235 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 11.156 0.316 0.249 1.972 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 11.154 0.314 0.250 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 11.153 0.314 0.249 1.972 1.978 1.970 1.978 1.971 0.006 0.006 0.008 0.006 0.007 0.232 0.224 0.233 44 11.155 0.316 0.249 1.973 1.978 1.971 1.978 1.971 0.006 0.005 0.007 0.006 0.007 0.231 0.224 0.233 45 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 0.232 0.224 0.233 46 11.143 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 0.315 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 0.307 0.254 1.974 1.979 1.971 1.978 1.971 0.006 0.005 0.007 0.005 0.006 0.232 0.226 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 0.244 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 1.973 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 1.972 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 11.170 0.321 0.244 1.975 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 0.200 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 2.461 1.597 0.008 0.129 0.306 0.149 0.017 0.049 0.026 0.020 0.042 0.047 0.048 0.026 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 1. Mean atomic displacement = 0.0281 * Maximum dynamic memory allocated = 1227 MB siesta: ============================== Begin CG move = 5 ============================== outcoor: Atomic coordinates (fractional): 0.48349065 0.42011045 0.37253256 1 1 O 0.48607615 0.92104572 0.37230994 1 2 O 0.98440135 0.17020490 0.37257694 1 3 O 0.98632700 0.67122002 0.37387342 1 4 O 0.65103228 0.17051051 0.37264153 1 5 O 0.65186437 0.67171744 0.37297062 1 6 O 0.81755513 0.42081366 0.37222851 1 7 O 0.81731707 0.92106382 0.37217788 1 8 O 0.15274444 0.42166941 0.37334345 1 9 O 0.14986783 0.92047748 0.37259824 1 10 O 0.31774222 0.16991889 0.37270765 1 11 O 0.31186577 0.66739572 0.37746390 1 12 O 0.65072173 0.33719952 0.36398982 2 13 Zn 0.65126503 0.83736874 0.36389390 2 14 Zn 0.98437921 0.33697671 0.36401565 2 15 Zn 0.98404365 0.83768385 0.36377655 2 16 Zn 0.31813372 0.33635071 0.36374579 2 17 Zn 0.31790635 0.84462921 0.36309009 2 18 Zn 0.48462019 0.08769938 0.36376235 2 19 Zn 0.49238162 0.58543587 0.36286247 2 20 Zn 0.15091969 0.08749288 0.36380150 2 21 Zn 0.13832672 0.58116140 0.35926545 2 22 Zn 0.81762190 0.08777749 0.36379003 2 23 Zn 0.81737222 0.58823729 0.36382193 2 24 Zn 0.65098105 0.32906283 0.32103792 1 25 O 0.65096591 0.82877107 0.32109031 1 26 O 0.98488023 0.32955124 0.32114793 1 27 O 0.98458034 0.82865923 0.32111331 1 28 O 0.31737880 0.32935144 0.32105875 1 29 O 0.31761346 0.82754022 0.32130389 1 30 O 0.48430495 0.08107326 0.32066612 1 31 O 0.48309572 0.58179513 0.32086394 1 32 O 0.15124910 0.08095283 0.32073697 1 33 O 0.15237965 0.58157473 0.31970702 1 34 O 0.81761453 0.08094070 0.32072617 1 35 O 0.81815573 0.58122056 0.32075096 1 36 O 0.81763513 0.41264222 0.30913032 2 37 Zn 0.81761500 0.91285023 0.30913066 2 38 Zn 0.15113969 0.41193702 0.30894154 2 39 Zn 0.15101132 0.91290964 0.30910859 2 40 Zn 0.48450543 0.41262981 0.30911785 2 41 Zn 0.48448562 0.91288105 0.30912649 2 42 Zn 0.65105084 0.16287499 0.30767158 2 43 Zn 0.65112010 0.66286850 0.30762949 2 44 Zn 0.31774453 0.16285366 0.30767978 2 45 Zn 0.31828991 0.66312291 0.30727139 2 46 Zn 0.98434886 0.16285611 0.30786269 2 47 Zn 0.98354367 0.66330214 0.30761379 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 0.24181261 0.63101356 0.40944120 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 -8.2707 D Electric field for dipole correction = 0.000000 -0.000000 0.002286 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117977.4233 -117976.2483 -117976.3491 1.0433 -5.0819 Dipole moment in unit cell = 0.0000 -0.0000 27.0009 D Electric field for dipole correction = -0.000000 0.000000 -0.007463 Ry/Bohr/e siesta: 2 -118098.2644 -117967.5653 -117967.6202 2.0466 -1.1343 Dipole moment in unit cell = -0.0000 0.0000 -7.2779 D Electric field for dipole correction = 0.000000 -0.000000 0.002012 Ry/Bohr/e siesta: 3 -117976.8632 -117976.2381 -117976.3797 0.6608 -5.0564 Dipole moment in unit cell = -0.0000 0.0000 -6.1236 D Electric field for dipole correction = 0.000000 -0.000000 0.001693 Ry/Bohr/e siesta: 4 -117976.9155 -117976.1965 -117976.2729 0.2204 -5.0230 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: 5 -117976.7515 -117976.2210 -117976.3178 0.1386 -5.0419 Dipole moment in unit cell = -0.0000 0.0000 -6.8908 D Electric field for dipole correction = 0.000000 -0.000000 0.001905 Ry/Bohr/e siesta: 6 -117976.7244 -117976.2317 -117976.3378 0.0979 -5.0453 Dipole moment in unit cell = -0.0000 0.0000 -7.2257 D Electric field for dipole correction = 0.000000 -0.000000 0.001997 Ry/Bohr/e siesta: 7 -117976.7583 -117976.2567 -117976.3631 0.4558 -5.0274 Dipole moment in unit cell = -0.0000 0.0000 -7.0431 D Electric field for dipole correction = 0.000000 -0.000000 0.001947 Ry/Bohr/e siesta: 8 -117976.6867 -117976.2620 -117976.3447 0.0739 -4.9962 Dipole moment in unit cell = -0.0000 0.0000 -7.0235 D Electric field for dipole correction = 0.000000 -0.000000 0.001941 Ry/Bohr/e siesta: 9 -117976.6857 -117976.2615 -117976.3626 0.0779 -4.9971 Dipole moment in unit cell = -0.0000 0.0000 -6.9234 D Electric field for dipole correction = 0.000000 -0.000000 0.001914 Ry/Bohr/e siesta: 10 -117976.6794 -117976.2770 -117976.3786 0.0878 -4.9853 Dipole moment in unit cell = -0.0000 0.0000 -6.9590 D Electric field for dipole correction = 0.000000 -0.000000 0.001923 Ry/Bohr/e siesta: 11 -117976.6702 -117976.3141 -117976.4165 0.0530 -4.9781 Dipole moment in unit cell = -0.0000 0.0000 -6.9377 D Electric field for dipole correction = 0.000000 -0.000000 0.001918 Ry/Bohr/e siesta: 12 -117976.6673 -117976.3329 -117976.4322 0.0466 -4.9822 Dipole moment in unit cell = -0.0000 0.0000 -6.8758 D Electric field for dipole correction = 0.000000 -0.000000 0.001900 Ry/Bohr/e siesta: 13 -117976.6734 -117976.3620 -117976.4615 0.0934 -4.9699 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 -117976.6694 -117976.3786 -117976.4795 0.0908 -4.9784 Dipole moment in unit cell = -0.0000 0.0000 -6.7605 D Electric field for dipole correction = 0.000000 -0.000000 0.001869 Ry/Bohr/e siesta: 15 -117976.6643 -117976.4220 -117976.5230 0.0319 -5.0040 Dipole moment in unit cell = -0.0000 0.0000 -6.7204 D Electric field for dipole correction = 0.000000 -0.000000 0.001858 Ry/Bohr/e siesta: 16 -117976.6631 -117976.4381 -117976.5380 0.0318 -5.0112 Dipole moment in unit cell = -0.0000 0.0000 -6.7757 D Electric field for dipole correction = 0.000000 -0.000000 0.001873 Ry/Bohr/e siesta: 17 -117976.6607 -117976.4779 -117976.5784 0.0186 -5.0117 Dipole moment in unit cell = -0.0000 0.0000 -6.7629 D Electric field for dipole correction = 0.000000 -0.000000 0.001869 Ry/Bohr/e siesta: 18 -117976.6606 -117976.4940 -117976.5944 0.0115 -5.0164 Dipole moment in unit cell = -0.0000 0.0000 -6.7968 D Electric field for dipole correction = 0.000000 -0.000000 0.001879 Ry/Bohr/e siesta: 19 -117976.6577 -117976.5452 -117976.6456 0.0283 -5.0151 Dipole moment in unit cell = -0.0000 0.0000 -6.8007 D Electric field for dipole correction = 0.000000 -0.000000 0.001880 Ry/Bohr/e siesta: 20 -117976.6578 -117976.5513 -117976.6519 0.0218 -5.0160 Dipole moment in unit cell = -0.0000 0.0000 -6.8483 D Electric field for dipole correction = 0.000000 -0.000000 0.001893 Ry/Bohr/e siesta: 21 -117976.6569 -117976.5820 -117976.6825 0.0228 -5.0092 Dipole moment in unit cell = -0.0000 0.0000 -6.8443 D Electric field for dipole correction = 0.000000 -0.000000 0.001892 Ry/Bohr/e siesta: 22 -117976.6567 -117976.5845 -117976.6847 0.0221 -5.0102 Dipole moment in unit cell = -0.0000 0.0000 -6.8393 D Electric field for dipole correction = 0.000000 -0.000000 0.001890 Ry/Bohr/e siesta: 23 -117976.6562 -117976.5890 -117976.6893 0.0106 -5.0143 Dipole moment in unit cell = -0.0000 0.0000 -6.8423 D Electric field for dipole correction = 0.000000 -0.000000 0.001891 Ry/Bohr/e siesta: 24 -117976.6563 -117976.5882 -117976.6887 0.0100 -5.0139 Dipole moment in unit cell = -0.0000 0.0000 -6.8364 D Electric field for dipole correction = 0.000000 -0.000000 0.001890 Ry/Bohr/e siesta: 25 -117976.6564 -117976.6022 -117976.7026 0.0065 -5.0145 Dipole moment in unit cell = -0.0000 0.0000 -6.8307 D Electric field for dipole correction = 0.000000 -0.000000 0.001888 Ry/Bohr/e siesta: 26 -117976.6562 -117976.6063 -117976.7065 0.0096 -5.0139 Dipole moment in unit cell = -0.0000 0.0000 -6.8267 D Electric field for dipole correction = 0.000000 -0.000000 0.001887 Ry/Bohr/e siesta: 27 -117976.6563 -117976.6087 -117976.7089 0.0066 -5.0144 Dipole moment in unit cell = -0.0000 0.0000 -6.8125 D Electric field for dipole correction = 0.000000 -0.000000 0.001883 Ry/Bohr/e siesta: 28 -117976.6562 -117976.6104 -117976.7105 0.0054 -5.0160 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: 29 -117976.6563 -117976.6215 -117976.7217 0.0023 -5.0178 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: 30 -117976.6562 -117976.6260 -117976.7261 0.0035 -5.0182 Dipole moment in unit cell = -0.0000 0.0000 -6.8033 D Electric field for dipole correction = 0.000000 -0.000000 0.001880 Ry/Bohr/e siesta: 31 -117976.6562 -117976.6324 -117976.7326 0.0034 -5.0182 Dipole moment in unit cell = -0.0000 0.0000 -6.8074 D Electric field for dipole correction = 0.000000 -0.000000 0.001882 Ry/Bohr/e siesta: 32 -117976.6561 -117976.6372 -117976.7374 0.0033 -5.0179 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: 33 -117976.6562 -117976.6384 -117976.7386 0.0039 -5.0173 Dipole moment in unit cell = -0.0000 0.0000 -6.8103 D Electric field for dipole correction = 0.000000 -0.000000 0.001882 Ry/Bohr/e siesta: 34 -117976.6562 -117976.6391 -117976.7393 0.0045 -5.0168 Dipole moment in unit cell = -0.0000 0.0000 -6.8126 D Electric field for dipole correction = 0.000000 -0.000000 0.001883 Ry/Bohr/e siesta: 35 -117976.6561 -117976.6400 -117976.7401 0.0042 -5.0163 Dipole moment in unit cell = -0.0000 0.0000 -6.8129 D Electric field for dipole correction = 0.000000 -0.000000 0.001883 Ry/Bohr/e siesta: 36 -117976.6561 -117976.6407 -117976.7408 0.0026 -5.0165 Dipole moment in unit cell = -0.0000 0.0000 -6.8116 D Electric field for dipole correction = 0.000000 -0.000000 0.001883 Ry/Bohr/e siesta: 37 -117976.6561 -117976.6425 -117976.7426 0.0016 -5.0170 Dipole moment in unit cell = -0.0000 0.0000 -6.8128 D Electric field for dipole correction = 0.000000 -0.000000 0.001883 Ry/Bohr/e siesta: 38 -117976.6560 -117976.6452 -117976.7454 0.0016 -5.0167 Dipole moment in unit cell = -0.0000 0.0000 -6.8129 D Electric field for dipole correction = 0.000000 -0.000000 0.001883 Ry/Bohr/e siesta: 39 -117976.6560 -117976.6459 -117976.7461 0.0016 -5.0167 Dipole moment in unit cell = -0.0000 0.0000 -6.8076 D Electric field for dipole correction = 0.000000 -0.000000 0.001882 Ry/Bohr/e siesta: 40 -117976.6561 -117976.6518 -117976.7520 0.0006 -5.0171 Dipole moment in unit cell = -0.0000 0.0000 -6.8070 D Electric field for dipole correction = 0.000000 -0.000000 0.001881 Ry/Bohr/e siesta: 41 -117976.6560 -117976.6526 -117976.7528 0.0006 -5.0172 Dipole moment in unit cell = -0.0000 0.0000 -6.8094 D Electric field for dipole correction = 0.000000 -0.000000 0.001882 Ry/Bohr/e siesta: 42 -117976.6561 -117976.6543 -117976.7545 0.0005 -5.0170 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: E_KS(eV) = -117976.6547 siesta: Atomic forces (eV/Ang): 1 0.006590 0.120558 0.264305 2 -0.110135 -0.019568 0.218828 3 -0.019043 0.028324 0.131522 4 0.203904 -0.157121 0.535388 5 0.031198 0.006852 0.128054 6 0.000190 -0.036796 0.310399 7 0.043768 0.016058 0.123175 8 0.064996 -0.008514 0.118596 9 -0.023976 0.127686 0.579672 10 0.005039 0.021800 0.303319 11 -0.004974 -0.004103 0.134487 12 0.329740 0.235724 -0.502234 13 0.059690 -0.001471 0.064329 14 0.097040 0.069193 0.010147 15 -0.002492 0.021453 0.131483 16 -0.094505 0.014297 0.050721 17 -0.036888 -0.040773 0.050174 18 0.038021 -0.212477 0.259193 19 -0.001922 0.060038 0.027413 20 -0.182192 0.190419 0.252976 21 0.006895 0.035152 0.038828 22 0.139552 -0.029205 0.250214 23 -0.001142 0.018081 0.029605 24 0.103807 -0.018400 0.114617 25 -0.013019 0.015910 0.102312 26 -0.011041 -0.017857 0.072048 27 0.015448 0.027405 0.156670 28 0.012216 -0.010088 0.111486 29 0.016821 0.011464 0.098233 30 0.002843 -0.017729 0.163573 31 -0.009919 -0.024449 0.065889 32 0.018925 -0.005227 0.114034 33 0.007774 -0.031453 0.088029 34 -0.046977 -0.037895 -0.522302 35 0.001844 -0.003382 0.072582 36 0.001587 -0.004135 0.148264 37 0.014150 0.000224 -0.002379 38 0.016255 -0.021712 -0.001697 39 0.001202 -0.104248 -0.221641 40 -0.009524 -0.011701 -0.042953 41 -0.016161 -0.008633 -0.035411 42 -0.002977 -0.010960 -0.019788 43 -0.002908 0.015515 -0.008768 44 0.027641 -0.003355 -0.016178 45 -0.000252 0.034923 -0.010494 46 0.156082 0.087451 -0.180107 47 0.005135 0.024560 0.000841 48 -0.116326 0.067953 -0.228088 49 0.003442 0.013987 -0.032885 50 -0.002749 -0.012256 -0.029938 51 0.002959 0.019262 -0.086200 52 0.018765 -0.016038 -0.012805 53 -0.002110 0.031418 -0.018141 54 -0.013441 -0.022695 -0.013030 55 -0.000669 0.004964 -0.034126 56 -0.015022 -0.001242 0.005028 57 -0.004744 0.005819 -0.073240 58 0.009143 -0.001584 -0.128644 59 -0.000732 0.012855 -0.037935 60 0.005712 0.019090 -0.165750 61 -0.008062 -0.003478 0.064496 62 -0.005191 -0.030777 0.052021 63 0.005089 -0.001488 0.059059 64 0.014063 -0.029566 0.022903 65 0.011754 -0.004970 0.065257 66 -0.001868 -0.028998 0.038427 67 -0.001748 -0.011835 -0.040797 68 -0.002228 0.022014 -0.064430 69 -0.002570 -0.011393 -0.030306 70 -0.001335 0.012024 -0.041583 71 0.006909 -0.005162 -0.032542 72 0.007210 0.019197 -0.046174 73 0.000639 0.007567 -0.045173 74 -0.001144 0.013637 -0.040621 75 0.002541 0.007803 -0.041266 76 0.002471 0.013834 -0.033715 77 0.001286 0.007423 -0.047457 78 0.003734 0.012081 -0.042841 79 0.001394 -0.000347 -0.008148 80 0.001033 -0.005986 -0.001313 81 0.000188 -0.001858 -0.013021 82 -0.000131 -0.003604 -0.003584 83 0.001443 -0.002773 -0.005271 84 0.000884 -0.006339 0.004900 85 0.001712 0.036620 0.094936 86 0.000676 0.033518 0.092365 87 -0.002957 0.042066 0.101388 88 -0.003857 0.033136 0.094501 89 -0.000738 0.034102 0.100479 90 0.000376 0.032156 0.097016 91 0.000430 -0.016325 -0.090260 92 -0.000798 -0.016690 -0.100694 93 0.001307 -0.017423 -0.095955 94 0.001595 -0.019713 -0.101619 95 -0.002443 -0.018922 -0.099204 96 -0.001469 -0.012786 -0.098517 97 0.000483 0.021417 0.153608 98 0.001156 0.021731 0.155517 99 -0.000564 0.022019 0.154593 100 0.000313 0.022331 0.155206 101 0.000531 0.020928 0.154899 102 0.000296 0.021757 0.155487 103 0.002015 -0.017083 0.014248 104 0.002003 -0.018133 0.015228 105 -0.000950 -0.016772 0.012509 106 -0.000698 -0.017715 0.013083 107 -0.000574 -0.015565 0.013369 108 -0.000130 -0.017035 0.016238 109 -0.000374 -0.169848 -0.169125 110 0.000388 -0.169765 -0.169876 111 0.000135 -0.169053 -0.169113 112 -0.000311 -0.169308 -0.169364 113 -0.000835 -0.168270 -0.170366 114 -0.001064 -0.169704 -0.169734 115 -0.000339 0.070201 -0.202380 116 -0.001142 0.070164 -0.202504 117 -0.000454 0.070062 -0.201412 118 -0.000677 0.068230 -0.203504 119 0.000418 0.067445 -0.202928 120 -0.000059 0.069815 -0.202148 121 -0.000032 0.066540 -0.342000 122 -0.000297 0.066722 -0.339500 123 -0.000015 0.067469 -0.336459 124 0.000286 0.067681 -0.336240 125 -0.000052 0.065929 -0.349886 126 0.000233 0.065300 -0.350784 127 -0.000004 -0.030162 -0.205218 128 -0.000009 -0.030554 -0.207619 129 0.000037 -0.030992 -0.210154 130 -0.000016 -0.030982 -0.209815 131 -0.000006 -0.029047 -0.196922 132 -0.000018 -0.028981 -0.196015 133 -0.507416 -0.300438 0.466151 ---------------------------------------- Tot 0.244983 -0.113552 -1.367974 ---------------------------------------- Max 0.579672 Res 0.113580 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.579672 constrained Stress-tensor-Voigt (kbar): -24.10 -23.06 -16.00 -0.04 0.04 0.30 (Free)E + p*V (eV/cell) -117907.1007 Target enthalpy (eV/cell) -117976.7549 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 1.847 -0.029 1.645 1.910 1.663 -0.077 -0.143 -0.079 0.007 0.006 0.004 0.006 0.007 2 6.765 1.845 -0.029 1.651 1.915 1.650 -0.079 -0.141 -0.076 0.007 0.006 0.004 0.006 0.007 3 6.745 1.846 -0.026 1.640 1.914 1.632 -0.076 -0.139 -0.075 0.007 0.006 0.004 0.006 0.007 4 6.739 1.859 -0.032 1.660 1.831 1.673 -0.078 -0.124 -0.079 0.007 0.006 0.004 0.005 0.006 5 6.741 1.847 -0.026 1.629 1.916 1.634 -0.075 -0.138 -0.075 0.007 0.006 0.004 0.006 0.007 6 6.766 1.845 -0.029 1.631 1.907 1.676 -0.077 -0.141 -0.078 0.007 0.006 0.004 0.006 0.007 7 6.748 1.844 -0.026 1.624 1.916 1.652 -0.076 -0.139 -0.076 0.007 0.006 0.004 0.006 0.007 8 6.749 1.845 -0.026 1.626 1.910 1.655 -0.076 -0.138 -0.077 0.007 0.006 0.004 0.006 0.007 9 6.744 1.858 -0.032 1.654 1.838 1.680 -0.077 -0.126 -0.081 0.006 0.006 0.004 0.006 0.007 10 6.768 1.847 -0.029 1.662 1.910 1.648 -0.081 -0.144 -0.075 0.007 0.006 0.004 0.006 0.007 11 6.744 1.846 -0.026 1.650 1.909 1.625 -0.077 -0.138 -0.074 0.007 0.006 0.004 0.006 0.007 12 6.804 1.860 -0.043 1.745 1.771 1.746 -0.097 -0.108 -0.101 0.007 0.005 0.008 0.005 0.006 25 6.815 1.859 -0.043 1.757 1.769 1.754 -0.103 -0.112 -0.101 0.007 0.008 0.006 0.008 0.007 26 6.812 1.859 -0.043 1.756 1.766 1.754 -0.103 -0.112 -0.101 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 6.817 1.858 -0.043 1.756 1.774 1.755 -0.103 -0.113 -0.102 0.007 0.008 0.006 0.008 0.007 29 6.818 1.859 -0.043 1.761 1.772 1.752 -0.104 -0.113 -0.101 0.007 0.008 0.006 0.008 0.007 30 6.826 1.858 -0.045 1.765 1.770 1.764 -0.105 -0.111 -0.105 0.007 0.008 0.006 0.008 0.007 31 6.812 1.859 -0.043 1.757 1.767 1.751 -0.102 -0.112 -0.101 0.007 0.008 0.006 0.008 0.007 32 6.824 1.858 -0.044 1.766 1.767 1.761 -0.106 -0.111 -0.104 0.007 0.008 0.006 0.008 0.007 33 6.812 1.859 -0.043 1.757 1.768 1.751 -0.102 -0.112 -0.101 0.007 0.008 0.006 0.008 0.007 34 6.852 1.859 -0.049 1.784 1.771 1.779 -0.112 -0.107 -0.110 0.008 0.009 0.006 0.009 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 6.814 1.858 -0.043 1.756 1.771 1.753 -0.103 -0.112 -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 6.822 1.855 -0.042 1.768 1.755 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 1.769 1.761 1.766 -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 1.757 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 1.768 1.758 1.766 -0.105 -0.105 -0.105 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 1.766 1.760 1.766 -0.105 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 56 6.825 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 1.760 1.766 -0.105 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 58 6.827 1.855 -0.043 1.766 1.764 1.768 -0.105 -0.108 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.824 1.856 -0.043 1.766 1.762 1.766 -0.105 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 60 6.831 1.855 -0.043 1.768 1.766 1.769 -0.106 -0.108 -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 6.829 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 6.830 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 11.119 0.301 0.260 1.952 1.974 1.961 1.976 1.946 0.011 0.009 0.011 0.009 0.011 0.232 0.234 0.232 14 11.114 0.294 0.262 1.954 1.975 1.958 1.975 1.945 0.011 0.009 0.011 0.009 0.011 0.230 0.236 0.233 15 11.131 0.312 0.255 1.954 1.975 1.962 1.977 1.950 0.011 0.009 0.011 0.009 0.011 0.234 0.234 0.230 16 11.126 0.301 0.260 1.954 1.976 1.961 1.975 1.950 0.010 0.009 0.011 0.009 0.011 0.230 0.236 0.234 17 11.127 0.302 0.259 1.952 1.974 1.961 1.977 1.952 0.010 0.008 0.011 0.009 0.011 0.234 0.236 0.230 18 11.150 0.316 0.257 1.962 1.978 1.966 1.973 1.964 0.008 0.007 0.009 0.008 0.009 0.215 0.236 0.241 19 11.117 0.298 0.262 1.949 1.975 1.960 1.974 1.949 0.011 0.009 0.011 0.010 0.011 0.231 0.235 0.232 20 11.151 0.318 0.255 1.967 1.975 1.966 1.975 1.961 0.008 0.008 0.009 0.008 0.009 0.231 0.237 0.223 21 11.120 0.301 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 0.232 22 11.160 0.231 0.334 1.971 1.972 1.957 1.974 1.970 0.008 0.008 0.007 0.006 0.007 0.243 0.245 0.227 23 11.112 0.297 0.263 1.949 1.974 1.959 1.974 1.945 0.012 0.010 0.012 0.010 0.012 0.230 0.235 0.231 24 11.139 0.315 0.253 1.959 1.975 1.963 1.977 1.950 0.010 0.008 0.010 0.008 0.010 0.231 0.235 0.234 37 11.158 0.320 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 11.154 0.315 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 11.150 0.299 0.259 1.972 1.980 1.971 1.979 1.971 0.006 0.005 0.007 0.005 0.007 0.227 0.228 0.235 40 11.158 0.318 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 11.157 0.317 0.248 1.972 1.979 1.971 1.979 1.971 0.006 0.005 0.007 0.005 0.007 0.229 0.226 0.233 42 11.157 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 11.155 0.316 0.248 1.972 1.978 1.970 1.978 1.972 0.006 0.006 0.008 0.006 0.007 0.232 0.224 0.233 44 11.158 0.319 0.247 1.974 1.978 1.971 1.978 1.971 0.006 0.005 0.007 0.006 0.006 0.231 0.225 0.233 45 11.156 0.317 0.248 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 46 11.138 0.286 0.262 1.973 1.979 1.971 1.978 1.972 0.006 0.005 0.007 0.005 0.006 0.231 0.226 0.231 47 11.155 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 11.151 0.299 0.258 1.974 1.979 1.971 1.979 1.971 0.006 0.005 0.007 0.005 0.006 0.232 0.228 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 0.244 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 11.166 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 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 11.163 0.317 0.245 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.227 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 0.227 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 0.337 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 0.321 0.244 1.975 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 0.200 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 0.200 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 2.351 1.451 0.012 0.140 0.296 0.158 0.024 0.048 0.031 0.022 0.044 0.049 0.048 0.029 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1231 MB siesta: ============================== Begin CG move = 6 ============================== outcoor: Atomic coordinates (fractional): 0.48347854 0.41882618 0.37305983 1 1 O 0.48805457 0.92183401 0.37276245 1 2 O 0.98451951 0.16993263 0.37286311 1 3 O 0.98561247 0.67212088 0.37480407 1 4 O 0.65091021 0.17052866 0.37290075 1 5 O 0.65344914 0.67307333 0.37344070 1 6 O 0.81737371 0.42103875 0.37258436 1 7 O 0.81702469 0.92139200 0.37252042 1 8 O 0.15315121 0.42075506 0.37422409 1 9 O 0.14841844 0.92114865 0.37313210 1 10 O 0.31774121 0.16932792 0.37302080 1 11 O 0.30904265 0.66600054 0.37953467 1 12 O 0.65030078 0.33717831 0.36411197 2 13 Zn 0.65111364 0.83724130 0.36397652 2 14 Zn 0.98554572 0.33723552 0.36417798 2 15 Zn 0.98446480 0.83678443 0.36383613 2 16 Zn 0.31764469 0.33683645 0.36379326 2 17 Zn 0.31750438 0.84454759 0.36303430 2 18 Zn 0.48488735 0.08769721 0.36383696 2 19 Zn 0.49237052 0.58607076 0.36276531 2 20 Zn 0.15067778 0.08727300 0.36389695 2 21 Zn 0.13725791 0.58008572 0.35870188 2 22 Zn 0.81762525 0.08773898 0.36385257 2 23 Zn 0.81831719 0.58883107 0.36398794 2 24 Zn 0.65091786 0.32914450 0.32106417 1 25 O 0.65091197 0.82859831 0.32111682 1 26 O 0.98519493 0.32984480 0.32120710 1 27 O 0.98480191 0.82823676 0.32114392 1 28 O 0.31715831 0.32959903 0.32107639 1 29 O 0.31744689 0.82685995 0.32136527 1 30 O 0.48418402 0.08096526 0.32067171 1 31 O 0.48256500 0.58190795 0.32087387 1 32 O 0.15127792 0.08080196 0.32075723 1 33 O 0.15296466 0.58160650 0.31833745 1 34 O 0.81769382 0.08088930 0.32073086 1 35 O 0.81860208 0.58117491 0.32080537 1 36 O 0.81755097 0.41261377 0.30909958 2 37 Zn 0.81738760 0.91290859 0.30910180 2 38 Zn 0.15125872 0.41119384 0.30874477 2 39 Zn 0.15101852 0.91294849 0.30905305 2 40 Zn 0.48455774 0.41266150 0.30906252 2 41 Zn 0.48467921 0.91287743 0.30907708 2 42 Zn 0.65110282 0.16287902 0.30765157 2 43 Zn 0.65105102 0.66315060 0.30757315 2 44 Zn 0.31776608 0.16281534 0.30765526 2 45 Zn 0.31893882 0.66348620 0.30706884 2 46 Zn 0.98429481 0.16277495 0.30783240 2 47 Zn 0.98281303 0.66378501 0.30738842 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 0.24446126 0.63233628 0.40866590 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 -8.1037 D Electric field for dipole correction = 0.000000 -0.000000 0.002240 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117977.0142 -117975.8779 -117975.9780 0.9721 -5.1144 Dipole moment in unit cell = 0.0000 -0.0000 23.0905 D Electric field for dipole correction = -0.000000 0.000000 -0.006382 Ry/Bohr/e siesta: 2 -118065.5187 -117968.8686 -117968.9279 1.6894 -1.5457 Dipole moment in unit cell = -0.0000 0.0000 -6.7720 D Electric field for dipole correction = 0.000000 -0.000000 0.001872 Ry/Bohr/e siesta: 3 -117976.4072 -117975.8825 -117976.0319 0.2389 -5.0786 Dipole moment in unit cell = -0.0000 0.0000 -6.7824 D Electric field for dipole correction = 0.000000 -0.000000 0.001875 Ry/Bohr/e siesta: 4 -117976.3855 -117975.8858 -117975.9922 0.1424 -5.0676 Dipole moment in unit cell = -0.0000 0.0000 -7.0151 D Electric field for dipole correction = 0.000000 -0.000000 0.001939 Ry/Bohr/e siesta: 5 -117976.3752 -117975.8983 -117976.0060 0.2625 -5.0441 Dipole moment in unit cell = -0.0000 0.0000 -6.8518 D Electric field for dipole correction = 0.000000 -0.000000 0.001894 Ry/Bohr/e siesta: 6 -117976.3440 -117975.9046 -117975.9999 0.1624 -5.0217 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: 7 -117976.3295 -117975.9169 -117976.0226 0.1472 -5.0131 Dipole moment in unit cell = -0.0000 0.0000 -7.1035 D Electric field for dipole correction = 0.000000 -0.000000 0.001963 Ry/Bohr/e siesta: 8 -117976.3474 -117975.9571 -117976.0611 0.3276 -5.0150 Dipole moment in unit cell = -0.0000 0.0000 -6.9711 D Electric field for dipole correction = 0.000000 -0.000000 0.001927 Ry/Bohr/e siesta: 9 -117976.3134 -117975.9797 -117976.0607 0.1255 -4.9964 Dipole moment in unit cell = -0.0000 0.0000 -6.8667 D Electric field for dipole correction = 0.000000 -0.000000 0.001898 Ry/Bohr/e siesta: 10 -117976.3013 -117976.0081 -117976.0994 0.0639 -4.9963 Dipole moment in unit cell = -0.0000 0.0000 -6.8192 D Electric field for dipole correction = 0.000000 -0.000000 0.001885 Ry/Bohr/e siesta: 11 -117976.3081 -117976.0456 -117976.1417 0.0440 -4.9874 Dipole moment in unit cell = -0.0000 0.0000 -6.8043 D Electric field for dipole correction = 0.000000 -0.000000 0.001881 Ry/Bohr/e siesta: 12 -117976.3057 -117976.0621 -117976.1588 0.0424 -4.9902 Dipole moment in unit cell = -0.0000 0.0000 -6.7078 D Electric field for dipole correction = 0.000000 -0.000000 0.001854 Ry/Bohr/e siesta: 13 -117976.3040 -117976.1011 -117976.1984 0.0271 -5.0090 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: 14 -117976.3017 -117976.1226 -117976.2199 0.0216 -5.0196 Dipole moment in unit cell = -0.0000 0.0000 -6.7397 D Electric field for dipole correction = 0.000000 -0.000000 0.001863 Ry/Bohr/e siesta: 15 -117976.2976 -117976.1487 -117976.2469 0.0168 -5.0124 Dipole moment in unit cell = -0.0000 0.0000 -6.7302 D Electric field for dipole correction = 0.000000 -0.000000 0.001860 Ry/Bohr/e siesta: 16 -117976.2960 -117976.1634 -117976.2614 0.0140 -5.0160 Dipole moment in unit cell = -0.0000 0.0000 -6.7953 D Electric field for dipole correction = 0.000000 -0.000000 0.001878 Ry/Bohr/e siesta: 17 -117976.2936 -117976.2111 -117976.3098 0.0114 -5.0143 Dipole moment in unit cell = -0.0000 0.0000 -6.7991 D Electric field for dipole correction = 0.000000 -0.000000 0.001879 Ry/Bohr/e siesta: 18 -117976.2934 -117976.2134 -117976.3112 0.0108 -5.0137 Dipole moment in unit cell = -0.0000 0.0000 -6.8394 D Electric field for dipole correction = 0.000000 -0.000000 0.001890 Ry/Bohr/e siesta: 19 -117976.2928 -117976.2336 -117976.3313 0.0080 -5.0098 Dipole moment in unit cell = -0.0000 0.0000 -6.8237 D Electric field for dipole correction = 0.000000 -0.000000 0.001886 Ry/Bohr/e siesta: 20 -117976.2924 -117976.2372 -117976.3347 0.0078 -5.0116 Dipole moment in unit cell = -0.0000 0.0000 -6.7997 D Electric field for dipole correction = 0.000000 -0.000000 0.001879 Ry/Bohr/e siesta: 21 -117976.2920 -117976.2443 -117976.3422 0.0106 -5.0140 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: 22 -117976.2920 -117976.2517 -117976.3499 0.0062 -5.0104 Dipole moment in unit cell = -0.0000 0.0000 -6.8086 D Electric field for dipole correction = 0.000000 -0.000000 0.001882 Ry/Bohr/e siesta: 23 -117976.2915 -117976.2542 -117976.3518 0.0037 -5.0156 Dipole moment in unit cell = -0.0000 0.0000 -6.8080 D Electric field for dipole correction = 0.000000 -0.000000 0.001882 Ry/Bohr/e siesta: 24 -117976.2916 -117976.2558 -117976.3540 0.0034 -5.0159 Dipole moment in unit cell = -0.0000 0.0000 -6.7997 D Electric field for dipole correction = 0.000000 -0.000000 0.001879 Ry/Bohr/e siesta: 25 -117976.2915 -117976.2612 -117976.3594 0.0031 -5.0173 Dipole moment in unit cell = -0.0000 0.0000 -6.8047 D Electric field for dipole correction = 0.000000 -0.000000 0.001881 Ry/Bohr/e siesta: 26 -117976.2915 -117976.2632 -117976.3614 0.0045 -5.0166 Dipole moment in unit cell = -0.0000 0.0000 -6.8034 D Electric field for dipole correction = 0.000000 -0.000000 0.001880 Ry/Bohr/e siesta: 27 -117976.2916 -117976.2668 -117976.3650 0.0031 -5.0170 Dipole moment in unit cell = -0.0000 0.0000 -6.8001 D Electric field for dipole correction = 0.000000 -0.000000 0.001880 Ry/Bohr/e siesta: 28 -117976.2915 -117976.2700 -117976.3681 0.0027 -5.0177 Dipole moment in unit cell = -0.0000 0.0000 -6.8003 D Electric field for dipole correction = 0.000000 -0.000000 0.001880 Ry/Bohr/e siesta: 29 -117976.2915 -117976.2721 -117976.3702 0.0028 -5.0176 Dipole moment in unit cell = -0.0000 0.0000 -6.7961 D Electric field for dipole correction = 0.000000 -0.000000 0.001878 Ry/Bohr/e siesta: 30 -117976.2916 -117976.2722 -117976.3703 0.0025 -5.0178 Dipole moment in unit cell = -0.0000 0.0000 -6.7941 D Electric field for dipole correction = 0.000000 -0.000000 0.001878 Ry/Bohr/e siesta: 31 -117976.2917 -117976.2775 -117976.3757 0.0029 -5.0173 Dipole moment in unit cell = -0.0000 0.0000 -6.7939 D Electric field for dipole correction = 0.000000 -0.000000 0.001878 Ry/Bohr/e siesta: 32 -117976.2917 -117976.2794 -117976.3775 0.0026 -5.0174 Dipole moment in unit cell = -0.0000 0.0000 -6.7960 D Electric field for dipole correction = 0.000000 -0.000000 0.001878 Ry/Bohr/e siesta: 33 -117976.2916 -117976.2811 -117976.3792 0.0016 -5.0175 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: 34 -117976.2916 -117976.2826 -117976.3807 0.0014 -5.0169 Dipole moment in unit cell = -0.0000 0.0000 -6.7996 D Electric field for dipole correction = 0.000000 -0.000000 0.001879 Ry/Bohr/e siesta: 35 -117976.2915 -117976.2848 -117976.3828 0.0010 -5.0169 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 -117976.2916 -117976.2864 -117976.3844 0.0009 -5.0171 Dipole moment in unit cell = -0.0000 0.0000 -6.7979 D Electric field for dipole correction = 0.000000 -0.000000 0.001879 Ry/Bohr/e siesta: 37 -117976.2915 -117976.2867 -117976.3848 0.0009 -5.0171 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: 38 -117976.2915 -117976.2874 -117976.3855 0.0008 -5.0170 Dipole moment in unit cell = -0.0000 0.0000 -6.7974 D Electric field for dipole correction = 0.000000 -0.000000 0.001879 Ry/Bohr/e siesta: 39 -117976.2915 -117976.2889 -117976.3871 0.0003 -5.0171 Dipole moment in unit cell = -0.0000 0.0000 -6.7974 D Electric field for dipole correction = 0.000000 -0.000000 0.001879 Ry/Bohr/e siesta: E_KS(eV) = -117976.2891 siesta: Atomic forces (eV/Ang): 1 -0.042358 0.555207 0.218506 2 -0.603699 -0.255772 0.149837 3 -0.063322 0.123021 0.099835 4 0.652299 -0.502554 0.336064 5 0.095924 0.009496 0.107852 6 -0.350472 -0.402703 0.271736 7 0.128984 -0.022667 0.030209 8 0.180143 -0.097534 0.022350 9 -0.047516 0.592518 0.406857 10 0.318138 -0.205022 0.281573 11 -0.010117 0.123005 0.079003 12 2.254438 1.354136 -4.757099 13 0.223044 0.011508 0.052286 14 0.247803 0.199166 -0.035367 15 -0.316920 -0.068246 0.155112 16 -0.286917 0.301466 0.041017 17 0.083664 -0.269552 0.052021 18 0.165134 0.113741 0.412735 19 -0.064294 0.114947 0.009894 20 0.111154 0.008090 0.400493 21 0.062620 0.120171 0.014968 22 -0.126238 -0.083480 0.126107 23 -0.005014 0.047307 0.037631 24 -0.077065 -0.211726 0.092882 25 -0.014297 0.011106 0.138646 26 -0.014662 0.007777 0.093507 27 -0.027689 -0.014790 0.213862 28 -0.020102 0.075837 0.156500 29 0.074322 -0.028305 0.148121 30 0.037500 0.080798 0.274834 31 0.008274 -0.022084 0.090620 32 0.105747 -0.011547 0.230650 33 0.007866 -0.022003 0.116304 34 -0.223753 -0.082633 0.312446 35 -0.012015 0.003659 0.104704 36 -0.078285 0.012731 0.200902 37 0.043276 -0.002872 0.034984 38 0.084254 -0.057409 0.037620 39 -0.023634 -0.038032 -0.200364 40 -0.027464 -0.022351 -0.016765 41 -0.041159 -0.045422 -0.007585 42 -0.048054 -0.011541 0.019405 43 -0.021927 0.015880 0.016688 44 0.080990 -0.099549 0.022383 45 -0.009439 0.055684 0.016899 46 0.175638 0.077731 -0.179803 47 0.024978 0.065904 0.023358 48 -0.081192 0.013252 -0.159798 49 0.001243 0.014773 -0.033010 50 -0.002846 -0.015675 -0.029750 51 0.002208 -0.015513 -0.197063 52 0.024057 -0.019086 -0.014758 53 0.000689 0.037740 -0.021902 54 -0.018914 -0.029006 -0.010841 55 -0.000910 0.005512 -0.033371 56 -0.017626 -0.005196 0.006775 57 -0.004558 0.007477 -0.071656 58 -0.016775 0.018545 -0.244452 59 -0.000663 0.013561 -0.038793 60 0.036112 0.044127 -0.285884 61 -0.008642 -0.002795 0.056435 62 0.000798 -0.032447 0.038031 63 0.004653 0.002414 0.051905 64 0.006506 -0.029266 0.004079 65 0.012782 -0.002312 0.057005 66 -0.000019 -0.033793 0.062131 67 -0.009314 -0.010447 -0.051145 68 -0.002816 0.014639 -0.082663 69 0.004128 -0.007669 -0.040691 70 -0.003240 0.009406 -0.054930 71 0.007868 -0.006782 -0.041406 72 0.009930 0.023492 -0.059668 73 0.000557 0.007100 -0.042093 74 -0.002712 0.013648 -0.037776 75 0.002817 0.006796 -0.037751 76 0.004444 0.013347 -0.032466 77 0.001105 0.006671 -0.044302 78 0.003352 0.012734 -0.042471 79 0.003399 -0.000971 -0.008069 80 0.001132 -0.004120 -0.000535 81 -0.001848 -0.002514 -0.012834 82 -0.000043 -0.002258 -0.001652 83 0.001375 -0.002820 -0.002305 84 0.000698 -0.006700 0.009549 85 0.001985 0.037820 0.093480 86 0.001697 0.032832 0.091982 87 -0.003280 0.043545 0.100439 88 -0.004320 0.032785 0.095398 89 -0.000591 0.034660 0.098829 90 -0.000215 0.030913 0.094812 91 0.000506 -0.016028 -0.089435 92 -0.000417 -0.016997 -0.101807 93 0.001973 -0.018006 -0.097064 94 0.002349 -0.019769 -0.102917 95 -0.003154 -0.018766 -0.099993 96 -0.002623 -0.013005 -0.099998 97 0.000525 0.021222 0.153727 98 0.001255 0.021714 0.155290 99 -0.000570 0.021875 0.154749 100 0.000059 0.022367 0.155211 101 0.000530 0.020864 0.155230 102 0.000414 0.021916 0.155669 103 0.001921 -0.017080 0.014296 104 0.001807 -0.018169 0.015589 105 -0.000807 -0.016777 0.012285 106 -0.000523 -0.017644 0.013270 107 -0.000635 -0.015582 0.013158 108 -0.000206 -0.016949 0.016121 109 -0.000458 -0.169898 -0.169302 110 0.000293 -0.169757 -0.169710 111 0.000158 -0.169167 -0.169221 112 -0.000231 -0.169279 -0.169122 113 -0.000787 -0.168220 -0.170537 114 -0.001043 -0.169581 -0.169741 115 -0.000298 0.070246 -0.202329 116 -0.001040 0.070150 -0.202596 117 -0.000512 0.070136 -0.201489 118 -0.000702 0.068185 -0.203737 119 0.000413 0.067470 -0.202826 120 -0.000138 0.069737 -0.202102 121 -0.000019 0.066508 -0.341955 122 -0.000260 0.066770 -0.339484 123 -0.000040 0.067473 -0.336395 124 0.000304 0.067749 -0.336240 125 -0.000056 0.065917 -0.349855 126 0.000195 0.065321 -0.350796 127 -0.000002 -0.030178 -0.205223 128 -0.000006 -0.030545 -0.207639 129 0.000035 -0.030997 -0.210147 130 -0.000007 -0.030958 -0.209827 131 -0.000001 -0.029064 -0.196926 132 -0.000019 -0.028982 -0.196031 133 -2.429950 -1.449467 4.399692 ---------------------------------------- Tot 0.131021 -0.153730 -1.108921 ---------------------------------------- Max 4.757099 Res 0.399385 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 4.757099 constrained Stress-tensor-Voigt (kbar): -23.68 -22.59 -17.06 -0.31 0.50 1.05 (Free)E + p*V (eV/cell) -117906.5484 Target enthalpy (eV/cell) -117976.3872 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 1.849 -0.029 1.642 1.906 1.662 -0.078 -0.143 -0.078 0.007 0.006 0.004 0.006 0.007 2 6.762 1.846 -0.029 1.647 1.914 1.648 -0.078 -0.141 -0.076 0.007 0.006 0.004 0.006 0.007 3 6.742 1.847 -0.026 1.638 1.913 1.629 -0.076 -0.138 -0.074 0.007 0.006 0.004 0.006 0.007 4 6.732 1.863 -0.032 1.661 1.819 1.671 -0.077 -0.122 -0.079 0.006 0.006 0.004 0.005 0.006 5 6.739 1.848 -0.026 1.626 1.916 1.632 -0.075 -0.138 -0.074 0.007 0.006 0.004 0.006 0.007 6 6.763 1.847 -0.029 1.629 1.908 1.674 -0.075 -0.141 -0.079 0.007 0.006 0.004 0.006 0.006 7 6.741 1.845 -0.025 1.621 1.909 1.652 -0.075 -0.138 -0.076 0.007 0.006 0.004 0.006 0.007 8 6.742 1.847 -0.026 1.621 1.906 1.653 -0.075 -0.137 -0.077 0.007 0.006 0.004 0.006 0.007 9 6.740 1.862 -0.033 1.652 1.828 1.681 -0.077 -0.124 -0.080 0.006 0.006 0.004 0.006 0.007 10 6.765 1.848 -0.029 1.662 1.908 1.646 -0.080 -0.143 -0.076 0.007 0.006 0.004 0.006 0.007 11 6.738 1.847 -0.026 1.650 1.905 1.621 -0.077 -0.137 -0.073 0.007 0.006 0.004 0.006 0.007 12 6.884 1.884 -0.058 1.759 1.839 1.767 -0.099 -0.135 -0.105 0.007 0.005 0.009 0.005 0.006 25 6.814 1.859 -0.043 1.757 1.769 1.753 -0.103 -0.112 -0.100 0.007 0.008 0.006 0.008 0.007 26 6.813 1.859 -0.043 1.756 1.768 1.754 -0.102 -0.112 -0.101 0.007 0.008 0.006 0.008 0.007 27 6.814 1.858 -0.043 1.760 1.769 1.751 -0.104 -0.112 -0.100 0.007 0.008 0.006 0.008 0.007 28 6.817 1.858 -0.043 1.755 1.774 1.755 -0.102 -0.113 -0.103 0.007 0.008 0.006 0.008 0.007 29 6.818 1.858 -0.044 1.761 1.773 1.751 -0.104 -0.113 -0.100 0.007 0.008 0.006 0.008 0.007 30 6.827 1.858 -0.045 1.766 1.766 1.767 -0.105 -0.110 -0.106 0.007 0.008 0.006 0.008 0.007 31 6.811 1.859 -0.043 1.757 1.767 1.751 -0.102 -0.112 -0.101 0.007 0.008 0.006 0.008 0.007 32 6.825 1.858 -0.045 1.768 1.764 1.764 -0.106 -0.110 -0.104 0.007 0.008 0.006 0.008 0.007 33 6.811 1.859 -0.043 1.756 1.768 1.751 -0.102 -0.112 -0.101 0.007 0.008 0.006 0.008 0.007 34 6.847 1.861 -0.049 1.782 1.769 1.775 -0.111 -0.108 -0.109 0.008 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 6.812 1.858 -0.043 1.755 1.770 1.752 -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 1.757 1.766 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 50 6.822 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 6.828 1.854 -0.042 1.770 1.763 1.766 -0.106 -0.106 -0.106 0.007 0.008 0.006 0.008 0.006 52 6.824 1.854 -0.042 1.769 1.758 1.766 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 53 6.824 1.854 -0.042 1.768 1.759 1.766 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 54 6.824 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 6.824 1.856 -0.043 1.766 1.760 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 1.765 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 1.766 1.760 1.766 -0.105 -0.108 -0.105 0.007 0.008 0.006 0.008 0.007 58 6.830 1.855 -0.043 1.767 1.766 1.769 -0.106 -0.108 -0.106 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 -0.108 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.834 1.855 -0.043 1.768 1.769 1.770 -0.107 -0.108 -0.107 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 1.765 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 1.770 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 1.748 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 11.120 0.303 0.260 1.952 1.974 1.961 1.976 1.945 0.011 0.009 0.011 0.010 0.011 0.232 0.234 0.232 14 11.115 0.291 0.265 1.953 1.974 1.958 1.975 1.944 0.011 0.010 0.011 0.009 0.011 0.231 0.237 0.234 15 11.137 0.317 0.252 1.955 1.975 1.963 1.977 1.950 0.010 0.009 0.011 0.009 0.010 0.235 0.233 0.230 16 11.130 0.304 0.259 1.954 1.975 1.962 1.975 1.951 0.010 0.009 0.011 0.009 0.011 0.230 0.236 0.235 17 11.132 0.306 0.258 1.954 1.974 1.962 1.976 1.952 0.010 0.008 0.010 0.009 0.010 0.235 0.236 0.231 18 11.167 0.340 0.246 1.964 1.979 1.968 1.974 1.968 0.008 0.007 0.009 0.008 0.008 0.210 0.235 0.243 19 11.118 0.298 0.263 1.948 1.974 1.960 1.973 1.949 0.011 0.010 0.011 0.010 0.012 0.232 0.236 0.232 20 11.169 0.342 0.244 1.969 1.976 1.969 1.976 1.964 0.008 0.007 0.009 0.008 0.008 0.232 0.236 0.220 21 11.121 0.301 0.261 1.948 1.975 1.960 1.973 1.951 0.011 0.009 0.011 0.010 0.011 0.232 0.236 0.232 22 11.193 0.282 0.309 1.974 1.973 1.961 1.975 1.973 0.007 0.008 0.007 0.006 0.007 0.244 0.246 0.223 23 11.113 0.299 0.263 1.948 1.973 1.959 1.973 1.945 0.012 0.010 0.012 0.010 0.012 0.231 0.235 0.231 24 11.143 0.318 0.252 1.959 1.975 1.964 1.977 1.951 0.010 0.009 0.010 0.008 0.010 0.231 0.235 0.235 37 11.160 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 11.157 0.318 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 11.148 0.292 0.263 1.972 1.980 1.971 1.979 1.971 0.006 0.005 0.006 0.005 0.007 0.227 0.230 0.235 40 11.159 0.320 0.247 1.972 1.979 1.971 1.979 1.972 0.006 0.005 0.007 0.005 0.007 0.233 0.227 0.230 41 11.158 0.319 0.247 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 11.159 0.319 0.247 1.972 1.979 1.971 1.979 1.972 0.006 0.005 0.007 0.005 0.007 0.233 0.227 0.230 43 11.156 0.318 0.247 1.972 1.978 1.970 1.978 1.972 0.006 0.006 0.008 0.006 0.007 0.232 0.224 0.233 44 11.160 0.322 0.245 1.974 1.979 1.971 1.978 1.971 0.006 0.005 0.007 0.006 0.006 0.231 0.226 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 0.007 0.231 0.224 0.233 46 11.135 0.276 0.268 1.973 1.979 1.971 1.979 1.972 0.006 0.005 0.006 0.005 0.006 0.230 0.228 0.231 47 11.156 0.320 0.246 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 11.149 0.292 0.262 1.973 1.979 1.970 1.979 1.971 0.006 0.005 0.007 0.005 0.006 0.232 0.230 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 0.244 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 11.166 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 0.229 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 0.231 0.228 0.233 66 11.160 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 0.225 0.232 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 11.171 0.337 0.235 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 0.231 70 11.171 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 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 0.228 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 0.245 1.975 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 0.005 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 0.201 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 0.200 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 2.211 1.289 0.020 0.151 0.280 0.167 0.031 0.040 0.033 0.025 0.046 0.051 0.047 0.032 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1235 MB siesta: ============================== Begin CG move = 7 ============================== outcoor: Atomic coordinates (fractional): 0.48349040 0.42008318 0.37254376 1 1 O 0.48611816 0.92106246 0.37231954 1 2 O 0.98440386 0.17019912 0.37258302 1 3 O 0.98631183 0.67123915 0.37389319 1 4 O 0.65102969 0.17051089 0.37264703 1 5 O 0.65189802 0.67174623 0.37298060 1 6 O 0.81755127 0.42081844 0.37223607 1 7 O 0.81731086 0.92107079 0.37218515 1 8 O 0.15275308 0.42165000 0.37336215 1 9 O 0.14983705 0.92049173 0.37260957 1 10 O 0.31774220 0.16990634 0.37271430 1 11 O 0.31180582 0.66736609 0.37750787 1 12 O 0.65071279 0.33719907 0.36399241 2 13 Zn 0.65126181 0.83736604 0.36389565 2 14 Zn 0.98440398 0.33698221 0.36401910 2 15 Zn 0.98405259 0.83766475 0.36377782 2 16 Zn 0.31812333 0.33636103 0.36374679 2 17 Zn 0.31789782 0.84462747 0.36308890 2 18 Zn 0.48462587 0.08769933 0.36376394 2 19 Zn 0.49238138 0.58544935 0.36286040 2 20 Zn 0.15091456 0.08748821 0.36380352 2 21 Zn 0.13830403 0.58113855 0.35925349 2 22 Zn 0.81762197 0.08777667 0.36379135 2 23 Zn 0.81739229 0.58824990 0.36382546 2 24 Zn 0.65097971 0.32906457 0.32103848 1 25 O 0.65096476 0.82876740 0.32109087 1 26 O 0.98488691 0.32955747 0.32114919 1 27 O 0.98458505 0.82865026 0.32111396 1 28 O 0.31737411 0.32935670 0.32105913 1 29 O 0.31760992 0.82752577 0.32130519 1 30 O 0.48430238 0.08107097 0.32066624 1 31 O 0.48308445 0.58179752 0.32086416 1 32 O 0.15124971 0.08094963 0.32073740 1 33 O 0.15239208 0.58157541 0.31967794 1 34 O 0.81761622 0.08093961 0.32072627 1 35 O 0.81816521 0.58121959 0.32075212 1 36 O 0.81763334 0.41264162 0.30912967 2 37 Zn 0.81761017 0.91285147 0.30913005 2 38 Zn 0.15114221 0.41192124 0.30893736 2 39 Zn 0.15101148 0.91291047 0.30910741 2 40 Zn 0.48450654 0.41263048 0.30911668 2 41 Zn 0.48448973 0.91288097 0.30912544 2 42 Zn 0.65105194 0.16287507 0.30767116 2 43 Zn 0.65111863 0.66287449 0.30762829 2 44 Zn 0.31774499 0.16285285 0.30767926 2 45 Zn 0.31830369 0.66313062 0.30726709 2 46 Zn 0.98434771 0.16285439 0.30786205 2 47 Zn 0.98352815 0.66331239 0.30760900 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 0.24186885 0.63104165 0.40942473 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 -4.6560 D Electric field for dipole correction = 0.000000 -0.000000 0.001287 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117977.4500 -117976.8758 -117976.9739 0.4626 -4.8963 Dipole moment in unit cell = -0.0000 0.0000 -73.4128 D Electric field for dipole correction = 0.000000 -0.000000 0.020291 Ry/Bohr/e siesta: 2 -119217.1209 -117955.2156 -117955.3077 7.0744 -2.2261 Dipole moment in unit cell = -0.0000 0.0000 -5.3242 D Electric field for dipole correction = 0.000000 -0.000000 0.001472 Ry/Bohr/e siesta: 3 -117977.1590 -117976.8291 -117976.9820 0.4545 -4.8934 Dipole moment in unit cell = -0.0000 0.0000 -5.7885 D Electric field for dipole correction = 0.000000 -0.000000 0.001600 Ry/Bohr/e siesta: 4 -117977.0109 -117976.7863 -117976.8800 0.4422 -4.8965 Dipole moment in unit cell = -0.0000 0.0000 -6.3028 D Electric field for dipole correction = 0.000000 -0.000000 0.001742 Ry/Bohr/e siesta: 5 -117976.8670 -117976.7286 -117976.8236 0.4054 -4.9161 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: 6 -117976.7442 -117976.6643 -117976.7622 0.1792 -4.9738 Dipole moment in unit cell = -0.0000 0.0000 -6.4396 D Electric field for dipole correction = 0.000000 -0.000000 0.001780 Ry/Bohr/e siesta: 7 -117976.7500 -117976.6945 -117976.7904 0.2918 -4.9810 Dipole moment in unit cell = -0.0000 0.0000 -6.5335 D Electric field for dipole correction = 0.000000 -0.000000 0.001806 Ry/Bohr/e siesta: 8 -117976.7100 -117976.6595 -117976.7589 0.1384 -5.0280 Dipole moment in unit cell = -0.0000 0.0000 -6.6604 D Electric field for dipole correction = 0.000000 -0.000000 0.001841 Ry/Bohr/e siesta: 9 -117976.7331 -117976.6126 -117976.7071 0.2670 -5.0622 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: 10 -117976.7391 -117976.5978 -117976.6833 0.3103 -5.0634 Dipole moment in unit cell = -0.0000 0.0000 -6.5751 D Electric field for dipole correction = 0.000000 -0.000000 0.001817 Ry/Bohr/e siesta: 11 -117976.6701 -117976.5738 -117976.6564 0.1037 -5.0476 Dipole moment in unit cell = -0.0000 0.0000 -6.6962 D Electric field for dipole correction = 0.000000 -0.000000 0.001851 Ry/Bohr/e siesta: 12 -117976.6693 -117976.5332 -117976.6362 0.1655 -5.0339 Dipole moment in unit cell = -0.0000 0.0000 -6.7395 D Electric field for dipole correction = 0.000000 -0.000000 0.001863 Ry/Bohr/e siesta: 13 -117976.6640 -117976.5335 -117976.6368 0.1171 -5.0353 Dipole moment in unit cell = -0.0000 0.0000 -6.8959 D Electric field for dipole correction = 0.000000 -0.000000 0.001906 Ry/Bohr/e siesta: 14 -117976.6631 -117976.5051 -117976.6081 0.0798 -5.0249 Dipole moment in unit cell = -0.0000 0.0000 -6.9579 D Electric field for dipole correction = 0.000000 -0.000000 0.001923 Ry/Bohr/e siesta: 15 -117976.6690 -117976.4851 -117976.5878 0.0534 -5.0310 Dipole moment in unit cell = -0.0000 0.0000 -6.8929 D Electric field for dipole correction = 0.000000 -0.000000 0.001905 Ry/Bohr/e siesta: 16 -117976.6640 -117976.4999 -117976.5984 0.0991 -5.0167 Dipole moment in unit cell = -0.0000 0.0000 -6.9172 D Electric field for dipole correction = 0.000000 -0.000000 0.001912 Ry/Bohr/e siesta: 17 -117976.6634 -117976.4989 -117976.6016 0.0365 -5.0217 Dipole moment in unit cell = -0.0000 0.0000 -7.0016 D Electric field for dipole correction = 0.000000 -0.000000 0.001935 Ry/Bohr/e siesta: 18 -117976.6613 -117976.5435 -117976.6449 0.0219 -5.0060 Dipole moment in unit cell = -0.0000 0.0000 -6.9936 D Electric field for dipole correction = 0.000000 -0.000000 0.001933 Ry/Bohr/e siesta: 19 -117976.6598 -117976.5611 -117976.6600 0.0159 -4.9999 Dipole moment in unit cell = -0.0000 0.0000 -6.9823 D Electric field for dipole correction = 0.000000 -0.000000 0.001930 Ry/Bohr/e siesta: 20 -117976.6587 -117976.5755 -117976.6748 0.0151 -4.9991 Dipole moment in unit cell = -0.0000 0.0000 -6.8966 D Electric field for dipole correction = 0.000000 -0.000000 0.001906 Ry/Bohr/e siesta: 21 -117976.6574 -117976.6037 -117976.7029 0.0283 -5.0030 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: 22 -117976.6573 -117976.6192 -117976.7195 0.0135 -5.0113 Dipole moment in unit cell = -0.0000 0.0000 -6.8121 D Electric field for dipole correction = 0.000000 -0.000000 0.001883 Ry/Bohr/e siesta: 23 -117976.6573 -117976.6232 -117976.7235 0.0074 -5.0146 Dipole moment in unit cell = -0.0000 0.0000 -6.7933 D Electric field for dipole correction = 0.000000 -0.000000 0.001878 Ry/Bohr/e siesta: 24 -117976.6571 -117976.6209 -117976.7211 0.0062 -5.0181 Dipole moment in unit cell = -0.0000 0.0000 -6.8140 D Electric field for dipole correction = 0.000000 -0.000000 0.001883 Ry/Bohr/e siesta: 25 -117976.6569 -117976.6212 -117976.7215 0.0045 -5.0165 Dipole moment in unit cell = -0.0000 0.0000 -6.8061 D Electric field for dipole correction = 0.000000 -0.000000 0.001881 Ry/Bohr/e siesta: 26 -117976.6568 -117976.6208 -117976.7208 0.0048 -5.0174 Dipole moment in unit cell = -0.0000 0.0000 -6.7790 D Electric field for dipole correction = 0.000000 -0.000000 0.001874 Ry/Bohr/e siesta: 27 -117976.6567 -117976.6312 -117976.7314 0.0040 -5.0194 Dipole moment in unit cell = -0.0000 0.0000 -6.7893 D Electric field for dipole correction = 0.000000 -0.000000 0.001877 Ry/Bohr/e siesta: 28 -117976.6567 -117976.6310 -117976.7312 0.0019 -5.0188 Dipole moment in unit cell = -0.0000 0.0000 -6.7897 D Electric field for dipole correction = 0.000000 -0.000000 0.001877 Ry/Bohr/e siesta: 29 -117976.6566 -117976.6322 -117976.7323 0.0017 -5.0188 Dipole moment in unit cell = -0.0000 0.0000 -6.8070 D Electric field for dipole correction = 0.000000 -0.000000 0.001881 Ry/Bohr/e siesta: 30 -117976.6565 -117976.6370 -117976.7372 0.0014 -5.0163 Dipole moment in unit cell = -0.0000 0.0000 -6.8050 D Electric field for dipole correction = 0.000000 -0.000000 0.001881 Ry/Bohr/e siesta: 31 -117976.6564 -117976.6370 -117976.7371 0.0014 -5.0167 Dipole moment in unit cell = -0.0000 0.0000 -6.8045 D Electric field for dipole correction = 0.000000 -0.000000 0.001881 Ry/Bohr/e siesta: 32 -117976.6565 -117976.6371 -117976.7372 0.0012 -5.0169 Dipole moment in unit cell = -0.0000 0.0000 -6.8069 D Electric field for dipole correction = 0.000000 -0.000000 0.001881 Ry/Bohr/e siesta: 33 -117976.6564 -117976.6402 -117976.7404 0.0006 -5.0166 Dipole moment in unit cell = -0.0000 0.0000 -6.8058 D Electric field for dipole correction = 0.000000 -0.000000 0.001881 Ry/Bohr/e siesta: 34 -117976.6564 -117976.6411 -117976.7412 0.0006 -5.0167 Dipole moment in unit cell = -0.0000 0.0000 -6.8045 D Electric field for dipole correction = 0.000000 -0.000000 0.001881 Ry/Bohr/e siesta: 35 -117976.6564 -117976.6431 -117976.7433 0.0008 -5.0170 Dipole moment in unit cell = -0.0000 0.0000 -6.8046 D Electric field for dipole correction = 0.000000 -0.000000 0.001881 Ry/Bohr/e siesta: 36 -117976.6564 -117976.6446 -117976.7447 0.0008 -5.0170 Dipole moment in unit cell = -0.0000 0.0000 -6.8050 D Electric field for dipole correction = 0.000000 -0.000000 0.001881 Ry/Bohr/e siesta: 37 -117976.6564 -117976.6450 -117976.7452 0.0007 -5.0170 Dipole moment in unit cell = -0.0000 0.0000 -6.8068 D Electric field for dipole correction = 0.000000 -0.000000 0.001881 Ry/Bohr/e siesta: 38 -117976.6564 -117976.6479 -117976.7481 0.0003 -5.0171 Dipole moment in unit cell = -0.0000 0.0000 -6.8078 D Electric field for dipole correction = 0.000000 -0.000000 0.001882 Ry/Bohr/e siesta: E_KS(eV) = -117976.6489 siesta: Atomic forces (eV/Ang): 1 0.005040 0.129956 0.263716 2 -0.120419 -0.024509 0.217657 3 -0.019561 0.030438 0.131150 4 0.214680 -0.164552 0.533427 5 0.032459 0.007078 0.128074 6 -0.006719 -0.044410 0.310712 7 0.046004 0.015557 0.121098 8 0.067748 -0.010696 0.117412 9 -0.024269 0.138208 0.579740 10 0.011301 0.016835 0.303454 11 -0.005305 -0.001210 0.133941 12 0.352998 0.248414 -0.553804 13 0.063164 -0.001470 0.062672 14 0.099361 0.071520 0.007165 15 -0.009409 0.019809 0.129981 16 -0.098809 0.020034 0.049473 17 -0.033912 -0.045181 0.049318 18 0.040868 -0.205962 0.260949 19 -0.003128 0.061212 0.026457 20 -0.176251 0.186930 0.254417 21 0.008170 0.036845 0.037837 22 0.135054 -0.031663 0.245579 23 -0.001307 0.018644 0.029566 24 0.099556 -0.024061 0.112895 25 -0.012825 0.016217 0.103019 26 -0.011403 -0.017572 0.072171 27 0.014453 0.026893 0.157743 28 0.012176 -0.008475 0.111838 29 0.017962 0.011175 0.098788 30 0.003160 -0.016000 0.165711 31 -0.009735 -0.024764 0.066057 32 0.020213 -0.005308 0.116272 33 0.007887 -0.031525 0.088382 34 -0.049821 -0.038270 -0.504390 35 0.001710 -0.003184 0.072655 36 -0.000068 -0.004091 0.149257 37 0.014626 0.000072 -0.001779 38 0.017314 -0.022183 -0.000884 39 0.000850 -0.104295 -0.221754 40 -0.010443 -0.011744 -0.042527 41 -0.016442 -0.009666 -0.034979 42 -0.003215 -0.011007 -0.018286 43 -0.003396 0.015742 -0.008145 44 0.029419 -0.004799 -0.015115 45 -0.000302 0.035257 -0.010043 46 0.157218 0.086247 -0.180045 47 0.005409 0.025156 0.001276 48 -0.116082 0.067566 -0.227071 49 0.003391 0.014008 -0.032451 50 -0.002886 -0.012321 -0.029674 51 0.002861 0.019044 -0.086986 52 0.018893 -0.015955 -0.012397 53 -0.001913 0.031491 -0.017801 54 -0.013454 -0.022733 -0.012542 55 -0.000644 0.004884 -0.033876 56 -0.015050 -0.001104 0.005394 57 -0.004738 0.005673 -0.073021 58 0.008963 -0.001395 -0.129566 59 -0.000724 0.012606 -0.037671 60 0.005916 0.019442 -0.166652 61 -0.008071 -0.003420 0.064233 62 -0.005005 -0.030801 0.051497 63 0.005052 -0.001333 0.058749 64 0.013825 -0.029555 0.022325 65 0.011795 -0.004901 0.064945 66 -0.001811 -0.029140 0.037928 67 -0.002006 -0.011775 -0.041256 68 -0.002230 0.021728 -0.065058 69 -0.002329 -0.011313 -0.030762 70 -0.001375 0.011845 -0.042126 71 0.006915 -0.005143 -0.032851 72 0.007257 0.019249 -0.046644 73 0.000654 0.007527 -0.045012 74 -0.001336 0.013707 -0.040607 75 0.002541 0.007745 -0.041084 76 0.002727 0.013889 -0.033797 77 0.001259 0.007427 -0.047305 78 0.003669 0.012072 -0.043245 79 0.001472 -0.000518 -0.008271 80 0.001147 -0.005813 -0.001374 81 0.000090 -0.001997 -0.013087 82 -0.000289 -0.003443 -0.003597 83 0.001464 -0.002783 -0.005175 84 0.000911 -0.006351 0.005109 85 0.001723 0.036668 0.094723 86 0.000725 0.033504 0.092307 87 -0.002965 0.042120 0.101196 88 -0.003882 0.033125 0.094511 89 -0.000738 0.034133 0.100266 90 0.000353 0.032111 0.096786 91 0.000441 -0.016319 -0.090267 92 -0.000789 -0.016717 -0.100828 93 0.001337 -0.017443 -0.096097 94 0.001623 -0.019705 -0.101804 95 -0.002490 -0.018928 -0.099315 96 -0.001505 -0.012781 -0.098684 97 0.000484 0.021389 0.153688 98 0.001158 0.021670 0.155594 99 -0.000554 0.022001 0.154679 100 0.000316 0.022285 0.155317 101 0.000556 0.020872 0.154975 102 0.000332 0.021718 0.155603 103 0.002014 -0.017028 0.014285 104 0.001986 -0.018105 0.015269 105 -0.000911 -0.016715 0.012524 106 -0.000716 -0.017665 0.013116 107 -0.000573 -0.015484 0.013416 108 -0.000128 -0.016976 0.016255 109 -0.000378 -0.169777 -0.169124 110 0.000387 -0.169695 -0.169882 111 0.000139 -0.168990 -0.169111 112 -0.000307 -0.169244 -0.169391 113 -0.000837 -0.168201 -0.170366 114 -0.001064 -0.169634 -0.169747 115 -0.000340 0.070112 -0.202455 116 -0.001140 0.070070 -0.202583 117 -0.000455 0.069968 -0.201482 118 -0.000680 0.068134 -0.203592 119 0.000421 0.067351 -0.203003 120 -0.000061 0.069719 -0.202220 121 -0.000043 0.066517 -0.341917 122 -0.000288 0.066715 -0.339413 123 -0.000019 0.067461 -0.336374 124 0.000288 0.067669 -0.336161 125 -0.000059 0.065936 -0.349796 126 0.000210 0.065299 -0.350700 127 -0.000004 -0.030157 -0.205180 128 -0.000009 -0.030544 -0.207580 129 0.000037 -0.030987 -0.210116 130 -0.000015 -0.030971 -0.209776 131 -0.000006 -0.029043 -0.196883 132 -0.000018 -0.028971 -0.195975 133 -0.531208 -0.315523 0.516990 ---------------------------------------- Tot 0.245268 -0.119307 -1.360994 ---------------------------------------- Max 0.579740 Res 0.115223 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.579740 constrained Stress-tensor-Voigt (kbar): -24.08 -23.05 -16.01 -0.04 0.04 0.31 (Free)E + p*V (eV/cell) -117907.1100 Target enthalpy (eV/cell) -117976.7491 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 1.847 -0.029 1.645 1.909 1.663 -0.077 -0.143 -0.079 0.007 0.006 0.004 0.006 0.007 2 6.765 1.845 -0.029 1.651 1.914 1.650 -0.079 -0.141 -0.076 0.007 0.006 0.004 0.006 0.007 3 6.745 1.846 -0.026 1.640 1.914 1.632 -0.076 -0.139 -0.075 0.007 0.006 0.004 0.006 0.007 4 6.739 1.859 -0.032 1.660 1.830 1.673 -0.078 -0.124 -0.079 0.007 0.006 0.004 0.005 0.006 5 6.741 1.847 -0.026 1.629 1.916 1.634 -0.075 -0.138 -0.075 0.007 0.006 0.004 0.006 0.007 6 6.766 1.845 -0.029 1.631 1.907 1.676 -0.077 -0.141 -0.078 0.007 0.006 0.004 0.006 0.007 7 6.748 1.844 -0.026 1.624 1.916 1.652 -0.076 -0.139 -0.076 0.007 0.006 0.004 0.006 0.007 8 6.749 1.845 -0.026 1.626 1.910 1.655 -0.076 -0.138 -0.077 0.007 0.006 0.004 0.006 0.007 9 6.744 1.858 -0.032 1.654 1.838 1.680 -0.077 -0.125 -0.081 0.006 0.006 0.004 0.006 0.007 10 6.768 1.847 -0.029 1.662 1.910 1.648 -0.081 -0.144 -0.075 0.007 0.006 0.004 0.006 0.007 11 6.744 1.846 -0.026 1.650 1.909 1.625 -0.077 -0.138 -0.074 0.007 0.006 0.004 0.006 0.007 12 6.806 1.860 -0.043 1.746 1.773 1.747 -0.097 -0.109 -0.101 0.007 0.005 0.008 0.005 0.006 25 6.815 1.859 -0.043 1.757 1.769 1.753 -0.103 -0.112 -0.101 0.007 0.008 0.006 0.008 0.007 26 6.812 1.859 -0.043 1.756 1.766 1.754 -0.103 -0.112 -0.101 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 6.817 1.858 -0.043 1.756 1.774 1.755 -0.103 -0.113 -0.102 0.007 0.008 0.006 0.008 0.007 29 6.818 1.859 -0.043 1.761 1.772 1.752 -0.104 -0.113 -0.101 0.007 0.008 0.006 0.008 0.007 30 6.826 1.858 -0.045 1.765 1.770 1.764 -0.105 -0.111 -0.105 0.007 0.008 0.006 0.008 0.007 31 6.812 1.859 -0.043 1.757 1.767 1.751 -0.102 -0.112 -0.101 0.007 0.008 0.006 0.008 0.007 32 6.825 1.858 -0.044 1.766 1.767 1.762 -0.106 -0.111 -0.104 0.007 0.008 0.006 0.008 0.007 33 6.812 1.859 -0.043 1.757 1.768 1.751 -0.102 -0.112 -0.101 0.007 0.008 0.006 0.008 0.007 34 6.852 1.859 -0.049 1.784 1.771 1.779 -0.112 -0.107 -0.110 0.008 0.009 0.006 0.009 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 6.814 1.858 -0.043 1.756 1.771 1.753 -0.103 -0.112 -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 6.822 1.855 -0.042 1.768 1.755 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 1.769 1.761 1.766 -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 1.757 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 1.768 1.758 1.766 -0.105 -0.105 -0.105 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 1.766 1.760 1.766 -0.105 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 56 6.825 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 1.760 1.766 -0.105 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 58 6.827 1.855 -0.043 1.766 1.764 1.768 -0.105 -0.108 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.824 1.856 -0.043 1.766 1.762 1.766 -0.105 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 60 6.831 1.855 -0.043 1.768 1.766 1.769 -0.106 -0.108 -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 6.829 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 6.830 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 11.119 0.301 0.260 1.952 1.974 1.961 1.976 1.946 0.011 0.009 0.011 0.009 0.011 0.232 0.234 0.232 14 11.114 0.294 0.262 1.954 1.975 1.958 1.975 1.945 0.011 0.009 0.011 0.009 0.011 0.230 0.236 0.233 15 11.131 0.312 0.255 1.954 1.975 1.962 1.977 1.950 0.011 0.009 0.011 0.009 0.011 0.234 0.234 0.230 16 11.126 0.301 0.260 1.954 1.976 1.961 1.975 1.950 0.010 0.009 0.011 0.009 0.011 0.230 0.236 0.234 17 11.127 0.302 0.259 1.952 1.974 1.961 1.977 1.952 0.010 0.008 0.011 0.009 0.011 0.234 0.236 0.230 18 11.150 0.316 0.256 1.962 1.978 1.966 1.973 1.964 0.008 0.007 0.009 0.008 0.009 0.215 0.236 0.241 19 11.117 0.298 0.262 1.949 1.975 1.960 1.974 1.949 0.011 0.009 0.011 0.010 0.011 0.231 0.235 0.232 20 11.151 0.318 0.255 1.967 1.975 1.966 1.975 1.961 0.008 0.008 0.009 0.008 0.009 0.231 0.237 0.223 21 11.120 0.301 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 0.232 22 11.161 0.232 0.334 1.971 1.972 1.957 1.974 1.970 0.007 0.008 0.007 0.006 0.007 0.243 0.245 0.227 23 11.112 0.297 0.263 1.949 1.974 1.959 1.974 1.945 0.012 0.010 0.012 0.010 0.012 0.230 0.235 0.231 24 11.138 0.315 0.253 1.959 1.975 1.963 1.977 1.950 0.010 0.008 0.010 0.008 0.010 0.231 0.234 0.234 37 11.158 0.320 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 11.154 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 11.150 0.299 0.259 1.972 1.980 1.971 1.979 1.971 0.006 0.005 0.007 0.005 0.007 0.227 0.228 0.235 40 11.158 0.318 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 11.157 0.317 0.248 1.972 1.979 1.971 1.979 1.971 0.006 0.005 0.007 0.005 0.007 0.229 0.226 0.233 42 11.157 0.317 0.248 1.972 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 0.316 0.248 1.972 1.978 1.970 1.978 1.972 0.006 0.006 0.008 0.006 0.007 0.232 0.224 0.233 44 11.158 0.319 0.247 1.974 1.978 1.971 1.978 1.971 0.006 0.005 0.007 0.006 0.006 0.231 0.225 0.233 45 11.156 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 46 11.138 0.286 0.262 1.973 1.979 1.971 1.978 1.972 0.006 0.005 0.007 0.005 0.006 0.231 0.226 0.231 47 11.155 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 11.151 0.299 0.258 1.974 1.979 1.971 1.979 1.971 0.006 0.005 0.007 0.005 0.006 0.232 0.228 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 11.166 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 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 11.163 0.317 0.245 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.227 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 0.227 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 0.337 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 0.321 0.244 1.975 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 2.348 1.448 0.012 0.140 0.296 0.158 0.024 0.048 0.031 0.022 0.044 0.048 0.048 0.029 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 2. Mean atomic displacement = 0.0287 * Maximum dynamic memory allocated = 1241 MB siesta: ============================== Begin CG move = 8 ============================== outcoor: Atomic coordinates (fractional): 0.48352907 0.42049016 0.37324752 1 1 O 0.48595493 0.92123170 0.37290820 1 2 O 0.98428580 0.17030729 0.37294380 1 3 O 0.98786978 0.67039710 0.37525549 1 4 O 0.65125892 0.17057275 0.37299024 1 5 O 0.65255307 0.67202024 0.37374169 1 6 O 0.81787238 0.42103780 0.37261046 1 7 O 0.81777238 0.92113751 0.37254704 1 8 O 0.15272381 0.42228619 0.37478382 1 9 O 0.14928311 0.92092173 0.37338656 1 10 O 0.31769529 0.16963096 0.37309217 1 11 O 0.31362510 0.66862141 0.37746156 1 12 O 0.65107626 0.33717837 0.36415824 2 13 Zn 0.65206367 0.83785099 0.36394554 2 14 Zn 0.98484706 0.33724901 0.36432202 2 15 Zn 0.98337709 0.83741152 0.36389212 2 16 Zn 0.31760610 0.33623721 0.36385537 2 17 Zn 0.31807460 0.84302883 0.36352513 2 18 Zn 0.48471882 0.08816254 0.36384432 2 19 Zn 0.49083306 0.58715290 0.36326644 2 20 Zn 0.15087712 0.08766857 0.36391342 2 21 Zn 0.13900515 0.58041389 0.35943380 2 22 Zn 0.81761203 0.08790070 0.36387180 2 23 Zn 0.81868971 0.58833491 0.36409983 2 24 Zn 0.65083894 0.32922434 0.32123244 1 25 O 0.65084062 0.82855633 0.32123041 1 26 O 0.98515523 0.32989365 0.32145473 1 27 O 0.98479147 0.82839568 0.32132548 1 28 O 0.31743208 0.32955297 0.32124173 1 29 O 0.31756256 0.82709801 0.32162582 1 30 O 0.48416266 0.08083453 0.32078555 1 31 O 0.48302237 0.58180810 0.32107419 1 32 O 0.15133176 0.08064260 0.32090278 1 33 O 0.15221935 0.58129951 0.31816925 1 34 O 0.81766690 0.08089231 0.32085683 1 35 O 0.81836568 0.58116800 0.32104051 1 36 O 0.81772351 0.41262934 0.30911267 2 37 Zn 0.81765935 0.91270954 0.30911549 2 38 Zn 0.15120328 0.41079556 0.30845667 2 39 Zn 0.15092327 0.91283891 0.30900721 2 40 Zn 0.48438613 0.41257146 0.30902991 2 41 Zn 0.48454879 0.91279587 0.30907085 2 42 Zn 0.65104562 0.16299626 0.30764774 2 43 Zn 0.65134512 0.66296517 0.30757619 2 44 Zn 0.31775205 0.16310295 0.30765046 2 45 Zn 0.31997267 0.66394831 0.30685753 2 46 Zn 0.98437073 0.16300859 0.30785066 2 47 Zn 0.98218257 0.66404228 0.30710603 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 0.23841050 0.62924478 0.40998951 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 -7.0738 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 -117976.9410 -117975.9399 -117976.0401 0.2332 -5.1126 Dipole moment in unit cell = 0.0000 -0.0000 4.0397 D Electric field for dipole correction = -0.000000 0.000000 -0.001117 Ry/Bohr/e siesta: 2 -117992.1437 -117975.4324 -117975.5187 1.1658 -3.7085 Dipole moment in unit cell = -0.0000 0.0000 -6.3705 D Electric field for dipole correction = 0.000000 -0.000000 0.001761 Ry/Bohr/e siesta: 3 -117976.9385 -117976.0050 -117976.1035 0.3194 -5.0893 Dipole moment in unit cell = -0.0000 0.0000 -6.8210 D Electric field for dipole correction = 0.000000 -0.000000 0.001885 Ry/Bohr/e siesta: 4 -117976.8614 -117975.9810 -117976.0847 0.1200 -5.0990 Dipole moment in unit cell = -0.0000 0.0000 -6.7052 D Electric field for dipole correction = 0.000000 -0.000000 0.001853 Ry/Bohr/e siesta: 5 -117976.8640 -117976.0003 -117976.1081 0.2098 -5.0923 Dipole moment in unit cell = -0.0000 0.0000 -6.8121 D Electric field for dipole correction = 0.000000 -0.000000 0.001883 Ry/Bohr/e siesta: 6 -117976.8424 -117976.0395 -117976.1480 0.1326 -5.0811 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: 7 -117976.8356 -117976.0642 -117976.1707 0.0572 -5.0718 Dipole moment in unit cell = -0.0000 0.0000 -6.9797 D Electric field for dipole correction = 0.000000 -0.000000 0.001929 Ry/Bohr/e siesta: 8 -117976.8295 -117976.1283 -117976.2314 0.1262 -5.0431 Dipole moment in unit cell = -0.0000 0.0000 -7.0871 D Electric field for dipole correction = 0.000000 -0.000000 0.001959 Ry/Bohr/e siesta: 9 -117976.8242 -117976.1828 -117976.2864 0.1149 -5.0259 Dipole moment in unit cell = -0.0000 0.0000 -7.2310 D Electric field for dipole correction = 0.000000 -0.000000 0.001999 Ry/Bohr/e siesta: 10 -117976.8248 -117976.3636 -117976.4666 0.0447 -5.0076 Dipole moment in unit cell = -0.0000 0.0000 -7.1201 D Electric field for dipole correction = 0.000000 -0.000000 0.001968 Ry/Bohr/e siesta: 11 -117976.8226 -117976.4370 -117976.5331 0.0328 -5.0199 Dipole moment in unit cell = -0.0000 0.0000 -6.9305 D Electric field for dipole correction = 0.000000 -0.000000 0.001916 Ry/Bohr/e siesta: 12 -117976.8205 -117976.4941 -117976.5910 0.0178 -5.0385 Dipole moment in unit cell = -0.0000 0.0000 -6.8576 D Electric field for dipole correction = 0.000000 -0.000000 0.001895 Ry/Bohr/e siesta: 13 -117976.8211 -117976.5867 -117976.6865 0.0355 -5.0433 Dipole moment in unit cell = -0.0000 0.0000 -6.9100 D Electric field for dipole correction = 0.000000 -0.000000 0.001910 Ry/Bohr/e siesta: 14 -117976.8209 -117976.6076 -117976.7086 0.0267 -5.0346 Dipole moment in unit cell = -0.0000 0.0000 -6.8500 D Electric field for dipole correction = 0.000000 -0.000000 0.001893 Ry/Bohr/e siesta: 15 -117976.8194 -117976.6866 -117976.7868 0.0335 -5.0418 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: 16 -117976.8194 -117976.6944 -117976.7955 0.0077 -5.0397 Dipole moment in unit cell = -0.0000 0.0000 -6.9140 D Electric field for dipole correction = 0.000000 -0.000000 0.001911 Ry/Bohr/e siesta: 17 -117976.8179 -117976.7641 -117976.8640 0.0059 -5.0354 Dipole moment in unit cell = -0.0000 0.0000 -6.9313 D Electric field for dipole correction = 0.000000 -0.000000 0.001916 Ry/Bohr/e siesta: 18 -117976.8177 -117976.7701 -117976.8700 0.0035 -5.0329 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: 19 -117976.8175 -117976.7913 -117976.8911 0.0020 -5.0324 Dipole moment in unit cell = -0.0000 0.0000 -6.9508 D Electric field for dipole correction = 0.000000 -0.000000 0.001921 Ry/Bohr/e siesta: 20 -117976.8173 -117976.7962 -117976.8960 0.0017 -5.0311 Dipole moment in unit cell = -0.0000 0.0000 -6.9556 D Electric field for dipole correction = 0.000000 -0.000000 0.001923 Ry/Bohr/e siesta: 21 -117976.8173 -117976.8043 -117976.9041 0.0019 -5.0312 Dipole moment in unit cell = -0.0000 0.0000 -6.9588 D Electric field for dipole correction = 0.000000 -0.000000 0.001923 Ry/Bohr/e siesta: 22 -117976.8171 -117976.8029 -117976.9026 0.0012 -5.0323 Dipole moment in unit cell = -0.0000 0.0000 -6.9587 D Electric field for dipole correction = 0.000000 -0.000000 0.001923 Ry/Bohr/e siesta: 23 -117976.8172 -117976.8028 -117976.9025 0.0010 -5.0326 Dipole moment in unit cell = -0.0000 0.0000 -6.9622 D Electric field for dipole correction = 0.000000 -0.000000 0.001924 Ry/Bohr/e siesta: 24 -117976.8171 -117976.8027 -117976.9025 0.0009 -5.0336 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: 25 -117976.8171 -117976.8017 -117976.9014 0.0009 -5.0340 Dipole moment in unit cell = -0.0000 0.0000 -6.9669 D Electric field for dipole correction = 0.000000 -0.000000 0.001926 Ry/Bohr/e siesta: 26 -117976.8170 -117976.8032 -117976.9029 0.0007 -5.0335 Dipole moment in unit cell = -0.0000 0.0000 -6.9658 D Electric field for dipole correction = 0.000000 -0.000000 0.001925 Ry/Bohr/e siesta: 27 -117976.8170 -117976.8121 -117976.9119 0.0003 -5.0338 Dipole moment in unit cell = -0.0000 0.0000 -6.9648 D Electric field for dipole correction = 0.000000 -0.000000 0.001925 Ry/Bohr/e siesta: E_KS(eV) = -117976.8120 siesta: Atomic forces (eV/Ang): 1 -0.018648 0.146998 0.168562 2 -0.059516 -0.026504 0.125744 3 -0.000738 0.041453 0.114808 4 0.335447 -0.041676 0.342627 5 0.010375 0.007577 0.124401 6 -0.012691 -0.072712 0.173903 7 0.022886 -0.023239 0.087730 8 0.015704 0.052850 0.089507 9 0.071242 0.177235 0.375998 10 0.118220 -0.118600 0.210673 11 -0.005304 0.067425 0.123920 12 -0.144600 -0.064914 0.230733 13 -0.058769 0.105472 0.107150 14 -0.133635 -0.059848 0.080174 15 -0.005810 0.011348 0.213288 16 0.166796 -0.095740 0.125907 17 0.051492 0.093454 0.125644 18 -0.109414 -0.046270 0.164307 19 -0.017314 -0.112636 0.048857 20 0.043000 -0.064612 0.191510 21 -0.010508 -0.069206 0.058665 22 0.097256 0.012956 -0.657743 23 0.024818 -0.011642 0.042631 24 -0.101077 0.048604 0.146339 25 0.001001 0.002024 0.080667 26 0.014842 0.015162 0.068231 27 0.011274 -0.020442 0.136311 28 -0.025022 0.013154 0.113057 29 -0.009614 -0.013691 0.120985 30 0.004107 0.099556 0.126127 31 0.013712 0.010683 0.055045 32 0.092776 -0.018485 0.154605 33 -0.001757 0.014033 0.065941 34 -0.111749 -0.015607 0.538409 35 -0.007134 -0.002872 0.048207 36 -0.016115 0.033854 0.148939 37 0.008051 0.006137 0.065852 38 0.019716 0.016381 0.042865 39 -0.026052 0.076605 -0.027525 40 0.063908 -0.049443 0.067497 41 0.015993 0.052055 0.060444 42 -0.081653 -0.023842 0.067814 43 -0.009661 -0.017233 0.047005 44 -0.005853 -0.095180 0.076096 45 -0.004975 -0.041388 0.050883 46 -0.033136 -0.046124 0.162085 47 0.010993 0.016682 0.062366 48 0.042277 -0.063052 0.162923 49 0.006947 0.018259 -0.009241 50 0.001333 -0.021819 -0.011985 51 0.002760 -0.035873 -0.303982 52 0.018563 -0.022396 -0.018312 53 -0.005508 0.033049 -0.024456 54 -0.017489 -0.031025 -0.008045 55 -0.002124 0.009545 -0.023145 56 -0.010477 -0.001785 0.013783 57 0.000069 0.014054 -0.049752 58 -0.032888 0.034687 -0.357925 59 -0.004435 0.019531 -0.024206 60 0.042379 0.054449 -0.379480 61 -0.010520 -0.003858 0.053603 62 -0.012733 -0.039329 0.016336 63 0.007420 0.000599 0.046123 64 0.017788 -0.033809 -0.007818 65 0.011849 -0.000898 0.048086 66 0.003679 -0.032138 0.067220 67 0.001203 -0.014982 -0.075415 68 0.001320 0.024653 -0.095362 69 -0.006892 -0.015012 -0.062824 70 -0.007106 0.021644 -0.075374 71 0.008542 -0.009791 -0.050393 72 0.008986 0.025357 -0.065956 73 0.001256 0.007127 -0.038178 74 -0.000717 0.013280 -0.030383 75 0.001752 0.006931 -0.033298 76 0.002876 0.013034 -0.024175 77 0.001486 0.006248 -0.038197 78 0.003065 0.012594 -0.027138 79 0.002107 0.000982 -0.000613 80 -0.000200 -0.005773 0.007215 81 -0.000328 -0.000351 -0.005719 82 0.001469 -0.004482 0.005195 83 0.001228 -0.001219 0.002909 84 0.000426 -0.007456 0.013239 85 0.000990 0.036331 0.090508 86 -0.000892 0.035219 0.085025 87 -0.002659 0.041734 0.096780 88 -0.002093 0.034696 0.088231 89 -0.000349 0.033697 0.096550 90 0.000102 0.033244 0.091302 91 0.000353 -0.018959 -0.095532 92 -0.000802 -0.016182 -0.105962 93 0.001034 -0.018410 -0.100739 94 0.001260 -0.018649 -0.105416 95 -0.002140 -0.019728 -0.104146 96 -0.001134 -0.012208 -0.102941 97 0.000317 0.021504 0.155202 98 0.000750 0.021448 0.158083 99 -0.000334 0.022159 0.156004 100 0.000678 0.022019 0.157832 101 0.000494 0.021045 0.156156 102 0.000327 0.021622 0.157393 103 0.002162 -0.016945 0.015745 104 0.002075 -0.018658 0.016615 105 -0.001128 -0.016676 0.014012 106 -0.000841 -0.018170 0.014474 107 -0.000538 -0.015204 0.015703 108 -0.000128 -0.017527 0.017639 109 -0.000226 -0.169461 -0.169494 110 0.000698 -0.169643 -0.170686 111 0.000088 -0.168669 -0.169540 112 -0.000277 -0.168956 -0.170664 113 -0.000931 -0.167861 -0.170621 114 -0.001386 -0.169622 -0.170581 115 -0.000609 0.069616 -0.202791 116 -0.001187 0.070479 -0.202994 117 -0.000445 0.069567 -0.201751 118 -0.000696 0.068294 -0.203797 119 0.000698 0.066943 -0.203389 120 0.000012 0.070104 -0.202633 121 -0.000106 0.066586 -0.341927 122 -0.000390 0.066573 -0.339265 123 0.000019 0.067526 -0.336397 124 0.000375 0.067527 -0.336006 125 -0.000039 0.066080 -0.349754 126 0.000218 0.065086 -0.350501 127 -0.000008 -0.030135 -0.205250 128 -0.000030 -0.030561 -0.207634 129 0.000034 -0.030966 -0.210187 130 0.000007 -0.030993 -0.209831 131 -0.000003 -0.028994 -0.196941 132 -0.000022 -0.028990 -0.196021 133 -0.275670 -0.140564 -0.310345 ---------------------------------------- Tot -0.000144 -0.442867 -1.117980 ---------------------------------------- Max 0.657743 Res 0.107430 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.657743 constrained Stress-tensor-Voigt (kbar): -22.76 -21.97 -14.92 0.01 -0.06 0.16 (Free)E + p*V (eV/cell) -117911.1097 Target enthalpy (eV/cell) -117976.9117 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 1.849 -0.028 1.642 1.899 1.659 -0.077 -0.142 -0.078 0.006 0.006 0.004 0.006 0.007 2 6.756 1.846 -0.028 1.647 1.907 1.647 -0.079 -0.139 -0.075 0.007 0.006 0.004 0.006 0.007 3 6.741 1.847 -0.026 1.639 1.909 1.631 -0.076 -0.138 -0.075 0.007 0.006 0.004 0.006 0.007 4 6.726 1.864 -0.032 1.661 1.812 1.668 -0.078 -0.119 -0.078 0.006 0.006 0.004 0.005 0.006 5 6.739 1.848 -0.026 1.628 1.913 1.633 -0.075 -0.138 -0.074 0.007 0.006 0.004 0.006 0.007 6 6.755 1.848 -0.028 1.626 1.899 1.673 -0.076 -0.139 -0.078 0.007 0.006 0.004 0.006 0.006 7 6.745 1.845 -0.026 1.624 1.912 1.651 -0.075 -0.139 -0.076 0.007 0.006 0.004 0.006 0.007 8 6.748 1.846 -0.027 1.627 1.909 1.653 -0.076 -0.138 -0.076 0.007 0.006 0.004 0.006 0.007 9 6.733 1.863 -0.032 1.650 1.821 1.681 -0.075 -0.121 -0.081 0.006 0.006 0.004 0.006 0.007 10 6.756 1.849 -0.028 1.657 1.900 1.646 -0.080 -0.142 -0.076 0.007 0.006 0.004 0.006 0.007 11 6.741 1.847 -0.026 1.648 1.906 1.624 -0.077 -0.138 -0.074 0.007 0.006 0.004 0.006 0.007 12 6.785 1.852 -0.038 1.744 1.748 1.745 -0.096 -0.100 -0.099 0.007 0.005 0.007 0.005 0.006 25 6.813 1.859 -0.043 1.758 1.766 1.753 -0.103 -0.112 -0.101 0.007 0.008 0.006 0.008 0.007 26 6.812 1.859 -0.043 1.757 1.764 1.755 -0.103 -0.112 -0.102 0.007 0.008 0.006 0.008 0.007 27 6.813 1.858 -0.043 1.761 1.765 1.751 -0.104 -0.111 -0.100 0.007 0.008 0.006 0.008 0.007 28 6.816 1.858 -0.043 1.757 1.770 1.755 -0.103 -0.112 -0.103 0.007 0.008 0.006 0.008 0.007 29 6.817 1.859 -0.043 1.762 1.769 1.752 -0.104 -0.112 -0.101 0.007 0.008 0.006 0.008 0.007 30 6.821 1.858 -0.044 1.764 1.764 1.762 -0.104 -0.110 -0.105 0.007 0.008 0.006 0.008 0.007 31 6.810 1.859 -0.043 1.757 1.765 1.752 -0.102 -0.112 -0.101 0.007 0.008 0.006 0.008 0.007 32 6.819 1.858 -0.043 1.763 1.762 1.762 -0.105 -0.109 -0.103 0.007 0.008 0.006 0.008 0.007 33 6.810 1.859 -0.042 1.756 1.764 1.752 -0.102 -0.111 -0.101 0.007 0.008 0.006 0.008 0.007 34 6.835 1.859 -0.046 1.773 1.768 1.769 -0.108 -0.109 -0.107 0.007 0.009 0.005 0.008 0.007 35 6.810 1.859 -0.043 1.756 1.763 1.753 -0.102 -0.111 -0.101 0.007 0.008 0.006 0.008 0.007 36 6.811 1.858 -0.042 1.754 1.766 1.754 -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 1.757 1.766 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 50 6.822 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 6.830 1.854 -0.043 1.772 1.762 1.767 -0.107 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.824 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 53 6.824 1.854 -0.042 1.768 1.759 1.766 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 54 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 55 6.824 1.856 -0.043 1.766 1.760 1.767 -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 1.762 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 1.766 1.760 1.767 -0.105 -0.108 -0.105 0.007 0.008 0.006 0.008 0.007 58 6.832 1.855 -0.044 1.769 1.765 1.771 -0.107 -0.107 -0.107 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 -0.108 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.835 1.855 -0.044 1.770 1.767 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 1.767 -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 1.763 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 1.763 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 1.768 -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 1.747 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 1.735 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 11.121 0.305 0.258 1.952 1.974 1.960 1.975 1.946 0.011 0.009 0.011 0.010 0.011 0.231 0.234 0.232 14 11.119 0.298 0.261 1.954 1.974 1.958 1.974 1.946 0.011 0.009 0.011 0.009 0.011 0.231 0.236 0.234 15 11.134 0.315 0.253 1.955 1.975 1.962 1.976 1.951 0.010 0.009 0.011 0.009 0.011 0.235 0.234 0.230 16 11.132 0.308 0.256 1.954 1.975 1.962 1.974 1.952 0.010 0.009 0.011 0.009 0.011 0.230 0.236 0.235 17 11.136 0.311 0.255 1.954 1.974 1.962 1.976 1.953 0.010 0.009 0.011 0.009 0.011 0.235 0.236 0.231 18 11.151 0.320 0.253 1.962 1.978 1.965 1.973 1.964 0.009 0.007 0.009 0.008 0.009 0.216 0.235 0.241 19 11.119 0.300 0.261 1.949 1.974 1.960 1.973 1.949 0.011 0.010 0.011 0.010 0.012 0.232 0.235 0.232 20 11.154 0.325 0.250 1.967 1.976 1.966 1.975 1.961 0.009 0.008 0.009 0.008 0.009 0.231 0.236 0.225 21 11.121 0.302 0.260 1.949 1.974 1.960 1.973 1.951 0.011 0.009 0.011 0.010 0.011 0.232 0.235 0.232 22 11.186 0.268 0.316 1.973 1.972 1.960 1.975 1.971 0.007 0.008 0.007 0.006 0.007 0.244 0.245 0.227 23 11.113 0.297 0.263 1.949 1.974 1.959 1.973 1.946 0.012 0.010 0.012 0.010 0.012 0.230 0.235 0.231 24 11.143 0.321 0.250 1.960 1.975 1.964 1.976 1.950 0.010 0.009 0.010 0.008 0.010 0.231 0.235 0.234 37 11.161 0.325 0.244 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 11.159 0.320 0.246 1.972 1.979 1.970 1.979 1.971 0.006 0.005 0.007 0.005 0.007 0.232 0.226 0.232 39 11.150 0.296 0.261 1.972 1.979 1.970 1.979 1.971 0.006 0.005 0.006 0.005 0.007 0.229 0.229 0.234 40 11.160 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 11.159 0.321 0.246 1.972 1.979 1.971 1.979 1.972 0.006 0.005 0.007 0.005 0.007 0.230 0.226 0.233 42 11.160 0.322 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 0.231 43 11.159 0.322 0.245 1.973 1.978 1.970 1.978 1.972 0.006 0.006 0.008 0.006 0.007 0.232 0.224 0.234 44 11.163 0.325 0.244 1.974 1.978 1.971 1.978 1.972 0.006 0.005 0.007 0.006 0.006 0.231 0.225 0.234 45 11.159 0.322 0.245 1.972 1.978 1.971 1.978 1.972 0.006 0.006 0.007 0.006 0.007 0.231 0.224 0.234 46 11.139 0.285 0.263 1.973 1.978 1.970 1.978 1.972 0.006 0.005 0.007 0.005 0.006 0.231 0.226 0.232 47 11.160 0.324 0.244 1.972 1.978 1.971 1.978 1.972 0.006 0.006 0.007 0.006 0.007 0.231 0.224 0.234 48 11.151 0.297 0.259 1.973 1.979 1.970 1.979 1.972 0.006 0.005 0.007 0.005 0.006 0.232 0.229 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 11.167 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 0.229 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 11.166 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 0.229 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 11.158 0.314 0.246 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.225 0.232 67 11.171 0.337 0.235 1.975 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.228 0.230 68 11.171 0.337 0.235 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 0.228 0.230 70 11.171 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 71 11.170 0.337 0.234 1.975 1.980 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.227 0.230 72 11.171 0.338 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 0.230 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 0.245 1.975 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 0.245 1.975 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 0.005 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 2.375 1.479 0.010 0.140 0.290 0.158 0.022 0.052 0.030 0.023 0.043 0.049 0.047 0.031 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1246 MB siesta: ============================== Begin CG move = 9 ============================== outcoor: Atomic coordinates (fractional): 0.48358215 0.42104876 0.37421347 1 1 O 0.48573088 0.92146398 0.37371617 1 2 O 0.98412376 0.17045577 0.37343899 1 3 O 0.99000816 0.66924134 0.37712534 1 4 O 0.65157355 0.17065764 0.37346130 1 5 O 0.65345217 0.67239632 0.37478633 1 6 O 0.81831311 0.42133890 0.37312434 1 7 O 0.81840585 0.92122908 0.37304374 1 8 O 0.15268363 0.42315940 0.37673513 1 9 O 0.14852280 0.92151194 0.37445302 1 10 O 0.31763090 0.16925297 0.37361082 1 11 O 0.31612216 0.67034442 0.37739801 1 12 O 0.65157514 0.33714995 0.36438585 2 13 Zn 0.65316426 0.83851662 0.36401401 2 14 Zn 0.98545521 0.33761521 0.36473781 2 15 Zn 0.98244993 0.83706395 0.36404901 2 16 Zn 0.31689617 0.33606727 0.36400441 2 17 Zn 0.31831724 0.84083460 0.36412387 2 18 Zn 0.48484640 0.08879833 0.36395466 2 19 Zn 0.48870789 0.58949111 0.36382376 2 20 Zn 0.15082574 0.08791612 0.36406425 2 21 Zn 0.13996748 0.57941925 0.35968128 2 22 Zn 0.81759839 0.08807095 0.36398222 2 23 Zn 0.82047051 0.58845159 0.36447643 2 24 Zn 0.65064573 0.32944363 0.32149867 1 25 O 0.65067022 0.82826662 0.32142194 1 26 O 0.98552351 0.33035508 0.32187410 1 27 O 0.98507480 0.82804625 0.32161580 1 28 O 0.31751164 0.32982236 0.32149235 1 29 O 0.31749756 0.82651087 0.32206589 1 30 O 0.48397088 0.08051000 0.32094930 1 31 O 0.48293716 0.58182261 0.32136248 1 32 O 0.15144437 0.08022119 0.32112978 1 33 O 0.15198227 0.58092082 0.31609847 1 34 O 0.81773647 0.08082739 0.32103604 1 35 O 0.81864084 0.58109719 0.32143634 1 36 O 0.81784726 0.41261250 0.30908935 2 37 Zn 0.81772684 0.91251473 0.30909549 2 38 Zn 0.15128710 0.40925049 0.30779689 2 39 Zn 0.15080221 0.91274068 0.30886966 2 40 Zn 0.48422087 0.41249044 0.30891082 2 41 Zn 0.48462985 0.91267906 0.30899593 2 42 Zn 0.65103695 0.16316261 0.30761560 2 43 Zn 0.65165598 0.66308964 0.30750468 2 44 Zn 0.31776174 0.16344622 0.30761092 2 45 Zn 0.32226345 0.66507064 0.30629539 2 46 Zn 0.98440232 0.16322024 0.30783503 2 47 Zn 0.98033567 0.66504410 0.30641566 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 0.23366370 0.62677846 0.41076471 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 -6.9409 D Electric field for dipole correction = 0.000000 -0.000000 0.001918 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117976.9102 -117975.5892 -117975.6890 0.1471 -5.1920 Dipole moment in unit cell = -0.0000 0.0000 -18.7687 D Electric field for dipole correction = 0.000000 -0.000000 0.005188 Ry/Bohr/e siesta: 2 -118001.9075 -117974.4452 -117974.5441 1.3261 -2.2280 Dipole moment in unit cell = -0.0000 0.0000 -7.1784 D Electric field for dipole correction = 0.000000 -0.000000 0.001984 Ry/Bohr/e siesta: 3 -117976.8193 -117975.6136 -117975.7026 0.0695 -5.1454 Dipole moment in unit cell = -0.0000 0.0000 -7.2155 D Electric field for dipole correction = 0.000000 -0.000000 0.001994 Ry/Bohr/e siesta: 4 -117976.7796 -117975.6382 -117975.7401 0.0802 -5.1181 Dipole moment in unit cell = -0.0000 0.0000 -7.2238 D Electric field for dipole correction = 0.000000 -0.000000 0.001997 Ry/Bohr/e siesta: 5 -117976.7671 -117975.6541 -117975.7605 0.0897 -5.1106 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: 6 -117976.7334 -117975.7400 -117975.8459 0.0694 -5.0820 Dipole moment in unit cell = -0.0000 0.0000 -7.3269 D Electric field for dipole correction = 0.000000 -0.000000 0.002025 Ry/Bohr/e siesta: 7 -117976.7276 -117975.7836 -117975.8859 0.0540 -5.0739 Dipole moment in unit cell = -0.0000 0.0000 -7.5073 D Electric field for dipole correction = 0.000000 -0.000000 0.002075 Ry/Bohr/e siesta: 8 -117976.7114 -117975.9526 -117976.0524 0.0428 -5.0248 Dipole moment in unit cell = -0.0000 0.0000 -7.5233 D Electric field for dipole correction = 0.000000 -0.000000 0.002079 Ry/Bohr/e siesta: 9 -117976.7065 -117976.0672 -117976.1673 0.0340 -5.0147 Dipole moment in unit cell = -0.0000 0.0000 -7.3197 D Electric field for dipole correction = 0.000000 -0.000000 0.002023 Ry/Bohr/e siesta: 10 -117976.7075 -117976.2402 -117976.3415 0.0235 -5.0317 Dipole moment in unit cell = -0.0000 0.0000 -7.2445 D Electric field for dipole correction = 0.000000 -0.000000 0.002002 Ry/Bohr/e siesta: 11 -117976.7076 -117976.3100 -117976.4093 0.0205 -5.0401 Dipole moment in unit cell = -0.0000 0.0000 -7.0787 D Electric field for dipole correction = 0.000000 -0.000000 0.001957 Ry/Bohr/e siesta: 12 -117976.7099 -117976.4332 -117976.5329 0.0116 -5.0618 Dipole moment in unit cell = -0.0000 0.0000 -7.0980 D Electric field for dipole correction = 0.000000 -0.000000 0.001962 Ry/Bohr/e siesta: 13 -117976.7089 -117976.4443 -117976.5437 0.0111 -5.0587 Dipole moment in unit cell = -0.0000 0.0000 -7.1613 D Electric field for dipole correction = 0.000000 -0.000000 0.001979 Ry/Bohr/e siesta: 14 -117976.7049 -117976.5543 -117976.6537 0.0120 -5.0483 Dipole moment in unit cell = -0.0000 0.0000 -7.1288 D Electric field for dipole correction = 0.000000 -0.000000 0.001970 Ry/Bohr/e siesta: 15 -117976.7044 -117976.5861 -117976.6855 0.0064 -5.0546 Dipole moment in unit cell = -0.0000 0.0000 -7.1313 D Electric field for dipole correction = 0.000000 -0.000000 0.001971 Ry/Bohr/e siesta: 16 -117976.7035 -117976.6473 -117976.7465 0.0049 -5.0540 Dipole moment in unit cell = -0.0000 0.0000 -7.1326 D Electric field for dipole correction = 0.000000 -0.000000 0.001971 Ry/Bohr/e siesta: 17 -117976.7034 -117976.6502 -117976.7498 0.0046 -5.0542 Dipole moment in unit cell = -0.0000 0.0000 -7.1466 D Electric field for dipole correction = 0.000000 -0.000000 0.001975 Ry/Bohr/e siesta: 18 -117976.7029 -117976.6676 -117976.7671 0.0039 -5.0532 Dipole moment in unit cell = -0.0000 0.0000 -7.1574 D Electric field for dipole correction = 0.000000 -0.000000 0.001978 Ry/Bohr/e siesta: 19 -117976.7026 -117976.6778 -117976.7774 0.0026 -5.0512 Dipole moment in unit cell = -0.0000 0.0000 -7.1746 D Electric field for dipole correction = 0.000000 -0.000000 0.001983 Ry/Bohr/e siesta: 20 -117976.7025 -117976.6859 -117976.7855 0.0050 -5.0510 Dipole moment in unit cell = -0.0000 0.0000 -7.1792 D Electric field for dipole correction = 0.000000 -0.000000 0.001984 Ry/Bohr/e siesta: 21 -117976.7022 -117976.6826 -117976.7821 0.0016 -5.0514 Dipole moment in unit cell = -0.0000 0.0000 -7.1746 D Electric field for dipole correction = 0.000000 -0.000000 0.001983 Ry/Bohr/e siesta: 22 -117976.7021 -117976.6868 -117976.7865 0.0012 -5.0525 Dipole moment in unit cell = -0.0000 0.0000 -7.1701 D Electric field for dipole correction = 0.000000 -0.000000 0.001982 Ry/Bohr/e siesta: 23 -117976.7022 -117976.6888 -117976.7885 0.0014 -5.0542 Dipole moment in unit cell = -0.0000 0.0000 -7.1716 D Electric field for dipole correction = 0.000000 -0.000000 0.001982 Ry/Bohr/e siesta: 24 -117976.7021 -117976.6904 -117976.7900 0.0012 -5.0541 Dipole moment in unit cell = -0.0000 0.0000 -7.1758 D Electric field for dipole correction = 0.000000 -0.000000 0.001983 Ry/Bohr/e siesta: 25 -117976.7021 -117976.6928 -117976.7925 0.0012 -5.0537 Dipole moment in unit cell = -0.0000 0.0000 -7.1750 D Electric field for dipole correction = 0.000000 -0.000000 0.001983 Ry/Bohr/e siesta: 26 -117976.7020 -117976.6995 -117976.7991 0.0008 -5.0544 Dipole moment in unit cell = -0.0000 0.0000 -7.1750 D Electric field for dipole correction = 0.000000 -0.000000 0.001983 Ry/Bohr/e siesta: 27 -117976.7021 -117976.6998 -117976.7995 0.0008 -5.0544 Dipole moment in unit cell = -0.0000 0.0000 -7.1769 D Electric field for dipole correction = 0.000000 -0.000000 0.001984 Ry/Bohr/e siesta: 28 -117976.7021 -117976.6986 -117976.7982 0.0004 -5.0544 Dipole moment in unit cell = -0.0000 0.0000 -7.1764 D Electric field for dipole correction = 0.000000 -0.000000 0.001984 Ry/Bohr/e siesta: E_KS(eV) = -117976.6976 siesta: Atomic forces (eV/Ang): 1 -0.053386 0.156001 -0.066747 2 0.024415 -0.032335 -0.004612 3 0.027709 0.051892 0.085425 4 0.528645 0.096243 0.024197 5 -0.019314 0.003428 0.105977 6 -0.030711 -0.109822 -0.086633 7 -0.006009 -0.074824 0.089708 8 -0.057515 0.139369 0.101264 9 0.194002 0.249497 0.123115 10 0.225966 -0.276963 -0.046201 11 -0.005297 0.147903 0.080276 12 -0.819687 -0.533513 0.960975 13 -0.216412 0.235649 0.227849 14 -0.399049 -0.251305 0.181662 15 -0.012802 -0.015545 0.390175 16 0.509886 -0.233617 0.256930 17 0.168166 0.256170 0.263864 18 -0.277957 0.176830 0.025396 19 -0.042367 -0.335503 0.089451 20 0.277770 -0.574487 -0.027377 21 -0.029478 -0.200479 0.113056 22 -0.013827 0.129468 -1.304935 23 0.058860 -0.056605 0.072386 24 -0.271902 0.154024 0.321226 25 0.017347 -0.014698 0.034926 26 0.048888 0.060170 0.048753 27 0.015517 -0.072860 0.075147 28 -0.071277 0.030465 0.091392 29 -0.052824 -0.040911 0.127451 30 0.002526 0.234554 0.042652 31 0.042488 0.059808 0.038068 32 0.169543 -0.028198 0.182131 33 -0.013014 0.077364 0.027730 34 -0.123252 0.037968 1.435138 35 -0.018164 -0.001102 0.008712 36 -0.022147 0.091765 0.118459 37 0.007866 0.014471 0.166364 38 0.022153 0.057402 0.103561 39 -0.050600 0.162311 0.147639 40 0.145158 -0.080458 0.226672 41 0.067703 0.139579 0.183303 42 -0.166712 -0.033229 0.174528 43 -0.018000 -0.042282 0.127188 44 -0.055832 -0.213483 0.218180 45 -0.009770 -0.117805 0.137684 46 -0.109789 -0.149989 0.524707 47 0.019792 0.003535 0.151740 48 0.095794 -0.174965 0.619706 49 0.011969 0.024381 0.019698 50 0.007402 -0.034740 0.010227 51 0.002792 -0.109419 -0.658369 52 0.017844 -0.031382 -0.030040 53 -0.011027 0.035338 -0.036501 54 -0.022922 -0.042111 -0.004965 55 -0.004211 0.015373 -0.011529 56 -0.004720 -0.002775 0.022106 57 0.006615 0.024932 -0.020790 58 -0.090056 0.087001 -0.734065 59 -0.009317 0.028873 -0.007960 60 0.092054 0.104753 -0.705313 61 -0.014070 -0.003932 0.040812 62 -0.024218 -0.052119 -0.031932 63 0.011074 0.003344 0.030645 64 0.022802 -0.039661 -0.047011 65 0.011718 0.005065 0.026824 66 0.011123 -0.036480 0.114067 67 0.005107 -0.019139 -0.120640 68 0.006228 0.030721 -0.138053 69 -0.013118 -0.019820 -0.104669 70 -0.014930 0.035335 -0.120963 71 0.011199 -0.016283 -0.072492 72 0.011136 0.033346 -0.090529 73 0.002106 0.006450 -0.029798 74 -0.000205 0.012596 -0.018063 75 0.000650 0.005738 -0.023678 76 0.003376 0.011768 -0.012355 77 0.001772 0.004540 -0.026681 78 0.002268 0.013381 -0.006821 79 0.003295 0.002798 0.008188 80 -0.002032 -0.005241 0.017470 81 -0.001157 0.001707 0.002617 82 0.003751 -0.005316 0.015728 83 0.000960 0.000856 0.012618 84 -0.000079 -0.008721 0.023360 85 -0.000003 0.036087 0.085465 86 -0.002880 0.037394 0.076426 87 -0.002241 0.041348 0.091417 88 0.000028 0.036710 0.080823 89 0.000182 0.033230 0.092176 90 -0.000119 0.034700 0.084636 91 0.000188 -0.022497 -0.101690 92 -0.000855 -0.015703 -0.112214 93 0.000787 -0.019765 -0.106156 94 0.000892 -0.017301 -0.109722 95 -0.001773 -0.020948 -0.109916 96 -0.000685 -0.011504 -0.108038 97 0.000137 0.021644 0.157034 98 0.000299 0.021099 0.161045 99 -0.000022 0.022292 0.157533 100 0.001082 0.021700 0.160819 101 0.000410 0.021188 0.157467 102 0.000318 0.021472 0.159532 103 0.002300 -0.016700 0.017440 104 0.002172 -0.019281 0.018191 105 -0.001322 -0.016517 0.015729 106 -0.000936 -0.018708 0.016042 107 -0.000495 -0.014730 0.018390 108 -0.000110 -0.018023 0.019206 109 -0.000033 -0.169112 -0.170107 110 0.001088 -0.169658 -0.171830 111 -0.000006 -0.168313 -0.170225 112 -0.000254 -0.168690 -0.172312 113 -0.001023 -0.167502 -0.171083 114 -0.001775 -0.169717 -0.171749 115 -0.000964 0.068870 -0.203470 116 -0.001246 0.070888 -0.203744 117 -0.000406 0.068938 -0.202370 118 -0.000702 0.068397 -0.204332 119 0.001042 0.066303 -0.204142 120 0.000098 0.070487 -0.203405 121 -0.000180 0.066714 -0.341896 122 -0.000469 0.066464 -0.339044 123 0.000056 0.067672 -0.336356 124 0.000511 0.067400 -0.335763 125 -0.000004 0.066328 -0.349649 126 0.000191 0.064893 -0.350223 127 -0.000016 -0.030094 -0.205257 128 -0.000059 -0.030581 -0.207617 129 0.000029 -0.030926 -0.210197 130 0.000035 -0.031023 -0.209818 131 0.000002 -0.028915 -0.196936 132 -0.000029 -0.029012 -0.196000 133 -0.075853 -0.004490 -1.064224 ---------------------------------------- Tot -0.344334 -1.085452 -1.390712 ---------------------------------------- Max 1.435138 Res 0.190300 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.435138 constrained Stress-tensor-Voigt (kbar): -21.06 -20.58 -13.99 0.13 -0.14 0.04 (Free)E + p*V (eV/cell) -117915.4403 Target enthalpy (eV/cell) -117976.7973 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 6.736 1.853 -0.027 1.637 1.885 1.653 -0.077 -0.139 -0.077 0.006 0.006 0.004 0.006 0.006 2 6.742 1.849 -0.027 1.641 1.896 1.643 -0.078 -0.137 -0.075 0.006 0.006 0.004 0.006 0.006 3 6.737 1.848 -0.026 1.638 1.904 1.630 -0.075 -0.137 -0.075 0.007 0.006 0.004 0.006 0.007 4 6.707 1.870 -0.032 1.664 1.783 1.660 -0.078 -0.112 -0.076 0.006 0.006 0.004 0.005 0.006 5 6.736 1.849 -0.026 1.627 1.910 1.632 -0.075 -0.137 -0.074 0.007 0.006 0.004 0.006 0.007 6 6.739 1.851 -0.027 1.618 1.888 1.669 -0.075 -0.137 -0.077 0.006 0.006 0.004 0.006 0.006 7 6.741 1.846 -0.026 1.623 1.907 1.649 -0.075 -0.138 -0.076 0.007 0.006 0.004 0.006 0.007 8 6.747 1.847 -0.027 1.628 1.907 1.650 -0.076 -0.137 -0.075 0.007 0.006 0.004 0.006 0.007 9 6.718 1.869 -0.033 1.644 1.794 1.683 -0.074 -0.114 -0.080 0.006 0.005 0.005 0.006 0.007 10 6.739 1.853 -0.027 1.651 1.886 1.641 -0.078 -0.140 -0.075 0.006 0.006 0.004 0.006 0.006 11 6.737 1.849 -0.026 1.645 1.903 1.624 -0.076 -0.137 -0.073 0.007 0.006 0.004 0.006 0.007 12 6.763 1.845 -0.034 1.741 1.723 1.742 -0.095 -0.091 -0.097 0.007 0.005 0.007 0.005 0.006 25 6.810 1.859 -0.043 1.758 1.762 1.752 -0.103 -0.111 -0.100 0.007 0.008 0.006 0.008 0.007 26 6.812 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 27 6.808 1.858 -0.042 1.762 1.760 1.748 -0.104 -0.110 -0.100 0.007 0.008 0.006 0.008 0.007 28 6.814 1.859 -0.043 1.759 1.764 1.755 -0.103 -0.111 -0.102 0.007 0.008 0.006 0.008 0.007 29 6.816 1.859 -0.043 1.765 1.764 1.752 -0.104 -0.111 -0.101 0.007 0.008 0.006 0.008 0.007 30 6.814 1.858 -0.043 1.763 1.756 1.760 -0.103 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 31 6.808 1.859 -0.042 1.756 1.762 1.753 -0.101 -0.111 -0.101 0.007 0.008 0.006 0.008 0.007 32 6.812 1.858 -0.042 1.760 1.755 1.761 -0.103 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 33 6.807 1.859 -0.042 1.755 1.760 1.753 -0.101 -0.110 -0.101 0.007 0.008 0.006 0.008 0.007 34 6.813 1.860 -0.043 1.758 1.761 1.757 -0.102 -0.109 -0.102 0.007 0.008 0.005 0.008 0.007 35 6.808 1.859 -0.042 1.755 1.761 1.753 -0.102 -0.111 -0.101 0.007 0.008 0.006 0.008 0.007 36 6.806 1.858 -0.042 1.752 1.758 1.755 -0.101 -0.109 -0.101 0.007 0.008 0.006 0.008 0.006 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 1.756 1.766 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 51 6.835 1.855 -0.044 1.776 1.763 1.770 -0.108 -0.104 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.825 1.854 -0.042 1.771 1.757 1.767 -0.106 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 53 6.825 1.854 -0.042 1.769 1.759 1.767 -0.105 -0.105 -0.106 0.007 0.008 0.006 0.008 0.006 54 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 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 6.827 1.856 -0.043 1.767 1.762 1.767 -0.105 -0.108 -0.105 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 6.839 1.856 -0.045 1.773 1.766 1.775 -0.108 -0.107 -0.108 0.007 0.009 0.006 0.009 0.007 59 6.826 1.855 -0.043 1.766 1.762 1.767 -0.105 -0.108 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.840 1.856 -0.045 1.772 1.768 1.775 -0.108 -0.107 -0.108 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 6.830 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 6.830 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 1.768 -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 1.765 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 6.817 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 83 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 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 1.760 -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 11.124 0.311 0.255 1.952 1.973 1.961 1.975 1.947 0.011 0.010 0.011 0.010 0.011 0.231 0.233 0.233 14 11.127 0.305 0.259 1.955 1.973 1.959 1.974 1.947 0.011 0.010 0.011 0.010 0.011 0.232 0.236 0.235 15 11.140 0.321 0.250 1.955 1.975 1.963 1.976 1.952 0.010 0.009 0.011 0.009 0.010 0.235 0.234 0.229 16 11.142 0.319 0.252 1.955 1.975 1.963 1.974 1.955 0.010 0.009 0.011 0.009 0.010 0.230 0.235 0.236 17 11.148 0.325 0.249 1.957 1.973 1.963 1.976 1.955 0.010 0.009 0.011 0.008 0.010 0.236 0.235 0.231 18 11.150 0.323 0.250 1.961 1.978 1.965 1.974 1.964 0.009 0.007 0.009 0.008 0.009 0.218 0.235 0.240 19 11.122 0.304 0.259 1.950 1.974 1.960 1.973 1.949 0.011 0.010 0.012 0.010 0.012 0.233 0.235 0.232 20 11.157 0.332 0.245 1.967 1.976 1.966 1.975 1.961 0.009 0.008 0.009 0.008 0.009 0.231 0.235 0.226 21 11.124 0.305 0.259 1.949 1.974 1.960 1.973 1.951 0.011 0.010 0.012 0.010 0.011 0.233 0.236 0.232 22 11.220 0.318 0.292 1.974 1.972 1.963 1.975 1.973 0.007 0.008 0.008 0.006 0.007 0.245 0.244 0.226 23 11.114 0.298 0.262 1.949 1.973 1.960 1.973 1.947 0.011 0.010 0.012 0.010 0.012 0.231 0.234 0.231 24 11.151 0.330 0.246 1.961 1.975 1.964 1.976 1.951 0.010 0.009 0.011 0.009 0.010 0.232 0.235 0.234 37 11.165 0.332 0.240 1.973 1.979 1.971 1.978 1.971 0.006 0.005 0.007 0.005 0.007 0.231 0.225 0.233 38 11.165 0.327 0.243 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 11.150 0.293 0.263 1.973 1.979 1.969 1.978 1.970 0.006 0.005 0.006 0.005 0.007 0.232 0.231 0.233 40 11.164 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 11.162 0.326 0.243 1.973 1.979 1.971 1.979 1.972 0.006 0.005 0.007 0.005 0.007 0.230 0.225 0.233 42 11.166 0.329 0.242 1.973 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 11.164 0.329 0.241 1.973 1.978 1.970 1.978 1.973 0.006 0.006 0.008 0.006 0.006 0.232 0.224 0.234 44 11.170 0.332 0.240 1.975 1.978 1.971 1.978 1.972 0.006 0.005 0.007 0.006 0.006 0.232 0.225 0.235 45 11.164 0.328 0.242 1.973 1.978 1.971 1.978 1.973 0.006 0.006 0.007 0.006 0.006 0.231 0.224 0.234 46 11.141 0.285 0.264 1.973 1.978 1.969 1.978 1.973 0.006 0.005 0.006 0.005 0.006 0.232 0.226 0.234 47 11.167 0.333 0.239 1.973 1.978 1.971 1.978 1.973 0.006 0.006 0.007 0.006 0.006 0.232 0.224 0.234 48 11.152 0.296 0.260 1.973 1.978 1.969 1.978 1.972 0.006 0.005 0.006 0.005 0.006 0.232 0.229 0.234 61 11.166 0.322 0.242 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 0.245 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 11.165 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 11.167 0.318 0.245 1.975 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.230 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 0.233 66 11.152 0.310 0.248 1.976 1.979 1.974 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.230 0.223 0.231 67 11.171 0.336 0.235 1.975 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.228 0.230 68 11.172 0.336 0.235 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 11.172 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 0.230 70 11.171 0.336 0.235 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 71 11.170 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 72 11.171 0.338 0.233 1.976 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.230 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 0.245 1.975 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 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.169 0.320 0.245 1.975 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 1.974 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 0.006 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 1.974 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 0.201 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 2.404 1.517 0.008 0.140 0.283 0.158 0.019 0.054 0.029 0.025 0.041 0.050 0.046 0.032 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1248 MB siesta: ============================== Begin CG move = 10 ============================== outcoor: Atomic coordinates (fractional): 0.48353990 0.42060416 0.37344466 1 1 O 0.48590921 0.92127910 0.37307310 1 2 O 0.98425273 0.17033759 0.37304486 1 3 O 0.98830619 0.67016123 0.37563711 1 4 O 0.65132313 0.17059007 0.37308637 1 5 O 0.65273657 0.67209699 0.37395489 1 6 O 0.81796232 0.42109925 0.37271534 1 7 O 0.81790166 0.92115620 0.37264841 1 8 O 0.15271561 0.42246440 0.37518205 1 9 O 0.14912794 0.92104219 0.37360421 1 10 O 0.31768215 0.16955381 0.37319802 1 11 O 0.31413472 0.66897306 0.37744859 1 12 O 0.65117807 0.33717257 0.36420469 2 13 Zn 0.65228828 0.83798684 0.36395951 2 14 Zn 0.98497117 0.33732374 0.36440688 2 15 Zn 0.98318787 0.83734059 0.36392414 2 16 Zn 0.31746121 0.33620253 0.36388579 2 17 Zn 0.31812412 0.84258102 0.36364732 2 18 Zn 0.48474486 0.08829230 0.36386684 2 19 Zn 0.49039934 0.58763010 0.36338018 2 20 Zn 0.15086664 0.08771909 0.36394420 2 21 Zn 0.13920155 0.58021090 0.35948431 2 22 Zn 0.81760925 0.08793545 0.36389434 2 23 Zn 0.81905315 0.58835873 0.36417669 2 24 Zn 0.65079951 0.32926909 0.32128677 1 25 O 0.65080584 0.82849720 0.32126950 1 26 O 0.98523039 0.32998782 0.32154032 1 27 O 0.98484929 0.82832437 0.32138473 1 28 O 0.31744832 0.32960795 0.32129288 1 29 O 0.31754929 0.82697818 0.32171563 1 30 O 0.48412352 0.08076830 0.32081897 1 31 O 0.48300498 0.58181106 0.32113303 1 32 O 0.15135474 0.08055659 0.32094911 1 33 O 0.15217097 0.58122222 0.31774663 1 34 O 0.81768110 0.08087906 0.32089341 1 35 O 0.81842184 0.58115355 0.32112129 1 36 O 0.81774876 0.41262591 0.30910791 2 37 Zn 0.81767312 0.91266978 0.30911141 2 38 Zn 0.15122039 0.41048023 0.30832202 2 39 Zn 0.15089857 0.91281886 0.30897913 2 40 Zn 0.48435240 0.41255492 0.30900561 2 41 Zn 0.48456533 0.91277203 0.30905556 2 42 Zn 0.65104385 0.16303021 0.30764118 2 43 Zn 0.65140856 0.66299057 0.30756160 2 44 Zn 0.31775403 0.16317300 0.30764239 2 45 Zn 0.32044019 0.66417736 0.30674281 2 46 Zn 0.98437718 0.16305179 0.30784747 2 47 Zn 0.98180564 0.66424674 0.30696513 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 0.23744174 0.62874143 0.41014772 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 -6.6598 D Electric field for dipole correction = 0.000000 -0.000000 0.001841 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117976.9896 -117977.6504 -117977.7501 0.1894 -4.9515 Dipole moment in unit cell = -0.0000 0.0000 -25.4104 D Electric field for dipole correction = 0.000000 -0.000000 0.007023 Ry/Bohr/e siesta: 2 -118014.0438 -117973.7108 -117973.8117 1.7457 -3.2710 Dipole moment in unit cell = -0.0000 0.0000 -7.1668 D Electric field for dipole correction = 0.000000 -0.000000 0.001981 Ry/Bohr/e siesta: 3 -117976.8782 -117977.5967 -117977.6922 0.0569 -4.9533 Dipole moment in unit cell = -0.0000 0.0000 -7.2216 D Electric field for dipole correction = 0.000000 -0.000000 0.001996 Ry/Bohr/e siesta: 4 -117976.8741 -117977.5789 -117977.6778 0.0806 -4.9578 Dipole moment in unit cell = -0.0000 0.0000 -7.1493 D Electric field for dipole correction = 0.000000 -0.000000 0.001976 Ry/Bohr/e siesta: 5 -117976.8665 -117977.5648 -117977.6610 0.0579 -4.9688 Dipole moment in unit cell = -0.0000 0.0000 -6.8932 D Electric field for dipole correction = 0.000000 -0.000000 0.001905 Ry/Bohr/e siesta: 6 -117976.8449 -117977.4642 -117977.5615 0.0443 -5.0257 Dipole moment in unit cell = -0.0000 0.0000 -6.8472 D Electric field for dipole correction = 0.000000 -0.000000 0.001893 Ry/Bohr/e siesta: 7 -117976.8413 -117977.3964 -117977.4949 0.0781 -5.0447 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: 8 -117976.8394 -117977.2635 -117977.3606 0.0448 -5.0821 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: 9 -117976.8413 -117977.2628 -117977.3654 0.0378 -5.0860 Dipole moment in unit cell = -0.0000 0.0000 -7.0761 D Electric field for dipole correction = 0.000000 -0.000000 0.001956 Ry/Bohr/e siesta: 10 -117976.8287 -117977.0012 -117977.1048 0.0231 -5.0307 Dipole moment in unit cell = -0.0000 0.0000 -7.0666 D Electric field for dipole correction = 0.000000 -0.000000 0.001953 Ry/Bohr/e siesta: 11 -117976.8295 -117976.9745 -117977.0761 0.0199 -5.0353 Dipole moment in unit cell = -0.0000 0.0000 -7.1230 D Electric field for dipole correction = 0.000000 -0.000000 0.001969 Ry/Bohr/e siesta: 12 -117976.8294 -117976.9061 -117977.0073 0.0164 -5.0300 Dipole moment in unit cell = -0.0000 0.0000 -7.1235 D Electric field for dipole correction = 0.000000 -0.000000 0.001969 Ry/Bohr/e siesta: 13 -117976.8277 -117976.8805 -117976.9801 0.0128 -5.0278 Dipole moment in unit cell = -0.0000 0.0000 -7.1592 D Electric field for dipole correction = 0.000000 -0.000000 0.001979 Ry/Bohr/e siesta: 14 -117976.8259 -117976.8509 -117976.9504 0.0093 -5.0230 Dipole moment in unit cell = -0.0000 0.0000 -7.1853 D Electric field for dipole correction = 0.000000 -0.000000 0.001986 Ry/Bohr/e siesta: 15 -117976.8250 -117976.8231 -117976.9228 0.0093 -5.0193 Dipole moment in unit cell = -0.0000 0.0000 -7.1404 D Electric field for dipole correction = 0.000000 -0.000000 0.001974 Ry/Bohr/e siesta: 16 -117976.8237 -117976.8028 -117976.9025 0.0078 -5.0244 Dipole moment in unit cell = -0.0000 0.0000 -7.1061 D Electric field for dipole correction = 0.000000 -0.000000 0.001964 Ry/Bohr/e siesta: 17 -117976.8236 -117976.7998 -117976.8994 0.0068 -5.0292 Dipole moment in unit cell = -0.0000 0.0000 -7.0672 D Electric field for dipole correction = 0.000000 -0.000000 0.001953 Ry/Bohr/e siesta: 18 -117976.8238 -117976.7909 -117976.8905 0.0023 -5.0340 Dipole moment in unit cell = -0.0000 0.0000 -7.0687 D Electric field for dipole correction = 0.000000 -0.000000 0.001954 Ry/Bohr/e siesta: 19 -117976.8237 -117976.7954 -117976.8948 0.0026 -5.0331 Dipole moment in unit cell = -0.0000 0.0000 -7.0175 D Electric field for dipole correction = 0.000000 -0.000000 0.001940 Ry/Bohr/e siesta: 20 -117976.8238 -117976.7925 -117976.8919 0.0022 -5.0391 Dipole moment in unit cell = -0.0000 0.0000 -7.0427 D Electric field for dipole correction = 0.000000 -0.000000 0.001947 Ry/Bohr/e siesta: 21 -117976.8237 -117976.7854 -117976.8850 0.0022 -5.0361 Dipole moment in unit cell = -0.0000 0.0000 -7.0082 D Electric field for dipole correction = 0.000000 -0.000000 0.001937 Ry/Bohr/e siesta: 22 -117976.8238 -117976.7872 -117976.8867 0.0015 -5.0400 Dipole moment in unit cell = -0.0000 0.0000 -7.0248 D Electric field for dipole correction = 0.000000 -0.000000 0.001942 Ry/Bohr/e siesta: 23 -117976.8236 -117976.7864 -117976.8861 0.0020 -5.0373 Dipole moment in unit cell = -0.0000 0.0000 -7.0320 D Electric field for dipole correction = 0.000000 -0.000000 0.001944 Ry/Bohr/e siesta: 24 -117976.8237 -117976.7840 -117976.8837 0.0018 -5.0367 Dipole moment in unit cell = -0.0000 0.0000 -7.0053 D Electric field for dipole correction = 0.000000 -0.000000 0.001936 Ry/Bohr/e siesta: 25 -117976.8237 -117976.7930 -117976.8927 0.0014 -5.0399 Dipole moment in unit cell = -0.0000 0.0000 -7.0014 D Electric field for dipole correction = 0.000000 -0.000000 0.001935 Ry/Bohr/e siesta: 26 -117976.8237 -117976.7954 -117976.8952 0.0014 -5.0402 Dipole moment in unit cell = -0.0000 0.0000 -6.9996 D Electric field for dipole correction = 0.000000 -0.000000 0.001935 Ry/Bohr/e siesta: 27 -117976.8237 -117976.8052 -117976.9049 0.0008 -5.0399 Dipole moment in unit cell = -0.0000 0.0000 -6.9979 D Electric field for dipole correction = 0.000000 -0.000000 0.001934 Ry/Bohr/e siesta: 28 -117976.8236 -117976.8097 -117976.9095 0.0010 -5.0396 Dipole moment in unit cell = -0.0000 0.0000 -7.0023 D Electric field for dipole correction = 0.000000 -0.000000 0.001935 Ry/Bohr/e siesta: 29 -117976.8235 -117976.8092 -117976.9090 0.0013 -5.0390 Dipole moment in unit cell = -0.0000 0.0000 -6.9979 D Electric field for dipole correction = 0.000000 -0.000000 0.001934 Ry/Bohr/e siesta: 30 -117976.8236 -117976.8098 -117976.9096 0.0011 -5.0394 Dipole moment in unit cell = -0.0000 0.0000 -7.0019 D Electric field for dipole correction = 0.000000 -0.000000 0.001935 Ry/Bohr/e siesta: 31 -117976.8237 -117976.8126 -117976.9124 0.0006 -5.0388 Dipole moment in unit cell = -0.0000 0.0000 -7.0020 D Electric field for dipole correction = 0.000000 -0.000000 0.001935 Ry/Bohr/e siesta: 32 -117976.8236 -117976.8148 -117976.9146 0.0005 -5.0386 Dipole moment in unit cell = -0.0000 0.0000 -7.0025 D Electric field for dipole correction = 0.000000 -0.000000 0.001936 Ry/Bohr/e siesta: E_KS(eV) = -117976.8169 siesta: Atomic forces (eV/Ang): 1 -0.026408 0.148206 0.134570 2 -0.042841 -0.028639 0.109960 3 0.005342 0.044105 0.113818 4 0.372355 -0.020743 0.302012 5 0.004187 0.007174 0.126230 6 -0.013589 -0.079340 0.115067 7 0.017795 -0.033186 0.086883 8 0.001370 0.070257 0.089586 9 0.094470 0.186886 0.364863 10 0.141463 -0.153543 0.170116 11 -0.005090 0.085191 0.121763 12 -0.281498 -0.158132 0.409978 13 -0.091200 0.134338 0.129006 14 -0.192262 -0.100030 0.094020 15 -0.004147 0.009804 0.240903 16 0.240149 -0.128482 0.149616 17 0.075288 0.126248 0.149737 18 -0.154588 -0.016977 0.123214 19 -0.020748 -0.156887 0.054348 20 0.078218 -0.170357 0.159882 21 -0.015207 -0.095221 0.067300 22 0.086177 0.030277 -0.833403 23 0.031666 -0.019213 0.045078 24 -0.147367 0.074559 0.172423 25 0.004726 -0.000598 0.072105 26 0.021148 0.024869 0.064819 27 0.010994 -0.031333 0.125892 28 -0.034214 0.018983 0.107874 29 -0.017002 -0.019748 0.121578 30 0.003857 0.129428 0.110819 31 0.019703 0.020118 0.051159 32 0.109791 -0.021025 0.161839 33 -0.004496 0.025909 0.058966 34 -0.114569 -0.001689 0.769775 35 -0.009599 -0.003171 0.040020 36 -0.018596 0.043552 0.144476 37 0.006366 0.006103 0.088646 38 0.022885 0.023721 0.055800 39 -0.031496 0.119192 0.009340 40 0.079551 -0.053376 0.099093 41 0.025234 0.067238 0.084872 42 -0.100671 -0.022193 0.091672 43 -0.011551 -0.024005 0.068661 44 -0.014134 -0.121908 0.106198 45 -0.005939 -0.057085 0.069833 46 -0.069910 -0.071943 0.252277 47 0.012683 0.013994 0.079343 48 0.067906 -0.093089 0.273242 49 0.008571 0.019757 -0.003748 50 0.002341 -0.023924 -0.008358 51 0.002804 -0.048517 -0.368997 52 0.018275 -0.024557 -0.021039 53 -0.007260 0.033585 -0.026898 54 -0.018268 -0.032660 -0.008213 55 -0.002636 0.010412 -0.021479 56 -0.009296 -0.002062 0.014467 57 0.001137 0.015986 -0.044784 58 -0.042360 0.043576 -0.428248 59 -0.005078 0.021180 -0.021632 60 0.050507 0.062984 -0.442162 61 -0.011160 -0.003754 0.052283 62 -0.015655 -0.041808 0.007231 63 0.008034 0.001328 0.044168 64 0.019482 -0.034836 -0.015214 65 0.011853 0.000555 0.045019 66 0.005161 -0.032903 0.076216 67 0.002210 -0.016374 -0.084264 68 0.002691 0.025651 -0.102807 69 -0.008383 -0.016560 -0.070914 70 -0.009091 0.024213 -0.083340 71 0.009119 -0.011069 -0.053728 72 0.009470 0.026698 -0.069623 73 0.001372 0.006930 -0.037267 74 -0.000819 0.012993 -0.029015 75 0.001564 0.006614 -0.032126 76 0.003214 0.012645 -0.022936 77 0.001539 0.005834 -0.036704 78 0.002890 0.012593 -0.024071 79 0.002515 0.001259 0.000072 80 -0.000504 -0.005257 0.008182 81 -0.000672 -0.000001 -0.005092 82 0.001857 -0.004278 0.006223 83 0.001212 -0.000807 0.003959 84 0.000330 -0.007452 0.014407 85 0.000808 0.036234 0.090108 86 -0.001264 0.035709 0.084183 87 -0.002613 0.041601 0.096336 88 -0.001687 0.035140 0.087612 89 -0.000217 0.033590 0.096264 90 0.000049 0.033644 0.090658 91 0.000313 -0.019696 -0.095974 92 -0.000820 -0.016222 -0.106488 93 0.001028 -0.018684 -0.101131 94 0.001173 -0.018449 -0.105574 95 -0.002099 -0.019980 -0.104587 96 -0.001024 -0.012162 -0.103283 97 0.000305 0.021608 0.155139 98 0.000716 0.021434 0.158195 99 -0.000278 0.022261 0.155872 100 0.000695 0.022003 0.157927 101 0.000466 0.021142 0.155965 102 0.000297 0.021615 0.157399 103 0.002155 -0.016886 0.015671 104 0.002088 -0.018755 0.016537 105 -0.001146 -0.016643 0.013948 106 -0.000872 -0.018232 0.014393 107 -0.000535 -0.015118 0.015828 108 -0.000100 -0.017564 0.017521 109 -0.000182 -0.169617 -0.169695 110 0.000791 -0.169870 -0.170977 111 0.000063 -0.168820 -0.169726 112 -0.000270 -0.169125 -0.171002 113 -0.000945 -0.168018 -0.170781 114 -0.001469 -0.169873 -0.170879 115 -0.000688 0.069507 -0.203049 116 -0.001197 0.070657 -0.203220 117 -0.000432 0.069484 -0.201994 118 -0.000696 0.068403 -0.203993 119 0.000770 0.066861 -0.203663 120 0.000028 0.070279 -0.202866 121 -0.000113 0.066694 -0.342069 122 -0.000392 0.066615 -0.339381 123 0.000027 0.067639 -0.336542 124 0.000413 0.067552 -0.336110 125 -0.000038 0.066203 -0.349900 126 0.000212 0.065105 -0.350630 127 -0.000012 -0.030113 -0.205145 128 -0.000039 -0.030564 -0.207519 129 0.000033 -0.030944 -0.210082 130 0.000016 -0.030999 -0.209717 131 -0.000001 -0.028960 -0.196833 132 -0.000024 -0.028993 -0.195906 133 -0.219055 -0.103689 -0.497167 ---------------------------------------- Tot -0.082595 -0.580779 -1.041490 ---------------------------------------- Max 0.833403 Res 0.122083 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.833403 constrained Stress-tensor-Voigt (kbar): -22.40 -21.66 -14.70 0.03 -0.08 0.12 (Free)E + p*V (eV/cell) -117912.0999 Target enthalpy (eV/cell) -117976.9166 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 1.850 -0.028 1.641 1.896 1.658 -0.077 -0.141 -0.078 0.006 0.006 0.004 0.006 0.007 2 6.753 1.847 -0.028 1.646 1.905 1.646 -0.078 -0.139 -0.075 0.007 0.006 0.004 0.006 0.007 3 6.741 1.847 -0.026 1.639 1.908 1.631 -0.076 -0.138 -0.075 0.007 0.006 0.004 0.006 0.007 4 6.722 1.865 -0.032 1.662 1.806 1.666 -0.078 -0.118 -0.077 0.006 0.006 0.004 0.005 0.006 5 6.738 1.848 -0.026 1.628 1.913 1.633 -0.075 -0.137 -0.074 0.007 0.006 0.004 0.006 0.007 6 6.751 1.848 -0.028 1.624 1.897 1.672 -0.076 -0.138 -0.078 0.007 0.006 0.004 0.006 0.006 7 6.744 1.845 -0.026 1.624 1.911 1.651 -0.075 -0.138 -0.076 0.007 0.006 0.004 0.006 0.007 8 6.748 1.846 -0.027 1.627 1.908 1.652 -0.076 -0.138 -0.076 0.007 0.006 0.004 0.006 0.007 9 6.730 1.864 -0.033 1.648 1.816 1.681 -0.075 -0.120 -0.081 0.006 0.005 0.004 0.006 0.007 10 6.753 1.850 -0.028 1.656 1.898 1.645 -0.080 -0.141 -0.075 0.007 0.006 0.004 0.006 0.007 11 6.741 1.848 -0.026 1.648 1.905 1.624 -0.077 -0.137 -0.074 0.007 0.006 0.004 0.006 0.007 12 6.779 1.850 -0.037 1.743 1.742 1.744 -0.096 -0.097 -0.099 0.007 0.005 0.007 0.005 0.006 25 6.812 1.859 -0.043 1.758 1.765 1.753 -0.103 -0.111 -0.101 0.007 0.008 0.006 0.008 0.007 26 6.812 1.859 -0.043 1.758 1.764 1.755 -0.103 -0.111 -0.102 0.007 0.008 0.006 0.008 0.007 27 6.812 1.858 -0.043 1.761 1.764 1.750 -0.104 -0.111 -0.100 0.007 0.008 0.006 0.008 0.007 28 6.816 1.858 -0.043 1.758 1.769 1.755 -0.103 -0.112 -0.103 0.007 0.008 0.006 0.008 0.007 29 6.817 1.859 -0.043 1.763 1.768 1.752 -0.104 -0.112 -0.101 0.007 0.008 0.006 0.008 0.007 30 6.820 1.858 -0.044 1.764 1.762 1.762 -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 6.818 1.858 -0.043 1.763 1.760 1.761 -0.104 -0.109 -0.103 0.007 0.008 0.006 0.008 0.007 33 6.809 1.859 -0.042 1.756 1.763 1.752 -0.102 -0.111 -0.101 0.007 0.008 0.006 0.008 0.007 34 6.830 1.859 -0.046 1.769 1.767 1.766 -0.107 -0.109 -0.106 0.007 0.008 0.005 0.008 0.007 35 6.809 1.859 -0.043 1.756 1.763 1.753 -0.102 -0.111 -0.101 0.007 0.008 0.006 0.008 0.007 36 6.810 1.858 -0.042 1.754 1.764 1.754 -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 1.757 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 6.831 1.855 -0.043 1.773 1.762 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 1.757 1.766 -0.106 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 53 6.824 1.854 -0.042 1.768 1.759 1.767 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 54 6.824 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 55 6.825 1.856 -0.043 1.766 1.760 1.767 -0.105 -0.108 -0.105 0.007 0.008 0.006 0.008 0.007 56 6.826 1.856 -0.043 1.766 1.762 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 1.766 1.760 1.767 -0.105 -0.108 -0.105 0.007 0.008 0.006 0.008 0.007 58 6.834 1.855 -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 6.825 1.855 -0.043 1.766 1.762 1.766 -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 1.767 1.772 -0.107 -0.107 -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 1.767 -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 1.763 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 1.763 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 1.768 -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 1.747 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 11.122 0.306 0.258 1.952 1.974 1.960 1.975 1.946 0.011 0.010 0.011 0.010 0.011 0.231 0.234 0.232 14 11.121 0.300 0.261 1.955 1.974 1.958 1.974 1.946 0.011 0.009 0.011 0.009 0.011 0.231 0.236 0.234 15 11.135 0.316 0.252 1.955 1.975 1.963 1.976 1.951 0.010 0.009 0.011 0.009 0.010 0.235 0.234 0.230 16 11.134 0.310 0.255 1.954 1.975 1.962 1.974 1.953 0.010 0.009 0.011 0.009 0.011 0.230 0.235 0.235 17 11.138 0.314 0.254 1.955 1.974 1.962 1.976 1.954 0.010 0.009 0.011 0.009 0.010 0.235 0.235 0.231 18 11.150 0.321 0.252 1.962 1.978 1.965 1.973 1.964 0.009 0.007 0.009 0.008 0.009 0.217 0.235 0.241 19 11.120 0.301 0.261 1.949 1.974 1.960 1.973 1.949 0.011 0.010 0.011 0.010 0.012 0.232 0.235 0.232 20 11.155 0.326 0.249 1.967 1.976 1.966 1.975 1.961 0.009 0.008 0.009 0.008 0.009 0.231 0.236 0.225 21 11.122 0.303 0.260 1.949 1.974 1.960 1.973 1.951 0.011 0.009 0.011 0.010 0.011 0.232 0.235 0.232 22 11.194 0.278 0.311 1.973 1.972 1.961 1.975 1.971 0.007 0.008 0.007 0.006 0.007 0.244 0.245 0.227 23 11.113 0.297 0.263 1.949 1.974 1.959 1.973 1.946 0.012 0.010 0.012 0.010 0.012 0.230 0.235 0.231 24 11.145 0.323 0.249 1.960 1.975 1.964 1.976 1.950 0.010 0.009 0.010 0.008 0.010 0.232 0.235 0.234 37 11.162 0.326 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 11.160 0.322 0.246 1.972 1.979 1.971 1.979 1.971 0.006 0.005 0.007 0.005 0.007 0.233 0.226 0.232 39 11.149 0.295 0.261 1.972 1.979 1.970 1.979 1.971 0.006 0.005 0.006 0.005 0.007 0.230 0.230 0.234 40 11.161 0.324 0.244 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 11.159 0.322 0.245 1.972 1.979 1.971 1.979 1.972 0.006 0.005 0.007 0.005 0.007 0.230 0.226 0.233 42 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 43 11.160 0.323 0.244 1.973 1.978 1.970 1.978 1.972 0.006 0.006 0.008 0.006 0.007 0.232 0.224 0.234 44 11.164 0.326 0.243 1.974 1.978 1.971 1.978 1.972 0.006 0.005 0.007 0.006 0.006 0.232 0.225 0.234 45 11.160 0.323 0.245 1.972 1.978 1.971 1.978 1.973 0.006 0.006 0.007 0.006 0.006 0.231 0.224 0.234 46 11.139 0.285 0.263 1.973 1.978 1.970 1.978 1.973 0.006 0.005 0.007 0.005 0.006 0.231 0.226 0.233 47 11.161 0.326 0.243 1.973 1.978 1.971 1.978 1.972 0.006 0.006 0.007 0.006 0.007 0.231 0.224 0.234 48 11.151 0.297 0.259 1.973 1.978 1.970 1.979 1.972 0.006 0.005 0.007 0.005 0.006 0.232 0.229 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 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.232 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 11.166 0.319 0.245 1.975 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.229 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 11.157 0.313 0.247 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.225 0.232 67 11.171 0.336 0.235 1.975 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.228 0.230 68 11.171 0.337 0.235 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 11.172 0.338 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 0.230 70 11.171 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 71 11.170 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 0.227 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 0.231 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 0.245 1.975 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 0.245 1.975 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 0.005 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 0.201 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 2.381 1.488 0.010 0.140 0.289 0.157 0.022 0.052 0.030 0.024 0.043 0.050 0.047 0.031 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 3. Mean atomic displacement = 0.0367 * Maximum dynamic memory allocated = 1252 MB siesta: ============================== Begin CG move = 11 ============================== outcoor: Atomic coordinates (fractional): 0.48337709 0.42199575 0.37436240 1 1 O 0.48541708 0.92126030 0.37383672 1 2 O 0.98417444 0.17073866 0.37358452 1 3 O 0.99272397 0.66917432 0.37747770 1 4 O 0.65158642 0.17069996 0.37362745 1 5 O 0.65329365 0.67184831 0.37490037 1 6 O 0.81842232 0.42110094 0.37322717 1 7 O 0.81837780 0.92168854 0.37315179 1 8 O 0.15340808 0.42434328 0.37717952 1 9 O 0.14965019 0.92045977 0.37465069 1 10 O 0.31759592 0.16983982 0.37376718 1 11 O 0.31381892 0.66919301 0.37803452 1 12 O 0.65084779 0.33804085 0.36457108 2 13 Zn 0.65162793 0.83781406 0.36415493 2 14 Zn 0.98538654 0.33765783 0.36508427 2 15 Zn 0.98434170 0.83623467 0.36427035 2 16 Zn 0.31751474 0.33691322 0.36422641 2 17 Zn 0.31712101 0.84085565 0.36427760 2 18 Zn 0.48468007 0.08772126 0.36403181 2 19 Zn 0.48943490 0.58822138 0.36403659 2 20 Zn 0.15071264 0.08727081 0.36415893 2 21 Zn 0.14056760 0.57968012 0.35838019 2 22 Zn 0.81784124 0.08793343 0.36404507 2 23 Zn 0.81923594 0.58893799 0.36471961 2 24 Zn 0.65069360 0.32942634 0.32159375 1 25 O 0.65084222 0.82844884 0.32151032 1 26 O 0.98558514 0.33011964 0.32204287 1 27 O 0.98479608 0.82819315 0.32176461 1 28 O 0.31737686 0.32967527 0.32166473 1 29 O 0.31753099 0.82740324 0.32221014 1 30 O 0.48413312 0.08066289 0.32101829 1 31 O 0.48378145 0.58168257 0.32159469 1 32 O 0.15140316 0.08041830 0.32120697 1 33 O 0.15112106 0.58093267 0.31741223 1 34 O 0.81765887 0.08081035 0.32108690 1 35 O 0.81848199 0.58138976 0.32163522 1 36 O 0.81788839 0.41265392 0.30922756 2 37 Zn 0.81789764 0.91268358 0.30918282 2 38 Zn 0.15104128 0.41013334 0.30785142 2 39 Zn 0.15141756 0.91239337 0.30903094 2 40 Zn 0.48442377 0.41294041 0.30904903 2 41 Zn 0.48385552 0.91253927 0.30914195 2 42 Zn 0.65094919 0.16299361 0.30772351 2 43 Zn 0.65152906 0.66227518 0.30767290 2 44 Zn 0.31771576 0.16304751 0.30772109 2 45 Zn 0.32158986 0.66452622 0.30671886 2 46 Zn 0.98449733 0.16330000 0.30795842 2 47 Zn 0.98096695 0.66436705 0.30687928 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 0.23227812 0.62624211 0.40995039 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 -8.3511 D Electric field for dipole correction = 0.000000 -0.000000 0.002308 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117977.7590 -117975.8836 -117975.9833 0.7859 -5.1421 Dipole moment in unit cell = 0.0000 -0.0000 22.2019 D Electric field for dipole correction = -0.000000 0.000000 -0.006137 Ry/Bohr/e siesta: 2 -118074.4471 -117969.3939 -117969.4475 1.7840 -1.6315 Dipole moment in unit cell = -0.0000 0.0000 -7.2091 D Electric field for dipole correction = 0.000000 -0.000000 0.001993 Ry/Bohr/e siesta: 3 -117977.1625 -117975.9145 -117976.0717 0.3743 -5.1090 Dipole moment in unit cell = -0.0000 0.0000 -6.3521 D Electric field for dipole correction = 0.000000 -0.000000 0.001756 Ry/Bohr/e siesta: 4 -117977.2059 -117975.9233 -117976.0017 0.3460 -5.0857 Dipole moment in unit cell = -0.0000 0.0000 -6.8672 D Electric field for dipole correction = 0.000000 -0.000000 0.001898 Ry/Bohr/e siesta: 5 -117977.0724 -117975.9314 -117976.0373 0.0936 -5.0949 Dipole moment in unit cell = -0.0000 0.0000 -7.0163 D Electric field for dipole correction = 0.000000 -0.000000 0.001939 Ry/Bohr/e siesta: 6 -117977.0723 -117975.9416 -117976.0514 0.0702 -5.0925 Dipole moment in unit cell = -0.0000 0.0000 -7.2447 D Electric field for dipole correction = 0.000000 -0.000000 0.002002 Ry/Bohr/e siesta: 7 -117977.0652 -117976.0039 -117976.1048 0.1484 -5.0605 Dipole moment in unit cell = -0.0000 0.0000 -7.2092 D Electric field for dipole correction = 0.000000 -0.000000 0.001993 Ry/Bohr/e siesta: 8 -117977.0413 -117976.0412 -117976.1328 0.0522 -5.0406 Dipole moment in unit cell = -0.0000 0.0000 -7.1808 D Electric field for dipole correction = 0.000000 -0.000000 0.001985 Ry/Bohr/e siesta: 9 -117977.0382 -117976.0550 -117976.1566 0.0466 -5.0426 Dipole moment in unit cell = -0.0000 0.0000 -7.3195 D Electric field for dipole correction = 0.000000 -0.000000 0.002023 Ry/Bohr/e siesta: 10 -117977.0307 -117976.1859 -117976.2883 0.0508 -5.0059 Dipole moment in unit cell = -0.0000 0.0000 -7.4494 D Electric field for dipole correction = 0.000000 -0.000000 0.002059 Ry/Bohr/e siesta: 11 -117977.0370 -117976.2638 -117976.3657 0.0597 -4.9969 Dipole moment in unit cell = -0.0000 0.0000 -7.4352 D Electric field for dipole correction = 0.000000 -0.000000 0.002055 Ry/Bohr/e siesta: 12 -117977.0340 -117976.4263 -117976.5208 0.0620 -4.9755 Dipole moment in unit cell = -0.0000 0.0000 -7.3747 D Electric field for dipole correction = 0.000000 -0.000000 0.002038 Ry/Bohr/e siesta: 13 -117977.0332 -117976.4921 -117976.5940 0.1051 -4.9771 Dipole moment in unit cell = -0.0000 0.0000 -7.2986 D Electric field for dipole correction = 0.000000 -0.000000 0.002017 Ry/Bohr/e siesta: 14 -117977.0287 -117976.5713 -117976.6751 0.0328 -5.0010 Dipole moment in unit cell = -0.0000 0.0000 -7.0679 D Electric field for dipole correction = 0.000000 -0.000000 0.001954 Ry/Bohr/e siesta: 15 -117977.0303 -117976.7281 -117976.8279 0.0147 -5.0378 Dipole moment in unit cell = -0.0000 0.0000 -7.0508 D Electric field for dipole correction = 0.000000 -0.000000 0.001949 Ry/Bohr/e siesta: 16 -117977.0289 -117976.7435 -117976.8413 0.0109 -5.0390 Dipole moment in unit cell = -0.0000 0.0000 -7.0662 D Electric field for dipole correction = 0.000000 -0.000000 0.001953 Ry/Bohr/e siesta: 17 -117977.0278 -117976.8280 -117976.9263 0.0131 -5.0383 Dipole moment in unit cell = -0.0000 0.0000 -7.0720 D Electric field for dipole correction = 0.000000 -0.000000 0.001955 Ry/Bohr/e siesta: 18 -117977.0276 -117976.8374 -117976.9357 0.0110 -5.0379 Dipole moment in unit cell = -0.0000 0.0000 -7.0739 D Electric field for dipole correction = 0.000000 -0.000000 0.001955 Ry/Bohr/e siesta: 19 -117977.0260 -117976.8930 -117976.9912 0.0146 -5.0373 Dipole moment in unit cell = -0.0000 0.0000 -7.0713 D Electric field for dipole correction = 0.000000 -0.000000 0.001955 Ry/Bohr/e siesta: 20 -117977.0261 -117976.9327 -117977.0311 0.0070 -5.0374 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: 21 -117977.0253 -117976.9790 -117977.0769 0.0085 -5.0312 Dipole moment in unit cell = -0.0000 0.0000 -7.1002 D Electric field for dipole correction = 0.000000 -0.000000 0.001962 Ry/Bohr/e siesta: 22 -117977.0251 -117976.9820 -117977.0802 0.0076 -5.0326 Dipole moment in unit cell = -0.0000 0.0000 -7.0669 D Electric field for dipole correction = 0.000000 -0.000000 0.001953 Ry/Bohr/e siesta: 23 -117977.0245 -117976.9852 -117977.0835 0.0036 -5.0417 Dipole moment in unit cell = -0.0000 0.0000 -7.0830 D Electric field for dipole correction = 0.000000 -0.000000 0.001958 Ry/Bohr/e siesta: 24 -117977.0244 -117976.9871 -117977.0857 0.0034 -5.0397 Dipole moment in unit cell = -0.0000 0.0000 -7.0708 D Electric field for dipole correction = 0.000000 -0.000000 0.001954 Ry/Bohr/e siesta: 25 -117977.0244 -117977.0012 -117977.0998 0.0026 -5.0423 Dipole moment in unit cell = -0.0000 0.0000 -7.0711 D Electric field for dipole correction = 0.000000 -0.000000 0.001954 Ry/Bohr/e siesta: 26 -117977.0244 -117977.0014 -117977.1001 0.0014 -5.0423 Dipole moment in unit cell = -0.0000 0.0000 -7.0665 D Electric field for dipole correction = 0.000000 -0.000000 0.001953 Ry/Bohr/e siesta: 27 -117977.0245 -117977.0035 -117977.1021 0.0014 -5.0430 Dipole moment in unit cell = -0.0000 0.0000 -7.0662 D Electric field for dipole correction = 0.000000 -0.000000 0.001953 Ry/Bohr/e siesta: 28 -117977.0245 -117977.0023 -117977.1009 0.0016 -5.0431 Dipole moment in unit cell = -0.0000 0.0000 -7.0714 D Electric field for dipole correction = 0.000000 -0.000000 0.001955 Ry/Bohr/e siesta: 29 -117977.0245 -117977.0052 -117977.1039 0.0010 -5.0425 Dipole moment in unit cell = -0.0000 0.0000 -7.0700 D Electric field for dipole correction = 0.000000 -0.000000 0.001954 Ry/Bohr/e siesta: 30 -117977.0244 -117977.0086 -117977.1071 0.0011 -5.0427 Dipole moment in unit cell = -0.0000 0.0000 -7.0607 D Electric field for dipole correction = 0.000000 -0.000000 0.001952 Ry/Bohr/e siesta: 31 -117977.0244 -117977.0119 -117977.1104 0.0009 -5.0440 Dipole moment in unit cell = -0.0000 0.0000 -7.0592 D Electric field for dipole correction = 0.000000 -0.000000 0.001951 Ry/Bohr/e siesta: 32 -117977.0244 -117977.0162 -117977.1148 0.0008 -5.0441 Dipole moment in unit cell = -0.0000 0.0000 -7.0566 D Electric field for dipole correction = 0.000000 -0.000000 0.001950 Ry/Bohr/e siesta: 33 -117977.0245 -117977.0255 -117977.1241 0.0006 -5.0443 Dipole moment in unit cell = -0.0000 0.0000 -7.0563 D Electric field for dipole correction = 0.000000 -0.000000 0.001950 Ry/Bohr/e siesta: 34 -117977.0245 -117977.0253 -117977.1239 0.0004 -5.0444 Dipole moment in unit cell = -0.0000 0.0000 -7.0550 D Electric field for dipole correction = 0.000000 -0.000000 0.001950 Ry/Bohr/e siesta: E_KS(eV) = -117977.0270 siesta: Atomic forces (eV/Ang): 1 -0.034165 -0.036363 0.021142 2 -0.084784 -0.120975 0.013613 3 0.069334 -0.036510 0.082713 4 0.491197 -0.140195 0.037220 5 -0.061491 0.046711 0.043286 6 -0.108253 0.002740 0.003323 7 -0.038530 0.044747 0.099498 8 -0.009247 -0.165320 0.023340 9 0.110374 0.424512 0.103144 10 0.062661 -0.027492 0.027701 11 0.003447 0.069586 0.020733 12 -0.329717 -0.294664 0.353810 13 -0.085348 -0.052277 0.267409 14 -0.037180 -0.041252 0.176745 15 0.099584 0.045224 0.389719 16 0.049030 -0.011151 0.308976 17 0.008702 0.100485 0.273794 18 0.110661 0.049687 0.071145 19 -0.007854 0.002359 0.108860 20 0.202487 -0.171068 -0.033987 21 0.017138 -0.069834 0.149642 22 -0.210830 -0.064388 -0.209779 23 -0.004715 0.026296 0.070384 24 0.058697 0.010498 0.458302 25 0.003106 -0.005488 0.047751 26 -0.008042 -0.000432 0.029463 27 0.056670 0.027381 0.069403 28 0.020904 -0.022713 0.087086 29 -0.074031 0.056850 0.073608 30 -0.016375 -0.031298 0.056813 31 0.014052 0.009314 0.058014 32 -0.051794 0.032039 0.152645 33 -0.018892 -0.011392 0.052234 34 0.105651 0.057786 0.679739 35 0.006969 0.024079 0.026134 36 0.037188 0.030569 0.129882 37 0.015393 -0.001593 0.112233 38 -0.025152 0.008232 0.052804 39 0.007233 -0.044189 0.118019 40 -0.048361 0.051700 0.110840 41 -0.002794 -0.050442 0.118211 42 0.068068 0.013311 0.073973 43 0.002944 0.016701 0.062302 44 -0.005822 0.052676 0.089720 45 -0.001307 -0.012924 0.078327 46 -0.059404 -0.078604 0.341041 47 -0.005119 0.001276 0.117871 48 -0.049154 -0.014912 0.282456 49 0.021521 0.027882 0.081105 50 0.011158 -0.032656 0.038449 51 0.004490 -0.044623 -0.536658 52 0.021793 -0.038113 0.037269 53 -0.020715 0.042555 0.024005 54 -0.031545 -0.043826 0.050237 55 -0.004334 0.015094 0.027680 56 -0.008673 -0.015623 0.088744 57 0.009240 0.031488 0.021845 58 -0.045081 0.042348 -0.437369 59 -0.011821 0.033210 0.033777 60 0.050056 0.059587 -0.395002 61 -0.014816 -0.005357 0.049845 62 -0.026640 -0.043136 -0.017933 63 0.013342 0.001594 0.038875 64 0.034745 -0.036343 -0.041195 65 0.010133 0.001171 0.038089 66 0.001940 -0.009914 0.051192 67 0.029099 -0.037717 -0.113645 68 0.006847 0.041408 -0.129510 69 -0.037321 -0.037372 -0.104102 70 -0.015898 0.036915 -0.099876 71 0.011261 -0.021869 -0.062071 72 0.011958 0.031140 -0.068465 73 0.002447 0.006940 -0.034390 74 0.001426 0.012592 -0.021981 75 0.000225 0.006040 -0.028308 76 0.000086 0.012564 -0.014359 77 0.001757 0.005035 -0.031010 78 0.003763 0.010087 -0.006120 79 -0.000847 0.004627 0.012064 80 -0.001918 -0.008621 0.015658 81 0.003146 0.003505 0.006142 82 0.003854 -0.006914 0.012411 83 0.000723 0.001424 0.009715 84 -0.000367 -0.008806 0.019026 85 -0.000483 0.034024 0.087360 86 -0.004355 0.038102 0.078470 87 -0.001775 0.039217 0.093397 88 0.000899 0.037334 0.080719 89 0.000250 0.032680 0.094531 90 0.000484 0.034942 0.087573 91 0.000025 -0.021758 -0.104468 92 -0.001331 -0.015327 -0.109854 93 -0.000832 -0.018701 -0.104882 94 0.000560 -0.017205 -0.107485 95 0.000020 -0.020345 -0.108859 96 0.000131 -0.011144 -0.105802 97 0.000097 0.022222 0.156630 98 0.000127 0.020821 0.160293 99 0.000104 0.022861 0.157025 100 0.001359 0.021362 0.159941 101 0.000345 0.021437 0.156540 102 0.000180 0.021106 0.158598 103 0.002518 -0.016975 0.017127 104 0.002269 -0.019142 0.017190 105 -0.001617 -0.016710 0.015548 106 -0.001133 -0.018587 0.015179 107 -0.000455 -0.014881 0.018160 108 0.000025 -0.017804 0.018511 109 0.000153 -0.169465 -0.169730 110 0.001114 -0.169273 -0.171364 111 -0.000075 -0.168701 -0.169879 112 -0.000291 -0.168366 -0.171920 113 -0.001167 -0.167866 -0.170713 114 -0.001764 -0.169332 -0.171187 115 -0.001053 0.068830 -0.203358 116 -0.001416 0.070828 -0.203415 117 -0.000354 0.068854 -0.201981 118 -0.000646 0.068446 -0.203986 119 0.001057 0.066259 -0.204077 120 0.000189 0.070414 -0.203151 121 -0.000230 0.066766 -0.342031 122 -0.000479 0.066458 -0.339240 123 0.000084 0.067714 -0.336528 124 0.000490 0.067388 -0.335982 125 -0.000001 0.066322 -0.349761 126 0.000212 0.064916 -0.350430 127 -0.000024 -0.030118 -0.205335 128 -0.000050 -0.030558 -0.207720 129 0.000035 -0.030950 -0.210273 130 0.000032 -0.031004 -0.209915 131 0.000005 -0.028950 -0.197020 132 -0.000027 -0.028979 -0.196122 133 -0.535588 -0.265829 -0.785907 ---------------------------------------- Tot -0.264226 -0.773068 -0.984144 ---------------------------------------- Max 0.785907 Res 0.125942 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.785907 constrained Stress-tensor-Voigt (kbar): -20.74 -20.25 -13.76 0.19 0.06 0.34 (Free)E + p*V (eV/cell) -117916.7393 Target enthalpy (eV/cell) -117977.1256 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 1.852 -0.028 1.638 1.894 1.658 -0.076 -0.141 -0.079 0.006 0.006 0.004 0.006 0.006 2 6.746 1.849 -0.027 1.642 1.900 1.644 -0.077 -0.138 -0.075 0.006 0.006 0.004 0.006 0.006 3 6.737 1.848 -0.026 1.637 1.907 1.628 -0.075 -0.137 -0.075 0.007 0.006 0.004 0.006 0.007 4 6.697 1.871 -0.031 1.665 1.764 1.662 -0.077 -0.107 -0.077 0.006 0.006 0.005 0.005 0.006 5 6.730 1.850 -0.025 1.626 1.907 1.629 -0.075 -0.136 -0.074 0.007 0.006 0.004 0.006 0.007 6 6.747 1.850 -0.028 1.622 1.895 1.669 -0.076 -0.138 -0.077 0.007 0.006 0.004 0.006 0.006 7 6.742 1.846 -0.026 1.624 1.910 1.649 -0.076 -0.138 -0.075 0.007 0.006 0.004 0.006 0.007 8 6.738 1.848 -0.026 1.623 1.900 1.650 -0.075 -0.136 -0.076 0.007 0.006 0.004 0.006 0.007 9 6.706 1.871 -0.032 1.644 1.775 1.684 -0.074 -0.110 -0.079 0.005 0.005 0.005 0.006 0.007 10 6.748 1.852 -0.028 1.654 1.893 1.642 -0.079 -0.141 -0.075 0.006 0.006 0.004 0.006 0.006 11 6.733 1.849 -0.026 1.646 1.899 1.621 -0.076 -0.136 -0.074 0.007 0.006 0.004 0.006 0.007 12 6.783 1.849 -0.037 1.747 1.733 1.754 -0.096 -0.097 -0.100 0.007 0.005 0.007 0.005 0.006 25 6.809 1.859 -0.043 1.757 1.763 1.752 -0.102 -0.111 -0.100 0.007 0.008 0.006 0.008 0.007 26 6.809 1.859 -0.043 1.758 1.759 1.754 -0.103 -0.110 -0.101 0.007 0.008 0.006 0.008 0.007 27 6.806 1.858 -0.042 1.759 1.759 1.748 -0.103 -0.109 -0.099 0.007 0.008 0.006 0.008 0.007 28 6.814 1.858 -0.043 1.758 1.765 1.756 -0.103 -0.110 -0.103 0.007 0.008 0.006 0.008 0.007 29 6.812 1.858 -0.043 1.762 1.762 1.751 -0.104 -0.110 -0.100 0.007 0.008 0.006 0.008 0.007 30 6.818 1.858 -0.043 1.764 1.760 1.761 -0.104 -0.109 -0.104 0.007 0.008 0.006 0.008 0.007 31 6.809 1.859 -0.043 1.757 1.762 1.752 -0.102 -0.111 -0.101 0.007 0.008 0.006 0.008 0.007 32 6.815 1.858 -0.043 1.762 1.758 1.760 -0.104 -0.109 -0.102 0.007 0.008 0.006 0.008 0.007 33 6.808 1.859 -0.042 1.756 1.761 1.752 -0.101 -0.110 -0.101 0.007 0.008 0.006 0.008 0.007 34 6.833 1.861 -0.047 1.776 1.756 1.772 -0.109 -0.106 -0.107 0.007 0.009 0.006 0.008 0.007 35 6.808 1.859 -0.043 1.756 1.760 1.753 -0.102 -0.111 -0.101 0.007 0.008 0.006 0.008 0.007 36 6.807 1.858 -0.042 1.754 1.761 1.754 -0.102 -0.109 -0.101 0.007 0.008 0.006 0.008 0.006 49 6.822 1.854 -0.042 1.767 1.757 1.766 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 50 6.822 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 6.836 1.855 -0.044 1.776 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 6.824 1.854 -0.042 1.768 1.758 1.767 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 54 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 55 6.824 1.856 -0.043 1.766 1.760 1.767 -0.105 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 56 6.825 1.856 -0.043 1.766 1.762 1.766 -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 1.760 1.767 -0.105 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 58 6.835 1.855 -0.044 1.771 1.766 1.773 -0.107 -0.107 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.825 1.855 -0.043 1.766 1.762 1.766 -0.105 -0.108 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.836 1.855 -0.044 1.771 1.766 1.774 -0.108 -0.107 -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 1.763 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 1.765 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 1.765 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 1.766 1.747 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 1.787 -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 1.736 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 11.126 0.313 0.254 1.952 1.974 1.961 1.975 1.947 0.011 0.010 0.011 0.010 0.011 0.231 0.233 0.232 14 11.130 0.309 0.256 1.956 1.973 1.959 1.974 1.948 0.011 0.010 0.011 0.010 0.011 0.232 0.236 0.235 15 11.142 0.326 0.248 1.955 1.975 1.964 1.977 1.951 0.010 0.009 0.011 0.009 0.010 0.235 0.234 0.229 16 11.147 0.324 0.249 1.955 1.975 1.964 1.974 1.955 0.010 0.009 0.011 0.009 0.010 0.231 0.235 0.237 17 11.150 0.327 0.248 1.957 1.973 1.964 1.976 1.955 0.010 0.009 0.011 0.008 0.010 0.237 0.236 0.231 18 11.151 0.322 0.251 1.961 1.978 1.966 1.973 1.965 0.009 0.007 0.009 0.008 0.009 0.217 0.235 0.241 19 11.125 0.307 0.258 1.949 1.973 1.960 1.973 1.950 0.011 0.010 0.012 0.010 0.012 0.233 0.235 0.232 20 11.157 0.329 0.247 1.968 1.976 1.967 1.975 1.961 0.009 0.008 0.009 0.008 0.009 0.231 0.236 0.225 21 11.127 0.310 0.256 1.949 1.974 1.961 1.973 1.952 0.011 0.010 0.011 0.010 0.011 0.232 0.235 0.232 22 11.205 0.305 0.298 1.976 1.972 1.960 1.975 1.975 0.007 0.008 0.007 0.007 0.006 0.245 0.238 0.226 23 11.115 0.299 0.262 1.948 1.973 1.959 1.973 1.947 0.012 0.010 0.012 0.010 0.012 0.231 0.235 0.232 24 11.155 0.337 0.242 1.962 1.975 1.966 1.976 1.951 0.010 0.009 0.010 0.008 0.010 0.231 0.234 0.234 37 11.169 0.338 0.237 1.973 1.979 1.972 1.979 1.972 0.006 0.005 0.007 0.005 0.007 0.231 0.225 0.234 38 11.163 0.328 0.242 1.972 1.979 1.971 1.979 1.972 0.006 0.005 0.007 0.005 0.007 0.232 0.226 0.231 39 11.153 0.296 0.260 1.973 1.979 1.969 1.979 1.972 0.006 0.005 0.006 0.005 0.006 0.229 0.231 0.235 40 11.166 0.332 0.240 1.973 1.979 1.971 1.979 1.973 0.006 0.005 0.007 0.005 0.007 0.233 0.226 0.231 41 11.165 0.330 0.241 1.973 1.979 1.971 1.979 1.972 0.006 0.005 0.007 0.005 0.007 0.230 0.226 0.234 42 11.165 0.329 0.241 1.973 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 11.163 0.330 0.241 1.973 1.978 1.970 1.978 1.973 0.006 0.006 0.008 0.006 0.007 0.232 0.224 0.233 44 11.169 0.334 0.239 1.975 1.978 1.972 1.978 1.972 0.006 0.005 0.007 0.006 0.006 0.232 0.225 0.234 45 11.164 0.330 0.240 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 46 11.148 0.297 0.257 1.974 1.979 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 0.334 0.238 1.973 1.978 1.971 1.978 1.973 0.006 0.006 0.007 0.006 0.006 0.232 0.224 0.234 48 11.154 0.298 0.259 1.974 1.979 1.970 1.979 1.973 0.006 0.005 0.006 0.005 0.006 0.232 0.230 0.232 61 11.166 0.322 0.242 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 11.168 0.321 0.243 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 11.166 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 0.233 64 11.167 0.320 0.244 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 65 11.167 0.323 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 0.233 66 11.155 0.311 0.247 1.976 1.979 1.974 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.230 0.224 0.231 67 11.171 0.336 0.235 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 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 0.230 0.229 0.231 69 11.172 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 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.230 0.228 0.231 71 11.170 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 72 11.171 0.338 0.233 1.976 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.230 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 0.320 0.245 1.975 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 0.245 1.975 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 0.005 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 0.201 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 2.352 1.431 0.010 0.151 0.280 0.167 0.023 0.055 0.031 0.027 0.042 0.052 0.045 0.036 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1256 MB siesta: ============================== Begin CG move = 12 ============================== outcoor: Atomic coordinates (fractional): 0.48320830 0.42343841 0.37531382 1 1 O 0.48490689 0.92124082 0.37462838 1 2 O 0.98409328 0.17115445 0.37414398 1 3 O 0.99730387 0.66815118 0.37938584 1 4 O 0.65185938 0.17081389 0.37418838 1 5 O 0.65387118 0.67159051 0.37588056 1 6 O 0.81889919 0.42110269 0.37375778 1 7 O 0.81887141 0.92224041 0.37367364 1 8 O 0.15412596 0.42629112 0.37925030 1 9 O 0.15019160 0.91985599 0.37573558 1 10 O 0.31750653 0.17013633 0.37435723 1 11 O 0.31349154 0.66942103 0.37864195 1 12 O 0.65050539 0.33894099 0.36495092 2 13 Zn 0.65094335 0.83763495 0.36435753 2 14 Zn 0.98581716 0.33800418 0.36578652 2 15 Zn 0.98553788 0.83508818 0.36462926 2 16 Zn 0.31757023 0.33764998 0.36457953 2 17 Zn 0.31608109 0.83906695 0.36493101 2 18 Zn 0.48461291 0.08712927 0.36420284 2 19 Zn 0.48843507 0.58883437 0.36471709 2 20 Zn 0.15055300 0.08680608 0.36438155 2 21 Zn 0.14198378 0.57912987 0.35723556 2 22 Zn 0.81808174 0.08793134 0.36420133 2 23 Zn 0.81942545 0.58953852 0.36528244 2 24 Zn 0.65058380 0.32958935 0.32191198 1 25 O 0.65087992 0.82839870 0.32175998 1 26 O 0.98595291 0.33025629 0.32256387 1 27 O 0.98474091 0.82805711 0.32215843 1 28 O 0.31730278 0.32974507 0.32205022 1 29 O 0.31751201 0.82784389 0.32272280 1 30 O 0.48414308 0.08055361 0.32122493 1 31 O 0.48458641 0.58154936 0.32207330 1 32 O 0.15145335 0.08027492 0.32147430 1 33 O 0.15003262 0.58063248 0.31706556 1 34 O 0.81763583 0.08073912 0.32128750 1 35 O 0.81854435 0.58163465 0.32216801 1 36 O 0.81803314 0.41268296 0.30935159 2 37 Zn 0.81813040 0.91269789 0.30925685 2 38 Zn 0.15085561 0.40977373 0.30736354 2 39 Zn 0.15195560 0.91195226 0.30908464 2 40 Zn 0.48449776 0.41334004 0.30909404 2 41 Zn 0.48311967 0.91229797 0.30923151 2 42 Zn 0.65085106 0.16295566 0.30780885 2 43 Zn 0.65165398 0.66153353 0.30778830 2 44 Zn 0.31767609 0.16291742 0.30780267 2 45 Zn 0.32278173 0.66488788 0.30669404 2 46 Zn 0.98462189 0.16355733 0.30807343 2 47 Zn 0.98009749 0.66449178 0.30679028 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 0.22692500 0.62365106 0.40974582 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 -8.4112 D Electric field for dipole correction = 0.000000 -0.000000 0.002325 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117977.8774 -117975.9810 -117976.0796 0.7243 -5.1642 Dipole moment in unit cell = 0.0000 -0.0000 19.3645 D Electric field for dipole correction = -0.000000 0.000000 -0.005352 Ry/Bohr/e siesta: 2 -118057.0854 -117970.5682 -117970.6264 1.7250 -1.9049 Dipole moment in unit cell = -0.0000 0.0000 -6.7275 D Electric field for dipole correction = 0.000000 -0.000000 0.001859 Ry/Bohr/e siesta: 3 -117977.2108 -117976.0560 -117976.1973 0.0691 -5.1225 Dipole moment in unit cell = -0.0000 0.0000 -7.1435 D Electric field for dipole correction = 0.000000 -0.000000 0.001974 Ry/Bohr/e siesta: 4 -117977.2442 -117976.0588 -117976.1722 0.2827 -5.1114 Dipole moment in unit cell = -0.0000 0.0000 -6.9225 D Electric field for dipole correction = 0.000000 -0.000000 0.001913 Ry/Bohr/e siesta: 5 -117977.1940 -117976.0708 -117976.1542 0.0564 -5.1054 Dipole moment in unit cell = -0.0000 0.0000 -6.9536 D Electric field for dipole correction = 0.000000 -0.000000 0.001922 Ry/Bohr/e siesta: 6 -117977.1764 -117976.1000 -117976.2043 0.0447 -5.0890 Dipole moment in unit cell = -0.0000 0.0000 -7.0902 D Electric field for dipole correction = 0.000000 -0.000000 0.001960 Ry/Bohr/e siesta: 7 -117977.1620 -117976.1534 -117976.2599 0.0458 -5.0649 Dipole moment in unit cell = -0.0000 0.0000 -7.2177 D Electric field for dipole correction = 0.000000 -0.000000 0.001995 Ry/Bohr/e siesta: 8 -117977.1667 -117976.1880 -117976.2908 0.0816 -5.0580 Dipole moment in unit cell = -0.0000 0.0000 -7.3751 D Electric field for dipole correction = 0.000000 -0.000000 0.002038 Ry/Bohr/e siesta: 9 -117977.1641 -117976.3063 -117976.3996 0.1052 -5.0285 Dipole moment in unit cell = -0.0000 0.0000 -7.3660 D Electric field for dipole correction = 0.000000 -0.000000 0.002036 Ry/Bohr/e siesta: 10 -117977.1506 -117976.4462 -117976.5346 0.0490 -5.0102 Dipole moment in unit cell = -0.0000 0.0000 -7.3685 D Electric field for dipole correction = 0.000000 -0.000000 0.002037 Ry/Bohr/e siesta: 11 -117977.1527 -117976.5352 -117976.6285 0.0473 -5.0106 Dipole moment in unit cell = -0.0000 0.0000 -7.3413 D Electric field for dipole correction = 0.000000 -0.000000 0.002029 Ry/Bohr/e siesta: 12 -117977.1497 -117976.6720 -117976.7640 0.0263 -5.0021 Dipole moment in unit cell = -0.0000 0.0000 -7.2452 D Electric field for dipole correction = 0.000000 -0.000000 0.002003 Ry/Bohr/e siesta: 13 -117977.1471 -117976.7552 -117976.8509 0.0178 -5.0185 Dipole moment in unit cell = -0.0000 0.0000 -7.0478 D Electric field for dipole correction = 0.000000 -0.000000 0.001948 Ry/Bohr/e siesta: 14 -117977.1489 -117976.9038 -117976.9999 0.0206 -5.0503 Dipole moment in unit cell = -0.0000 0.0000 -7.0349 D Electric field for dipole correction = 0.000000 -0.000000 0.001944 Ry/Bohr/e siesta: 15 -117977.1480 -117976.9125 -117977.0070 0.0146 -5.0515 Dipole moment in unit cell = -0.0000 0.0000 -7.0512 D Electric field for dipole correction = 0.000000 -0.000000 0.001949 Ry/Bohr/e siesta: 16 -117977.1456 -117976.9864 -117977.0814 0.0133 -5.0495 Dipole moment in unit cell = -0.0000 0.0000 -7.0652 D Electric field for dipole correction = 0.000000 -0.000000 0.001953 Ry/Bohr/e siesta: 17 -117977.1451 -117976.9922 -117977.0876 0.0109 -5.0483 Dipole moment in unit cell = -0.0000 0.0000 -7.0570 D Electric field for dipole correction = 0.000000 -0.000000 0.001951 Ry/Bohr/e siesta: 18 -117977.1437 -117977.0473 -117977.1424 0.0058 -5.0481 Dipole moment in unit cell = -0.0000 0.0000 -7.0646 D Electric field for dipole correction = 0.000000 -0.000000 0.001953 Ry/Bohr/e siesta: 19 -117977.1436 -117977.0499 -117977.1456 0.0060 -5.0481 Dipole moment in unit cell = -0.0000 0.0000 -7.0898 D Electric field for dipole correction = 0.000000 -0.000000 0.001960 Ry/Bohr/e siesta: 20 -117977.1426 -117977.1021 -117977.1975 0.0043 -5.0443 Dipole moment in unit cell = -0.0000 0.0000 -7.0868 D Electric field for dipole correction = 0.000000 -0.000000 0.001959 Ry/Bohr/e siesta: 21 -117977.1423 -117977.1023 -117977.1979 0.0041 -5.0448 Dipole moment in unit cell = -0.0000 0.0000 -7.1005 D Electric field for dipole correction = 0.000000 -0.000000 0.001963 Ry/Bohr/e siesta: 22 -117977.1418 -117977.1058 -117977.2018 0.0032 -5.0443 Dipole moment in unit cell = -0.0000 0.0000 -7.1037 D Electric field for dipole correction = 0.000000 -0.000000 0.001963 Ry/Bohr/e siesta: 23 -117977.1418 -117977.1189 -117977.2151 0.0032 -5.0438 Dipole moment in unit cell = -0.0000 0.0000 -7.1017 D Electric field for dipole correction = 0.000000 -0.000000 0.001963 Ry/Bohr/e siesta: 24 -117977.1418 -117977.1239 -117977.2201 0.0032 -5.0440 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: 25 -117977.1419 -117977.1255 -117977.2217 0.0022 -5.0476 Dipole moment in unit cell = -0.0000 0.0000 -7.0853 D Electric field for dipole correction = 0.000000 -0.000000 0.001958 Ry/Bohr/e siesta: 26 -117977.1418 -117977.1276 -117977.2237 0.0021 -5.0481 Dipole moment in unit cell = -0.0000 0.0000 -7.0833 D Electric field for dipole correction = 0.000000 -0.000000 0.001958 Ry/Bohr/e siesta: 27 -117977.1419 -117977.1287 -117977.2249 0.0020 -5.0485 Dipole moment in unit cell = -0.0000 0.0000 -7.0860 D Electric field for dipole correction = 0.000000 -0.000000 0.001959 Ry/Bohr/e siesta: 28 -117977.1419 -117977.1272 -117977.2234 0.0009 -5.0483 Dipole moment in unit cell = -0.0000 0.0000 -7.0868 D Electric field for dipole correction = 0.000000 -0.000000 0.001959 Ry/Bohr/e siesta: 29 -117977.1418 -117977.1274 -117977.2235 0.0009 -5.0482 Dipole moment in unit cell = -0.0000 0.0000 -7.0897 D Electric field for dipole correction = 0.000000 -0.000000 0.001960 Ry/Bohr/e siesta: 30 -117977.1418 -117977.1301 -117977.2263 0.0007 -5.0478 Dipole moment in unit cell = -0.0000 0.0000 -7.0897 D Electric field for dipole correction = 0.000000 -0.000000 0.001960 Ry/Bohr/e siesta: 31 -117977.1418 -117977.1304 -117977.2265 0.0007 -5.0478 Dipole moment in unit cell = -0.0000 0.0000 -7.0894 D Electric field for dipole correction = 0.000000 -0.000000 0.001960 Ry/Bohr/e siesta: 32 -117977.1417 -117977.1329 -117977.2290 0.0006 -5.0479 Dipole moment in unit cell = -0.0000 0.0000 -7.0894 D Electric field for dipole correction = 0.000000 -0.000000 0.001960 Ry/Bohr/e siesta: 33 -117977.1417 -117977.1335 -117977.2297 0.0005 -5.0479 Dipole moment in unit cell = -0.0000 0.0000 -7.0886 D Electric field for dipole correction = 0.000000 -0.000000 0.001959 Ry/Bohr/e siesta: 34 -117977.1418 -117977.1363 -117977.2325 0.0004 -5.0479 Dipole moment in unit cell = -0.0000 0.0000 -7.0874 D Electric field for dipole correction = 0.000000 -0.000000 0.001959 Ry/Bohr/e siesta: E_KS(eV) = -117977.1386 siesta: Atomic forces (eV/Ang): 1 -0.030249 -0.218952 0.006252 2 -0.118595 -0.207975 -0.127961 3 0.133974 -0.108712 -0.006407 4 0.558164 -0.255031 -0.238114 5 -0.121221 0.086712 -0.097488 6 -0.180230 0.099950 -0.055867 7 -0.084928 0.135214 0.068717 8 -0.012139 -0.387852 -0.068666 9 0.167856 0.770501 -0.204681 10 -0.023266 0.086444 -0.015212 11 0.007873 0.063663 -0.126093 12 -0.363812 -0.415531 0.323103 13 -0.088560 -0.228466 0.382717 14 0.112937 0.016724 0.300129 15 0.188898 0.074626 0.259947 16 -0.124265 0.036642 0.557705 17 -0.017944 0.033624 0.505159 18 0.330206 0.346047 0.231760 19 -0.002892 0.161526 0.197249 20 0.327723 -0.194599 0.120083 21 0.061445 -0.057311 0.296682 22 -0.480551 -0.144005 0.534230 23 -0.049523 0.075164 0.121835 24 0.214796 -0.061383 0.558440 25 0.004135 -0.008338 0.007510 26 -0.037348 -0.022005 -0.017095 27 0.100001 0.079443 0.015150 28 0.076033 -0.065770 0.051023 29 -0.128447 0.133300 0.001896 30 -0.037760 -0.189822 0.027673 31 0.005698 -0.000565 0.060460 32 -0.208563 0.081778 0.109715 33 -0.033622 -0.045512 0.026123 34 0.324013 0.109969 0.489419 35 0.023199 0.051934 0.005651 36 0.091628 0.012888 0.073660 37 0.019274 -0.031974 0.127432 38 -0.072895 -0.022691 0.047625 39 0.028146 -0.224096 0.493851 40 -0.157240 0.147735 0.116805 41 -0.023693 -0.153155 0.147419 42 0.207272 0.052553 0.057114 43 0.023342 0.054728 0.064170 44 -0.003020 0.243246 0.085317 45 0.000710 0.034624 0.096307 46 0.061830 -0.052984 0.410246 47 -0.019922 -0.019745 0.175916 48 -0.204363 0.055963 0.310628 49 0.035672 0.036876 0.165946 50 0.020679 -0.041910 0.086271 51 0.007006 -0.034021 -0.739625 52 0.025190 -0.052924 0.096284 53 -0.035748 0.052316 0.075651 54 -0.045531 -0.055314 0.108687 55 -0.006342 0.019769 0.076908 56 -0.008070 -0.030808 0.163059 57 0.017967 0.047751 0.087676 58 -0.044152 0.038408 -0.443490 59 -0.018881 0.046413 0.089989 60 0.046627 0.053097 -0.341730 61 -0.018716 -0.006485 0.047637 62 -0.039416 -0.044596 -0.043859 63 0.019311 0.001935 0.033334 64 0.052314 -0.038325 -0.068031 65 0.008056 0.002178 0.031242 66 -0.002127 0.013471 0.021729 67 0.057971 -0.061138 -0.144744 68 0.011841 0.060048 -0.156932 69 -0.068401 -0.060730 -0.138371 70 -0.023415 0.051741 -0.117679 71 0.013571 -0.033987 -0.070561 72 0.014246 0.036114 -0.067162 73 0.003682 0.007076 -0.030994 74 0.003821 0.012016 -0.013828 75 -0.001323 0.005608 -0.023964 76 -0.003374 0.012447 -0.004214 77 0.001997 0.004400 -0.024435 78 0.004852 0.007258 0.014542 79 -0.004472 0.008529 0.025643 80 -0.003478 -0.012636 0.024290 81 0.007302 0.007515 0.018817 82 0.006009 -0.009962 0.019452 83 0.000250 0.004153 0.016396 84 -0.001072 -0.010436 0.024266 85 -0.001930 0.031103 0.083949 86 -0.008056 0.041214 0.071772 87 -0.000802 0.036087 0.089705 88 0.003883 0.040207 0.072501 89 0.000720 0.031318 0.092300 90 0.001109 0.036949 0.083823 91 -0.000346 -0.024328 -0.114250 92 -0.001947 -0.014395 -0.113787 93 -0.002916 -0.018700 -0.109464 94 -0.000253 -0.015823 -0.109839 95 0.002426 -0.020862 -0.114003 96 0.001593 -0.009931 -0.108764 97 -0.000154 0.023165 0.158259 98 -0.000502 0.020095 0.162804 99 0.000466 0.023768 0.158366 100 0.002154 0.020586 0.162275 101 0.000232 0.021940 0.157118 102 0.000059 0.020487 0.160043 103 0.002933 -0.017127 0.018804 104 0.002486 -0.019728 0.017838 105 -0.002116 -0.016827 0.017489 106 -0.001506 -0.019131 0.015988 107 -0.000381 -0.014665 0.020973 108 0.000127 -0.018235 0.019648 109 0.000543 -0.169541 -0.169898 110 0.001516 -0.168813 -0.172071 111 -0.000215 -0.168784 -0.170172 112 -0.000354 -0.167673 -0.173209 113 -0.001450 -0.167964 -0.170774 114 -0.002097 -0.168956 -0.171770 115 -0.001509 0.068076 -0.203940 116 -0.001687 0.071363 -0.203750 117 -0.000251 0.068125 -0.202167 118 -0.000584 0.068832 -0.204077 119 0.001416 0.065564 -0.204769 120 0.000382 0.070939 -0.203603 121 -0.000374 0.066947 -0.342021 122 -0.000599 0.066265 -0.339124 123 0.000154 0.067890 -0.336534 124 0.000571 0.067187 -0.335854 125 0.000029 0.066569 -0.349640 126 0.000218 0.064686 -0.350260 127 -0.000037 -0.030072 -0.205278 128 -0.000069 -0.030545 -0.207647 129 0.000040 -0.030909 -0.210220 130 0.000051 -0.031002 -0.209840 131 0.000011 -0.028879 -0.196956 132 -0.000027 -0.028950 -0.196062 133 -0.905500 -0.445731 -1.189450 ---------------------------------------- Tot -0.434594 -0.723835 -0.519805 ---------------------------------------- Max 1.189450 Res 0.169077 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.189450 constrained Stress-tensor-Voigt (kbar): -19.17 -18.91 -12.69 0.32 0.17 0.57 (Free)E + p*V (eV/cell) -117921.2501 Target enthalpy (eV/cell) -117977.2348 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 6.743 1.854 -0.028 1.635 1.891 1.657 -0.075 -0.141 -0.079 0.006 0.006 0.004 0.006 0.006 2 6.739 1.850 -0.027 1.639 1.894 1.642 -0.076 -0.137 -0.075 0.006 0.006 0.004 0.006 0.006 3 6.733 1.849 -0.026 1.636 1.905 1.626 -0.074 -0.136 -0.075 0.006 0.006 0.004 0.006 0.007 4 6.670 1.875 -0.030 1.670 1.722 1.654 -0.075 -0.097 -0.075 0.006 0.005 0.005 0.005 0.005 5 6.722 1.852 -0.025 1.624 1.901 1.624 -0.074 -0.135 -0.073 0.006 0.006 0.004 0.006 0.006 6 6.742 1.852 -0.028 1.619 1.893 1.665 -0.076 -0.137 -0.075 0.006 0.006 0.004 0.006 0.006 7 6.741 1.846 -0.026 1.623 1.910 1.647 -0.076 -0.138 -0.075 0.007 0.006 0.004 0.006 0.006 8 6.729 1.850 -0.025 1.620 1.892 1.648 -0.073 -0.135 -0.076 0.006 0.006 0.004 0.006 0.006 9 6.678 1.876 -0.031 1.636 1.733 1.686 -0.073 -0.099 -0.077 0.005 0.005 0.005 0.006 0.006 10 6.743 1.855 -0.028 1.652 1.889 1.639 -0.079 -0.140 -0.074 0.006 0.006 0.004 0.006 0.006 11 6.725 1.851 -0.025 1.645 1.892 1.617 -0.075 -0.135 -0.073 0.006 0.006 0.004 0.006 0.006 12 6.784 1.846 -0.037 1.751 1.724 1.763 -0.096 -0.097 -0.101 0.007 0.005 0.007 0.005 0.006 25 6.806 1.859 -0.042 1.756 1.760 1.751 -0.102 -0.110 -0.100 0.007 0.008 0.006 0.008 0.007 26 6.806 1.859 -0.042 1.758 1.756 1.753 -0.103 -0.109 -0.101 0.007 0.008 0.006 0.008 0.007 27 6.800 1.858 -0.041 1.758 1.753 1.747 -0.102 -0.108 -0.099 0.007 0.008 0.006 0.008 0.006 28 6.812 1.858 -0.043 1.758 1.761 1.756 -0.102 -0.109 -0.103 0.007 0.008 0.006 0.008 0.007 29 6.807 1.858 -0.042 1.762 1.756 1.751 -0.103 -0.108 -0.100 0.007 0.008 0.006 0.008 0.006 30 6.816 1.858 -0.043 1.764 1.758 1.760 -0.103 -0.109 -0.103 0.007 0.008 0.006 0.008 0.007 31 6.808 1.859 -0.043 1.757 1.760 1.752 -0.102 -0.110 -0.101 0.007 0.008 0.006 0.008 0.007 32 6.812 1.858 -0.043 1.760 1.757 1.758 -0.103 -0.108 -0.101 0.007 0.008 0.006 0.007 0.006 33 6.806 1.859 -0.042 1.756 1.759 1.752 -0.101 -0.110 -0.101 0.007 0.008 0.006 0.008 0.007 34 6.835 1.863 -0.048 1.783 1.744 1.778 -0.110 -0.102 -0.109 0.007 0.009 0.006 0.008 0.007 35 6.807 1.860 -0.043 1.756 1.758 1.754 -0.101 -0.110 -0.101 0.007 0.008 0.006 0.008 0.007 36 6.805 1.858 -0.042 1.755 1.757 1.753 -0.102 -0.108 -0.100 0.007 0.008 0.006 0.008 0.006 49 6.821 1.854 -0.042 1.766 1.757 1.765 -0.104 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 50 6.822 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 6.841 1.855 -0.045 1.780 1.762 1.775 -0.109 -0.103 -0.109 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 6.824 1.854 -0.042 1.768 1.758 1.767 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 54 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 55 6.824 1.856 -0.043 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 1.766 1.762 1.765 -0.105 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 57 6.823 1.855 -0.042 1.764 1.759 1.767 -0.104 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 58 6.836 1.855 -0.044 1.772 1.766 1.774 -0.108 -0.107 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.824 1.855 -0.043 1.765 1.762 1.766 -0.105 -0.108 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.837 1.856 -0.045 1.772 1.765 1.775 -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 6.831 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 79 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 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 1.765 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 1.747 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 -0.114 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 11.131 0.321 0.250 1.953 1.974 1.962 1.975 1.948 0.011 0.009 0.011 0.010 0.011 0.231 0.233 0.232 14 11.139 0.318 0.252 1.957 1.972 1.960 1.974 1.949 0.011 0.010 0.011 0.010 0.011 0.232 0.236 0.236 15 11.148 0.336 0.243 1.956 1.975 1.965 1.977 1.951 0.010 0.009 0.011 0.009 0.010 0.235 0.234 0.227 16 11.162 0.340 0.242 1.956 1.974 1.965 1.974 1.958 0.010 0.009 0.011 0.009 0.010 0.231 0.235 0.238 17 11.163 0.342 0.241 1.959 1.973 1.965 1.976 1.956 0.010 0.009 0.011 0.008 0.010 0.238 0.236 0.230 18 11.152 0.323 0.249 1.961 1.977 1.967 1.973 1.965 0.008 0.007 0.009 0.008 0.009 0.218 0.235 0.242 19 11.130 0.313 0.255 1.949 1.973 1.961 1.972 1.951 0.011 0.010 0.012 0.010 0.012 0.234 0.235 0.232 20 11.159 0.333 0.245 1.969 1.976 1.968 1.975 1.960 0.008 0.007 0.009 0.008 0.008 0.231 0.236 0.226 21 11.133 0.318 0.252 1.949 1.974 1.962 1.973 1.954 0.011 0.010 0.011 0.010 0.011 0.233 0.235 0.232 22 11.220 0.342 0.281 1.979 1.973 1.957 1.975 1.978 0.006 0.008 0.007 0.007 0.005 0.245 0.232 0.224 23 11.117 0.301 0.262 1.948 1.972 1.959 1.972 1.947 0.012 0.010 0.012 0.010 0.012 0.232 0.235 0.232 24 11.165 0.352 0.235 1.963 1.976 1.967 1.976 1.952 0.010 0.008 0.011 0.008 0.010 0.231 0.233 0.233 37 11.177 0.350 0.230 1.973 1.979 1.972 1.979 1.972 0.006 0.005 0.007 0.005 0.006 0.231 0.225 0.235 38 11.166 0.335 0.238 1.973 1.979 1.972 1.979 1.972 0.006 0.005 0.007 0.005 0.007 0.232 0.225 0.231 39 11.156 0.297 0.261 1.974 1.979 1.969 1.979 1.972 0.006 0.005 0.006 0.005 0.006 0.228 0.233 0.236 40 11.172 0.341 0.235 1.973 1.979 1.972 1.979 1.973 0.006 0.005 0.007 0.005 0.006 0.233 0.226 0.230 41 11.172 0.339 0.236 1.973 1.979 1.972 1.979 1.973 0.006 0.005 0.007 0.005 0.006 0.230 0.226 0.235 42 11.169 0.336 0.237 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 11.166 0.336 0.237 1.973 1.978 1.971 1.978 1.973 0.006 0.006 0.008 0.006 0.006 0.232 0.224 0.233 44 11.174 0.342 0.235 1.975 1.978 1.972 1.978 1.972 0.006 0.005 0.007 0.006 0.006 0.232 0.225 0.235 45 11.169 0.338 0.236 1.973 1.978 1.972 1.978 1.974 0.006 0.005 0.007 0.006 0.006 0.231 0.224 0.234 46 11.158 0.310 0.251 1.975 1.979 1.971 1.979 1.975 0.006 0.005 0.006 0.005 0.006 0.231 0.228 0.231 47 11.171 0.343 0.233 1.973 1.978 1.971 1.978 1.974 0.006 0.006 0.007 0.006 0.006 0.232 0.224 0.234 48 11.156 0.299 0.259 1.974 1.979 1.970 1.979 1.973 0.006 0.005 0.006 0.005 0.006 0.232 0.231 0.232 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 11.169 0.322 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 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 0.228 0.233 64 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 0.230 0.232 65 11.167 0.324 0.241 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 11.154 0.310 0.248 1.976 1.979 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.229 0.224 0.231 67 11.171 0.336 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 11.173 0.338 0.234 1.976 1.980 1.973 1.979 1.976 0.006 0.005 0.007 0.005 0.006 0.230 0.229 0.231 69 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 0.229 70 11.172 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 0.229 0.231 71 11.170 0.339 0.232 1.976 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.228 0.229 72 11.171 0.339 0.232 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 0.232 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 0.321 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 1.974 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 0.201 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 2.323 1.368 0.010 0.163 0.271 0.178 0.026 0.057 0.034 0.032 0.042 0.056 0.045 0.042 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1258 MB siesta: ============================== Begin CG move = 13 ============================== outcoor: Atomic coordinates (fractional): 0.48303952 0.42488107 0.37626524 1 1 O 0.48439671 0.92122133 0.37542003 1 2 O 0.98401212 0.17157024 0.37470344 1 3 O 1.00188377 0.66712805 0.38129398 1 4 O 0.65213233 0.17092782 0.37474932 1 5 O 0.65444871 0.67133271 0.37686075 1 6 O 0.81937606 0.42110444 0.37428839 1 7 O 0.81936503 0.92279229 0.37419549 1 8 O 0.15484384 0.42823895 0.38132107 1 9 O 0.15073301 0.91925220 0.37682047 1 10 O 0.31741713 0.17043283 0.37494728 1 11 O 0.31316415 0.66964905 0.37924938 1 12 O 0.65016298 0.33984113 0.36533076 2 13 Zn 0.65025876 0.83745584 0.36456012 2 14 Zn 0.98624777 0.33835053 0.36648877 2 15 Zn 0.98673405 0.83394168 0.36498817 2 16 Zn 0.31762573 0.33838675 0.36493265 2 17 Zn 0.31504117 0.83727826 0.36558442 2 18 Zn 0.48454574 0.08653728 0.36437387 2 19 Zn 0.48743524 0.58944735 0.36539758 2 20 Zn 0.15039336 0.08634134 0.36460416 2 21 Zn 0.14339996 0.57857962 0.35609093 2 22 Zn 0.81832224 0.08792924 0.36435759 2 23 Zn 0.81961495 0.59013905 0.36584528 2 24 Zn 0.65047400 0.32975237 0.32223022 1 25 O 0.65091763 0.82834857 0.32200963 1 26 O 0.98632068 0.33039294 0.32308486 1 27 O 0.98468575 0.82792107 0.32255225 1 28 O 0.31722870 0.32981486 0.32243572 1 29 O 0.31749303 0.82828455 0.32323546 1 30 O 0.48415304 0.08044434 0.32143156 1 31 O 0.48539137 0.58141615 0.32255190 1 32 O 0.15150354 0.08013155 0.32174162 1 33 O 0.14894419 0.58033230 0.31671889 1 34 O 0.81761279 0.08066789 0.32148809 1 35 O 0.81860670 0.58187953 0.32270079 1 36 O 0.81817789 0.41271200 0.30947562 2 37 Zn 0.81836316 0.91271220 0.30933088 2 38 Zn 0.15066993 0.40941411 0.30687567 2 39 Zn 0.15249364 0.91151115 0.30913835 2 40 Zn 0.48457175 0.41373967 0.30913906 2 41 Zn 0.48238381 0.91205667 0.30932106 2 42 Zn 0.65075293 0.16291771 0.30789420 2 43 Zn 0.65177891 0.66079187 0.30790369 2 44 Zn 0.31763643 0.16278732 0.30788426 2 45 Zn 0.32397359 0.66524954 0.30666922 2 46 Zn 0.98474646 0.16381466 0.30818845 2 47 Zn 0.97922802 0.66461650 0.30670128 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 0.22157188 0.62106001 0.40954124 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 -8.4315 D Electric field for dipole correction = 0.000000 -0.000000 0.002330 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117977.8285 -117976.0215 -117976.1177 0.6529 -5.1753 Dipole moment in unit cell = 0.0000 -0.0000 16.3592 D Electric field for dipole correction = -0.000000 0.000000 -0.004522 Ry/Bohr/e siesta: 2 -118043.0078 -117971.6812 -117971.7438 1.6641 -2.2506 Dipole moment in unit cell = -0.0000 0.0000 -6.6113 D Electric field for dipole correction = 0.000000 -0.000000 0.001827 Ry/Bohr/e siesta: 3 -117977.2168 -117976.1191 -117976.2404 0.1127 -5.1235 Dipole moment in unit cell = -0.0000 0.0000 -7.3470 D Electric field for dipole correction = 0.000000 -0.000000 0.002031 Ry/Bohr/e siesta: 4 -117977.2904 -117976.1072 -117976.2242 0.3802 -5.1192 Dipole moment in unit cell = -0.0000 0.0000 -7.0049 D Electric field for dipole correction = 0.000000 -0.000000 0.001936 Ry/Bohr/e siesta: 5 -117977.1950 -117976.1292 -117976.2013 0.1148 -5.1019 Dipole moment in unit cell = -0.0000 0.0000 -6.9977 D Electric field for dipole correction = 0.000000 -0.000000 0.001934 Ry/Bohr/e siesta: 6 -117977.1806 -117976.1483 -117976.2431 0.0613 -5.0939 Dipole moment in unit cell = -0.0000 0.0000 -7.0880 D Electric field for dipole correction = 0.000000 -0.000000 0.001959 Ry/Bohr/e siesta: 7 -117977.1585 -117976.2152 -117976.3129 0.0464 -5.0691 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: 8 -117977.1613 -117976.2388 -117976.3365 0.0712 -5.0655 Dipole moment in unit cell = -0.0000 0.0000 -7.2682 D Electric field for dipole correction = 0.000000 -0.000000 0.002009 Ry/Bohr/e siesta: 9 -117977.1573 -117976.3262 -117976.4179 0.0902 -5.0486 Dipole moment in unit cell = -0.0000 0.0000 -7.2379 D Electric field for dipole correction = 0.000000 -0.000000 0.002001 Ry/Bohr/e siesta: 10 -117977.1420 -117976.5062 -117976.5934 0.0349 -5.0241 Dipole moment in unit cell = -0.0000 0.0000 -7.2099 D Electric field for dipole correction = 0.000000 -0.000000 0.001993 Ry/Bohr/e siesta: 11 -117977.1428 -117976.5669 -117976.6606 0.0329 -5.0284 Dipole moment in unit cell = -0.0000 0.0000 -7.1463 D Electric field for dipole correction = 0.000000 -0.000000 0.001975 Ry/Bohr/e siesta: 12 -117977.1453 -117976.7032 -117976.7956 0.0263 -5.0357 Dipole moment in unit cell = -0.0000 0.0000 -7.0703 D Electric field for dipole correction = 0.000000 -0.000000 0.001954 Ry/Bohr/e siesta: 13 -117977.1441 -117976.7827 -117976.8734 0.0184 -5.0469 Dipole moment in unit cell = -0.0000 0.0000 -7.0496 D Electric field for dipole correction = 0.000000 -0.000000 0.001949 Ry/Bohr/e siesta: 14 -117977.1414 -117976.9327 -117977.0245 0.0251 -5.0475 Dipole moment in unit cell = -0.0000 0.0000 -7.0724 D Electric field for dipole correction = 0.000000 -0.000000 0.001955 Ry/Bohr/e siesta: 15 -117977.1416 -117976.9173 -117977.0122 0.0131 -5.0476 Dipole moment in unit cell = -0.0000 0.0000 -7.0511 D Electric field for dipole correction = 0.000000 -0.000000 0.001949 Ry/Bohr/e siesta: 16 -117977.1408 -117977.0093 -117977.1024 0.0059 -5.0523 Dipole moment in unit cell = -0.0000 0.0000 -7.0436 D Electric field for dipole correction = 0.000000 -0.000000 0.001947 Ry/Bohr/e siesta: 17 -117977.1402 -117977.0315 -117977.1240 0.0074 -5.0530 Dipole moment in unit cell = -0.0000 0.0000 -7.0669 D Electric field for dipole correction = 0.000000 -0.000000 0.001953 Ry/Bohr/e siesta: 18 -117977.1394 -117977.0717 -117977.1646 0.0041 -5.0500 Dipole moment in unit cell = -0.0000 0.0000 -7.0952 D Electric field for dipole correction = 0.000000 -0.000000 0.001961 Ry/Bohr/e siesta: 19 -117977.1394 -117977.0865 -117977.1791 0.0049 -5.0471 Dipole moment in unit cell = -0.0000 0.0000 -7.1150 D Electric field for dipole correction = 0.000000 -0.000000 0.001967 Ry/Bohr/e siesta: 20 -117977.1385 -117977.1071 -117977.1989 0.0037 -5.0440 Dipole moment in unit cell = -0.0000 0.0000 -7.1104 D Electric field for dipole correction = 0.000000 -0.000000 0.001965 Ry/Bohr/e siesta: 21 -117977.1382 -117977.1091 -117977.2014 0.0036 -5.0447 Dipole moment in unit cell = -0.0000 0.0000 -7.1181 D Electric field for dipole correction = 0.000000 -0.000000 0.001967 Ry/Bohr/e siesta: 22 -117977.1381 -117977.1166 -117977.2092 0.0031 -5.0445 Dipole moment in unit cell = -0.0000 0.0000 -7.1195 D Electric field for dipole correction = 0.000000 -0.000000 0.001968 Ry/Bohr/e siesta: 23 -117977.1381 -117977.1174 -117977.2099 0.0026 -5.0444 Dipole moment in unit cell = -0.0000 0.0000 -7.1170 D Electric field for dipole correction = 0.000000 -0.000000 0.001967 Ry/Bohr/e siesta: 24 -117977.1381 -117977.1177 -117977.2103 0.0024 -5.0449 Dipole moment in unit cell = -0.0000 0.0000 -7.1110 D Electric field for dipole correction = 0.000000 -0.000000 0.001965 Ry/Bohr/e siesta: 25 -117977.1381 -117977.1233 -117977.2159 0.0023 -5.0458 Dipole moment in unit cell = -0.0000 0.0000 -7.1005 D Electric field for dipole correction = 0.000000 -0.000000 0.001963 Ry/Bohr/e siesta: 26 -117977.1382 -117977.1278 -117977.2203 0.0015 -5.0486 Dipole moment in unit cell = -0.0000 0.0000 -7.1031 D Electric field for dipole correction = 0.000000 -0.000000 0.001963 Ry/Bohr/e siesta: 27 -117977.1382 -117977.1267 -117977.2193 0.0013 -5.0485 Dipole moment in unit cell = -0.0000 0.0000 -7.1058 D Electric field for dipole correction = 0.000000 -0.000000 0.001964 Ry/Bohr/e siesta: 28 -117977.1381 -117977.1278 -117977.2204 0.0011 -5.0483 Dipole moment in unit cell = -0.0000 0.0000 -7.1096 D Electric field for dipole correction = 0.000000 -0.000000 0.001965 Ry/Bohr/e siesta: 29 -117977.1381 -117977.1330 -117977.2256 0.0010 -5.0477 Dipole moment in unit cell = -0.0000 0.0000 -7.1088 D Electric field for dipole correction = 0.000000 -0.000000 0.001965 Ry/Bohr/e siesta: 30 -117977.1381 -117977.1344 -117977.2269 0.0010 -5.0478 Dipole moment in unit cell = -0.0000 0.0000 -7.1088 D Electric field for dipole correction = 0.000000 -0.000000 0.001965 Ry/Bohr/e siesta: 31 -117977.1381 -117977.1345 -117977.2271 0.0008 -5.0478 Dipole moment in unit cell = -0.0000 0.0000 -7.1098 D Electric field for dipole correction = 0.000000 -0.000000 0.001965 Ry/Bohr/e siesta: 32 -117977.1380 -117977.1353 -117977.2279 0.0007 -5.0477 Dipole moment in unit cell = -0.0000 0.0000 -7.1098 D Electric field for dipole correction = 0.000000 -0.000000 0.001965 Ry/Bohr/e siesta: 33 -117977.1380 -117977.1353 -117977.2279 0.0006 -5.0477 Dipole moment in unit cell = -0.0000 0.0000 -7.1087 D Electric field for dipole correction = 0.000000 -0.000000 0.001965 Ry/Bohr/e siesta: 34 -117977.1380 -117977.1331 -117977.2257 0.0004 -5.0478 Dipole moment in unit cell = -0.0000 0.0000 -7.1089 D Electric field for dipole correction = 0.000000 -0.000000 0.001965 Ry/Bohr/e siesta: E_KS(eV) = -117977.1329 siesta: Atomic forces (eV/Ang): 1 -0.043992 -0.367344 -0.105025 2 -0.139810 -0.285835 -0.174822 3 0.198588 -0.177815 -0.066908 4 0.856169 -0.359662 -0.526284 5 -0.179380 0.123293 -0.202273 6 -0.251228 0.196719 -0.197919 7 -0.127812 0.234281 -0.002989 8 -0.012453 -0.594026 -0.202980 9 0.269486 1.086571 -0.523894 10 -0.108357 0.192682 -0.174727 11 0.008954 0.064851 -0.205315 12 -0.397736 -0.550546 0.412031 13 -0.089340 -0.331259 0.372161 14 0.247296 0.048630 0.447051 15 0.243221 0.082753 0.302007 16 -0.247544 -0.008231 0.778209 17 -0.029197 -0.051875 0.711226 18 0.475368 0.819530 0.105218 19 -0.001303 0.285455 0.321537 20 0.465951 -0.169664 0.095521 21 0.090129 -0.047664 0.465707 22 -0.653890 -0.169164 1.443886 23 -0.093319 0.120345 0.195019 24 0.280379 -0.157749 0.484627 25 0.004629 -0.011387 -0.033843 26 -0.063916 -0.041025 -0.069591 27 0.146147 0.133593 -0.012237 28 0.129633 -0.111183 0.029471 29 -0.179512 0.204815 -0.065469 30 -0.059576 -0.352661 0.014140 31 -0.002062 -0.008922 0.050199 32 -0.367855 0.121682 0.075963 33 -0.045695 -0.079350 -0.013336 34 0.519621 0.152191 0.186726 35 0.040072 0.078759 -0.023657 36 0.137997 -0.007012 0.044702 37 0.023127 -0.048800 0.152228 38 -0.117198 -0.040634 0.047997 39 0.049839 -0.398944 0.965570 40 -0.264485 0.247158 0.119226 41 -0.041280 -0.233598 0.181493 42 0.343607 0.105131 0.032399 43 0.039616 0.086716 0.081309 44 0.010245 0.414943 0.097548 45 0.002966 0.075735 0.129925 46 0.173421 -0.000451 0.473570 47 -0.036446 -0.033685 0.227014 48 -0.392091 0.144047 0.336546 49 0.050174 0.046262 0.247661 50 0.031136 -0.051885 0.133025 51 0.010385 -0.019282 -0.985246 52 0.028509 -0.068651 0.154139 53 -0.051255 0.062472 0.125512 54 -0.060190 -0.067346 0.165150 55 -0.008251 0.024807 0.123686 56 -0.007657 -0.047012 0.235456 57 0.026999 0.064711 0.150397 58 -0.041855 0.033717 -0.448654 59 -0.026420 0.060478 0.144234 60 0.042657 0.045684 -0.286276 61 -0.022776 -0.007128 0.046124 62 -0.053207 -0.046568 -0.069446 63 0.025786 0.002191 0.028459 64 0.071108 -0.040939 -0.094705 65 0.005728 0.003616 0.024991 66 -0.006397 0.036276 -0.009206 67 0.089556 -0.086329 -0.178299 68 0.017273 0.080749 -0.184146 69 -0.102391 -0.086250 -0.174920 70 -0.031038 0.068387 -0.135954 71 0.015911 -0.047039 -0.078501 72 0.016171 0.042123 -0.065676 73 0.005018 0.007201 -0.027884 74 0.006642 0.011401 -0.005264 75 -0.003033 0.005342 -0.019965 76 -0.007161 0.012238 0.006494 77 0.002292 0.003823 -0.017952 78 0.005998 0.004377 0.036758 79 -0.008352 0.012970 0.039666 80 -0.005239 -0.017130 0.033186 81 0.011748 0.012114 0.031894 82 0.008302 -0.013448 0.026826 83 -0.000249 0.007336 0.023098 84 -0.001708 -0.012321 0.029303 85 -0.003469 0.027641 0.080538 86 -0.012213 0.044861 0.064287 87 0.000291 0.032405 0.085900 88 0.007275 0.043662 0.063490 89 0.001130 0.029585 0.090203 90 0.001820 0.039496 0.079846 91 -0.000727 -0.027433 -0.124752 92 -0.002553 -0.013301 -0.117891 93 -0.005197 -0.018818 -0.114369 94 -0.001271 -0.014277 -0.112259 95 0.005026 -0.021568 -0.119483 96 0.003247 -0.008502 -0.111695 97 -0.000460 0.024193 0.159918 98 -0.001229 0.019230 0.165647 99 0.000910 0.024789 0.159780 100 0.002983 0.019692 0.164902 101 0.000110 0.022593 0.157664 102 -0.000099 0.019741 0.161698 103 0.003407 -0.017190 0.020716 104 0.002810 -0.020392 0.018498 105 -0.002711 -0.016819 0.019664 106 -0.001898 -0.019746 0.016826 107 -0.000282 -0.014347 0.024263 108 0.000247 -0.018725 0.020837 109 0.000987 -0.169598 -0.169980 110 0.001973 -0.168300 -0.172922 111 -0.000329 -0.168830 -0.170421 112 -0.000418 -0.166859 -0.174757 113 -0.001783 -0.168057 -0.170767 114 -0.002469 -0.168536 -0.172467 115 -0.002030 0.067118 -0.204597 116 -0.001979 0.072000 -0.204096 117 -0.000140 0.067173 -0.202367 118 -0.000508 0.069305 -0.204125 119 0.001836 0.064648 -0.205532 120 0.000599 0.071576 -0.204080 121 -0.000511 0.067140 -0.342193 122 -0.000719 0.065982 -0.339139 123 0.000271 0.068091 -0.336764 124 0.000723 0.066886 -0.335884 125 0.000074 0.066841 -0.349693 126 0.000231 0.064370 -0.350230 127 -0.000049 -0.029999 -0.205075 128 -0.000089 -0.030515 -0.207426 129 0.000046 -0.030842 -0.210018 130 0.000070 -0.030984 -0.209617 131 0.000016 -0.028777 -0.196743 132 -0.000026 -0.028899 -0.195854 133 -1.313128 -0.640933 -1.706866 ---------------------------------------- Tot -0.475003 -0.464886 -0.584464 ---------------------------------------- Max 1.706866 Res 0.238559 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.706866 constrained Stress-tensor-Voigt (kbar): -17.72 -17.61 -11.57 0.41 0.31 0.76 (Free)E + p*V (eV/cell) -117925.4959 Target enthalpy (eV/cell) -117977.2255 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 6.740 1.856 -0.028 1.633 1.890 1.655 -0.074 -0.140 -0.079 0.006 0.006 0.004 0.006 0.006 2 6.731 1.853 -0.027 1.637 1.887 1.639 -0.075 -0.135 -0.075 0.006 0.006 0.004 0.006 0.006 3 6.730 1.850 -0.026 1.634 1.903 1.623 -0.073 -0.136 -0.075 0.006 0.006 0.004 0.006 0.007 4 6.644 1.876 -0.026 1.675 1.682 1.644 -0.074 -0.086 -0.072 0.005 0.005 0.004 0.005 0.005 5 6.714 1.853 -0.024 1.623 1.893 1.620 -0.074 -0.134 -0.072 0.006 0.006 0.004 0.006 0.006 6 6.737 1.855 -0.028 1.616 1.892 1.660 -0.076 -0.137 -0.074 0.006 0.006 0.004 0.006 0.006 7 6.739 1.846 -0.026 1.623 1.911 1.644 -0.076 -0.138 -0.074 0.007 0.006 0.004 0.006 0.006 8 6.720 1.851 -0.025 1.618 1.883 1.645 -0.072 -0.133 -0.077 0.006 0.006 0.004 0.006 0.006 9 6.650 1.878 -0.028 1.626 1.694 1.688 -0.070 -0.090 -0.074 0.005 0.005 0.005 0.005 0.006 10 6.737 1.858 -0.028 1.650 1.886 1.635 -0.079 -0.140 -0.073 0.006 0.006 0.004 0.006 0.006 11 6.717 1.853 -0.025 1.643 1.884 1.614 -0.074 -0.133 -0.073 0.006 0.006 0.004 0.006 0.006 12 6.784 1.844 -0.036 1.754 1.715 1.771 -0.096 -0.096 -0.102 0.008 0.005 0.006 0.006 0.006 25 6.803 1.859 -0.042 1.755 1.757 1.750 -0.102 -0.109 -0.099 0.007 0.008 0.005 0.008 0.006 26 6.802 1.859 -0.042 1.757 1.752 1.752 -0.103 -0.108 -0.101 0.007 0.008 0.005 0.008 0.007 27 6.794 1.858 -0.040 1.756 1.747 1.745 -0.101 -0.106 -0.098 0.006 0.008 0.006 0.008 0.006 28 6.809 1.858 -0.043 1.759 1.756 1.757 -0.102 -0.108 -0.103 0.006 0.008 0.006 0.008 0.007 29 6.802 1.858 -0.041 1.761 1.749 1.751 -0.103 -0.106 -0.100 0.006 0.008 0.006 0.008 0.006 30 6.813 1.858 -0.043 1.763 1.755 1.759 -0.103 -0.108 -0.102 0.006 0.008 0.006 0.008 0.007 31 6.808 1.860 -0.043 1.758 1.758 1.753 -0.102 -0.110 -0.101 0.007 0.008 0.006 0.008 0.007 32 6.808 1.858 -0.042 1.759 1.754 1.755 -0.102 -0.107 -0.101 0.007 0.008 0.006 0.007 0.006 33 6.805 1.859 -0.042 1.755 1.757 1.751 -0.101 -0.109 -0.101 0.007 0.008 0.006 0.008 0.007 34 6.837 1.866 -0.050 1.791 1.731 1.783 -0.112 -0.098 -0.111 0.007 0.009 0.006 0.009 0.007 35 6.806 1.860 -0.043 1.757 1.756 1.754 -0.101 -0.109 -0.101 0.007 0.008 0.006 0.008 0.007 36 6.802 1.859 -0.042 1.755 1.752 1.752 -0.102 -0.107 -0.100 0.007 0.008 0.006 0.007 0.006 49 6.821 1.854 -0.042 1.766 1.757 1.765 -0.104 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 50 6.822 1.854 -0.042 1.768 1.756 1.765 -0.105 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.846 1.856 -0.046 1.784 1.761 1.778 -0.111 -0.102 -0.111 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 -0.104 -0.105 0.007 0.008 0.006 0.008 0.006 53 6.824 1.854 -0.042 1.768 1.758 1.767 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 54 6.822 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 55 6.823 1.856 -0.043 1.765 1.759 1.766 -0.104 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 56 6.823 1.856 -0.043 1.765 1.761 1.765 -0.105 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 57 6.822 1.855 -0.042 1.764 1.759 1.767 -0.104 -0.108 -0.104 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 6.824 1.855 -0.043 1.765 1.762 1.766 -0.104 -0.108 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.837 1.856 -0.045 1.773 1.764 1.775 -0.108 -0.106 -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 0.007 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 -0.105 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 6.831 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 6.817 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 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 1.765 1.747 1.769 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.766 1.747 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 1.787 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 -0.113 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 1.736 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 1.731 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 1.736 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 1.731 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 11.136 0.328 0.246 1.953 1.975 1.962 1.975 1.949 0.011 0.009 0.011 0.010 0.011 0.231 0.232 0.232 14 11.148 0.329 0.247 1.958 1.972 1.961 1.973 1.951 0.011 0.009 0.011 0.010 0.011 0.232 0.236 0.237 15 11.155 0.346 0.238 1.956 1.975 1.966 1.977 1.951 0.010 0.009 0.011 0.009 0.010 0.236 0.234 0.226 16 11.177 0.358 0.234 1.957 1.974 1.967 1.974 1.961 0.009 0.008 0.011 0.009 0.009 0.232 0.235 0.239 17 11.177 0.358 0.234 1.961 1.973 1.966 1.975 1.958 0.009 0.009 0.011 0.008 0.009 0.240 0.236 0.229 18 11.153 0.325 0.248 1.961 1.977 1.967 1.973 1.966 0.008 0.007 0.009 0.008 0.009 0.218 0.235 0.242 19 11.135 0.320 0.252 1.950 1.972 1.961 1.972 1.953 0.011 0.010 0.012 0.010 0.011 0.235 0.234 0.232 20 11.162 0.336 0.243 1.969 1.976 1.969 1.975 1.960 0.008 0.007 0.009 0.008 0.008 0.232 0.236 0.226 21 11.139 0.326 0.247 1.950 1.973 1.963 1.973 1.956 0.011 0.010 0.011 0.010 0.011 0.233 0.234 0.231 22 11.237 0.385 0.263 1.981 1.974 1.953 1.976 1.981 0.005 0.009 0.007 0.008 0.005 0.243 0.227 0.221 23 11.119 0.304 0.261 1.947 1.971 1.959 1.972 1.948 0.012 0.011 0.012 0.011 0.012 0.233 0.235 0.232 24 11.176 0.366 0.228 1.965 1.976 1.969 1.976 1.953 0.009 0.008 0.011 0.008 0.009 0.231 0.233 0.232 37 11.184 0.362 0.224 1.974 1.979 1.973 1.979 1.973 0.006 0.005 0.007 0.005 0.006 0.231 0.225 0.236 38 11.169 0.341 0.234 1.973 1.979 1.972 1.979 1.972 0.006 0.005 0.007 0.005 0.006 0.232 0.225 0.231 39 11.159 0.298 0.261 1.975 1.979 1.968 1.979 1.973 0.005 0.005 0.006 0.005 0.006 0.228 0.234 0.237 40 11.177 0.349 0.230 1.974 1.979 1.972 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.234 0.227 0.230 41 11.178 0.348 0.231 1.974 1.979 1.972 1.979 1.973 0.006 0.005 0.007 0.005 0.006 0.231 0.226 0.236 42 11.174 0.343 0.234 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 43 11.169 0.342 0.233 1.974 1.978 1.971 1.978 1.974 0.006 0.006 0.008 0.006 0.006 0.231 0.223 0.233 44 11.179 0.350 0.230 1.976 1.978 1.973 1.978 1.973 0.006 0.005 0.007 0.006 0.006 0.232 0.225 0.235 45 11.173 0.345 0.232 1.973 1.978 1.972 1.978 1.974 0.006 0.005 0.007 0.006 0.006 0.232 0.224 0.234 46 11.168 0.322 0.246 1.976 1.979 1.971 1.979 1.976 0.006 0.005 0.006 0.005 0.005 0.231 0.230 0.231 47 11.177 0.351 0.229 1.973 1.978 1.972 1.978 1.974 0.006 0.006 0.007 0.006 0.006 0.232 0.224 0.234 48 11.158 0.299 0.259 1.975 1.979 1.971 1.979 1.974 0.006 0.005 0.006 0.005 0.005 0.232 0.232 0.232 61 11.166 0.324 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 11.171 0.323 0.243 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 11.166 0.323 0.242 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.232 64 11.170 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 65 11.167 0.324 0.241 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 11.152 0.308 0.248 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.229 0.224 0.231 67 11.171 0.336 0.235 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.229 0.228 68 11.174 0.339 0.233 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.230 0.231 69 11.173 0.338 0.234 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 0.338 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 0.231 71 11.171 0.340 0.232 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.228 0.229 72 11.171 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 0.321 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 1.974 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 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 1.977 1.978 1.974 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 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 1.978 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 0.201 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 2.294 1.300 0.009 0.176 0.261 0.188 0.030 0.058 0.038 0.038 0.042 0.059 0.045 0.049 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1259 MB siesta: ============================== Begin CG move = 14 ============================== outcoor: Atomic coordinates (fractional): 0.48312756 0.42412856 0.37576897 1 1 O 0.48466283 0.92123149 0.37500709 1 2 O 0.98405445 0.17135336 0.37441162 1 3 O 0.99949484 0.66766173 0.38029868 1 4 O 0.65198995 0.17086839 0.37445673 1 5 O 0.65414746 0.67146718 0.37634947 1 6 O 0.81912732 0.42110353 0.37401162 1 7 O 0.81910755 0.92250442 0.37392329 1 8 O 0.15446939 0.42722294 0.38024093 1 9 O 0.15045060 0.91956714 0.37625458 1 10 O 0.31746376 0.17027817 0.37463951 1 11 O 0.31333492 0.66953011 0.37893254 1 12 O 0.65034159 0.33937161 0.36513263 2 13 Zn 0.65061585 0.83754927 0.36445445 2 14 Zn 0.98602316 0.33816987 0.36612247 2 15 Zn 0.98611011 0.83453970 0.36480096 2 16 Zn 0.31759678 0.33800245 0.36474846 2 17 Zn 0.31558361 0.83821126 0.36524359 2 18 Zn 0.48458078 0.08684607 0.36428466 2 19 Zn 0.48795676 0.58912761 0.36504263 2 20 Zn 0.15047663 0.08658375 0.36448805 2 21 Zn 0.14266126 0.57886663 0.35668798 2 22 Zn 0.81819679 0.08793034 0.36427608 2 23 Zn 0.81951610 0.58982581 0.36555170 2 24 Zn 0.65053128 0.32966733 0.32206422 1 25 O 0.65089796 0.82837472 0.32187941 1 26 O 0.98612885 0.33032166 0.32281311 1 27 O 0.98471452 0.82799203 0.32234683 1 28 O 0.31726734 0.32977846 0.32223464 1 29 O 0.31750293 0.82805470 0.32296805 1 30 O 0.48414785 0.08050134 0.32132378 1 31 O 0.48497149 0.58148563 0.32230225 1 32 O 0.15147736 0.08020633 0.32160218 1 33 O 0.14951193 0.58048888 0.31689972 1 34 O 0.81762481 0.08070505 0.32138346 1 35 O 0.81857418 0.58175180 0.32242289 1 36 O 0.81810238 0.41269685 0.30941093 2 37 Zn 0.81824175 0.91270474 0.30929226 2 38 Zn 0.15076678 0.40960169 0.30713015 2 39 Zn 0.15221299 0.91174123 0.30911034 2 40 Zn 0.48453315 0.41353121 0.30911558 2 41 Zn 0.48276764 0.91218253 0.30927435 2 42 Zn 0.65080412 0.16293750 0.30784968 2 43 Zn 0.65171375 0.66117873 0.30784350 2 44 Zn 0.31765712 0.16285518 0.30784170 2 45 Zn 0.32335190 0.66506089 0.30668217 2 46 Zn 0.98468148 0.16368043 0.30812846 2 47 Zn 0.97968155 0.66455144 0.30674770 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 0.22436413 0.62241153 0.40964795 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 -6.0120 D Electric field for dipole correction = 0.000000 -0.000000 0.001662 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117977.5635 -117977.6556 -117977.7482 0.5110 -5.0026 Dipole moment in unit cell = -0.0000 0.0000 -51.8927 D Electric field for dipole correction = 0.000000 -0.000000 0.014343 Ry/Bohr/e siesta: 2 -118366.1703 -117965.7049 -117965.8074 4.4936 -4.0929 Dipole moment in unit cell = -0.0000 0.0000 -6.5357 D Electric field for dipole correction = 0.000000 -0.000000 0.001806 Ry/Bohr/e siesta: 3 -117977.3425 -117977.6160 -117977.6824 0.4643 -5.0017 Dipole moment in unit cell = -0.0000 0.0000 -7.0382 D Electric field for dipole correction = 0.000000 -0.000000 0.001945 Ry/Bohr/e siesta: 4 -117977.1913 -117977.5614 -117977.6700 0.2562 -5.0027 Dipole moment in unit cell = -0.0000 0.0000 -7.1934 D Electric field for dipole correction = 0.000000 -0.000000 0.001988 Ry/Bohr/e siesta: 5 -117977.1777 -117977.5337 -117977.6419 0.0839 -5.0083 Dipole moment in unit cell = -0.0000 0.0000 -7.0595 D Electric field for dipole correction = 0.000000 -0.000000 0.001951 Ry/Bohr/e siesta: 6 -117977.1727 -117977.5313 -117977.6279 0.1279 -5.0221 Dipole moment in unit cell = -0.0000 0.0000 -6.9998 D Electric field for dipole correction = 0.000000 -0.000000 0.001935 Ry/Bohr/e siesta: 7 -117977.1696 -117977.4977 -117977.5978 0.0749 -5.0461 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 -117977.1760 -117977.4332 -117977.5271 0.0805 -5.0713 Dipole moment in unit cell = -0.0000 0.0000 -6.9725 D Electric field for dipole correction = 0.000000 -0.000000 0.001927 Ry/Bohr/e siesta: 9 -117977.1671 -117977.3063 -117977.3943 0.0495 -5.0759 Dipole moment in unit cell = -0.0000 0.0000 -6.9395 D Electric field for dipole correction = 0.000000 -0.000000 0.001918 Ry/Bohr/e siesta: 10 -117977.1604 -117977.2795 -117977.3737 0.0453 -5.0712 Dipole moment in unit cell = -0.0000 0.0000 -6.9839 D Electric field for dipole correction = 0.000000 -0.000000 0.001930 Ry/Bohr/e siesta: 11 -117977.1672 -117977.1781 -117977.2797 0.0453 -5.0780 Dipole moment in unit cell = -0.0000 0.0000 -6.9740 D Electric field for dipole correction = 0.000000 -0.000000 0.001928 Ry/Bohr/e siesta: 12 -117977.1633 -117977.1421 -117977.2362 0.0257 -5.0739 Dipole moment in unit cell = -0.0000 0.0000 -7.0168 D Electric field for dipole correction = 0.000000 -0.000000 0.001939 Ry/Bohr/e siesta: 13 -117977.1608 -117977.0482 -117977.1468 0.0233 -5.0630 Dipole moment in unit cell = -0.0000 0.0000 -7.0308 D Electric field for dipole correction = 0.000000 -0.000000 0.001943 Ry/Bohr/e siesta: 14 -117977.1615 -117977.0442 -117977.1424 0.0143 -5.0621 Dipole moment in unit cell = -0.0000 0.0000 -7.1216 D Electric field for dipole correction = 0.000000 -0.000000 0.001968 Ry/Bohr/e siesta: 15 -117977.1595 -117977.0337 -117977.1305 0.0064 -5.0482 Dipole moment in unit cell = -0.0000 0.0000 -7.1309 D Electric field for dipole correction = 0.000000 -0.000000 0.001971 Ry/Bohr/e siesta: 16 -117977.1592 -117977.0289 -117977.1237 0.0052 -5.0457 Dipole moment in unit cell = -0.0000 0.0000 -7.1302 D Electric field for dipole correction = 0.000000 -0.000000 0.001971 Ry/Bohr/e siesta: 17 -117977.1589 -117977.0356 -117977.1305 0.0077 -5.0459 Dipole moment in unit cell = -0.0000 0.0000 -7.1243 D Electric field for dipole correction = 0.000000 -0.000000 0.001969 Ry/Bohr/e siesta: 18 -117977.1582 -117977.0366 -117977.1310 0.0064 -5.0460 Dipole moment in unit cell = -0.0000 0.0000 -7.0769 D Electric field for dipole correction = 0.000000 -0.000000 0.001956 Ry/Bohr/e siesta: 19 -117977.1582 -117977.0626 -117977.1575 0.0022 -5.0526 Dipole moment in unit cell = -0.0000 0.0000 -7.0715 D Electric field for dipole correction = 0.000000 -0.000000 0.001955 Ry/Bohr/e siesta: 20 -117977.1585 -117977.0650 -117977.1599 0.0022 -5.0537 Dipole moment in unit cell = -0.0000 0.0000 -7.0767 D Electric field for dipole correction = 0.000000 -0.000000 0.001956 Ry/Bohr/e siesta: 21 -117977.1584 -117977.0661 -117977.1609 0.0022 -5.0531 Dipole moment in unit cell = -0.0000 0.0000 -7.0885 D Electric field for dipole correction = 0.000000 -0.000000 0.001959 Ry/Bohr/e siesta: 22 -117977.1582 -117977.0813 -117977.1760 0.0018 -5.0510 Dipole moment in unit cell = -0.0000 0.0000 -7.0896 D Electric field for dipole correction = 0.000000 -0.000000 0.001960 Ry/Bohr/e siesta: 23 -117977.1583 -117977.0961 -117977.1907 0.0014 -5.0501 Dipole moment in unit cell = -0.0000 0.0000 -7.0911 D Electric field for dipole correction = 0.000000 -0.000000 0.001960 Ry/Bohr/e siesta: 24 -117977.1581 -117977.1037 -117977.1982 0.0011 -5.0497 Dipole moment in unit cell = -0.0000 0.0000 -7.0901 D Electric field for dipole correction = 0.000000 -0.000000 0.001960 Ry/Bohr/e siesta: 25 -117977.1582 -117977.1088 -117977.2034 0.0011 -5.0499 Dipole moment in unit cell = -0.0000 0.0000 -7.0897 D Electric field for dipole correction = 0.000000 -0.000000 0.001960 Ry/Bohr/e siesta: 26 -117977.1582 -117977.1100 -117977.2045 0.0011 -5.0499 Dipole moment in unit cell = -0.0000 0.0000 -7.0897 D Electric field for dipole correction = 0.000000 -0.000000 0.001960 Ry/Bohr/e siesta: 27 -117977.1581 -117977.1361 -117977.2307 0.0006 -5.0495 Dipole moment in unit cell = -0.0000 0.0000 -7.0908 D Electric field for dipole correction = 0.000000 -0.000000 0.001960 Ry/Bohr/e siesta: 28 -117977.1581 -117977.1381 -117977.2328 0.0006 -5.0493 Dipole moment in unit cell = -0.0000 0.0000 -7.0922 D Electric field for dipole correction = 0.000000 -0.000000 0.001960 Ry/Bohr/e siesta: 29 -117977.1581 -117977.1435 -117977.2382 0.0005 -5.0490 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: E_KS(eV) = -117977.1445 siesta: Atomic forces (eV/Ang): 1 -0.038511 -0.288156 -0.020410 2 -0.130001 -0.245721 -0.151237 3 0.165033 -0.141974 -0.043600 4 0.701134 -0.324565 -0.384833 5 -0.147686 0.103324 -0.156331 6 -0.212660 0.145463 -0.140779 7 -0.105061 0.182187 0.034528 8 -0.011261 -0.485998 -0.129600 9 0.239679 0.911639 -0.348451 10 -0.064214 0.133988 -0.102650 11 0.009389 0.064184 -0.174018 12 -0.376477 -0.468788 0.353037 13 -0.093586 -0.284577 0.377234 14 0.177743 0.034827 0.361573 15 0.217611 0.075433 0.214348 16 -0.193113 0.023681 0.671573 17 -0.025089 -0.005842 0.618208 18 0.406690 0.560932 0.194800 19 -0.000403 0.220680 0.255029 20 0.386497 -0.186767 0.155863 21 0.075761 -0.051957 0.368671 22 -0.593480 -0.153475 1.058763 23 -0.066603 0.100956 0.159813 24 0.255656 -0.110996 0.533248 25 0.004387 -0.009150 -0.012926 26 -0.049800 -0.029875 -0.041837 27 0.120472 0.103798 0.001690 28 0.101982 -0.086249 0.039498 29 -0.152546 0.167905 -0.032189 30 -0.048163 -0.267421 0.024439 31 0.001298 -0.004699 0.056706 32 -0.282326 0.101830 0.089925 33 -0.040002 -0.062553 0.009252 34 0.419293 0.130335 0.358377 35 0.031280 0.064047 -0.006916 36 0.114753 0.002933 0.053117 37 0.023271 -0.040665 0.140922 38 -0.091783 -0.030211 0.046969 39 0.040740 -0.301081 0.730247 40 -0.202708 0.190644 0.119943 41 -0.032503 -0.194823 0.165246 42 0.278717 0.078941 0.040257 43 0.030409 0.070541 0.073235 44 0.006226 0.327463 0.085932 45 0.001623 0.054536 0.112325 46 0.109013 -0.026017 0.442746 47 -0.027161 -0.028594 0.200669 48 -0.290795 0.099308 0.323135 49 0.042640 0.041391 0.205342 50 0.025443 -0.046504 0.109196 51 0.008473 -0.026933 -0.850339 52 0.026643 -0.060277 0.124380 53 -0.043198 0.057038 0.099853 54 -0.052206 -0.060727 0.136219 55 -0.007381 0.021902 0.099915 56 -0.007754 -0.038221 0.197921 57 0.022269 0.055477 0.118209 58 -0.042637 0.035850 -0.445211 59 -0.022331 0.052931 0.116533 60 0.044140 0.049289 -0.315237 61 -0.020606 -0.006796 0.046440 62 -0.045988 -0.045415 -0.056400 63 0.022275 0.002078 0.030489 64 0.061326 -0.039448 -0.080966 65 0.007005 0.002834 0.027864 66 -0.004209 0.024410 0.006516 67 0.072787 -0.073066 -0.160963 68 0.014459 0.069714 -0.170258 69 -0.084384 -0.072798 -0.156013 70 -0.027109 0.059435 -0.126800 71 0.014695 -0.040031 -0.074681 72 0.015195 0.038715 -0.066804 73 0.004329 0.007185 -0.028780 74 0.005117 0.011716 -0.009088 75 -0.002094 0.005475 -0.021269 76 -0.005163 0.012404 0.001582 77 0.002130 0.004120 -0.020603 78 0.005443 0.005899 0.025741 79 -0.006299 0.010557 0.032986 80 -0.004294 -0.014730 0.029206 81 0.009348 0.009622 0.025699 82 0.007116 -0.011562 0.023583 83 0.000011 0.005604 0.020289 84 -0.001434 -0.011336 0.027428 85 -0.002651 0.029529 0.081536 86 -0.009978 0.042871 0.067581 87 -0.000306 0.034420 0.087122 88 0.005443 0.041768 0.067518 89 0.000926 0.030558 0.090502 90 0.001445 0.038088 0.081178 91 -0.000523 -0.025714 -0.120038 92 -0.002241 -0.013877 -0.116607 93 -0.003980 -0.018717 -0.112666 94 -0.000711 -0.015090 -0.111870 95 0.003632 -0.021157 -0.117471 96 0.002363 -0.009255 -0.111064 97 -0.000307 0.023679 0.159641 98 -0.000837 0.019756 0.164683 99 0.000666 0.024301 0.159638 100 0.002520 0.020213 0.164080 101 0.000162 0.022290 0.157966 102 -0.000046 0.020169 0.161392 103 0.003156 -0.017168 0.020205 104 0.002625 -0.020034 0.018646 105 -0.002405 -0.016825 0.018987 106 -0.001692 -0.019422 0.016901 107 -0.000332 -0.014522 0.022976 108 0.000213 -0.018455 0.020683 109 0.000752 -0.169490 -0.170379 110 0.001727 -0.168480 -0.172875 111 -0.000273 -0.168731 -0.170723 112 -0.000381 -0.167218 -0.174322 113 -0.001604 -0.167929 -0.171214 114 -0.002274 -0.168670 -0.172498 115 -0.001746 0.067523 -0.204683 116 -0.001822 0.071520 -0.204348 117 -0.000196 0.067575 -0.202698 118 -0.000547 0.068917 -0.204544 119 0.001605 0.065032 -0.205562 120 0.000484 0.071091 -0.204265 121 -0.000427 0.067057 -0.341512 122 -0.000645 0.066194 -0.338533 123 0.000210 0.068017 -0.336021 124 0.000651 0.067095 -0.335270 125 0.000056 0.066728 -0.349060 126 0.000229 0.064588 -0.349654 127 -0.000043 -0.030102 -0.205513 128 -0.000079 -0.030593 -0.207875 129 0.000043 -0.030940 -0.210454 130 0.000061 -0.031056 -0.210067 131 0.000014 -0.028896 -0.197187 132 -0.000027 -0.028989 -0.196298 133 -1.102613 -0.541617 -1.422228 ---------------------------------------- Tot -0.433215 -0.628748 -0.438743 ---------------------------------------- Max 1.422228 Res 0.201477 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.422228 constrained Stress-tensor-Voigt (kbar): -18.47 -18.28 -12.12 0.36 0.24 0.66 (Free)E + p*V (eV/cell) -117923.3493 Target enthalpy (eV/cell) -117977.2390 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 1.854 -0.028 1.634 1.891 1.656 -0.075 -0.140 -0.079 0.006 0.006 0.004 0.006 0.006 2 6.735 1.851 -0.027 1.638 1.890 1.640 -0.076 -0.136 -0.075 0.006 0.006 0.004 0.006 0.006 3 6.732 1.850 -0.026 1.635 1.904 1.624 -0.074 -0.136 -0.075 0.006 0.006 0.004 0.006 0.007 4 6.658 1.876 -0.028 1.673 1.702 1.649 -0.074 -0.091 -0.073 0.005 0.005 0.005 0.005 0.005 5 6.718 1.852 -0.025 1.624 1.897 1.622 -0.074 -0.134 -0.073 0.006 0.006 0.004 0.006 0.006 6 6.740 1.853 -0.028 1.618 1.893 1.663 -0.076 -0.137 -0.075 0.006 0.006 0.004 0.006 0.006 7 6.740 1.846 -0.026 1.623 1.910 1.646 -0.076 -0.138 -0.075 0.007 0.006 0.004 0.006 0.006 8 6.725 1.850 -0.025 1.619 1.888 1.647 -0.073 -0.134 -0.076 0.006 0.006 0.004 0.006 0.006 9 6.665 1.877 -0.030 1.632 1.714 1.687 -0.071 -0.094 -0.076 0.005 0.005 0.005 0.006 0.006 10 6.740 1.856 -0.028 1.651 1.888 1.637 -0.079 -0.140 -0.073 0.006 0.006 0.004 0.006 0.006 11 6.721 1.852 -0.025 1.644 1.888 1.616 -0.075 -0.134 -0.073 0.006 0.006 0.004 0.006 0.006 12 6.784 1.845 -0.037 1.752 1.720 1.767 -0.096 -0.096 -0.101 0.008 0.005 0.007 0.006 0.006 25 6.805 1.859 -0.042 1.755 1.759 1.750 -0.102 -0.109 -0.099 0.007 0.008 0.006 0.008 0.007 26 6.804 1.859 -0.042 1.757 1.754 1.752 -0.103 -0.108 -0.101 0.007 0.008 0.005 0.008 0.007 27 6.797 1.858 -0.041 1.757 1.750 1.746 -0.102 -0.107 -0.098 0.006 0.008 0.006 0.008 0.006 28 6.810 1.858 -0.043 1.759 1.758 1.756 -0.102 -0.109 -0.103 0.007 0.008 0.006 0.008 0.007 29 6.805 1.858 -0.042 1.761 1.752 1.751 -0.103 -0.107 -0.100 0.007 0.008 0.006 0.008 0.006 30 6.815 1.858 -0.043 1.763 1.757 1.760 -0.103 -0.108 -0.103 0.006 0.008 0.006 0.008 0.007 31 6.808 1.859 -0.043 1.758 1.759 1.753 -0.102 -0.110 -0.101 0.007 0.008 0.006 0.008 0.007 32 6.810 1.858 -0.042 1.760 1.756 1.757 -0.103 -0.108 -0.101 0.007 0.008 0.006 0.007 0.006 33 6.805 1.859 -0.042 1.755 1.758 1.752 -0.101 -0.109 -0.101 0.007 0.008 0.006 0.008 0.007 34 6.836 1.864 -0.049 1.787 1.738 1.780 -0.111 -0.100 -0.110 0.007 0.009 0.006 0.009 0.007 35 6.807 1.860 -0.043 1.756 1.757 1.754 -0.101 -0.110 -0.101 0.007 0.008 0.006 0.008 0.007 36 6.803 1.858 -0.042 1.755 1.754 1.753 -0.102 -0.108 -0.100 0.007 0.008 0.006 0.007 0.006 49 6.821 1.854 -0.042 1.766 1.757 1.765 -0.104 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 50 6.822 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 1.782 1.761 1.776 -0.110 -0.103 -0.110 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 -0.104 -0.105 0.007 0.008 0.006 0.008 0.006 53 6.824 1.854 -0.042 1.768 1.758 1.767 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 54 6.822 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 55 6.823 1.856 -0.043 1.766 1.760 1.766 -0.104 -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 1.765 -0.105 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 57 6.822 1.855 -0.042 1.764 1.759 1.767 -0.104 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 58 6.837 1.856 -0.045 1.772 1.766 1.774 -0.108 -0.107 -0.108 0.007 0.008 0.006 0.008 0.007 59 6.824 1.855 -0.043 1.765 1.762 1.766 -0.104 -0.108 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.837 1.856 -0.045 1.773 1.764 1.775 -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 6.830 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 6.831 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 79 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 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 1.765 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 1.747 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 1.769 -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 1.787 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 1.736 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 1.731 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 1.736 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 1.731 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 11.133 0.324 0.248 1.953 1.974 1.962 1.975 1.948 0.011 0.009 0.011 0.010 0.011 0.231 0.232 0.232 14 11.143 0.323 0.249 1.958 1.972 1.960 1.974 1.950 0.011 0.010 0.011 0.010 0.011 0.232 0.236 0.236 15 11.151 0.341 0.241 1.956 1.975 1.965 1.977 1.951 0.010 0.009 0.011 0.009 0.010 0.236 0.234 0.227 16 11.169 0.349 0.238 1.957 1.974 1.966 1.974 1.960 0.010 0.008 0.011 0.009 0.010 0.232 0.235 0.238 17 11.169 0.350 0.238 1.960 1.973 1.965 1.975 1.957 0.010 0.009 0.011 0.008 0.010 0.239 0.236 0.230 18 11.152 0.324 0.249 1.961 1.977 1.967 1.973 1.965 0.008 0.007 0.009 0.008 0.009 0.218 0.235 0.242 19 11.132 0.316 0.254 1.949 1.973 1.961 1.972 1.952 0.011 0.010 0.012 0.010 0.012 0.234 0.234 0.232 20 11.160 0.334 0.244 1.969 1.976 1.968 1.975 1.960 0.008 0.007 0.009 0.008 0.008 0.232 0.236 0.226 21 11.136 0.322 0.250 1.949 1.974 1.962 1.973 1.955 0.011 0.010 0.011 0.010 0.011 0.233 0.234 0.232 22 11.228 0.362 0.272 1.980 1.974 1.955 1.976 1.980 0.005 0.008 0.007 0.008 0.005 0.244 0.230 0.222 23 11.118 0.302 0.261 1.947 1.972 1.959 1.972 1.948 0.012 0.011 0.012 0.010 0.012 0.233 0.235 0.232 24 11.170 0.359 0.232 1.964 1.976 1.968 1.976 1.953 0.009 0.008 0.011 0.008 0.010 0.231 0.233 0.233 37 11.180 0.355 0.227 1.974 1.979 1.973 1.979 1.973 0.006 0.005 0.007 0.005 0.006 0.231 0.225 0.235 38 11.167 0.338 0.236 1.973 1.979 1.972 1.979 1.972 0.006 0.005 0.007 0.005 0.006 0.232 0.225 0.231 39 11.158 0.298 0.261 1.975 1.979 1.969 1.979 1.973 0.005 0.005 0.006 0.005 0.006 0.228 0.233 0.236 40 11.175 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 0.227 0.230 41 11.175 0.343 0.234 1.974 1.979 1.972 1.979 1.973 0.006 0.005 0.007 0.005 0.006 0.230 0.226 0.235 42 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 43 11.167 0.339 0.235 1.973 1.978 1.971 1.978 1.973 0.006 0.006 0.008 0.006 0.006 0.232 0.224 0.233 44 11.177 0.345 0.233 1.975 1.978 1.973 1.978 1.973 0.006 0.005 0.007 0.006 0.006 0.232 0.225 0.235 45 11.171 0.341 0.234 1.973 1.978 1.972 1.978 1.974 0.006 0.005 0.007 0.006 0.006 0.232 0.224 0.234 46 11.163 0.316 0.249 1.975 1.979 1.971 1.979 1.975 0.006 0.005 0.006 0.005 0.005 0.231 0.229 0.231 47 11.174 0.347 0.231 1.973 1.978 1.972 1.978 1.974 0.006 0.006 0.007 0.006 0.006 0.232 0.224 0.234 48 11.157 0.299 0.259 1.974 1.979 1.971 1.979 1.974 0.006 0.005 0.006 0.005 0.006 0.232 0.232 0.232 61 11.166 0.323 0.241 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.232 62 11.170 0.323 0.243 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 11.166 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 0.228 0.232 64 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 65 11.167 0.324 0.241 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 11.153 0.309 0.248 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.229 0.224 0.231 67 11.171 0.336 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 0.339 0.234 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 11.173 0.338 0.234 1.976 1.980 1.974 1.979 1.976 0.006 0.005 0.007 0.005 0.006 0.232 0.229 0.229 70 11.172 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 0.229 0.231 71 11.170 0.339 0.232 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.228 0.229 72 11.171 0.340 0.232 1.976 1.980 1.973 1.979 1.975 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 0.321 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 1.974 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 0.201 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 2.309 1.336 0.010 0.169 0.266 0.183 0.028 0.057 0.036 0.035 0.042 0.057 0.045 0.045 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 4. Mean atomic displacement = 0.0436 * Maximum dynamic memory allocated = 1263 MB siesta: ============================== Begin CG move = 15 ============================== outcoor: Atomic coordinates (fractional): 0.48284843 0.42507112 0.37679073 1 1 O 0.48378521 0.92067966 0.37578967 1 2 O 0.98437797 0.17149775 0.37499653 1 3 O 1.00621127 0.66585094 0.38217472 1 4 O 0.65191773 0.17121512 0.37498647 1 5 O 0.65424359 0.67150170 0.37734182 1 6 O 0.81938259 0.42149890 0.37460458 1 7 O 0.81961491 0.92205344 0.37442410 1 8 O 0.15584581 0.43130469 0.38231171 1 9 O 0.15087775 0.91920158 0.37737970 1 10 O 0.31739020 0.17073842 0.37519193 1 11 O 0.31204093 0.66876500 0.37976919 1 12 O 0.64973679 0.33973341 0.36573460 2 13 Zn 0.65031652 0.83743019 0.36485626 2 14 Zn 0.98703294 0.33870847 0.36699215 2 15 Zn 0.98692605 0.83334721 0.36552843 2 16 Zn 0.31759441 0.33878902 0.36544277 2 17 Zn 0.31546978 0.83748247 0.36605045 2 18 Zn 0.48450692 0.08668052 0.36459859 2 19 Zn 0.48783607 0.58938917 0.36585926 2 20 Zn 0.15049239 0.08596743 0.36491515 2 21 Zn 0.14271741 0.57793830 0.35597947 2 22 Zn 0.81829158 0.08814610 0.36452606 2 23 Zn 0.82035922 0.59023750 0.36643072 2 24 Zn 0.65042312 0.32982440 0.32240292 1 25 O 0.65081468 0.82825581 0.32212915 1 26 O 0.98682821 0.33069407 0.32337910 1 27 O 0.98490901 0.82765819 0.32279390 1 28 O 0.31680656 0.33021679 0.32263659 1 29 O 0.31736224 0.82795514 0.32353645 1 30 O 0.48416188 0.08037265 0.32157648 1 31 O 0.48514059 0.58156106 0.32286669 1 32 O 0.15143205 0.07991572 0.32189682 1 33 O 0.14937691 0.58044475 0.31670413 1 34 O 0.81767782 0.08076610 0.32159757 1 35 O 0.81892799 0.58202376 0.32302756 1 36 O 0.81831743 0.41264053 0.30961643 2 37 Zn 0.81826534 0.91265501 0.30939621 2 38 Zn 0.15066698 0.40856136 0.30696863 2 39 Zn 0.15229110 0.91167449 0.30922898 2 40 Zn 0.48453235 0.41354394 0.30924761 2 41 Zn 0.48266450 0.91209128 0.30939176 2 42 Zn 0.65077351 0.16304869 0.30797914 2 43 Zn 0.65186478 0.66108147 0.30801194 2 44 Zn 0.31761814 0.16283184 0.30798676 2 45 Zn 0.32491661 0.66539701 0.30687817 2 46 Zn 0.98474887 0.16389781 0.30835426 2 47 Zn 0.97801323 0.66490121 0.30681386 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 0.21580775 0.61843122 0.40870993 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 -9.0365 D Electric field for dipole correction = 0.000000 -0.000000 0.002498 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117978.4989 -117976.3140 -117976.4086 0.7120 -5.1448 Dipole moment in unit cell = 0.0000 -0.0000 19.9722 D Electric field for dipole correction = -0.000000 0.000000 -0.005520 Ry/Bohr/e siesta: 2 -118065.7432 -117970.4793 -117970.5351 2.1341 -1.9427 Dipole moment in unit cell = -0.0000 0.0000 -7.9714 D Electric field for dipole correction = 0.000000 -0.000000 0.002203 Ry/Bohr/e siesta: 3 -117977.9270 -117976.3744 -117976.5351 0.5853 -5.1281 Dipole moment in unit cell = -0.0000 0.0000 -6.8624 D Electric field for dipole correction = 0.000000 -0.000000 0.001897 Ry/Bohr/e siesta: 4 -117977.6042 -117976.4104 -117976.4764 0.3074 -5.0687 Dipole moment in unit cell = -0.0000 0.0000 -7.2013 D Electric field for dipole correction = 0.000000 -0.000000 0.001990 Ry/Bohr/e siesta: 5 -117977.6344 -117976.4171 -117976.5043 0.4082 -5.0747 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: 6 -117977.5260 -117976.4615 -117976.5377 0.1167 -5.0287 Dipole moment in unit cell = -0.0000 0.0000 -7.2804 D Electric field for dipole correction = 0.000000 -0.000000 0.002012 Ry/Bohr/e siesta: 7 -117977.5695 -117976.4763 -117976.5702 0.3078 -5.0313 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: 8 -117977.5551 -117976.4938 -117976.5692 0.2704 -5.0225 Dipole moment in unit cell = -0.0000 0.0000 -7.1826 D Electric field for dipole correction = 0.000000 -0.000000 0.001985 Ry/Bohr/e siesta: 9 -117977.5306 -117976.5635 -117976.6408 0.2033 -5.0197 Dipole moment in unit cell = -0.0000 0.0000 -7.0970 D Electric field for dipole correction = 0.000000 -0.000000 0.001962 Ry/Bohr/e siesta: 10 -117977.5177 -117976.6626 -117976.7422 0.1528 -5.0220 Dipole moment in unit cell = -0.0000 0.0000 -6.9401 D Electric field for dipole correction = 0.000000 -0.000000 0.001918 Ry/Bohr/e siesta: 11 -117977.4976 -117976.8228 -117976.9030 0.0383 -5.0183 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: 12 -117977.4960 -117976.9104 -117976.9988 0.0300 -5.0247 Dipole moment in unit cell = -0.0000 0.0000 -6.8539 D Electric field for dipole correction = 0.000000 -0.000000 0.001894 Ry/Bohr/e siesta: 13 -117977.4999 -117977.0784 -117977.1694 0.0256 -5.0313 Dipole moment in unit cell = -0.0000 0.0000 -6.8587 D Electric field for dipole correction = 0.000000 -0.000000 0.001896 Ry/Bohr/e siesta: 14 -117977.4991 -117977.1563 -117977.2437 0.0193 -5.0341 Dipole moment in unit cell = -0.0000 0.0000 -6.8936 D Electric field for dipole correction = 0.000000 -0.000000 0.001905 Ry/Bohr/e siesta: 15 -117977.4957 -117977.1889 -117977.2766 0.0168 -5.0290 Dipole moment in unit cell = -0.0000 0.0000 -6.9015 D Electric field for dipole correction = 0.000000 -0.000000 0.001908 Ry/Bohr/e siesta: 16 -117977.4940 -117977.2446 -117977.3338 0.0125 -5.0278 Dipole moment in unit cell = -0.0000 0.0000 -6.9220 D Electric field for dipole correction = 0.000000 -0.000000 0.001913 Ry/Bohr/e siesta: 17 -117977.4915 -117977.3749 -117977.4646 0.0305 -5.0263 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: 18 -117977.4922 -117977.4199 -117977.5117 0.0071 -5.0330 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 -117977.4922 -117977.4184 -117977.5081 0.0097 -5.0332 Dipole moment in unit cell = -0.0000 0.0000 -6.9409 D Electric field for dipole correction = 0.000000 -0.000000 0.001918 Ry/Bohr/e siesta: 20 -117977.4922 -117977.4215 -117977.5109 0.0150 -5.0311 Dipole moment in unit cell = -0.0000 0.0000 -6.9437 D Electric field for dipole correction = 0.000000 -0.000000 0.001919 Ry/Bohr/e siesta: 21 -117977.4913 -117977.4371 -117977.5261 0.0059 -5.0279 Dipole moment in unit cell = -0.0000 0.0000 -6.9390 D Electric field for dipole correction = 0.000000 -0.000000 0.001918 Ry/Bohr/e siesta: 22 -117977.4912 -117977.4424 -117977.5319 0.0042 -5.0276 Dipole moment in unit cell = -0.0000 0.0000 -6.9398 D Electric field for dipole correction = 0.000000 -0.000000 0.001918 Ry/Bohr/e siesta: 23 -117977.4911 -117977.4532 -117977.5425 0.0041 -5.0267 Dipole moment in unit cell = -0.0000 0.0000 -6.9356 D Electric field for dipole correction = 0.000000 -0.000000 0.001917 Ry/Bohr/e siesta: 24 -117977.4909 -117977.4561 -117977.5454 0.0031 -5.0269 Dipole moment in unit cell = -0.0000 0.0000 -6.9199 D Electric field for dipole correction = 0.000000 -0.000000 0.001913 Ry/Bohr/e siesta: 25 -117977.4907 -117977.4569 -117977.5464 0.0025 -5.0289 Dipole moment in unit cell = -0.0000 0.0000 -6.9195 D Electric field for dipole correction = 0.000000 -0.000000 0.001913 Ry/Bohr/e siesta: 26 -117977.4907 -117977.4563 -117977.5460 0.0022 -5.0291 Dipole moment in unit cell = -0.0000 0.0000 -6.9099 D Electric field for dipole correction = 0.000000 -0.000000 0.001910 Ry/Bohr/e siesta: 27 -117977.4906 -117977.4628 -117977.5525 0.0013 -5.0305 Dipole moment in unit cell = -0.0000 0.0000 -6.9081 D Electric field for dipole correction = 0.000000 -0.000000 0.001909 Ry/Bohr/e siesta: 28 -117977.4906 -117977.4658 -117977.5557 0.0012 -5.0308 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: 29 -117977.4905 -117977.4723 -117977.5622 0.0013 -5.0309 Dipole moment in unit cell = -0.0000 0.0000 -6.9118 D Electric field for dipole correction = 0.000000 -0.000000 0.001910 Ry/Bohr/e siesta: 30 -117977.4905 -117977.4773 -117977.5672 0.0012 -5.0306 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: 31 -117977.4906 -117977.4787 -117977.5685 0.0012 -5.0304 Dipole moment in unit cell = -0.0000 0.0000 -6.9167 D Electric field for dipole correction = 0.000000 -0.000000 0.001912 Ry/Bohr/e siesta: 32 -117977.4906 -117977.4808 -117977.5707 0.0010 -5.0303 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: 33 -117977.4906 -117977.4834 -117977.5732 0.0008 -5.0301 Dipole moment in unit cell = -0.0000 0.0000 -6.9175 D Electric field for dipole correction = 0.000000 -0.000000 0.001912 Ry/Bohr/e siesta: 34 -117977.4906 -117977.4861 -117977.5759 0.0007 -5.0298 Dipole moment in unit cell = -0.0000 0.0000 -6.9158 D Electric field for dipole correction = 0.000000 -0.000000 0.001912 Ry/Bohr/e siesta: 35 -117977.4906 -117977.4863 -117977.5761 0.0007 -5.0301 Dipole moment in unit cell = -0.0000 0.0000 -6.9163 D Electric field for dipole correction = 0.000000 -0.000000 0.001912 Ry/Bohr/e siesta: 36 -117977.4906 -117977.4865 -117977.5763 0.0007 -5.0300 Dipole moment in unit cell = -0.0000 0.0000 -6.9174 D Electric field for dipole correction = 0.000000 -0.000000 0.001912 Ry/Bohr/e siesta: 37 -117977.4906 -117977.4858 -117977.5756 0.0003 -5.0299 Dipole moment in unit cell = -0.0000 0.0000 -6.9174 D Electric field for dipole correction = 0.000000 -0.000000 0.001912 Ry/Bohr/e siesta: E_KS(eV) = -117977.4864 siesta: Atomic forces (eV/Ang): 1 -0.003222 -0.378875 -0.135098 2 0.005822 -0.150823 -0.187509 3 0.180144 -0.112490 -0.051227 4 0.793404 -0.345420 -0.361983 5 -0.147566 0.042746 -0.170373 6 -0.123051 0.169944 -0.159207 7 -0.081045 0.148828 -0.015129 8 -0.017464 -0.462732 -0.225711 9 0.321069 1.022437 -0.435362 10 -0.112438 0.156832 -0.157309 11 -0.013903 0.056846 -0.181664 12 -0.178059 -0.390079 0.244786 13 -0.016836 -0.247522 0.205822 14 0.194293 0.062466 0.471114 15 0.143997 0.019980 0.436729 16 -0.165441 -0.022677 0.600268 17 -0.011093 -0.090792 0.584817 18 0.345906 0.683998 -0.066816 19 -0.011942 0.189035 0.384953 20 0.428646 -0.162749 -0.087083 21 0.098061 -0.044063 0.497017 22 -0.580667 -0.086779 1.208017 23 -0.080242 0.000715 0.248987 24 0.151643 -0.140962 0.446232 25 0.017484 -0.006920 -0.007369 26 -0.042504 -0.014224 -0.027048 27 0.092865 0.109310 0.048625 28 0.089908 -0.075678 0.119726 29 -0.119762 0.144692 0.027453 30 -0.041727 -0.260463 0.018069 31 -0.002461 0.005469 0.053106 32 -0.259574 0.068325 0.100913 33 -0.029407 -0.039545 0.003617 34 0.407289 0.131088 0.177856 35 0.024601 0.056904 -0.011659 36 0.061272 -0.029586 0.119904 37 0.014597 -0.020695 0.120840 38 -0.076993 -0.032061 0.050664 39 0.043630 -0.343963 0.843357 40 -0.202943 0.168669 0.092378 41 -0.049879 -0.169704 0.143409 42 0.250695 0.069129 0.018672 43 0.024120 0.076284 0.091253 44 -0.018125 0.313053 0.138328 45 -0.003127 0.078297 0.163224 46 0.144093 0.021760 0.340227 47 -0.023223 -0.021907 0.250929 48 -0.329137 0.119572 0.246601 49 0.051590 0.046577 0.314396 50 0.032344 -0.056608 0.170255 51 0.006920 -0.028378 -0.910385 52 0.026869 -0.068495 0.196520 53 -0.050092 0.060429 0.179447 54 -0.059882 -0.068494 0.200231 55 -0.009596 0.023535 0.157656 56 -0.003551 -0.052828 0.289357 57 0.027489 0.067395 0.213553 58 -0.052227 0.033659 -0.380554 59 -0.025749 0.061211 0.192194 60 0.054117 0.046112 -0.188294 61 -0.020135 -0.002335 0.053991 62 -0.048760 -0.046780 -0.069324 63 0.026392 0.003694 0.033743 64 0.059261 -0.037147 -0.087545 65 0.002575 0.005147 0.032376 66 0.000573 0.040009 0.019586 67 0.085488 -0.082046 -0.174585 68 0.014808 0.068824 -0.174319 69 -0.097837 -0.086215 -0.171845 70 -0.026765 0.064258 -0.133670 71 0.015767 -0.047664 -0.072850 72 0.014425 0.043226 -0.065164 73 0.004710 0.006464 -0.029933 74 0.005508 0.011255 -0.007139 75 -0.003064 0.005156 -0.021563 76 -0.005013 0.011572 0.002947 77 0.002631 0.003654 -0.020052 78 0.004944 0.004308 0.032298 79 -0.007435 0.012381 0.036722 80 -0.005122 -0.015390 0.029303 81 0.010573 0.012135 0.028163 82 0.007833 -0.012864 0.024663 83 -0.000071 0.007509 0.021644 84 -0.001474 -0.012580 0.029041 85 -0.003349 0.028360 0.082805 86 -0.011142 0.044360 0.066518 87 0.000025 0.032931 0.087379 88 0.006735 0.043432 0.067464 89 0.001275 0.029690 0.091809 90 0.001327 0.038639 0.080878 91 -0.000908 -0.026951 -0.122322 92 -0.002045 -0.013641 -0.116412 93 -0.004530 -0.019163 -0.113043 94 -0.000662 -0.014056 -0.111216 95 0.004542 -0.021301 -0.117996 96 0.002151 -0.008737 -0.110478 97 -0.000399 0.024117 0.159201 98 -0.001090 0.019247 0.164485 99 0.000868 0.024699 0.158948 100 0.002747 0.019767 0.163962 101 0.000056 0.022604 0.157039 102 -0.000009 0.019907 0.161048 103 0.003273 -0.017098 0.019947 104 0.002653 -0.020298 0.017907 105 -0.002627 -0.016828 0.018847 106 -0.001715 -0.019608 0.016183 107 -0.000277 -0.014394 0.023211 108 0.000149 -0.018551 0.019982 109 0.000945 -0.169759 -0.169775 110 0.001790 -0.168397 -0.172539 111 -0.000352 -0.169053 -0.170184 112 -0.000360 -0.167007 -0.174255 113 -0.001696 -0.168199 -0.170516 114 -0.002347 -0.168658 -0.172182 115 -0.001924 0.067248 -0.204291 116 -0.001857 0.071951 -0.203900 117 -0.000154 0.067299 -0.202199 118 -0.000540 0.069315 -0.204076 119 0.001748 0.064834 -0.205275 120 0.000509 0.071495 -0.203785 121 -0.000492 0.067144 -0.342186 122 -0.000669 0.066059 -0.339162 123 0.000235 0.068103 -0.336749 124 0.000686 0.066954 -0.335899 125 0.000080 0.066843 -0.349710 126 0.000231 0.064452 -0.350276 127 -0.000048 -0.030021 -0.205105 128 -0.000078 -0.030520 -0.207464 129 0.000045 -0.030862 -0.210049 130 0.000064 -0.030989 -0.209657 131 0.000018 -0.028805 -0.196776 132 -0.000029 -0.028906 -0.195894 133 -1.716387 -0.864319 -1.802310 ---------------------------------------- Tot -0.593780 -0.820316 -0.499859 ---------------------------------------- Max 1.802310 Res 0.226967 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.802310 constrained Stress-tensor-Voigt (kbar): -17.32 -17.12 -10.56 0.30 0.37 0.90 (Free)E + p*V (eV/cell) -117927.9489 Target enthalpy (eV/cell) -117977.5762 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 6.743 1.856 -0.029 1.632 1.893 1.657 -0.074 -0.141 -0.079 0.006 0.006 0.004 0.006 0.006 2 6.732 1.853 -0.027 1.637 1.888 1.638 -0.076 -0.135 -0.074 0.006 0.006 0.004 0.006 0.006 3 6.731 1.850 -0.026 1.636 1.904 1.622 -0.073 -0.136 -0.075 0.006 0.006 0.004 0.006 0.006 4 6.640 1.870 -0.025 1.689 1.663 1.644 -0.075 -0.081 -0.071 0.005 0.005 0.004 0.005 0.005 5 6.716 1.853 -0.025 1.626 1.894 1.620 -0.074 -0.134 -0.073 0.006 0.006 0.004 0.006 0.006 6 6.738 1.855 -0.028 1.615 1.896 1.659 -0.076 -0.137 -0.074 0.006 0.006 0.004 0.006 0.006 7 6.742 1.846 -0.026 1.625 1.912 1.645 -0.076 -0.139 -0.075 0.007 0.006 0.004 0.006 0.006 8 6.721 1.851 -0.025 1.621 1.883 1.644 -0.073 -0.133 -0.076 0.006 0.006 0.004 0.006 0.006 9 6.644 1.874 -0.026 1.624 1.674 1.700 -0.069 -0.084 -0.075 0.004 0.005 0.005 0.005 0.006 10 6.738 1.858 -0.029 1.651 1.887 1.633 -0.079 -0.140 -0.073 0.006 0.006 0.004 0.006 0.006 11 6.719 1.853 -0.025 1.644 1.886 1.614 -0.074 -0.134 -0.073 0.006 0.006 0.004 0.006 0.006 12 6.787 1.844 -0.036 1.757 1.710 1.777 -0.096 -0.096 -0.103 0.008 0.005 0.006 0.006 0.006 25 6.801 1.859 -0.041 1.753 1.756 1.748 -0.101 -0.109 -0.098 0.007 0.008 0.005 0.008 0.006 26 6.802 1.859 -0.042 1.755 1.754 1.751 -0.102 -0.108 -0.100 0.007 0.008 0.005 0.008 0.007 27 6.792 1.858 -0.040 1.756 1.744 1.744 -0.101 -0.106 -0.097 0.006 0.008 0.006 0.007 0.006 28 6.805 1.858 -0.042 1.757 1.753 1.756 -0.101 -0.107 -0.102 0.006 0.007 0.006 0.008 0.007 29 6.799 1.858 -0.041 1.761 1.747 1.749 -0.103 -0.106 -0.099 0.006 0.008 0.006 0.008 0.006 30 6.809 1.858 -0.042 1.761 1.751 1.758 -0.102 -0.107 -0.102 0.006 0.007 0.006 0.008 0.007 31 6.807 1.860 -0.043 1.757 1.758 1.752 -0.101 -0.109 -0.101 0.007 0.008 0.006 0.008 0.007 32 6.806 1.858 -0.042 1.758 1.752 1.755 -0.102 -0.107 -0.100 0.007 0.008 0.006 0.007 0.006 33 6.803 1.859 -0.042 1.754 1.757 1.750 -0.101 -0.109 -0.101 0.007 0.008 0.005 0.008 0.006 34 6.832 1.866 -0.050 1.791 1.721 1.783 -0.112 -0.095 -0.111 0.007 0.009 0.006 0.009 0.007 35 6.806 1.860 -0.043 1.756 1.756 1.753 -0.101 -0.109 -0.101 0.007 0.008 0.006 0.008 0.007 36 6.798 1.859 -0.041 1.754 1.749 1.751 -0.101 -0.107 -0.099 0.007 0.008 0.006 0.007 0.006 49 6.819 1.854 -0.041 1.765 1.756 1.764 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 50 6.821 1.854 -0.042 1.768 1.756 1.765 -0.105 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.844 1.856 -0.046 1.783 1.761 1.777 -0.110 -0.102 -0.110 0.007 0.008 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 6.823 1.854 -0.042 1.767 1.757 1.767 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 54 6.821 1.855 -0.042 1.769 1.755 1.764 -0.105 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.823 1.856 -0.042 1.765 1.759 1.766 -0.104 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 56 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 57 6.820 1.855 -0.042 1.763 1.759 1.766 -0.104 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 58 6.836 1.856 -0.044 1.772 1.765 1.774 -0.108 -0.107 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.823 1.856 -0.043 1.764 1.761 1.766 -0.104 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 60 6.835 1.856 -0.044 1.771 1.763 1.774 -0.107 -0.107 -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 6.831 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 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 -0.105 0.007 0.008 0.006 0.009 0.007 77 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 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 6.817 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 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 6.817 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 1.765 1.747 1.769 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.766 1.747 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 1.769 -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 1.787 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 -0.113 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 1.736 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 1.731 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 1.736 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 1.731 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 11.137 0.331 0.244 1.954 1.975 1.963 1.976 1.949 0.011 0.009 0.011 0.009 0.011 0.230 0.232 0.231 14 11.151 0.332 0.246 1.959 1.972 1.962 1.973 1.951 0.010 0.009 0.011 0.009 0.011 0.232 0.237 0.237 15 11.163 0.357 0.232 1.958 1.976 1.967 1.977 1.953 0.010 0.009 0.011 0.008 0.010 0.236 0.233 0.224 16 11.182 0.366 0.230 1.958 1.975 1.967 1.974 1.963 0.009 0.008 0.011 0.009 0.009 0.229 0.235 0.239 17 11.182 0.365 0.230 1.962 1.973 1.967 1.976 1.959 0.009 0.009 0.011 0.008 0.009 0.240 0.236 0.228 18 11.154 0.328 0.246 1.961 1.977 1.967 1.973 1.966 0.008 0.007 0.009 0.008 0.009 0.217 0.235 0.242 19 11.138 0.324 0.250 1.950 1.972 1.962 1.972 1.954 0.011 0.010 0.012 0.010 0.011 0.234 0.234 0.232 20 11.162 0.339 0.241 1.970 1.976 1.969 1.975 1.960 0.008 0.007 0.009 0.008 0.008 0.231 0.236 0.225 21 11.142 0.329 0.246 1.949 1.973 1.963 1.973 1.957 0.011 0.010 0.011 0.010 0.011 0.233 0.234 0.231 22 11.230 0.380 0.269 1.981 1.974 1.951 1.976 1.981 0.005 0.009 0.007 0.008 0.005 0.241 0.223 0.219 23 11.123 0.309 0.257 1.948 1.972 1.960 1.972 1.950 0.012 0.010 0.012 0.010 0.012 0.233 0.235 0.231 24 11.182 0.376 0.223 1.966 1.977 1.970 1.977 1.954 0.009 0.008 0.010 0.008 0.009 0.231 0.233 0.230 37 11.188 0.369 0.220 1.974 1.979 1.973 1.979 1.973 0.006 0.005 0.008 0.005 0.006 0.230 0.224 0.236 38 11.172 0.346 0.231 1.973 1.979 1.972 1.979 1.973 0.006 0.005 0.007 0.005 0.006 0.233 0.225 0.231 39 11.161 0.299 0.261 1.976 1.979 1.969 1.978 1.973 0.005 0.005 0.006 0.005 0.006 0.228 0.234 0.237 40 11.179 0.354 0.228 1.974 1.979 1.972 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.234 0.226 0.230 41 11.181 0.354 0.228 1.974 1.979 1.972 1.979 1.973 0.006 0.005 0.007 0.005 0.006 0.230 0.226 0.236 42 11.176 0.347 0.231 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 43 11.171 0.346 0.231 1.974 1.978 1.971 1.978 1.974 0.006 0.006 0.008 0.006 0.006 0.232 0.223 0.233 44 11.183 0.356 0.227 1.976 1.978 1.973 1.978 1.973 0.006 0.005 0.007 0.006 0.006 0.232 0.225 0.235 45 11.176 0.351 0.229 1.973 1.978 1.973 1.978 1.975 0.006 0.005 0.007 0.006 0.006 0.231 0.224 0.234 46 11.169 0.324 0.245 1.976 1.979 1.972 1.979 1.975 0.006 0.005 0.006 0.005 0.005 0.231 0.230 0.231 47 11.179 0.356 0.226 1.973 1.978 1.972 1.978 1.974 0.006 0.006 0.007 0.006 0.006 0.232 0.224 0.234 48 11.161 0.303 0.257 1.975 1.979 1.971 1.979 1.974 0.006 0.005 0.006 0.005 0.005 0.233 0.233 0.232 61 11.167 0.324 0.241 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.232 62 11.172 0.324 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 0.232 63 11.166 0.323 0.241 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 11.170 0.323 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 65 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 66 11.151 0.309 0.248 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.228 0.223 0.231 67 11.172 0.336 0.235 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 11.175 0.340 0.233 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.230 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 0.232 0.230 0.229 70 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 0.230 0.229 0.231 71 11.171 0.340 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.228 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 0.005 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 0.321 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 1.974 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.227 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 0.372 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 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 0.201 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 2.263 1.215 0.011 0.190 0.254 0.199 0.037 0.060 0.045 0.044 0.043 0.063 0.046 0.056 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1266 MB siesta: ============================== Begin CG move = 16 ============================== outcoor: Atomic coordinates (fractional): 0.48256930 0.42601367 0.37781248 1 1 O 0.48290760 0.92012784 0.37657225 1 2 O 0.98470150 0.17164215 0.37558144 1 3 O 1.01292771 0.66404016 0.38405076 1 4 O 0.65184551 0.17156185 0.37551622 1 5 O 0.65433972 0.67153621 0.37833418 1 6 O 0.81963787 0.42189427 0.37519753 1 7 O 0.82012226 0.92160246 0.37492491 1 8 O 0.15722223 0.43538644 0.38438248 1 9 O 0.15130490 0.91883601 0.37850482 1 10 O 0.31731665 0.17119866 0.37574435 1 11 O 0.31074695 0.66799990 0.38060584 1 12 O 0.64913199 0.34009522 0.36633656 2 13 Zn 0.65001719 0.83731112 0.36525808 2 14 Zn 0.98804271 0.33924708 0.36786183 2 15 Zn 0.98774199 0.83215471 0.36625590 2 16 Zn 0.31759203 0.33957560 0.36613709 2 17 Zn 0.31535596 0.83675368 0.36685730 2 18 Zn 0.48443306 0.08651498 0.36491252 2 19 Zn 0.48771537 0.58965073 0.36667589 2 20 Zn 0.15050815 0.08535111 0.36534226 2 21 Zn 0.14277356 0.57700996 0.35527096 2 22 Zn 0.81838636 0.08836187 0.36477603 2 23 Zn 0.82120234 0.59064918 0.36730975 2 24 Zn 0.65031496 0.32998146 0.32274161 1 25 O 0.65073139 0.82813691 0.32237890 1 26 O 0.98752758 0.33106647 0.32394509 1 27 O 0.98510349 0.82732436 0.32324098 1 28 O 0.31634578 0.33065513 0.32303854 1 29 O 0.31722154 0.82785557 0.32410485 1 30 O 0.48417592 0.08024397 0.32182918 1 31 O 0.48530969 0.58163649 0.32343112 1 32 O 0.15138674 0.07962510 0.32219145 1 33 O 0.14924189 0.58040062 0.31650854 1 34 O 0.81773083 0.08082716 0.32181168 1 35 O 0.81928181 0.58229573 0.32363223 1 36 O 0.81853248 0.41258421 0.30982193 2 37 Zn 0.81828892 0.91260528 0.30950017 2 38 Zn 0.15056717 0.40752102 0.30680712 2 39 Zn 0.15236921 0.91160774 0.30934763 2 40 Zn 0.48453155 0.41355667 0.30937965 2 41 Zn 0.48256136 0.91200002 0.30950917 2 42 Zn 0.65074290 0.16315987 0.30810859 2 43 Zn 0.65201581 0.66098420 0.30818038 2 44 Zn 0.31757916 0.16280851 0.30813182 2 45 Zn 0.32648131 0.66573312 0.30707418 2 46 Zn 0.98481625 0.16411518 0.30858006 2 47 Zn 0.97634491 0.66525098 0.30688002 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 0.20725137 0.61445090 0.40777191 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 -9.1189 D Electric field for dipole correction = 0.000000 -0.000000 0.002520 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117978.8304 -117976.8054 -117976.8952 0.6020 -5.1141 Dipole moment in unit cell = 0.0000 -0.0000 18.5421 D Electric field for dipole correction = -0.000000 0.000000 -0.005125 Ry/Bohr/e siesta: 2 -118054.8532 -117971.9775 -117972.0392 2.1330 -2.1170 Dipole moment in unit cell = -0.0000 0.0000 -8.0334 D Electric field for dipole correction = 0.000000 -0.000000 0.002220 Ry/Bohr/e siesta: 3 -117978.3278 -117976.8700 -117977.0237 0.5095 -5.1159 Dipole moment in unit cell = -0.0000 0.0000 -6.9966 D Electric field for dipole correction = 0.000000 -0.000000 0.001934 Ry/Bohr/e siesta: 4 -117978.0651 -117976.9102 -117976.9802 0.3797 -5.0752 Dipole moment in unit cell = -0.0000 0.0000 -7.0791 D Electric field for dipole correction = 0.000000 -0.000000 0.001957 Ry/Bohr/e siesta: 5 -117978.0590 -117976.9144 -117976.9986 0.3821 -5.0728 Dipole moment in unit cell = -0.0000 0.0000 -6.7368 D Electric field for dipole correction = 0.000000 -0.000000 0.001862 Ry/Bohr/e siesta: 6 -117977.9206 -117976.9734 -117977.0559 0.1713 -5.0024 Dipole moment in unit cell = -0.0000 0.0000 -7.0415 D Electric field for dipole correction = 0.000000 -0.000000 0.001946 Ry/Bohr/e siesta: 7 -117977.9317 -117976.9949 -117977.0830 0.2295 -4.9941 Dipole moment in unit cell = -0.0000 0.0000 -7.0720 D Electric field for dipole correction = 0.000000 -0.000000 0.001955 Ry/Bohr/e siesta: 8 -117977.9404 -117976.9882 -117977.0668 0.2490 -4.9998 Dipole moment in unit cell = -0.0000 0.0000 -7.0494 D Electric field for dipole correction = 0.000000 -0.000000 0.001948 Ry/Bohr/e siesta: 9 -117977.9304 -117977.0333 -117977.1112 0.2264 -4.9984 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: 10 -117977.9018 -117977.1254 -117977.2014 0.1227 -4.9859 Dipole moment in unit cell = -0.0000 0.0000 -6.7258 D Electric field for dipole correction = 0.000000 -0.000000 0.001859 Ry/Bohr/e siesta: 11 -117977.8860 -117977.2246 -117977.3032 0.0498 -4.9833 Dipole moment in unit cell = -0.0000 0.0000 -6.6322 D Electric field for dipole correction = 0.000000 -0.000000 0.001833 Ry/Bohr/e siesta: 12 -117977.8841 -117977.2918 -117977.3773 0.0440 -4.9949 Dipole moment in unit cell = -0.0000 0.0000 -6.4876 D Electric field for dipole correction = 0.000000 -0.000000 0.001793 Ry/Bohr/e siesta: 13 -117977.8945 -117977.4881 -117977.5738 0.0376 -5.0274 Dipole moment in unit cell = -0.0000 0.0000 -6.6137 D Electric field for dipole correction = 0.000000 -0.000000 0.001828 Ry/Bohr/e siesta: 14 -117977.9028 -117977.5062 -117977.5887 0.1077 -5.0320 Dipole moment in unit cell = -0.0000 0.0000 -6.5862 D Electric field for dipole correction = 0.000000 -0.000000 0.001820 Ry/Bohr/e siesta: 15 -117977.8843 -117977.6364 -117977.7137 0.0388 -5.0022 Dipole moment in unit cell = -0.0000 0.0000 -6.6446 D Electric field for dipole correction = 0.000000 -0.000000 0.001837 Ry/Bohr/e siesta: 16 -117977.8825 -117977.6596 -117977.7464 0.0468 -4.9940 Dipole moment in unit cell = -0.0000 0.0000 -6.6274 D Electric field for dipole correction = 0.000000 -0.000000 0.001832 Ry/Bohr/e siesta: 17 -117977.8833 -117977.6558 -117977.7429 0.0217 -5.0011 Dipole moment in unit cell = -0.0000 0.0000 -6.6530 D Electric field for dipole correction = 0.000000 -0.000000 0.001839 Ry/Bohr/e siesta: 18 -117977.8817 -117977.6879 -117977.7732 0.0252 -4.9978 Dipole moment in unit cell = -0.0000 0.0000 -6.7058 D Electric field for dipole correction = 0.000000 -0.000000 0.001853 Ry/Bohr/e siesta: 19 -117977.8795 -117977.7905 -117977.8762 0.0081 -4.9978 Dipole moment in unit cell = -0.0000 0.0000 -6.7386 D Electric field for dipole correction = 0.000000 -0.000000 0.001863 Ry/Bohr/e siesta: 20 -117977.8789 -117977.8231 -117977.9079 0.0098 -4.9939 Dipole moment in unit cell = -0.0000 0.0000 -6.7254 D Electric field for dipole correction = 0.000000 -0.000000 0.001859 Ry/Bohr/e siesta: 21 -117977.8784 -117977.8319 -117977.9171 0.0074 -4.9965 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: 22 -117977.8788 -117977.8331 -117977.9183 0.0062 -4.9997 Dipole moment in unit cell = -0.0000 0.0000 -6.6985 D Electric field for dipole correction = 0.000000 -0.000000 0.001851 Ry/Bohr/e siesta: 23 -117977.8790 -117977.8340 -117977.9187 0.0123 -5.0025 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: 24 -117977.8776 -117977.8578 -117977.9420 0.0043 -5.0002 Dipole moment in unit cell = -0.0000 0.0000 -6.6856 D Electric field for dipole correction = 0.000000 -0.000000 0.001848 Ry/Bohr/e siesta: 25 -117977.8780 -117977.8631 -117977.9486 0.0036 -5.0018 Dipole moment in unit cell = -0.0000 0.0000 -6.6842 D Electric field for dipole correction = 0.000000 -0.000000 0.001848 Ry/Bohr/e siesta: 26 -117977.8782 -117977.8657 -117977.9507 0.0053 -5.0023 Dipole moment in unit cell = -0.0000 0.0000 -6.6833 D Electric field for dipole correction = 0.000000 -0.000000 0.001847 Ry/Bohr/e siesta: 27 -117977.8783 -117977.8689 -117977.9537 0.0029 -5.0017 Dipole moment in unit cell = -0.0000 0.0000 -6.6842 D Electric field for dipole correction = 0.000000 -0.000000 0.001848 Ry/Bohr/e siesta: 28 -117977.8781 -117977.8701 -117977.9549 0.0026 -5.0012 Dipole moment in unit cell = -0.0000 0.0000 -6.6893 D Electric field for dipole correction = 0.000000 -0.000000 0.001849 Ry/Bohr/e siesta: 29 -117977.8781 -117977.8743 -117977.9592 0.0025 -5.0004 Dipole moment in unit cell = -0.0000 0.0000 -6.6850 D Electric field for dipole correction = 0.000000 -0.000000 0.001848 Ry/Bohr/e siesta: 30 -117977.8779 -117977.8657 -117977.9506 0.0015 -4.9999 Dipole moment in unit cell = -0.0000 0.0000 -6.6864 D Electric field for dipole correction = 0.000000 -0.000000 0.001848 Ry/Bohr/e siesta: 31 -117977.8779 -117977.8635 -117977.9485 0.0012 -4.9996 Dipole moment in unit cell = -0.0000 0.0000 -6.6934 D Electric field for dipole correction = 0.000000 -0.000000 0.001850 Ry/Bohr/e siesta: 32 -117977.8778 -117977.8618 -117977.9467 0.0010 -4.9986 Dipole moment in unit cell = -0.0000 0.0000 -6.6929 D Electric field for dipole correction = 0.000000 -0.000000 0.001850 Ry/Bohr/e siesta: 33 -117977.8779 -117977.8653 -117977.9502 0.0015 -4.9988 Dipole moment in unit cell = -0.0000 0.0000 -6.6915 D Electric field for dipole correction = 0.000000 -0.000000 0.001850 Ry/Bohr/e siesta: 34 -117977.8778 -117977.8661 -117977.9510 0.0010 -4.9989 Dipole moment in unit cell = -0.0000 0.0000 -6.6890 D Electric field for dipole correction = 0.000000 -0.000000 0.001849 Ry/Bohr/e siesta: 35 -117977.8779 -117977.8716 -117977.9566 0.0005 -4.9993 Dipole moment in unit cell = -0.0000 0.0000 -6.6884 D Electric field for dipole correction = 0.000000 -0.000000 0.001849 Ry/Bohr/e siesta: E_KS(eV) = -117977.8730 siesta: Atomic forces (eV/Ang): 1 -0.005663 -0.459259 -0.107818 2 0.141689 -0.060210 -0.302283 3 0.196595 -0.081665 -0.045027 4 0.952839 -0.377099 -0.310568 5 -0.145000 -0.023465 -0.173222 6 -0.018681 0.203811 -0.250184 7 -0.041360 0.127479 0.017213 8 -0.018937 -0.454393 -0.259083 9 0.401172 1.210960 -0.484996 10 -0.169863 0.150017 -0.302050 11 -0.042430 0.053179 -0.215014 12 0.024130 -0.309543 0.081930 13 0.041700 -0.208897 0.129074 14 0.196223 0.094326 0.451002 15 0.076005 -0.057748 0.247457 16 -0.083353 -0.026852 0.468921 17 0.057027 -0.165922 0.423836 18 0.283572 0.783815 0.074392 19 -0.007530 0.168088 0.483813 20 0.448218 -0.134112 -0.006839 21 0.115432 -0.078196 0.468422 22 -0.556965 -0.036863 1.687206 23 -0.086607 -0.079569 0.358410 24 0.020435 -0.180935 0.552608 25 0.032424 -0.004923 0.007992 26 -0.033048 -0.000406 -0.009313 27 0.084834 0.130163 0.021539 28 0.081897 -0.075613 0.204607 29 -0.088557 0.128797 0.103909 30 -0.037883 -0.255421 -0.037137 31 -0.009437 0.015099 0.038930 32 -0.229284 0.043545 0.112732 33 -0.020074 -0.015031 -0.006553 34 0.395881 0.138805 -0.020327 35 0.019817 0.048112 -0.024634 36 0.043490 -0.050571 0.153546 37 -0.002755 -0.004812 0.122332 38 -0.061759 -0.030792 0.049487 39 0.047499 -0.443450 0.947106 40 -0.192069 0.139553 0.073552 41 -0.056624 -0.158631 0.114185 42 0.226708 0.071141 -0.006456 43 0.027573 0.073988 0.128184 44 -0.037813 0.304203 0.206248 45 0.000328 0.106382 0.225300 46 0.085264 0.090697 0.231004 47 -0.016261 -0.020314 0.275408 48 -0.290938 0.156863 0.176370 49 0.061206 0.051982 0.419748 50 0.039694 -0.067131 0.231579 51 0.005188 -0.027617 -0.967944 52 0.026609 -0.076598 0.267397 53 -0.057095 0.063723 0.257392 54 -0.067211 -0.076336 0.262756 55 -0.011564 0.025303 0.214130 56 0.001344 -0.067415 0.379107 57 0.033095 0.080290 0.305270 58 -0.061949 0.030731 -0.310823 59 -0.029767 0.070067 0.266964 60 0.064425 0.042210 -0.063754 61 -0.020516 0.002411 0.060892 62 -0.052248 -0.048685 -0.082691 63 0.030919 0.005123 0.036946 64 0.057596 -0.035335 -0.094470 65 -0.001528 0.007364 0.036454 66 0.006187 0.056280 0.030744 67 0.099569 -0.091406 -0.189532 68 0.015521 0.069203 -0.178800 69 -0.112228 -0.099819 -0.188792 70 -0.025991 0.070294 -0.141380 71 0.016466 -0.055737 -0.071163 72 0.012988 0.048365 -0.064123 73 0.005187 0.005852 -0.030332 74 0.006003 0.010756 -0.004017 75 -0.004033 0.004948 -0.021348 76 -0.004917 0.010822 0.005253 77 0.003026 0.003365 -0.018734 78 0.004294 0.002544 0.040295 79 -0.008880 0.014334 0.041537 80 -0.005951 -0.016223 0.030109 81 0.011917 0.014778 0.031867 82 0.008429 -0.014357 0.026671 83 -0.000026 0.009661 0.023778 84 -0.001391 -0.013922 0.031385 85 -0.004022 0.026948 0.083065 86 -0.012386 0.046089 0.064318 87 0.000473 0.031233 0.086729 88 0.008224 0.045360 0.066385 89 0.001499 0.028690 0.092363 90 0.001123 0.039440 0.079637 91 -0.001199 -0.028247 -0.125897 92 -0.001739 -0.013476 -0.117176 93 -0.005188 -0.019562 -0.114619 94 -0.000692 -0.013031 -0.111578 95 0.005492 -0.021328 -0.119553 96 0.001920 -0.008139 -0.110738 97 -0.000574 0.024696 0.159469 98 -0.001374 0.018742 0.165027 99 0.001032 0.025208 0.159042 100 0.002999 0.019323 0.164594 101 -0.000014 0.022991 0.156823 102 0.000014 0.019611 0.161428 103 0.003423 -0.017072 0.020350 104 0.002703 -0.020542 0.017738 105 -0.002828 -0.016893 0.019331 106 -0.001751 -0.019802 0.015995 107 -0.000234 -0.014274 0.024149 108 0.000094 -0.018617 0.019826 109 0.001134 -0.169921 -0.169588 110 0.001842 -0.168141 -0.172614 111 -0.000401 -0.169244 -0.170086 112 -0.000324 -0.166600 -0.174655 113 -0.001822 -0.168341 -0.170265 114 -0.002440 -0.168459 -0.172299 115 -0.002105 0.066769 -0.204360 116 -0.001894 0.072210 -0.203864 117 -0.000128 0.066808 -0.202121 118 -0.000546 0.069534 -0.204004 119 0.001903 0.064405 -0.205418 120 0.000558 0.071719 -0.203686 121 -0.000539 0.067297 -0.342209 122 -0.000685 0.065947 -0.339132 123 0.000274 0.068244 -0.336779 124 0.000702 0.066836 -0.335863 125 0.000108 0.067016 -0.349698 126 0.000200 0.064335 -0.350271 127 -0.000052 -0.030019 -0.205122 128 -0.000078 -0.030525 -0.207485 129 0.000048 -0.030858 -0.210068 130 0.000067 -0.030997 -0.209680 131 0.000021 -0.028789 -0.196791 132 -0.000032 -0.028898 -0.195926 133 -2.274772 -1.174884 -2.319850 ---------------------------------------- Tot -0.489735 -0.963055 -0.347540 ---------------------------------------- Max 2.319850 Res 0.266041 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 2.319850 constrained Stress-tensor-Voigt (kbar): -16.29 -16.00 -8.88 0.20 0.47 1.08 (Free)E + p*V (eV/cell) -117932.5389 Target enthalpy (eV/cell) -117977.9580 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 1.857 -0.029 1.628 1.896 1.657 -0.073 -0.141 -0.079 0.006 0.006 0.004 0.006 0.006 2 6.729 1.854 -0.027 1.637 1.885 1.636 -0.076 -0.135 -0.074 0.006 0.006 0.004 0.006 0.006 3 6.730 1.851 -0.026 1.639 1.903 1.620 -0.073 -0.136 -0.075 0.006 0.006 0.004 0.006 0.006 4 6.629 1.858 -0.019 1.706 1.633 1.646 -0.075 -0.073 -0.070 0.005 0.004 0.004 0.005 0.005 5 6.714 1.854 -0.025 1.629 1.889 1.619 -0.074 -0.133 -0.073 0.006 0.006 0.004 0.006 0.006 6 6.736 1.857 -0.029 1.613 1.899 1.654 -0.076 -0.137 -0.073 0.006 0.006 0.004 0.006 0.006 7 6.744 1.846 -0.026 1.628 1.914 1.645 -0.076 -0.139 -0.075 0.006 0.006 0.003 0.006 0.006 8 6.718 1.852 -0.025 1.624 1.879 1.642 -0.073 -0.133 -0.075 0.006 0.006 0.004 0.006 0.006 9 6.627 1.865 -0.021 1.619 1.643 1.714 -0.066 -0.077 -0.075 0.004 0.005 0.005 0.005 0.006 10 6.736 1.861 -0.029 1.651 1.888 1.627 -0.078 -0.140 -0.072 0.006 0.006 0.004 0.006 0.006 11 6.716 1.854 -0.025 1.644 1.884 1.612 -0.074 -0.133 -0.074 0.006 0.006 0.004 0.006 0.006 12 6.786 1.840 -0.035 1.761 1.697 1.785 -0.096 -0.094 -0.104 0.008 0.005 0.006 0.006 0.006 25 6.798 1.859 -0.041 1.751 1.755 1.746 -0.100 -0.108 -0.098 0.006 0.008 0.005 0.008 0.006 26 6.800 1.859 -0.041 1.753 1.754 1.750 -0.101 -0.107 -0.100 0.006 0.008 0.005 0.008 0.006 27 6.786 1.859 -0.039 1.755 1.737 1.742 -0.101 -0.104 -0.096 0.006 0.007 0.006 0.007 0.006 28 6.800 1.859 -0.041 1.755 1.746 1.756 -0.100 -0.106 -0.101 0.006 0.007 0.006 0.008 0.007 29 6.794 1.858 -0.040 1.760 1.741 1.747 -0.102 -0.105 -0.098 0.006 0.008 0.006 0.007 0.006 30 6.803 1.859 -0.042 1.758 1.747 1.757 -0.101 -0.106 -0.101 0.006 0.007 0.006 0.008 0.006 31 6.805 1.860 -0.042 1.756 1.756 1.752 -0.101 -0.109 -0.101 0.007 0.008 0.006 0.008 0.007 32 6.801 1.859 -0.042 1.756 1.748 1.752 -0.101 -0.106 -0.099 0.007 0.008 0.006 0.007 0.006 33 6.801 1.859 -0.042 1.752 1.756 1.749 -0.100 -0.108 -0.100 0.006 0.008 0.005 0.008 0.006 34 6.827 1.868 -0.050 1.796 1.703 1.786 -0.113 -0.090 -0.112 0.007 0.009 0.006 0.009 0.007 35 6.805 1.860 -0.043 1.756 1.755 1.752 -0.101 -0.109 -0.101 0.007 0.008 0.005 0.008 0.006 36 6.793 1.859 -0.041 1.753 1.742 1.749 -0.101 -0.105 -0.098 0.006 0.008 0.006 0.007 0.006 49 6.818 1.854 -0.041 1.764 1.755 1.764 -0.103 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 50 6.821 1.855 -0.042 1.768 1.755 1.764 -0.105 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.846 1.856 -0.046 1.784 1.760 1.778 -0.111 -0.102 -0.111 0.007 0.008 0.006 0.009 0.007 52 6.821 1.854 -0.042 1.769 1.754 1.764 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.822 1.854 -0.042 1.766 1.756 1.766 -0.104 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 54 6.820 1.855 -0.042 1.768 1.755 1.764 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.822 1.856 -0.042 1.764 1.759 1.765 -0.104 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 56 6.821 1.856 -0.043 1.764 1.759 1.763 -0.104 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 57 6.819 1.855 -0.042 1.762 1.758 1.765 -0.103 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 58 6.836 1.856 -0.044 1.772 1.765 1.774 -0.108 -0.107 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.822 1.856 -0.042 1.763 1.761 1.766 -0.104 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 60 6.833 1.856 -0.044 1.771 1.762 1.773 -0.107 -0.107 -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 6.831 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 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 -0.105 0.007 0.008 0.006 0.009 0.007 77 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 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 1.769 -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 1.769 -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 1.765 1.747 1.769 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.766 1.747 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 1.788 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 1.788 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 1.788 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 1.787 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 1.731 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 1.736 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 1.731 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 11.142 0.338 0.239 1.955 1.975 1.964 1.976 1.950 0.011 0.009 0.011 0.009 0.011 0.230 0.232 0.231 14 11.158 0.340 0.242 1.961 1.971 1.963 1.973 1.952 0.010 0.009 0.011 0.009 0.010 0.231 0.237 0.237 15 11.173 0.373 0.225 1.960 1.977 1.968 1.978 1.956 0.010 0.008 0.010 0.008 0.009 0.237 0.233 0.221 16 11.194 0.382 0.222 1.959 1.976 1.969 1.974 1.966 0.009 0.008 0.010 0.009 0.009 0.226 0.235 0.241 17 11.193 0.380 0.223 1.964 1.973 1.968 1.977 1.960 0.009 0.009 0.010 0.008 0.009 0.240 0.236 0.225 18 11.157 0.332 0.244 1.960 1.977 1.968 1.973 1.966 0.008 0.008 0.009 0.008 0.009 0.217 0.236 0.242 19 11.143 0.331 0.246 1.950 1.972 1.963 1.973 1.956 0.011 0.010 0.012 0.010 0.011 0.234 0.234 0.232 20 11.164 0.343 0.238 1.970 1.976 1.970 1.975 1.959 0.008 0.007 0.009 0.008 0.008 0.231 0.237 0.225 21 11.148 0.337 0.242 1.949 1.973 1.964 1.973 1.960 0.010 0.009 0.012 0.009 0.011 0.233 0.234 0.230 22 11.231 0.400 0.265 1.982 1.975 1.945 1.976 1.983 0.005 0.010 0.007 0.009 0.004 0.237 0.216 0.216 23 11.128 0.316 0.252 1.949 1.972 1.960 1.972 1.953 0.011 0.010 0.012 0.010 0.012 0.233 0.234 0.231 24 11.192 0.391 0.216 1.968 1.978 1.971 1.978 1.956 0.009 0.008 0.010 0.008 0.009 0.231 0.233 0.226 37 11.195 0.382 0.213 1.975 1.979 1.974 1.979 1.974 0.006 0.005 0.008 0.006 0.006 0.230 0.224 0.236 38 11.176 0.355 0.226 1.974 1.979 1.973 1.979 1.973 0.006 0.005 0.007 0.005 0.006 0.233 0.225 0.230 39 11.164 0.301 0.261 1.976 1.979 1.968 1.978 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.235 0.238 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 0.234 0.226 0.230 41 11.187 0.364 0.223 1.974 1.979 1.972 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.230 0.226 0.236 42 11.181 0.355 0.227 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 43 11.175 0.353 0.227 1.974 1.978 1.972 1.978 1.974 0.006 0.006 0.007 0.006 0.006 0.232 0.223 0.233 44 11.189 0.366 0.222 1.976 1.978 1.974 1.977 1.973 0.006 0.006 0.007 0.006 0.006 0.232 0.226 0.235 45 11.181 0.360 0.223 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.006 0.006 0.231 0.224 0.234 46 11.175 0.333 0.242 1.976 1.979 1.972 1.979 1.976 0.006 0.005 0.007 0.005 0.005 0.232 0.230 0.230 47 11.185 0.365 0.221 1.973 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.006 0.006 0.232 0.224 0.234 48 11.166 0.307 0.256 1.975 1.979 1.971 1.978 1.975 0.005 0.005 0.006 0.005 0.005 0.233 0.234 0.231 61 11.167 0.325 0.240 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.232 62 11.173 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 0.232 0.232 63 11.167 0.324 0.241 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 11.172 0.324 0.242 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.232 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 11.150 0.309 0.248 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.228 0.223 0.231 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 0.231 0.230 0.228 68 11.176 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 0.230 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 0.232 0.231 0.229 70 11.174 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 0.231 71 11.171 0.341 0.230 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 72 11.171 0.341 0.231 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 0.321 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 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 0.227 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 1.978 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 0.228 0.228 95 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 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 2.213 1.085 0.012 0.208 0.238 0.212 0.051 0.060 0.058 0.055 0.046 0.069 0.049 0.068 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1267 MB siesta: ============================== Begin CG move = 17 ============================== outcoor: Atomic coordinates (fractional): 0.48229018 0.42695623 0.37883424 1 1 O 0.48202999 0.91957601 0.37735483 1 2 O 0.98502502 0.17178654 0.37616635 1 3 O 1.01964415 0.66222937 0.38592681 1 4 O 0.65177329 0.17190858 0.37604596 1 5 O 0.65443585 0.67157073 0.37932653 1 6 O 0.81989314 0.42228964 0.37579049 1 7 O 0.82062961 0.92115147 0.37542572 1 8 O 0.15859865 0.43946819 0.38645325 1 9 O 0.15173205 0.91847044 0.37962994 1 10 O 0.31724309 0.17165891 0.37629678 1 11 O 0.30945296 0.66723479 0.38144250 1 12 O 0.64852719 0.34045702 0.36693852 2 13 Zn 0.64971786 0.83719205 0.36565989 2 14 Zn 0.98905249 0.33978568 0.36873151 2 15 Zn 0.98855793 0.83096222 0.36698338 2 16 Zn 0.31758966 0.34036217 0.36683140 2 17 Zn 0.31524214 0.83602489 0.36766416 2 18 Zn 0.48435920 0.08634943 0.36522645 2 19 Zn 0.48759468 0.58991229 0.36749253 2 20 Zn 0.15052391 0.08473479 0.36576937 2 21 Zn 0.14282970 0.57608162 0.35456246 2 22 Zn 0.81848114 0.08857763 0.36502600 2 23 Zn 0.82204546 0.59106087 0.36818877 2 24 Zn 0.65020680 0.33013853 0.32308030 1 25 O 0.65064810 0.82801800 0.32262864 1 26 O 0.98822694 0.33143888 0.32451108 1 27 O 0.98529797 0.82699052 0.32368805 1 28 O 0.31588501 0.33109347 0.32344049 1 29 O 0.31708085 0.82775601 0.32467326 1 30 O 0.48418996 0.08011529 0.32208187 1 31 O 0.48547879 0.58171192 0.32399556 1 32 O 0.15134143 0.07933448 0.32248608 1 33 O 0.14910687 0.58035649 0.31631294 1 34 O 0.81778385 0.08088822 0.32202579 1 35 O 0.81963562 0.58256769 0.32423691 1 36 O 0.81874753 0.41252788 0.31002743 2 37 Zn 0.81831251 0.91255555 0.30960412 2 38 Zn 0.15046736 0.40648069 0.30664560 2 39 Zn 0.15244732 0.91154099 0.30946628 2 40 Zn 0.48453075 0.41356940 0.30951168 2 41 Zn 0.48245822 0.91190877 0.30962659 2 42 Zn 0.65071229 0.16327106 0.30823804 2 43 Zn 0.65216684 0.66088694 0.30834882 2 44 Zn 0.31754018 0.16278517 0.30827688 2 45 Zn 0.32804602 0.66606923 0.30727019 2 46 Zn 0.98488363 0.16433256 0.30880586 2 47 Zn 0.97467659 0.66560076 0.30694618 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 0.19869499 0.61047058 0.40683389 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 -9.1131 D Electric field for dipole correction = 0.000000 -0.000000 0.002519 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117979.1148 -117977.3533 -117977.4383 0.4898 -5.0853 Dipole moment in unit cell = 0.0000 -0.0000 16.5690 D Electric field for dipole correction = -0.000000 0.000000 -0.004580 Ry/Bohr/e siesta: 2 -118040.7201 -117973.5676 -117973.6369 1.5021 -2.3379 Dipole moment in unit cell = -0.0000 0.0000 -7.9278 D Electric field for dipole correction = 0.000000 -0.000000 0.002191 Ry/Bohr/e siesta: 3 -117978.6761 -117977.4219 -117977.5584 0.4156 -5.1059 Dipole moment in unit cell = -0.0000 0.0000 -7.0946 D Electric field for dipole correction = 0.000000 -0.000000 0.001961 Ry/Bohr/e siesta: 4 -117978.5202 -117977.4564 -117977.5322 0.3492 -5.0877 Dipole moment in unit cell = -0.0000 0.0000 -7.1593 D Electric field for dipole correction = 0.000000 -0.000000 0.001979 Ry/Bohr/e siesta: 5 -117978.5161 -117977.4581 -117977.5463 0.3506 -5.0864 Dipole moment in unit cell = -0.0000 0.0000 -6.7593 D Electric field for dipole correction = 0.000000 -0.000000 0.001868 Ry/Bohr/e siesta: 6 -117978.3948 -117977.5107 -117977.5976 0.2606 -5.0354 Dipole moment in unit cell = -0.0000 0.0000 -6.7261 D Electric field for dipole correction = 0.000000 -0.000000 0.001859 Ry/Bohr/e siesta: 7 -117978.3454 -117977.5466 -117977.6352 0.2022 -4.9946 Dipole moment in unit cell = -0.0000 0.0000 -6.6083 D Electric field for dipole correction = 0.000000 -0.000000 0.001827 Ry/Bohr/e siesta: 8 -117978.3131 -117977.5991 -117977.6839 0.0895 -4.9411 Dipole moment in unit cell = -0.0000 0.0000 -6.7699 D Electric field for dipole correction = 0.000000 -0.000000 0.001871 Ry/Bohr/e siesta: 9 -117978.3194 -117977.6153 -117977.6976 0.1360 -4.9567 Dipole moment in unit cell = -0.0000 0.0000 -6.6980 D Electric field for dipole correction = 0.000000 -0.000000 0.001851 Ry/Bohr/e siesta: 10 -117978.3126 -117977.6367 -117977.7151 0.1006 -4.9461 Dipole moment in unit cell = -0.0000 0.0000 -6.6962 D Electric field for dipole correction = 0.000000 -0.000000 0.001851 Ry/Bohr/e siesta: 11 -117978.3134 -117977.6757 -117977.7541 0.1101 -4.9606 Dipole moment in unit cell = -0.0000 0.0000 -6.3970 D Electric field for dipole correction = 0.000000 -0.000000 0.001768 Ry/Bohr/e siesta: 12 -117978.3072 -117977.8056 -117977.8826 0.0668 -4.9884 Dipole moment in unit cell = -0.0000 0.0000 -6.2067 D Electric field for dipole correction = 0.000000 -0.000000 0.001716 Ry/Bohr/e siesta: 13 -117978.3123 -117977.9555 -117978.0346 0.0357 -5.0097 Dipole moment in unit cell = -0.0000 0.0000 -6.3878 D Electric field for dipole correction = 0.000000 -0.000000 0.001766 Ry/Bohr/e siesta: 14 -117978.3101 -117977.9630 -117978.0444 0.0617 -5.0035 Dipole moment in unit cell = -0.0000 0.0000 -6.3333 D Electric field for dipole correction = 0.000000 -0.000000 0.001751 Ry/Bohr/e siesta: 15 -117978.3076 -117978.0648 -117978.1427 0.0240 -4.9914 Dipole moment in unit cell = -0.0000 0.0000 -6.4608 D Electric field for dipole correction = 0.000000 -0.000000 0.001786 Ry/Bohr/e siesta: 16 -117978.3039 -117978.1390 -117978.2174 0.0141 -4.9688 Dipole moment in unit cell = -0.0000 0.0000 -6.4940 D Electric field for dipole correction = 0.000000 -0.000000 0.001795 Ry/Bohr/e siesta: 17 -117978.3022 -117978.1601 -117978.2385 0.0109 -4.9632 Dipole moment in unit cell = -0.0000 0.0000 -6.5128 D Electric field for dipole correction = 0.000000 -0.000000 0.001800 Ry/Bohr/e siesta: 18 -117978.2998 -117978.2243 -117978.3033 0.0107 -4.9583 Dipole moment in unit cell = -0.0000 0.0000 -6.5268 D Electric field for dipole correction = 0.000000 -0.000000 0.001804 Ry/Bohr/e siesta: 19 -117978.2994 -117978.2236 -117978.3034 0.0109 -4.9600 Dipole moment in unit cell = -0.0000 0.0000 -6.5100 D Electric field for dipole correction = 0.000000 -0.000000 0.001799 Ry/Bohr/e siesta: 20 -117978.2989 -117978.2500 -117978.3294 0.0073 -4.9602 Dipole moment in unit cell = -0.0000 0.0000 -6.5063 D Electric field for dipole correction = 0.000000 -0.000000 0.001798 Ry/Bohr/e siesta: 21 -117978.2989 -117978.2555 -117978.3353 0.0054 -4.9654 Dipole moment in unit cell = -0.0000 0.0000 -6.4736 D Electric field for dipole correction = 0.000000 -0.000000 0.001789 Ry/Bohr/e siesta: 22 -117978.2985 -117978.2672 -117978.3465 0.0054 -4.9680 Dipole moment in unit cell = -0.0000 0.0000 -6.4557 D Electric field for dipole correction = 0.000000 -0.000000 0.001784 Ry/Bohr/e siesta: 23 -117978.2982 -117978.2689 -117978.3486 0.0052 -4.9719 Dipole moment in unit cell = -0.0000 0.0000 -6.4399 D Electric field for dipole correction = 0.000000 -0.000000 0.001780 Ry/Bohr/e siesta: 24 -117978.2978 -117978.2789 -117978.3588 0.0030 -4.9728 Dipole moment in unit cell = -0.0000 0.0000 -6.4370 D Electric field for dipole correction = 0.000000 -0.000000 0.001779 Ry/Bohr/e siesta: 25 -117978.2979 -117978.2830 -117978.3633 0.0038 -4.9734 Dipole moment in unit cell = -0.0000 0.0000 -6.4235 D Electric field for dipole correction = 0.000000 -0.000000 0.001775 Ry/Bohr/e siesta: 26 -117978.2980 -117978.2806 -117978.3608 0.0034 -4.9743 Dipole moment in unit cell = -0.0000 0.0000 -6.4317 D Electric field for dipole correction = 0.000000 -0.000000 0.001778 Ry/Bohr/e siesta: 27 -117978.2979 -117978.2765 -117978.3567 0.0021 -4.9715 Dipole moment in unit cell = -0.0000 0.0000 -6.4285 D Electric field for dipole correction = 0.000000 -0.000000 0.001777 Ry/Bohr/e siesta: 28 -117978.2980 -117978.2797 -117978.3599 0.0020 -4.9712 Dipole moment in unit cell = -0.0000 0.0000 -6.4550 D Electric field for dipole correction = 0.000000 -0.000000 0.001784 Ry/Bohr/e siesta: 29 -117978.2979 -117978.2854 -117978.3656 0.0018 -4.9674 Dipole moment in unit cell = -0.0000 0.0000 -6.4424 D Electric field for dipole correction = 0.000000 -0.000000 0.001781 Ry/Bohr/e siesta: 30 -117978.2981 -117978.2931 -117978.3731 0.0008 -4.9687 Dipole moment in unit cell = -0.0000 0.0000 -6.4416 D Electric field for dipole correction = 0.000000 -0.000000 0.001780 Ry/Bohr/e siesta: 31 -117978.2980 -117978.2934 -117978.3734 0.0007 -4.9688 Dipole moment in unit cell = -0.0000 0.0000 -6.4417 D Electric field for dipole correction = 0.000000 -0.000000 0.001780 Ry/Bohr/e siesta: 32 -117978.2979 -117978.2948 -117978.3748 0.0007 -4.9686 Dipole moment in unit cell = -0.0000 0.0000 -6.4401 D Electric field for dipole correction = 0.000000 -0.000000 0.001780 Ry/Bohr/e siesta: 33 -117978.2979 -117978.2953 -117978.3753 0.0006 -4.9688 Dipole moment in unit cell = -0.0000 0.0000 -6.4406 D Electric field for dipole correction = 0.000000 -0.000000 0.001780 Ry/Bohr/e siesta: 34 -117978.2980 -117978.2971 -117978.3772 0.0006 -4.9688 Dipole moment in unit cell = -0.0000 0.0000 -6.4396 D Electric field for dipole correction = 0.000000 -0.000000 0.001780 Ry/Bohr/e siesta: 35 -117978.2980 -117978.2972 -117978.3772 0.0005 -4.9690 Dipole moment in unit cell = -0.0000 0.0000 -6.4338 D Electric field for dipole correction = 0.000000 -0.000000 0.001778 Ry/Bohr/e siesta: E_KS(eV) = -117978.2988 siesta: Atomic forces (eV/Ang): 1 0.006760 -0.542081 -0.251303 2 0.285889 0.040303 -0.306153 3 0.213278 -0.049120 -0.108785 4 0.869541 -0.306312 -0.283761 5 -0.139255 -0.091880 -0.238426 6 0.064990 0.230970 -0.284102 7 0.023765 0.126060 0.019440 8 -0.008123 -0.447459 -0.262535 9 0.434402 1.314399 -0.520629 10 -0.236699 0.152358 -0.345668 11 -0.075634 0.056914 -0.299916 12 0.225193 -0.263848 0.152607 13 0.070405 -0.153919 0.288108 14 0.200605 0.123832 0.355110 15 0.011486 -0.142166 0.290617 16 -0.007207 0.086718 0.664798 17 0.162662 -0.220932 0.598243 18 0.208940 0.837615 -0.035860 19 -0.007243 0.143072 0.479650 20 0.453883 -0.098982 0.002022 21 0.130475 -0.134191 0.359854 22 -0.479050 -0.008685 2.248345 23 -0.087271 -0.150681 0.402316 24 -0.107338 -0.219971 0.293491 25 0.049450 -0.000861 0.023973 26 -0.024212 0.014085 0.012033 27 0.064349 0.133282 -0.037415 28 0.081795 -0.083707 0.251832 29 -0.067368 0.130775 0.156746 30 -0.032916 -0.252015 -0.085889 31 -0.015267 0.021370 0.022588 32 -0.201931 0.021747 0.061723 33 -0.011042 0.007858 -0.006669 34 0.387305 0.154818 -0.261537 35 0.016408 0.037358 -0.038599 36 0.016524 -0.080302 0.119329 37 -0.018494 0.005924 0.182336 38 -0.053343 -0.025224 0.050331 39 0.058267 -0.561378 1.052675 40 -0.179119 0.111473 0.055114 41 -0.065620 -0.145264 0.104334 42 0.208272 0.072751 -0.023950 43 0.032958 0.088695 0.152258 44 -0.055358 0.289095 0.296183 45 -0.011438 0.127228 0.284750 46 -0.071201 0.135312 0.092518 47 -0.007332 0.003454 0.261574 48 -0.146319 0.202806 0.116845 49 0.071159 0.057835 0.516993 50 0.047093 -0.077712 0.291375 51 0.004035 -0.023476 -1.026594 52 0.025718 -0.085103 0.335102 53 -0.064545 0.067210 0.330884 54 -0.073782 -0.083780 0.322423 55 -0.013428 0.026226 0.267304 56 0.006491 -0.080965 0.464301 57 0.038532 0.092897 0.389819 58 -0.070733 0.027639 -0.239388 59 -0.033517 0.078710 0.338105 60 0.073917 0.037822 0.054062 61 -0.021569 0.007846 0.067803 62 -0.056552 -0.051977 -0.095069 63 0.035584 0.007065 0.040869 64 0.056578 -0.034396 -0.100592 65 -0.005269 0.009923 0.040990 66 0.011360 0.072035 0.040794 67 0.114449 -0.100879 -0.203829 68 0.016394 0.070589 -0.182839 69 -0.127301 -0.113547 -0.204410 70 -0.025161 0.077284 -0.148890 71 0.016974 -0.063725 -0.068124 72 0.011277 0.053590 -0.062758 73 0.005850 0.004942 -0.030128 74 0.006818 0.010450 -0.000044 75 -0.005016 0.004605 -0.020764 76 -0.005009 0.010253 0.008348 77 0.003356 0.002946 -0.016913 78 0.003626 0.001041 0.049942 79 -0.010476 0.016615 0.046880 80 -0.006962 -0.017352 0.031702 81 0.013412 0.017787 0.036152 82 0.009182 -0.016142 0.029624 83 0.000067 0.011896 0.026240 84 -0.001189 -0.015357 0.034482 85 -0.004686 0.025397 0.083138 86 -0.013802 0.047856 0.061388 87 0.000950 0.029374 0.085848 88 0.009900 0.047374 0.064657 89 0.001653 0.027631 0.092787 90 0.000881 0.040331 0.077927 91 -0.001479 -0.029879 -0.129964 92 -0.001382 -0.012998 -0.118294 93 -0.005981 -0.020142 -0.116430 94 -0.000833 -0.011765 -0.112350 95 0.006543 -0.021552 -0.121359 96 0.001707 -0.007252 -0.111337 97 -0.000727 0.025303 0.159894 98 -0.001724 0.018259 0.165957 99 0.001221 0.025776 0.159379 100 0.003290 0.018939 0.165647 101 -0.000031 0.023443 0.156755 102 0.000042 0.019356 0.162103 103 0.003609 -0.016980 0.021083 104 0.002801 -0.020943 0.017838 105 -0.003047 -0.016880 0.020110 106 -0.001780 -0.020147 0.016054 107 -0.000219 -0.014088 0.025386 108 0.000058 -0.018861 0.020009 109 0.001322 -0.169984 -0.169461 110 0.001944 -0.167926 -0.172893 111 -0.000422 -0.169314 -0.170073 112 -0.000301 -0.166244 -0.175288 113 -0.001975 -0.168389 -0.170095 114 -0.002575 -0.168297 -0.172618 115 -0.002295 0.066172 -0.204612 116 -0.001949 0.072448 -0.204040 117 -0.000109 0.066181 -0.202197 118 -0.000565 0.069721 -0.204107 119 0.002081 0.063837 -0.205733 120 0.000636 0.071947 -0.203794 121 -0.000567 0.067510 -0.341852 122 -0.000704 0.065920 -0.338667 123 0.000328 0.068464 -0.336431 124 0.000745 0.066796 -0.335389 125 0.000116 0.067273 -0.349278 126 0.000210 0.064313 -0.349798 127 -0.000058 -0.030052 -0.205630 128 -0.000087 -0.030589 -0.207985 129 0.000051 -0.030894 -0.210577 130 0.000070 -0.031062 -0.210183 131 0.000021 -0.028811 -0.197297 132 -0.000036 -0.028944 -0.196431 133 -2.569619 -1.420561 -2.877666 ---------------------------------------- Tot -0.356594 -0.968847 -0.141467 ---------------------------------------- Max 2.877666 Res 0.304830 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 2.877666 constrained Stress-tensor-Voigt (kbar): -15.50 -15.09 -7.28 0.12 0.54 1.16 (Free)E + p*V (eV/cell) -117936.6172 Target enthalpy (eV/cell) -117978.3788 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 6.745 1.858 -0.030 1.625 1.900 1.657 -0.073 -0.142 -0.079 0.006 0.006 0.004 0.006 0.006 2 6.726 1.856 -0.027 1.637 1.883 1.633 -0.076 -0.134 -0.073 0.006 0.006 0.004 0.006 0.006 3 6.729 1.851 -0.026 1.642 1.901 1.618 -0.073 -0.136 -0.075 0.006 0.006 0.004 0.006 0.006 4 6.628 1.840 -0.013 1.721 1.613 1.660 -0.075 -0.070 -0.072 0.005 0.004 0.004 0.005 0.005 5 6.712 1.855 -0.025 1.632 1.882 1.619 -0.073 -0.133 -0.073 0.006 0.006 0.004 0.006 0.006 6 6.734 1.858 -0.029 1.611 1.901 1.649 -0.076 -0.137 -0.072 0.006 0.006 0.004 0.006 0.005 7 6.746 1.845 -0.026 1.630 1.917 1.644 -0.076 -0.140 -0.076 0.006 0.006 0.003 0.006 0.006 8 6.715 1.853 -0.025 1.627 1.876 1.638 -0.074 -0.132 -0.075 0.006 0.006 0.004 0.006 0.006 9 6.617 1.850 -0.014 1.621 1.620 1.727 -0.065 -0.073 -0.074 0.004 0.005 0.004 0.004 0.006 10 6.734 1.863 -0.030 1.651 1.890 1.621 -0.078 -0.140 -0.072 0.006 0.006 0.004 0.006 0.006 11 6.714 1.854 -0.025 1.645 1.882 1.611 -0.073 -0.133 -0.074 0.006 0.006 0.004 0.006 0.006 12 6.779 1.836 -0.032 1.763 1.683 1.790 -0.095 -0.092 -0.104 0.008 0.005 0.005 0.006 0.006 25 6.794 1.860 -0.041 1.749 1.753 1.744 -0.100 -0.108 -0.097 0.006 0.007 0.005 0.008 0.006 26 6.797 1.859 -0.041 1.752 1.753 1.748 -0.101 -0.107 -0.099 0.006 0.007 0.005 0.008 0.006 27 6.780 1.859 -0.038 1.754 1.730 1.740 -0.100 -0.103 -0.095 0.006 0.007 0.006 0.007 0.006 28 6.794 1.859 -0.041 1.753 1.739 1.755 -0.099 -0.104 -0.101 0.006 0.007 0.006 0.008 0.006 29 6.789 1.858 -0.040 1.759 1.735 1.745 -0.102 -0.103 -0.097 0.006 0.007 0.006 0.007 0.006 30 6.797 1.859 -0.041 1.755 1.741 1.755 -0.100 -0.105 -0.101 0.006 0.007 0.006 0.008 0.006 31 6.804 1.860 -0.042 1.755 1.754 1.752 -0.101 -0.108 -0.100 0.007 0.008 0.005 0.008 0.006 32 6.796 1.860 -0.041 1.754 1.745 1.750 -0.100 -0.105 -0.098 0.006 0.008 0.006 0.007 0.006 33 6.799 1.860 -0.041 1.751 1.755 1.748 -0.099 -0.108 -0.100 0.006 0.008 0.005 0.007 0.006 34 6.822 1.871 -0.050 1.800 1.684 1.789 -0.114 -0.084 -0.112 0.007 0.009 0.007 0.009 0.007 35 6.804 1.861 -0.043 1.756 1.754 1.752 -0.101 -0.109 -0.101 0.007 0.008 0.005 0.008 0.006 36 6.787 1.860 -0.040 1.753 1.735 1.747 -0.100 -0.103 -0.097 0.006 0.008 0.006 0.007 0.006 49 6.816 1.855 -0.041 1.763 1.753 1.763 -0.103 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 50 6.820 1.855 -0.042 1.768 1.755 1.764 -0.105 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.847 1.856 -0.047 1.786 1.759 1.780 -0.111 -0.101 -0.111 0.007 0.008 0.006 0.009 0.007 52 6.820 1.854 -0.042 1.769 1.753 1.764 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.821 1.854 -0.042 1.766 1.755 1.766 -0.104 -0.104 -0.105 0.007 0.008 0.006 0.008 0.006 54 6.820 1.855 -0.042 1.768 1.754 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.821 1.856 -0.042 1.764 1.759 1.765 -0.104 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 56 6.819 1.856 -0.042 1.764 1.758 1.763 -0.104 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 57 6.817 1.856 -0.042 1.760 1.757 1.764 -0.103 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 58 6.835 1.856 -0.044 1.772 1.764 1.773 -0.107 -0.107 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.821 1.856 -0.042 1.763 1.760 1.765 -0.104 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 60 6.831 1.856 -0.044 1.770 1.761 1.772 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 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 74 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 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 6.831 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 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 1.769 -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 6.817 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 1.765 1.747 1.769 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.766 1.747 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 1.788 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 1.788 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 1.787 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 1.731 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 1.736 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 1.731 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 11.146 0.345 0.235 1.957 1.976 1.965 1.976 1.951 0.011 0.009 0.011 0.009 0.011 0.229 0.231 0.230 14 11.166 0.349 0.237 1.962 1.971 1.964 1.973 1.953 0.010 0.009 0.011 0.009 0.010 0.231 0.237 0.237 15 11.184 0.387 0.218 1.962 1.978 1.969 1.979 1.958 0.009 0.008 0.010 0.007 0.009 0.238 0.233 0.217 16 11.206 0.399 0.215 1.960 1.977 1.970 1.974 1.969 0.008 0.008 0.010 0.009 0.009 0.222 0.235 0.242 17 11.204 0.395 0.217 1.966 1.973 1.970 1.977 1.962 0.009 0.009 0.010 0.007 0.008 0.241 0.237 0.222 18 11.160 0.336 0.242 1.959 1.977 1.968 1.973 1.966 0.008 0.008 0.010 0.008 0.009 0.217 0.237 0.242 19 11.149 0.338 0.241 1.951 1.972 1.963 1.973 1.958 0.011 0.010 0.012 0.009 0.011 0.234 0.233 0.232 20 11.167 0.348 0.235 1.971 1.976 1.971 1.975 1.958 0.008 0.007 0.009 0.008 0.008 0.230 0.237 0.224 21 11.154 0.345 0.237 1.948 1.973 1.965 1.974 1.963 0.010 0.009 0.011 0.009 0.011 0.234 0.234 0.230 22 11.230 0.417 0.263 1.983 1.976 1.941 1.977 1.984 0.004 0.011 0.007 0.010 0.004 0.232 0.210 0.213 23 11.133 0.323 0.248 1.949 1.973 1.961 1.972 1.956 0.011 0.010 0.012 0.010 0.012 0.233 0.234 0.231 24 11.202 0.404 0.211 1.970 1.979 1.972 1.978 1.958 0.008 0.007 0.010 0.007 0.009 0.232 0.234 0.223 37 11.203 0.396 0.206 1.975 1.979 1.974 1.979 1.974 0.006 0.005 0.008 0.006 0.006 0.229 0.224 0.237 38 11.181 0.363 0.221 1.974 1.979 1.973 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.225 0.230 39 11.169 0.303 0.262 1.977 1.978 1.968 1.978 1.974 0.005 0.004 0.006 0.005 0.006 0.226 0.237 0.239 40 11.190 0.373 0.217 1.974 1.979 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.234 0.226 0.230 41 11.194 0.375 0.217 1.975 1.979 1.973 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.230 0.226 0.237 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 11.178 0.359 0.224 1.974 1.978 1.972 1.978 1.975 0.006 0.006 0.007 0.006 0.006 0.232 0.223 0.233 44 11.196 0.376 0.217 1.977 1.978 1.974 1.977 1.973 0.006 0.006 0.007 0.006 0.006 0.232 0.226 0.236 45 11.187 0.370 0.218 1.974 1.979 1.973 1.978 1.976 0.006 0.005 0.007 0.006 0.006 0.231 0.224 0.234 46 11.182 0.341 0.238 1.976 1.979 1.972 1.978 1.976 0.006 0.005 0.007 0.005 0.005 0.232 0.231 0.230 47 11.190 0.374 0.217 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.231 0.224 0.235 48 11.172 0.312 0.255 1.975 1.979 1.972 1.978 1.975 0.005 0.005 0.006 0.005 0.005 0.234 0.235 0.231 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 11.174 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 0.233 0.232 63 11.167 0.325 0.240 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.232 64 11.173 0.325 0.241 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.232 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 11.149 0.308 0.247 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.227 0.222 0.231 67 11.173 0.337 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.230 0.228 68 11.177 0.342 0.231 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 0.340 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.231 0.229 70 11.174 0.341 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.230 0.231 71 11.171 0.342 0.230 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 72 11.172 0.342 0.230 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 11.171 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 0.232 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 0.233 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 0.321 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 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 0.227 0.229 0.228 92 11.183 0.372 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 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 1.977 1.978 1.974 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 95 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 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 0.201 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 2.153 0.944 0.016 0.221 0.219 0.221 0.069 0.058 0.074 0.070 0.052 0.074 0.054 0.080 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1269 MB siesta: ============================== Begin CG move = 18 ============================== outcoor: Atomic coordinates (fractional): 0.48201105 0.42789879 0.37985600 1 1 O 0.48115238 0.91902418 0.37813741 1 2 O 0.98534854 0.17193093 0.37675126 1 3 O 1.02636058 0.66041859 0.38780285 1 4 O 0.65170107 0.17225531 0.37657571 1 5 O 0.65453198 0.67160524 0.38031888 1 6 O 0.82014842 0.42268501 0.37638344 1 7 O 0.82113697 0.92070049 0.37592653 1 8 O 0.15997507 0.44354994 0.38852403 1 9 O 0.15215919 0.91810487 0.38075506 1 10 O 0.31716954 0.17211916 0.37684920 1 11 O 0.30815898 0.66646968 0.38227915 1 12 O 0.64792239 0.34081883 0.36754049 2 13 Zn 0.64941853 0.83707298 0.36606171 2 14 Zn 0.99006227 0.34032429 0.36960118 2 15 Zn 0.98937387 0.82976973 0.36771085 2 16 Zn 0.31758729 0.34114875 0.36752572 2 17 Zn 0.31512831 0.83529610 0.36847101 2 18 Zn 0.48428534 0.08618389 0.36554037 2 19 Zn 0.48747398 0.59017385 0.36830916 2 20 Zn 0.15053967 0.08411847 0.36619648 2 21 Zn 0.14288585 0.57515329 0.35385395 2 22 Zn 0.81857593 0.08879340 0.36527597 2 23 Zn 0.82288857 0.59147256 0.36906780 2 24 Zn 0.65009864 0.33029559 0.32341899 1 25 O 0.65056481 0.82789909 0.32287839 1 26 O 0.98892631 0.33181128 0.32507707 1 27 O 0.98549246 0.82665668 0.32413513 1 28 O 0.31542423 0.33153180 0.32384244 1 29 O 0.31694016 0.82765645 0.32524166 1 30 O 0.48420400 0.07998661 0.32233457 1 31 O 0.48564789 0.58178735 0.32455999 1 32 O 0.15129611 0.07904386 0.32278072 1 33 O 0.14897184 0.58031236 0.31611735 1 34 O 0.81783686 0.08094928 0.32223990 1 35 O 0.81998943 0.58283966 0.32484158 1 36 O 0.81896258 0.41247156 0.31023293 2 37 Zn 0.81833610 0.91250582 0.30970807 2 38 Zn 0.15036755 0.40544035 0.30648408 2 39 Zn 0.15252543 0.91147425 0.30958493 2 40 Zn 0.48452995 0.41358212 0.30964371 2 41 Zn 0.48235508 0.91181751 0.30974400 2 42 Zn 0.65068167 0.16338224 0.30836750 2 43 Zn 0.65231788 0.66078968 0.30851725 2 44 Zn 0.31750120 0.16276183 0.30842193 2 45 Zn 0.32961072 0.66640534 0.30746619 2 46 Zn 0.98495101 0.16454993 0.30903166 2 47 Zn 0.97300827 0.66595053 0.30701234 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 0.19013861 0.60649027 0.40589587 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 -8.9980 D Electric field for dipole correction = 0.000000 -0.000000 0.002487 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117979.2773 -117977.8694 -117977.9494 0.3810 -5.0577 Dipole moment in unit cell = 0.0000 -0.0000 13.9953 D Electric field for dipole correction = -0.000000 0.000000 -0.003868 Ry/Bohr/e siesta: 2 -118026.0007 -117974.9074 -117974.9807 1.1815 -2.6461 Dipole moment in unit cell = -0.0000 0.0000 -7.9116 D Electric field for dipole correction = 0.000000 -0.000000 0.002187 Ry/Bohr/e siesta: 3 -117978.9502 -117977.9259 -117978.0530 0.3314 -5.0997 Dipole moment in unit cell = -0.0000 0.0000 -7.2888 D Electric field for dipole correction = 0.000000 -0.000000 0.002015 Ry/Bohr/e siesta: 4 -117978.8625 -117977.9512 -117978.0323 0.2981 -5.1009 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: 5 -117978.8555 -117977.9539 -117978.0454 0.2977 -5.0992 Dipole moment in unit cell = -0.0000 0.0000 -6.9413 D Electric field for dipole correction = 0.000000 -0.000000 0.001919 Ry/Bohr/e siesta: 6 -117978.7768 -117977.9960 -117978.0860 0.2520 -5.0749 Dipole moment in unit cell = -0.0000 0.0000 -6.9422 D Electric field for dipole correction = 0.000000 -0.000000 0.001919 Ry/Bohr/e siesta: 7 -117978.7391 -117978.0229 -117978.1152 0.2276 -5.0471 Dipole moment in unit cell = -0.0000 0.0000 -6.6046 D Electric field for dipole correction = 0.000000 -0.000000 0.001826 Ry/Bohr/e siesta: 8 -117978.6825 -117978.0861 -117978.1737 0.1432 -4.9777 Dipole moment in unit cell = -0.0000 0.0000 -6.6441 D Electric field for dipole correction = 0.000000 -0.000000 0.001836 Ry/Bohr/e siesta: 9 -117978.6685 -117978.1226 -117978.2068 0.1086 -4.9423 Dipole moment in unit cell = -0.0000 0.0000 -6.5462 D Electric field for dipole correction = 0.000000 -0.000000 0.001809 Ry/Bohr/e siesta: 10 -117978.6664 -117978.1657 -117978.2463 0.0553 -4.9067 Dipole moment in unit cell = -0.0000 0.0000 -6.5526 D Electric field for dipole correction = 0.000000 -0.000000 0.001811 Ry/Bohr/e siesta: 11 -117978.6621 -117978.1869 -117978.2660 0.0734 -4.9368 Dipole moment in unit cell = -0.0000 0.0000 -6.2658 D Electric field for dipole correction = 0.000000 -0.000000 0.001732 Ry/Bohr/e siesta: 12 -117978.6629 -117978.2552 -117978.3344 0.0384 -4.9348 Dipole moment in unit cell = -0.0000 0.0000 -6.1954 D Electric field for dipole correction = 0.000000 -0.000000 0.001712 Ry/Bohr/e siesta: 13 -117978.6622 -117978.3106 -117978.3911 0.0354 -4.9606 Dipole moment in unit cell = -0.0000 0.0000 -6.1387 D Electric field for dipole correction = 0.000000 -0.000000 0.001697 Ry/Bohr/e siesta: 14 -117978.6629 -117978.3589 -117978.4393 0.0260 -4.9802 Dipole moment in unit cell = -0.0000 0.0000 -6.0804 D Electric field for dipole correction = 0.000000 -0.000000 0.001681 Ry/Bohr/e siesta: 15 -117978.6640 -117978.4221 -117978.5029 0.0291 -4.9909 Dipole moment in unit cell = -0.0000 0.0000 -6.2663 D Electric field for dipole correction = 0.000000 -0.000000 0.001732 Ry/Bohr/e siesta: 16 -117978.6606 -117978.5004 -117978.5831 0.0114 -4.9593 Dipole moment in unit cell = -0.0000 0.0000 -6.2973 D Electric field for dipole correction = 0.000000 -0.000000 0.001741 Ry/Bohr/e siesta: 17 -117978.6603 -117978.5231 -117978.6031 0.0109 -4.9678 Dipole moment in unit cell = -0.0000 0.0000 -6.3449 D Electric field for dipole correction = 0.000000 -0.000000 0.001754 Ry/Bohr/e siesta: 18 -117978.6581 -117978.5817 -117978.6617 0.0131 -4.9600 Dipole moment in unit cell = -0.0000 0.0000 -6.3993 D Electric field for dipole correction = 0.000000 -0.000000 0.001769 Ry/Bohr/e siesta: 19 -117978.6575 -117978.5991 -117978.6788 0.0057 -4.9554 Dipole moment in unit cell = -0.0000 0.0000 -6.3996 D Electric field for dipole correction = 0.000000 -0.000000 0.001769 Ry/Bohr/e siesta: 20 -117978.6571 -117978.6116 -117978.6911 0.0077 -4.9561 Dipole moment in unit cell = -0.0000 0.0000 -6.3858 D Electric field for dipole correction = 0.000000 -0.000000 0.001765 Ry/Bohr/e siesta: 21 -117978.6571 -117978.6136 -117978.6934 0.0057 -4.9589 Dipole moment in unit cell = -0.0000 0.0000 -6.3873 D Electric field for dipole correction = 0.000000 -0.000000 0.001765 Ry/Bohr/e siesta: 22 -117978.6571 -117978.6122 -117978.6920 0.0036 -4.9591 Dipole moment in unit cell = -0.0000 0.0000 -6.3797 D Electric field for dipole correction = 0.000000 -0.000000 0.001763 Ry/Bohr/e siesta: 23 -117978.6570 -117978.6127 -117978.6924 0.0035 -4.9604 Dipole moment in unit cell = -0.0000 0.0000 -6.3347 D Electric field for dipole correction = 0.000000 -0.000000 0.001751 Ry/Bohr/e siesta: 24 -117978.6566 -117978.6235 -117978.7032 0.0030 -4.9649 Dipole moment in unit cell = -0.0000 0.0000 -6.3551 D Electric field for dipole correction = 0.000000 -0.000000 0.001757 Ry/Bohr/e siesta: 25 -117978.6562 -117978.6348 -117978.7151 0.0028 -4.9595 Dipole moment in unit cell = -0.0000 0.0000 -6.3317 D Electric field for dipole correction = 0.000000 -0.000000 0.001750 Ry/Bohr/e siesta: 26 -117978.6562 -117978.6407 -117978.7211 0.0023 -4.9617 Dipole moment in unit cell = -0.0000 0.0000 -6.3347 D Electric field for dipole correction = 0.000000 -0.000000 0.001751 Ry/Bohr/e siesta: 27 -117978.6564 -117978.6461 -117978.7269 0.0027 -4.9586 Dipole moment in unit cell = -0.0000 0.0000 -6.3303 D Electric field for dipole correction = 0.000000 -0.000000 0.001750 Ry/Bohr/e siesta: 28 -117978.6564 -117978.6496 -117978.7301 0.0016 -4.9592 Dipole moment in unit cell = -0.0000 0.0000 -6.3308 D Electric field for dipole correction = 0.000000 -0.000000 0.001750 Ry/Bohr/e siesta: 29 -117978.6565 -117978.6543 -117978.7347 0.0014 -4.9586 Dipole moment in unit cell = -0.0000 0.0000 -6.3300 D Electric field for dipole correction = 0.000000 -0.000000 0.001750 Ry/Bohr/e siesta: 30 -117978.6565 -117978.6539 -117978.7342 0.0012 -4.9583 Dipole moment in unit cell = -0.0000 0.0000 -6.3263 D Electric field for dipole correction = 0.000000 -0.000000 0.001749 Ry/Bohr/e siesta: 31 -117978.6566 -117978.6488 -117978.7291 0.0010 -4.9581 Dipole moment in unit cell = -0.0000 0.0000 -6.3257 D Electric field for dipole correction = 0.000000 -0.000000 0.001748 Ry/Bohr/e siesta: 32 -117978.6566 -117978.6484 -117978.7288 0.0010 -4.9585 Dipole moment in unit cell = -0.0000 0.0000 -6.3284 D Electric field for dipole correction = 0.000000 -0.000000 0.001749 Ry/Bohr/e siesta: 33 -117978.6566 -117978.6492 -117978.7295 0.0008 -4.9588 Dipole moment in unit cell = -0.0000 0.0000 -6.3248 D Electric field for dipole correction = 0.000000 -0.000000 0.001748 Ry/Bohr/e siesta: 34 -117978.6566 -117978.6511 -117978.7315 0.0006 -4.9596 Dipole moment in unit cell = -0.0000 0.0000 -6.3241 D Electric field for dipole correction = 0.000000 -0.000000 0.001748 Ry/Bohr/e siesta: 35 -117978.6566 -117978.6512 -117978.7315 0.0006 -4.9597 Dipole moment in unit cell = -0.0000 0.0000 -6.3263 D Electric field for dipole correction = 0.000000 -0.000000 0.001749 Ry/Bohr/e siesta: 36 -117978.6566 -117978.6506 -117978.7310 0.0006 -4.9598 Dipole moment in unit cell = -0.0000 0.0000 -6.3248 D Electric field for dipole correction = 0.000000 -0.000000 0.001748 Ry/Bohr/e siesta: 37 -117978.6566 -117978.6556 -117978.7359 0.0005 -4.9594 Dipole moment in unit cell = -0.0000 0.0000 -6.3251 D Electric field for dipole correction = 0.000000 -0.000000 0.001748 Ry/Bohr/e siesta: 38 -117978.6566 -117978.6556 -117978.7359 0.0006 -4.9594 Dipole moment in unit cell = -0.0000 0.0000 -6.3241 D Electric field for dipole correction = 0.000000 -0.000000 0.001748 Ry/Bohr/e siesta: 39 -117978.6565 -117978.6562 -117978.7365 0.0005 -4.9596 Dipole moment in unit cell = -0.0000 0.0000 -6.3245 D Electric field for dipole correction = 0.000000 -0.000000 0.001748 Ry/Bohr/e siesta: E_KS(eV) = -117978.6561 siesta: Atomic forces (eV/Ang): 1 -0.001018 -0.653275 -0.233053 2 0.400112 0.109797 -0.384262 3 0.225040 -0.015277 -0.160030 4 0.252507 -0.030944 -0.477192 5 -0.134578 -0.165041 -0.315815 6 0.160349 0.267804 -0.359806 7 0.087736 0.129215 -0.041991 8 0.008289 -0.449965 -0.323237 9 0.402962 1.114971 -0.624939 10 -0.313901 0.155163 -0.537875 11 -0.107893 0.063174 -0.352139 12 0.437024 -0.259756 0.136238 13 0.074041 -0.090888 0.193894 14 0.216284 0.137164 0.272996 15 -0.024804 -0.199733 0.295734 16 0.094561 0.328142 0.518248 17 0.269935 -0.219368 0.570828 18 0.154316 0.805762 -0.125524 19 -0.002766 0.114964 0.453762 20 0.425790 -0.042339 -0.153521 21 0.146965 -0.221425 0.325377 22 -0.370342 -0.023808 2.585688 23 -0.081128 -0.210822 0.407397 24 -0.238733 -0.241107 0.450190 25 0.065819 0.000160 0.020121 26 -0.013059 0.028838 0.043472 27 0.055910 0.142670 -0.027326 28 0.082082 -0.092009 0.261909 29 -0.052088 0.135051 0.162146 30 -0.028679 -0.245123 -0.114842 31 -0.021380 0.028674 0.014197 32 -0.182617 -0.011187 0.002834 33 -0.004396 0.037117 0.003691 34 0.377283 0.180729 -0.587116 35 0.012360 0.023852 -0.048821 36 -0.038964 -0.112857 0.113811 37 -0.038502 0.014799 0.286381 38 -0.043856 -0.023726 0.062002 39 0.058900 -0.656312 1.134277 40 -0.165197 0.081611 0.043731 41 -0.072946 -0.130308 0.102831 42 0.184868 0.062394 -0.033954 43 0.030412 0.084130 0.207625 44 -0.079168 0.270244 0.338905 45 -0.008068 0.144461 0.361498 46 -0.245839 0.218732 -0.016774 47 -0.000481 0.017320 0.229978 48 0.068149 0.245912 0.051542 49 0.080682 0.063346 0.607652 50 0.053817 -0.087406 0.350994 51 0.002979 -0.019413 -1.085730 52 0.024346 -0.091781 0.400515 53 -0.071215 0.069531 0.401037 54 -0.078990 -0.090023 0.380130 55 -0.014882 0.026463 0.319609 56 0.012272 -0.092263 0.544862 57 0.043778 0.104846 0.469627 58 -0.081212 0.025840 -0.167708 59 -0.037108 0.086393 0.407421 60 0.084442 0.034484 0.162551 61 -0.023062 0.013309 0.073300 62 -0.061011 -0.055608 -0.106528 63 0.040041 0.008602 0.044361 64 0.054777 -0.033531 -0.105329 65 -0.008428 0.011631 0.044443 66 0.016369 0.087412 0.050966 67 0.129472 -0.109109 -0.217474 68 0.017269 0.070654 -0.185493 69 -0.142088 -0.126169 -0.218882 70 -0.023598 0.083593 -0.155971 71 0.016810 -0.070503 -0.065282 72 0.008938 0.057805 -0.061741 73 0.006423 0.003898 -0.029423 74 0.007655 0.010265 0.003751 75 -0.005888 0.004191 -0.019895 76 -0.004973 0.009788 0.011035 77 0.003710 0.002604 -0.014985 78 0.002756 -0.000476 0.059448 79 -0.012127 0.018636 0.052023 80 -0.007814 -0.018054 0.033019 81 0.014846 0.020521 0.040310 82 0.009704 -0.017601 0.032676 83 0.000279 0.013790 0.028452 84 -0.000832 -0.016404 0.037598 85 -0.005214 0.024061 0.082837 86 -0.015354 0.049425 0.058275 87 0.001405 0.027739 0.084634 88 0.011787 0.049278 0.063010 89 0.001683 0.026923 0.092846 90 0.000569 0.040995 0.076025 91 -0.001707 -0.031655 -0.134128 92 -0.000894 -0.012509 -0.119705 93 -0.006864 -0.020726 -0.118448 94 -0.001048 -0.010645 -0.113610 95 0.007654 -0.021724 -0.123200 96 0.001421 -0.006444 -0.112282 97 -0.000867 0.025734 0.160269 98 -0.002117 0.017808 0.167007 99 0.001362 0.026185 0.159760 100 0.003607 0.018572 0.166818 101 -0.000005 0.023666 0.156718 102 0.000111 0.019167 0.162722 103 0.003831 -0.016793 0.021746 104 0.002929 -0.021316 0.018107 105 -0.003302 -0.016781 0.020816 106 -0.001792 -0.020520 0.016261 107 -0.000168 -0.013780 0.026678 108 0.000013 -0.019136 0.020288 109 0.001474 -0.169997 -0.169378 110 0.002148 -0.167884 -0.173227 111 -0.000409 -0.169310 -0.170076 112 -0.000279 -0.166030 -0.176029 113 -0.002142 -0.168371 -0.170002 114 -0.002814 -0.168299 -0.173012 115 -0.002522 0.065693 -0.204976 116 -0.002025 0.072844 -0.204331 117 -0.000108 0.065699 -0.202363 118 -0.000600 0.069991 -0.204269 119 0.002303 0.063356 -0.206133 120 0.000744 0.072345 -0.204004 121 -0.000620 0.067597 -0.342371 122 -0.000781 0.065735 -0.339023 123 0.000411 0.068535 -0.336931 124 0.000822 0.066610 -0.335738 125 0.000116 0.067401 -0.349713 126 0.000187 0.064105 -0.350126 127 -0.000058 -0.029921 -0.205110 128 -0.000108 -0.030520 -0.207444 129 0.000057 -0.030769 -0.210057 130 0.000084 -0.030989 -0.209644 131 0.000020 -0.028668 -0.196766 132 -0.000038 -0.028861 -0.195888 133 -2.191409 -1.548218 -3.069435 ---------------------------------------- Tot -0.119080 -0.943564 -0.918178 ---------------------------------------- Max 3.069435 Res 0.315040 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 3.069435 constrained Stress-tensor-Voigt (kbar): -15.01 -14.42 -6.04 0.14 0.57 1.04 (Free)E + p*V (eV/cell) -117939.6230 Target enthalpy (eV/cell) -117978.7365 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 6.745 1.860 -0.030 1.620 1.902 1.659 -0.072 -0.142 -0.079 0.006 0.006 0.004 0.006 0.006 2 6.722 1.857 -0.027 1.637 1.879 1.629 -0.076 -0.133 -0.072 0.006 0.006 0.004 0.006 0.006 3 6.728 1.852 -0.026 1.646 1.896 1.616 -0.073 -0.135 -0.075 0.006 0.006 0.004 0.006 0.006 4 6.647 1.822 -0.009 1.733 1.610 1.697 -0.076 -0.071 -0.081 0.005 0.004 0.003 0.006 0.005 5 6.710 1.856 -0.025 1.635 1.873 1.621 -0.073 -0.132 -0.073 0.006 0.006 0.004 0.006 0.006 6 6.730 1.860 -0.029 1.608 1.902 1.645 -0.076 -0.136 -0.072 0.006 0.006 0.004 0.006 0.005 7 6.748 1.845 -0.026 1.632 1.916 1.645 -0.075 -0.140 -0.076 0.006 0.006 0.003 0.006 0.006 8 6.711 1.854 -0.025 1.631 1.871 1.634 -0.074 -0.132 -0.074 0.006 0.006 0.003 0.006 0.006 9 6.619 1.832 -0.008 1.636 1.610 1.736 -0.067 -0.071 -0.073 0.004 0.006 0.004 0.004 0.006 10 6.730 1.866 -0.030 1.655 1.889 1.611 -0.078 -0.139 -0.071 0.006 0.006 0.004 0.006 0.006 11 6.711 1.855 -0.025 1.646 1.876 1.612 -0.073 -0.132 -0.074 0.006 0.006 0.004 0.006 0.006 12 6.770 1.830 -0.029 1.761 1.675 1.789 -0.093 -0.089 -0.103 0.008 0.005 0.004 0.006 0.005 25 6.791 1.860 -0.040 1.748 1.750 1.742 -0.099 -0.107 -0.096 0.006 0.007 0.005 0.007 0.006 26 6.795 1.859 -0.041 1.750 1.752 1.747 -0.100 -0.107 -0.099 0.006 0.007 0.005 0.008 0.006 27 6.774 1.860 -0.038 1.753 1.723 1.738 -0.099 -0.101 -0.095 0.006 0.007 0.006 0.007 0.006 28 6.788 1.859 -0.040 1.751 1.732 1.755 -0.099 -0.103 -0.100 0.006 0.007 0.006 0.007 0.006 29 6.783 1.859 -0.039 1.759 1.728 1.743 -0.101 -0.102 -0.096 0.006 0.007 0.006 0.007 0.006 30 6.791 1.860 -0.040 1.752 1.737 1.753 -0.099 -0.104 -0.100 0.006 0.007 0.006 0.008 0.006 31 6.802 1.860 -0.042 1.755 1.752 1.752 -0.100 -0.108 -0.100 0.006 0.008 0.005 0.008 0.006 32 6.791 1.860 -0.041 1.752 1.741 1.747 -0.100 -0.104 -0.097 0.006 0.008 0.006 0.007 0.006 33 6.796 1.860 -0.041 1.751 1.752 1.747 -0.099 -0.107 -0.100 0.006 0.008 0.005 0.007 0.006 34 6.818 1.874 -0.051 1.803 1.666 1.791 -0.114 -0.078 -0.113 0.007 0.009 0.007 0.009 0.007 35 6.803 1.861 -0.043 1.757 1.752 1.752 -0.101 -0.108 -0.100 0.007 0.008 0.005 0.008 0.006 36 6.781 1.861 -0.040 1.753 1.727 1.745 -0.099 -0.102 -0.096 0.006 0.008 0.006 0.007 0.006 49 6.814 1.855 -0.041 1.762 1.752 1.763 -0.103 -0.104 -0.103 0.007 0.007 0.006 0.008 0.006 50 6.819 1.855 -0.042 1.768 1.754 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.848 1.856 -0.047 1.787 1.758 1.781 -0.112 -0.100 -0.111 0.007 0.008 0.006 0.009 0.007 52 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 53 6.819 1.855 -0.042 1.765 1.754 1.765 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 54 6.819 1.855 -0.042 1.767 1.753 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.820 1.856 -0.042 1.763 1.758 1.764 -0.103 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 56 6.817 1.856 -0.042 1.763 1.757 1.762 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 57 6.815 1.856 -0.041 1.759 1.757 1.763 -0.102 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 58 6.834 1.856 -0.044 1.771 1.763 1.773 -0.107 -0.106 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.820 1.856 -0.042 1.762 1.759 1.765 -0.103 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 60 6.829 1.856 -0.044 1.769 1.760 1.771 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 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 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 1.771 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 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 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 78 6.831 1.854 -0.043 1.772 1.762 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 6.817 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 -0.041 1.767 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 1.765 1.748 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 1.747 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 1.788 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 1.788 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 1.786 -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 1.736 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 1.731 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 1.736 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 1.731 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 0.351 0.231 1.959 1.977 1.965 1.977 1.952 0.011 0.009 0.011 0.009 0.010 0.229 0.230 0.230 14 11.173 0.358 0.233 1.964 1.971 1.966 1.973 1.955 0.010 0.009 0.011 0.009 0.010 0.230 0.237 0.238 15 11.193 0.398 0.213 1.964 1.978 1.970 1.981 1.961 0.009 0.008 0.010 0.007 0.008 0.239 0.233 0.214 16 11.216 0.413 0.209 1.960 1.978 1.971 1.974 1.971 0.008 0.008 0.010 0.009 0.008 0.218 0.236 0.243 17 11.214 0.408 0.212 1.968 1.973 1.971 1.978 1.963 0.008 0.009 0.010 0.007 0.008 0.242 0.237 0.219 18 11.162 0.339 0.241 1.958 1.977 1.969 1.972 1.966 0.008 0.008 0.010 0.009 0.009 0.217 0.238 0.242 19 11.155 0.345 0.237 1.952 1.973 1.964 1.973 1.960 0.011 0.010 0.012 0.009 0.011 0.234 0.233 0.232 20 11.169 0.352 0.233 1.971 1.976 1.972 1.975 1.957 0.008 0.007 0.009 0.008 0.008 0.230 0.237 0.225 21 11.160 0.353 0.233 1.948 1.974 1.966 1.974 1.966 0.010 0.009 0.011 0.009 0.010 0.235 0.234 0.229 22 11.229 0.431 0.261 1.983 1.976 1.937 1.977 1.984 0.004 0.011 0.008 0.010 0.004 0.226 0.206 0.210 23 11.138 0.330 0.243 1.950 1.973 1.961 1.972 1.959 0.011 0.010 0.012 0.010 0.011 0.233 0.233 0.230 24 11.210 0.415 0.208 1.971 1.980 1.973 1.979 1.959 0.008 0.007 0.009 0.007 0.008 0.232 0.234 0.219 37 11.211 0.409 0.199 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.008 0.006 0.006 0.229 0.224 0.237 38 11.185 0.371 0.217 1.975 1.979 1.974 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.225 0.229 39 11.172 0.305 0.262 1.977 1.978 1.968 1.978 1.975 0.004 0.004 0.006 0.005 0.005 0.225 0.238 0.240 40 11.195 0.383 0.212 1.975 1.979 1.973 1.978 1.975 0.006 0.006 0.007 0.005 0.006 0.235 0.226 0.230 41 11.200 0.385 0.212 1.975 1.979 1.973 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.230 0.226 0.237 42 11.192 0.371 0.219 1.975 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 11.182 0.366 0.220 1.975 1.979 1.972 1.978 1.975 0.006 0.005 0.007 0.006 0.006 0.232 0.223 0.232 44 11.203 0.385 0.212 1.977 1.978 1.974 1.977 1.974 0.005 0.006 0.008 0.006 0.006 0.232 0.226 0.236 45 11.192 0.379 0.213 1.974 1.979 1.974 1.978 1.976 0.006 0.005 0.008 0.006 0.006 0.231 0.224 0.234 46 11.189 0.349 0.236 1.976 1.979 1.973 1.978 1.977 0.006 0.005 0.007 0.005 0.005 0.232 0.232 0.229 47 11.196 0.382 0.213 1.974 1.979 1.974 1.978 1.976 0.006 0.005 0.008 0.006 0.006 0.231 0.224 0.235 48 11.177 0.317 0.254 1.976 1.979 1.972 1.978 1.976 0.005 0.005 0.006 0.005 0.005 0.234 0.236 0.230 61 11.167 0.327 0.238 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 11.176 0.327 0.241 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.005 0.232 0.233 0.232 63 11.167 0.326 0.239 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 11.174 0.327 0.241 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.005 0.231 0.233 0.232 65 11.170 0.329 0.238 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 11.147 0.308 0.247 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.227 0.222 0.231 67 11.173 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 0.228 68 11.178 0.343 0.231 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 11.177 0.341 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.232 0.228 70 11.175 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.230 0.231 71 11.172 0.343 0.229 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 72 11.172 0.343 0.229 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.228 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 0.244 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 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 0.233 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 0.227 0.229 0.228 92 11.183 0.372 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 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 1.977 1.978 1.974 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 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 0.201 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 2.082 0.788 0.021 0.227 0.205 0.225 0.088 0.058 0.087 0.087 0.062 0.079 0.063 0.093 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1271 MB siesta: ============================== Begin CG move = 19 ============================== outcoor: Atomic coordinates (fractional): 0.48173192 0.42884134 0.38087776 1 1 O 0.48027477 0.91847235 0.37891998 1 2 O 0.98567206 0.17207532 0.37733617 1 3 O 1.03307702 0.65860780 0.38967890 1 4 O 0.65162885 0.17260204 0.37710545 1 5 O 0.65462811 0.67163975 0.38131123 1 6 O 0.82040369 0.42308038 0.37697640 1 7 O 0.82164432 0.92024950 0.37642734 1 8 O 0.16135149 0.44763169 0.39059480 1 9 O 0.15258634 0.91773930 0.38188018 1 10 O 0.31709599 0.17257940 0.37740163 1 11 O 0.30686499 0.66570458 0.38311581 1 12 O 0.64731759 0.34118063 0.36814245 2 13 Zn 0.64911920 0.83695391 0.36646352 2 14 Zn 0.99107205 0.34086289 0.37047086 2 15 Zn 0.99018981 0.82857723 0.36843832 2 16 Zn 0.31758492 0.34193532 0.36822004 2 17 Zn 0.31501449 0.83456731 0.36927787 2 18 Zn 0.48421148 0.08601834 0.36585430 2 19 Zn 0.48735329 0.59043541 0.36912579 2 20 Zn 0.15055543 0.08350215 0.36662358 2 21 Zn 0.14294199 0.57422495 0.35314544 2 22 Zn 0.81867071 0.08900916 0.36552594 2 23 Zn 0.82373169 0.59188425 0.36994682 2 24 Zn 0.64999048 0.33045266 0.32375768 1 25 O 0.65048153 0.82778019 0.32312813 1 26 O 0.98962567 0.33218369 0.32564306 1 27 O 0.98568694 0.82632285 0.32458220 1 28 O 0.31496345 0.33197014 0.32424439 1 29 O 0.31679946 0.82755689 0.32581006 1 30 O 0.48421804 0.07985792 0.32258727 1 31 O 0.48581699 0.58186278 0.32512443 1 32 O 0.15125080 0.07875324 0.32307535 1 33 O 0.14883682 0.58026823 0.31592176 1 34 O 0.81788987 0.08101033 0.32245401 1 35 O 0.82034325 0.58311163 0.32544626 1 36 O 0.81917763 0.41241524 0.31043843 2 37 Zn 0.81835969 0.91245610 0.30981202 2 38 Zn 0.15026774 0.40440002 0.30632256 2 39 Zn 0.15260354 0.91140750 0.30970358 2 40 Zn 0.48452915 0.41359485 0.30977575 2 41 Zn 0.48225194 0.91172626 0.30986142 2 42 Zn 0.65065106 0.16349343 0.30849695 2 43 Zn 0.65246891 0.66069242 0.30868569 2 44 Zn 0.31746222 0.16273850 0.30856699 2 45 Zn 0.33117543 0.66674145 0.30766220 2 46 Zn 0.98501839 0.16476731 0.30925747 2 47 Zn 0.97133995 0.66630030 0.30707850 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 0.18158223 0.60250995 0.40495784 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 -8.8130 D Electric field for dipole correction = 0.000000 -0.000000 0.002436 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117979.1339 -117978.0120 -117978.0924 0.2869 -5.0621 Dipole moment in unit cell = 0.0000 -0.0000 10.6879 D Electric field for dipole correction = -0.000000 0.000000 -0.002954 Ry/Bohr/e siesta: 2 -118011.7685 -117975.4876 -117975.5608 1.1000 -3.0137 Dipole moment in unit cell = -0.0000 0.0000 -7.7493 D Electric field for dipole correction = 0.000000 -0.000000 0.002142 Ry/Bohr/e siesta: 3 -117978.8715 -117978.0673 -117978.1935 0.2523 -5.1204 Dipole moment in unit cell = -0.0000 0.0000 -7.4106 D Electric field for dipole correction = 0.000000 -0.000000 0.002048 Ry/Bohr/e siesta: 4 -117978.8386 -117978.0833 -117978.1730 0.2391 -5.1277 Dipole moment in unit cell = -0.0000 0.0000 -7.4543 D Electric field for dipole correction = 0.000000 -0.000000 0.002060 Ry/Bohr/e siesta: 5 -117978.8259 -117978.0879 -117978.1858 0.2372 -5.1256 Dipole moment in unit cell = -0.0000 0.0000 -7.1859 D Electric field for dipole correction = 0.000000 -0.000000 0.001986 Ry/Bohr/e siesta: 6 -117978.7823 -117978.1193 -117978.2144 0.2141 -5.1154 Dipole moment in unit cell = -0.0000 0.0000 -7.2256 D Electric field for dipole correction = 0.000000 -0.000000 0.001997 Ry/Bohr/e siesta: 7 -117978.7453 -117978.1522 -117978.2481 0.1924 -5.0824 Dipole moment in unit cell = -0.0000 0.0000 -6.9495 D Electric field for dipole correction = 0.000000 -0.000000 0.001921 Ry/Bohr/e siesta: 8 -117978.7148 -117978.2011 -117978.2882 0.1498 -5.0381 Dipole moment in unit cell = -0.0000 0.0000 -6.9420 D Electric field for dipole correction = 0.000000 -0.000000 0.001919 Ry/Bohr/e siesta: 9 -117978.6960 -117978.2477 -117978.3342 0.1134 -4.9849 Dipole moment in unit cell = -0.0000 0.0000 -6.8560 D Electric field for dipole correction = 0.000000 -0.000000 0.001895 Ry/Bohr/e siesta: 10 -117978.6936 -117978.2973 -117978.3806 0.0690 -4.9338 Dipole moment in unit cell = -0.0000 0.0000 -6.7304 D Electric field for dipole correction = 0.000000 -0.000000 0.001860 Ry/Bohr/e siesta: 11 -117978.6915 -117978.3450 -117978.4251 0.0421 -4.9262 Dipole moment in unit cell = -0.0000 0.0000 -6.5879 D Electric field for dipole correction = 0.000000 -0.000000 0.001821 Ry/Bohr/e siesta: 12 -117978.6926 -117978.3637 -117978.4436 0.0383 -4.9322 Dipole moment in unit cell = -0.0000 0.0000 -6.5388 D Electric field for dipole correction = 0.000000 -0.000000 0.001807 Ry/Bohr/e siesta: 13 -117978.6905 -117978.3761 -117978.4569 0.0366 -4.9440 Dipole moment in unit cell = -0.0000 0.0000 -6.3367 D Electric field for dipole correction = 0.000000 -0.000000 0.001751 Ry/Bohr/e siesta: 14 -117978.6892 -117978.4332 -117978.5134 0.0284 -4.9783 Dipole moment in unit cell = -0.0000 0.0000 -6.1913 D Electric field for dipole correction = 0.000000 -0.000000 0.001711 Ry/Bohr/e siesta: 15 -117978.6920 -117978.4959 -117978.5769 0.0239 -4.9950 Dipole moment in unit cell = -0.0000 0.0000 -6.2534 D Electric field for dipole correction = 0.000000 -0.000000 0.001728 Ry/Bohr/e siesta: 16 -117978.6880 -117978.5073 -117978.5899 0.0219 -4.9986 Dipole moment in unit cell = -0.0000 0.0000 -6.3412 D Electric field for dipole correction = 0.000000 -0.000000 0.001753 Ry/Bohr/e siesta: 17 -117978.6856 -117978.5491 -117978.6325 0.0174 -4.9933 Dipole moment in unit cell = -0.0000 0.0000 -6.5755 D Electric field for dipole correction = 0.000000 -0.000000 0.001817 Ry/Bohr/e siesta: 18 -117978.6821 -117978.6052 -117978.6884 0.0176 -4.9914 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: 19 -117978.6815 -117978.6171 -117978.6987 0.0151 -4.9798 Dipole moment in unit cell = -0.0000 0.0000 -6.6333 D Electric field for dipole correction = 0.000000 -0.000000 0.001833 Ry/Bohr/e siesta: 20 -117978.6815 -117978.6215 -117978.7030 0.0117 -4.9804 Dipole moment in unit cell = -0.0000 0.0000 -6.6206 D Electric field for dipole correction = 0.000000 -0.000000 0.001830 Ry/Bohr/e siesta: 21 -117978.6813 -117978.6265 -117978.7079 0.0095 -4.9843 Dipole moment in unit cell = -0.0000 0.0000 -6.6101 D Electric field for dipole correction = 0.000000 -0.000000 0.001827 Ry/Bohr/e siesta: 22 -117978.6813 -117978.6329 -117978.7143 0.0070 -4.9862 Dipole moment in unit cell = -0.0000 0.0000 -6.5957 D Electric field for dipole correction = 0.000000 -0.000000 0.001823 Ry/Bohr/e siesta: 23 -117978.6813 -117978.6351 -117978.7164 0.0069 -4.9866 Dipole moment in unit cell = -0.0000 0.0000 -6.5849 D Electric field for dipole correction = 0.000000 -0.000000 0.001820 Ry/Bohr/e siesta: 24 -117978.6812 -117978.6371 -117978.7185 0.0065 -4.9881 Dipole moment in unit cell = -0.0000 0.0000 -6.6145 D Electric field for dipole correction = 0.000000 -0.000000 0.001828 Ry/Bohr/e siesta: 25 -117978.6808 -117978.6486 -117978.7302 0.0052 -4.9879 Dipole moment in unit cell = -0.0000 0.0000 -6.5999 D Electric field for dipole correction = 0.000000 -0.000000 0.001824 Ry/Bohr/e siesta: 26 -117978.6807 -117978.6516 -117978.7332 0.0042 -4.9906 Dipole moment in unit cell = -0.0000 0.0000 -6.5867 D Electric field for dipole correction = 0.000000 -0.000000 0.001821 Ry/Bohr/e siesta: 27 -117978.6807 -117978.6542 -117978.7360 0.0042 -4.9918 Dipole moment in unit cell = -0.0000 0.0000 -6.5773 D Electric field for dipole correction = 0.000000 -0.000000 0.001818 Ry/Bohr/e siesta: 28 -117978.6807 -117978.6577 -117978.7395 0.0037 -4.9916 Dipole moment in unit cell = -0.0000 0.0000 -6.5728 D Electric field for dipole correction = 0.000000 -0.000000 0.001817 Ry/Bohr/e siesta: 29 -117978.6807 -117978.6618 -117978.7437 0.0030 -4.9912 Dipole moment in unit cell = -0.0000 0.0000 -6.5717 D Electric field for dipole correction = 0.000000 -0.000000 0.001816 Ry/Bohr/e siesta: 30 -117978.6807 -117978.6621 -117978.7440 0.0028 -4.9909 Dipole moment in unit cell = -0.0000 0.0000 -6.5633 D Electric field for dipole correction = 0.000000 -0.000000 0.001814 Ry/Bohr/e siesta: 31 -117978.6806 -117978.6627 -117978.7446 0.0026 -4.9915 Dipole moment in unit cell = -0.0000 0.0000 -6.5667 D Electric field for dipole correction = 0.000000 -0.000000 0.001815 Ry/Bohr/e siesta: 32 -117978.6805 -117978.6706 -117978.7526 0.0022 -4.9920 Dipole moment in unit cell = -0.0000 0.0000 -6.5584 D Electric field for dipole correction = 0.000000 -0.000000 0.001813 Ry/Bohr/e siesta: 33 -117978.6806 -117978.6746 -117978.7566 0.0017 -4.9926 Dipole moment in unit cell = -0.0000 0.0000 -6.5669 D Electric field for dipole correction = 0.000000 -0.000000 0.001815 Ry/Bohr/e siesta: 34 -117978.6808 -117978.6763 -117978.7584 0.0010 -4.9907 Dipole moment in unit cell = -0.0000 0.0000 -6.5637 D Electric field for dipole correction = 0.000000 -0.000000 0.001814 Ry/Bohr/e siesta: 35 -117978.6808 -117978.6773 -117978.7590 0.0008 -4.9908 Dipole moment in unit cell = -0.0000 0.0000 -6.5661 D Electric field for dipole correction = 0.000000 -0.000000 0.001815 Ry/Bohr/e siesta: 36 -117978.6808 -117978.6783 -117978.7601 0.0007 -4.9902 Dipole moment in unit cell = -0.0000 0.0000 -6.5656 D Electric field for dipole correction = 0.000000 -0.000000 0.001815 Ry/Bohr/e siesta: 37 -117978.6808 -117978.6786 -117978.7603 0.0006 -4.9902 Dipole moment in unit cell = -0.0000 0.0000 -6.5651 D Electric field for dipole correction = 0.000000 -0.000000 0.001815 Ry/Bohr/e siesta: 38 -117978.6808 -117978.6782 -117978.7599 0.0005 -4.9902 Dipole moment in unit cell = -0.0000 0.0000 -6.5661 D Electric field for dipole correction = 0.000000 -0.000000 0.001815 Ry/Bohr/e siesta: 39 -117978.6808 -117978.6780 -117978.7597 0.0005 -4.9905 Dipole moment in unit cell = -0.0000 0.0000 -6.5652 D Electric field for dipole correction = 0.000000 -0.000000 0.001815 Ry/Bohr/e siesta: 40 -117978.6809 -117978.6780 -117978.7598 0.0005 -4.9907 Dipole moment in unit cell = -0.0000 0.0000 -6.5643 D Electric field for dipole correction = 0.000000 -0.000000 0.001814 Ry/Bohr/e siesta: E_KS(eV) = -117978.6789 siesta: Atomic forces (eV/Ang): 1 0.023994 -0.795901 -0.392003 2 0.542195 0.231979 -0.515536 3 0.227440 0.006416 -0.151367 4 -1.499237 0.828747 -1.286556 5 -0.129270 -0.236761 -0.340430 6 0.233536 0.286425 -0.435221 7 0.125964 0.097949 -0.046055 8 0.017370 -0.439353 -0.422084 9 0.267173 0.343834 -0.968757 10 -0.405576 0.192464 -0.595004 11 -0.130466 0.061798 -0.361771 12 0.557488 -0.306997 -0.000600 13 0.042396 0.003933 0.021195 14 0.227907 0.145327 0.352488 15 -0.043761 -0.229216 0.122809 16 0.198791 0.602280 0.447253 17 0.341614 -0.159707 0.417143 18 0.076124 0.618494 0.078025 19 -0.003055 0.103839 0.400723 20 0.307286 0.065923 0.121402 21 0.163192 -0.326496 0.487851 22 -0.192225 -0.079011 3.228611 23 -0.095212 -0.264097 0.392512 24 -0.326744 -0.229191 0.227393 25 0.079906 0.001848 -0.003357 26 -0.000085 0.046460 0.070862 27 0.055453 0.176338 -0.031456 28 0.074201 -0.087291 0.270228 29 -0.024295 0.131331 0.135450 30 -0.023958 -0.231001 -0.191525 31 -0.025539 0.037373 0.014100 32 -0.156356 -0.049423 -0.018150 33 0.003215 0.065995 0.019175 34 0.363451 0.210098 -1.013392 35 0.009004 0.010916 -0.052403 36 -0.058240 -0.144683 0.147722 37 -0.051167 0.034224 0.407322 38 -0.037424 -0.024046 0.079431 39 0.060335 -0.644472 1.216390 40 -0.157949 0.042955 0.042724 41 -0.082071 -0.111519 0.108283 42 0.157528 0.054944 -0.026639 43 0.028687 0.080979 0.216978 44 -0.091176 0.260455 0.385794 45 -0.005203 0.162144 0.376188 46 -0.313620 0.283451 -0.101735 47 0.001839 0.044759 0.184522 48 0.210091 0.285984 -0.014375 49 0.089620 0.067362 0.691866 50 0.059248 -0.095889 0.409163 51 0.002223 -0.017556 -1.148226 52 0.022781 -0.096327 0.461884 53 -0.076980 0.070304 0.468352 54 -0.082467 -0.094771 0.435467 55 -0.016271 0.027367 0.371040 56 0.018384 -0.101739 0.620292 57 0.049037 0.116449 0.544575 58 -0.094697 0.025453 -0.099506 59 -0.040627 0.093866 0.474521 60 0.098228 0.032288 0.261619 61 -0.024189 0.018245 0.078791 62 -0.064645 -0.058363 -0.116218 63 0.044297 0.009161 0.048070 64 0.051434 -0.031733 -0.108597 65 -0.011478 0.011632 0.047748 66 0.022209 0.103362 0.064315 67 0.143723 -0.116084 -0.230290 68 0.017424 0.069139 -0.185981 69 -0.156245 -0.137994 -0.232201 70 -0.020885 0.088688 -0.161373 71 0.016125 -0.076480 -0.062999 72 0.006338 0.061231 -0.060264 73 0.006925 0.003215 -0.028682 74 0.008361 0.009811 0.006804 75 -0.006642 0.004211 -0.019086 76 -0.004741 0.009007 0.012783 77 0.004027 0.002736 -0.013532 78 0.001811 -0.002328 0.068177 79 -0.013711 0.020397 0.056819 80 -0.008531 -0.018478 0.033274 81 0.016196 0.023008 0.044116 82 0.010063 -0.018810 0.034896 83 0.000505 0.015359 0.030427 84 -0.000393 -0.017196 0.040103 85 -0.005552 0.022665 0.082804 86 -0.016930 0.051142 0.055860 87 0.001713 0.026021 0.083649 88 0.013766 0.051374 0.062212 89 0.001691 0.026237 0.093061 90 0.000194 0.041652 0.074688 91 -0.001935 -0.033166 -0.137877 92 -0.000330 -0.012359 -0.120507 93 -0.007719 -0.020975 -0.120146 94 -0.001173 -0.009991 -0.114507 95 0.008754 -0.021510 -0.124704 96 0.000961 -0.006095 -0.112763 97 -0.000971 0.026208 0.160575 98 -0.002480 0.017354 0.167809 99 0.001495 0.026614 0.160082 100 0.003920 0.018186 0.167783 101 -0.000009 0.023921 0.156723 102 0.000205 0.019007 0.163119 103 0.004050 -0.016717 0.022248 104 0.003015 -0.021548 0.018172 105 -0.003522 -0.016801 0.021340 106 -0.001774 -0.020702 0.016216 107 -0.000136 -0.013590 0.027867 108 -0.000086 -0.019271 0.020314 109 0.001579 -0.170082 -0.169293 110 0.002330 -0.167792 -0.173411 111 -0.000386 -0.169411 -0.170032 112 -0.000236 -0.165739 -0.176662 113 -0.002260 -0.168418 -0.169909 114 -0.003051 -0.168242 -0.173269 115 -0.002749 0.065257 -0.205243 116 -0.002052 0.073182 -0.204473 117 -0.000117 0.065308 -0.202455 118 -0.000647 0.070166 -0.204294 119 0.002533 0.062910 -0.206433 120 0.000814 0.072672 -0.204042 121 -0.000655 0.067748 -0.342301 122 -0.000837 0.065655 -0.338863 123 0.000460 0.068674 -0.336854 124 0.000876 0.066549 -0.335574 125 0.000105 0.067634 -0.349598 126 0.000183 0.064004 -0.349928 127 -0.000055 -0.029909 -0.205264 128 -0.000128 -0.030546 -0.207579 129 0.000059 -0.030759 -0.210209 130 0.000102 -0.031011 -0.209782 131 0.000018 -0.028633 -0.196908 132 -0.000039 -0.028878 -0.196027 133 -0.382642 -1.617330 -2.226064 ---------------------------------------- Tot 0.220358 -0.700291 -1.098143 ---------------------------------------- Max 3.228611 Res 0.319398 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 3.228611 constrained Stress-tensor-Voigt (kbar): -14.89 -14.08 -5.12 0.40 0.60 0.66 (Free)E + p*V (eV/cell) -117941.1554 Target enthalpy (eV/cell) -117978.7606 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 1.862 -0.030 1.613 1.897 1.663 -0.071 -0.141 -0.079 0.006 0.006 0.004 0.006 0.006 2 6.717 1.859 -0.027 1.637 1.874 1.624 -0.075 -0.132 -0.071 0.006 0.006 0.004 0.006 0.006 3 6.725 1.853 -0.026 1.649 1.890 1.614 -0.072 -0.134 -0.075 0.006 0.006 0.004 0.005 0.006 4 6.701 1.815 -0.014 1.746 1.625 1.764 -0.079 -0.076 -0.102 0.005 0.004 0.003 0.007 0.005 5 6.707 1.857 -0.025 1.636 1.864 1.623 -0.073 -0.131 -0.073 0.006 0.006 0.004 0.006 0.006 6 6.724 1.862 -0.029 1.604 1.900 1.641 -0.075 -0.135 -0.071 0.006 0.006 0.004 0.006 0.005 7 6.747 1.845 -0.026 1.633 1.914 1.646 -0.075 -0.140 -0.076 0.006 0.005 0.003 0.006 0.006 8 6.706 1.854 -0.024 1.634 1.866 1.629 -0.074 -0.131 -0.073 0.006 0.006 0.003 0.005 0.006 9 6.640 1.816 -0.005 1.675 1.611 1.739 -0.077 -0.072 -0.071 0.004 0.006 0.003 0.003 0.006 10 6.724 1.869 -0.030 1.661 1.880 1.601 -0.078 -0.137 -0.070 0.006 0.006 0.004 0.006 0.006 11 6.708 1.856 -0.025 1.645 1.870 1.613 -0.072 -0.131 -0.075 0.006 0.006 0.004 0.005 0.006 12 6.758 1.823 -0.025 1.752 1.683 1.778 -0.090 -0.088 -0.100 0.007 0.005 0.004 0.006 0.005 25 6.787 1.860 -0.040 1.746 1.747 1.740 -0.098 -0.106 -0.095 0.006 0.007 0.005 0.007 0.006 26 6.793 1.860 -0.041 1.749 1.750 1.746 -0.100 -0.106 -0.098 0.006 0.007 0.005 0.008 0.006 27 6.767 1.861 -0.037 1.751 1.716 1.736 -0.099 -0.099 -0.094 0.006 0.007 0.006 0.007 0.006 28 6.782 1.860 -0.039 1.750 1.724 1.754 -0.098 -0.101 -0.100 0.006 0.007 0.006 0.007 0.006 29 6.776 1.859 -0.038 1.758 1.721 1.742 -0.101 -0.100 -0.095 0.006 0.007 0.006 0.007 0.006 30 6.785 1.860 -0.040 1.749 1.733 1.751 -0.098 -0.103 -0.099 0.006 0.007 0.006 0.007 0.006 31 6.800 1.861 -0.042 1.754 1.749 1.752 -0.100 -0.107 -0.100 0.006 0.008 0.005 0.007 0.006 32 6.786 1.861 -0.040 1.749 1.738 1.744 -0.099 -0.104 -0.096 0.006 0.007 0.006 0.007 0.006 33 6.794 1.860 -0.041 1.750 1.749 1.746 -0.098 -0.107 -0.099 0.006 0.008 0.005 0.007 0.006 34 6.814 1.876 -0.051 1.805 1.652 1.793 -0.114 -0.073 -0.113 0.007 0.009 0.007 0.009 0.007 35 6.802 1.861 -0.043 1.756 1.750 1.751 -0.100 -0.108 -0.100 0.006 0.008 0.005 0.008 0.006 36 6.775 1.862 -0.039 1.753 1.719 1.743 -0.099 -0.100 -0.095 0.006 0.007 0.006 0.007 0.006 49 6.812 1.855 -0.041 1.761 1.751 1.762 -0.102 -0.104 -0.103 0.007 0.007 0.006 0.007 0.006 50 6.819 1.855 -0.042 1.768 1.753 1.763 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 51 6.849 1.857 -0.048 1.788 1.757 1.782 -0.112 -0.100 -0.112 0.007 0.008 0.006 0.009 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 6.818 1.855 -0.042 1.765 1.753 1.765 -0.103 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 54 6.818 1.855 -0.042 1.767 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.819 1.856 -0.042 1.763 1.758 1.764 -0.103 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 56 6.815 1.856 -0.042 1.763 1.755 1.761 -0.103 -0.107 -0.102 0.007 0.008 0.006 0.008 0.007 57 6.813 1.856 -0.041 1.758 1.756 1.763 -0.102 -0.107 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.833 1.856 -0.044 1.771 1.762 1.773 -0.107 -0.106 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.818 1.856 -0.042 1.761 1.758 1.765 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 60 6.827 1.856 -0.043 1.768 1.759 1.770 -0.106 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 73 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 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 1.771 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 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 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 78 6.831 1.854 -0.043 1.772 1.762 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 -0.042 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 1.767 1.747 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.765 1.748 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 1.747 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 1.788 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 1.788 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 1.786 -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 1.736 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 1.731 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 1.736 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 1.731 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 11.153 0.357 0.227 1.962 1.977 1.965 1.977 1.953 0.011 0.008 0.011 0.008 0.010 0.229 0.229 0.230 14 11.179 0.367 0.230 1.965 1.970 1.967 1.973 1.956 0.010 0.009 0.011 0.009 0.010 0.229 0.237 0.238 15 11.200 0.408 0.210 1.966 1.978 1.971 1.981 1.962 0.009 0.008 0.009 0.007 0.008 0.239 0.232 0.212 16 11.223 0.423 0.205 1.960 1.978 1.972 1.974 1.974 0.008 0.008 0.010 0.009 0.008 0.214 0.235 0.244 17 11.221 0.418 0.209 1.969 1.973 1.972 1.979 1.964 0.008 0.009 0.010 0.007 0.008 0.242 0.237 0.216 18 11.162 0.341 0.240 1.956 1.976 1.970 1.972 1.966 0.009 0.008 0.010 0.009 0.009 0.219 0.238 0.241 19 11.159 0.352 0.234 1.953 1.973 1.964 1.973 1.962 0.010 0.009 0.012 0.009 0.011 0.234 0.232 0.231 20 11.170 0.356 0.231 1.972 1.975 1.973 1.975 1.955 0.009 0.007 0.010 0.008 0.008 0.229 0.237 0.226 21 11.165 0.360 0.229 1.947 1.974 1.966 1.974 1.969 0.010 0.009 0.011 0.009 0.010 0.235 0.233 0.228 22 11.231 0.443 0.260 1.984 1.977 1.934 1.977 1.985 0.004 0.012 0.008 0.011 0.004 0.220 0.205 0.208 23 11.142 0.336 0.239 1.951 1.973 1.962 1.972 1.961 0.011 0.010 0.012 0.009 0.011 0.233 0.232 0.230 24 11.216 0.422 0.208 1.972 1.980 1.974 1.979 1.960 0.008 0.007 0.010 0.007 0.008 0.233 0.233 0.216 37 11.219 0.422 0.193 1.976 1.980 1.975 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.229 0.224 0.238 38 11.190 0.379 0.213 1.975 1.979 1.974 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.224 0.229 39 11.176 0.308 0.263 1.978 1.978 1.967 1.978 1.975 0.004 0.004 0.006 0.006 0.005 0.225 0.238 0.241 40 11.200 0.392 0.207 1.975 1.979 1.973 1.978 1.975 0.006 0.006 0.008 0.005 0.006 0.235 0.226 0.230 41 11.207 0.395 0.206 1.976 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.006 0.006 0.230 0.226 0.238 42 11.197 0.379 0.214 1.975 1.979 1.973 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.235 0.226 0.232 43 11.186 0.372 0.216 1.975 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.006 0.006 0.232 0.223 0.232 44 11.209 0.394 0.208 1.977 1.978 1.975 1.977 1.974 0.005 0.006 0.008 0.006 0.005 0.233 0.226 0.236 45 11.197 0.388 0.209 1.975 1.979 1.974 1.978 1.976 0.006 0.005 0.008 0.006 0.006 0.230 0.224 0.235 46 11.195 0.357 0.233 1.976 1.979 1.973 1.978 1.977 0.006 0.005 0.007 0.005 0.005 0.233 0.232 0.229 47 11.201 0.390 0.209 1.974 1.979 1.974 1.978 1.976 0.006 0.005 0.008 0.006 0.006 0.231 0.224 0.235 48 11.182 0.321 0.253 1.976 1.978 1.972 1.977 1.977 0.005 0.005 0.006 0.005 0.005 0.234 0.237 0.230 61 11.168 0.328 0.238 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 11.177 0.328 0.240 1.976 1.980 1.973 1.980 1.975 0.005 0.004 0.006 0.004 0.005 0.232 0.234 0.232 63 11.168 0.327 0.239 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 11.175 0.328 0.240 1.976 1.980 1.973 1.981 1.975 0.005 0.005 0.006 0.004 0.005 0.231 0.233 0.232 65 11.170 0.330 0.237 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 11.146 0.308 0.247 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.227 0.222 0.231 67 11.173 0.338 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.231 0.228 68 11.178 0.344 0.230 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 11.178 0.341 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.232 0.228 70 11.176 0.342 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.230 0.231 71 11.172 0.344 0.228 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 72 11.172 0.344 0.229 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.228 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 0.244 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 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 0.233 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 0.227 0.229 0.228 92 11.183 0.372 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 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 1.977 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 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 0.201 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 1.996 0.621 0.029 0.226 0.203 0.226 0.100 0.062 0.086 0.103 0.077 0.085 0.074 0.104 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1273 MB siesta: ============================== Begin CG move = 20 ============================== outcoor: Atomic coordinates (fractional): 0.48187701 0.42835140 0.38034664 1 1 O 0.48073096 0.91875919 0.37851319 1 2 O 0.98550389 0.17200027 0.37703213 1 3 O 1.02958578 0.65954906 0.38870372 1 4 O 0.65166639 0.17242180 0.37683009 1 5 O 0.65457814 0.67162181 0.38079540 1 6 O 0.82027100 0.42287486 0.37666818 1 7 O 0.82138059 0.92048393 0.37616702 1 8 O 0.16063602 0.44550998 0.38951840 1 9 O 0.15236431 0.91792933 0.38129533 1 10 O 0.31713422 0.17234016 0.37711447 1 11 O 0.30753762 0.66610228 0.38268091 1 12 O 0.64763197 0.34099256 0.36782954 2 13 Zn 0.64927479 0.83701580 0.36625466 2 14 Zn 0.99054716 0.34058292 0.37001880 2 15 Zn 0.98976568 0.82919710 0.36806017 2 16 Zn 0.31758615 0.34152645 0.36785913 2 17 Zn 0.31507366 0.83494614 0.36885846 2 18 Zn 0.48424988 0.08610439 0.36569112 2 19 Zn 0.48741602 0.59029945 0.36870130 2 20 Zn 0.15054724 0.08382252 0.36640157 2 21 Zn 0.14291281 0.57470750 0.35351373 2 22 Zn 0.81862144 0.08889701 0.36539600 2 23 Zn 0.82329343 0.59167025 0.36948990 2 24 Zn 0.65004670 0.33037101 0.32358163 1 25 O 0.65052482 0.82784200 0.32299831 1 26 O 0.98926214 0.33199011 0.32534885 1 27 O 0.98558585 0.82649638 0.32434981 1 28 O 0.31520296 0.33174229 0.32403545 1 29 O 0.31687260 0.82760864 0.32551460 1 30 O 0.48421074 0.07992481 0.32245591 1 31 O 0.48572909 0.58182357 0.32483103 1 32 O 0.15127436 0.07890431 0.32292220 1 33 O 0.14890701 0.58029117 0.31602343 1 34 O 0.81786232 0.08097859 0.32234271 1 35 O 0.82015933 0.58297026 0.32513194 1 36 O 0.81906584 0.41244451 0.31033161 2 37 Zn 0.81834743 0.91248195 0.30975799 2 38 Zn 0.15031962 0.40494079 0.30640652 2 39 Zn 0.15256294 0.91144220 0.30964190 2 40 Zn 0.48452956 0.41358824 0.30970711 2 41 Zn 0.48230555 0.91177369 0.30980038 2 42 Zn 0.65066698 0.16343563 0.30842966 2 43 Zn 0.65239040 0.66074297 0.30859814 2 44 Zn 0.31748248 0.16275063 0.30849159 2 45 Zn 0.33036209 0.66656674 0.30756031 2 46 Zn 0.98498337 0.16465432 0.30914009 2 47 Zn 0.97220715 0.66611848 0.30704411 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 0.18602988 0.60457894 0.40544543 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 -4.5565 D Electric field for dipole correction = 0.000000 -0.000000 0.001259 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117979.1111 -117978.9234 -117979.0052 0.3432 -4.9034 Dipole moment in unit cell = -0.0000 0.0000 -75.1245 D Electric field for dipole correction = 0.000000 -0.000000 0.020765 Ry/Bohr/e siesta: 2 -119344.5706 -117957.8350 -117957.9318 7.3676 -1.4817 Dipole moment in unit cell = -0.0000 0.0000 -5.2379 D Electric field for dipole correction = 0.000000 -0.000000 0.001448 Ry/Bohr/e siesta: 3 -117978.8951 -117978.8840 -117978.9856 0.2527 -4.8821 Dipole moment in unit cell = -0.0000 0.0000 -5.5066 D Electric field for dipole correction = 0.000000 -0.000000 0.001522 Ry/Bohr/e siesta: 4 -117978.8492 -117978.8618 -117978.9536 0.2243 -4.8754 Dipole moment in unit cell = -0.0000 0.0000 -5.9855 D Electric field for dipole correction = 0.000000 -0.000000 0.001654 Ry/Bohr/e siesta: 5 -117978.7956 -117978.8136 -117978.9007 0.1720 -4.8718 Dipole moment in unit cell = -0.0000 0.0000 -6.1743 D Electric field for dipole correction = 0.000000 -0.000000 0.001707 Ry/Bohr/e siesta: 6 -117978.7780 -117978.7881 -117978.8686 0.1422 -4.8837 Dipole moment in unit cell = -0.0000 0.0000 -6.3104 D Electric field for dipole correction = 0.000000 -0.000000 0.001744 Ry/Bohr/e siesta: 7 -117978.7462 -117978.7320 -117978.8105 0.0753 -4.9692 Dipole moment in unit cell = -0.0000 0.0000 -6.2087 D Electric field for dipole correction = 0.000000 -0.000000 0.001716 Ry/Bohr/e siesta: 8 -117978.7427 -117978.7184 -117978.7953 0.0655 -5.0077 Dipole moment in unit cell = -0.0000 0.0000 -6.3461 D Electric field for dipole correction = 0.000000 -0.000000 0.001754 Ry/Bohr/e siesta: 9 -117978.7382 -117978.7014 -117978.7826 0.0636 -4.9978 Dipole moment in unit cell = -0.0000 0.0000 -6.5691 D Electric field for dipole correction = 0.000000 -0.000000 0.001816 Ry/Bohr/e siesta: 10 -117978.7356 -117978.6505 -117978.7303 0.0495 -4.9967 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: 11 -117978.7355 -117978.6454 -117978.7276 0.0475 -5.0024 Dipole moment in unit cell = -0.0000 0.0000 -6.6063 D Electric field for dipole correction = 0.000000 -0.000000 0.001826 Ry/Bohr/e siesta: 12 -117978.7353 -117978.5998 -117978.6813 0.0409 -4.9956 Dipole moment in unit cell = -0.0000 0.0000 -6.6135 D Electric field for dipole correction = 0.000000 -0.000000 0.001828 Ry/Bohr/e siesta: 13 -117978.7354 -117978.6009 -117978.6858 0.0424 -4.9955 Dipole moment in unit cell = -0.0000 0.0000 -6.5162 D Electric field for dipole correction = 0.000000 -0.000000 0.001801 Ry/Bohr/e siesta: 14 -117978.7345 -117978.5181 -117978.6031 0.0306 -4.9924 Dipole moment in unit cell = -0.0000 0.0000 -6.2499 D Electric field for dipole correction = 0.000000 -0.000000 0.001727 Ry/Bohr/e siesta: 15 -117978.7369 -117978.3067 -117978.3899 0.0206 -5.0163 Dipole moment in unit cell = -0.0000 0.0000 -6.3311 D Electric field for dipole correction = 0.000000 -0.000000 0.001750 Ry/Bohr/e siesta: 16 -117978.7347 -117978.2473 -117978.3322 0.0153 -4.9881 Dipole moment in unit cell = -0.0000 0.0000 -6.2757 D Electric field for dipole correction = 0.000000 -0.000000 0.001735 Ry/Bohr/e siesta: 17 -117978.7348 -117978.2234 -117978.3067 0.0096 -4.9893 Dipole moment in unit cell = -0.0000 0.0000 -6.2756 D Electric field for dipole correction = 0.000000 -0.000000 0.001735 Ry/Bohr/e siesta: 18 -117978.7346 -117978.2184 -117978.3016 0.0084 -4.9882 Dipole moment in unit cell = -0.0000 0.0000 -6.3086 D Electric field for dipole correction = 0.000000 -0.000000 0.001744 Ry/Bohr/e siesta: 19 -117978.7336 -117978.2485 -117978.3314 0.0050 -4.9824 Dipole moment in unit cell = -0.0000 0.0000 -6.3293 D Electric field for dipole correction = 0.000000 -0.000000 0.001749 Ry/Bohr/e siesta: 20 -117978.7331 -117978.2792 -117978.3612 0.0048 -4.9802 Dipole moment in unit cell = -0.0000 0.0000 -6.3641 D Electric field for dipole correction = 0.000000 -0.000000 0.001759 Ry/Bohr/e siesta: 21 -117978.7328 -117978.3220 -117978.4039 0.0058 -4.9784 Dipole moment in unit cell = -0.0000 0.0000 -6.3705 D Electric field for dipole correction = 0.000000 -0.000000 0.001761 Ry/Bohr/e siesta: 22 -117978.7327 -117978.3349 -117978.4167 0.0061 -4.9781 Dipole moment in unit cell = -0.0000 0.0000 -6.3754 D Electric field for dipole correction = 0.000000 -0.000000 0.001762 Ry/Bohr/e siesta: 23 -117978.7327 -117978.3688 -117978.4504 0.0063 -4.9769 Dipole moment in unit cell = -0.0000 0.0000 -6.3688 D Electric field for dipole correction = 0.000000 -0.000000 0.001760 Ry/Bohr/e siesta: 24 -117978.7327 -117978.4765 -117978.5580 0.0036 -4.9746 Dipole moment in unit cell = -0.0000 0.0000 -6.3800 D Electric field for dipole correction = 0.000000 -0.000000 0.001763 Ry/Bohr/e siesta: 25 -117978.7326 -117978.5433 -117978.6247 0.0031 -4.9725 Dipole moment in unit cell = -0.0000 0.0000 -6.3878 D Electric field for dipole correction = 0.000000 -0.000000 0.001766 Ry/Bohr/e siesta: 26 -117978.7326 -117978.5744 -117978.6556 0.0012 -4.9695 Dipole moment in unit cell = -0.0000 0.0000 -6.3893 D Electric field for dipole correction = 0.000000 -0.000000 0.001766 Ry/Bohr/e siesta: 27 -117978.7326 -117978.5779 -117978.6591 0.0013 -4.9694 Dipole moment in unit cell = -0.0000 0.0000 -6.3952 D Electric field for dipole correction = 0.000000 -0.000000 0.001768 Ry/Bohr/e siesta: 28 -117978.7324 -117978.6346 -117978.7158 0.0017 -4.9689 Dipole moment in unit cell = -0.0000 0.0000 -6.3923 D Electric field for dipole correction = 0.000000 -0.000000 0.001767 Ry/Bohr/e siesta: 29 -117978.7324 -117978.6445 -117978.7257 0.0013 -4.9694 Dipole moment in unit cell = -0.0000 0.0000 -6.3882 D Electric field for dipole correction = 0.000000 -0.000000 0.001766 Ry/Bohr/e siesta: 30 -117978.7326 -117978.6863 -117978.7676 0.0007 -4.9689 Dipole moment in unit cell = -0.0000 0.0000 -6.3896 D Electric field for dipole correction = 0.000000 -0.000000 0.001766 Ry/Bohr/e siesta: 31 -117978.7326 -117978.7071 -117978.7884 0.0006 -4.9685 Dipole moment in unit cell = -0.0000 0.0000 -6.3904 D Electric field for dipole correction = 0.000000 -0.000000 0.001766 Ry/Bohr/e siesta: 32 -117978.7326 -117978.7119 -117978.7930 0.0006 -4.9685 Dipole moment in unit cell = -0.0000 0.0000 -6.3931 D Electric field for dipole correction = 0.000000 -0.000000 0.001767 Ry/Bohr/e siesta: 33 -117978.7327 -117978.7192 -117978.8003 0.0004 -4.9686 Dipole moment in unit cell = -0.0000 0.0000 -6.3926 D Electric field for dipole correction = 0.000000 -0.000000 0.001767 Ry/Bohr/e siesta: E_KS(eV) = -117978.7241 siesta: Atomic forces (eV/Ang): 1 0.000421 -0.726092 -0.317861 2 0.465127 0.158080 -0.463227 3 0.227075 -0.003611 -0.159146 4 -0.413565 0.260171 -0.775963 5 -0.131991 -0.200064 -0.334820 6 0.198237 0.278771 -0.427744 7 0.109155 0.117305 -0.059724 8 0.013283 -0.448682 -0.371521 9 0.350272 0.894855 -0.758542 10 -0.371493 0.177544 -0.570906 11 -0.119648 0.062451 -0.356421 12 0.498716 -0.278364 0.076795 13 0.060711 -0.045387 0.089210 14 0.224434 0.141117 0.288231 15 -0.036947 -0.221757 0.145955 16 0.142455 0.459449 0.421348 17 0.310058 -0.188526 0.474278 18 0.118938 0.737801 0.021370 19 -0.005236 0.101058 0.427113 20 0.376933 0.006763 -0.010302 21 0.154229 -0.271851 0.381514 22 -0.283232 -0.052231 2.826729 23 -0.089799 -0.240740 0.402721 24 -0.287425 -0.238594 0.396486 25 0.073112 0.001196 0.011554 26 -0.006408 0.036830 0.058219 27 0.056123 0.155136 -0.013160 28 0.079404 -0.091979 0.265746 29 -0.042182 0.134839 0.152538 30 -0.027566 -0.239225 -0.142141 31 -0.024839 0.032111 0.013969 32 -0.173640 -0.030639 -0.009814 33 -0.000703 0.051680 0.010847 34 0.370737 0.194117 -0.775217 35 0.011827 0.017059 -0.051188 36 -0.054407 -0.129722 0.137144 37 -0.050212 0.026845 0.332634 38 -0.039872 -0.024531 0.070998 39 0.059682 -0.660949 1.174218 40 -0.165851 0.065390 0.038715 41 -0.076506 -0.122377 0.102705 42 0.169034 0.057946 -0.032079 43 0.031989 0.084316 0.216397 44 -0.081317 0.264281 0.357541 45 -0.003088 0.150666 0.376509 46 -0.296315 0.248640 -0.062507 47 0.001038 0.029872 0.213856 48 0.149983 0.269476 0.017797 49 0.085157 0.065527 0.648876 50 0.056574 -0.091628 0.379285 51 0.002550 -0.018027 -1.114783 52 0.023611 -0.094106 0.430733 53 -0.074098 0.070066 0.433881 54 -0.080829 -0.092428 0.407175 55 -0.015555 0.026819 0.344593 56 0.015233 -0.096981 0.581832 57 0.046345 0.110374 0.506324 58 -0.087050 0.025374 -0.134136 59 -0.038845 0.089904 0.440215 60 0.090376 0.033197 0.211451 61 -0.023715 0.015714 0.075691 62 -0.062905 -0.057014 -0.111611 63 0.042165 0.008953 0.045891 64 0.053377 -0.032758 -0.107295 65 -0.009898 0.011795 0.045733 66 0.018971 0.094975 0.056572 67 0.136403 -0.112567 -0.224043 68 0.017521 0.070065 -0.186247 69 -0.148929 -0.131930 -0.225633 70 -0.022530 0.086163 -0.159082 71 0.016452 -0.073461 -0.064371 72 0.007732 0.059524 -0.061364 73 0.006705 0.003542 -0.028612 74 0.007990 0.010074 0.005816 75 -0.006291 0.004140 -0.018999 76 -0.004865 0.009451 0.012472 77 0.003871 0.002649 -0.013712 78 0.002300 -0.001335 0.064206 79 -0.012906 0.019506 0.054838 80 -0.008152 -0.018247 0.033715 81 0.015486 0.021732 0.042692 82 0.009896 -0.018186 0.034313 83 0.000410 0.014592 0.029913 84 -0.000649 -0.016817 0.039350 85 -0.005398 0.023410 0.082242 86 -0.016101 0.050185 0.056527 87 0.001574 0.026939 0.083582 88 0.012721 0.050209 0.062022 89 0.001688 0.026602 0.092406 90 0.000396 0.041256 0.074787 91 -0.001813 -0.032358 -0.136477 92 -0.000628 -0.012361 -0.120687 93 -0.007286 -0.020836 -0.119827 94 -0.001126 -0.010234 -0.114597 95 0.008186 -0.021623 -0.124478 96 0.001225 -0.006186 -0.113086 97 -0.000926 0.026062 0.161024 98 -0.002284 0.017671 0.167997 99 0.001437 0.026478 0.160511 100 0.003753 0.018484 0.167882 101 -0.000002 0.023879 0.157304 102 0.000156 0.019210 0.163510 103 0.003930 -0.016840 0.022593 104 0.002989 -0.021542 0.018784 105 -0.003397 -0.016866 0.021669 106 -0.001787 -0.020723 0.016876 107 -0.000145 -0.013759 0.027860 108 -0.000051 -0.019272 0.020949 109 0.001528 -0.169932 -0.169742 110 0.002242 -0.167746 -0.173717 111 -0.000392 -0.169249 -0.170461 112 -0.000261 -0.165807 -0.176726 113 -0.002206 -0.168287 -0.170358 114 -0.002936 -0.168181 -0.173536 115 -0.002632 0.065361 -0.205448 116 -0.002041 0.072886 -0.204752 117 -0.000115 0.065391 -0.202746 118 -0.000622 0.069958 -0.204635 119 0.002414 0.063020 -0.206616 120 0.000786 0.072380 -0.204378 121 -0.000634 0.067739 -0.341937 122 -0.000787 0.065752 -0.338541 123 0.000445 0.068671 -0.336502 124 0.000847 0.066663 -0.335252 125 0.000107 0.067573 -0.349248 126 0.000193 0.064130 -0.349610 127 -0.000056 -0.029970 -0.205535 128 -0.000118 -0.030588 -0.207866 129 0.000058 -0.030821 -0.210481 130 0.000093 -0.031055 -0.210068 131 0.000020 -0.028709 -0.197187 132 -0.000038 -0.028925 -0.196312 133 -1.581573 -1.578355 -2.843252 ---------------------------------------- Tot -0.055927 -0.821220 -1.269004 ---------------------------------------- Max 2.843252 Res 0.311307 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 2.843252 constrained Stress-tensor-Voigt (kbar): -14.89 -14.17 -5.58 0.21 0.58 0.91 (Free)E + p*V (eV/cell) -117940.5986 Target enthalpy (eV/cell) -117978.8053 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 1.861 -0.030 1.617 1.901 1.661 -0.072 -0.141 -0.079 0.006 0.006 0.004 0.006 0.006 2 6.720 1.858 -0.027 1.637 1.877 1.627 -0.076 -0.133 -0.072 0.006 0.006 0.004 0.006 0.006 3 6.727 1.852 -0.026 1.648 1.893 1.615 -0.073 -0.135 -0.075 0.006 0.006 0.004 0.006 0.006 4 6.668 1.816 -0.010 1.738 1.615 1.725 -0.077 -0.073 -0.090 0.005 0.004 0.003 0.007 0.005 5 6.708 1.857 -0.025 1.636 1.869 1.622 -0.073 -0.131 -0.073 0.006 0.006 0.004 0.006 0.006 6 6.727 1.861 -0.029 1.607 1.901 1.643 -0.076 -0.136 -0.071 0.006 0.006 0.004 0.006 0.005 7 6.748 1.845 -0.026 1.633 1.915 1.645 -0.075 -0.140 -0.076 0.006 0.005 0.003 0.006 0.006 8 6.709 1.854 -0.024 1.632 1.869 1.631 -0.074 -0.131 -0.074 0.006 0.006 0.003 0.005 0.006 9 6.627 1.824 -0.006 1.652 1.610 1.739 -0.071 -0.072 -0.072 0.004 0.006 0.003 0.004 0.006 10 6.728 1.867 -0.030 1.658 1.885 1.607 -0.078 -0.139 -0.071 0.006 0.006 0.004 0.006 0.006 11 6.710 1.856 -0.025 1.645 1.873 1.612 -0.072 -0.132 -0.075 0.006 0.006 0.004 0.005 0.006 12 6.764 1.827 -0.028 1.758 1.677 1.785 -0.092 -0.088 -0.102 0.007 0.005 0.004 0.006 0.005 25 6.789 1.860 -0.040 1.747 1.748 1.741 -0.099 -0.106 -0.096 0.006 0.007 0.005 0.007 0.006 26 6.794 1.860 -0.041 1.750 1.751 1.746 -0.100 -0.106 -0.099 0.006 0.007 0.005 0.008 0.006 27 6.770 1.860 -0.037 1.752 1.720 1.737 -0.099 -0.100 -0.094 0.006 0.007 0.006 0.007 0.006 28 6.785 1.860 -0.040 1.751 1.728 1.755 -0.098 -0.102 -0.100 0.006 0.007 0.006 0.007 0.006 29 6.780 1.859 -0.039 1.758 1.724 1.742 -0.101 -0.101 -0.095 0.006 0.007 0.006 0.007 0.006 30 6.788 1.860 -0.040 1.751 1.735 1.752 -0.099 -0.103 -0.100 0.006 0.007 0.006 0.007 0.006 31 6.801 1.860 -0.042 1.755 1.750 1.752 -0.100 -0.107 -0.100 0.006 0.008 0.005 0.007 0.006 32 6.789 1.861 -0.041 1.751 1.740 1.746 -0.099 -0.104 -0.097 0.006 0.007 0.006 0.007 0.006 33 6.795 1.860 -0.041 1.750 1.751 1.747 -0.098 -0.107 -0.099 0.006 0.008 0.005 0.007 0.006 34 6.816 1.875 -0.051 1.804 1.659 1.792 -0.114 -0.076 -0.113 0.007 0.009 0.007 0.009 0.007 35 6.803 1.861 -0.043 1.757 1.751 1.752 -0.101 -0.108 -0.100 0.007 0.008 0.005 0.008 0.006 36 6.778 1.861 -0.039 1.753 1.723 1.744 -0.099 -0.101 -0.096 0.006 0.008 0.006 0.007 0.006 49 6.813 1.855 -0.041 1.762 1.751 1.762 -0.102 -0.104 -0.103 0.007 0.007 0.006 0.007 0.006 50 6.819 1.855 -0.042 1.768 1.754 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.849 1.857 -0.047 1.787 1.757 1.781 -0.112 -0.100 -0.112 0.007 0.008 0.006 0.009 0.007 52 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 53 6.819 1.855 -0.042 1.765 1.754 1.765 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 54 6.818 1.855 -0.042 1.767 1.753 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.819 1.856 -0.042 1.763 1.758 1.764 -0.103 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 56 6.816 1.856 -0.042 1.763 1.756 1.761 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 57 6.814 1.856 -0.041 1.759 1.756 1.763 -0.102 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 58 6.833 1.856 -0.044 1.771 1.762 1.773 -0.107 -0.106 -0.107 0.007 0.008 0.006 0.008 0.007 59 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 60 6.828 1.856 -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 6.831 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 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 1.771 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 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 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 78 6.831 1.854 -0.043 1.772 1.762 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 6.817 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 1.767 1.747 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.765 1.748 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 1.747 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 1.788 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 1.788 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 1.788 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 1.786 -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 1.736 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 1.731 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 1.736 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 1.731 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 11.152 0.354 0.229 1.961 1.977 1.965 1.977 1.953 0.011 0.009 0.011 0.008 0.010 0.229 0.230 0.230 14 11.176 0.362 0.231 1.964 1.971 1.966 1.973 1.955 0.010 0.009 0.011 0.009 0.010 0.230 0.237 0.238 15 11.197 0.403 0.211 1.965 1.978 1.971 1.981 1.961 0.009 0.008 0.010 0.007 0.008 0.239 0.233 0.213 16 11.220 0.418 0.207 1.960 1.978 1.971 1.974 1.973 0.008 0.008 0.010 0.009 0.008 0.216 0.236 0.244 17 11.218 0.413 0.211 1.968 1.973 1.971 1.979 1.964 0.008 0.009 0.010 0.007 0.008 0.242 0.237 0.217 18 11.162 0.340 0.240 1.957 1.976 1.969 1.972 1.966 0.009 0.008 0.010 0.009 0.009 0.218 0.238 0.242 19 11.157 0.349 0.236 1.952 1.973 1.964 1.973 1.961 0.010 0.009 0.012 0.009 0.011 0.234 0.232 0.232 20 11.169 0.354 0.232 1.972 1.975 1.973 1.975 1.956 0.009 0.007 0.009 0.008 0.008 0.229 0.237 0.225 21 11.162 0.356 0.231 1.947 1.974 1.966 1.974 1.967 0.010 0.009 0.011 0.009 0.010 0.235 0.234 0.228 22 11.229 0.437 0.261 1.983 1.976 1.935 1.977 1.985 0.004 0.011 0.008 0.010 0.004 0.223 0.205 0.209 23 11.140 0.333 0.242 1.951 1.973 1.961 1.972 1.960 0.011 0.010 0.012 0.010 0.011 0.233 0.233 0.230 24 11.214 0.418 0.208 1.972 1.980 1.973 1.979 1.959 0.008 0.007 0.010 0.007 0.008 0.233 0.234 0.218 37 11.215 0.415 0.196 1.976 1.980 1.974 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.229 0.224 0.238 38 11.187 0.375 0.215 1.975 1.979 1.974 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.224 0.229 39 11.174 0.307 0.262 1.978 1.978 1.968 1.978 1.975 0.004 0.004 0.006 0.006 0.005 0.225 0.238 0.240 40 11.197 0.387 0.210 1.975 1.979 1.973 1.978 1.975 0.006 0.006 0.007 0.005 0.006 0.235 0.226 0.230 41 11.203 0.390 0.209 1.975 1.979 1.973 1.979 1.975 0.006 0.005 0.007 0.006 0.006 0.230 0.226 0.237 42 11.194 0.375 0.217 1.975 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 11.184 0.369 0.218 1.975 1.979 1.972 1.978 1.975 0.006 0.005 0.007 0.006 0.006 0.232 0.223 0.232 44 11.206 0.390 0.210 1.977 1.978 1.975 1.977 1.974 0.005 0.006 0.008 0.006 0.006 0.233 0.226 0.236 45 11.195 0.383 0.211 1.974 1.979 1.974 1.978 1.976 0.006 0.005 0.008 0.006 0.006 0.230 0.224 0.234 46 11.192 0.353 0.234 1.976 1.979 1.973 1.978 1.977 0.006 0.005 0.007 0.005 0.005 0.233 0.232 0.229 47 11.198 0.386 0.211 1.974 1.979 1.974 1.978 1.976 0.006 0.005 0.008 0.006 0.006 0.231 0.224 0.235 48 11.179 0.319 0.254 1.976 1.978 1.972 1.978 1.976 0.005 0.005 0.006 0.005 0.005 0.234 0.236 0.230 61 11.167 0.327 0.238 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 11.177 0.328 0.240 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.005 0.232 0.234 0.232 63 11.168 0.326 0.239 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 11.175 0.327 0.240 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.005 0.231 0.233 0.232 65 11.170 0.329 0.237 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 11.147 0.308 0.247 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.227 0.222 0.231 67 11.173 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 0.231 0.228 68 11.178 0.344 0.231 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 11.178 0.341 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.232 0.228 70 11.175 0.342 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.230 0.231 71 11.172 0.344 0.229 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 72 11.172 0.343 0.229 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.228 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 0.244 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 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 0.233 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 0.227 0.229 0.228 92 11.183 0.372 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 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 1.977 1.978 1.974 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 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 0.201 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 2.043 0.708 0.025 0.228 0.202 0.225 0.096 0.059 0.089 0.095 0.068 0.082 0.068 0.099 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 5. Mean atomic displacement = 0.0424 * Maximum dynamic memory allocated = 1279 MB siesta: ============================== Begin CG move = 21 ============================== outcoor: Atomic coordinates (fractional): 0.48162623 0.42818754 0.38116373 1 1 O 0.48068963 0.91848260 0.37906753 1 2 O 0.98616115 0.17212531 0.37750730 1 3 O 1.03497026 0.65828073 0.39014142 1 4 O 0.65138870 0.17245505 0.37719842 1 5 O 0.65498409 0.67204183 0.38155026 1 6 O 0.82067681 0.42339470 0.37718294 1 7 O 0.82185906 0.91945168 0.37649735 1 8 O 0.16244027 0.45043558 0.39113720 1 9 O 0.15215066 0.91784769 0.38212324 1 10 O 0.31687521 0.17284192 0.37749621 1 11 O 0.30717529 0.66502466 0.38345961 1 12 O 0.64718492 0.34125519 0.36840086 2 13 Zn 0.64936668 0.83710541 0.36671039 2 14 Zn 0.99139733 0.34075876 0.37084975 2 15 Zn 0.99073023 0.82876379 0.36885259 2 16 Zn 0.31808350 0.34197205 0.36863889 2 17 Zn 0.31516272 0.83531891 0.36959229 2 18 Zn 0.48417490 0.08609624 0.36611286 2 19 Zn 0.48791451 0.59054451 0.36943364 2 20 Zn 0.15080989 0.08288802 0.36691043 2 21 Zn 0.14250712 0.57379832 0.35379486 2 22 Zn 0.81856217 0.08875552 0.36575218 2 23 Zn 0.82358996 0.59170826 0.37041076 2 24 Zn 0.65006704 0.33051418 0.32389051 1 25 O 0.65043947 0.82778626 0.32324224 1 26 O 0.98998259 0.33254204 0.32585446 1 27 O 0.98588897 0.82606731 0.32483901 1 28 O 0.31471991 0.33232529 0.32444718 1 29 O 0.31670144 0.82718520 0.32598043 1 30 O 0.48418338 0.07985369 0.32268811 1 31 O 0.48560170 0.58184878 0.32533633 1 32 O 0.15123240 0.07871459 0.32319116 1 33 O 0.14938261 0.58052223 0.31559508 1 34 O 0.81792913 0.08105740 0.32251895 1 35 O 0.82039043 0.58303429 0.32572129 1 36 O 0.81917869 0.41243122 0.31062493 2 37 Zn 0.81830444 0.91240292 0.30987473 2 38 Zn 0.15032585 0.40308147 0.30664294 2 39 Zn 0.15236613 0.91147329 0.30976138 2 40 Zn 0.48440560 0.41342897 0.30985947 2 41 Zn 0.48248494 0.91177232 0.30989572 2 42 Zn 0.65069093 0.16365343 0.30861667 2 43 Zn 0.65239547 0.66102406 0.30886617 2 44 Zn 0.31744239 0.16293980 0.30874473 2 45 Zn 0.33129435 0.66721642 0.30771656 2 46 Zn 0.98504574 0.16489182 0.30941307 2 47 Zn 0.97094581 0.66680954 0.30710950 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 0.17577379 0.59879115 0.40367559 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 -9.2528 D Electric field for dipole correction = 0.000000 -0.000000 0.002557 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117979.2829 -117978.3592 -117978.4403 0.2556 -4.9990 Dipole moment in unit cell = 0.0000 -0.0000 11.9954 D Electric field for dipole correction = -0.000000 0.000000 -0.003316 Ry/Bohr/e siesta: 2 -118015.9743 -117975.5644 -117975.6374 1.0825 -2.9211 Dipole moment in unit cell = -0.0000 0.0000 -8.4592 D Electric field for dipole correction = 0.000000 -0.000000 0.002338 Ry/Bohr/e siesta: 3 -117979.0641 -117978.3895 -117978.5011 0.2372 -5.0749 Dipole moment in unit cell = -0.0000 0.0000 -7.8960 D Electric field for dipole correction = 0.000000 -0.000000 0.002182 Ry/Bohr/e siesta: 4 -117979.0016 -117978.4061 -117978.4889 0.2227 -5.0999 Dipole moment in unit cell = -0.0000 0.0000 -7.8482 D Electric field for dipole correction = 0.000000 -0.000000 0.002169 Ry/Bohr/e siesta: 5 -117978.9920 -117978.4101 -117978.5047 0.2202 -5.1042 Dipole moment in unit cell = -0.0000 0.0000 -7.5783 D Electric field for dipole correction = 0.000000 -0.000000 0.002095 Ry/Bohr/e siesta: 6 -117978.9603 -117978.4295 -117978.5234 0.2062 -5.1153 Dipole moment in unit cell = -0.0000 0.0000 -7.4861 D Electric field for dipole correction = 0.000000 -0.000000 0.002069 Ry/Bohr/e siesta: 7 -117978.9342 -117978.4542 -117978.5473 0.1894 -5.1032 Dipole moment in unit cell = -0.0000 0.0000 -6.8966 D Electric field for dipole correction = 0.000000 -0.000000 0.001906 Ry/Bohr/e siesta: 8 -117978.8962 -117978.5144 -117978.6020 0.1338 -5.0671 Dipole moment in unit cell = -0.0000 0.0000 -6.8489 D Electric field for dipole correction = 0.000000 -0.000000 0.001893 Ry/Bohr/e siesta: 9 -117978.8775 -117978.5634 -117978.6533 0.0827 -4.9925 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: 10 -117978.8870 -117978.5937 -117978.6772 0.0772 -4.9413 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: 11 -117978.8898 -117978.6183 -117978.6991 0.0386 -4.9342 Dipole moment in unit cell = -0.0000 0.0000 -6.6633 D Electric field for dipole correction = 0.000000 -0.000000 0.001842 Ry/Bohr/e siesta: 12 -117978.8904 -117978.6270 -117978.7062 0.0355 -4.9319 Dipole moment in unit cell = -0.0000 0.0000 -6.4951 D Electric field for dipole correction = 0.000000 -0.000000 0.001795 Ry/Bohr/e siesta: 13 -117978.8800 -117978.6629 -117978.7432 0.0300 -4.9701 Dipole moment in unit cell = -0.0000 0.0000 -6.4213 D Electric field for dipole correction = 0.000000 -0.000000 0.001775 Ry/Bohr/e siesta: 14 -117978.8747 -117978.7065 -117978.7885 0.0320 -4.9956 Dipole moment in unit cell = -0.0000 0.0000 -6.4069 D Electric field for dipole correction = 0.000000 -0.000000 0.001771 Ry/Bohr/e siesta: 15 -117978.8726 -117978.7422 -117978.8272 0.0178 -5.0123 Dipole moment in unit cell = -0.0000 0.0000 -6.4260 D Electric field for dipole correction = 0.000000 -0.000000 0.001776 Ry/Bohr/e siesta: 16 -117978.8714 -117978.7458 -117978.8320 0.0169 -5.0148 Dipole moment in unit cell = -0.0000 0.0000 -6.5692 D Electric field for dipole correction = 0.000000 -0.000000 0.001816 Ry/Bohr/e siesta: 17 -117978.8684 -117978.7742 -117978.8604 0.0125 -5.0098 Dipole moment in unit cell = -0.0000 0.0000 -6.6660 D Electric field for dipole correction = 0.000000 -0.000000 0.001842 Ry/Bohr/e siesta: 18 -117978.8666 -117978.7825 -117978.8667 0.0116 -5.0067 Dipole moment in unit cell = -0.0000 0.0000 -6.7881 D Electric field for dipole correction = 0.000000 -0.000000 0.001876 Ry/Bohr/e siesta: 19 -117978.8653 -117978.8027 -117978.8867 0.0068 -5.0056 Dipole moment in unit cell = -0.0000 0.0000 -6.7807 D Electric field for dipole correction = 0.000000 -0.000000 0.001874 Ry/Bohr/e siesta: 20 -117978.8647 -117978.8067 -117978.8899 0.0076 -5.0066 Dipole moment in unit cell = -0.0000 0.0000 -6.7534 D Electric field for dipole correction = 0.000000 -0.000000 0.001867 Ry/Bohr/e siesta: 21 -117978.8648 -117978.8090 -117978.8927 0.0067 -5.0090 Dipole moment in unit cell = -0.0000 0.0000 -6.7481 D Electric field for dipole correction = 0.000000 -0.000000 0.001865 Ry/Bohr/e siesta: 22 -117978.8650 -117978.8120 -117978.8956 0.0054 -5.0101 Dipole moment in unit cell = -0.0000 0.0000 -6.7637 D Electric field for dipole correction = 0.000000 -0.000000 0.001869 Ry/Bohr/e siesta: 23 -117978.8646 -117978.8185 -117978.9020 0.0040 -5.0153 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: 24 -117978.8646 -117978.8193 -117978.9028 0.0039 -5.0165 Dipole moment in unit cell = -0.0000 0.0000 -6.7409 D Electric field for dipole correction = 0.000000 -0.000000 0.001863 Ry/Bohr/e siesta: 25 -117978.8643 -117978.8280 -117978.9115 0.0047 -5.0192 Dipole moment in unit cell = -0.0000 0.0000 -6.7483 D Electric field for dipole correction = 0.000000 -0.000000 0.001865 Ry/Bohr/e siesta: 26 -117978.8643 -117978.8372 -117978.9210 0.0029 -5.0157 Dipole moment in unit cell = -0.0000 0.0000 -6.7287 D Electric field for dipole correction = 0.000000 -0.000000 0.001860 Ry/Bohr/e siesta: 27 -117978.8643 -117978.8413 -117978.9251 0.0024 -5.0156 Dipole moment in unit cell = -0.0000 0.0000 -6.7199 D Electric field for dipole correction = 0.000000 -0.000000 0.001857 Ry/Bohr/e siesta: 28 -117978.8644 -117978.8436 -117978.9276 0.0023 -5.0139 Dipole moment in unit cell = -0.0000 0.0000 -6.7087 D Electric field for dipole correction = 0.000000 -0.000000 0.001854 Ry/Bohr/e siesta: 29 -117978.8645 -117978.8520 -117978.9359 0.0015 -5.0126 Dipole moment in unit cell = -0.0000 0.0000 -6.7207 D Electric field for dipole correction = 0.000000 -0.000000 0.001858 Ry/Bohr/e siesta: 30 -117978.8644 -117978.8535 -117978.9376 0.0014 -5.0118 Dipole moment in unit cell = -0.0000 0.0000 -6.7177 D Electric field for dipole correction = 0.000000 -0.000000 0.001857 Ry/Bohr/e siesta: 31 -117978.8644 -117978.8552 -117978.9392 0.0012 -5.0123 Dipole moment in unit cell = -0.0000 0.0000 -6.7195 D Electric field for dipole correction = 0.000000 -0.000000 0.001857 Ry/Bohr/e siesta: 32 -117978.8643 -117978.8588 -117978.9428 0.0011 -5.0128 Dipole moment in unit cell = -0.0000 0.0000 -6.7241 D Electric field for dipole correction = 0.000000 -0.000000 0.001859 Ry/Bohr/e siesta: 33 -117978.8643 -117978.8598 -117978.9438 0.0009 -5.0125 Dipole moment in unit cell = -0.0000 0.0000 -6.7246 D Electric field for dipole correction = 0.000000 -0.000000 0.001859 Ry/Bohr/e siesta: 34 -117978.8642 -117978.8607 -117978.9446 0.0008 -5.0125 Dipole moment in unit cell = -0.0000 0.0000 -6.7215 D Electric field for dipole correction = 0.000000 -0.000000 0.001858 Ry/Bohr/e siesta: 35 -117978.8644 -117978.8623 -117978.9462 0.0008 -5.0120 Dipole moment in unit cell = -0.0000 0.0000 -6.7166 D Electric field for dipole correction = 0.000000 -0.000000 0.001856 Ry/Bohr/e siesta: 36 -117978.8645 -117978.8636 -117978.9474 0.0005 -5.0118 Dipole moment in unit cell = -0.0000 0.0000 -6.7183 D Electric field for dipole correction = 0.000000 -0.000000 0.001857 Ry/Bohr/e siesta: E_KS(eV) = -117978.8640 siesta: Atomic forces (eV/Ang): 1 0.096288 -0.636671 -0.387091 2 0.550910 0.265856 -0.470351 3 0.185297 -0.026167 -0.136629 4 -3.213284 1.595093 -1.933975 5 -0.074020 -0.218211 -0.311670 6 0.228152 0.252234 -0.383138 7 0.154388 -0.004627 0.008367 8 0.027580 -0.328047 -0.401709 9 0.062309 -0.784471 -1.296750 10 -0.324730 0.186138 -0.580158 11 -0.131147 0.029917 -0.330973 12 0.351341 -0.303058 -0.046332 13 0.073529 -0.006241 0.007786 14 0.183689 0.106698 0.379284 15 -0.102754 -0.256783 0.181337 16 0.196840 0.550877 0.486379 17 0.309191 -0.187833 0.417266 18 0.030526 0.454737 0.040320 19 -0.022904 0.095096 0.304680 20 0.224586 0.005503 0.106903 21 0.123133 -0.350410 0.510384 22 -0.084989 -0.048625 1.395626 23 -0.049416 -0.238618 0.297235 24 -0.366753 -0.188885 0.069079 25 0.061914 0.002394 0.002180 26 0.009879 0.076341 0.097599 27 -0.026368 0.127814 0.005733 28 0.035802 -0.024506 0.272249 29 0.074518 0.064466 0.178792 30 -0.006120 -0.106168 -0.198173 31 -0.021424 0.041127 0.035673 32 -0.105880 -0.056575 -0.035304 33 0.005631 0.073953 0.039866 34 0.238305 0.099971 0.043698 35 0.008365 -0.001825 -0.018350 36 -0.030425 -0.110180 0.105226 37 -0.033542 0.069104 0.401063 38 0.001364 -0.022813 0.091634 39 0.065364 -0.250104 0.985490 40 -0.122678 -0.003959 0.048135 41 -0.070679 -0.050129 0.098563 42 0.088461 0.040726 -0.008674 43 0.014985 0.059410 0.196741 44 -0.082623 0.163492 0.355079 45 -0.003712 0.133367 0.373422 46 -0.313502 0.265739 -0.074967 47 0.009819 0.053928 0.108925 48 0.251826 0.241233 0.026940 49 0.083689 0.062177 0.736455 50 0.060160 -0.099708 0.438604 51 0.001579 -0.060568 -0.937495 52 0.019049 -0.096225 0.486937 53 -0.071330 0.062607 0.503649 54 -0.079113 -0.094838 0.452242 55 -0.017354 0.023891 0.402906 56 0.020017 -0.097071 0.664035 57 0.047465 0.110417 0.584745 58 -0.116680 0.045847 -0.097728 59 -0.038061 0.088361 0.524910 60 0.119706 0.050969 0.249309 61 -0.022795 0.026424 0.091874 62 -0.062818 -0.061575 -0.098991 63 0.041787 0.017088 0.061285 64 0.044487 -0.026556 -0.090691 65 -0.010010 0.020260 0.060466 66 0.026279 0.080954 0.117746 67 0.120358 -0.102917 -0.213672 68 0.016882 0.054896 -0.177033 69 -0.137832 -0.121737 -0.210561 70 -0.019495 0.079064 -0.158908 71 0.020770 -0.072363 -0.050900 72 0.005698 0.052067 -0.055632 73 0.006440 0.001392 -0.032826 74 0.007216 0.010882 -0.001318 75 -0.006090 0.002601 -0.023747 76 -0.003004 0.008932 0.005021 77 0.003945 0.000730 -0.018604 78 0.001139 0.000917 0.056393 79 -0.009890 0.018440 0.044451 80 -0.008234 -0.015353 0.027667 81 0.012923 0.020634 0.030758 82 0.009589 -0.016415 0.030115 83 -0.000068 0.014204 0.023915 84 -0.000209 -0.015443 0.036428 85 -0.004921 0.026646 0.087164 86 -0.015416 0.048300 0.060926 87 0.001219 0.029595 0.088034 88 0.012191 0.048818 0.068384 89 0.001548 0.028050 0.096562 90 0.000287 0.039290 0.079117 91 -0.002221 -0.033254 -0.129480 92 -0.000058 -0.012436 -0.118037 93 -0.005643 -0.021730 -0.115156 94 -0.000689 -0.010178 -0.112436 95 0.006955 -0.022279 -0.120442 96 0.000220 -0.006253 -0.110562 97 -0.000873 0.025329 0.158803 98 -0.002150 0.017991 0.165761 99 0.001336 0.025670 0.158282 100 0.003620 0.018917 0.165675 101 0.000035 0.023374 0.155615 102 0.000178 0.019643 0.161570 103 0.003687 -0.016363 0.019989 104 0.002874 -0.021274 0.017389 105 -0.003219 -0.016452 0.019110 106 -0.001577 -0.020440 0.015320 107 -0.000088 -0.013285 0.025038 108 -0.000141 -0.019052 0.019253 109 0.001327 -0.170044 -0.169000 110 0.002169 -0.168454 -0.172709 111 -0.000357 -0.169369 -0.169677 112 -0.000269 -0.166612 -0.175610 113 -0.002031 -0.168352 -0.169644 114 -0.002874 -0.168928 -0.172530 115 -0.002532 0.065890 -0.204491 116 -0.001927 0.072722 -0.204283 117 -0.000120 0.065998 -0.202124 118 -0.000676 0.069819 -0.204267 119 0.002310 0.063529 -0.205718 120 0.000720 0.072263 -0.203832 121 -0.000586 0.067607 -0.342488 122 -0.000783 0.065878 -0.339096 123 0.000379 0.068517 -0.337032 124 0.000833 0.066800 -0.335811 125 0.000080 0.067450 -0.349854 126 0.000200 0.064260 -0.350195 127 -0.000047 -0.029904 -0.205064 128 -0.000123 -0.030511 -0.207391 129 0.000055 -0.030758 -0.210011 130 0.000094 -0.030972 -0.209595 131 0.000016 -0.028641 -0.196720 132 -0.000035 -0.028852 -0.195833 133 1.657011 -1.201413 -0.524478 ---------------------------------------- Tot 0.193228 -0.620158 -0.682358 ---------------------------------------- Max 3.213284 Res 0.310875 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 3.213284 constrained Stress-tensor-Voigt (kbar): -15.50 -14.68 -4.57 0.66 0.41 0.22 (Free)E + p*V (eV/cell) -117940.6232 Target enthalpy (eV/cell) -117978.9478 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 6.743 1.862 -0.031 1.613 1.895 1.666 -0.072 -0.140 -0.079 0.006 0.006 0.004 0.006 0.006 2 6.719 1.858 -0.027 1.638 1.874 1.626 -0.076 -0.132 -0.071 0.006 0.006 0.004 0.006 0.006 3 6.726 1.852 -0.026 1.650 1.890 1.615 -0.072 -0.134 -0.076 0.006 0.006 0.004 0.005 0.006 4 6.746 1.819 -0.021 1.759 1.642 1.804 -0.084 -0.079 -0.117 0.005 0.004 0.003 0.007 0.005 5 6.709 1.857 -0.025 1.637 1.865 1.625 -0.073 -0.131 -0.073 0.006 0.006 0.004 0.006 0.006 6 6.726 1.862 -0.029 1.607 1.899 1.641 -0.076 -0.135 -0.071 0.006 0.006 0.004 0.006 0.005 7 6.750 1.844 -0.026 1.635 1.915 1.647 -0.074 -0.141 -0.076 0.006 0.005 0.003 0.006 0.006 8 6.709 1.854 -0.024 1.637 1.868 1.628 -0.075 -0.131 -0.073 0.006 0.005 0.003 0.005 0.006 9 6.679 1.813 -0.009 1.725 1.620 1.748 -0.095 -0.074 -0.072 0.004 0.007 0.003 0.003 0.006 10 6.728 1.868 -0.030 1.666 1.879 1.602 -0.078 -0.137 -0.070 0.006 0.006 0.005 0.006 0.006 11 6.710 1.855 -0.025 1.644 1.873 1.616 -0.072 -0.132 -0.075 0.006 0.006 0.004 0.005 0.006 12 6.747 1.817 -0.022 1.744 1.692 1.761 -0.089 -0.086 -0.096 0.007 0.005 0.003 0.006 0.005 25 6.786 1.861 -0.040 1.746 1.746 1.740 -0.098 -0.106 -0.095 0.006 0.007 0.005 0.007 0.006 26 6.792 1.860 -0.041 1.748 1.750 1.745 -0.100 -0.106 -0.098 0.006 0.007 0.005 0.008 0.006 27 6.766 1.861 -0.037 1.752 1.715 1.735 -0.099 -0.099 -0.093 0.006 0.007 0.006 0.007 0.006 28 6.779 1.860 -0.039 1.749 1.721 1.753 -0.097 -0.101 -0.099 0.006 0.007 0.006 0.007 0.006 29 6.776 1.860 -0.038 1.759 1.720 1.740 -0.101 -0.100 -0.094 0.006 0.007 0.006 0.007 0.006 30 6.782 1.860 -0.039 1.748 1.730 1.749 -0.098 -0.102 -0.099 0.006 0.007 0.006 0.007 0.006 31 6.799 1.861 -0.042 1.753 1.749 1.751 -0.099 -0.107 -0.100 0.006 0.008 0.005 0.007 0.006 32 6.783 1.861 -0.040 1.746 1.736 1.745 -0.098 -0.103 -0.096 0.006 0.007 0.006 0.007 0.006 33 6.792 1.860 -0.041 1.749 1.749 1.745 -0.098 -0.106 -0.099 0.006 0.008 0.005 0.007 0.006 34 6.800 1.877 -0.049 1.800 1.647 1.786 -0.112 -0.076 -0.111 0.007 0.008 0.007 0.008 0.007 35 6.801 1.861 -0.042 1.755 1.751 1.750 -0.100 -0.108 -0.100 0.006 0.008 0.005 0.007 0.006 36 6.771 1.862 -0.039 1.750 1.716 1.742 -0.098 -0.099 -0.095 0.006 0.007 0.006 0.006 0.006 49 6.810 1.855 -0.041 1.760 1.750 1.761 -0.102 -0.104 -0.102 0.007 0.007 0.006 0.007 0.006 50 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 51 6.845 1.857 -0.047 1.785 1.757 1.778 -0.111 -0.101 -0.111 0.007 0.008 0.006 0.009 0.007 52 6.817 1.855 -0.042 1.768 1.751 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.817 1.855 -0.042 1.764 1.752 1.765 -0.103 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 54 6.817 1.855 -0.042 1.767 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.818 1.856 -0.042 1.762 1.757 1.763 -0.103 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 56 6.814 1.856 -0.042 1.762 1.755 1.760 -0.103 -0.107 -0.102 0.007 0.008 0.006 0.008 0.007 57 6.812 1.856 -0.041 1.757 1.755 1.762 -0.101 -0.107 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.832 1.856 -0.044 1.771 1.761 1.773 -0.107 -0.106 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.817 1.856 -0.042 1.761 1.757 1.764 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 60 6.826 1.856 -0.043 1.767 1.759 1.770 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 73 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 74 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 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 1.765 1.768 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 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 78 6.831 1.854 -0.043 1.772 1.762 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 6.817 1.855 -0.041 1.765 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 1.765 1.748 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 1.768 -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 1.769 -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 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.788 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 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.788 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 1.786 -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 1.736 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 1.731 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 1.736 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 1.759 -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 1.730 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 1.731 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 0.358 0.227 1.963 1.977 1.966 1.977 1.953 0.010 0.008 0.010 0.008 0.010 0.228 0.229 0.229 14 11.176 0.364 0.231 1.964 1.971 1.966 1.973 1.955 0.010 0.009 0.011 0.009 0.010 0.229 0.237 0.237 15 11.201 0.410 0.210 1.967 1.978 1.972 1.982 1.963 0.009 0.008 0.009 0.006 0.008 0.239 0.231 0.211 16 11.216 0.417 0.208 1.960 1.979 1.972 1.974 1.974 0.008 0.007 0.010 0.009 0.008 0.211 0.235 0.244 17 11.216 0.413 0.211 1.970 1.973 1.972 1.979 1.964 0.008 0.009 0.010 0.007 0.008 0.241 0.236 0.214 18 11.162 0.345 0.237 1.956 1.977 1.970 1.972 1.967 0.009 0.008 0.010 0.009 0.009 0.219 0.237 0.240 19 11.159 0.352 0.234 1.953 1.973 1.964 1.974 1.962 0.010 0.009 0.011 0.009 0.011 0.234 0.232 0.231 20 11.169 0.358 0.228 1.972 1.975 1.973 1.975 1.955 0.009 0.007 0.010 0.008 0.008 0.227 0.236 0.226 21 11.164 0.359 0.229 1.946 1.974 1.966 1.974 1.969 0.010 0.009 0.011 0.009 0.010 0.236 0.233 0.228 22 11.234 0.440 0.263 1.983 1.976 1.938 1.977 1.985 0.005 0.011 0.008 0.011 0.004 0.217 0.208 0.208 23 11.144 0.340 0.237 1.951 1.974 1.962 1.973 1.962 0.011 0.009 0.012 0.009 0.011 0.232 0.232 0.229 24 11.213 0.419 0.210 1.972 1.981 1.974 1.979 1.960 0.008 0.007 0.009 0.007 0.008 0.233 0.233 0.214 37 11.219 0.424 0.191 1.976 1.980 1.975 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.229 0.223 0.237 38 11.192 0.382 0.211 1.975 1.979 1.974 1.979 1.974 0.006 0.005 0.008 0.005 0.006 0.233 0.224 0.229 39 11.178 0.310 0.262 1.978 1.978 1.969 1.977 1.975 0.004 0.004 0.006 0.006 0.006 0.226 0.238 0.240 40 11.202 0.396 0.205 1.975 1.979 1.973 1.978 1.975 0.006 0.006 0.008 0.005 0.006 0.235 0.226 0.230 41 11.208 0.398 0.205 1.976 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.006 0.006 0.230 0.226 0.237 42 11.199 0.382 0.213 1.975 1.979 1.973 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.235 0.226 0.232 43 11.187 0.375 0.215 1.975 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.006 0.006 0.231 0.223 0.232 44 11.212 0.399 0.206 1.977 1.978 1.975 1.977 1.974 0.005 0.006 0.008 0.006 0.006 0.233 0.226 0.237 45 11.199 0.391 0.207 1.974 1.979 1.974 1.978 1.976 0.006 0.005 0.008 0.006 0.006 0.230 0.224 0.235 46 11.194 0.358 0.232 1.976 1.978 1.973 1.978 1.977 0.006 0.005 0.007 0.005 0.005 0.233 0.231 0.229 47 11.203 0.393 0.207 1.974 1.979 1.974 1.978 1.976 0.006 0.005 0.008 0.006 0.006 0.231 0.224 0.235 48 11.185 0.327 0.251 1.976 1.978 1.972 1.977 1.977 0.005 0.005 0.006 0.005 0.005 0.234 0.236 0.231 61 11.168 0.329 0.237 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 11.178 0.329 0.240 1.976 1.980 1.973 1.980 1.975 0.005 0.004 0.006 0.004 0.005 0.232 0.234 0.233 63 11.168 0.327 0.238 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 11.175 0.328 0.240 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.233 0.233 65 11.170 0.331 0.237 1.975 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 11.145 0.308 0.246 1.976 1.979 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.227 0.221 0.231 67 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 0.232 0.231 0.228 68 11.178 0.345 0.230 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 11.179 0.343 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.232 0.229 70 11.176 0.343 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.230 0.231 71 11.172 0.345 0.228 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 72 11.173 0.344 0.229 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.228 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 0.233 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 0.321 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 91 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 0.227 0.229 0.228 92 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 93 11.183 0.372 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 94 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 95 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 96 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 0.228 109 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 1.945 0.524 0.036 0.223 0.202 0.228 0.097 0.076 0.082 0.113 0.088 0.087 0.081 0.110 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1283 MB siesta: ============================== Begin CG move = 22 ============================== outcoor: Atomic coordinates (fractional): 0.48173481 0.42825848 0.38080998 1 1 O 0.48070752 0.91860235 0.37882753 1 2 O 0.98587659 0.17207117 0.37730158 1 3 O 1.03263907 0.65882985 0.38951897 1 4 O 0.65150892 0.17244066 0.37703895 1 5 O 0.65480833 0.67185998 0.38122345 1 6 O 0.82050112 0.42316964 0.37696007 1 7 O 0.82165191 0.91989859 0.37635433 1 8 O 0.16165913 0.44830306 0.39043635 1 9 O 0.15224316 0.91788303 0.38176480 1 10 O 0.31698735 0.17262468 0.37733094 1 11 O 0.30733216 0.66549121 0.38312248 1 12 O 0.64737847 0.34114148 0.36815351 2 13 Zn 0.64932690 0.83706661 0.36651308 2 14 Zn 0.99102925 0.34068264 0.37048999 2 15 Zn 0.99031263 0.82895139 0.36850951 2 16 Zn 0.31786817 0.34177913 0.36830129 2 17 Zn 0.31512416 0.83515752 0.36927458 2 18 Zn 0.48420736 0.08609977 0.36593027 2 19 Zn 0.48769869 0.59043841 0.36911658 2 20 Zn 0.15069618 0.08329261 0.36669012 2 21 Zn 0.14268276 0.57419195 0.35367315 2 22 Zn 0.81858783 0.08881678 0.36559798 2 23 Zn 0.82346158 0.59169180 0.37001208 2 24 Zn 0.65005823 0.33045220 0.32375678 1 25 O 0.65047642 0.82781039 0.32313663 1 26 O 0.98967068 0.33230308 0.32563556 1 27 O 0.98575773 0.82625307 0.32462721 1 28 O 0.31492905 0.33207288 0.32426892 1 29 O 0.31677554 0.82736853 0.32577875 1 30 O 0.48419522 0.07988448 0.32258758 1 31 O 0.48565686 0.58183787 0.32511756 1 32 O 0.15125057 0.07879673 0.32307471 1 33 O 0.14917670 0.58042219 0.31578053 1 34 O 0.81790020 0.08102328 0.32244265 1 35 O 0.82029038 0.58300656 0.32546614 1 36 O 0.81912983 0.41243698 0.31049794 2 37 Zn 0.81832305 0.91243713 0.30982419 2 38 Zn 0.15032315 0.40388645 0.30654058 2 39 Zn 0.15245134 0.91145983 0.30970966 2 40 Zn 0.48445927 0.41349792 0.30979351 2 41 Zn 0.48240728 0.91177291 0.30985445 2 42 Zn 0.65068056 0.16355913 0.30853570 2 43 Zn 0.65239328 0.66090236 0.30875013 2 44 Zn 0.31745974 0.16285790 0.30863513 2 45 Zn 0.33089073 0.66693515 0.30764891 2 46 Zn 0.98501874 0.16478899 0.30929489 2 47 Zn 0.97149190 0.66651035 0.30708119 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 0.18021413 0.60129696 0.40444184 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 -4.7759 D Electric field for dipole correction = 0.000000 -0.000000 0.001320 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117979.2619 -117979.0123 -117979.0961 0.1482 -4.9533 Dipole moment in unit cell = -0.0000 0.0000 -77.9468 D Electric field for dipole correction = 0.000000 -0.000000 0.021545 Ry/Bohr/e siesta: 2 -119634.4489 -117956.5558 -117956.6425 7.8545 -1.1544 Dipole moment in unit cell = -0.0000 0.0000 -5.4838 D Electric field for dipole correction = 0.000000 -0.000000 0.001516 Ry/Bohr/e siesta: 3 -117979.0314 -117978.9771 -117979.0542 0.1403 -4.9275 Dipole moment in unit cell = -0.0000 0.0000 -5.7035 D Electric field for dipole correction = 0.000000 -0.000000 0.001576 Ry/Bohr/e siesta: 4 -117979.0041 -117978.9648 -117979.0587 0.1346 -4.9172 Dipole moment in unit cell = -0.0000 0.0000 -6.0254 D Electric field for dipole correction = 0.000000 -0.000000 0.001665 Ry/Bohr/e siesta: 5 -117978.9800 -117978.9458 -117979.0362 0.1214 -4.9069 Dipole moment in unit cell = -0.0000 0.0000 -6.1668 D Electric field for dipole correction = 0.000000 -0.000000 0.001705 Ry/Bohr/e siesta: 6 -117978.9712 -117978.9373 -117979.0218 0.1107 -4.9108 Dipole moment in unit cell = -0.0000 0.0000 -6.2601 D Electric field for dipole correction = 0.000000 -0.000000 0.001730 Ry/Bohr/e siesta: 7 -117978.9504 -117978.9300 -117979.0120 0.0767 -4.9632 Dipole moment in unit cell = -0.0000 0.0000 -6.2242 D Electric field for dipole correction = 0.000000 -0.000000 0.001720 Ry/Bohr/e siesta: 8 -117978.9437 -117978.9295 -117979.0094 0.0560 -4.9994 Dipole moment in unit cell = -0.0000 0.0000 -6.5593 D Electric field for dipole correction = 0.000000 -0.000000 0.001813 Ry/Bohr/e siesta: 9 -117978.9358 -117978.9032 -117978.9862 0.0351 -5.0053 Dipole moment in unit cell = -0.0000 0.0000 -6.6374 D Electric field for dipole correction = 0.000000 -0.000000 0.001835 Ry/Bohr/e siesta: 10 -117978.9339 -117978.8965 -117978.9777 0.0310 -5.0040 Dipole moment in unit cell = -0.0000 0.0000 -6.6050 D Electric field for dipole correction = 0.000000 -0.000000 0.001826 Ry/Bohr/e siesta: 11 -117978.9328 -117978.8942 -117978.9766 0.0248 -5.0202 Dipole moment in unit cell = -0.0000 0.0000 -6.6793 D Electric field for dipole correction = 0.000000 -0.000000 0.001846 Ry/Bohr/e siesta: 12 -117978.9320 -117978.8873 -117978.9709 0.0206 -5.0158 Dipole moment in unit cell = -0.0000 0.0000 -6.6748 D Electric field for dipole correction = 0.000000 -0.000000 0.001845 Ry/Bohr/e siesta: 13 -117978.9314 -117978.8861 -117978.9706 0.0158 -5.0036 Dipole moment in unit cell = -0.0000 0.0000 -6.6825 D Electric field for dipole correction = 0.000000 -0.000000 0.001847 Ry/Bohr/e siesta: 14 -117978.9314 -117978.8838 -117978.9671 0.0143 -4.9997 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: 15 -117978.9323 -117978.8865 -117978.9700 0.0095 -4.9853 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: 16 -117978.9321 -117978.8878 -117978.9699 0.0064 -4.9867 Dipole moment in unit cell = -0.0000 0.0000 -6.5657 D Electric field for dipole correction = 0.000000 -0.000000 0.001815 Ry/Bohr/e siesta: 17 -117978.9319 -117978.8938 -117978.9761 0.0047 -4.9900 Dipole moment in unit cell = -0.0000 0.0000 -6.5543 D Electric field for dipole correction = 0.000000 -0.000000 0.001812 Ry/Bohr/e siesta: 18 -117978.9316 -117978.8957 -117978.9782 0.0040 -4.9898 Dipole moment in unit cell = -0.0000 0.0000 -6.5279 D Electric field for dipole correction = 0.000000 -0.000000 0.001804 Ry/Bohr/e siesta: 19 -117978.9315 -117978.8993 -117978.9821 0.0028 -4.9912 Dipole moment in unit cell = -0.0000 0.0000 -6.5186 D Electric field for dipole correction = 0.000000 -0.000000 0.001802 Ry/Bohr/e siesta: 20 -117978.9315 -117978.9011 -117978.9841 0.0023 -4.9909 Dipole moment in unit cell = -0.0000 0.0000 -6.5139 D Electric field for dipole correction = 0.000000 -0.000000 0.001800 Ry/Bohr/e siesta: 21 -117978.9314 -117978.9027 -117978.9858 0.0018 -4.9904 Dipole moment in unit cell = -0.0000 0.0000 -6.5275 D Electric field for dipole correction = 0.000000 -0.000000 0.001804 Ry/Bohr/e siesta: 22 -117978.9317 -117978.9069 -117978.9900 0.0015 -4.9900 Dipole moment in unit cell = -0.0000 0.0000 -6.5235 D Electric field for dipole correction = 0.000000 -0.000000 0.001803 Ry/Bohr/e siesta: 23 -117978.9316 -117978.9072 -117978.9899 0.0011 -4.9906 Dipole moment in unit cell = -0.0000 0.0000 -6.5251 D Electric field for dipole correction = 0.000000 -0.000000 0.001804 Ry/Bohr/e siesta: 24 -117978.9317 -117978.9098 -117978.9925 0.0013 -4.9898 Dipole moment in unit cell = -0.0000 0.0000 -6.5235 D Electric field for dipole correction = 0.000000 -0.000000 0.001803 Ry/Bohr/e siesta: 25 -117978.9317 -117978.9108 -117978.9935 0.0009 -4.9899 Dipole moment in unit cell = -0.0000 0.0000 -6.5288 D Electric field for dipole correction = 0.000000 -0.000000 0.001805 Ry/Bohr/e siesta: 26 -117978.9317 -117978.9149 -117978.9977 0.0006 -4.9901 Dipole moment in unit cell = -0.0000 0.0000 -6.5307 D Electric field for dipole correction = 0.000000 -0.000000 0.001805 Ry/Bohr/e siesta: 27 -117978.9317 -117978.9167 -117978.9994 0.0005 -4.9902 Dipole moment in unit cell = -0.0000 0.0000 -6.5326 D Electric field for dipole correction = 0.000000 -0.000000 0.001806 Ry/Bohr/e siesta: 28 -117978.9317 -117978.9194 -117979.0022 0.0006 -4.9901 Dipole moment in unit cell = -0.0000 0.0000 -6.5315 D Electric field for dipole correction = 0.000000 -0.000000 0.001805 Ry/Bohr/e siesta: 29 -117978.9317 -117978.9209 -117979.0036 0.0005 -4.9903 Dipole moment in unit cell = -0.0000 0.0000 -6.5311 D Electric field for dipole correction = 0.000000 -0.000000 0.001805 Ry/Bohr/e siesta: E_KS(eV) = -117978.9218 siesta: Atomic forces (eV/Ang): 1 0.049627 -0.676777 -0.383730 2 0.513242 0.220120 -0.487084 3 0.202779 -0.014093 -0.142287 4 -1.578359 0.825245 -1.312971 5 -0.099574 -0.211822 -0.323029 6 0.214047 0.263150 -0.412560 7 0.134407 0.046923 -0.030828 8 0.023044 -0.382901 -0.387330 9 0.204291 0.157019 -0.959653 10 -0.344586 0.180940 -0.549265 11 -0.126038 0.045281 -0.338933 12 0.432195 -0.283737 0.018463 13 0.067149 -0.015908 0.004900 14 0.205280 0.119580 0.322326 15 -0.080483 -0.238869 0.088695 16 0.174474 0.520474 0.400785 17 0.310198 -0.198029 0.362159 18 0.063569 0.590498 0.067955 19 -0.014877 0.103046 0.338415 20 0.302452 -0.000161 0.117325 21 0.135169 -0.327973 0.469927 22 -0.176783 -0.051344 2.012537 23 -0.062874 -0.239896 0.346232 24 -0.336012 -0.220568 0.149872 25 0.066522 0.001574 0.007192 26 0.002825 0.058883 0.081237 27 0.012668 0.140533 0.014857 28 0.056267 -0.055681 0.266671 29 0.019999 0.096171 0.167557 30 -0.014871 -0.164033 -0.168420 31 -0.022320 0.036919 0.024974 32 -0.138701 -0.045479 -0.018180 33 0.003327 0.063939 0.030068 34 0.294698 0.142080 -0.291351 35 0.009497 0.006275 -0.032888 36 -0.042962 -0.119041 0.135847 37 -0.042656 0.046757 0.380632 38 -0.017204 -0.020252 0.075244 39 0.065725 -0.460445 1.068684 40 -0.141901 0.026268 0.042782 41 -0.069748 -0.082435 0.097206 42 0.119977 0.046640 -0.017662 43 0.017745 0.069707 0.212020 44 -0.084712 0.210025 0.358232 45 -0.000933 0.140566 0.375282 46 -0.312566 0.256999 -0.079227 47 -0.001198 0.044536 0.157724 48 0.221879 0.248227 0.023440 49 0.084381 0.063766 0.700026 50 0.058657 -0.096326 0.413511 51 0.001946 -0.041229 -1.012581 52 0.021020 -0.095484 0.463278 53 -0.072542 0.066089 0.474195 54 -0.079911 -0.093969 0.433241 55 -0.016589 0.025069 0.378300 56 0.017978 -0.097415 0.629836 57 0.046991 0.110439 0.551805 58 -0.103532 0.036740 -0.112636 59 -0.038432 0.088920 0.489445 60 0.106657 0.043122 0.234099 61 -0.023327 0.021904 0.084652 62 -0.063021 -0.059700 -0.104741 63 0.041962 0.013726 0.054545 64 0.048480 -0.029253 -0.098197 65 -0.009891 0.016772 0.053897 66 0.023043 0.087130 0.090451 67 0.127345 -0.107236 -0.218467 68 0.017277 0.061570 -0.181404 69 -0.142672 -0.126248 -0.217355 70 -0.020918 0.082284 -0.159387 71 0.018972 -0.072986 -0.056826 72 0.006569 0.055416 -0.058395 73 0.006565 0.002275 -0.030850 74 0.007551 0.010582 0.002003 75 -0.006209 0.003233 -0.021572 76 -0.003768 0.009243 0.008449 77 0.003907 0.001516 -0.016312 78 0.001629 -0.000026 0.059971 79 -0.011179 0.018936 0.049066 80 -0.008221 -0.016606 0.030469 81 0.014012 0.021155 0.036067 82 0.009713 -0.017203 0.032130 83 0.000142 0.014435 0.026662 84 -0.000380 -0.016090 0.037892 85 -0.005138 0.025227 0.084964 86 -0.015695 0.049090 0.058910 87 0.001382 0.028422 0.086043 88 0.012410 0.049394 0.065533 89 0.001601 0.027404 0.094713 90 0.000326 0.040131 0.077124 91 -0.002041 -0.032901 -0.132587 92 -0.000292 -0.012379 -0.119283 93 -0.006357 -0.021396 -0.117268 94 -0.000884 -0.010166 -0.113462 95 0.007488 -0.022047 -0.122267 96 0.000658 -0.006187 -0.111734 97 -0.000908 0.025603 0.159687 98 -0.002209 0.017789 0.166690 99 0.001380 0.025975 0.159178 100 0.003659 0.018707 0.166587 101 0.000010 0.023516 0.156276 102 0.000184 0.019395 0.162371 103 0.003802 -0.016499 0.020989 104 0.002911 -0.021315 0.017861 105 -0.003272 -0.016548 0.020109 106 -0.001693 -0.020514 0.015872 107 -0.000111 -0.013422 0.026152 108 -0.000094 -0.019084 0.019872 109 0.001414 -0.169975 -0.169210 110 0.002210 -0.168149 -0.173041 111 -0.000374 -0.169289 -0.169909 112 -0.000267 -0.166264 -0.175994 113 -0.002109 -0.168300 -0.169846 114 -0.002911 -0.168606 -0.172866 115 -0.002577 0.065629 -0.204884 116 -0.001978 0.072772 -0.204467 117 -0.000118 0.065702 -0.202367 118 -0.000653 0.069859 -0.204399 119 0.002358 0.063274 -0.206081 120 0.000753 0.072296 -0.204047 121 -0.000610 0.067663 -0.342121 122 -0.000795 0.065834 -0.338727 123 0.000408 0.068589 -0.336682 124 0.000830 0.066753 -0.335447 125 0.000095 0.067502 -0.349467 126 0.000186 0.064209 -0.349808 127 -0.000051 -0.029931 -0.205313 128 -0.000123 -0.030550 -0.207637 129 0.000057 -0.030784 -0.210260 130 0.000094 -0.031014 -0.209840 131 0.000017 -0.028668 -0.196966 132 -0.000036 -0.028890 -0.196080 133 -0.095091 -1.411201 -1.791326 ---------------------------------------- Tot 0.175746 -0.769856 -1.155344 ---------------------------------------- Max 2.012537 Res 0.268809 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 2.012537 constrained Stress-tensor-Voigt (kbar): -15.10 -14.32 -4.95 0.39 0.49 0.55 (Free)E + p*V (eV/cell) -117941.0913 Target enthalpy (eV/cell) -117979.0045 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 1.861 -0.031 1.615 1.898 1.664 -0.072 -0.141 -0.079 0.006 0.006 0.004 0.006 0.006 2 6.719 1.858 -0.027 1.638 1.875 1.627 -0.076 -0.132 -0.071 0.006 0.006 0.004 0.006 0.006 3 6.726 1.852 -0.026 1.649 1.891 1.615 -0.072 -0.135 -0.076 0.006 0.006 0.004 0.005 0.006 4 6.709 1.815 -0.015 1.749 1.630 1.768 -0.080 -0.076 -0.105 0.005 0.004 0.003 0.007 0.005 5 6.709 1.857 -0.025 1.637 1.866 1.624 -0.073 -0.131 -0.073 0.006 0.006 0.004 0.006 0.006 6 6.727 1.862 -0.029 1.607 1.900 1.642 -0.076 -0.136 -0.071 0.006 0.006 0.004 0.006 0.005 7 6.749 1.844 -0.026 1.634 1.915 1.647 -0.075 -0.141 -0.076 0.006 0.005 0.003 0.006 0.006 8 6.709 1.854 -0.024 1.635 1.868 1.630 -0.075 -0.131 -0.073 0.006 0.006 0.003 0.005 0.006 9 6.653 1.816 -0.006 1.687 1.616 1.745 -0.082 -0.073 -0.072 0.004 0.007 0.003 0.004 0.006 10 6.728 1.868 -0.030 1.663 1.882 1.604 -0.078 -0.138 -0.070 0.006 0.006 0.004 0.006 0.006 11 6.710 1.855 -0.025 1.645 1.873 1.614 -0.072 -0.132 -0.075 0.006 0.006 0.004 0.005 0.006 12 6.756 1.821 -0.025 1.751 1.684 1.773 -0.090 -0.087 -0.099 0.007 0.005 0.004 0.006 0.005 25 6.787 1.860 -0.040 1.746 1.747 1.740 -0.098 -0.106 -0.095 0.006 0.007 0.005 0.007 0.006 26 6.793 1.860 -0.041 1.749 1.751 1.746 -0.100 -0.106 -0.098 0.006 0.007 0.005 0.008 0.006 27 6.768 1.861 -0.037 1.752 1.717 1.736 -0.099 -0.100 -0.094 0.006 0.007 0.006 0.007 0.006 28 6.782 1.860 -0.039 1.750 1.724 1.754 -0.097 -0.101 -0.100 0.006 0.007 0.006 0.007 0.006 29 6.778 1.859 -0.038 1.759 1.722 1.741 -0.101 -0.101 -0.095 0.006 0.007 0.006 0.007 0.006 30 6.785 1.860 -0.040 1.749 1.732 1.751 -0.098 -0.103 -0.099 0.006 0.007 0.006 0.007 0.006 31 6.800 1.861 -0.042 1.754 1.749 1.752 -0.100 -0.107 -0.100 0.006 0.008 0.005 0.007 0.006 32 6.786 1.861 -0.040 1.748 1.738 1.745 -0.099 -0.103 -0.096 0.006 0.007 0.006 0.007 0.006 33 6.793 1.860 -0.041 1.749 1.750 1.746 -0.098 -0.107 -0.099 0.006 0.008 0.005 0.007 0.006 34 6.807 1.876 -0.050 1.802 1.652 1.789 -0.113 -0.076 -0.112 0.007 0.009 0.007 0.009 0.007 35 6.802 1.861 -0.042 1.756 1.751 1.751 -0.100 -0.108 -0.100 0.006 0.008 0.005 0.008 0.006 36 6.774 1.862 -0.039 1.751 1.719 1.743 -0.098 -0.100 -0.095 0.006 0.007 0.006 0.007 0.006 49 6.811 1.855 -0.041 1.761 1.750 1.761 -0.102 -0.104 -0.103 0.007 0.007 0.006 0.007 0.006 50 6.818 1.855 -0.041 1.768 1.753 1.763 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 51 6.847 1.857 -0.047 1.786 1.757 1.780 -0.111 -0.101 -0.111 0.007 0.008 0.006 0.009 0.007 52 6.818 1.855 -0.042 1.768 1.751 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.818 1.855 -0.042 1.764 1.753 1.765 -0.103 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 54 6.817 1.855 -0.042 1.767 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.818 1.856 -0.042 1.762 1.757 1.763 -0.103 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 56 6.815 1.856 -0.042 1.762 1.755 1.761 -0.103 -0.107 -0.102 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 6.833 1.856 -0.044 1.771 1.762 1.773 -0.107 -0.106 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.818 1.856 -0.042 1.761 1.757 1.764 -0.103 -0.107 -0.103 0.007 0.008 0.006 0.008 0.007 60 6.827 1.856 -0.043 1.767 1.759 1.770 -0.106 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 73 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 74 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 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 1.765 1.768 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 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 78 6.831 1.854 -0.043 1.772 1.762 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 6.817 1.855 -0.041 1.765 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 1.767 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 1.765 1.748 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 1.747 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 1.769 -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 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.788 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 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.788 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 1.786 -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 1.736 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 1.731 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 1.736 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 1.759 -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 1.730 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 1.731 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 0.356 0.228 1.962 1.977 1.965 1.977 1.953 0.010 0.008 0.010 0.008 0.010 0.228 0.229 0.230 14 11.176 0.363 0.231 1.964 1.971 1.966 1.973 1.955 0.010 0.009 0.011 0.009 0.010 0.229 0.237 0.237 15 11.200 0.407 0.210 1.966 1.978 1.971 1.982 1.962 0.009 0.008 0.009 0.007 0.008 0.239 0.232 0.212 16 11.218 0.418 0.207 1.960 1.978 1.972 1.974 1.974 0.008 0.008 0.010 0.009 0.008 0.213 0.235 0.244 17 11.217 0.414 0.211 1.969 1.973 1.972 1.979 1.964 0.008 0.009 0.010 0.007 0.008 0.242 0.237 0.215 18 11.162 0.343 0.238 1.956 1.977 1.969 1.972 1.966 0.009 0.008 0.010 0.009 0.009 0.218 0.237 0.241 19 11.158 0.350 0.234 1.953 1.973 1.964 1.973 1.961 0.010 0.009 0.012 0.009 0.011 0.234 0.232 0.231 20 11.169 0.356 0.230 1.972 1.975 1.973 1.975 1.955 0.009 0.007 0.009 0.008 0.008 0.228 0.237 0.226 21 11.164 0.358 0.230 1.947 1.974 1.966 1.974 1.969 0.010 0.009 0.011 0.009 0.010 0.235 0.233 0.228 22 11.230 0.438 0.262 1.983 1.976 1.937 1.977 1.985 0.004 0.011 0.008 0.011 0.004 0.220 0.206 0.208 23 11.142 0.337 0.239 1.951 1.974 1.962 1.972 1.961 0.011 0.010 0.012 0.009 0.011 0.232 0.232 0.230 24 11.214 0.419 0.209 1.972 1.980 1.973 1.979 1.960 0.008 0.007 0.009 0.007 0.008 0.233 0.234 0.215 37 11.217 0.420 0.193 1.976 1.980 1.975 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.229 0.224 0.237 38 11.190 0.379 0.213 1.975 1.979 1.974 1.979 1.974 0.006 0.005 0.008 0.005 0.006 0.233 0.224 0.229 39 11.176 0.309 0.262 1.978 1.978 1.968 1.977 1.975 0.004 0.004 0.006 0.006 0.005 0.225 0.238 0.240 40 11.200 0.392 0.207 1.975 1.979 1.973 1.978 1.975 0.006 0.006 0.008 0.005 0.006 0.235 0.226 0.230 41 11.206 0.395 0.207 1.976 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.006 0.006 0.230 0.226 0.237 42 11.197 0.379 0.214 1.975 1.979 1.973 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.235 0.226 0.232 43 11.185 0.372 0.216 1.975 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.006 0.006 0.231 0.223 0.232 44 11.209 0.395 0.208 1.977 1.978 1.975 1.977 1.974 0.005 0.006 0.008 0.006 0.006 0.233 0.226 0.237 45 11.197 0.387 0.209 1.974 1.979 1.974 1.978 1.976 0.006 0.005 0.008 0.006 0.006 0.230 0.224 0.235 46 11.193 0.356 0.233 1.976 1.979 1.973 1.978 1.977 0.006 0.005 0.007 0.005 0.005 0.233 0.232 0.229 47 11.201 0.390 0.209 1.974 1.979 1.974 1.978 1.976 0.006 0.005 0.008 0.006 0.006 0.231 0.224 0.235 48 11.183 0.323 0.252 1.976 1.978 1.972 1.977 1.976 0.005 0.005 0.006 0.005 0.005 0.234 0.236 0.231 61 11.168 0.328 0.238 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 11.177 0.329 0.240 1.976 1.980 1.973 1.980 1.975 0.005 0.004 0.006 0.004 0.005 0.232 0.234 0.233 63 11.168 0.327 0.239 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 11.175 0.328 0.240 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.005 0.231 0.233 0.233 65 11.170 0.330 0.237 1.975 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 11.146 0.308 0.247 1.976 1.979 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.227 0.221 0.231 67 11.174 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 0.231 0.228 68 11.178 0.344 0.230 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 11.178 0.342 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.232 0.228 70 11.176 0.342 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.230 0.231 71 11.172 0.344 0.228 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 72 11.173 0.344 0.229 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.228 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 0.244 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 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 0.233 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 0.227 0.229 0.228 92 11.183 0.372 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 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 1.977 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 95 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 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 0.201 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 1.991 0.604 0.030 0.226 0.201 0.227 0.100 0.067 0.087 0.105 0.079 0.085 0.075 0.105 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 6. Mean atomic displacement = 0.0241 * Maximum dynamic memory allocated = 1288 MB siesta: ============================== Begin CG move = 23 ============================== outcoor: Atomic coordinates (fractional): 0.48191199 0.42642837 0.38049763 1 1 O 0.48232563 0.91922529 0.37847160 1 2 O 0.98645934 0.17202228 0.37717130 1 3 O 1.02722153 0.66118471 0.38856427 1 4 O 0.65121899 0.17186076 0.37680284 1 5 O 0.65544763 0.67254167 0.38089801 1 6 O 0.82088988 0.42325383 0.37689727 1 7 O 0.82168423 0.91894205 0.37608057 1 8 O 0.16215032 0.44831728 0.38969087 1 9 O 0.15117705 0.91838286 0.38134640 1 10 O 0.31661258 0.17270592 0.37708360 1 11 O 0.30872224 0.66480866 0.38306882 1 12 O 0.64762725 0.34107609 0.36810865 2 13 Zn 0.64996498 0.83738488 0.36667956 2 14 Zn 0.99070467 0.34001707 0.37047656 2 15 Zn 0.99078053 0.83040580 0.36869755 2 16 Zn 0.31880228 0.34120219 0.36846586 2 17 Zn 0.31531667 0.83673502 0.36925613 2 18 Zn 0.48416686 0.08638120 0.36610981 2 19 Zn 0.48860834 0.59041740 0.36912961 2 20 Zn 0.15109936 0.08247751 0.36694589 2 21 Zn 0.14216067 0.57412840 0.35492788 2 22 Zn 0.81839501 0.08817506 0.36578799 2 23 Zn 0.82237960 0.59108768 0.37002996 2 24 Zn 0.65026580 0.33044446 0.32373542 1 25 O 0.65049247 0.82797550 0.32316775 1 26 O 0.98965004 0.33263962 0.32560254 1 27 O 0.98590929 0.82613740 0.32475552 1 28 O 0.31503252 0.33228595 0.32434078 1 29 O 0.31674313 0.82695717 0.32563266 1 30 O 0.48412730 0.07999104 0.32258395 1 31 O 0.48523120 0.58171184 0.32506359 1 32 O 0.15126455 0.07898686 0.32307123 1 33 O 0.15006387 0.58078989 0.31563143 1 34 O 0.81792447 0.08103376 0.32240696 1 35 O 0.82013582 0.58267686 0.32550294 1 36 O 0.81898616 0.41256548 0.31071508 2 37 Zn 0.81827254 0.91238859 0.30986218 2 38 Zn 0.15052939 0.40278809 0.30719955 2 39 Zn 0.15202145 0.91152878 0.30972680 2 40 Zn 0.48425025 0.41328670 0.30984246 2 41 Zn 0.48276966 0.91190010 0.30983522 2 42 Zn 0.65073437 0.16373076 0.30865467 2 43 Zn 0.65212635 0.66145098 0.30895517 2 44 Zn 0.31746017 0.16322499 0.30885225 2 45 Zn 0.32982914 0.66758079 0.30758547 2 46 Zn 0.98500973 0.16489039 0.30937215 2 47 Zn 0.97229583 0.66712862 0.30709059 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 0.18077612 0.59793812 0.40345261 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 -6.8604 D Electric field for dipole correction = 0.000000 -0.000000 0.001896 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117979.5148 -117979.6193 -117979.7021 0.2068 -4.8513 Dipole moment in unit cell = -0.0000 0.0000 -1.0609 D Electric field for dipole correction = 0.000000 -0.000000 0.000293 Ry/Bohr/e siesta: 2 -117986.8636 -117978.6341 -117978.7083 0.7635 -4.6159 Dipole moment in unit cell = -0.0000 0.0000 -6.6141 D Electric field for dipole correction = 0.000000 -0.000000 0.001828 Ry/Bohr/e siesta: 3 -117979.4864 -117979.6058 -117979.6641 0.1136 -4.8919 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: 4 -117979.4857 -117979.6026 -117979.6865 0.1073 -4.8990 Dipole moment in unit cell = -0.0000 0.0000 -6.3844 D Electric field for dipole correction = 0.000000 -0.000000 0.001765 Ry/Bohr/e siesta: 5 -117979.4788 -117979.5898 -117979.6747 0.1138 -4.9289 Dipole moment in unit cell = -0.0000 0.0000 -6.3207 D Electric field for dipole correction = 0.000000 -0.000000 0.001747 Ry/Bohr/e siesta: 6 -117979.4634 -117979.5814 -117979.6688 0.1096 -4.9476 Dipole moment in unit cell = -0.0000 0.0000 -6.0760 D Electric field for dipole correction = 0.000000 -0.000000 0.001679 Ry/Bohr/e siesta: 7 -117979.4606 -117979.5421 -117979.6278 0.1139 -4.9927 Dipole moment in unit cell = -0.0000 0.0000 -6.1447 D Electric field for dipole correction = 0.000000 -0.000000 0.001698 Ry/Bohr/e siesta: 8 -117979.4510 -117979.5364 -117979.6262 0.1033 -4.9907 Dipole moment in unit cell = -0.0000 0.0000 -6.2151 D Electric field for dipole correction = 0.000000 -0.000000 0.001718 Ry/Bohr/e siesta: 9 -117979.4476 -117979.5061 -117979.5929 0.0838 -4.9923 Dipole moment in unit cell = -0.0000 0.0000 -6.1736 D Electric field for dipole correction = 0.000000 -0.000000 0.001706 Ry/Bohr/e siesta: 10 -117979.4486 -117979.4845 -117979.5706 0.0841 -4.9993 Dipole moment in unit cell = -0.0000 0.0000 -6.1931 D Electric field for dipole correction = 0.000000 -0.000000 0.001712 Ry/Bohr/e siesta: 11 -117979.4426 -117979.4448 -117979.5337 0.0580 -4.9974 Dipole moment in unit cell = -0.0000 0.0000 -6.2051 D Electric field for dipole correction = 0.000000 -0.000000 0.001715 Ry/Bohr/e siesta: 12 -117979.4407 -117979.4436 -117979.5343 0.0335 -4.9963 Dipole moment in unit cell = -0.0000 0.0000 -6.4110 D Electric field for dipole correction = 0.000000 -0.000000 0.001772 Ry/Bohr/e siesta: 13 -117979.4355 -117979.4249 -117979.5148 0.0313 -4.9707 Dipole moment in unit cell = -0.0000 0.0000 -6.4834 D Electric field for dipole correction = 0.000000 -0.000000 0.001792 Ry/Bohr/e siesta: 14 -117979.4356 -117979.4154 -117979.5021 0.0254 -4.9625 Dipole moment in unit cell = -0.0000 0.0000 -6.4976 D Electric field for dipole correction = 0.000000 -0.000000 0.001796 Ry/Bohr/e siesta: 15 -117979.4351 -117979.4068 -117979.4922 0.0295 -4.9615 Dipole moment in unit cell = -0.0000 0.0000 -6.4578 D Electric field for dipole correction = 0.000000 -0.000000 0.001785 Ry/Bohr/e siesta: 16 -117979.4349 -117979.4061 -117979.4908 0.0402 -4.9672 Dipole moment in unit cell = -0.0000 0.0000 -6.4183 D Electric field for dipole correction = 0.000000 -0.000000 0.001774 Ry/Bohr/e siesta: 17 -117979.4344 -117979.4064 -117979.4912 0.0334 -4.9718 Dipole moment in unit cell = -0.0000 0.0000 -6.4176 D Electric field for dipole correction = 0.000000 -0.000000 0.001774 Ry/Bohr/e siesta: 18 -117979.4340 -117979.4074 -117979.4919 0.0255 -4.9686 Dipole moment in unit cell = -0.0000 0.0000 -6.4419 D Electric field for dipole correction = 0.000000 -0.000000 0.001781 Ry/Bohr/e siesta: 19 -117979.4335 -117979.4073 -117979.4908 0.0116 -4.9639 Dipole moment in unit cell = -0.0000 0.0000 -6.3809 D Electric field for dipole correction = 0.000000 -0.000000 0.001764 Ry/Bohr/e siesta: 20 -117979.4332 -117979.4090 -117979.4926 0.0135 -4.9713 Dipole moment in unit cell = -0.0000 0.0000 -6.3642 D Electric field for dipole correction = 0.000000 -0.000000 0.001759 Ry/Bohr/e siesta: 21 -117979.4329 -117979.4126 -117979.4966 0.0067 -4.9705 Dipole moment in unit cell = -0.0000 0.0000 -6.3338 D Electric field for dipole correction = 0.000000 -0.000000 0.001751 Ry/Bohr/e siesta: 22 -117979.4326 -117979.4173 -117979.5014 0.0155 -4.9706 Dipole moment in unit cell = -0.0000 0.0000 -6.3470 D Electric field for dipole correction = 0.000000 -0.000000 0.001754 Ry/Bohr/e siesta: 23 -117979.4325 -117979.4156 -117979.5002 0.0040 -4.9668 Dipole moment in unit cell = -0.0000 0.0000 -6.3401 D Electric field for dipole correction = 0.000000 -0.000000 0.001752 Ry/Bohr/e siesta: 24 -117979.4324 -117979.4168 -117979.5014 0.0039 -4.9672 Dipole moment in unit cell = -0.0000 0.0000 -6.3292 D Electric field for dipole correction = 0.000000 -0.000000 0.001749 Ry/Bohr/e siesta: 25 -117979.4324 -117979.4232 -117979.5079 0.0028 -4.9670 Dipole moment in unit cell = -0.0000 0.0000 -6.3222 D Electric field for dipole correction = 0.000000 -0.000000 0.001747 Ry/Bohr/e siesta: 26 -117979.4325 -117979.4238 -117979.5085 0.0064 -4.9680 Dipole moment in unit cell = -0.0000 0.0000 -6.3382 D Electric field for dipole correction = 0.000000 -0.000000 0.001752 Ry/Bohr/e siesta: 27 -117979.4325 -117979.4239 -117979.5085 0.0021 -4.9655 Dipole moment in unit cell = -0.0000 0.0000 -6.3342 D Electric field for dipole correction = 0.000000 -0.000000 0.001751 Ry/Bohr/e siesta: 28 -117979.4325 -117979.4243 -117979.5087 0.0021 -4.9662 Dipole moment in unit cell = -0.0000 0.0000 -6.3345 D Electric field for dipole correction = 0.000000 -0.000000 0.001751 Ry/Bohr/e siesta: 29 -117979.4324 -117979.4247 -117979.5092 0.0014 -4.9667 Dipole moment in unit cell = -0.0000 0.0000 -6.3359 D Electric field for dipole correction = 0.000000 -0.000000 0.001751 Ry/Bohr/e siesta: 30 -117979.4324 -117979.4255 -117979.5100 0.0016 -4.9670 Dipole moment in unit cell = -0.0000 0.0000 -6.3344 D Electric field for dipole correction = 0.000000 -0.000000 0.001751 Ry/Bohr/e siesta: 31 -117979.4321 -117979.4280 -117979.5126 0.0015 -4.9677 Dipole moment in unit cell = -0.0000 0.0000 -6.3399 D Electric field for dipole correction = 0.000000 -0.000000 0.001752 Ry/Bohr/e siesta: 32 -117979.4321 -117979.4286 -117979.5134 0.0014 -4.9670 Dipole moment in unit cell = -0.0000 0.0000 -6.3380 D Electric field for dipole correction = 0.000000 -0.000000 0.001752 Ry/Bohr/e siesta: 33 -117979.4320 -117979.4291 -117979.5139 0.0011 -4.9673 Dipole moment in unit cell = -0.0000 0.0000 -6.3379 D Electric field for dipole correction = 0.000000 -0.000000 0.001752 Ry/Bohr/e siesta: 34 -117979.4321 -117979.4299 -117979.5147 0.0008 -4.9677 Dipole moment in unit cell = -0.0000 0.0000 -6.3388 D Electric field for dipole correction = 0.000000 -0.000000 0.001752 Ry/Bohr/e siesta: 35 -117979.4321 -117979.4312 -117979.5160 0.0007 -4.9680 Dipole moment in unit cell = -0.0000 0.0000 -6.3396 D Electric field for dipole correction = 0.000000 -0.000000 0.001752 Ry/Bohr/e siesta: 36 -117979.4321 -117979.4313 -117979.5162 0.0007 -4.9679 Dipole moment in unit cell = -0.0000 0.0000 -6.3416 D Electric field for dipole correction = 0.000000 -0.000000 0.001753 Ry/Bohr/e siesta: 37 -117979.4321 -117979.4316 -117979.5164 0.0008 -4.9679 Dipole moment in unit cell = -0.0000 0.0000 -6.3417 D Electric field for dipole correction = 0.000000 -0.000000 0.001753 Ry/Bohr/e siesta: 38 -117979.4321 -117979.4316 -117979.5164 0.0008 -4.9679 Dipole moment in unit cell = -0.0000 0.0000 -6.3406 D Electric field for dipole correction = 0.000000 -0.000000 0.001753 Ry/Bohr/e siesta: 39 -117979.4320 -117979.4317 -117979.5165 0.0007 -4.9681 Dipole moment in unit cell = -0.0000 0.0000 -6.3421 D Electric field for dipole correction = 0.000000 -0.000000 0.001753 Ry/Bohr/e siesta: 40 -117979.4320 -117979.4320 -117979.5168 0.0005 -4.9680 Dipole moment in unit cell = -0.0000 0.0000 -6.3417 D Electric field for dipole correction = 0.000000 -0.000000 0.001753 Ry/Bohr/e siesta: 41 -117979.4320 -117979.4320 -117979.5168 0.0006 -4.9681 Dipole moment in unit cell = -0.0000 0.0000 -6.3422 D Electric field for dipole correction = 0.000000 -0.000000 0.001753 Ry/Bohr/e siesta: 42 -117979.4320 -117979.4321 -117979.5169 0.0004 -4.9681 Dipole moment in unit cell = -0.0000 0.0000 -6.3423 D Electric field for dipole correction = 0.000000 -0.000000 0.001753 Ry/Bohr/e siesta: E_KS(eV) = -117979.4321 siesta: Atomic forces (eV/Ang): 1 0.089862 -0.330122 -0.285815 2 0.314881 0.125949 -0.359153 3 0.129636 -0.102249 -0.118294 4 -0.444969 0.040043 -0.741438 5 -0.017610 -0.105896 -0.271024 6 0.091569 0.187239 -0.336254 7 0.112120 -0.089746 0.004221 8 0.027758 -0.194778 -0.261919 9 0.067440 -0.015861 -0.815369 10 -0.065343 0.127871 -0.389137 11 -0.101451 -0.018514 -0.273741 12 0.178763 -0.153453 0.048278 13 0.165201 -0.110741 -0.036713 14 0.142472 0.053549 0.259226 15 -0.168613 -0.259335 -0.016679 16 0.058350 0.187443 0.271609 17 0.182922 -0.310197 0.207102 18 0.105309 0.452680 0.017970 19 -0.048936 0.099568 0.191634 20 0.382560 -0.203977 0.045934 21 0.050573 -0.250093 0.378018 22 -0.299508 0.039220 -0.016476 23 0.014654 -0.120522 0.208093 24 -0.282524 -0.165969 0.047983 25 0.021819 0.001797 0.034187 26 0.004416 0.082398 0.097462 27 -0.100108 0.037873 0.132627 28 0.014370 0.032946 0.220108 29 0.130240 0.013271 0.238915 30 -0.000504 -0.005640 -0.069204 31 -0.012959 0.031463 0.044131 32 -0.126458 -0.014146 -0.007817 33 -0.002674 0.043155 0.056670 34 0.140083 -0.011336 0.808138 35 0.015077 0.003608 0.014204 36 0.008436 -0.031584 0.063634 37 -0.017615 0.073483 0.305565 38 0.024640 -0.021195 0.076495 39 0.048457 0.031691 0.432479 40 -0.093186 0.022389 0.047063 41 -0.029814 -0.010645 0.060947 42 0.068378 0.031370 -0.006877 43 0.010365 0.018316 0.166657 44 -0.045254 0.066824 0.277466 45 -0.003260 0.061704 0.270968 46 -0.233896 0.190044 -0.007006 47 0.000706 0.038677 0.105920 48 0.175943 0.180292 0.118224 49 0.072245 0.054918 0.724125 50 0.058064 -0.098089 0.420467 51 0.002148 -0.096144 -0.633693 52 0.016569 -0.097641 0.462242 53 -0.063020 0.056388 0.486041 54 -0.074718 -0.093658 0.423903 55 -0.017005 0.018696 0.397218 56 0.015824 -0.084793 0.655171 57 0.041161 0.095157 0.562926 58 -0.116737 0.061152 -0.135418 59 -0.032591 0.077563 0.527778 60 0.119114 0.067554 0.160738 61 -0.022703 0.031462 0.102338 62 -0.064905 -0.068242 -0.070108 63 0.034664 0.027693 0.075098 64 0.047642 -0.025756 -0.068656 65 -0.002896 0.031478 0.074361 66 0.024618 0.037672 0.148082 67 0.084465 -0.087599 -0.181433 68 0.017423 0.049013 -0.170004 69 -0.110438 -0.094062 -0.172592 70 -0.022303 0.072172 -0.153372 71 0.029008 -0.063470 -0.036460 72 0.007830 0.039236 -0.049696 73 0.006019 -0.000210 -0.038426 74 0.006658 0.013648 -0.011441 75 -0.004954 0.000333 -0.030592 76 -0.002728 0.010342 -0.003224 77 0.003174 -0.001966 -0.025497 78 0.001306 0.006844 0.039308 79 -0.005256 0.015900 0.027315 80 -0.007570 -0.013242 0.023161 81 0.009321 0.016474 0.013559 82 0.009086 -0.014330 0.024894 83 -0.001068 0.012233 0.014245 84 -0.000413 -0.013299 0.030037 85 -0.004175 0.031519 0.091649 86 -0.013194 0.044061 0.066428 87 0.000830 0.034292 0.094177 88 0.009477 0.044713 0.073668 89 0.001187 0.030311 0.100640 90 0.000793 0.036898 0.084875 91 -0.002260 -0.033221 -0.118206 92 -0.000184 -0.011756 -0.115197 93 -0.003197 -0.023004 -0.108342 94 -0.000804 -0.010245 -0.109674 95 0.004518 -0.024033 -0.114881 96 0.000501 -0.005795 -0.107946 97 -0.000792 0.024114 0.156663 98 -0.001606 0.019000 0.163669 99 0.001166 0.024394 0.156201 100 0.003182 0.019930 0.163346 101 0.000103 0.022621 0.154255 102 0.000092 0.020264 0.159999 103 0.003230 -0.015909 0.017436 104 0.002784 -0.021071 0.016614 105 -0.002745 -0.015883 0.016544 106 -0.001542 -0.020301 0.014451 107 -0.000075 -0.012909 0.021524 108 -0.000116 -0.018993 0.018488 109 0.001069 -0.169790 -0.168562 110 0.001964 -0.169292 -0.171994 111 -0.000350 -0.168997 -0.169206 112 -0.000329 -0.167781 -0.174283 113 -0.001808 -0.168073 -0.169300 114 -0.002615 -0.169725 -0.171704 115 -0.002205 0.066682 -0.203536 116 -0.001888 0.072224 -0.204082 117 -0.000114 0.066790 -0.201642 118 -0.000685 0.069526 -0.204169 119 0.001985 0.064297 -0.204760 120 0.000684 0.071835 -0.203672 121 -0.000521 0.067449 -0.342330 122 -0.000722 0.066185 -0.338988 123 0.000276 0.068358 -0.336897 124 0.000763 0.067098 -0.335698 125 0.000079 0.067208 -0.349798 126 0.000210 0.064587 -0.350087 127 -0.000047 -0.029943 -0.205233 128 -0.000111 -0.030539 -0.207566 129 0.000054 -0.030794 -0.210185 130 0.000073 -0.030997 -0.209766 131 0.000014 -0.028705 -0.196908 132 -0.000031 -0.028891 -0.195997 133 -0.849547 -0.494705 -1.141337 ---------------------------------------- Tot -0.117278 -1.044706 -0.919915 ---------------------------------------- Max 1.141337 Res 0.181140 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.141337 constrained Stress-tensor-Voigt (kbar): -15.34 -14.99 -4.92 0.12 0.17 0.57 (Free)E + p*V (eV/cell) -117940.6439 Target enthalpy (eV/cell) -117979.5169 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 1.859 -0.031 1.624 1.903 1.664 -0.074 -0.142 -0.079 0.006 0.006 0.004 0.006 0.006 2 6.728 1.856 -0.027 1.640 1.882 1.632 -0.076 -0.134 -0.072 0.006 0.006 0.004 0.006 0.006 3 6.730 1.851 -0.026 1.648 1.896 1.618 -0.072 -0.136 -0.077 0.006 0.006 0.004 0.005 0.006 4 6.688 1.815 -0.012 1.742 1.634 1.731 -0.079 -0.074 -0.093 0.006 0.004 0.003 0.007 0.005 5 6.713 1.855 -0.025 1.637 1.873 1.624 -0.074 -0.132 -0.073 0.006 0.006 0.004 0.006 0.006 6 6.736 1.859 -0.029 1.615 1.902 1.646 -0.076 -0.137 -0.072 0.006 0.006 0.004 0.006 0.005 7 6.754 1.844 -0.027 1.637 1.918 1.649 -0.075 -0.142 -0.077 0.006 0.006 0.003 0.006 0.006 8 6.719 1.852 -0.025 1.638 1.876 1.633 -0.076 -0.133 -0.074 0.006 0.006 0.003 0.006 0.006 9 6.680 1.818 -0.011 1.706 1.626 1.756 -0.091 -0.074 -0.076 0.004 0.007 0.003 0.004 0.007 10 6.743 1.864 -0.031 1.668 1.891 1.615 -0.079 -0.140 -0.072 0.006 0.006 0.005 0.006 0.006 11 6.719 1.853 -0.025 1.646 1.882 1.617 -0.072 -0.133 -0.076 0.006 0.006 0.003 0.005 0.006 12 6.756 1.821 -0.025 1.755 1.686 1.766 -0.091 -0.086 -0.099 0.008 0.005 0.003 0.006 0.005 25 6.789 1.860 -0.040 1.746 1.748 1.741 -0.098 -0.106 -0.096 0.006 0.007 0.005 0.007 0.006 26 6.793 1.860 -0.041 1.748 1.752 1.746 -0.099 -0.107 -0.098 0.006 0.007 0.005 0.008 0.006 27 6.773 1.861 -0.038 1.755 1.721 1.735 -0.100 -0.100 -0.093 0.006 0.007 0.006 0.007 0.006 28 6.782 1.860 -0.039 1.749 1.727 1.752 -0.097 -0.102 -0.099 0.006 0.007 0.006 0.007 0.006 29 6.782 1.860 -0.039 1.760 1.726 1.740 -0.101 -0.102 -0.095 0.006 0.007 0.006 0.007 0.006 30 6.785 1.860 -0.040 1.750 1.733 1.750 -0.098 -0.103 -0.100 0.006 0.007 0.006 0.007 0.006 31 6.799 1.861 -0.042 1.752 1.751 1.750 -0.099 -0.107 -0.099 0.006 0.008 0.005 0.007 0.006 32 6.784 1.861 -0.040 1.746 1.737 1.748 -0.098 -0.103 -0.097 0.006 0.007 0.006 0.007 0.006 33 6.792 1.860 -0.040 1.748 1.751 1.743 -0.098 -0.107 -0.098 0.006 0.008 0.005 0.007 0.006 34 6.793 1.874 -0.047 1.794 1.653 1.781 -0.110 -0.081 -0.108 0.007 0.008 0.006 0.008 0.007 35 6.801 1.861 -0.042 1.754 1.753 1.749 -0.100 -0.108 -0.099 0.006 0.008 0.005 0.007 0.006 36 6.774 1.862 -0.039 1.747 1.721 1.745 -0.098 -0.100 -0.096 0.006 0.007 0.006 0.007 0.006 49 6.810 1.855 -0.040 1.759 1.750 1.760 -0.101 -0.104 -0.102 0.007 0.007 0.006 0.007 0.006 50 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 51 6.840 1.856 -0.046 1.781 1.759 1.774 -0.110 -0.102 -0.109 0.007 0.008 0.006 0.008 0.007 52 6.817 1.855 -0.042 1.769 1.751 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.817 1.855 -0.042 1.764 1.752 1.765 -0.103 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 54 6.817 1.855 -0.042 1.767 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.817 1.856 -0.042 1.762 1.757 1.762 -0.103 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 56 6.813 1.856 -0.042 1.761 1.755 1.760 -0.102 -0.107 -0.102 0.007 0.008 0.006 0.008 0.007 57 6.812 1.856 -0.041 1.758 1.755 1.761 -0.102 -0.107 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.832 1.856 -0.044 1.770 1.761 1.773 -0.107 -0.106 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.816 1.856 -0.042 1.760 1.757 1.763 -0.102 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 60 6.827 1.856 -0.043 1.767 1.760 1.770 -0.105 -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 6.831 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 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 1.765 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 1.854 -0.043 1.772 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 1.768 -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 1.766 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 1.748 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 1.765 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 1.788 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 1.788 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 1.736 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 1.736 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 1.736 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 11.152 0.354 0.228 1.962 1.977 1.965 1.977 1.953 0.010 0.008 0.010 0.008 0.010 0.228 0.230 0.229 14 11.166 0.352 0.236 1.963 1.971 1.965 1.973 1.954 0.010 0.009 0.011 0.009 0.010 0.229 0.237 0.237 15 11.195 0.402 0.213 1.966 1.978 1.971 1.982 1.962 0.009 0.008 0.009 0.006 0.008 0.239 0.232 0.210 16 11.200 0.397 0.214 1.959 1.978 1.971 1.974 1.972 0.008 0.007 0.010 0.009 0.008 0.213 0.236 0.242 17 11.205 0.400 0.216 1.969 1.973 1.971 1.979 1.964 0.008 0.009 0.010 0.007 0.008 0.240 0.237 0.214 18 11.163 0.349 0.235 1.959 1.978 1.970 1.972 1.967 0.008 0.007 0.010 0.008 0.009 0.215 0.236 0.240 19 11.154 0.345 0.237 1.953 1.973 1.964 1.973 1.960 0.011 0.009 0.011 0.009 0.011 0.234 0.233 0.231 20 11.169 0.359 0.228 1.972 1.976 1.973 1.975 1.958 0.008 0.007 0.009 0.008 0.008 0.227 0.236 0.224 21 11.159 0.351 0.233 1.946 1.974 1.966 1.975 1.968 0.010 0.009 0.011 0.009 0.010 0.235 0.234 0.228 22 11.231 0.421 0.271 1.983 1.976 1.942 1.976 1.984 0.005 0.011 0.008 0.010 0.004 0.219 0.212 0.209 23 11.143 0.339 0.238 1.952 1.974 1.962 1.973 1.961 0.011 0.009 0.011 0.009 0.011 0.232 0.232 0.229 24 11.205 0.409 0.212 1.971 1.980 1.973 1.979 1.959 0.008 0.007 0.009 0.007 0.008 0.232 0.235 0.216 37 11.213 0.416 0.195 1.976 1.980 1.975 1.979 1.974 0.006 0.005 0.008 0.006 0.006 0.229 0.223 0.236 38 11.190 0.379 0.213 1.975 1.979 1.974 1.979 1.974 0.006 0.005 0.008 0.005 0.006 0.233 0.224 0.229 39 11.177 0.311 0.260 1.977 1.978 1.970 1.977 1.974 0.004 0.004 0.006 0.006 0.006 0.227 0.238 0.240 40 11.200 0.392 0.208 1.974 1.978 1.973 1.978 1.975 0.006 0.006 0.008 0.005 0.006 0.235 0.226 0.230 41 11.202 0.392 0.208 1.976 1.979 1.973 1.978 1.974 0.006 0.005 0.007 0.006 0.006 0.230 0.226 0.236 42 11.195 0.379 0.215 1.975 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 11.185 0.371 0.217 1.975 1.978 1.973 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.231 0.223 0.232 44 11.210 0.396 0.207 1.977 1.978 1.975 1.977 1.973 0.006 0.006 0.008 0.006 0.006 0.233 0.226 0.237 45 11.197 0.386 0.210 1.974 1.979 1.974 1.978 1.976 0.006 0.005 0.008 0.006 0.006 0.230 0.224 0.235 46 11.189 0.353 0.233 1.976 1.978 1.973 1.978 1.976 0.006 0.005 0.007 0.005 0.005 0.233 0.231 0.230 47 11.200 0.390 0.209 1.973 1.979 1.974 1.978 1.976 0.006 0.005 0.008 0.006 0.006 0.230 0.224 0.235 48 11.184 0.329 0.248 1.976 1.978 1.972 1.978 1.976 0.005 0.005 0.006 0.005 0.005 0.234 0.235 0.231 61 11.168 0.328 0.238 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 62 11.177 0.329 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 0.232 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 11.174 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 0.232 0.233 65 11.170 0.331 0.237 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 66 11.146 0.309 0.246 1.976 1.979 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.228 0.221 0.230 67 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 0.232 0.231 0.229 68 11.178 0.344 0.231 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 11.179 0.344 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.231 0.229 70 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 0.230 0.230 0.231 71 11.173 0.345 0.228 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 72 11.173 0.344 0.229 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 11.171 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 0.232 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 0.321 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 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 0.227 0.229 0.228 92 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 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 0.229 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 1.975 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 2.017 0.617 0.030 0.224 0.196 0.230 0.099 0.079 0.093 0.107 0.079 0.083 0.075 0.104 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1293 MB siesta: ============================== Begin CG move = 24 ============================== outcoor: Atomic coordinates (fractional): 0.48219548 0.42350018 0.37999787 1 1 O 0.48491459 0.92022199 0.37790211 1 2 O 0.98739173 0.17194404 0.37696286 1 3 O 1.01855346 0.66495250 0.38703675 1 4 O 0.65075509 0.17093292 0.37642506 1 5 O 0.65647050 0.67363236 0.38037732 1 6 O 0.82151191 0.42338855 0.37679679 1 7 O 0.82173595 0.91741158 0.37564255 1 8 O 0.16293623 0.44834004 0.38849810 1 9 O 0.14947127 0.91918257 0.38067696 1 10 O 0.31601297 0.17283590 0.37668786 1 11 O 0.31094638 0.66371657 0.38298297 1 12 O 0.64802530 0.34097147 0.36803688 2 13 Zn 0.65098592 0.83789412 0.36694591 2 14 Zn 0.99018535 0.33895218 0.37045507 2 15 Zn 0.99152917 0.83273286 0.36899842 2 16 Zn 0.32029685 0.34027908 0.36872917 2 17 Zn 0.31562468 0.83925904 0.36922661 2 18 Zn 0.48410205 0.08683149 0.36639709 2 19 Zn 0.49006377 0.59038377 0.36915046 2 20 Zn 0.15174445 0.08117336 0.36735511 2 21 Zn 0.14132533 0.57402672 0.35693546 2 22 Zn 0.81808650 0.08714832 0.36609202 2 23 Zn 0.82064844 0.59012107 0.37005856 2 24 Zn 0.65059790 0.33043209 0.32370123 1 25 O 0.65051816 0.82823966 0.32321754 1 26 O 0.98961702 0.33317809 0.32554972 1 27 O 0.98615179 0.82595232 0.32496082 1 28 O 0.31519808 0.33262685 0.32445576 1 29 O 0.31669127 0.82629901 0.32539891 1 30 O 0.48401863 0.08016153 0.32257813 1 31 O 0.48455016 0.58151021 0.32497723 1 32 O 0.15128694 0.07929107 0.32306566 1 33 O 0.15148335 0.58137820 0.31539288 1 34 O 0.81796330 0.08105052 0.32234986 1 35 O 0.81988852 0.58214934 0.32556183 1 36 O 0.81875629 0.41277109 0.31106251 2 37 Zn 0.81819172 0.91231093 0.30992297 2 38 Zn 0.15085938 0.40103071 0.30825389 2 39 Zn 0.15133363 0.91163911 0.30975423 2 40 Zn 0.48391583 0.41294875 0.30992078 2 41 Zn 0.48334946 0.91210360 0.30980447 2 42 Zn 0.65082048 0.16400537 0.30884503 2 43 Zn 0.65169927 0.66232875 0.30928323 2 44 Zn 0.31746086 0.16381233 0.30919965 2 45 Zn 0.32813059 0.66861381 0.30748396 2 46 Zn 0.98499532 0.16505262 0.30949577 2 47 Zn 0.97358211 0.66811785 0.30710563 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 0.18167531 0.59256398 0.40186985 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 -5.8148 D Electric field for dipole correction = 0.000000 -0.000000 0.001607 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117979.5420 -117979.9040 -117979.9888 0.2202 -4.8176 Dipole moment in unit cell = -0.0000 0.0000 -12.0646 D Electric field for dipole correction = 0.000000 -0.000000 0.003335 Ry/Bohr/e siesta: 2 -117994.2226 -117977.5193 -117977.5974 1.7912 -3.2046 Dipole moment in unit cell = -0.0000 0.0000 -6.2964 D Electric field for dipole correction = 0.000000 -0.000000 0.001740 Ry/Bohr/e siesta: 3 -117979.4729 -117979.8311 -117979.8643 0.1906 -4.8203 Dipole moment in unit cell = -0.0000 0.0000 -6.1339 D Electric field for dipole correction = 0.000000 -0.000000 0.001695 Ry/Bohr/e siesta: 4 -117979.4359 -117979.8478 -117979.9348 0.1012 -4.8464 Dipole moment in unit cell = -0.0000 0.0000 -6.1401 D Electric field for dipole correction = 0.000000 -0.000000 0.001697 Ry/Bohr/e siesta: 5 -117979.4343 -117979.8376 -117979.9195 0.1044 -4.8508 Dipole moment in unit cell = -0.0000 0.0000 -5.8491 D Electric field for dipole correction = 0.000000 -0.000000 0.001617 Ry/Bohr/e siesta: 6 -117979.3943 -117979.7589 -117979.8417 0.0979 -4.9324 Dipole moment in unit cell = -0.0000 0.0000 -5.7650 D Electric field for dipole correction = 0.000000 -0.000000 0.001593 Ry/Bohr/e siesta: 7 -117979.3928 -117979.7194 -117979.8044 0.0950 -4.9573 Dipole moment in unit cell = -0.0000 0.0000 -5.8049 D Electric field for dipole correction = 0.000000 -0.000000 0.001604 Ry/Bohr/e siesta: 8 -117979.3909 -117979.7150 -117979.8014 0.0942 -4.9543 Dipole moment in unit cell = -0.0000 0.0000 -6.1885 D Electric field for dipole correction = 0.000000 -0.000000 0.001711 Ry/Bohr/e siesta: 9 -117979.3816 -117979.5600 -117979.6460 0.1327 -4.9391 Dipole moment in unit cell = -0.0000 0.0000 -6.1823 D Electric field for dipole correction = 0.000000 -0.000000 0.001709 Ry/Bohr/e siesta: 10 -117979.3793 -117979.5598 -117979.6433 0.1039 -4.9409 Dipole moment in unit cell = -0.0000 0.0000 -6.0692 D Electric field for dipole correction = 0.000000 -0.000000 0.001678 Ry/Bohr/e siesta: 11 -117979.3679 -117979.5108 -117979.5946 0.0753 -4.9594 Dipole moment in unit cell = -0.0000 0.0000 -6.1130 D Electric field for dipole correction = 0.000000 -0.000000 0.001690 Ry/Bohr/e siesta: 12 -117979.3676 -117979.4126 -117979.5001 0.0269 -4.9679 Dipole moment in unit cell = -0.0000 0.0000 -6.2017 D Electric field for dipole correction = 0.000000 -0.000000 0.001714 Ry/Bohr/e siesta: 13 -117979.3642 -117979.3829 -117979.4734 0.0260 -4.9572 Dipole moment in unit cell = -0.0000 0.0000 -6.3516 D Electric field for dipole correction = 0.000000 -0.000000 0.001756 Ry/Bohr/e siesta: 14 -117979.3632 -117979.3490 -117979.4380 0.0412 -4.9274 Dipole moment in unit cell = -0.0000 0.0000 -6.3667 D Electric field for dipole correction = 0.000000 -0.000000 0.001760 Ry/Bohr/e siesta: 15 -117979.3628 -117979.3495 -117979.4349 0.0321 -4.9257 Dipole moment in unit cell = -0.0000 0.0000 -6.3577 D Electric field for dipole correction = 0.000000 -0.000000 0.001757 Ry/Bohr/e siesta: 16 -117979.3601 -117979.3286 -117979.4141 0.0266 -4.9160 Dipole moment in unit cell = -0.0000 0.0000 -6.1791 D Electric field for dipole correction = 0.000000 -0.000000 0.001708 Ry/Bohr/e siesta: 17 -117979.3564 -117979.3214 -117979.4060 0.0187 -4.9292 Dipole moment in unit cell = -0.0000 0.0000 -6.1578 D Electric field for dipole correction = 0.000000 -0.000000 0.001702 Ry/Bohr/e siesta: 18 -117979.3561 -117979.3144 -117979.3994 0.0148 -4.9314 Dipole moment in unit cell = -0.0000 0.0000 -6.1063 D Electric field for dipole correction = 0.000000 -0.000000 0.001688 Ry/Bohr/e siesta: 19 -117979.3553 -117979.3064 -117979.3914 0.0064 -4.9358 Dipole moment in unit cell = -0.0000 0.0000 -6.0596 D Electric field for dipole correction = 0.000000 -0.000000 0.001675 Ry/Bohr/e siesta: 20 -117979.3541 -117979.3183 -117979.4039 0.0143 -4.9346 Dipole moment in unit cell = -0.0000 0.0000 -6.0735 D Electric field for dipole correction = 0.000000 -0.000000 0.001679 Ry/Bohr/e siesta: 21 -117979.3542 -117979.3213 -117979.4076 0.0103 -4.9316 Dipole moment in unit cell = -0.0000 0.0000 -6.0485 D Electric field for dipole correction = 0.000000 -0.000000 0.001672 Ry/Bohr/e siesta: 22 -117979.3541 -117979.3225 -117979.4086 0.0084 -4.9332 Dipole moment in unit cell = -0.0000 0.0000 -6.0407 D Electric field for dipole correction = 0.000000 -0.000000 0.001670 Ry/Bohr/e siesta: 23 -117979.3539 -117979.3229 -117979.4093 0.0051 -4.9324 Dipole moment in unit cell = -0.0000 0.0000 -6.0326 D Electric field for dipole correction = 0.000000 -0.000000 0.001667 Ry/Bohr/e siesta: 24 -117979.3538 -117979.3227 -117979.4091 0.0046 -4.9335 Dipole moment in unit cell = -0.0000 0.0000 -6.0279 D Electric field for dipole correction = 0.000000 -0.000000 0.001666 Ry/Bohr/e siesta: 25 -117979.3539 -117979.3310 -117979.4175 0.0027 -4.9336 Dipole moment in unit cell = -0.0000 0.0000 -6.0429 D Electric field for dipole correction = 0.000000 -0.000000 0.001670 Ry/Bohr/e siesta: 26 -117979.3540 -117979.3353 -117979.4216 0.0046 -4.9324 Dipole moment in unit cell = -0.0000 0.0000 -6.0305 D Electric field for dipole correction = 0.000000 -0.000000 0.001667 Ry/Bohr/e siesta: 27 -117979.3540 -117979.3339 -117979.4200 0.0027 -4.9333 Dipole moment in unit cell = -0.0000 0.0000 -6.0326 D Electric field for dipole correction = 0.000000 -0.000000 0.001667 Ry/Bohr/e siesta: 28 -117979.3542 -117979.3358 -117979.4220 0.0022 -4.9325 Dipole moment in unit cell = -0.0000 0.0000 -6.0298 D Electric field for dipole correction = 0.000000 -0.000000 0.001667 Ry/Bohr/e siesta: 29 -117979.3542 -117979.3367 -117979.4227 0.0024 -4.9328 Dipole moment in unit cell = -0.0000 0.0000 -6.0379 D Electric field for dipole correction = 0.000000 -0.000000 0.001669 Ry/Bohr/e siesta: 30 -117979.3538 -117979.3456 -117979.4317 0.0013 -4.9336 Dipole moment in unit cell = -0.0000 0.0000 -6.0375 D Electric field for dipole correction = 0.000000 -0.000000 0.001669 Ry/Bohr/e siesta: 31 -117979.3537 -117979.3458 -117979.4322 0.0013 -4.9342 Dipole moment in unit cell = -0.0000 0.0000 -6.0413 D Electric field for dipole correction = 0.000000 -0.000000 0.001670 Ry/Bohr/e siesta: 32 -117979.3537 -117979.3480 -117979.4344 0.0007 -4.9346 Dipole moment in unit cell = -0.0000 0.0000 -6.0435 D Electric field for dipole correction = 0.000000 -0.000000 0.001670 Ry/Bohr/e siesta: 33 -117979.3537 -117979.3488 -117979.4352 0.0009 -4.9346 Dipole moment in unit cell = -0.0000 0.0000 -6.0467 D Electric field for dipole correction = 0.000000 -0.000000 0.001671 Ry/Bohr/e siesta: 34 -117979.3537 -117979.3490 -117979.4354 0.0009 -4.9346 Dipole moment in unit cell = -0.0000 0.0000 -6.0477 D Electric field for dipole correction = 0.000000 -0.000000 0.001672 Ry/Bohr/e siesta: 35 -117979.3536 -117979.3503 -117979.4366 0.0007 -4.9348 Dipole moment in unit cell = -0.0000 0.0000 -6.0494 D Electric field for dipole correction = 0.000000 -0.000000 0.001672 Ry/Bohr/e siesta: 36 -117979.3536 -117979.3506 -117979.4369 0.0005 -4.9345 Dipole moment in unit cell = -0.0000 0.0000 -6.0485 D Electric field for dipole correction = 0.000000 -0.000000 0.001672 Ry/Bohr/e siesta: 37 -117979.3536 -117979.3507 -117979.4371 0.0004 -4.9346 Dipole moment in unit cell = -0.0000 0.0000 -6.0483 D Electric field for dipole correction = 0.000000 -0.000000 0.001672 Ry/Bohr/e siesta: E_KS(eV) = -117979.3509 siesta: Atomic forces (eV/Ang): 1 0.182997 0.236078 -0.064127 2 -0.041014 -0.001097 -0.150024 3 0.020324 -0.250111 -0.080848 4 0.859800 -0.946378 -0.128537 5 0.127035 0.068688 -0.165110 6 -0.126953 0.082401 -0.135602 7 0.094333 -0.305992 0.064386 8 0.038502 0.118541 -0.040437 9 -0.161425 -0.711846 -0.535000 10 0.450054 -0.004952 -0.066674 11 -0.072024 -0.133826 -0.165297 12 -0.190782 0.014294 0.128231 13 0.345579 -0.268084 -0.096731 14 -0.000751 -0.073187 0.121377 15 -0.328886 -0.220860 -0.183407 16 -0.195948 -0.000423 0.024843 17 0.028854 -0.496517 -0.017351 18 0.192354 0.016599 -0.069599 19 -0.114277 0.107875 0.043512 20 0.571822 -0.490886 -0.079462 21 -0.082694 0.021294 0.099882 22 -0.586865 0.250879 -3.583800 23 0.134800 0.063210 0.037096 24 -0.162799 -0.040969 -0.125871 25 -0.052447 0.003341 0.073180 26 0.007862 0.120682 0.112245 27 -0.311225 -0.124540 0.314755 28 -0.046908 0.171456 0.142244 29 0.334431 -0.119668 0.353709 30 0.025316 0.260190 0.089406 31 0.000287 0.023496 0.063294 32 -0.096823 0.030340 0.012367 33 -0.013174 0.007433 0.082270 34 -0.124909 -0.247404 1.881812 35 0.025179 -0.001615 0.082138 36 0.075124 0.107138 -0.049707 37 0.034561 0.109860 0.100098 38 0.094316 -0.012220 0.077407 39 0.044799 0.757539 -0.393482 40 -0.007207 0.028317 0.053719 41 0.032899 0.108431 0.000962 42 -0.025819 0.015093 0.022782 43 -0.007418 -0.031996 0.088651 44 0.015221 -0.184457 0.126329 45 -0.001850 -0.031492 0.098971 46 0.028232 0.026609 0.083882 47 0.002512 0.020389 0.016875 48 0.048422 0.032422 0.268365 49 0.054409 0.043438 0.754185 50 0.057875 -0.102241 0.429028 51 0.003974 -0.177216 -0.186041 52 0.008982 -0.102916 0.457750 53 -0.049600 0.041984 0.501322 54 -0.066888 -0.094280 0.405604 55 -0.017722 0.010671 0.420353 56 0.012884 -0.066004 0.689711 57 0.032414 0.073867 0.576183 58 -0.136726 0.096412 -0.167589 59 -0.023920 0.063884 0.578249 60 0.138732 0.102910 0.044150 61 -0.022032 0.046355 0.131610 62 -0.068728 -0.081665 -0.018374 63 0.024059 0.048698 0.108023 64 0.047108 -0.021170 -0.022751 65 0.007450 0.053868 0.107212 66 0.027794 -0.035974 0.232782 67 0.019793 -0.060126 -0.123440 68 0.018089 0.033014 -0.151736 69 -0.060245 -0.047101 -0.102395 70 -0.024529 0.060265 -0.144352 71 0.044289 -0.051042 -0.003351 72 0.009399 0.015684 -0.034789 73 0.005316 -0.003648 -0.050857 74 0.005675 0.017928 -0.031153 75 -0.003212 -0.003797 -0.045398 76 -0.001428 0.011643 -0.020418 77 0.001974 -0.006939 -0.040284 78 0.000653 0.017301 0.009004 79 0.003782 0.011983 -0.005805 80 -0.006903 -0.008806 0.011822 81 0.002027 0.009960 -0.020472 82 0.008213 -0.010731 0.013883 83 -0.002894 0.009653 -0.004746 84 -0.000391 -0.009438 0.017435 85 -0.002799 0.039902 0.101653 86 -0.009556 0.037434 0.076625 87 0.000167 0.042156 0.106595 88 0.005328 0.038717 0.085001 89 0.000490 0.033810 0.109808 90 0.001344 0.033178 0.096036 91 -0.002478 -0.033879 -0.097263 92 0.000089 -0.010793 -0.109253 93 0.001362 -0.025539 -0.095783 94 -0.000943 -0.010282 -0.104149 95 0.000156 -0.026995 -0.104524 96 0.000407 -0.005089 -0.102290 97 -0.000654 0.022175 0.152437 98 -0.000724 0.020471 0.159698 99 0.000861 0.022304 0.152067 100 0.002415 0.021491 0.159185 101 0.000290 0.021514 0.151401 102 -0.000018 0.021310 0.156977 103 0.002435 -0.014916 0.012661 104 0.002688 -0.020705 0.014674 105 -0.001959 -0.014811 0.011695 106 -0.001339 -0.020013 0.012225 107 -0.000043 -0.012113 0.015283 108 -0.000143 -0.018864 0.016383 109 0.000602 -0.169653 -0.167662 110 0.001597 -0.170876 -0.170830 111 -0.000294 -0.168653 -0.168282 112 -0.000402 -0.169859 -0.172185 113 -0.001435 -0.167844 -0.168562 114 -0.002221 -0.171239 -0.170425 115 -0.001669 0.067855 -0.201969 116 -0.001759 0.071705 -0.203770 117 -0.000137 0.067963 -0.200933 118 -0.000746 0.069296 -0.204027 119 0.001478 0.065402 -0.203177 120 0.000603 0.071402 -0.203341 121 -0.000383 0.067351 -0.342309 122 -0.000617 0.066576 -0.338982 123 0.000160 0.068235 -0.336850 124 0.000607 0.067532 -0.335690 125 0.000082 0.066977 -0.349967 126 0.000227 0.065073 -0.350079 127 -0.000044 -0.029989 -0.205387 128 -0.000093 -0.030583 -0.207725 129 0.000051 -0.030837 -0.210343 130 0.000040 -0.031030 -0.209919 131 0.000006 -0.028787 -0.197091 132 -0.000028 -0.028952 -0.196136 133 -1.170332 1.030863 0.896267 ---------------------------------------- Tot -0.064243 -1.221111 -0.794154 ---------------------------------------- Max 3.583800 Res 0.280318 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 3.583800 constrained Stress-tensor-Voigt (kbar): -16.05 -16.42 -5.70 -0.27 -0.29 0.39 (Free)E + p*V (eV/cell) -117937.3353 Target enthalpy (eV/cell) -117979.4373 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 1.855 -0.031 1.638 1.912 1.662 -0.078 -0.145 -0.077 0.006 0.006 0.004 0.006 0.006 2 6.740 1.853 -0.028 1.643 1.893 1.639 -0.077 -0.136 -0.073 0.006 0.006 0.004 0.006 0.006 3 6.737 1.849 -0.026 1.645 1.905 1.624 -0.071 -0.138 -0.078 0.006 0.006 0.003 0.005 0.007 4 6.666 1.822 -0.012 1.728 1.650 1.682 -0.078 -0.073 -0.079 0.007 0.004 0.004 0.006 0.005 5 6.721 1.853 -0.026 1.639 1.884 1.625 -0.075 -0.134 -0.073 0.006 0.006 0.004 0.006 0.006 6 6.749 1.856 -0.030 1.628 1.905 1.652 -0.078 -0.138 -0.073 0.006 0.006 0.004 0.006 0.006 7 6.762 1.842 -0.027 1.641 1.925 1.650 -0.075 -0.143 -0.078 0.006 0.006 0.003 0.006 0.006 8 6.733 1.848 -0.026 1.643 1.888 1.638 -0.078 -0.135 -0.074 0.006 0.006 0.003 0.006 0.006 9 6.728 1.828 -0.022 1.741 1.644 1.773 -0.108 -0.075 -0.081 0.005 0.008 0.004 0.004 0.008 10 6.767 1.857 -0.032 1.674 1.906 1.629 -0.080 -0.143 -0.074 0.006 0.006 0.005 0.006 0.007 11 6.732 1.850 -0.026 1.647 1.897 1.622 -0.073 -0.136 -0.077 0.006 0.006 0.003 0.005 0.007 12 6.753 1.821 -0.024 1.758 1.689 1.750 -0.092 -0.083 -0.096 0.008 0.005 0.003 0.007 0.005 25 6.791 1.860 -0.040 1.746 1.752 1.742 -0.099 -0.107 -0.096 0.006 0.007 0.005 0.007 0.006 26 6.793 1.860 -0.041 1.745 1.754 1.745 -0.099 -0.107 -0.098 0.006 0.007 0.005 0.008 0.006 27 6.779 1.861 -0.039 1.759 1.728 1.733 -0.101 -0.102 -0.093 0.006 0.007 0.006 0.007 0.006 28 6.781 1.860 -0.039 1.747 1.730 1.748 -0.097 -0.102 -0.099 0.006 0.007 0.006 0.007 0.006 29 6.788 1.860 -0.040 1.763 1.734 1.738 -0.102 -0.103 -0.094 0.007 0.007 0.006 0.007 0.006 30 6.786 1.860 -0.039 1.749 1.734 1.750 -0.097 -0.103 -0.100 0.006 0.007 0.006 0.007 0.006 31 6.798 1.860 -0.041 1.749 1.754 1.747 -0.099 -0.108 -0.099 0.006 0.008 0.005 0.007 0.006 32 6.782 1.860 -0.039 1.742 1.735 1.750 -0.098 -0.103 -0.097 0.006 0.007 0.006 0.007 0.006 33 6.790 1.860 -0.040 1.744 1.755 1.739 -0.097 -0.107 -0.097 0.006 0.007 0.005 0.007 0.006 34 6.774 1.871 -0.042 1.781 1.652 1.770 -0.105 -0.085 -0.102 0.007 0.008 0.006 0.007 0.007 35 6.799 1.861 -0.042 1.751 1.756 1.746 -0.100 -0.109 -0.099 0.006 0.008 0.005 0.007 0.006 36 6.772 1.861 -0.038 1.741 1.723 1.747 -0.097 -0.100 -0.097 0.006 0.007 0.006 0.006 0.006 49 6.807 1.855 -0.040 1.757 1.751 1.758 -0.101 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 50 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 51 6.829 1.856 -0.044 1.772 1.760 1.765 -0.107 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.816 1.855 -0.041 1.768 1.751 1.761 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.816 1.855 -0.041 1.763 1.752 1.764 -0.103 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 54 6.817 1.855 -0.042 1.767 1.751 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.815 1.856 -0.041 1.760 1.758 1.761 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.810 1.856 -0.041 1.758 1.756 1.758 -0.101 -0.107 -0.101 0.007 0.008 0.006 0.008 0.007 57 6.811 1.856 -0.041 1.758 1.755 1.759 -0.101 -0.107 -0.101 0.007 0.008 0.006 0.008 0.007 58 6.831 1.856 -0.044 1.769 1.761 1.773 -0.106 -0.106 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.813 1.856 -0.041 1.758 1.757 1.759 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 60 6.828 1.856 -0.043 1.766 1.762 1.770 -0.105 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 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 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 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 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 77 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 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 1.765 1.749 1.767 -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 1.767 -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 1.748 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 1.748 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 1.765 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 1.736 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 11.150 0.350 0.229 1.963 1.978 1.965 1.977 1.954 0.010 0.008 0.010 0.008 0.010 0.227 0.230 0.229 14 11.150 0.334 0.244 1.961 1.973 1.964 1.973 1.951 0.010 0.009 0.011 0.009 0.010 0.229 0.238 0.235 15 11.189 0.395 0.217 1.966 1.978 1.971 1.982 1.962 0.009 0.008 0.009 0.006 0.008 0.238 0.233 0.207 16 11.171 0.363 0.228 1.958 1.978 1.970 1.974 1.969 0.008 0.007 0.010 0.009 0.009 0.214 0.237 0.240 17 11.187 0.378 0.226 1.968 1.974 1.971 1.979 1.963 0.008 0.009 0.009 0.006 0.008 0.238 0.237 0.212 18 11.166 0.359 0.229 1.961 1.980 1.971 1.974 1.968 0.008 0.007 0.009 0.008 0.009 0.211 0.235 0.238 19 11.148 0.336 0.241 1.952 1.973 1.964 1.974 1.959 0.011 0.009 0.011 0.009 0.011 0.233 0.234 0.231 20 11.169 0.364 0.225 1.971 1.978 1.973 1.976 1.961 0.008 0.007 0.009 0.008 0.008 0.226 0.236 0.221 21 11.152 0.341 0.238 1.944 1.974 1.966 1.977 1.967 0.010 0.009 0.011 0.008 0.010 0.234 0.236 0.227 22 11.243 0.394 0.294 1.981 1.975 1.947 1.975 1.983 0.006 0.010 0.008 0.009 0.006 0.217 0.229 0.210 23 11.144 0.342 0.236 1.952 1.975 1.964 1.974 1.960 0.011 0.009 0.011 0.009 0.011 0.231 0.232 0.228 24 11.191 0.392 0.217 1.970 1.980 1.971 1.979 1.959 0.008 0.007 0.009 0.006 0.008 0.230 0.236 0.218 37 11.206 0.409 0.199 1.975 1.979 1.974 1.979 1.973 0.006 0.005 0.008 0.006 0.007 0.229 0.223 0.234 38 11.190 0.379 0.213 1.975 1.979 1.974 1.979 1.974 0.006 0.006 0.008 0.005 0.006 0.234 0.224 0.229 39 11.178 0.314 0.259 1.976 1.978 1.972 1.976 1.972 0.005 0.004 0.006 0.006 0.006 0.229 0.237 0.238 40 11.200 0.392 0.208 1.974 1.978 1.973 1.978 1.975 0.006 0.006 0.008 0.005 0.006 0.235 0.226 0.230 41 11.197 0.388 0.209 1.976 1.979 1.973 1.978 1.974 0.006 0.005 0.008 0.006 0.006 0.230 0.226 0.234 42 11.193 0.378 0.215 1.975 1.979 1.973 1.978 1.974 0.006 0.005 0.008 0.005 0.006 0.235 0.226 0.231 43 11.184 0.370 0.218 1.974 1.978 1.973 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.231 0.223 0.233 44 11.210 0.398 0.206 1.977 1.978 1.974 1.978 1.973 0.006 0.006 0.008 0.006 0.006 0.233 0.225 0.237 45 11.196 0.385 0.211 1.973 1.979 1.974 1.978 1.976 0.006 0.005 0.008 0.006 0.006 0.229 0.224 0.236 46 11.182 0.346 0.235 1.975 1.977 1.972 1.978 1.975 0.006 0.006 0.007 0.005 0.005 0.232 0.230 0.232 47 11.199 0.389 0.210 1.973 1.979 1.974 1.978 1.976 0.006 0.005 0.008 0.006 0.006 0.229 0.224 0.236 48 11.185 0.337 0.243 1.975 1.977 1.972 1.978 1.975 0.006 0.006 0.007 0.005 0.005 0.234 0.234 0.233 61 11.168 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 0.228 0.233 62 11.176 0.330 0.239 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.233 0.232 0.232 63 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 64 11.173 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 0.231 0.233 65 11.170 0.331 0.236 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 11.146 0.310 0.245 1.976 1.979 1.974 1.980 1.975 0.005 0.005 0.007 0.005 0.005 0.229 0.221 0.230 67 11.177 0.342 0.232 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.232 0.230 0.230 68 11.177 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.006 0.005 0.007 0.005 0.006 0.231 0.231 0.231 69 11.180 0.346 0.230 1.975 1.980 1.973 1.979 1.976 0.006 0.005 0.007 0.005 0.006 0.232 0.231 0.231 70 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 0.230 0.230 0.231 71 11.173 0.345 0.228 1.976 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.228 0.229 72 11.173 0.345 0.229 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 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.245 1.975 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 0.233 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 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 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 0.006 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 0.228 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 0.201 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 2.029 0.624 0.030 0.223 0.179 0.235 0.094 0.100 0.099 0.110 0.080 0.077 0.075 0.102 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1300 MB siesta: ============================== Begin CG move = 25 ============================== outcoor: Atomic coordinates (fractional): 0.48203691 0.42513807 0.38027741 1 1 O 0.48346645 0.91966449 0.37822065 1 2 O 0.98687019 0.17198780 0.37707946 1 3 O 1.02340196 0.66284498 0.38789117 1 4 O 0.65101457 0.17145191 0.37663637 1 5 O 0.65589836 0.67302228 0.38066857 1 6 O 0.82116398 0.42331320 0.37685299 1 7 O 0.82170702 0.91826765 0.37588756 1 8 O 0.16249663 0.44832731 0.38916527 1 9 O 0.15042540 0.91873525 0.38105141 1 10 O 0.31634836 0.17276320 0.37690922 1 11 O 0.30970230 0.66432743 0.38303099 1 12 O 0.64780265 0.34102999 0.36807703 2 13 Zn 0.65041486 0.83760928 0.36679692 2 14 Zn 0.99047583 0.33954783 0.37046709 2 15 Zn 0.99111042 0.83143121 0.36883013 2 16 Zn 0.31946086 0.34079542 0.36858189 2 17 Zn 0.31545239 0.83784723 0.36924312 2 18 Zn 0.48413830 0.08657962 0.36623640 2 19 Zn 0.48924967 0.59040258 0.36913880 2 20 Zn 0.15138362 0.08190284 0.36712621 2 21 Zn 0.14179258 0.57408359 0.35581251 2 22 Zn 0.81825907 0.08772263 0.36592196 2 23 Zn 0.82161677 0.59066175 0.37004256 2 24 Zn 0.65041214 0.33043901 0.32372035 1 25 O 0.65050379 0.82809190 0.32318969 1 26 O 0.98963549 0.33287690 0.32557926 1 27 O 0.98601615 0.82605584 0.32484599 1 28 O 0.31510547 0.33243617 0.32439145 1 29 O 0.31672028 0.82666716 0.32552966 1 30 O 0.48407942 0.08006617 0.32258139 1 31 O 0.48493110 0.58162299 0.32502553 1 32 O 0.15127442 0.07912091 0.32306877 1 33 O 0.15068936 0.58104913 0.31552631 1 34 O 0.81794158 0.08104115 0.32238180 1 35 O 0.82002685 0.58244441 0.32552889 1 36 O 0.81888487 0.41265608 0.31086818 2 37 Zn 0.81823692 0.91235437 0.30988897 2 38 Zn 0.15067480 0.40201371 0.30766414 2 39 Zn 0.15171837 0.91157740 0.30973888 2 40 Zn 0.48410289 0.41313778 0.30987697 2 41 Zn 0.48302515 0.91198977 0.30982167 2 42 Zn 0.65077231 0.16385177 0.30873855 2 43 Zn 0.65193816 0.66183777 0.30909973 2 44 Zn 0.31746048 0.16348380 0.30900533 2 45 Zn 0.32908068 0.66803599 0.30754074 2 46 Zn 0.98500338 0.16496188 0.30942663 2 47 Zn 0.97286263 0.66756452 0.30709721 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 0.18117234 0.59557001 0.40275517 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 -6.0731 D Electric field for dipole correction = 0.000000 -0.000000 0.001679 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117979.5727 -117979.1520 -117979.2383 0.0884 -5.0184 Dipole moment in unit cell = -0.0000 0.0000 -12.9125 D Electric field for dipole correction = 0.000000 -0.000000 0.003569 Ry/Bohr/e siesta: 2 -117984.4463 -117978.9637 -117979.0601 1.7883 -3.4034 Dipole moment in unit cell = -0.0000 0.0000 -6.4801 D Electric field for dipole correction = 0.000000 -0.000000 0.001791 Ry/Bohr/e siesta: 3 -117979.5525 -117979.1718 -117979.2249 0.0919 -4.9639 Dipole moment in unit cell = -0.0000 0.0000 -6.4876 D Electric field for dipole correction = 0.000000 -0.000000 0.001793 Ry/Bohr/e siesta: 4 -117979.5504 -117979.1761 -117979.2611 0.0903 -4.9603 Dipole moment in unit cell = -0.0000 0.0000 -6.3290 D Electric field for dipole correction = 0.000000 -0.000000 0.001749 Ry/Bohr/e siesta: 5 -117979.5374 -117979.1966 -117979.2812 0.0791 -4.9706 Dipole moment in unit cell = -0.0000 0.0000 -6.3604 D Electric field for dipole correction = 0.000000 -0.000000 0.001758 Ry/Bohr/e siesta: 6 -117979.5360 -117979.2249 -117979.3122 0.0679 -4.9504 Dipole moment in unit cell = -0.0000 0.0000 -6.4412 D Electric field for dipole correction = 0.000000 -0.000000 0.001780 Ry/Bohr/e siesta: 7 -117979.5341 -117979.2560 -117979.3419 0.0617 -4.9325 Dipole moment in unit cell = -0.0000 0.0000 -6.5451 D Electric field for dipole correction = 0.000000 -0.000000 0.001809 Ry/Bohr/e siesta: 8 -117979.5411 -117979.3528 -117979.4371 0.0377 -4.8917 Dipole moment in unit cell = -0.0000 0.0000 -6.4240 D Electric field for dipole correction = 0.000000 -0.000000 0.001776 Ry/Bohr/e siesta: 9 -117979.5385 -117979.3792 -117979.4624 0.0312 -4.9060 Dipole moment in unit cell = -0.0000 0.0000 -6.1289 D Electric field for dipole correction = 0.000000 -0.000000 0.001694 Ry/Bohr/e siesta: 10 -117979.5368 -117979.4414 -117979.5240 0.0327 -4.9420 Dipole moment in unit cell = -0.0000 0.0000 -6.1684 D Electric field for dipole correction = 0.000000 -0.000000 0.001705 Ry/Bohr/e siesta: 11 -117979.5367 -117979.4433 -117979.5271 0.0221 -4.9371 Dipole moment in unit cell = -0.0000 0.0000 -6.0919 D Electric field for dipole correction = 0.000000 -0.000000 0.001684 Ry/Bohr/e siesta: 12 -117979.5334 -117979.4677 -117979.5507 0.0170 -4.9505 Dipole moment in unit cell = -0.0000 0.0000 -6.0879 D Electric field for dipole correction = 0.000000 -0.000000 0.001683 Ry/Bohr/e siesta: 13 -117979.5314 -117979.4770 -117979.5617 0.0136 -4.9529 Dipole moment in unit cell = -0.0000 0.0000 -6.1647 D Electric field for dipole correction = 0.000000 -0.000000 0.001704 Ry/Bohr/e siesta: 14 -117979.5293 -117979.4980 -117979.5838 0.0100 -4.9480 Dipole moment in unit cell = -0.0000 0.0000 -6.1898 D Electric field for dipole correction = 0.000000 -0.000000 0.001711 Ry/Bohr/e siesta: 15 -117979.5294 -117979.5017 -117979.5870 0.0107 -4.9464 Dipole moment in unit cell = -0.0000 0.0000 -6.2286 D Electric field for dipole correction = 0.000000 -0.000000 0.001722 Ry/Bohr/e siesta: 16 -117979.5288 -117979.5087 -117979.5934 0.0039 -4.9452 Dipole moment in unit cell = -0.0000 0.0000 -6.2159 D Electric field for dipole correction = 0.000000 -0.000000 0.001718 Ry/Bohr/e siesta: 17 -117979.5283 -117979.5109 -117979.5956 0.0081 -4.9490 Dipole moment in unit cell = -0.0000 0.0000 -6.1937 D Electric field for dipole correction = 0.000000 -0.000000 0.001712 Ry/Bohr/e siesta: 18 -117979.5276 -117979.5088 -117979.5939 0.0039 -4.9555 Dipole moment in unit cell = -0.0000 0.0000 -6.1967 D Electric field for dipole correction = 0.000000 -0.000000 0.001713 Ry/Bohr/e siesta: 19 -117979.5275 -117979.5101 -117979.5957 0.0042 -4.9570 Dipole moment in unit cell = -0.0000 0.0000 -6.2058 D Electric field for dipole correction = 0.000000 -0.000000 0.001715 Ry/Bohr/e siesta: 20 -117979.5274 -117979.5150 -117979.6008 0.0030 -4.9562 Dipole moment in unit cell = -0.0000 0.0000 -6.2052 D Electric field for dipole correction = 0.000000 -0.000000 0.001715 Ry/Bohr/e siesta: 21 -117979.5273 -117979.5165 -117979.6021 0.0022 -4.9565 Dipole moment in unit cell = -0.0000 0.0000 -6.2233 D Electric field for dipole correction = 0.000000 -0.000000 0.001720 Ry/Bohr/e siesta: 22 -117979.5273 -117979.5207 -117979.6064 0.0015 -4.9534 Dipole moment in unit cell = -0.0000 0.0000 -6.2195 D Electric field for dipole correction = 0.000000 -0.000000 0.001719 Ry/Bohr/e siesta: 23 -117979.5274 -117979.5206 -117979.6062 0.0009 -4.9541 Dipole moment in unit cell = -0.0000 0.0000 -6.2191 D Electric field for dipole correction = 0.000000 -0.000000 0.001719 Ry/Bohr/e siesta: 24 -117979.5273 -117979.5208 -117979.6065 0.0008 -4.9542 Dipole moment in unit cell = -0.0000 0.0000 -6.2178 D Electric field for dipole correction = 0.000000 -0.000000 0.001719 Ry/Bohr/e siesta: 25 -117979.5273 -117979.5214 -117979.6071 0.0008 -4.9543 Dipole moment in unit cell = -0.0000 0.0000 -6.2182 D Electric field for dipole correction = 0.000000 -0.000000 0.001719 Ry/Bohr/e siesta: 26 -117979.5272 -117979.5242 -117979.6099 0.0006 -4.9540 Dipole moment in unit cell = -0.0000 0.0000 -6.2176 D Electric field for dipole correction = 0.000000 -0.000000 0.001719 Ry/Bohr/e siesta: 27 -117979.5272 -117979.5238 -117979.6095 0.0006 -4.9538 Dipole moment in unit cell = -0.0000 0.0000 -6.2166 D Electric field for dipole correction = 0.000000 -0.000000 0.001718 Ry/Bohr/e siesta: 28 -117979.5272 -117979.5238 -117979.6095 0.0005 -4.9539 Dipole moment in unit cell = -0.0000 0.0000 -6.2101 D Electric field for dipole correction = 0.000000 -0.000000 0.001716 Ry/Bohr/e siesta: E_KS(eV) = -117979.5248 siesta: Atomic forces (eV/Ang): 1 0.122462 -0.086417 -0.188105 2 0.163210 0.067509 -0.266086 3 0.079174 -0.166531 -0.101877 4 0.295657 -0.425187 -0.415881 5 0.043768 -0.029729 -0.228348 6 -0.001372 0.141871 -0.259106 7 0.103624 -0.185692 0.030527 8 0.032633 -0.058181 -0.163996 9 -0.031848 -0.255096 -0.709184 10 0.154007 0.074595 -0.267428 11 -0.086282 -0.066719 -0.228935 12 0.002348 -0.077842 0.081704 13 0.242337 -0.179733 -0.065939 14 0.082111 -0.002169 0.203168 15 -0.237210 -0.252917 -0.090152 16 -0.041862 0.051843 0.170887 17 0.108699 -0.395990 0.104526 18 0.141727 0.245858 -0.016415 19 -0.073725 0.099929 0.111502 20 0.461198 -0.336503 -0.006000 21 -0.011065 -0.152149 0.269886 22 -0.407331 0.125458 -1.771107 23 0.070295 -0.039218 0.126564 24 -0.245105 -0.120323 -0.025543 25 -0.010339 0.001900 0.052313 26 0.005308 0.098966 0.105162 27 -0.188807 -0.033758 0.212971 28 -0.013627 0.094992 0.186022 29 0.216422 -0.045137 0.288952 30 0.011114 0.109173 0.001072 31 -0.006813 0.027804 0.053999 32 -0.114816 0.005856 -0.000008 33 -0.007285 0.028234 0.069155 34 0.025446 -0.117075 1.372064 35 0.019489 0.002279 0.044798 36 0.040134 0.029455 0.012391 37 0.006658 0.097608 0.216507 38 0.056184 -0.020478 0.077171 39 0.049920 0.367973 -0.061300 40 -0.053279 0.025355 0.051453 41 -0.003151 0.042919 0.028183 42 0.032393 0.026367 0.004184 43 0.001480 -0.003448 0.134448 44 -0.018348 -0.037535 0.222256 45 -0.009095 0.014150 0.194712 46 -0.129104 0.127368 0.034091 47 0.003472 0.025193 0.062549 48 0.130867 0.110537 0.191718 49 0.064101 0.049350 0.738081 50 0.057806 -0.099654 0.423729 51 0.002749 -0.132680 -0.416516 52 0.013380 -0.099623 0.459936 53 -0.056809 0.049961 0.492836 54 -0.071260 -0.093786 0.415760 55 -0.017249 0.014783 0.407652 56 0.014419 -0.076297 0.670340 57 0.037132 0.085208 0.568730 58 -0.125686 0.077205 -0.150958 59 -0.028686 0.070758 0.550612 60 0.127778 0.083643 0.109040 61 -0.022372 0.038197 0.115967 62 -0.066543 -0.074297 -0.045934 63 0.029886 0.037296 0.090419 64 0.047248 -0.023556 -0.047579 65 0.001750 0.041656 0.089666 66 0.025990 0.005073 0.186341 67 0.054790 -0.074742 -0.153995 68 0.017633 0.041370 -0.161313 69 -0.087411 -0.072502 -0.139676 70 -0.023261 0.066351 -0.148435 71 0.035896 -0.057670 -0.021257 72 0.008582 0.028501 -0.042437 73 0.005681 -0.001895 -0.044420 74 0.006118 0.015730 -0.020973 75 -0.004150 -0.001612 -0.037631 76 -0.002045 0.011012 -0.011615 77 0.002642 -0.004307 -0.032554 78 0.000947 0.011592 0.024902 79 -0.001162 0.014044 0.011873 80 -0.007242 -0.011081 0.017526 81 0.006028 0.013453 -0.002383 82 0.008635 -0.012566 0.019471 83 -0.001910 0.011004 0.005164 84 -0.000350 -0.011493 0.023956 85 -0.003547 0.035510 0.096546 86 -0.011530 0.040916 0.071515 87 0.000505 0.038000 0.100116 88 0.007565 0.041841 0.079318 89 0.000883 0.032049 0.105119 90 0.001060 0.035042 0.090288 91 -0.002380 -0.033520 -0.108312 92 -0.000073 -0.011369 -0.112150 93 -0.001097 -0.024146 -0.102204 94 -0.000835 -0.010293 -0.106833 95 0.002528 -0.025403 -0.109746 96 0.000438 -0.005533 -0.105032 97 -0.000713 0.023169 0.154544 98 -0.001199 0.019715 0.161621 99 0.001007 0.023353 0.154091 100 0.002835 0.020691 0.161184 101 0.000178 0.022026 0.152745 102 0.000039 0.020774 0.158362 103 0.002854 -0.015392 0.014937 104 0.002741 -0.020803 0.015477 105 -0.002378 -0.015323 0.014008 106 -0.001429 -0.020076 0.013218 107 -0.000051 -0.012494 0.018354 108 -0.000132 -0.018827 0.017249 109 0.000853 -0.169673 -0.168131 110 0.001798 -0.169981 -0.171396 111 -0.000326 -0.168788 -0.168759 112 -0.000368 -0.168710 -0.173258 113 -0.001622 -0.167912 -0.168946 114 -0.002424 -0.170394 -0.171044 115 -0.001956 0.067154 -0.202822 116 -0.001826 0.071784 -0.203988 117 -0.000118 0.067273 -0.201331 118 -0.000708 0.069227 -0.204165 119 0.001751 0.064741 -0.204047 120 0.000641 0.071439 -0.203580 121 -0.000462 0.067492 -0.341804 122 -0.000672 0.066500 -0.338461 123 0.000223 0.068395 -0.336349 124 0.000670 0.067442 -0.335174 125 0.000080 0.067195 -0.349367 126 0.000220 0.064965 -0.349554 127 -0.000045 -0.030058 -0.205905 128 -0.000103 -0.030638 -0.208248 129 0.000052 -0.030909 -0.210860 130 0.000057 -0.031091 -0.210446 131 0.000011 -0.028838 -0.197594 132 -0.000029 -0.028998 -0.196669 133 -1.112120 0.162971 -0.393030 ---------------------------------------- Tot -0.054424 -1.205720 -1.186665 ---------------------------------------- Max 1.771107 Res 0.194941 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.771107 constrained Stress-tensor-Voigt (kbar): -15.56 -15.56 -5.16 -0.07 -0.04 0.53 (Free)E + p*V (eV/cell) -117939.5961 Target enthalpy (eV/cell) -117979.6105 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 1.857 -0.031 1.630 1.907 1.663 -0.076 -0.143 -0.078 0.006 0.006 0.004 0.006 0.006 2 6.733 1.855 -0.028 1.641 1.886 1.636 -0.077 -0.135 -0.073 0.006 0.006 0.004 0.006 0.006 3 6.733 1.850 -0.026 1.647 1.900 1.621 -0.072 -0.137 -0.077 0.006 0.006 0.003 0.005 0.007 4 6.676 1.817 -0.012 1.736 1.640 1.708 -0.079 -0.074 -0.086 0.006 0.004 0.003 0.006 0.005 5 6.717 1.854 -0.025 1.638 1.878 1.625 -0.075 -0.133 -0.073 0.006 0.006 0.004 0.006 0.006 6 6.742 1.858 -0.030 1.621 1.904 1.649 -0.077 -0.138 -0.073 0.006 0.006 0.004 0.006 0.006 7 6.758 1.843 -0.027 1.639 1.921 1.649 -0.075 -0.142 -0.078 0.006 0.006 0.003 0.006 0.006 8 6.725 1.850 -0.025 1.641 1.881 1.635 -0.077 -0.134 -0.074 0.006 0.006 0.003 0.006 0.006 9 6.700 1.822 -0.016 1.720 1.634 1.764 -0.098 -0.075 -0.078 0.005 0.008 0.004 0.004 0.008 10 6.754 1.861 -0.032 1.670 1.897 1.621 -0.079 -0.142 -0.073 0.006 0.006 0.005 0.006 0.006 11 6.724 1.852 -0.026 1.647 1.889 1.619 -0.072 -0.135 -0.076 0.006 0.006 0.003 0.005 0.006 12 6.756 1.821 -0.024 1.757 1.688 1.760 -0.091 -0.085 -0.097 0.008 0.005 0.003 0.007 0.005 25 6.790 1.860 -0.040 1.746 1.750 1.742 -0.098 -0.107 -0.096 0.006 0.007 0.005 0.007 0.006 26 6.793 1.860 -0.041 1.747 1.753 1.745 -0.099 -0.107 -0.098 0.006 0.007 0.005 0.008 0.006 27 6.776 1.861 -0.039 1.757 1.724 1.734 -0.100 -0.101 -0.093 0.006 0.007 0.006 0.007 0.006 28 6.782 1.860 -0.039 1.748 1.728 1.750 -0.097 -0.102 -0.099 0.006 0.007 0.006 0.007 0.006 29 6.785 1.860 -0.040 1.762 1.729 1.740 -0.102 -0.102 -0.094 0.006 0.007 0.006 0.007 0.006 30 6.785 1.860 -0.040 1.749 1.733 1.750 -0.098 -0.103 -0.100 0.006 0.007 0.006 0.007 0.006 31 6.798 1.860 -0.042 1.751 1.752 1.749 -0.099 -0.108 -0.099 0.006 0.008 0.005 0.007 0.006 32 6.783 1.861 -0.039 1.744 1.736 1.749 -0.098 -0.103 -0.097 0.006 0.007 0.006 0.007 0.006 33 6.791 1.860 -0.040 1.746 1.753 1.741 -0.097 -0.107 -0.098 0.006 0.007 0.005 0.007 0.006 34 6.784 1.872 -0.044 1.788 1.653 1.776 -0.108 -0.083 -0.105 0.007 0.008 0.006 0.008 0.007 35 6.800 1.861 -0.042 1.753 1.754 1.748 -0.100 -0.108 -0.099 0.006 0.008 0.005 0.007 0.006 36 6.773 1.861 -0.038 1.745 1.722 1.746 -0.097 -0.100 -0.097 0.006 0.007 0.006 0.006 0.006 49 6.808 1.855 -0.040 1.758 1.751 1.759 -0.101 -0.104 -0.102 0.007 0.007 0.006 0.007 0.006 50 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 51 6.835 1.856 -0.045 1.777 1.759 1.770 -0.108 -0.103 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.817 1.855 -0.041 1.768 1.751 1.761 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.816 1.855 -0.041 1.763 1.752 1.764 -0.103 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 54 6.817 1.855 -0.042 1.767 1.751 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.816 1.856 -0.042 1.761 1.758 1.762 -0.103 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.812 1.856 -0.042 1.759 1.755 1.759 -0.102 -0.107 -0.102 0.007 0.008 0.006 0.008 0.007 57 6.811 1.856 -0.041 1.758 1.755 1.760 -0.102 -0.107 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.832 1.856 -0.044 1.770 1.761 1.773 -0.107 -0.106 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.814 1.856 -0.041 1.759 1.757 1.761 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 60 6.827 1.856 -0.043 1.766 1.761 1.770 -0.105 -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 6.831 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 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 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.772 1.763 1.768 -0.108 -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 1.766 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 1.748 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 1.765 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 1.736 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 11.151 0.352 0.229 1.963 1.978 1.965 1.977 1.953 0.010 0.008 0.010 0.008 0.010 0.228 0.230 0.229 14 11.159 0.344 0.239 1.962 1.972 1.964 1.973 1.952 0.010 0.009 0.011 0.009 0.010 0.229 0.238 0.236 15 11.193 0.399 0.215 1.966 1.978 1.971 1.982 1.962 0.009 0.008 0.009 0.006 0.008 0.238 0.232 0.209 16 11.187 0.382 0.220 1.959 1.978 1.971 1.974 1.971 0.008 0.007 0.010 0.009 0.008 0.214 0.236 0.241 17 11.197 0.390 0.221 1.968 1.973 1.971 1.979 1.963 0.008 0.009 0.009 0.006 0.008 0.239 0.237 0.213 18 11.164 0.353 0.232 1.960 1.979 1.970 1.973 1.968 0.008 0.007 0.009 0.008 0.009 0.213 0.236 0.239 19 11.151 0.341 0.239 1.952 1.973 1.964 1.973 1.960 0.011 0.009 0.011 0.009 0.011 0.233 0.234 0.231 20 11.169 0.361 0.226 1.972 1.977 1.973 1.976 1.959 0.008 0.007 0.009 0.008 0.008 0.227 0.236 0.223 21 11.156 0.347 0.235 1.945 1.974 1.966 1.976 1.968 0.010 0.009 0.011 0.008 0.010 0.235 0.235 0.227 22 11.234 0.408 0.281 1.982 1.975 1.944 1.975 1.984 0.005 0.010 0.008 0.010 0.005 0.218 0.218 0.209 23 11.143 0.340 0.237 1.952 1.974 1.963 1.973 1.960 0.011 0.009 0.011 0.009 0.011 0.231 0.232 0.229 24 11.199 0.401 0.214 1.971 1.980 1.972 1.979 1.959 0.008 0.007 0.009 0.007 0.008 0.231 0.235 0.217 37 11.210 0.413 0.197 1.975 1.980 1.974 1.979 1.974 0.006 0.005 0.008 0.006 0.006 0.229 0.223 0.235 38 11.190 0.379 0.213 1.975 1.979 1.974 1.979 1.974 0.006 0.005 0.008 0.005 0.006 0.233 0.224 0.229 39 11.178 0.313 0.259 1.977 1.978 1.971 1.977 1.973 0.005 0.004 0.006 0.006 0.006 0.228 0.237 0.239 40 11.200 0.392 0.208 1.974 1.978 1.973 1.978 1.975 0.006 0.006 0.008 0.005 0.006 0.235 0.226 0.230 41 11.200 0.391 0.208 1.976 1.979 1.973 1.978 1.974 0.006 0.005 0.008 0.006 0.006 0.230 0.226 0.235 42 11.195 0.378 0.215 1.975 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 11.184 0.371 0.217 1.975 1.978 1.973 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.231 0.223 0.232 44 11.210 0.397 0.207 1.977 1.978 1.974 1.978 1.973 0.006 0.006 0.008 0.006 0.006 0.233 0.226 0.237 45 11.197 0.386 0.210 1.974 1.979 1.974 1.978 1.976 0.006 0.005 0.008 0.006 0.006 0.230 0.224 0.235 46 11.186 0.350 0.234 1.975 1.978 1.973 1.978 1.976 0.006 0.006 0.007 0.005 0.005 0.232 0.230 0.231 47 11.200 0.389 0.209 1.973 1.979 1.974 1.978 1.976 0.006 0.005 0.008 0.006 0.006 0.230 0.224 0.236 48 11.185 0.333 0.246 1.975 1.978 1.972 1.978 1.976 0.005 0.005 0.007 0.005 0.005 0.234 0.235 0.232 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 11.176 0.329 0.239 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.233 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 11.174 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 0.232 0.233 65 11.170 0.331 0.237 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 66 11.146 0.309 0.246 1.976 1.979 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.228 0.221 0.230 67 11.176 0.341 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.230 0.229 68 11.178 0.344 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.231 0.231 69 11.180 0.345 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.231 0.230 70 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 0.230 0.230 0.231 71 11.173 0.345 0.228 1.976 1.980 1.973 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.231 0.228 0.229 72 11.173 0.344 0.229 1.976 1.980 1.973 1.979 1.975 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 0.006 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 11.170 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 0.233 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 1.975 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 0.228 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 2.027 0.623 0.030 0.223 0.190 0.232 0.097 0.088 0.096 0.108 0.080 0.081 0.075 0.103 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 7. Mean atomic displacement = 0.0410 * Maximum dynamic memory allocated = 1305 MB siesta: ============================== Begin CG move = 26 ============================== outcoor: Atomic coordinates (fractional): 0.48304000 0.42279793 0.37970813 1 1 O 0.48618952 0.92068338 0.37750154 1 2 O 0.98798834 0.17096674 0.37681015 1 3 O 1.01996042 0.66272534 0.38636761 1 4 O 0.65101873 0.17069670 0.37608880 1 5 O 0.65653037 0.67453413 0.37998954 1 6 O 0.82225233 0.42231379 0.37683154 1 7 O 0.82195938 0.91696858 0.37538978 1 8 O 0.16277469 0.44685262 0.38745244 1 9 O 0.15039398 0.91967201 0.38026781 1 10 O 0.31539093 0.17245526 0.37634958 1 11 O 0.31111249 0.66318843 0.38308835 1 12 O 0.64968549 0.33991532 0.36794230 2 13 Zn 0.65160831 0.83791586 0.36724038 2 14 Zn 0.98855152 0.33740399 0.37033094 2 15 Zn 0.99129762 0.83319269 0.36925129 2 16 Zn 0.32113044 0.33790538 0.36888920 2 17 Zn 0.31660069 0.84086461 0.36920227 2 18 Zn 0.48360078 0.08744519 0.36656823 2 19 Zn 0.49327047 0.58841739 0.36914371 2 20 Zn 0.15171346 0.08019717 0.36775003 2 21 Zn 0.13852358 0.57475213 0.35466098 2 22 Zn 0.81853943 0.08685003 0.36628479 2 23 Zn 0.81887952 0.58935345 0.37002573 2 24 Zn 0.65055066 0.33044235 0.32377011 1 25 O 0.65055567 0.82883516 0.32336401 1 26 O 0.98834228 0.33301743 0.32583596 1 27 O 0.98607634 0.82649427 0.32522783 1 28 O 0.31666789 0.33238643 0.32485674 1 29 O 0.31676267 0.82689176 0.32538458 1 30 O 0.48396538 0.08033534 0.32265122 1 31 O 0.48373031 0.58153076 0.32497138 1 32 O 0.15123935 0.07947642 0.32315938 1 33 O 0.15175076 0.58073460 0.31724386 1 34 O 0.81809727 0.08106496 0.32240696 1 35 O 0.82014231 0.58228562 0.32558267 1 36 O 0.81878563 0.41335471 0.31138061 2 37 Zn 0.81856492 0.91218615 0.31003209 2 38 Zn 0.15121813 0.40305977 0.30824171 2 39 Zn 0.15092807 0.91179456 0.30982610 2 40 Zn 0.48387199 0.41317642 0.30996442 2 41 Zn 0.48360696 0.91227125 0.30980808 2 42 Zn 0.65083627 0.16400380 0.30904085 2 43 Zn 0.65154675 0.66216898 0.30960784 2 44 Zn 0.31739961 0.16393460 0.30948808 2 45 Zn 0.32714569 0.66942704 0.30752349 2 46 Zn 0.98501774 0.16521063 0.30958924 2 47 Zn 0.97455103 0.66882987 0.30736753 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 0.17424065 0.59315209 0.40122807 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 -7.5607 D Electric field for dipole correction = 0.000000 -0.000000 0.002090 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117980.1211 -117980.5309 -117980.6165 0.0841 -4.6475 Dipole moment in unit cell = 0.0000 -0.0000 10.3417 D Electric field for dipole correction = -0.000000 0.000000 -0.002858 Ry/Bohr/e siesta: 2 -118011.5035 -117978.2772 -117978.3497 0.9659 -3.0743 Dipole moment in unit cell = -0.0000 0.0000 -7.0433 D Electric field for dipole correction = 0.000000 -0.000000 0.001947 Ry/Bohr/e siesta: 3 -117980.0244 -117980.5066 -117980.6049 0.0685 -4.7270 Dipole moment in unit cell = -0.0000 0.0000 -6.3066 D Electric field for dipole correction = 0.000000 -0.000000 0.001743 Ry/Bohr/e siesta: 4 -117979.9499 -117980.4615 -117980.5364 0.0609 -4.8224 Dipole moment in unit cell = -0.0000 0.0000 -6.3353 D Electric field for dipole correction = 0.000000 -0.000000 0.001751 Ry/Bohr/e siesta: 5 -117979.9463 -117980.4600 -117980.5400 0.0607 -4.8220 Dipole moment in unit cell = -0.0000 0.0000 -5.6762 D Electric field for dipole correction = 0.000000 -0.000000 0.001569 Ry/Bohr/e siesta: 6 -117979.8865 -117980.3379 -117980.4174 0.0544 -4.9343 Dipole moment in unit cell = -0.0000 0.0000 -5.7068 D Electric field for dipole correction = 0.000000 -0.000000 0.001577 Ry/Bohr/e siesta: 7 -117979.8829 -117980.3364 -117980.4244 0.0537 -4.9327 Dipole moment in unit cell = -0.0000 0.0000 -5.6164 D Electric field for dipole correction = 0.000000 -0.000000 0.001552 Ry/Bohr/e siesta: 8 -117979.8815 -117980.2323 -117980.3200 0.0477 -4.9602 Dipole moment in unit cell = -0.0000 0.0000 -5.7857 D Electric field for dipole correction = 0.000000 -0.000000 0.001599 Ry/Bohr/e siesta: 9 -117979.8644 -117980.1884 -117980.2769 0.0457 -4.9534 Dipole moment in unit cell = -0.0000 0.0000 -5.8733 D Electric field for dipole correction = 0.000000 -0.000000 0.001623 Ry/Bohr/e siesta: 10 -117979.8568 -117980.1591 -117980.2475 0.0417 -4.9440 Dipole moment in unit cell = -0.0000 0.0000 -6.4000 D Electric field for dipole correction = 0.000000 -0.000000 0.001769 Ry/Bohr/e siesta: 11 -117979.8585 -117979.9734 -117980.0618 0.0200 -4.8862 Dipole moment in unit cell = -0.0000 0.0000 -6.3542 D Electric field for dipole correction = 0.000000 -0.000000 0.001756 Ry/Bohr/e siesta: 12 -117979.8601 -117979.9147 -117979.9996 0.0172 -4.8975 Dipole moment in unit cell = -0.0000 0.0000 -6.4051 D Electric field for dipole correction = 0.000000 -0.000000 0.001770 Ry/Bohr/e siesta: 13 -117979.8591 -117979.8799 -117979.9662 0.0295 -4.8939 Dipole moment in unit cell = -0.0000 0.0000 -6.2651 D Electric field for dipole correction = 0.000000 -0.000000 0.001732 Ry/Bohr/e siesta: 14 -117979.8514 -117979.8696 -117979.9549 0.0272 -4.9118 Dipole moment in unit cell = -0.0000 0.0000 -6.1843 D Electric field for dipole correction = 0.000000 -0.000000 0.001709 Ry/Bohr/e siesta: 15 -117979.8487 -117979.8303 -117979.9158 0.0390 -4.9233 Dipole moment in unit cell = -0.0000 0.0000 -6.1852 D Electric field for dipole correction = 0.000000 -0.000000 0.001710 Ry/Bohr/e siesta: 16 -117979.8491 -117979.8167 -117979.9017 0.0079 -4.9235 Dipole moment in unit cell = -0.0000 0.0000 -6.1477 D Electric field for dipole correction = 0.000000 -0.000000 0.001699 Ry/Bohr/e siesta: 17 -117979.8482 -117979.8143 -117979.8982 0.0092 -4.9277 Dipole moment in unit cell = -0.0000 0.0000 -6.1089 D Electric field for dipole correction = 0.000000 -0.000000 0.001689 Ry/Bohr/e siesta: 18 -117979.8468 -117979.8119 -117979.8960 0.0054 -4.9307 Dipole moment in unit cell = -0.0000 0.0000 -6.0991 D Electric field for dipole correction = 0.000000 -0.000000 0.001686 Ry/Bohr/e siesta: 19 -117979.8464 -117979.8123 -117979.8970 0.0047 -4.9299 Dipole moment in unit cell = -0.0000 0.0000 -6.0236 D Electric field for dipole correction = 0.000000 -0.000000 0.001665 Ry/Bohr/e siesta: 20 -117979.8453 -117979.8202 -117979.9051 0.0068 -4.9319 Dipole moment in unit cell = -0.0000 0.0000 -6.0446 D Electric field for dipole correction = 0.000000 -0.000000 0.001671 Ry/Bohr/e siesta: 21 -117979.8453 -117979.8212 -117979.9072 0.0063 -4.9275 Dipole moment in unit cell = -0.0000 0.0000 -6.0629 D Electric field for dipole correction = 0.000000 -0.000000 0.001676 Ry/Bohr/e siesta: 22 -117979.8457 -117979.8282 -117979.9141 0.0054 -4.9255 Dipole moment in unit cell = -0.0000 0.0000 -6.0899 D Electric field for dipole correction = 0.000000 -0.000000 0.001683 Ry/Bohr/e siesta: 23 -117979.8458 -117979.8168 -117979.9021 0.0061 -4.9225 Dipole moment in unit cell = -0.0000 0.0000 -6.0992 D Electric field for dipole correction = 0.000000 -0.000000 0.001686 Ry/Bohr/e siesta: 24 -117979.8459 -117979.8155 -117979.9007 0.0090 -4.9211 Dipole moment in unit cell = -0.0000 0.0000 -6.0984 D Electric field for dipole correction = 0.000000 -0.000000 0.001686 Ry/Bohr/e siesta: 25 -117979.8458 -117979.8160 -117979.9011 0.0080 -4.9210 Dipole moment in unit cell = -0.0000 0.0000 -6.0937 D Electric field for dipole correction = 0.000000 -0.000000 0.001684 Ry/Bohr/e siesta: 26 -117979.8456 -117979.8138 -117979.8990 0.0060 -4.9227 Dipole moment in unit cell = -0.0000 0.0000 -6.0294 D Electric field for dipole correction = 0.000000 -0.000000 0.001667 Ry/Bohr/e siesta: 27 -117979.8454 -117979.8169 -117979.9023 0.0025 -4.9284 Dipole moment in unit cell = -0.0000 0.0000 -6.0057 D Electric field for dipole correction = 0.000000 -0.000000 0.001660 Ry/Bohr/e siesta: 28 -117979.8452 -117979.8196 -117979.9054 0.0024 -4.9307 Dipole moment in unit cell = -0.0000 0.0000 -6.0021 D Electric field for dipole correction = 0.000000 -0.000000 0.001659 Ry/Bohr/e siesta: 29 -117979.8453 -117979.8327 -117979.9188 0.0026 -4.9282 Dipole moment in unit cell = -0.0000 0.0000 -5.9918 D Electric field for dipole correction = 0.000000 -0.000000 0.001656 Ry/Bohr/e siesta: 30 -117979.8452 -117979.8333 -117979.9194 0.0022 -4.9297 Dipole moment in unit cell = -0.0000 0.0000 -5.9947 D Electric field for dipole correction = 0.000000 -0.000000 0.001657 Ry/Bohr/e siesta: 31 -117979.8452 -117979.8409 -117979.9271 0.0021 -4.9300 Dipole moment in unit cell = -0.0000 0.0000 -5.9953 D Electric field for dipole correction = 0.000000 -0.000000 0.001657 Ry/Bohr/e siesta: 32 -117979.8453 -117979.8407 -117979.9269 0.0019 -4.9301 Dipole moment in unit cell = -0.0000 0.0000 -5.9933 D Electric field for dipole correction = 0.000000 -0.000000 0.001657 Ry/Bohr/e siesta: 33 -117979.8452 -117979.8399 -117979.9260 0.0023 -4.9300 Dipole moment in unit cell = -0.0000 0.0000 -5.9920 D Electric field for dipole correction = 0.000000 -0.000000 0.001656 Ry/Bohr/e siesta: 34 -117979.8451 -117979.8364 -117979.9226 0.0019 -4.9304 Dipole moment in unit cell = -0.0000 0.0000 -6.0001 D Electric field for dipole correction = 0.000000 -0.000000 0.001658 Ry/Bohr/e siesta: 35 -117979.8449 -117979.8400 -117979.9263 0.0012 -4.9288 Dipole moment in unit cell = -0.0000 0.0000 -5.9986 D Electric field for dipole correction = 0.000000 -0.000000 0.001658 Ry/Bohr/e siesta: 36 -117979.8449 -117979.8419 -117979.9282 0.0011 -4.9289 Dipole moment in unit cell = -0.0000 0.0000 -6.0049 D Electric field for dipole correction = 0.000000 -0.000000 0.001660 Ry/Bohr/e siesta: 37 -117979.8448 -117979.8501 -117979.9365 0.0016 -4.9294 Dipole moment in unit cell = -0.0000 0.0000 -6.0060 D Electric field for dipole correction = 0.000000 -0.000000 0.001660 Ry/Bohr/e siesta: 38 -117979.8449 -117979.8507 -117979.9369 0.0014 -4.9295 Dipole moment in unit cell = -0.0000 0.0000 -6.0066 D Electric field for dipole correction = 0.000000 -0.000000 0.001660 Ry/Bohr/e siesta: 39 -117979.8449 -117979.8527 -117979.9389 0.0010 -4.9298 Dipole moment in unit cell = -0.0000 0.0000 -6.0155 D Electric field for dipole correction = 0.000000 -0.000000 0.001663 Ry/Bohr/e siesta: 40 -117979.8448 -117979.8507 -117979.9369 0.0007 -4.9305 Dipole moment in unit cell = -0.0000 0.0000 -6.0157 D Electric field for dipole correction = 0.000000 -0.000000 0.001663 Ry/Bohr/e siesta: 41 -117979.8447 -117979.8506 -117979.9369 0.0006 -4.9306 Dipole moment in unit cell = -0.0000 0.0000 -6.0213 D Electric field for dipole correction = 0.000000 -0.000000 0.001664 Ry/Bohr/e siesta: 42 -117979.8446 -117979.8506 -117979.9369 0.0005 -4.9306 Dipole moment in unit cell = -0.0000 0.0000 -6.0217 D Electric field for dipole correction = 0.000000 -0.000000 0.001664 Ry/Bohr/e siesta: 43 -117979.8447 -117979.8497 -117979.9360 0.0003 -4.9307 Dipole moment in unit cell = -0.0000 0.0000 -6.0233 D Electric field for dipole correction = 0.000000 -0.000000 0.001665 Ry/Bohr/e siesta: E_KS(eV) = -117979.8489 siesta: Atomic forces (eV/Ang): 1 0.269695 0.023910 -0.036867 2 -0.109428 0.061194 -0.036239 3 -0.056477 -0.260074 -0.009372 4 0.269820 -0.547911 -0.208943 5 0.132211 0.002008 -0.055869 6 -0.048568 -0.041731 0.083555 7 -0.093099 -0.078782 0.117706 8 0.057447 0.199167 0.070464 9 -0.300483 -0.238732 -0.553784 10 0.302923 -0.274970 0.144583 11 -0.039755 -0.372475 -0.001606 12 -0.449738 -0.077879 0.224279 13 0.182695 -0.172086 -0.067489 14 -0.096381 0.016869 -0.052915 15 -0.110145 0.108250 -0.173865 16 -0.097753 -0.042894 0.004365 17 -0.040243 0.209192 0.047509 18 0.175153 -0.419436 -0.015129 19 -0.000042 -0.002490 -0.015056 20 0.089763 -0.157365 -0.002014 21 -0.080653 0.265297 -0.197201 22 -0.141460 0.084937 0.324787 23 0.083033 0.063095 -0.033291 24 0.030330 -0.132778 -0.130186 25 -0.037460 0.038461 0.031964 26 0.021742 0.026043 0.065760 27 -0.001882 0.000536 0.049087 28 0.016005 0.074251 0.094053 29 0.004099 0.002962 0.127097 30 -0.013115 0.229862 0.043348 31 0.013898 -0.005120 0.055642 32 -0.065565 0.056872 -0.036055 33 -0.033669 -0.017633 0.070069 34 -0.020072 0.035368 -0.939957 35 0.024617 -0.013625 0.078502 36 0.134953 0.152838 -0.031288 37 0.000717 -0.017333 -0.091755 38 0.007011 0.049097 0.069203 39 0.020996 0.010395 -0.203064 40 0.060064 0.078005 0.042594 41 0.060750 0.059716 -0.004646 42 -0.034120 0.025382 0.035699 43 -0.003787 -0.037460 0.011291 44 -0.012544 -0.078251 -0.048188 45 -0.004664 -0.014748 -0.041976 46 0.242475 0.036466 0.062594 47 0.008928 0.016333 -0.025703 48 -0.136531 0.100002 -0.012689 49 0.070912 0.054653 0.793535 50 0.071586 -0.113221 0.456967 51 0.009710 -0.089763 -0.066757 52 0.002405 -0.125738 0.477862 53 -0.070907 0.051086 0.513397 54 -0.073290 -0.103721 0.399620 55 -0.018034 0.009145 0.451850 56 0.009025 -0.066915 0.740902 57 0.040161 0.084170 0.585716 58 -0.064387 0.057484 0.049072 59 -0.032003 0.076932 0.615113 60 0.061880 0.057885 0.163530 61 -0.029702 0.054292 0.149255 62 -0.103702 -0.098846 0.000068 63 0.023064 0.063687 0.126831 64 0.092780 -0.029038 -0.014060 65 0.015968 0.065506 0.124543 66 0.017660 -0.019031 0.129223 67 0.060708 -0.105513 -0.125709 68 0.022550 0.073744 -0.154307 69 -0.114485 -0.074044 -0.097901 70 -0.031741 0.089761 -0.149337 71 0.058316 -0.060226 0.015141 72 0.012797 0.005484 -0.018684 73 0.007430 -0.005077 -0.057169 74 0.013237 0.021983 -0.032341 75 -0.004491 -0.006102 -0.053736 76 -0.010566 0.014463 -0.015452 77 0.001108 -0.009093 -0.046239 78 0.002161 0.015614 0.027627 79 -0.004306 0.019076 0.001206 80 -0.008101 -0.016477 0.019247 81 0.012096 0.014565 -0.014508 82 0.010125 -0.017115 0.017580 83 -0.004693 0.012213 -0.012347 84 -0.000851 -0.009118 0.011851 85 -0.003997 0.035993 0.103445 86 -0.016412 0.039948 0.069832 87 0.001752 0.037559 0.110402 88 0.010214 0.040934 0.075390 89 0.000086 0.033458 0.114443 90 0.003187 0.035752 0.098932 91 -0.002907 -0.039017 -0.106365 92 -0.001078 -0.006860 -0.109823 93 -0.002782 -0.025876 -0.094133 94 -0.003995 -0.008032 -0.103060 95 0.004735 -0.029210 -0.105399 96 0.004562 -0.001715 -0.101644 97 -0.000992 0.023139 0.152603 98 -0.001808 0.020121 0.162458 99 0.001221 0.023139 0.152147 100 0.003896 0.021081 0.161152 101 0.000342 0.021569 0.150105 102 -0.000414 0.020703 0.157254 103 0.003178 -0.014804 0.013025 104 0.003403 -0.021221 0.014244 105 -0.002843 -0.014437 0.012462 106 -0.002251 -0.020689 0.011975 107 0.000113 -0.011306 0.017478 108 0.000047 -0.019501 0.017229 109 0.001181 -0.169455 -0.167001 110 0.002443 -0.170882 -0.171352 111 -0.000334 -0.168296 -0.167814 112 -0.000659 -0.169577 -0.173708 113 -0.001978 -0.167708 -0.168034 114 -0.002788 -0.171343 -0.170510 115 -0.002355 0.067364 -0.202263 116 -0.002321 0.072041 -0.204028 117 0.000016 0.067450 -0.200375 118 -0.000657 0.069483 -0.203550 119 0.002028 0.064850 -0.203550 120 0.001080 0.071924 -0.203907 121 -0.000539 0.067310 -0.342579 122 -0.000838 0.066350 -0.339000 123 0.000335 0.068171 -0.337184 124 0.000804 0.067340 -0.335717 125 0.000088 0.066957 -0.350035 126 0.000308 0.064856 -0.349999 127 -0.000056 -0.029942 -0.205216 128 -0.000129 -0.030594 -0.207515 129 0.000064 -0.030805 -0.210181 130 0.000062 -0.031048 -0.209707 131 -0.000000 -0.028708 -0.196894 132 -0.000013 -0.028917 -0.195939 133 -0.237601 0.555415 -0.201415 ---------------------------------------- Tot -0.018493 -0.771592 -0.902732 ---------------------------------------- Max 0.939957 Res 0.153126 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.939957 constrained Stress-tensor-Voigt (kbar): -16.43 -16.97 -6.58 0.02 -0.23 0.37 (Free)E + p*V (eV/cell) -117935.8322 Target enthalpy (eV/cell) -117979.9352 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 1.853 -0.030 1.636 1.910 1.664 -0.077 -0.144 -0.078 0.006 0.006 0.004 0.006 0.006 2 6.746 1.850 -0.028 1.643 1.897 1.644 -0.078 -0.137 -0.074 0.006 0.006 0.004 0.006 0.006 3 6.743 1.848 -0.027 1.650 1.908 1.625 -0.072 -0.138 -0.079 0.006 0.006 0.003 0.005 0.007 4 6.696 1.818 -0.014 1.737 1.657 1.717 -0.081 -0.075 -0.090 0.007 0.004 0.003 0.006 0.005 5 6.728 1.851 -0.026 1.640 1.892 1.627 -0.076 -0.135 -0.074 0.006 0.006 0.003 0.006 0.006 6 6.761 1.854 -0.031 1.633 1.911 1.657 -0.078 -0.140 -0.074 0.007 0.006 0.004 0.006 0.006 7 6.768 1.841 -0.028 1.644 1.929 1.653 -0.076 -0.145 -0.078 0.006 0.006 0.003 0.006 0.006 8 6.742 1.846 -0.026 1.646 1.897 1.642 -0.079 -0.136 -0.074 0.006 0.006 0.003 0.006 0.006 9 6.715 1.821 -0.017 1.723 1.651 1.766 -0.101 -0.076 -0.080 0.004 0.008 0.003 0.004 0.008 10 6.778 1.854 -0.032 1.675 1.916 1.636 -0.079 -0.145 -0.076 0.006 0.006 0.004 0.006 0.007 11 6.744 1.847 -0.027 1.650 1.908 1.626 -0.073 -0.138 -0.079 0.006 0.006 0.003 0.006 0.007 12 6.725 1.814 -0.016 1.743 1.680 1.732 -0.085 -0.080 -0.089 0.007 0.005 0.003 0.006 0.005 25 6.793 1.860 -0.041 1.747 1.751 1.745 -0.099 -0.107 -0.097 0.006 0.007 0.005 0.007 0.006 26 6.791 1.860 -0.040 1.744 1.754 1.744 -0.098 -0.107 -0.098 0.006 0.007 0.005 0.008 0.006 27 6.779 1.861 -0.039 1.759 1.728 1.735 -0.101 -0.102 -0.094 0.006 0.007 0.006 0.007 0.006 28 6.784 1.860 -0.039 1.746 1.733 1.751 -0.096 -0.103 -0.100 0.006 0.007 0.006 0.007 0.006 29 6.787 1.860 -0.040 1.762 1.732 1.740 -0.102 -0.103 -0.095 0.006 0.007 0.006 0.007 0.006 30 6.787 1.860 -0.040 1.748 1.736 1.751 -0.097 -0.104 -0.100 0.006 0.007 0.006 0.007 0.006 31 6.798 1.860 -0.041 1.750 1.755 1.746 -0.099 -0.108 -0.099 0.006 0.008 0.005 0.007 0.006 32 6.782 1.860 -0.039 1.742 1.737 1.749 -0.098 -0.103 -0.097 0.006 0.007 0.006 0.007 0.006 33 6.788 1.860 -0.039 1.743 1.757 1.736 -0.097 -0.107 -0.097 0.006 0.007 0.005 0.007 0.006 34 6.820 1.872 -0.049 1.798 1.675 1.793 -0.114 -0.080 -0.113 0.007 0.008 0.007 0.008 0.007 35 6.799 1.860 -0.041 1.751 1.757 1.745 -0.100 -0.109 -0.098 0.006 0.008 0.005 0.007 0.006 36 6.777 1.861 -0.039 1.744 1.728 1.746 -0.097 -0.102 -0.098 0.006 0.007 0.006 0.007 0.006 49 6.805 1.855 -0.040 1.755 1.751 1.756 -0.100 -0.105 -0.101 0.006 0.007 0.006 0.007 0.006 50 6.815 1.855 -0.041 1.767 1.751 1.760 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 51 6.830 1.856 -0.044 1.775 1.757 1.769 -0.107 -0.103 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.816 1.855 -0.041 1.768 1.750 1.760 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.815 1.855 -0.041 1.763 1.751 1.764 -0.103 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 54 6.817 1.855 -0.042 1.768 1.751 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 1.759 1.758 1.759 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.808 1.856 -0.041 1.756 1.756 1.756 -0.101 -0.107 -0.101 0.007 0.007 0.006 0.007 0.007 57 6.810 1.856 -0.041 1.757 1.754 1.759 -0.101 -0.107 -0.101 0.007 0.007 0.006 0.008 0.007 58 6.829 1.856 -0.044 1.769 1.758 1.773 -0.106 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 59 6.810 1.856 -0.041 1.756 1.757 1.758 -0.101 -0.108 -0.101 0.007 0.008 0.006 0.008 0.007 60 6.828 1.856 -0.043 1.768 1.759 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 1.765 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 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 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 77 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 78 6.830 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 79 6.817 1.855 -0.041 1.766 1.749 1.767 -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 1.767 -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 1.748 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 1.765 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 1.736 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 11.150 0.345 0.233 1.962 1.977 1.965 1.977 1.953 0.010 0.008 0.010 0.008 0.010 0.229 0.232 0.230 14 11.138 0.323 0.248 1.960 1.973 1.963 1.974 1.948 0.010 0.009 0.011 0.009 0.011 0.228 0.238 0.234 15 11.181 0.385 0.220 1.965 1.978 1.970 1.982 1.962 0.009 0.008 0.009 0.006 0.008 0.237 0.233 0.209 16 11.165 0.359 0.228 1.958 1.979 1.970 1.975 1.969 0.008 0.007 0.009 0.008 0.009 0.212 0.235 0.238 17 11.172 0.366 0.229 1.966 1.974 1.969 1.980 1.961 0.009 0.009 0.009 0.006 0.008 0.236 0.236 0.213 18 11.164 0.359 0.228 1.961 1.980 1.970 1.973 1.967 0.008 0.007 0.009 0.008 0.009 0.213 0.234 0.235 19 11.142 0.330 0.244 1.952 1.973 1.964 1.974 1.957 0.011 0.009 0.011 0.009 0.011 0.232 0.235 0.230 20 11.166 0.363 0.225 1.970 1.977 1.972 1.977 1.960 0.008 0.007 0.009 0.008 0.009 0.225 0.236 0.222 21 11.142 0.329 0.245 1.942 1.974 1.965 1.977 1.966 0.010 0.009 0.011 0.008 0.011 0.233 0.237 0.226 22 11.188 0.362 0.310 1.982 1.976 1.936 1.975 1.983 0.006 0.010 0.007 0.009 0.005 0.217 0.201 0.209 23 11.141 0.339 0.237 1.952 1.975 1.964 1.974 1.959 0.011 0.009 0.011 0.009 0.011 0.230 0.232 0.228 24 11.189 0.390 0.219 1.969 1.980 1.972 1.979 1.961 0.008 0.007 0.009 0.006 0.008 0.230 0.235 0.216 37 11.207 0.409 0.199 1.975 1.980 1.974 1.979 1.973 0.006 0.005 0.008 0.006 0.007 0.229 0.223 0.235 38 11.190 0.379 0.213 1.975 1.979 1.974 1.979 1.974 0.006 0.006 0.008 0.006 0.006 0.234 0.224 0.229 39 11.182 0.323 0.253 1.977 1.979 1.971 1.977 1.974 0.005 0.004 0.006 0.006 0.006 0.225 0.237 0.239 40 11.202 0.393 0.208 1.974 1.978 1.973 1.978 1.975 0.006 0.006 0.008 0.006 0.006 0.236 0.226 0.230 41 11.197 0.388 0.209 1.976 1.979 1.973 1.978 1.974 0.006 0.005 0.008 0.006 0.006 0.230 0.225 0.235 42 11.192 0.376 0.216 1.975 1.979 1.973 1.978 1.974 0.006 0.006 0.008 0.006 0.006 0.235 0.225 0.231 43 11.183 0.371 0.217 1.974 1.978 1.973 1.978 1.974 0.006 0.005 0.008 0.006 0.006 0.231 0.222 0.233 44 11.212 0.403 0.204 1.977 1.978 1.975 1.978 1.972 0.006 0.006 0.008 0.006 0.006 0.233 0.225 0.237 45 11.197 0.386 0.211 1.973 1.979 1.974 1.978 1.976 0.006 0.005 0.008 0.006 0.006 0.230 0.223 0.236 46 11.180 0.346 0.235 1.976 1.977 1.973 1.978 1.976 0.006 0.006 0.007 0.005 0.005 0.232 0.230 0.229 47 11.199 0.390 0.209 1.973 1.979 1.974 1.978 1.976 0.006 0.006 0.008 0.006 0.006 0.229 0.223 0.236 48 11.189 0.338 0.244 1.976 1.978 1.972 1.978 1.976 0.005 0.005 0.007 0.005 0.005 0.234 0.235 0.230 61 11.168 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 0.233 62 11.176 0.332 0.238 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.233 0.232 0.232 63 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 64 11.173 0.329 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 0.233 65 11.170 0.332 0.236 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 11.149 0.312 0.245 1.976 1.979 1.974 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.229 0.222 0.230 67 11.177 0.343 0.231 1.976 1.980 1.974 1.979 1.976 0.006 0.005 0.007 0.005 0.006 0.233 0.230 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 0.346 0.229 1.976 1.980 1.973 1.979 1.976 0.006 0.005 0.007 0.005 0.006 0.232 0.231 0.230 70 11.177 0.343 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.231 0.231 71 11.173 0.346 0.228 1.976 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.232 0.228 0.229 72 11.174 0.345 0.229 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 0.233 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 0.322 0.244 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 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 0.227 0.228 0.228 92 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 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 0.201 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 2.046 0.618 0.030 0.225 0.197 0.234 0.096 0.092 0.099 0.110 0.081 0.079 0.079 0.106 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1309 MB siesta: ============================== Begin CG move = 27 ============================== outcoor: Atomic coordinates (fractional): 0.48295394 0.42299870 0.37975697 1 1 O 0.48595590 0.92059596 0.37756323 1 2 O 0.98789241 0.17105434 0.37683325 1 3 O 1.02025569 0.66273561 0.38649832 1 4 O 0.65101837 0.17076150 0.37613578 1 5 O 0.65647615 0.67440442 0.38004780 1 6 O 0.82215896 0.42239954 0.37683338 1 7 O 0.82193773 0.91708003 0.37543249 1 8 O 0.16275083 0.44697915 0.38759940 1 9 O 0.15039668 0.91959164 0.38033504 1 10 O 0.31547308 0.17248168 0.37639760 1 11 O 0.31099150 0.66328615 0.38308343 1 12 O 0.64952395 0.34001096 0.36795386 2 13 Zn 0.65150592 0.83788956 0.36720233 2 14 Zn 0.98871661 0.33758792 0.37034262 2 15 Zn 0.99128155 0.83304156 0.36921516 2 16 Zn 0.32098720 0.33815333 0.36886283 2 17 Zn 0.31650217 0.84060574 0.36920578 2 18 Zn 0.48364690 0.08737093 0.36653976 2 19 Zn 0.49292550 0.58858771 0.36914329 2 20 Zn 0.15168516 0.08034351 0.36769651 2 21 Zn 0.13880404 0.57469477 0.35475978 2 22 Zn 0.81851537 0.08692490 0.36625366 2 23 Zn 0.81911436 0.58946570 0.37002718 2 24 Zn 0.65053878 0.33044206 0.32376584 1 25 O 0.65055122 0.82877139 0.32334906 1 26 O 0.98845323 0.33300538 0.32581394 1 27 O 0.98607117 0.82645665 0.32519507 1 28 O 0.31653384 0.33239070 0.32481682 1 29 O 0.31675903 0.82687249 0.32539703 1 30 O 0.48397516 0.08031225 0.32264523 1 31 O 0.48383334 0.58153868 0.32497603 1 32 O 0.15124236 0.07944592 0.32315161 1 33 O 0.15165970 0.58076159 0.31709651 1 34 O 0.81808391 0.08106292 0.32240480 1 35 O 0.82013240 0.58229924 0.32557805 1 36 O 0.81879415 0.41329477 0.31133665 2 37 Zn 0.81853678 0.91220059 0.31001981 2 38 Zn 0.15117152 0.40297002 0.30819216 2 39 Zn 0.15099587 0.91177593 0.30981861 2 40 Zn 0.48389180 0.41317311 0.30995692 2 41 Zn 0.48355704 0.91224710 0.30980925 2 42 Zn 0.65083078 0.16399075 0.30901491 2 43 Zn 0.65158033 0.66214056 0.30956425 2 44 Zn 0.31740483 0.16389593 0.30944666 2 45 Zn 0.32731171 0.66930769 0.30752497 2 46 Zn 0.98501651 0.16518929 0.30957529 2 47 Zn 0.97440618 0.66872131 0.30734434 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 0.17483536 0.59335953 0.40135909 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 -5.8917 D Electric field for dipole correction = 0.000000 -0.000000 0.001628 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117979.8489 -117979.7778 -117979.8641 0.0336 -4.9531 Dipole moment in unit cell = -0.0000 0.0000 -11.8174 D Electric field for dipole correction = 0.000000 -0.000000 0.003266 Ry/Bohr/e siesta: 2 -117981.0922 -117979.6343 -117979.7240 0.3019 -3.9841 Dipole moment in unit cell = -0.0000 0.0000 -6.2097 D Electric field for dipole correction = 0.000000 -0.000000 0.001716 Ry/Bohr/e siesta: 3 -117979.8509 -117979.7783 -117979.8491 0.0318 -4.9192 Dipole moment in unit cell = -0.0000 0.0000 -6.0368 D Electric field for dipole correction = 0.000000 -0.000000 0.001669 Ry/Bohr/e siesta: 4 -117979.8469 -117979.7789 -117979.8635 0.0324 -4.9387 Dipole moment in unit cell = -0.0000 0.0000 -6.0628 D Electric field for dipole correction = 0.000000 -0.000000 0.001676 Ry/Bohr/e siesta: 5 -117979.8470 -117979.7800 -117979.8671 0.0317 -4.9356 Dipole moment in unit cell = -0.0000 0.0000 -6.0541 D Electric field for dipole correction = 0.000000 -0.000000 0.001673 Ry/Bohr/e siesta: 6 -117979.8467 -117979.7872 -117979.8738 0.0283 -4.9348 Dipole moment in unit cell = -0.0000 0.0000 -6.0831 D Electric field for dipole correction = 0.000000 -0.000000 0.001681 Ry/Bohr/e siesta: 7 -117979.8471 -117979.8017 -117979.8882 0.0211 -4.9282 Dipole moment in unit cell = -0.0000 0.0000 -6.1035 D Electric field for dipole correction = 0.000000 -0.000000 0.001687 Ry/Bohr/e siesta: 8 -117979.8478 -117979.8140 -117979.8997 0.0150 -4.9235 Dipole moment in unit cell = -0.0000 0.0000 -6.0533 D Electric field for dipole correction = 0.000000 -0.000000 0.001673 Ry/Bohr/e siesta: 9 -117979.8476 -117979.8288 -117979.9140 0.0082 -4.9285 Dipole moment in unit cell = -0.0000 0.0000 -6.0269 D Electric field for dipole correction = 0.000000 -0.000000 0.001666 Ry/Bohr/e siesta: 10 -117979.8474 -117979.8342 -117979.9198 0.0058 -4.9319 Dipole moment in unit cell = -0.0000 0.0000 -6.0140 D Electric field for dipole correction = 0.000000 -0.000000 0.001662 Ry/Bohr/e siesta: 11 -117979.8472 -117979.8381 -117979.9241 0.0039 -4.9337 Dipole moment in unit cell = -0.0000 0.0000 -6.0127 D Electric field for dipole correction = 0.000000 -0.000000 0.001662 Ry/Bohr/e siesta: 12 -117979.8470 -117979.8405 -117979.9267 0.0028 -4.9338 Dipole moment in unit cell = -0.0000 0.0000 -6.0140 D Electric field for dipole correction = 0.000000 -0.000000 0.001662 Ry/Bohr/e siesta: 13 -117979.8470 -117979.8430 -117979.9292 0.0020 -4.9335 Dipole moment in unit cell = -0.0000 0.0000 -6.0308 D Electric field for dipole correction = 0.000000 -0.000000 0.001667 Ry/Bohr/e siesta: 14 -117979.8469 -117979.8452 -117979.9315 0.0011 -4.9316 Dipole moment in unit cell = -0.0000 0.0000 -6.0270 D Electric field for dipole correction = 0.000000 -0.000000 0.001666 Ry/Bohr/e siesta: 15 -117979.8468 -117979.8457 -117979.9319 0.0009 -4.9321 Dipole moment in unit cell = -0.0000 0.0000 -6.0394 D Electric field for dipole correction = 0.000000 -0.000000 0.001669 Ry/Bohr/e siesta: 16 -117979.8468 -117979.8460 -117979.9322 0.0006 -4.9311 Dipole moment in unit cell = -0.0000 0.0000 -6.0357 D Electric field for dipole correction = 0.000000 -0.000000 0.001668 Ry/Bohr/e siesta: 17 -117979.8468 -117979.8463 -117979.9324 0.0004 -4.9317 Dipole moment in unit cell = -0.0000 0.0000 -6.0324 D Electric field for dipole correction = 0.000000 -0.000000 0.001667 Ry/Bohr/e siesta: E_KS(eV) = -117979.8464 siesta: Atomic forces (eV/Ang): 1 0.258285 0.011344 -0.045209 2 -0.085592 0.061270 -0.050531 3 -0.045741 -0.251968 -0.016964 4 0.276467 -0.539064 -0.234459 5 0.124471 0.000021 -0.070693 6 -0.045283 -0.024478 0.052831 7 -0.076193 -0.090222 0.110388 8 0.053284 0.178702 0.060288 9 -0.279139 -0.237674 -0.558924 10 0.289203 -0.240216 0.106611 11 -0.042993 -0.343480 -0.023361 12 -0.412774 -0.076813 0.211486 13 0.190137 -0.176539 -0.067631 14 -0.080432 0.016219 -0.010870 15 -0.121489 0.073378 -0.166016 16 -0.090333 -0.041377 0.033534 17 -0.027475 0.130771 0.058585 18 0.172204 -0.394504 -0.012455 19 -0.007581 0.010769 -0.006487 20 0.149475 -0.186060 -0.002466 21 -0.074044 0.215678 -0.152976 22 -0.149186 0.089500 0.082357 23 0.082884 0.055826 -0.028332 24 -0.007220 -0.135129 -0.121840 25 -0.035199 0.035591 0.033523 26 0.020600 0.031867 0.069008 27 -0.019352 -0.002092 0.063748 28 0.013282 0.076764 0.102042 29 0.023832 -0.001351 0.139241 30 -0.011099 0.219442 0.039108 31 0.012214 -0.002406 0.055511 32 -0.069794 0.053410 -0.033622 33 -0.031431 -0.013863 0.070289 34 -0.026881 0.018572 -0.670653 35 0.024312 -0.012308 0.075687 36 0.127278 0.142449 -0.027983 37 0.002787 -0.011304 -0.061365 38 0.010366 0.044722 0.067498 39 0.022124 0.036098 -0.194973 40 0.051637 0.076696 0.044512 41 0.053271 0.057576 0.002215 42 -0.028465 0.023534 0.034105 43 -0.004482 -0.030022 0.021314 44 -0.013135 -0.067686 -0.023874 45 -0.005365 -0.007944 -0.020367 46 0.212569 0.050732 0.061252 47 0.008829 0.016881 -0.019045 48 -0.112635 0.102659 0.006451 49 0.070434 0.054278 0.790038 50 0.070551 -0.112215 0.454620 51 0.009091 -0.093191 -0.093949 52 0.003236 -0.123724 0.476755 53 -0.069849 0.051014 0.511984 54 -0.073073 -0.102951 0.401217 55 -0.018036 0.009465 0.448783 56 0.009517 -0.067626 0.735922 57 0.039984 0.084202 0.584721 58 -0.069000 0.058991 0.033336 59 -0.031768 0.076417 0.610636 60 0.066846 0.059944 0.159476 61 -0.029087 0.053018 0.145838 62 -0.100669 -0.096764 -0.004491 63 0.023680 0.061468 0.123125 64 0.088988 -0.028609 -0.017409 65 0.014768 0.063552 0.120927 66 0.018329 -0.016978 0.132974 67 0.060163 -0.102871 -0.128665 68 0.022217 0.071010 -0.155374 69 -0.112051 -0.073949 -0.101925 70 -0.031087 0.087791 -0.149905 71 0.056353 -0.059999 0.011447 72 0.012421 0.007378 -0.021202 73 0.007285 -0.004887 -0.055654 74 0.012636 0.021474 -0.030989 75 -0.004467 -0.005797 -0.051921 76 -0.009881 0.014214 -0.014718 77 0.001247 -0.008797 -0.044678 78 0.002105 0.015319 0.027871 79 -0.004026 0.018698 0.002535 80 -0.008058 -0.016094 0.019623 81 0.011591 0.014500 -0.013035 82 0.010020 -0.016779 0.018244 83 -0.004478 0.012166 -0.010456 84 -0.000812 -0.009340 0.013330 85 -0.003964 0.035909 0.102825 86 -0.016020 0.040014 0.069972 87 0.001656 0.037567 0.109489 88 0.010002 0.041007 0.075685 89 0.000162 0.033311 0.113580 90 0.003014 0.035713 0.098200 91 -0.002867 -0.038626 -0.106472 92 -0.000996 -0.007150 -0.110004 93 -0.002650 -0.025780 -0.094760 94 -0.003760 -0.008143 -0.103356 95 0.004559 -0.028943 -0.105718 96 0.004246 -0.001950 -0.101925 97 -0.000972 0.023156 0.152655 98 -0.001755 0.020087 0.162342 99 0.001207 0.023168 0.152228 100 0.003802 0.021032 0.161116 101 0.000307 0.021617 0.150211 102 -0.000379 0.020685 0.157309 103 0.003141 -0.014894 0.013160 104 0.003344 -0.021306 0.014334 105 -0.002815 -0.014554 0.012568 106 -0.002182 -0.020765 0.012070 107 0.000117 -0.011429 0.017517 108 0.000055 -0.019530 0.017230 109 0.001166 -0.169520 -0.167186 110 0.002400 -0.170905 -0.171462 111 -0.000335 -0.168372 -0.167973 112 -0.000636 -0.169593 -0.173748 113 -0.001961 -0.167769 -0.168202 114 -0.002776 -0.171357 -0.170658 115 -0.002337 0.067424 -0.202344 116 -0.002293 0.072189 -0.204051 117 -0.000001 0.067508 -0.200490 118 -0.000661 0.069628 -0.203622 119 0.002015 0.064917 -0.203622 120 0.001055 0.072049 -0.203907 121 -0.000536 0.067476 -0.342200 122 -0.000819 0.066454 -0.338624 123 0.000335 0.068318 -0.336802 124 0.000817 0.067442 -0.335351 125 0.000078 0.067127 -0.349670 126 0.000289 0.064957 -0.349648 127 -0.000057 -0.030006 -0.205700 128 -0.000128 -0.030666 -0.207998 129 0.000064 -0.030868 -0.210665 130 0.000063 -0.031119 -0.210190 131 0.000001 -0.028775 -0.197380 132 -0.000014 -0.028993 -0.196423 133 -0.313597 0.524835 -0.221687 ---------------------------------------- Tot 0.000693 -0.879128 -0.859833 ---------------------------------------- Max 0.790038 Res 0.146610 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.670653 constrained Stress-tensor-Voigt (kbar): -16.35 -16.83 -6.44 0.01 -0.22 0.38 (Free)E + p*V (eV/cell) -117936.2347 Target enthalpy (eV/cell) -117979.9326 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 1.854 -0.030 1.636 1.910 1.664 -0.077 -0.144 -0.078 0.006 0.006 0.004 0.006 0.006 2 6.745 1.851 -0.028 1.643 1.897 1.644 -0.078 -0.137 -0.074 0.006 0.006 0.004 0.006 0.006 3 6.742 1.848 -0.027 1.650 1.908 1.625 -0.072 -0.138 -0.078 0.006 0.006 0.003 0.005 0.007 4 6.694 1.818 -0.014 1.737 1.655 1.717 -0.081 -0.075 -0.089 0.007 0.004 0.003 0.006 0.005 5 6.727 1.851 -0.026 1.640 1.891 1.627 -0.076 -0.135 -0.074 0.006 0.006 0.004 0.006 0.006 6 6.759 1.854 -0.031 1.632 1.911 1.657 -0.078 -0.140 -0.074 0.007 0.006 0.004 0.006 0.006 7 6.768 1.842 -0.028 1.643 1.928 1.653 -0.076 -0.145 -0.078 0.006 0.006 0.003 0.006 0.006 8 6.741 1.846 -0.026 1.646 1.895 1.641 -0.079 -0.136 -0.074 0.006 0.006 0.003 0.006 0.006 9 6.713 1.821 -0.017 1.723 1.650 1.765 -0.101 -0.076 -0.080 0.004 0.008 0.003 0.004 0.008 10 6.776 1.854 -0.032 1.674 1.914 1.634 -0.079 -0.145 -0.076 0.006 0.006 0.004 0.006 0.007 11 6.742 1.848 -0.027 1.650 1.906 1.626 -0.073 -0.137 -0.078 0.006 0.006 0.003 0.006 0.007 12 6.727 1.815 -0.017 1.744 1.680 1.734 -0.085 -0.080 -0.089 0.007 0.005 0.003 0.006 0.005 25 6.793 1.860 -0.040 1.747 1.751 1.744 -0.099 -0.107 -0.097 0.006 0.007 0.005 0.007 0.006 26 6.791 1.860 -0.040 1.744 1.754 1.744 -0.098 -0.107 -0.098 0.006 0.007 0.005 0.008 0.006 27 6.779 1.861 -0.039 1.759 1.727 1.735 -0.101 -0.102 -0.094 0.006 0.007 0.006 0.007 0.006 28 6.784 1.860 -0.039 1.746 1.732 1.751 -0.097 -0.103 -0.100 0.006 0.007 0.006 0.007 0.006 29 6.787 1.860 -0.040 1.762 1.732 1.740 -0.102 -0.103 -0.095 0.006 0.007 0.006 0.007 0.006 30 6.787 1.860 -0.040 1.748 1.736 1.751 -0.097 -0.104 -0.100 0.006 0.007 0.006 0.007 0.006 31 6.798 1.860 -0.041 1.750 1.755 1.746 -0.099 -0.108 -0.099 0.006 0.008 0.005 0.007 0.006 32 6.782 1.860 -0.039 1.742 1.737 1.749 -0.098 -0.103 -0.097 0.006 0.007 0.006 0.007 0.006 33 6.788 1.860 -0.039 1.743 1.756 1.737 -0.097 -0.107 -0.097 0.006 0.007 0.005 0.007 0.006 34 6.817 1.872 -0.049 1.797 1.673 1.792 -0.114 -0.080 -0.112 0.007 0.008 0.007 0.008 0.007 35 6.799 1.860 -0.042 1.751 1.757 1.745 -0.100 -0.109 -0.098 0.006 0.008 0.005 0.007 0.006 36 6.776 1.861 -0.039 1.744 1.728 1.746 -0.097 -0.101 -0.098 0.006 0.007 0.006 0.007 0.006 49 6.805 1.855 -0.040 1.756 1.751 1.756 -0.100 -0.105 -0.101 0.007 0.007 0.006 0.007 0.006 50 6.815 1.855 -0.041 1.767 1.751 1.760 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 51 6.831 1.856 -0.044 1.775 1.757 1.769 -0.107 -0.103 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.816 1.855 -0.041 1.768 1.750 1.760 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.815 1.855 -0.041 1.763 1.751 1.764 -0.103 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 54 6.817 1.855 -0.042 1.768 1.751 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 1.759 1.758 1.760 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.809 1.856 -0.041 1.757 1.756 1.756 -0.101 -0.107 -0.101 0.007 0.007 0.006 0.007 0.007 57 6.810 1.856 -0.041 1.757 1.754 1.759 -0.101 -0.107 -0.101 0.007 0.007 0.006 0.008 0.007 58 6.830 1.856 -0.044 1.769 1.759 1.773 -0.106 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 59 6.811 1.856 -0.041 1.756 1.757 1.758 -0.101 -0.108 -0.101 0.007 0.008 0.006 0.008 0.007 60 6.828 1.856 -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 1.765 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 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 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 77 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 78 6.830 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 79 6.817 1.855 -0.041 1.766 1.749 1.767 -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 1.767 -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 1.748 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 1.748 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 1.765 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 1.736 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 11.150 0.346 0.232 1.962 1.977 1.965 1.977 1.953 0.010 0.008 0.010 0.008 0.010 0.229 0.232 0.230 14 11.140 0.324 0.247 1.960 1.973 1.963 1.974 1.949 0.010 0.009 0.011 0.009 0.011 0.228 0.238 0.234 15 11.182 0.386 0.219 1.965 1.978 1.970 1.982 1.962 0.009 0.008 0.009 0.006 0.008 0.237 0.233 0.209 16 11.167 0.361 0.227 1.958 1.979 1.970 1.975 1.969 0.008 0.007 0.009 0.008 0.009 0.212 0.235 0.239 17 11.174 0.368 0.229 1.966 1.974 1.970 1.980 1.962 0.009 0.009 0.009 0.006 0.008 0.236 0.237 0.213 18 11.164 0.359 0.229 1.961 1.980 1.970 1.973 1.967 0.008 0.007 0.009 0.008 0.009 0.213 0.234 0.236 19 11.143 0.331 0.244 1.952 1.973 1.964 1.974 1.958 0.011 0.009 0.011 0.009 0.011 0.232 0.235 0.230 20 11.166 0.362 0.225 1.970 1.977 1.972 1.977 1.960 0.008 0.007 0.009 0.008 0.009 0.225 0.236 0.222 21 11.143 0.330 0.244 1.942 1.974 1.965 1.977 1.966 0.010 0.009 0.011 0.008 0.011 0.233 0.237 0.227 22 11.192 0.365 0.308 1.982 1.976 1.937 1.975 1.983 0.006 0.010 0.007 0.009 0.005 0.217 0.202 0.209 23 11.141 0.339 0.237 1.952 1.975 1.964 1.974 1.959 0.011 0.009 0.011 0.009 0.011 0.230 0.232 0.228 24 11.190 0.391 0.218 1.970 1.980 1.972 1.979 1.961 0.008 0.007 0.009 0.006 0.008 0.230 0.235 0.216 37 11.208 0.410 0.199 1.975 1.980 1.974 1.979 1.974 0.006 0.005 0.008 0.006 0.007 0.229 0.223 0.235 38 11.190 0.379 0.213 1.975 1.979 1.974 1.979 1.974 0.006 0.006 0.008 0.006 0.006 0.234 0.224 0.229 39 11.182 0.322 0.254 1.977 1.978 1.971 1.977 1.974 0.005 0.004 0.006 0.006 0.006 0.225 0.237 0.239 40 11.202 0.393 0.208 1.974 1.978 1.973 1.978 1.975 0.006 0.006 0.008 0.006 0.006 0.236 0.226 0.230 41 11.197 0.389 0.209 1.976 1.979 1.973 1.978 1.974 0.006 0.005 0.008 0.006 0.006 0.230 0.225 0.235 42 11.192 0.376 0.216 1.975 1.979 1.973 1.978 1.974 0.006 0.006 0.008 0.006 0.006 0.235 0.225 0.231 43 11.183 0.371 0.217 1.974 1.978 1.973 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.231 0.222 0.233 44 11.212 0.402 0.204 1.977 1.978 1.975 1.978 1.972 0.006 0.006 0.008 0.006 0.006 0.233 0.225 0.237 45 11.197 0.386 0.211 1.973 1.979 1.974 1.978 1.976 0.006 0.005 0.008 0.006 0.006 0.230 0.223 0.236 46 11.181 0.346 0.235 1.976 1.977 1.973 1.978 1.976 0.006 0.006 0.007 0.005 0.005 0.232 0.230 0.229 47 11.199 0.390 0.209 1.973 1.979 1.974 1.978 1.976 0.006 0.006 0.008 0.006 0.006 0.229 0.223 0.236 48 11.188 0.337 0.244 1.976 1.978 1.972 1.978 1.976 0.005 0.005 0.007 0.005 0.005 0.234 0.235 0.230 61 11.168 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 0.233 62 11.176 0.331 0.238 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.233 0.232 0.232 63 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 64 11.173 0.329 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 0.233 65 11.170 0.332 0.236 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 11.149 0.312 0.245 1.976 1.979 1.974 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.229 0.222 0.230 67 11.177 0.343 0.231 1.976 1.980 1.974 1.979 1.976 0.006 0.005 0.007 0.005 0.006 0.232 0.230 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 0.346 0.229 1.976 1.980 1.973 1.979 1.976 0.006 0.005 0.007 0.005 0.006 0.232 0.231 0.230 70 11.177 0.343 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.231 0.231 71 11.173 0.346 0.228 1.976 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.232 0.228 0.229 72 11.174 0.345 0.229 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 0.006 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 0.322 0.244 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 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 0.227 0.228 0.228 92 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 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 0.228 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 0.201 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 2.044 0.618 0.030 0.225 0.196 0.234 0.096 0.092 0.098 0.110 0.081 0.079 0.079 0.106 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 8. Mean atomic displacement = 0.0375 * Maximum dynamic memory allocated = 1315 MB siesta: ============================== Begin CG move = 28 ============================== outcoor: Atomic coordinates (fractional): 0.48627494 0.42210842 0.37941142 1 1 O 0.48616143 0.92162566 0.37714160 1 2 O 0.98785816 0.16817438 0.37667978 1 3 O 1.02188044 0.65745680 0.38531698 1 4 O 0.65241396 0.17043889 0.37574189 1 5 O 0.65623923 0.67481328 0.37987700 1 6 O 0.82177098 0.42109740 0.37707379 1 7 O 0.82264227 0.91825774 0.37535602 1 8 O 0.15974393 0.44404390 0.38560357 1 9 O 0.15362170 0.91766252 0.38024113 1 10 O 0.31458239 0.16901909 0.37610556 1 11 O 0.30697210 0.66205437 0.38358610 1 12 O 0.65245790 0.33782248 0.36774336 2 13 Zn 0.65111539 0.83817789 0.36736731 2 14 Zn 0.98653365 0.33738313 0.36990907 2 15 Zn 0.99035004 0.83339325 0.36947100 2 16 Zn 0.32139321 0.33818616 0.36912665 2 17 Zn 0.31892133 0.83806974 0.36916016 2 18 Zn 0.48333225 0.08784534 0.36666694 2 19 Zn 0.49631799 0.58593478 0.36913981 2 20 Zn 0.15099702 0.08170600 0.36761729 2 21 Zn 0.13573615 0.57584847 0.35445376 2 22 Zn 0.81956334 0.08709329 0.36634469 2 23 Zn 0.81786348 0.58759603 0.36974452 2 24 Zn 0.65020384 0.33078863 0.32386290 1 25 O 0.65080407 0.82939814 0.32357959 1 26 O 0.98768374 0.33304516 0.32606779 1 27 O 0.98624563 0.82738849 0.32558900 1 28 O 0.31746857 0.33235634 0.32533052 1 29 O 0.31665287 0.82909658 0.32542343 1 30 O 0.48406318 0.08040397 0.32280059 1 31 O 0.48253852 0.58201721 0.32487686 1 32 O 0.15087540 0.07946345 0.32334926 1 33 O 0.15181238 0.58080725 0.31631438 1 34 O 0.81842270 0.08095374 0.32258668 1 35 O 0.82160700 0.58361279 0.32553777 1 36 O 0.81878294 0.41348377 0.31141694 2 37 Zn 0.81879306 0.91256238 0.31023360 2 38 Zn 0.15165150 0.40376723 0.30799823 2 39 Zn 0.15123629 0.91261253 0.30995653 2 40 Zn 0.48438962 0.41374798 0.30999931 2 41 Zn 0.48348698 0.91259564 0.30988055 2 42 Zn 0.65080793 0.16376459 0.30919232 2 43 Zn 0.65126594 0.66162574 0.30972747 2 44 Zn 0.31731874 0.16401158 0.30960697 2 45 Zn 0.32886491 0.67039428 0.30765609 2 46 Zn 0.98512152 0.16545933 0.30960174 2 47 Zn 0.97386662 0.67025774 0.30747447 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 0.16836079 0.59741568 0.40020511 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 -6.4233 D Electric field for dipole correction = 0.000000 -0.000000 0.001775 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117979.9971 -117980.3453 -117980.4315 0.2165 -4.8125 Dipole moment in unit cell = 0.0000 -0.0000 3.0349 D Electric field for dipole correction = -0.000000 0.000000 -0.000839 Ry/Bohr/e siesta: 2 -117993.8027 -117978.5604 -117978.6518 0.8689 -4.0094 Dipole moment in unit cell = -0.0000 0.0000 -5.8996 D Electric field for dipole correction = 0.000000 -0.000000 0.001631 Ry/Bohr/e siesta: 3 -117979.9511 -117980.3113 -117980.3708 0.0988 -4.8992 Dipole moment in unit cell = -0.0000 0.0000 -5.8885 D Electric field for dipole correction = 0.000000 -0.000000 0.001628 Ry/Bohr/e siesta: 4 -117979.9478 -117980.3071 -117980.3931 0.0976 -4.9024 Dipole moment in unit cell = -0.0000 0.0000 -5.9008 D Electric field for dipole correction = 0.000000 -0.000000 0.001631 Ry/Bohr/e siesta: 5 -117979.9262 -117980.2800 -117980.3662 0.0900 -4.9129 Dipole moment in unit cell = -0.0000 0.0000 -5.8793 D Electric field for dipole correction = 0.000000 -0.000000 0.001625 Ry/Bohr/e siesta: 6 -117979.9146 -117980.2394 -117980.3255 0.0791 -4.9232 Dipole moment in unit cell = -0.0000 0.0000 -5.9539 D Electric field for dipole correction = 0.000000 -0.000000 0.001646 Ry/Bohr/e siesta: 7 -117979.8996 -117980.1573 -117980.2440 0.0582 -4.9244 Dipole moment in unit cell = -0.0000 0.0000 -5.8866 D Electric field for dipole correction = 0.000000 -0.000000 0.001627 Ry/Bohr/e siesta: 8 -117979.9038 -117980.0802 -117980.1652 0.0540 -4.9337 Dipole moment in unit cell = -0.0000 0.0000 -5.9868 D Electric field for dipole correction = 0.000000 -0.000000 0.001655 Ry/Bohr/e siesta: 9 -117979.8984 -117980.0214 -117980.1069 0.0417 -4.9194 Dipole moment in unit cell = -0.0000 0.0000 -5.9164 D Electric field for dipole correction = 0.000000 -0.000000 0.001635 Ry/Bohr/e siesta: 10 -117979.8990 -117979.9780 -117980.0664 0.0243 -4.9282 Dipole moment in unit cell = -0.0000 0.0000 -5.9657 D Electric field for dipole correction = 0.000000 -0.000000 0.001649 Ry/Bohr/e siesta: 11 -117979.8980 -117979.9639 -117980.0526 0.0406 -4.9211 Dipole moment in unit cell = -0.0000 0.0000 -5.9744 D Electric field for dipole correction = 0.000000 -0.000000 0.001651 Ry/Bohr/e siesta: 12 -117979.8943 -117979.9108 -117980.0005 0.0295 -4.9212 Dipole moment in unit cell = -0.0000 0.0000 -5.9898 D Electric field for dipole correction = 0.000000 -0.000000 0.001656 Ry/Bohr/e siesta: 13 -117979.8943 -117979.8985 -117979.9870 0.0337 -4.9187 Dipole moment in unit cell = -0.0000 0.0000 -5.9974 D Electric field for dipole correction = 0.000000 -0.000000 0.001658 Ry/Bohr/e siesta: 14 -117979.8934 -117979.8883 -117979.9763 0.0404 -4.9181 Dipole moment in unit cell = -0.0000 0.0000 -5.9785 D Electric field for dipole correction = 0.000000 -0.000000 0.001652 Ry/Bohr/e siesta: 15 -117979.8911 -117979.8767 -117979.9640 0.0307 -4.9200 Dipole moment in unit cell = -0.0000 0.0000 -5.9605 D Electric field for dipole correction = 0.000000 -0.000000 0.001647 Ry/Bohr/e siesta: 16 -117979.8897 -117979.8761 -117979.9636 0.0149 -4.9204 Dipole moment in unit cell = -0.0000 0.0000 -5.9506 D Electric field for dipole correction = 0.000000 -0.000000 0.001645 Ry/Bohr/e siesta: 17 -117979.8894 -117979.8768 -117979.9645 0.0166 -4.9217 Dipole moment in unit cell = -0.0000 0.0000 -5.9507 D Electric field for dipole correction = 0.000000 -0.000000 0.001645 Ry/Bohr/e siesta: 18 -117979.8897 -117979.8687 -117979.9564 0.0218 -4.9229 Dipole moment in unit cell = -0.0000 0.0000 -5.9475 D Electric field for dipole correction = 0.000000 -0.000000 0.001644 Ry/Bohr/e siesta: 19 -117979.8896 -117979.8661 -117979.9531 0.0183 -4.9234 Dipole moment in unit cell = -0.0000 0.0000 -5.9472 D Electric field for dipole correction = 0.000000 -0.000000 0.001644 Ry/Bohr/e siesta: 20 -117979.8894 -117979.8660 -117979.9531 0.0183 -4.9231 Dipole moment in unit cell = -0.0000 0.0000 -5.9465 D Electric field for dipole correction = 0.000000 -0.000000 0.001644 Ry/Bohr/e siesta: 21 -117979.8888 -117979.8760 -117979.9632 0.0135 -4.9210 Dipole moment in unit cell = -0.0000 0.0000 -5.9487 D Electric field for dipole correction = 0.000000 -0.000000 0.001644 Ry/Bohr/e siesta: 22 -117979.8886 -117979.8761 -117979.9633 0.0091 -4.9205 Dipole moment in unit cell = -0.0000 0.0000 -5.9540 D Electric field for dipole correction = 0.000000 -0.000000 0.001646 Ry/Bohr/e siesta: 23 -117979.8886 -117979.8762 -117979.9635 0.0052 -4.9195 Dipole moment in unit cell = -0.0000 0.0000 -5.9476 D Electric field for dipole correction = 0.000000 -0.000000 0.001644 Ry/Bohr/e siesta: 24 -117979.8883 -117979.8781 -117979.9655 0.0022 -4.9199 Dipole moment in unit cell = -0.0000 0.0000 -5.9429 D Electric field for dipole correction = 0.000000 -0.000000 0.001643 Ry/Bohr/e siesta: 25 -117979.8883 -117979.8827 -117979.9703 0.0017 -4.9202 Dipole moment in unit cell = -0.0000 0.0000 -5.9462 D Electric field for dipole correction = 0.000000 -0.000000 0.001644 Ry/Bohr/e siesta: 26 -117979.8883 -117979.8855 -117979.9732 0.0015 -4.9197 Dipole moment in unit cell = -0.0000 0.0000 -5.9426 D Electric field for dipole correction = 0.000000 -0.000000 0.001643 Ry/Bohr/e siesta: 27 -117979.8882 -117979.8847 -117979.9724 0.0031 -4.9203 Dipole moment in unit cell = -0.0000 0.0000 -5.9418 D Electric field for dipole correction = 0.000000 -0.000000 0.001642 Ry/Bohr/e siesta: 28 -117979.8880 -117979.8847 -117979.9724 0.0008 -4.9206 Dipole moment in unit cell = -0.0000 0.0000 -5.9424 D Electric field for dipole correction = 0.000000 -0.000000 0.001642 Ry/Bohr/e siesta: 29 -117979.8881 -117979.8848 -117979.9726 0.0008 -4.9206 Dipole moment in unit cell = -0.0000 0.0000 -5.9427 D Electric field for dipole correction = 0.000000 -0.000000 0.001643 Ry/Bohr/e siesta: 30 -117979.8881 -117979.8856 -117979.9734 0.0006 -4.9205 Dipole moment in unit cell = -0.0000 0.0000 -5.9433 D Electric field for dipole correction = 0.000000 -0.000000 0.001643 Ry/Bohr/e siesta: 31 -117979.8881 -117979.8852 -117979.9731 0.0006 -4.9205 Dipole moment in unit cell = -0.0000 0.0000 -5.9433 D Electric field for dipole correction = 0.000000 -0.000000 0.001643 Ry/Bohr/e siesta: 32 -117979.8881 -117979.8853 -117979.9731 0.0005 -4.9205 Dipole moment in unit cell = -0.0000 0.0000 -5.9451 D Electric field for dipole correction = 0.000000 -0.000000 0.001643 Ry/Bohr/e siesta: 33 -117979.8881 -117979.8859 -117979.9737 0.0005 -4.9202 Dipole moment in unit cell = -0.0000 0.0000 -5.9453 D Electric field for dipole correction = 0.000000 -0.000000 0.001643 Ry/Bohr/e siesta: E_KS(eV) = -117979.8860 siesta: Atomic forces (eV/Ang): 1 0.033214 -0.257150 0.003237 2 -0.073302 -0.093724 0.032966 3 -0.156300 0.424154 0.051769 4 -1.239299 0.573669 -0.427582 5 -0.047731 -0.195431 0.053247 6 0.116584 -0.065148 0.136806 7 -0.153661 0.141899 0.212560 8 -0.112529 0.001455 0.130099 9 -0.091314 0.562803 -0.065387 10 -0.084197 -0.052610 -0.002620 11 0.172858 0.423319 0.100846 12 0.542143 0.204118 -0.165207 13 -0.231817 0.181254 -0.017406 14 0.132180 0.066500 -0.069547 15 0.149970 -0.288304 -0.021851 16 0.155827 0.130753 -0.024008 17 -0.001923 -0.110174 0.142744 18 -0.106291 -0.150646 0.022739 19 0.182568 -0.041195 -0.034398 20 -0.458770 0.304690 -0.002600 21 0.018442 -0.528774 -0.119644 22 -0.021045 -0.180031 -1.206553 23 -0.109388 -0.050587 -0.101767 24 -0.026814 0.126283 -0.053770 25 0.064913 0.021286 -0.064913 26 -0.013928 -0.093128 -0.022368 27 0.124269 0.041238 -0.192426 28 0.049832 0.025612 0.034746 29 -0.137917 0.038171 -0.065534 30 0.033244 -0.073322 0.010013 31 0.000804 0.027683 0.003132 32 0.155139 0.003451 0.073549 33 -0.015470 0.076494 -0.009990 34 -0.031385 0.150410 -0.178711 35 0.002482 0.062455 -0.008513 36 -0.048209 -0.011569 0.061709 37 -0.000119 -0.006558 -0.145079 38 -0.041585 -0.030113 0.068019 39 0.009968 -0.248635 0.033009 40 -0.045944 -0.066519 -0.004332 41 -0.101754 -0.065925 -0.002554 42 0.069996 0.008279 0.010274 43 0.027254 -0.010391 -0.036950 44 0.036736 0.148881 -0.089261 45 0.009439 0.031395 -0.049582 46 -0.161798 0.068089 -0.061013 47 -0.025513 0.036865 -0.030401 48 0.101291 0.089934 -0.191488 49 0.069573 0.055196 0.818838 50 0.074973 -0.111175 0.515789 51 0.009643 -0.131776 -0.184857 52 -0.001266 -0.111893 0.525193 53 -0.069859 0.051818 0.534521 54 -0.070336 -0.099083 0.426943 55 -0.015424 0.009853 0.491015 56 0.007294 -0.073966 0.786428 57 0.044751 0.089464 0.605304 58 -0.097189 0.083068 0.056370 59 -0.039458 0.077736 0.654672 60 0.096153 0.082059 0.176988 61 -0.037863 0.047826 0.152884 62 -0.086627 -0.083921 0.005468 63 0.028067 0.064550 0.129778 64 0.075830 -0.016165 -0.015912 65 0.018788 0.059942 0.118354 66 0.018867 0.013445 0.178493 67 0.068135 -0.110077 -0.131326 68 0.019157 0.055838 -0.148359 69 -0.118799 -0.074681 -0.106243 70 -0.032830 0.076879 -0.144328 71 0.056563 -0.069215 0.016521 72 0.017660 0.007736 -0.007608 73 0.008459 -0.003561 -0.057657 74 0.011466 0.019217 -0.036184 75 -0.005324 -0.005323 -0.053932 76 -0.008429 0.011775 -0.020415 77 0.000649 -0.006979 -0.045448 78 0.001874 0.011167 0.025142 79 -0.004527 0.018748 0.003768 80 -0.008196 -0.012679 0.014409 81 0.012287 0.014073 -0.011000 82 0.010632 -0.013686 0.011426 83 -0.004530 0.012303 -0.012066 84 -0.001179 -0.008781 0.011839 85 -0.004198 0.034931 0.102534 86 -0.016403 0.040683 0.074792 87 0.001971 0.036732 0.110271 88 0.010456 0.041099 0.080610 89 0.000189 0.033550 0.115782 90 0.002913 0.034292 0.100326 91 -0.002638 -0.036638 -0.106902 92 -0.001385 -0.009001 -0.108759 93 -0.003825 -0.023721 -0.093825 94 -0.002250 -0.009131 -0.101666 95 0.005557 -0.026950 -0.104804 96 0.003134 -0.002791 -0.100873 97 -0.001017 0.023302 0.152595 98 -0.001863 0.020058 0.161364 99 0.001269 0.023399 0.152192 100 0.003888 0.020917 0.160013 101 0.000350 0.021527 0.149925 102 -0.000349 0.020954 0.156283 103 0.003358 -0.015205 0.012434 104 0.003145 -0.020831 0.013754 105 -0.002964 -0.014863 0.011756 106 -0.002005 -0.020346 0.011593 107 0.000072 -0.011777 0.017212 108 0.000115 -0.018954 0.016291 109 0.001188 -0.169775 -0.167119 110 0.002420 -0.170835 -0.170941 111 -0.000321 -0.168854 -0.167965 112 -0.000642 -0.169285 -0.173339 113 -0.002043 -0.168091 -0.168127 114 -0.002787 -0.171242 -0.170133 115 -0.002463 0.067658 -0.202423 116 -0.002195 0.072093 -0.203722 117 -0.000051 0.067782 -0.200367 118 -0.000659 0.069456 -0.203529 119 0.002170 0.065163 -0.203672 120 0.000933 0.071962 -0.203656 121 -0.000559 0.067364 -0.342414 122 -0.000832 0.066435 -0.338946 123 0.000367 0.068215 -0.337000 124 0.000823 0.067406 -0.335686 125 0.000076 0.067086 -0.349841 126 0.000288 0.064869 -0.349979 127 -0.000053 -0.029982 -0.205391 128 -0.000133 -0.030621 -0.207664 129 0.000062 -0.030843 -0.210356 130 0.000073 -0.031077 -0.209862 131 -0.000000 -0.028736 -0.197063 132 -0.000013 -0.028955 -0.196096 133 0.581046 -1.262946 0.840240 ---------------------------------------- Tot -0.725650 -0.223578 -0.691330 ---------------------------------------- Max 1.262946 Res 0.192198 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.262946 constrained Stress-tensor-Voigt (kbar): -17.91 -16.76 -7.04 0.40 -0.13 0.25 (Free)E + p*V (eV/cell) -117933.9709 Target enthalpy (eV/cell) -117979.9739 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 1.851 -0.030 1.638 1.910 1.667 -0.075 -0.145 -0.080 0.006 0.006 0.004 0.006 0.006 2 6.751 1.849 -0.028 1.643 1.901 1.648 -0.077 -0.138 -0.075 0.006 0.006 0.004 0.006 0.007 3 6.748 1.847 -0.027 1.658 1.910 1.622 -0.076 -0.139 -0.076 0.006 0.006 0.003 0.006 0.007 4 6.757 1.830 -0.028 1.765 1.668 1.776 -0.092 -0.078 -0.112 0.007 0.005 0.003 0.007 0.006 5 6.735 1.849 -0.026 1.644 1.899 1.627 -0.075 -0.136 -0.075 0.007 0.006 0.003 0.006 0.007 6 6.765 1.853 -0.032 1.638 1.913 1.657 -0.078 -0.141 -0.075 0.007 0.006 0.004 0.006 0.006 7 6.778 1.841 -0.028 1.647 1.933 1.660 -0.076 -0.146 -0.079 0.007 0.006 0.003 0.006 0.007 8 6.745 1.845 -0.026 1.647 1.899 1.643 -0.079 -0.137 -0.075 0.006 0.006 0.003 0.006 0.006 9 6.696 1.821 -0.016 1.684 1.664 1.763 -0.088 -0.076 -0.082 0.004 0.007 0.004 0.004 0.008 10 6.768 1.854 -0.031 1.672 1.914 1.631 -0.081 -0.145 -0.074 0.006 0.006 0.004 0.006 0.006 11 6.746 1.847 -0.027 1.657 1.907 1.625 -0.076 -0.138 -0.076 0.006 0.006 0.003 0.006 0.007 12 6.738 1.816 -0.018 1.742 1.681 1.751 -0.084 -0.080 -0.096 0.007 0.004 0.003 0.007 0.005 25 6.795 1.860 -0.041 1.749 1.751 1.745 -0.100 -0.107 -0.097 0.006 0.007 0.005 0.008 0.006 26 6.789 1.860 -0.040 1.744 1.752 1.743 -0.098 -0.106 -0.097 0.006 0.007 0.005 0.008 0.006 27 6.781 1.861 -0.039 1.761 1.727 1.738 -0.102 -0.102 -0.095 0.006 0.007 0.006 0.007 0.006 28 6.783 1.861 -0.040 1.747 1.729 1.753 -0.097 -0.102 -0.100 0.006 0.007 0.006 0.008 0.006 29 6.783 1.860 -0.039 1.760 1.728 1.740 -0.101 -0.102 -0.095 0.006 0.007 0.006 0.007 0.006 30 6.789 1.860 -0.040 1.751 1.736 1.751 -0.098 -0.104 -0.100 0.006 0.007 0.006 0.008 0.006 31 6.798 1.860 -0.041 1.751 1.754 1.746 -0.099 -0.108 -0.098 0.006 0.008 0.005 0.007 0.006 32 6.787 1.861 -0.040 1.744 1.740 1.749 -0.098 -0.104 -0.097 0.006 0.007 0.006 0.007 0.006 33 6.789 1.860 -0.040 1.745 1.753 1.740 -0.097 -0.107 -0.098 0.006 0.007 0.005 0.007 0.006 34 6.812 1.874 -0.049 1.791 1.676 1.789 -0.112 -0.083 -0.112 0.007 0.008 0.007 0.008 0.007 35 6.799 1.860 -0.041 1.751 1.756 1.746 -0.099 -0.109 -0.099 0.006 0.008 0.005 0.007 0.006 36 6.781 1.861 -0.039 1.748 1.731 1.747 -0.098 -0.102 -0.098 0.006 0.007 0.006 0.007 0.006 49 6.805 1.855 -0.040 1.756 1.750 1.756 -0.100 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 50 6.813 1.855 -0.041 1.766 1.750 1.759 -0.103 -0.104 -0.102 0.007 0.008 0.006 0.007 0.006 51 6.832 1.856 -0.044 1.777 1.756 1.770 -0.108 -0.103 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.814 1.855 -0.041 1.768 1.749 1.760 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.007 0.006 53 6.815 1.855 -0.041 1.763 1.750 1.764 -0.103 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 54 6.816 1.855 -0.041 1.767 1.750 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 1.757 1.759 -0.102 -0.108 -0.101 0.007 0.008 0.006 0.008 0.007 56 6.807 1.856 -0.041 1.756 1.755 1.756 -0.101 -0.107 -0.101 0.007 0.007 0.006 0.007 0.007 57 6.809 1.856 -0.041 1.757 1.753 1.759 -0.101 -0.107 -0.101 0.007 0.007 0.006 0.008 0.007 58 6.828 1.856 -0.044 1.768 1.759 1.772 -0.106 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 59 6.809 1.856 -0.041 1.756 1.756 1.758 -0.101 -0.108 -0.101 0.007 0.007 0.006 0.008 0.007 60 6.827 1.856 -0.043 1.766 1.760 1.770 -0.105 -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 1.766 -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 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 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 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 1.772 1.763 1.768 -0.108 -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 1.767 -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 1.767 -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 1.748 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 6.816 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 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 1.736 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 11.143 0.331 0.240 1.961 1.976 1.964 1.977 1.953 0.010 0.008 0.010 0.008 0.010 0.230 0.234 0.230 14 11.138 0.324 0.246 1.960 1.974 1.963 1.974 1.949 0.010 0.009 0.011 0.009 0.010 0.227 0.238 0.233 15 11.175 0.377 0.220 1.965 1.978 1.969 1.982 1.963 0.009 0.008 0.009 0.006 0.008 0.237 0.233 0.211 16 11.168 0.368 0.225 1.958 1.980 1.969 1.975 1.969 0.008 0.007 0.009 0.009 0.009 0.207 0.234 0.240 17 11.170 0.375 0.220 1.966 1.976 1.969 1.980 1.963 0.009 0.009 0.009 0.006 0.008 0.233 0.233 0.214 18 11.159 0.355 0.229 1.960 1.979 1.970 1.974 1.967 0.008 0.007 0.009 0.008 0.009 0.212 0.235 0.236 19 11.132 0.322 0.247 1.951 1.974 1.963 1.973 1.956 0.011 0.009 0.011 0.009 0.011 0.231 0.234 0.229 20 11.170 0.367 0.225 1.969 1.977 1.972 1.978 1.961 0.008 0.007 0.009 0.007 0.008 0.226 0.235 0.219 21 11.134 0.320 0.248 1.941 1.974 1.963 1.976 1.964 0.010 0.009 0.011 0.009 0.011 0.233 0.237 0.227 22 11.189 0.350 0.318 1.982 1.976 1.939 1.974 1.983 0.006 0.009 0.006 0.009 0.005 0.219 0.206 0.206 23 11.131 0.324 0.246 1.950 1.975 1.962 1.973 1.957 0.011 0.009 0.011 0.009 0.011 0.230 0.234 0.228 24 11.187 0.385 0.221 1.970 1.980 1.972 1.980 1.962 0.007 0.007 0.009 0.006 0.008 0.231 0.235 0.213 37 11.212 0.415 0.196 1.975 1.980 1.975 1.979 1.974 0.006 0.005 0.008 0.006 0.007 0.229 0.223 0.235 38 11.190 0.379 0.213 1.975 1.979 1.974 1.979 1.974 0.006 0.006 0.008 0.006 0.006 0.234 0.224 0.229 39 11.185 0.330 0.249 1.978 1.978 1.971 1.977 1.974 0.005 0.004 0.006 0.006 0.006 0.226 0.236 0.238 40 11.198 0.389 0.210 1.974 1.978 1.973 1.978 1.974 0.006 0.006 0.008 0.006 0.006 0.236 0.225 0.229 41 11.197 0.389 0.209 1.976 1.978 1.973 1.978 1.974 0.006 0.005 0.008 0.006 0.006 0.229 0.225 0.235 42 11.191 0.373 0.217 1.975 1.978 1.973 1.978 1.974 0.006 0.006 0.008 0.006 0.006 0.235 0.225 0.231 43 11.184 0.374 0.216 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.230 0.222 0.233 44 11.216 0.408 0.201 1.977 1.979 1.975 1.978 1.973 0.006 0.005 0.008 0.006 0.006 0.233 0.225 0.236 45 11.200 0.391 0.208 1.973 1.979 1.974 1.978 1.976 0.006 0.005 0.008 0.006 0.006 0.231 0.223 0.236 46 11.181 0.347 0.235 1.975 1.977 1.973 1.978 1.976 0.006 0.006 0.007 0.005 0.005 0.232 0.230 0.229 47 11.200 0.391 0.208 1.973 1.979 1.974 1.978 1.977 0.006 0.006 0.008 0.006 0.006 0.230 0.223 0.236 48 11.187 0.332 0.248 1.976 1.978 1.972 1.978 1.976 0.005 0.005 0.007 0.005 0.005 0.234 0.236 0.230 61 11.168 0.330 0.237 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.228 0.233 62 11.177 0.332 0.238 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.233 0.232 0.232 63 11.169 0.330 0.237 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 64 11.174 0.329 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 0.233 65 11.171 0.333 0.236 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 11.147 0.311 0.245 1.976 1.979 1.974 1.980 1.975 0.005 0.005 0.007 0.005 0.005 0.228 0.221 0.230 67 11.177 0.343 0.231 1.976 1.980 1.974 1.979 1.976 0.006 0.005 0.007 0.005 0.006 0.233 0.230 0.229 68 11.177 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.006 0.005 0.007 0.005 0.006 0.230 0.231 0.231 69 11.179 0.346 0.230 1.976 1.980 1.973 1.979 1.976 0.006 0.005 0.007 0.005 0.006 0.232 0.231 0.230 70 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 0.230 0.231 0.231 71 11.173 0.346 0.228 1.976 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.232 0.228 0.229 72 11.174 0.346 0.228 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 0.006 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 11.170 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 0.322 0.244 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 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 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 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 0.006 0.228 0.228 0.228 94 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 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 0.201 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 1.998 0.579 0.033 0.230 0.187 0.226 0.099 0.098 0.090 0.105 0.077 0.077 0.083 0.113 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1318 MB siesta: ============================== Begin CG move = 29 ============================== outcoor: Atomic coordinates (fractional): 0.48481696 0.42249927 0.37956313 1 1 O 0.48607120 0.92117360 0.37732670 1 2 O 0.98787320 0.16943873 0.37674716 1 3 O 1.02116715 0.65977428 0.38583561 1 4 O 0.65180127 0.17058052 0.37591481 1 5 O 0.65634324 0.67463378 0.37995198 1 6 O 0.82194131 0.42166906 0.37696824 1 7 O 0.82233296 0.91774071 0.37538959 1 8 O 0.16106401 0.44533252 0.38647977 1 9 O 0.15220586 0.91850943 0.38028236 1 10 O 0.31497342 0.17053922 0.37623377 1 11 O 0.30873669 0.66259514 0.38336542 1 12 O 0.65116985 0.33878326 0.36783578 2 13 Zn 0.65128684 0.83805131 0.36729488 2 14 Zn 0.98749201 0.33747304 0.37009941 2 15 Zn 0.99075899 0.83323885 0.36935868 2 16 Zn 0.32121496 0.33817175 0.36901083 2 17 Zn 0.31785928 0.83918308 0.36918019 2 18 Zn 0.48347039 0.08763707 0.36661111 2 19 Zn 0.49482863 0.58709946 0.36914134 2 20 Zn 0.15129912 0.08110784 0.36765207 2 21 Zn 0.13708300 0.57534198 0.35458811 2 22 Zn 0.81910326 0.08701936 0.36630473 2 23 Zn 0.81841264 0.58841685 0.36986861 2 24 Zn 0.65035088 0.33063648 0.32382029 1 25 O 0.65069306 0.82912299 0.32347838 1 26 O 0.98802156 0.33302770 0.32595634 1 27 O 0.98616904 0.82697940 0.32541606 1 28 O 0.31705821 0.33237142 0.32510499 1 29 O 0.31669948 0.82812017 0.32541184 1 30 O 0.48402454 0.08036370 0.32273238 1 31 O 0.48310696 0.58180712 0.32492040 1 32 O 0.15103650 0.07945575 0.32326249 1 33 O 0.15174535 0.58078720 0.31665775 1 34 O 0.81827397 0.08100167 0.32250683 1 35 O 0.82095962 0.58303612 0.32555546 1 36 O 0.81878786 0.41340079 0.31138169 2 37 Zn 0.81868055 0.91240355 0.31013974 2 38 Zn 0.15144078 0.40341724 0.30808337 2 39 Zn 0.15113074 0.91224525 0.30989598 2 40 Zn 0.48417107 0.41349560 0.30998070 2 41 Zn 0.48351774 0.91244262 0.30984924 2 42 Zn 0.65081796 0.16386388 0.30911443 2 43 Zn 0.65140396 0.66185175 0.30965581 2 44 Zn 0.31735654 0.16396081 0.30953659 2 45 Zn 0.32818303 0.66991725 0.30759853 2 46 Zn 0.98507542 0.16534078 0.30959013 2 47 Zn 0.97410349 0.66958322 0.30741734 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 0.17120323 0.59563496 0.40071172 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 -5.5233 D Electric field for dipole correction = 0.000000 -0.000000 0.001527 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117980.0056 -117979.7155 -117979.8033 0.0539 -4.9635 Dipole moment in unit cell = -0.0000 0.0000 -29.1303 D Electric field for dipole correction = 0.000000 -0.000000 0.008052 Ry/Bohr/e siesta: 2 -118066.5497 -117977.2076 -117977.2978 2.2321 -2.3748 Dipole moment in unit cell = -0.0000 0.0000 -5.7804 D Electric field for dipole correction = 0.000000 -0.000000 0.001598 Ry/Bohr/e siesta: 3 -117979.9717 -117979.7092 -117979.7828 0.0568 -4.9467 Dipole moment in unit cell = -0.0000 0.0000 -5.8868 D Electric field for dipole correction = 0.000000 -0.000000 0.001627 Ry/Bohr/e siesta: 4 -117979.9655 -117979.7079 -117979.7969 0.0587 -4.9374 Dipole moment in unit cell = -0.0000 0.0000 -6.0115 D Electric field for dipole correction = 0.000000 -0.000000 0.001662 Ry/Bohr/e siesta: 5 -117979.9604 -117979.7117 -117979.7993 0.0592 -4.9235 Dipole moment in unit cell = -0.0000 0.0000 -5.9647 D Electric field for dipole correction = 0.000000 -0.000000 0.001649 Ry/Bohr/e siesta: 6 -117979.9582 -117979.7193 -117979.8065 0.0563 -4.9281 Dipole moment in unit cell = -0.0000 0.0000 -5.8770 D Electric field for dipole correction = 0.000000 -0.000000 0.001624 Ry/Bohr/e siesta: 7 -117979.9555 -117979.7492 -117979.8373 0.0453 -4.9350 Dipole moment in unit cell = -0.0000 0.0000 -6.1005 D Electric field for dipole correction = 0.000000 -0.000000 0.001686 Ry/Bohr/e siesta: 8 -117979.9583 -117979.8071 -117979.8971 0.0266 -4.9127 Dipole moment in unit cell = -0.0000 0.0000 -6.0841 D Electric field for dipole correction = 0.000000 -0.000000 0.001682 Ry/Bohr/e siesta: 9 -117979.9600 -117979.8321 -117979.9173 0.0267 -4.9164 Dipole moment in unit cell = -0.0000 0.0000 -6.0443 D Electric field for dipole correction = 0.000000 -0.000000 0.001671 Ry/Bohr/e siesta: 10 -117979.9591 -117979.8570 -117979.9417 0.0222 -4.9227 Dipole moment in unit cell = -0.0000 0.0000 -6.0401 D Electric field for dipole correction = 0.000000 -0.000000 0.001669 Ry/Bohr/e siesta: 11 -117979.9581 -117979.8644 -117979.9499 0.0146 -4.9237 Dipole moment in unit cell = -0.0000 0.0000 -5.9901 D Electric field for dipole correction = 0.000000 -0.000000 0.001656 Ry/Bohr/e siesta: 12 -117979.9555 -117979.8865 -117979.9721 0.0094 -4.9290 Dipole moment in unit cell = -0.0000 0.0000 -5.9585 D Electric field for dipole correction = 0.000000 -0.000000 0.001647 Ry/Bohr/e siesta: 13 -117979.9550 -117979.8961 -117979.9825 0.0077 -4.9311 Dipole moment in unit cell = -0.0000 0.0000 -5.9659 D Electric field for dipole correction = 0.000000 -0.000000 0.001649 Ry/Bohr/e siesta: 14 -117979.9535 -117979.9102 -117979.9968 0.0045 -4.9279 Dipole moment in unit cell = -0.0000 0.0000 -5.9670 D Electric field for dipole correction = 0.000000 -0.000000 0.001649 Ry/Bohr/e siesta: 15 -117979.9534 -117979.9133 -117980.0003 0.0041 -4.9278 Dipole moment in unit cell = -0.0000 0.0000 -5.9872 D Electric field for dipole correction = 0.000000 -0.000000 0.001655 Ry/Bohr/e siesta: 16 -117979.9528 -117979.9243 -117980.0112 0.0035 -4.9248 Dipole moment in unit cell = -0.0000 0.0000 -5.9772 D Electric field for dipole correction = 0.000000 -0.000000 0.001652 Ry/Bohr/e siesta: 17 -117979.9528 -117979.9267 -117980.0136 0.0029 -4.9251 Dipole moment in unit cell = -0.0000 0.0000 -5.9801 D Electric field for dipole correction = 0.000000 -0.000000 0.001653 Ry/Bohr/e siesta: 18 -117979.9526 -117979.9309 -117980.0180 0.0024 -4.9247 Dipole moment in unit cell = -0.0000 0.0000 -5.9858 D Electric field for dipole correction = 0.000000 -0.000000 0.001654 Ry/Bohr/e siesta: 19 -117979.9524 -117979.9354 -117980.0226 0.0027 -4.9240 Dipole moment in unit cell = -0.0000 0.0000 -5.9826 D Electric field for dipole correction = 0.000000 -0.000000 0.001654 Ry/Bohr/e siesta: 20 -117979.9524 -117979.9366 -117980.0237 0.0017 -4.9245 Dipole moment in unit cell = -0.0000 0.0000 -5.9806 D Electric field for dipole correction = 0.000000 -0.000000 0.001653 Ry/Bohr/e siesta: 21 -117979.9524 -117979.9400 -117980.0271 0.0008 -4.9252 Dipole moment in unit cell = -0.0000 0.0000 -5.9824 D Electric field for dipole correction = 0.000000 -0.000000 0.001654 Ry/Bohr/e siesta: 22 -117979.9524 -117979.9397 -117980.0269 0.0007 -4.9253 Dipole moment in unit cell = -0.0000 0.0000 -5.9802 D Electric field for dipole correction = 0.000000 -0.000000 0.001653 Ry/Bohr/e siesta: 23 -117979.9523 -117979.9404 -117980.0276 0.0007 -4.9257 Dipole moment in unit cell = -0.0000 0.0000 -5.9802 D Electric field for dipole correction = 0.000000 -0.000000 0.001653 Ry/Bohr/e siesta: 24 -117979.9523 -117979.9418 -117980.0290 0.0007 -4.9258 Dipole moment in unit cell = -0.0000 0.0000 -5.9807 D Electric field for dipole correction = 0.000000 -0.000000 0.001653 Ry/Bohr/e siesta: 25 -117979.9524 -117979.9436 -117980.0308 0.0006 -4.9258 Dipole moment in unit cell = -0.0000 0.0000 -5.9812 D Electric field for dipole correction = 0.000000 -0.000000 0.001653 Ry/Bohr/e siesta: 26 -117979.9523 -117979.9440 -117980.0312 0.0006 -4.9258 Dipole moment in unit cell = -0.0000 0.0000 -5.9834 D Electric field for dipole correction = 0.000000 -0.000000 0.001654 Ry/Bohr/e siesta: 27 -117979.9524 -117979.9449 -117980.0321 0.0004 -4.9260 Dipole moment in unit cell = -0.0000 0.0000 -5.9841 D Electric field for dipole correction = 0.000000 -0.000000 0.001654 Ry/Bohr/e siesta: E_KS(eV) = -117979.9456 siesta: Atomic forces (eV/Ang): 1 0.133541 -0.134045 -0.017997 2 -0.077603 -0.021963 0.000452 3 -0.103981 0.149386 0.020954 4 -0.458850 0.106388 -0.265971 5 0.029866 -0.105699 -0.000382 6 0.046350 -0.047005 0.101059 7 -0.119330 0.036643 0.163746 8 -0.040333 0.081469 0.099135 9 -0.181129 0.291528 -0.267733 10 0.078261 -0.119340 0.038583 11 0.071984 0.097564 0.039655 12 0.139152 0.079844 -0.004781 13 -0.043273 -0.009570 -0.034781 14 0.043008 0.041782 -0.050751 15 0.005931 -0.132237 -0.104036 16 0.051924 0.055550 -0.002231 17 -0.014396 -0.016391 0.115337 18 0.020201 -0.308633 -0.006384 19 0.098412 -0.022579 -0.026703 20 -0.202999 0.121965 0.006756 21 -0.025934 -0.220400 -0.127946 22 -0.040895 -0.043171 -0.607880 23 -0.025899 -0.008180 -0.070042 24 -0.019971 -0.018600 -0.081543 25 0.020499 0.026567 -0.021146 26 0.001218 -0.039214 0.018097 27 0.066298 0.025477 -0.076723 28 0.034581 0.050593 0.068673 29 -0.068328 0.021955 0.027896 30 0.012009 0.057211 0.021463 31 0.005712 0.013670 0.024995 32 0.054430 0.027180 0.026394 33 -0.022049 0.036115 0.026295 34 -0.029836 0.087677 -0.379961 35 0.011741 0.029102 0.027833 36 0.023960 0.052893 0.023653 37 0.000582 -0.005420 -0.106130 38 -0.026392 0.000954 0.068324 39 0.009391 -0.127840 -0.056017 40 -0.003663 -0.003393 0.020140 41 -0.030182 -0.007772 0.005692 42 0.027033 0.011707 0.021356 43 0.009020 -0.016960 -0.004934 44 0.017713 0.057066 -0.064472 45 0.002691 0.012128 -0.037817 46 0.006260 0.069510 -0.002822 47 -0.011405 0.025376 -0.025666 48 -0.005604 0.127362 -0.100887 49 0.070010 0.054732 0.806103 50 0.072973 -0.111576 0.489265 51 0.009448 -0.114576 -0.144268 52 0.000843 -0.116962 0.504007 53 -0.069913 0.051507 0.524669 54 -0.071642 -0.100708 0.415589 55 -0.016545 0.009804 0.472460 56 0.008260 -0.071259 0.764402 57 0.042592 0.087187 0.596121 58 -0.084806 0.072231 0.046244 59 -0.036074 0.077101 0.635245 60 0.083163 0.071968 0.169603 61 -0.034090 0.049928 0.149825 62 -0.092830 -0.089441 0.001053 63 0.026256 0.063069 0.126856 64 0.081669 -0.021491 -0.016738 65 0.016993 0.061415 0.119434 66 0.018542 0.000325 0.158344 67 0.064734 -0.106958 -0.130236 68 0.020530 0.062566 -0.151566 69 -0.115932 -0.074414 -0.104473 70 -0.032160 0.081710 -0.146801 71 0.056446 -0.065225 0.014181 72 0.015437 0.007543 -0.013421 73 0.007981 -0.004084 -0.056452 74 0.011984 0.020200 -0.033624 75 -0.004984 -0.005439 -0.052727 76 -0.009079 0.012798 -0.017645 77 0.000876 -0.007703 -0.044740 78 0.001978 0.012952 0.026677 79 -0.004318 0.018670 0.003626 80 -0.008131 -0.014165 0.016945 81 0.012002 0.014224 -0.011494 82 0.010373 -0.015004 0.014672 83 -0.004502 0.012202 -0.010991 84 -0.001027 -0.009022 0.012747 85 -0.004111 0.035405 0.102176 86 -0.016240 0.040392 0.072251 87 0.001844 0.037130 0.109436 88 0.010254 0.041049 0.078030 89 0.000183 0.033490 0.114370 90 0.002961 0.034918 0.098991 91 -0.002752 -0.037458 -0.107255 92 -0.001213 -0.008259 -0.109793 93 -0.003312 -0.024581 -0.094746 94 -0.002914 -0.008752 -0.102880 95 0.005140 -0.027786 -0.105690 96 0.003625 -0.002482 -0.101797 97 -0.000997 0.023231 0.153022 98 -0.001823 0.020074 0.162133 99 0.001240 0.023285 0.152585 100 0.003862 0.020957 0.160871 101 0.000344 0.021560 0.150421 102 -0.000369 0.020844 0.157079 103 0.003270 -0.015046 0.013032 104 0.003247 -0.020992 0.014298 105 -0.002896 -0.014705 0.012400 106 -0.002078 -0.020485 0.012092 107 0.000112 -0.011610 0.017642 108 0.000079 -0.019149 0.016983 109 0.001179 -0.169662 -0.167400 110 0.002414 -0.170823 -0.171396 111 -0.000329 -0.168641 -0.168229 112 -0.000640 -0.169383 -0.173746 113 -0.002011 -0.167948 -0.168409 114 -0.002784 -0.171256 -0.170584 115 -0.002407 0.067527 -0.202642 116 -0.002239 0.072080 -0.204128 117 -0.000025 0.067632 -0.200668 118 -0.000661 0.069475 -0.203823 119 0.002108 0.065030 -0.203905 120 0.000991 0.071950 -0.204026 121 -0.000538 0.067376 -0.342260 122 -0.000835 0.066424 -0.338752 123 0.000361 0.068223 -0.336847 124 0.000819 0.067397 -0.335481 125 0.000066 0.067069 -0.349705 126 0.000303 0.064876 -0.349778 127 -0.000054 -0.029994 -0.205397 128 -0.000131 -0.030636 -0.207685 129 0.000062 -0.030856 -0.210362 130 0.000069 -0.031091 -0.209880 131 -0.000000 -0.028753 -0.197072 132 -0.000013 -0.028966 -0.196113 133 0.093984 -0.515569 0.283167 ---------------------------------------- Tot -0.396086 -0.457134 -0.705833 ---------------------------------------- Max 0.806103 Res 0.137069 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.607880 constrained Stress-tensor-Voigt (kbar): -17.19 -16.71 -6.75 0.23 -0.16 0.32 (Free)E + p*V (eV/cell) -117935.1989 Target enthalpy (eV/cell) -117980.0327 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 1.852 -0.030 1.637 1.910 1.666 -0.076 -0.145 -0.079 0.006 0.006 0.004 0.006 0.006 2 6.748 1.850 -0.028 1.643 1.899 1.646 -0.077 -0.138 -0.075 0.006 0.006 0.004 0.006 0.006 3 6.745 1.847 -0.027 1.655 1.909 1.623 -0.074 -0.139 -0.077 0.006 0.006 0.003 0.006 0.007 4 6.727 1.823 -0.021 1.753 1.661 1.748 -0.087 -0.076 -0.101 0.007 0.005 0.003 0.007 0.006 5 6.731 1.850 -0.026 1.642 1.896 1.627 -0.076 -0.136 -0.074 0.007 0.006 0.003 0.006 0.006 6 6.763 1.853 -0.031 1.636 1.912 1.657 -0.078 -0.140 -0.075 0.007 0.006 0.004 0.006 0.006 7 6.774 1.841 -0.028 1.645 1.931 1.657 -0.076 -0.146 -0.079 0.007 0.006 0.003 0.006 0.006 8 6.743 1.846 -0.026 1.646 1.898 1.642 -0.079 -0.137 -0.075 0.006 0.006 0.003 0.006 0.006 9 6.702 1.821 -0.016 1.700 1.657 1.764 -0.093 -0.076 -0.081 0.004 0.007 0.004 0.004 0.008 10 6.772 1.854 -0.032 1.673 1.914 1.632 -0.080 -0.145 -0.075 0.006 0.006 0.004 0.006 0.007 11 6.744 1.847 -0.027 1.654 1.906 1.626 -0.075 -0.138 -0.077 0.006 0.006 0.003 0.006 0.007 12 6.733 1.815 -0.018 1.743 1.681 1.743 -0.085 -0.080 -0.093 0.007 0.004 0.003 0.007 0.005 25 6.794 1.860 -0.041 1.748 1.751 1.745 -0.099 -0.107 -0.097 0.006 0.007 0.005 0.008 0.006 26 6.790 1.860 -0.040 1.744 1.753 1.743 -0.098 -0.107 -0.098 0.006 0.007 0.005 0.008 0.006 27 6.780 1.861 -0.039 1.760 1.727 1.737 -0.102 -0.102 -0.094 0.006 0.007 0.006 0.007 0.006 28 6.784 1.860 -0.040 1.747 1.730 1.752 -0.097 -0.103 -0.100 0.006 0.007 0.006 0.007 0.006 29 6.785 1.860 -0.039 1.761 1.730 1.740 -0.101 -0.103 -0.095 0.006 0.007 0.006 0.007 0.006 30 6.788 1.860 -0.040 1.750 1.736 1.751 -0.097 -0.104 -0.100 0.006 0.007 0.006 0.007 0.006 31 6.798 1.860 -0.041 1.751 1.754 1.746 -0.099 -0.108 -0.098 0.006 0.008 0.005 0.007 0.006 32 6.785 1.861 -0.040 1.743 1.739 1.749 -0.098 -0.104 -0.097 0.006 0.007 0.006 0.007 0.006 33 6.789 1.860 -0.040 1.744 1.755 1.738 -0.097 -0.107 -0.097 0.006 0.007 0.005 0.007 0.006 34 6.814 1.873 -0.049 1.794 1.675 1.790 -0.113 -0.082 -0.112 0.007 0.008 0.007 0.008 0.007 35 6.799 1.860 -0.041 1.751 1.756 1.746 -0.099 -0.109 -0.099 0.006 0.008 0.005 0.007 0.006 36 6.779 1.861 -0.039 1.746 1.729 1.747 -0.098 -0.102 -0.098 0.006 0.007 0.006 0.007 0.006 49 6.805 1.855 -0.040 1.756 1.751 1.756 -0.100 -0.105 -0.101 0.007 0.007 0.006 0.007 0.006 50 6.814 1.855 -0.041 1.766 1.750 1.760 -0.103 -0.104 -0.102 0.007 0.008 0.006 0.007 0.006 51 6.831 1.856 -0.044 1.776 1.757 1.769 -0.107 -0.103 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.815 1.855 -0.041 1.768 1.750 1.760 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.815 1.855 -0.041 1.763 1.751 1.764 -0.103 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 54 6.816 1.855 -0.042 1.767 1.750 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 1.759 -0.102 -0.108 -0.101 0.007 0.008 0.006 0.008 0.007 56 6.808 1.856 -0.041 1.756 1.755 1.756 -0.101 -0.107 -0.101 0.007 0.007 0.006 0.007 0.007 57 6.810 1.856 -0.041 1.757 1.754 1.759 -0.101 -0.107 -0.101 0.007 0.007 0.006 0.008 0.007 58 6.829 1.856 -0.044 1.768 1.759 1.772 -0.106 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 59 6.810 1.856 -0.041 1.756 1.756 1.758 -0.101 -0.108 -0.101 0.007 0.007 0.006 0.008 0.007 60 6.827 1.856 -0.043 1.767 1.760 1.771 -0.105 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 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 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 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 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 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 1.772 1.763 1.768 -0.108 -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 1.767 -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 1.767 -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 1.748 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 1.748 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 1.765 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 1.736 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 11.146 0.338 0.236 1.962 1.977 1.964 1.977 1.953 0.010 0.008 0.010 0.008 0.010 0.229 0.233 0.230 14 11.139 0.324 0.247 1.960 1.974 1.963 1.974 1.949 0.010 0.009 0.011 0.009 0.010 0.228 0.238 0.233 15 11.178 0.382 0.219 1.965 1.978 1.970 1.982 1.963 0.009 0.008 0.009 0.006 0.008 0.237 0.233 0.210 16 11.167 0.365 0.226 1.958 1.980 1.970 1.975 1.969 0.008 0.007 0.009 0.009 0.009 0.209 0.235 0.239 17 11.172 0.372 0.224 1.966 1.975 1.969 1.980 1.962 0.009 0.009 0.009 0.006 0.008 0.234 0.235 0.213 18 11.161 0.357 0.229 1.960 1.980 1.970 1.973 1.967 0.008 0.007 0.009 0.008 0.009 0.213 0.235 0.236 19 11.137 0.326 0.246 1.951 1.974 1.963 1.974 1.957 0.011 0.009 0.011 0.009 0.011 0.231 0.234 0.230 20 11.169 0.365 0.225 1.970 1.977 1.972 1.977 1.961 0.008 0.007 0.009 0.007 0.008 0.225 0.235 0.220 21 11.138 0.325 0.246 1.942 1.974 1.964 1.976 1.965 0.010 0.009 0.011 0.009 0.011 0.233 0.237 0.227 22 11.190 0.356 0.313 1.982 1.976 1.938 1.974 1.983 0.006 0.010 0.007 0.009 0.005 0.218 0.204 0.208 23 11.136 0.330 0.242 1.951 1.975 1.963 1.973 1.958 0.011 0.009 0.011 0.009 0.011 0.230 0.233 0.228 24 11.188 0.388 0.220 1.970 1.980 1.972 1.980 1.962 0.008 0.007 0.009 0.006 0.008 0.230 0.235 0.214 37 11.210 0.412 0.197 1.975 1.980 1.975 1.979 1.974 0.006 0.005 0.008 0.006 0.007 0.229 0.223 0.235 38 11.190 0.379 0.213 1.975 1.979 1.974 1.979 1.974 0.006 0.006 0.008 0.006 0.006 0.234 0.224 0.229 39 11.183 0.327 0.251 1.977 1.978 1.971 1.977 1.974 0.005 0.004 0.006 0.006 0.006 0.226 0.237 0.239 40 11.200 0.391 0.209 1.974 1.978 1.973 1.978 1.974 0.006 0.006 0.008 0.006 0.006 0.236 0.226 0.230 41 11.197 0.389 0.209 1.976 1.978 1.973 1.978 1.974 0.006 0.005 0.008 0.006 0.006 0.230 0.225 0.235 42 11.191 0.375 0.217 1.975 1.978 1.973 1.978 1.974 0.006 0.006 0.008 0.006 0.006 0.235 0.225 0.231 43 11.183 0.372 0.216 1.974 1.978 1.973 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.231 0.222 0.233 44 11.214 0.406 0.202 1.977 1.979 1.975 1.978 1.973 0.006 0.006 0.008 0.006 0.006 0.233 0.225 0.236 45 11.198 0.389 0.209 1.973 1.979 1.974 1.978 1.976 0.006 0.005 0.008 0.006 0.006 0.230 0.223 0.236 46 11.181 0.347 0.235 1.976 1.977 1.973 1.978 1.976 0.006 0.006 0.007 0.005 0.005 0.232 0.230 0.229 47 11.199 0.391 0.208 1.973 1.979 1.974 1.978 1.976 0.006 0.006 0.008 0.006 0.006 0.229 0.223 0.236 48 11.187 0.335 0.246 1.976 1.978 1.972 1.978 1.976 0.005 0.005 0.007 0.005 0.005 0.234 0.236 0.230 61 11.168 0.330 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 0.233 62 11.176 0.332 0.238 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.233 0.232 0.232 63 11.169 0.330 0.237 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 64 11.173 0.329 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 0.233 65 11.171 0.332 0.236 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 11.148 0.311 0.245 1.976 1.979 1.974 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.228 0.221 0.230 67 11.177 0.343 0.231 1.976 1.980 1.974 1.979 1.976 0.006 0.005 0.007 0.005 0.006 0.232 0.230 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 0.346 0.230 1.976 1.980 1.973 1.979 1.976 0.006 0.005 0.007 0.005 0.006 0.232 0.231 0.230 70 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 0.230 0.231 0.231 71 11.173 0.346 0.228 1.976 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.232 0.228 0.229 72 11.174 0.346 0.228 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 0.006 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 0.322 0.244 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 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 0.227 0.228 0.228 92 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 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 0.372 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 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 0.201 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 2.022 0.599 0.031 0.228 0.192 0.230 0.099 0.095 0.095 0.107 0.079 0.078 0.081 0.110 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 9. Mean atomic displacement = 0.0210 * Maximum dynamic memory allocated = 1322 MB siesta: ============================== Begin CG move = 30 ============================== outcoor: Atomic coordinates (fractional): 0.48698022 0.42136507 0.37940888 1 1 O 0.48561228 0.92142718 0.37716973 1 2 O 0.98714255 0.16925539 0.37671900 1 3 O 1.01860673 0.65843721 0.38502331 1 4 O 0.65252911 0.16982798 0.37576705 1 5 O 0.65657467 0.67450558 0.38002900 1 6 O 0.82097247 0.42140142 0.37728635 1 7 O 0.82231786 0.91866800 0.37549920 1 8 O 0.15868962 0.44597835 0.38536057 1 9 O 0.15395161 0.91707485 0.38030103 1 10 O 0.31513744 0.16982827 0.37617989 1 11 O 0.30819494 0.66261208 0.38354665 1 12 O 0.65196777 0.33790801 0.36770861 2 13 Zn 0.65143778 0.83840889 0.36728581 2 14 Zn 0.98671699 0.33660588 0.36979234 2 15 Zn 0.99076927 0.83370242 0.36945120 2 16 Zn 0.32126733 0.33808602 0.36927021 2 17 Zn 0.31890298 0.83638992 0.36915424 2 18 Zn 0.48403218 0.08767940 0.36662142 2 19 Zn 0.49469526 0.58683703 0.36914945 2 20 Zn 0.15086286 0.08029940 0.36744411 2 21 Zn 0.13565395 0.57551511 0.35362640 2 22 Zn 0.81931618 0.08703340 0.36624113 2 23 Zn 0.81780720 0.58760679 0.36964929 2 24 Zn 0.65036721 0.33092486 0.32382709 1 25 O 0.65079598 0.82912280 0.32358978 1 26 O 0.98819163 0.33319489 0.32594429 1 27 O 0.98647299 0.82763019 0.32565903 1 28 O 0.31693589 0.33248985 0.32533589 1 29 O 0.31674270 0.82929355 0.32545163 1 30 O 0.48409688 0.08047972 0.32282530 1 31 O 0.48299874 0.58214850 0.32492012 1 32 O 0.15074712 0.07967823 0.32337302 1 33 O 0.15159644 0.58132847 0.31583578 1 34 O 0.81848166 0.08113486 0.32261361 1 35 O 0.82167622 0.58384334 0.32557337 1 36 O 0.81878769 0.41343904 0.31126377 2 37 Zn 0.81859414 0.91254449 0.31031489 2 38 Zn 0.15168502 0.40295090 0.30793280 2 39 Zn 0.15119531 0.91253767 0.30997561 2 40 Zn 0.48414878 0.41366401 0.31000448 2 41 Zn 0.48367818 0.91264290 0.30990566 2 42 Zn 0.65087169 0.16367795 0.30917387 2 43 Zn 0.65140873 0.66200050 0.30962695 2 44 Zn 0.31734293 0.16407655 0.30954380 2 45 Zn 0.32880681 0.67073898 0.30764360 2 46 Zn 0.98503594 0.16559344 0.30956424 2 47 Zn 0.97386313 0.67091898 0.30732536 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 0.16943196 0.59406863 0.40067509 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 -5.7669 D Electric field for dipole correction = 0.000000 -0.000000 0.001594 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117980.0691 -117980.0709 -117980.1581 0.0467 -4.8965 Dipole moment in unit cell = -0.0000 0.0000 -4.4856 D Electric field for dipole correction = 0.000000 -0.000000 0.001240 Ry/Bohr/e siesta: 2 -117981.1971 -117979.9740 -117980.0594 0.1606 -4.9178 Dipole moment in unit cell = -0.0000 0.0000 -5.7315 D Electric field for dipole correction = 0.000000 -0.000000 0.001584 Ry/Bohr/e siesta: 3 -117980.0596 -117980.0699 -117980.1352 0.0430 -4.9096 Dipole moment in unit cell = -0.0000 0.0000 -5.7438 D Electric field for dipole correction = 0.000000 -0.000000 0.001588 Ry/Bohr/e siesta: 4 -117980.0581 -117980.0688 -117980.1552 0.0414 -4.9112 Dipole moment in unit cell = -0.0000 0.0000 -5.9196 D Electric field for dipole correction = 0.000000 -0.000000 0.001636 Ry/Bohr/e siesta: 5 -117980.0548 -117980.0631 -117980.1497 0.0382 -4.9057 Dipole moment in unit cell = -0.0000 0.0000 -5.9378 D Electric field for dipole correction = 0.000000 -0.000000 0.001641 Ry/Bohr/e siesta: 6 -117980.0539 -117980.0617 -117980.1476 0.0370 -4.9062 Dipole moment in unit cell = -0.0000 0.0000 -6.0236 D Electric field for dipole correction = 0.000000 -0.000000 0.001665 Ry/Bohr/e siesta: 7 -117980.0506 -117980.0495 -117980.1354 0.0256 -4.9157 Dipole moment in unit cell = -0.0000 0.0000 -6.0177 D Electric field for dipole correction = 0.000000 -0.000000 0.001663 Ry/Bohr/e siesta: 8 -117980.0503 -117980.0494 -117980.1356 0.0181 -4.9167 Dipole moment in unit cell = -0.0000 0.0000 -6.0433 D Electric field for dipole correction = 0.000000 -0.000000 0.001670 Ry/Bohr/e siesta: 9 -117980.0505 -117980.0423 -117980.1285 0.0089 -4.9249 Dipole moment in unit cell = -0.0000 0.0000 -6.0462 D Electric field for dipole correction = 0.000000 -0.000000 0.001671 Ry/Bohr/e siesta: 10 -117980.0501 -117980.0415 -117980.1277 0.0089 -4.9244 Dipole moment in unit cell = -0.0000 0.0000 -5.9717 D Electric field for dipole correction = 0.000000 -0.000000 0.001651 Ry/Bohr/e siesta: 11 -117980.0489 -117980.0419 -117980.1280 0.0113 -4.9283 Dipole moment in unit cell = -0.0000 0.0000 -5.9123 D Electric field for dipole correction = 0.000000 -0.000000 0.001634 Ry/Bohr/e siesta: 12 -117980.0487 -117980.0419 -117980.1286 0.0090 -4.9298 Dipole moment in unit cell = -0.0000 0.0000 -5.9093 D Electric field for dipole correction = 0.000000 -0.000000 0.001633 Ry/Bohr/e siesta: 13 -117980.0485 -117980.0422 -117980.1293 0.0034 -4.9236 Dipole moment in unit cell = -0.0000 0.0000 -5.9103 D Electric field for dipole correction = 0.000000 -0.000000 0.001634 Ry/Bohr/e siesta: 14 -117980.0488 -117980.0422 -117980.1285 0.0043 -4.9219 Dipole moment in unit cell = -0.0000 0.0000 -5.9164 D Electric field for dipole correction = 0.000000 -0.000000 0.001635 Ry/Bohr/e siesta: 15 -117980.0485 -117980.0426 -117980.1288 0.0042 -4.9179 Dipole moment in unit cell = -0.0000 0.0000 -5.9129 D Electric field for dipole correction = 0.000000 -0.000000 0.001634 Ry/Bohr/e siesta: 16 -117980.0484 -117980.0429 -117980.1288 0.0032 -4.9181 Dipole moment in unit cell = -0.0000 0.0000 -5.9091 D Electric field for dipole correction = 0.000000 -0.000000 0.001633 Ry/Bohr/e siesta: 17 -117980.0484 -117980.0437 -117980.1297 0.0030 -4.9169 Dipole moment in unit cell = -0.0000 0.0000 -5.9155 D Electric field for dipole correction = 0.000000 -0.000000 0.001635 Ry/Bohr/e siesta: 18 -117980.0485 -117980.0438 -117980.1297 0.0014 -4.9161 Dipole moment in unit cell = -0.0000 0.0000 -5.9157 D Electric field for dipole correction = 0.000000 -0.000000 0.001635 Ry/Bohr/e siesta: 19 -117980.0485 -117980.0438 -117980.1296 0.0015 -4.9163 Dipole moment in unit cell = -0.0000 0.0000 -5.9150 D Electric field for dipole correction = 0.000000 -0.000000 0.001635 Ry/Bohr/e siesta: 20 -117980.0483 -117980.0451 -117980.1309 0.0013 -4.9166 Dipole moment in unit cell = -0.0000 0.0000 -5.9157 D Electric field for dipole correction = 0.000000 -0.000000 0.001635 Ry/Bohr/e siesta: 21 -117980.0483 -117980.0452 -117980.1312 0.0009 -4.9166 Dipole moment in unit cell = -0.0000 0.0000 -5.9132 D Electric field for dipole correction = 0.000000 -0.000000 0.001634 Ry/Bohr/e siesta: 22 -117980.0483 -117980.0458 -117980.1318 0.0008 -4.9171 Dipole moment in unit cell = -0.0000 0.0000 -5.9140 D Electric field for dipole correction = 0.000000 -0.000000 0.001635 Ry/Bohr/e siesta: 23 -117980.0484 -117980.0459 -117980.1320 0.0007 -4.9171 Dipole moment in unit cell = -0.0000 0.0000 -5.9195 D Electric field for dipole correction = 0.000000 -0.000000 0.001636 Ry/Bohr/e siesta: 24 -117980.0482 -117980.0464 -117980.1324 0.0005 -4.9173 Dipole moment in unit cell = -0.0000 0.0000 -5.9203 D Electric field for dipole correction = 0.000000 -0.000000 0.001636 Ry/Bohr/e siesta: E_KS(eV) = -117980.0465 siesta: Atomic forces (eV/Ang): 1 -0.128481 0.004278 -0.003714 2 -0.030294 -0.121198 -0.003669 3 0.050700 0.064464 0.040256 4 -0.231537 0.023726 -0.192699 5 -0.047623 -0.031005 0.054173 6 -0.034085 -0.000823 0.045182 7 0.028533 -0.050644 0.169739 8 -0.030899 -0.036752 0.105884 9 0.007479 0.180709 -0.153378 10 -0.019666 -0.017277 -0.002223 11 0.010633 0.155445 0.045214 12 0.014005 -0.148964 0.105925 13 -0.055640 0.067550 -0.007687 14 0.040834 -0.053503 0.012030 15 -0.102319 0.102562 0.014899 16 0.059244 0.098673 0.021539 17 0.026043 -0.021197 0.084383 18 -0.093905 0.188121 0.032826 19 -0.017252 -0.027708 -0.025639 20 -0.146734 0.109559 0.054150 21 0.046572 -0.236558 0.035331 22 -0.170793 0.044772 -0.281548 23 -0.027687 -0.020411 -0.086775 24 0.048594 0.160775 0.006572 25 0.051809 -0.001134 -0.063413 26 -0.012621 -0.038747 -0.014366 27 0.031088 0.051560 -0.116327 28 0.019497 0.027658 -0.002899 29 -0.059795 0.031895 -0.029339 30 0.028243 -0.091781 -0.001543 31 -0.007078 0.027589 -0.015545 32 0.074452 0.019015 0.050886 33 -0.001561 0.048594 -0.021575 34 0.029993 0.080414 -0.435347 35 0.002818 0.038500 -0.033583 36 -0.012089 -0.023714 -0.018748 37 -0.003562 0.040527 -0.057080 38 0.002424 -0.011758 0.063657 39 0.027396 -0.053764 -0.040912 40 -0.031712 -0.023118 -0.016809 41 -0.070718 -0.044395 0.017434 42 0.036795 0.006511 -0.000989 43 0.012434 0.015625 -0.029328 44 0.032043 0.036645 -0.048397 45 0.017116 0.019938 -0.003976 46 -0.064591 0.011158 -0.077429 47 -0.015438 0.018672 -0.025466 48 0.005488 0.009026 -0.079659 49 0.071606 0.055745 0.803309 50 0.074198 -0.114090 0.539742 51 0.008042 -0.141853 -0.215145 52 -0.001132 -0.111312 0.536387 53 -0.070423 0.049648 0.539585 54 -0.068482 -0.098783 0.439549 55 -0.014158 0.010703 0.491885 56 0.011168 -0.072706 0.773175 57 0.045061 0.093233 0.605436 58 -0.107035 0.091197 -0.002055 59 -0.040850 0.079178 0.655712 60 0.105226 0.088707 0.164495 61 -0.039581 0.041352 0.148676 62 -0.087941 -0.082490 -0.005513 63 0.032050 0.059733 0.123964 64 0.068703 -0.017578 -0.018279 65 0.016657 0.054432 0.111840 66 0.026859 0.010013 0.183707 67 0.069014 -0.103042 -0.141077 68 0.020534 0.054732 -0.151801 69 -0.112042 -0.074346 -0.118230 70 -0.035667 0.087160 -0.153009 71 0.048528 -0.071899 0.010707 72 0.018961 0.015011 -0.014057 73 0.009039 -0.002665 -0.056069 74 0.011760 0.018376 -0.030749 75 -0.005964 -0.004405 -0.051369 76 -0.007351 0.011314 -0.018696 77 0.000789 -0.006013 -0.041812 78 0.000403 0.010936 0.028469 79 -0.004526 0.018073 0.005672 80 -0.008494 -0.012232 0.014476 81 0.011213 0.014469 -0.007697 82 0.010929 -0.014494 0.012813 83 -0.003496 0.012953 -0.008683 84 -0.001189 -0.009834 0.012672 85 -0.004714 0.034400 0.100807 86 -0.015820 0.041901 0.072296 87 0.002337 0.036780 0.108093 88 0.010970 0.042146 0.080294 89 0.000337 0.032868 0.114624 90 0.001858 0.035552 0.098313 91 -0.002190 -0.036811 -0.108057 92 -0.000922 -0.009908 -0.109452 93 -0.003915 -0.024291 -0.096246 94 -0.002493 -0.009325 -0.101834 95 0.005204 -0.026622 -0.105796 96 0.002939 -0.003450 -0.101248 97 -0.001127 0.023321 0.152942 98 -0.001996 0.019800 0.161607 99 0.001355 0.023545 0.152664 100 0.003779 0.020627 0.160591 101 0.000326 0.021718 0.150302 102 -0.000112 0.020685 0.156655 103 0.003420 -0.015178 0.013133 104 0.003183 -0.020831 0.013859 105 -0.002912 -0.014964 0.012163 106 -0.001959 -0.020306 0.011593 107 -0.000035 -0.011815 0.017804 108 0.000032 -0.018901 0.016450 109 0.001170 -0.169847 -0.167194 110 0.002383 -0.170690 -0.170999 111 -0.000248 -0.168866 -0.168123 112 -0.000526 -0.169085 -0.173545 113 -0.002072 -0.168159 -0.168151 114 -0.002862 -0.171011 -0.170439 115 -0.002407 0.067521 -0.202575 116 -0.002189 0.072191 -0.203742 117 -0.000151 0.067643 -0.200479 118 -0.000707 0.069515 -0.203474 119 0.002227 0.065043 -0.203726 120 0.000984 0.071995 -0.203555 121 -0.000551 0.067382 -0.342468 122 -0.000828 0.066394 -0.339001 123 0.000394 0.068252 -0.337012 124 0.000848 0.067363 -0.335726 125 0.000043 0.067116 -0.349880 126 0.000256 0.064832 -0.350026 127 -0.000054 -0.029978 -0.205330 128 -0.000131 -0.030607 -0.207613 129 0.000064 -0.030834 -0.210289 130 0.000076 -0.031058 -0.209814 131 0.000001 -0.028725 -0.197001 132 -0.000018 -0.028934 -0.196041 133 -0.050197 -0.262667 -0.395500 ---------------------------------------- Tot -0.716394 0.064458 -0.702100 ---------------------------------------- Max 0.803309 Res 0.131496 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.435347 constrained Stress-tensor-Voigt (kbar): -17.00 -16.71 -6.71 0.22 -0.17 0.36 (Free)E + p*V (eV/cell) -117935.5533 Target enthalpy (eV/cell) -117980.1325 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 1.852 -0.030 1.637 1.914 1.664 -0.076 -0.145 -0.079 0.006 0.006 0.004 0.006 0.006 2 6.747 1.849 -0.028 1.641 1.900 1.647 -0.077 -0.138 -0.075 0.006 0.006 0.004 0.006 0.007 3 6.747 1.848 -0.027 1.654 1.911 1.624 -0.074 -0.139 -0.078 0.006 0.006 0.003 0.006 0.007 4 6.721 1.823 -0.021 1.753 1.660 1.739 -0.087 -0.076 -0.098 0.007 0.005 0.003 0.007 0.006 5 6.734 1.849 -0.026 1.641 1.901 1.626 -0.076 -0.136 -0.074 0.007 0.006 0.004 0.006 0.007 6 6.760 1.854 -0.031 1.631 1.911 1.658 -0.077 -0.140 -0.075 0.006 0.006 0.004 0.006 0.006 7 6.772 1.842 -0.028 1.642 1.929 1.659 -0.076 -0.146 -0.079 0.006 0.006 0.003 0.006 0.007 8 6.744 1.846 -0.026 1.645 1.900 1.642 -0.078 -0.137 -0.075 0.006 0.006 0.003 0.006 0.006 9 6.710 1.822 -0.018 1.709 1.659 1.767 -0.096 -0.076 -0.083 0.004 0.007 0.003 0.004 0.008 10 6.768 1.854 -0.031 1.673 1.913 1.630 -0.081 -0.145 -0.075 0.006 0.006 0.004 0.006 0.006 11 6.742 1.847 -0.027 1.653 1.904 1.626 -0.075 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 12 6.728 1.813 -0.016 1.740 1.678 1.741 -0.083 -0.080 -0.092 0.007 0.004 0.003 0.007 0.005 25 6.794 1.860 -0.041 1.749 1.752 1.745 -0.100 -0.107 -0.097 0.006 0.007 0.005 0.008 0.006 26 6.791 1.860 -0.040 1.745 1.753 1.744 -0.099 -0.107 -0.098 0.006 0.007 0.005 0.008 0.006 27 6.783 1.861 -0.040 1.762 1.728 1.738 -0.102 -0.102 -0.095 0.006 0.007 0.006 0.007 0.006 28 6.784 1.861 -0.040 1.748 1.730 1.753 -0.097 -0.103 -0.100 0.006 0.007 0.006 0.008 0.006 29 6.783 1.860 -0.039 1.760 1.728 1.739 -0.101 -0.102 -0.095 0.006 0.007 0.006 0.007 0.006 30 6.789 1.860 -0.040 1.751 1.736 1.751 -0.098 -0.104 -0.100 0.006 0.007 0.006 0.008 0.006 31 6.798 1.860 -0.041 1.751 1.754 1.746 -0.099 -0.108 -0.099 0.006 0.008 0.005 0.007 0.006 32 6.785 1.861 -0.040 1.744 1.739 1.748 -0.098 -0.104 -0.097 0.006 0.007 0.006 0.007 0.006 33 6.791 1.860 -0.040 1.746 1.753 1.741 -0.097 -0.107 -0.098 0.006 0.008 0.005 0.007 0.006 34 6.814 1.875 -0.050 1.794 1.673 1.790 -0.113 -0.080 -0.112 0.007 0.009 0.007 0.008 0.007 35 6.800 1.860 -0.042 1.752 1.757 1.747 -0.100 -0.109 -0.099 0.006 0.008 0.005 0.007 0.006 36 6.779 1.861 -0.039 1.747 1.729 1.747 -0.098 -0.102 -0.098 0.006 0.007 0.006 0.007 0.006 49 6.806 1.855 -0.040 1.757 1.750 1.757 -0.100 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 50 6.813 1.855 -0.041 1.765 1.750 1.759 -0.103 -0.104 -0.102 0.007 0.008 0.006 0.007 0.006 51 6.832 1.856 -0.045 1.777 1.757 1.770 -0.108 -0.103 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.814 1.855 -0.041 1.768 1.749 1.760 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.007 0.006 53 6.815 1.855 -0.041 1.763 1.750 1.764 -0.103 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 54 6.816 1.855 -0.041 1.767 1.750 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 1.759 -0.102 -0.108 -0.101 0.007 0.008 0.006 0.008 0.007 56 6.808 1.856 -0.041 1.757 1.755 1.757 -0.101 -0.107 -0.101 0.007 0.007 0.006 0.007 0.007 57 6.810 1.856 -0.041 1.757 1.753 1.760 -0.101 -0.107 -0.101 0.007 0.007 0.006 0.008 0.007 58 6.830 1.856 -0.044 1.769 1.759 1.773 -0.106 -0.106 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.810 1.856 -0.041 1.756 1.756 1.758 -0.101 -0.108 -0.101 0.007 0.007 0.006 0.008 0.007 60 6.827 1.856 -0.043 1.766 1.760 1.770 -0.105 -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 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 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 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 1.772 1.763 1.768 -0.108 -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 1.767 -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 1.767 -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 1.748 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 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.765 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 1.736 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 11.142 0.331 0.240 1.961 1.976 1.964 1.977 1.952 0.010 0.008 0.010 0.008 0.010 0.230 0.234 0.231 14 11.141 0.327 0.246 1.960 1.974 1.963 1.974 1.949 0.010 0.009 0.011 0.009 0.010 0.228 0.238 0.233 15 11.175 0.377 0.221 1.965 1.977 1.970 1.982 1.963 0.009 0.008 0.009 0.006 0.008 0.237 0.233 0.210 16 11.167 0.366 0.225 1.958 1.980 1.969 1.975 1.969 0.008 0.007 0.009 0.008 0.009 0.210 0.234 0.239 17 11.173 0.376 0.220 1.966 1.976 1.969 1.981 1.962 0.009 0.009 0.009 0.006 0.008 0.233 0.234 0.213 18 11.158 0.352 0.230 1.959 1.979 1.970 1.974 1.967 0.008 0.007 0.009 0.008 0.009 0.213 0.235 0.236 19 11.133 0.323 0.247 1.951 1.974 1.963 1.973 1.955 0.011 0.009 0.011 0.009 0.011 0.231 0.235 0.229 20 11.173 0.371 0.222 1.970 1.977 1.972 1.977 1.961 0.008 0.007 0.009 0.007 0.008 0.226 0.235 0.220 21 11.140 0.329 0.243 1.943 1.974 1.964 1.976 1.966 0.010 0.009 0.011 0.008 0.011 0.233 0.236 0.226 22 11.185 0.357 0.312 1.982 1.976 1.938 1.974 1.983 0.005 0.010 0.007 0.009 0.005 0.218 0.202 0.207 23 11.131 0.321 0.247 1.950 1.974 1.963 1.973 1.957 0.011 0.009 0.011 0.009 0.011 0.231 0.235 0.229 24 11.185 0.382 0.222 1.970 1.980 1.972 1.979 1.961 0.008 0.007 0.009 0.006 0.008 0.231 0.236 0.216 37 11.212 0.416 0.196 1.975 1.980 1.975 1.979 1.974 0.006 0.005 0.008 0.006 0.006 0.229 0.223 0.235 38 11.192 0.381 0.213 1.975 1.979 1.974 1.979 1.974 0.006 0.006 0.008 0.006 0.006 0.234 0.224 0.229 39 11.184 0.324 0.254 1.978 1.978 1.971 1.977 1.974 0.005 0.004 0.006 0.006 0.006 0.225 0.237 0.239 40 11.199 0.389 0.210 1.974 1.978 1.973 1.978 1.974 0.006 0.006 0.008 0.006 0.006 0.236 0.226 0.229 41 11.198 0.391 0.207 1.976 1.979 1.973 1.978 1.974 0.006 0.005 0.008 0.006 0.006 0.229 0.225 0.235 42 11.191 0.374 0.217 1.975 1.979 1.973 1.978 1.974 0.006 0.005 0.008 0.006 0.006 0.235 0.225 0.231 43 11.184 0.374 0.216 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.231 0.222 0.233 44 11.215 0.407 0.202 1.977 1.979 1.975 1.978 1.973 0.006 0.006 0.008 0.006 0.006 0.233 0.225 0.236 45 11.200 0.392 0.208 1.973 1.979 1.974 1.978 1.976 0.006 0.005 0.008 0.006 0.006 0.230 0.223 0.236 46 11.183 0.346 0.236 1.975 1.978 1.973 1.978 1.976 0.006 0.006 0.007 0.005 0.005 0.232 0.230 0.229 47 11.199 0.390 0.209 1.973 1.979 1.974 1.978 1.977 0.006 0.006 0.008 0.006 0.006 0.229 0.223 0.236 48 11.186 0.328 0.250 1.976 1.977 1.972 1.978 1.976 0.005 0.005 0.007 0.005 0.005 0.234 0.237 0.230 61 11.168 0.330 0.237 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 62 11.176 0.331 0.238 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.233 0.232 0.232 63 11.169 0.330 0.237 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 64 11.174 0.329 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 0.233 65 11.171 0.332 0.236 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 11.146 0.310 0.245 1.976 1.979 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.228 0.220 0.230 67 11.177 0.343 0.231 1.976 1.980 1.974 1.979 1.976 0.006 0.005 0.006 0.005 0.006 0.232 0.231 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 0.230 0.231 0.231 69 11.179 0.345 0.230 1.976 1.980 1.973 1.979 1.976 0.006 0.005 0.006 0.005 0.006 0.232 0.231 0.230 70 11.178 0.344 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 71 11.173 0.346 0.228 1.976 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.232 0.228 0.229 72 11.174 0.346 0.228 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 0.006 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 11.170 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 0.322 0.244 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 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 0.227 0.228 0.228 92 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 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 0.372 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 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 0.201 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 2.030 0.620 0.030 0.226 0.196 0.229 0.097 0.090 0.096 0.104 0.076 0.078 0.080 0.108 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1326 MB siesta: ============================== Begin CG move = 31 ============================== outcoor: Atomic coordinates (fractional): 0.49044144 0.41955036 0.37916208 1 1 O 0.48487802 0.92183290 0.37691858 1 2 O 0.98597351 0.16896204 0.37667394 1 3 O 1.01451005 0.65629789 0.38372363 1 4 O 0.65369364 0.16862392 0.37553063 1 5 O 0.65694495 0.67430045 0.38015224 1 6 O 0.81942234 0.42097319 0.37779531 1 7 O 0.82229371 0.92015167 0.37567456 1 8 O 0.15489060 0.44701166 0.38356984 1 9 O 0.15674482 0.91477951 0.38033092 1 10 O 0.31539988 0.16869074 0.37609367 1 11 O 0.30732815 0.66263919 0.38383662 1 12 O 0.65324445 0.33650763 0.36750516 2 13 Zn 0.65167927 0.83898102 0.36727129 2 14 Zn 0.98547696 0.33521842 0.36930103 2 15 Zn 0.99078572 0.83444414 0.36959924 2 16 Zn 0.32135113 0.33794886 0.36968521 2 17 Zn 0.32057291 0.83192086 0.36911272 2 18 Zn 0.48493104 0.08774714 0.36663792 2 19 Zn 0.49448188 0.58641715 0.36916244 2 20 Zn 0.15016484 0.07900590 0.36711139 2 21 Zn 0.13336745 0.57579212 0.35208768 2 22 Zn 0.81965685 0.08705586 0.36613936 2 23 Zn 0.81683851 0.58631069 0.36929838 2 24 Zn 0.65039333 0.33138627 0.32383798 1 25 O 0.65096065 0.82912250 0.32376801 1 26 O 0.98846375 0.33346241 0.32592499 1 27 O 0.98695930 0.82867146 0.32604777 1 28 O 0.31674017 0.33267932 0.32570533 1 29 O 0.31681186 0.83117097 0.32551529 1 30 O 0.48421261 0.08066534 0.32297395 1 31 O 0.48282559 0.58269469 0.32491968 1 32 O 0.15028411 0.08003419 0.32354987 1 33 O 0.15135819 0.58219449 0.31452062 1 34 O 0.81881396 0.08134796 0.32278446 1 35 O 0.82282276 0.58513489 0.32560203 1 36 O 0.81878741 0.41350022 0.31107510 2 37 Zn 0.81845589 0.91276999 0.31059512 2 38 Zn 0.15207582 0.40220476 0.30769188 2 39 Zn 0.15129863 0.91300556 0.31010301 2 40 Zn 0.48411313 0.41393346 0.31004252 2 41 Zn 0.48393488 0.91296333 0.30999593 2 42 Zn 0.65095766 0.16338046 0.30926896 2 43 Zn 0.65141636 0.66223850 0.30958078 2 44 Zn 0.31732117 0.16426174 0.30955533 2 45 Zn 0.32980486 0.67205375 0.30771572 2 46 Zn 0.98497276 0.16599769 0.30952282 2 47 Zn 0.97347854 0.67305620 0.30717818 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 0.16659792 0.59156249 0.40061647 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 -5.2070 D Electric field for dipole correction = 0.000000 -0.000000 0.001439 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117980.0719 -117980.0555 -117980.1415 0.0671 -4.8932 Dipole moment in unit cell = -0.0000 0.0000 -15.7405 D Electric field for dipole correction = 0.000000 -0.000000 0.004351 Ry/Bohr/e siesta: 2 -117984.8425 -117979.4060 -117979.4952 1.7470 -3.3512 Dipole moment in unit cell = -0.0000 0.0000 -5.6383 D Electric field for dipole correction = 0.000000 -0.000000 0.001558 Ry/Bohr/e siesta: 3 -117980.0562 -117980.0485 -117980.1009 0.0576 -4.8632 Dipole moment in unit cell = -0.0000 0.0000 -5.7506 D Electric field for dipole correction = 0.000000 -0.000000 0.001589 Ry/Bohr/e siesta: 4 -117980.0534 -117980.0457 -117980.1276 0.0536 -4.8561 Dipole moment in unit cell = -0.0000 0.0000 -5.9076 D Electric field for dipole correction = 0.000000 -0.000000 0.001633 Ry/Bohr/e siesta: 5 -117980.0445 -117980.0398 -117980.1206 0.0440 -4.8526 Dipole moment in unit cell = -0.0000 0.0000 -5.8411 D Electric field for dipole correction = 0.000000 -0.000000 0.001614 Ry/Bohr/e siesta: 6 -117980.0253 -117980.0301 -117980.1100 0.0362 -4.8873 Dipole moment in unit cell = -0.0000 0.0000 -5.8322 D Electric field for dipole correction = 0.000000 -0.000000 0.001612 Ry/Bohr/e siesta: 7 -117980.0236 -117980.0289 -117980.1124 0.0310 -4.8910 Dipole moment in unit cell = -0.0000 0.0000 -6.0332 D Electric field for dipole correction = 0.000000 -0.000000 0.001668 Ry/Bohr/e siesta: 8 -117980.0172 -117980.0076 -117980.0915 0.0179 -4.9025 Dipole moment in unit cell = -0.0000 0.0000 -6.0466 D Electric field for dipole correction = 0.000000 -0.000000 0.001671 Ry/Bohr/e siesta: 9 -117980.0176 -117979.9984 -117980.0827 0.0272 -4.9123 Dipole moment in unit cell = -0.0000 0.0000 -6.0295 D Electric field for dipole correction = 0.000000 -0.000000 0.001667 Ry/Bohr/e siesta: 10 -117980.0175 -117979.9947 -117980.0802 0.0173 -4.9182 Dipole moment in unit cell = -0.0000 0.0000 -6.0284 D Electric field for dipole correction = 0.000000 -0.000000 0.001666 Ry/Bohr/e siesta: 11 -117980.0185 -117979.9900 -117980.0741 0.0171 -4.9223 Dipole moment in unit cell = -0.0000 0.0000 -5.9191 D Electric field for dipole correction = 0.000000 -0.000000 0.001636 Ry/Bohr/e siesta: 12 -117980.0157 -117979.9908 -117980.0751 0.0132 -4.9265 Dipole moment in unit cell = -0.0000 0.0000 -5.8341 D Electric field for dipole correction = 0.000000 -0.000000 0.001613 Ry/Bohr/e siesta: 13 -117980.0151 -117979.9918 -117980.0773 0.0142 -4.9262 Dipole moment in unit cell = -0.0000 0.0000 -5.8753 D Electric field for dipole correction = 0.000000 -0.000000 0.001624 Ry/Bohr/e siesta: 14 -117980.0150 -117979.9934 -117980.0792 0.0080 -4.9049 Dipole moment in unit cell = -0.0000 0.0000 -5.8474 D Electric field for dipole correction = 0.000000 -0.000000 0.001616 Ry/Bohr/e siesta: 15 -117980.0147 -117979.9940 -117980.0778 0.0060 -4.9072 Dipole moment in unit cell = -0.0000 0.0000 -5.8152 D Electric field for dipole correction = 0.000000 -0.000000 0.001607 Ry/Bohr/e siesta: 16 -117980.0141 -117979.9961 -117980.0803 0.0044 -4.9069 Dipole moment in unit cell = -0.0000 0.0000 -5.8224 D Electric field for dipole correction = 0.000000 -0.000000 0.001609 Ry/Bohr/e siesta: 17 -117980.0143 -117979.9971 -117980.0816 0.0051 -4.9043 Dipole moment in unit cell = -0.0000 0.0000 -5.8211 D Electric field for dipole correction = 0.000000 -0.000000 0.001609 Ry/Bohr/e siesta: 18 -117980.0139 -117979.9994 -117980.0836 0.0032 -4.9036 Dipole moment in unit cell = -0.0000 0.0000 -5.8490 D Electric field for dipole correction = 0.000000 -0.000000 0.001617 Ry/Bohr/e siesta: 19 -117980.0140 -117980.0011 -117980.0854 0.0029 -4.9015 Dipole moment in unit cell = -0.0000 0.0000 -5.8459 D Electric field for dipole correction = 0.000000 -0.000000 0.001616 Ry/Bohr/e siesta: 20 -117980.0140 -117980.0018 -117980.0857 0.0022 -4.9021 Dipole moment in unit cell = -0.0000 0.0000 -5.8344 D Electric field for dipole correction = 0.000000 -0.000000 0.001613 Ry/Bohr/e siesta: 21 -117980.0138 -117980.0031 -117980.0871 0.0030 -4.9038 Dipole moment in unit cell = -0.0000 0.0000 -5.8271 D Electric field for dipole correction = 0.000000 -0.000000 0.001611 Ry/Bohr/e siesta: 22 -117980.0137 -117980.0036 -117980.0878 0.0029 -4.9050 Dipole moment in unit cell = -0.0000 0.0000 -5.8272 D Electric field for dipole correction = 0.000000 -0.000000 0.001611 Ry/Bohr/e siesta: 23 -117980.0136 -117980.0048 -117980.0891 0.0017 -4.9055 Dipole moment in unit cell = -0.0000 0.0000 -5.8275 D Electric field for dipole correction = 0.000000 -0.000000 0.001611 Ry/Bohr/e siesta: 24 -117980.0135 -117980.0053 -117980.0897 0.0014 -4.9059 Dipole moment in unit cell = -0.0000 0.0000 -5.8335 D Electric field for dipole correction = 0.000000 -0.000000 0.001612 Ry/Bohr/e siesta: 25 -117980.0134 -117980.0064 -117980.0908 0.0008 -4.9062 Dipole moment in unit cell = -0.0000 0.0000 -5.8325 D Electric field for dipole correction = 0.000000 -0.000000 0.001612 Ry/Bohr/e siesta: 26 -117980.0135 -117980.0069 -117980.0912 0.0008 -4.9064 Dipole moment in unit cell = -0.0000 0.0000 -5.8346 D Electric field for dipole correction = 0.000000 -0.000000 0.001613 Ry/Bohr/e siesta: 27 -117980.0134 -117980.0075 -117980.0919 0.0010 -4.9063 Dipole moment in unit cell = -0.0000 0.0000 -5.8348 D Electric field for dipole correction = 0.000000 -0.000000 0.001613 Ry/Bohr/e siesta: 28 -117980.0135 -117980.0099 -117980.0943 0.0004 -4.9063 Dipole moment in unit cell = -0.0000 0.0000 -5.8353 D Electric field for dipole correction = 0.000000 -0.000000 0.001613 Ry/Bohr/e siesta: E_KS(eV) = -117980.0100 siesta: Atomic forces (eV/Ang): 1 -0.507436 0.269099 0.016622 2 0.034544 -0.289654 -0.012080 3 0.305860 -0.059377 0.080073 4 0.284333 -0.051794 0.093813 5 -0.186257 0.095769 0.146499 6 -0.157765 0.063257 -0.043254 7 0.276040 -0.183985 0.122814 8 -0.016217 -0.276052 0.099782 9 0.132069 0.026854 0.084430 10 -0.156407 0.122906 -0.068884 11 -0.084282 0.243856 0.060559 12 -0.178641 -0.548366 0.288430 13 -0.045830 0.154630 0.035298 14 0.031531 -0.192853 0.111561 15 -0.201380 0.354560 0.183927 16 0.081447 0.142643 0.055695 17 0.089779 -0.025276 -0.056933 18 -0.148281 0.186024 0.062715 19 -0.200419 -0.039879 -0.018990 20 -0.059042 0.076052 0.122032 21 0.162575 -0.151979 0.247903 22 -0.384677 0.116303 0.646374 23 -0.002551 -0.055693 -0.110045 24 0.141588 0.369654 0.118418 25 0.102037 -0.043178 -0.134975 26 -0.033762 -0.038782 -0.072139 27 -0.023219 0.092839 -0.196718 28 -0.008446 -0.011437 -0.137991 29 -0.052690 0.050081 -0.147246 30 0.059237 -0.309801 -0.028424 31 -0.028837 0.050434 -0.081616 32 0.105637 0.006239 0.088540 33 0.027972 0.068663 -0.115398 34 0.119782 0.070233 -0.473193 35 -0.012885 0.051494 -0.132254 36 -0.059096 -0.151602 -0.114578 37 -0.004803 0.110538 -0.005846 38 0.042225 -0.034525 0.068961 39 0.057792 0.064500 0.060727 40 -0.079528 -0.053745 -0.044622 41 -0.123385 -0.082240 0.053967 42 0.060688 -0.004479 -0.027515 43 0.002201 0.080977 -0.085280 44 0.064267 -0.001470 -0.029195 45 0.034510 0.041520 0.046188 46 -0.182036 -0.097455 -0.177186 47 -0.031995 0.021659 -0.027792 48 0.008955 -0.174815 -0.033006 49 0.074254 0.057208 0.794571 50 0.075865 -0.117610 0.614201 51 0.005424 -0.188160 -0.337109 52 -0.004208 -0.101690 0.586204 53 -0.071201 0.046965 0.562532 54 -0.063241 -0.095229 0.476320 55 -0.010367 0.012042 0.521461 56 0.015518 -0.075088 0.786353 57 0.048951 0.102614 0.618950 58 -0.145798 0.121758 -0.083342 59 -0.048455 0.082205 0.687007 60 0.144074 0.116374 0.154854 61 -0.048367 0.027918 0.147186 62 -0.079908 -0.070786 -0.015124 63 0.041241 0.054319 0.120053 64 0.047900 -0.011039 -0.020571 65 0.016183 0.043186 0.100271 66 0.040421 0.026669 0.226977 67 0.076910 -0.097485 -0.159063 68 0.020411 0.042267 -0.151533 69 -0.106459 -0.074621 -0.139949 70 -0.040733 0.095367 -0.162870 71 0.035792 -0.082784 0.005981 72 0.024123 0.026646 -0.015308 73 0.010678 -0.000193 -0.054989 74 0.011359 0.015236 -0.025888 75 -0.007513 -0.002491 -0.048805 76 -0.004436 0.008778 -0.020153 77 0.000576 -0.003174 -0.036855 78 -0.002020 0.007509 0.031896 79 -0.004755 0.016915 0.009432 80 -0.009056 -0.008933 0.010664 81 0.009833 0.014595 -0.001045 82 0.011736 -0.013449 0.010048 83 -0.001900 0.013847 -0.004350 84 -0.001443 -0.010978 0.012838 85 -0.005642 0.032743 0.097925 86 -0.015136 0.044452 0.072019 87 0.003080 0.036198 0.105322 88 0.012144 0.044032 0.083503 89 0.000583 0.031889 0.114344 90 0.000021 0.036718 0.096714 91 -0.001258 -0.035579 -0.110168 92 -0.000437 -0.012821 -0.109469 93 -0.004893 -0.023634 -0.099468 94 -0.001812 -0.010473 -0.100854 95 0.005303 -0.024493 -0.106741 96 0.001807 -0.005226 -0.100958 97 -0.001296 0.023559 0.153637 98 -0.002199 0.019454 0.161347 99 0.001506 0.024040 0.153629 100 0.003598 0.020201 0.160765 101 0.000328 0.022035 0.150919 102 0.000287 0.020535 0.156647 103 0.003624 -0.015452 0.013910 104 0.003101 -0.020436 0.013713 105 -0.002919 -0.015429 0.012348 106 -0.001740 -0.019881 0.011358 107 -0.000260 -0.012233 0.018651 108 -0.000115 -0.018306 0.016087 109 0.001156 -0.170293 -0.167504 110 0.002321 -0.170505 -0.170890 111 -0.000122 -0.169374 -0.168603 112 -0.000342 -0.168629 -0.173696 113 -0.002182 -0.168627 -0.168374 114 -0.002982 -0.170660 -0.170726 115 -0.002413 0.067477 -0.203007 116 -0.002106 0.072246 -0.203651 117 -0.000365 0.067610 -0.200707 118 -0.000776 0.069459 -0.203434 119 0.002434 0.065035 -0.203983 120 0.000978 0.071956 -0.203315 121 -0.000546 0.067385 -0.342426 122 -0.000821 0.066401 -0.339040 123 0.000437 0.068323 -0.336896 124 0.000861 0.067336 -0.335745 125 0.000004 0.067213 -0.349808 126 0.000215 0.064818 -0.350055 127 -0.000055 -0.030013 -0.205356 128 -0.000133 -0.030617 -0.207647 129 0.000065 -0.030857 -0.210304 130 0.000091 -0.031061 -0.209857 131 0.000001 -0.028737 -0.197020 132 -0.000028 -0.028938 -0.196076 133 -0.211336 0.092022 -1.357918 ---------------------------------------- Tot -0.901379 -0.118086 -0.189851 ---------------------------------------- Max 1.357918 Res 0.170796 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.357918 constrained Stress-tensor-Voigt (kbar): -16.77 -16.62 -6.73 0.21 -0.20 0.40 (Free)E + p*V (eV/cell) -117935.8426 Target enthalpy (eV/cell) -117980.0944 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 1.850 -0.029 1.637 1.920 1.660 -0.077 -0.146 -0.078 0.006 0.006 0.004 0.006 0.006 2 6.745 1.849 -0.027 1.637 1.901 1.647 -0.076 -0.137 -0.076 0.006 0.006 0.004 0.006 0.007 3 6.749 1.848 -0.028 1.652 1.914 1.626 -0.073 -0.140 -0.078 0.006 0.006 0.004 0.006 0.007 4 6.711 1.824 -0.020 1.753 1.656 1.725 -0.087 -0.075 -0.093 0.007 0.005 0.003 0.007 0.006 5 6.739 1.848 -0.026 1.640 1.910 1.625 -0.076 -0.137 -0.074 0.007 0.006 0.004 0.006 0.007 6 6.755 1.856 -0.031 1.624 1.909 1.660 -0.077 -0.140 -0.075 0.006 0.006 0.004 0.006 0.006 7 6.768 1.844 -0.028 1.637 1.925 1.662 -0.075 -0.146 -0.079 0.006 0.006 0.004 0.006 0.007 8 6.744 1.846 -0.026 1.642 1.903 1.642 -0.077 -0.137 -0.076 0.006 0.006 0.003 0.006 0.006 9 6.720 1.825 -0.021 1.720 1.661 1.769 -0.099 -0.076 -0.085 0.004 0.007 0.003 0.004 0.008 10 6.762 1.855 -0.031 1.672 1.909 1.627 -0.081 -0.144 -0.074 0.006 0.006 0.004 0.006 0.006 11 6.738 1.848 -0.026 1.652 1.899 1.628 -0.075 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 12 6.720 1.810 -0.014 1.734 1.675 1.738 -0.080 -0.079 -0.089 0.007 0.004 0.003 0.006 0.005 25 6.795 1.860 -0.041 1.750 1.753 1.744 -0.100 -0.107 -0.097 0.006 0.008 0.005 0.008 0.006 26 6.793 1.860 -0.040 1.746 1.754 1.745 -0.099 -0.107 -0.098 0.006 0.007 0.005 0.008 0.006 27 6.787 1.860 -0.040 1.765 1.730 1.741 -0.103 -0.102 -0.096 0.006 0.007 0.006 0.007 0.006 28 6.786 1.861 -0.040 1.750 1.729 1.754 -0.097 -0.102 -0.101 0.006 0.007 0.006 0.008 0.006 29 6.779 1.860 -0.039 1.759 1.726 1.737 -0.101 -0.102 -0.094 0.006 0.007 0.006 0.007 0.006 30 6.791 1.860 -0.041 1.752 1.737 1.751 -0.098 -0.104 -0.100 0.006 0.007 0.006 0.008 0.006 31 6.799 1.860 -0.041 1.753 1.753 1.747 -0.100 -0.108 -0.099 0.006 0.008 0.005 0.008 0.006 32 6.786 1.861 -0.040 1.745 1.739 1.748 -0.098 -0.104 -0.097 0.006 0.007 0.006 0.007 0.006 33 6.793 1.860 -0.040 1.750 1.751 1.745 -0.098 -0.107 -0.099 0.006 0.008 0.005 0.007 0.006 34 6.812 1.880 -0.052 1.793 1.667 1.789 -0.114 -0.078 -0.112 0.007 0.009 0.007 0.009 0.007 35 6.802 1.860 -0.042 1.752 1.758 1.749 -0.100 -0.109 -0.100 0.007 0.008 0.005 0.008 0.006 36 6.780 1.861 -0.039 1.748 1.730 1.748 -0.099 -0.102 -0.099 0.006 0.007 0.006 0.007 0.006 49 6.807 1.855 -0.040 1.758 1.750 1.758 -0.101 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 50 6.811 1.855 -0.041 1.764 1.750 1.758 -0.103 -0.104 -0.102 0.007 0.007 0.006 0.007 0.006 51 6.834 1.857 -0.045 1.779 1.756 1.771 -0.108 -0.103 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.813 1.855 -0.041 1.767 1.748 1.760 -0.103 -0.104 -0.102 0.007 0.008 0.006 0.007 0.006 53 6.815 1.855 -0.041 1.764 1.750 1.764 -0.103 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 54 6.815 1.855 -0.041 1.767 1.749 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 1.757 1.759 -0.101 -0.108 -0.101 0.007 0.008 0.006 0.008 0.007 56 6.809 1.856 -0.041 1.758 1.754 1.757 -0.101 -0.107 -0.101 0.007 0.007 0.006 0.007 0.007 57 6.810 1.856 -0.041 1.758 1.753 1.761 -0.101 -0.107 -0.102 0.007 0.007 0.006 0.008 0.007 58 6.831 1.857 -0.044 1.769 1.759 1.774 -0.106 -0.106 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.810 1.856 -0.041 1.756 1.755 1.759 -0.101 -0.107 -0.101 0.007 0.007 0.006 0.008 0.007 60 6.826 1.856 -0.043 1.765 1.761 1.770 -0.105 -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 1.766 -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 0.006 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 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 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 1.854 -0.043 1.772 1.763 1.768 -0.108 -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 -0.041 1.766 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 1.748 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 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.765 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 1.736 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 11.136 0.319 0.247 1.959 1.975 1.963 1.976 1.950 0.010 0.009 0.011 0.009 0.010 0.230 0.236 0.232 14 11.145 0.331 0.244 1.960 1.974 1.964 1.974 1.950 0.010 0.009 0.011 0.009 0.010 0.228 0.237 0.234 15 11.170 0.371 0.223 1.965 1.977 1.970 1.982 1.962 0.009 0.008 0.009 0.006 0.008 0.237 0.234 0.210 16 11.168 0.369 0.224 1.959 1.981 1.969 1.975 1.967 0.009 0.006 0.009 0.008 0.009 0.211 0.233 0.238 17 11.175 0.385 0.215 1.966 1.977 1.969 1.982 1.962 0.009 0.008 0.009 0.006 0.009 0.232 0.232 0.214 18 11.154 0.346 0.232 1.958 1.978 1.969 1.974 1.967 0.009 0.008 0.009 0.008 0.009 0.215 0.236 0.236 19 11.126 0.317 0.250 1.950 1.974 1.962 1.973 1.954 0.011 0.009 0.011 0.010 0.011 0.231 0.235 0.229 20 11.182 0.381 0.218 1.970 1.978 1.973 1.978 1.962 0.008 0.007 0.009 0.007 0.008 0.228 0.235 0.220 21 11.143 0.335 0.239 1.945 1.974 1.964 1.976 1.967 0.010 0.009 0.011 0.008 0.011 0.233 0.235 0.226 22 11.182 0.358 0.310 1.983 1.976 1.938 1.974 1.984 0.005 0.010 0.007 0.009 0.005 0.218 0.199 0.206 23 11.123 0.306 0.256 1.948 1.973 1.962 1.972 1.955 0.011 0.009 0.011 0.010 0.011 0.232 0.237 0.230 24 11.179 0.372 0.225 1.969 1.978 1.971 1.979 1.960 0.008 0.007 0.009 0.006 0.008 0.231 0.237 0.218 37 11.216 0.422 0.193 1.975 1.980 1.975 1.979 1.975 0.006 0.005 0.008 0.006 0.006 0.229 0.224 0.235 38 11.195 0.384 0.212 1.975 1.979 1.974 1.979 1.974 0.006 0.005 0.008 0.006 0.006 0.235 0.224 0.230 39 11.184 0.320 0.257 1.978 1.978 1.970 1.977 1.974 0.005 0.004 0.006 0.006 0.006 0.225 0.238 0.239 40 11.198 0.387 0.211 1.975 1.978 1.973 1.978 1.975 0.006 0.006 0.008 0.006 0.006 0.236 0.226 0.229 41 11.200 0.395 0.205 1.976 1.979 1.973 1.978 1.974 0.006 0.005 0.008 0.006 0.006 0.229 0.225 0.235 42 11.191 0.372 0.218 1.975 1.979 1.973 1.978 1.974 0.006 0.005 0.008 0.006 0.006 0.235 0.225 0.230 43 11.186 0.376 0.215 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.230 0.222 0.233 44 11.217 0.408 0.201 1.977 1.979 1.975 1.978 1.973 0.006 0.005 0.008 0.006 0.006 0.233 0.226 0.236 45 11.204 0.397 0.206 1.974 1.979 1.974 1.978 1.976 0.006 0.005 0.008 0.006 0.006 0.231 0.223 0.236 46 11.185 0.346 0.237 1.975 1.978 1.973 1.979 1.976 0.006 0.006 0.007 0.005 0.005 0.232 0.232 0.229 47 11.198 0.388 0.210 1.973 1.978 1.974 1.978 1.977 0.006 0.006 0.008 0.006 0.006 0.229 0.224 0.236 48 11.185 0.319 0.257 1.976 1.977 1.971 1.978 1.977 0.005 0.005 0.007 0.005 0.005 0.234 0.238 0.230 61 11.169 0.331 0.236 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 11.176 0.331 0.238 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.233 0.232 0.232 63 11.169 0.330 0.237 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 64 11.174 0.329 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 0.233 65 11.171 0.333 0.236 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 11.143 0.308 0.246 1.976 1.979 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.228 0.219 0.230 67 11.178 0.342 0.232 1.976 1.980 1.974 1.979 1.976 0.006 0.005 0.006 0.005 0.006 0.232 0.231 0.229 68 11.178 0.344 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.231 0.231 69 11.179 0.345 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.231 0.230 70 11.180 0.344 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 0.232 71 11.173 0.346 0.228 1.976 1.980 1.973 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.228 0.229 72 11.175 0.347 0.228 1.976 1.980 1.973 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.230 0.229 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 0.245 1.975 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 0.233 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 0.227 0.228 0.228 92 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 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 0.372 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 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 0.201 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 2.043 0.655 0.028 0.223 0.202 0.229 0.095 0.081 0.098 0.100 0.070 0.078 0.079 0.105 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1331 MB siesta: ============================== Begin CG move = 32 ============================== outcoor: Atomic coordinates (fractional): 0.48830796 0.42066894 0.37931421 1 1 O 0.48533062 0.92158282 0.37707339 1 2 O 0.98669410 0.16914286 0.37670171 1 3 O 1.01703522 0.65761656 0.38452474 1 4 O 0.65297583 0.16936610 0.37567636 1 5 O 0.65671671 0.67442689 0.38007628 1 6 O 0.82037783 0.42123715 0.37748159 1 7 O 0.82230860 0.91923714 0.37556646 1 8 O 0.15723230 0.44637473 0.38467363 1 9 O 0.15502310 0.91619435 0.38031250 1 10 O 0.31523811 0.16939190 0.37614681 1 11 O 0.30786244 0.66262248 0.38365788 1 12 O 0.65245751 0.33737082 0.36763057 2 13 Zn 0.65153041 0.83862837 0.36728024 2 14 Zn 0.98624130 0.33607364 0.36960387 2 15 Zn 0.99077558 0.83398695 0.36950799 2 16 Zn 0.32129948 0.33803340 0.36942941 2 17 Zn 0.31954357 0.83467556 0.36913831 2 18 Zn 0.48437699 0.08770539 0.36662775 2 19 Zn 0.49461341 0.58667597 0.36915444 2 20 Zn 0.15059510 0.07980321 0.36731648 2 21 Zn 0.13477683 0.57562137 0.35303614 2 22 Zn 0.81944686 0.08704202 0.36620209 2 23 Zn 0.81743561 0.58710960 0.36951468 2 24 Zn 0.65037723 0.33110186 0.32383127 1 25 O 0.65085915 0.82912269 0.32365815 1 26 O 0.98829602 0.33329751 0.32593688 1 27 O 0.98665954 0.82802963 0.32580815 1 28 O 0.31686081 0.33256253 0.32547761 1 29 O 0.31676923 0.83001374 0.32547605 1 30 O 0.48414127 0.08055092 0.32288232 1 31 O 0.48293232 0.58235802 0.32491995 1 32 O 0.15056951 0.07981478 0.32344086 1 33 O 0.15150505 0.58166068 0.31533128 1 34 O 0.81860913 0.08121660 0.32267915 1 35 O 0.82211604 0.58433878 0.32558436 1 36 O 0.81878758 0.41346251 0.31119140 2 37 Zn 0.81854111 0.91263099 0.31042238 2 38 Zn 0.15183493 0.40266467 0.30784038 2 39 Zn 0.15123495 0.91271716 0.31002448 2 40 Zn 0.48413511 0.41376737 0.31001907 2 41 Zn 0.48377665 0.91276582 0.30994029 2 42 Zn 0.65090467 0.16356383 0.30921034 2 43 Zn 0.65141166 0.66209180 0.30960924 2 44 Zn 0.31733458 0.16414759 0.30954822 2 45 Zn 0.32918967 0.67124334 0.30767127 2 46 Zn 0.98501170 0.16574851 0.30954835 2 47 Zn 0.97371560 0.67173883 0.30726890 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 0.16834481 0.59310726 0.40065260 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 -6.0026 D Electric field for dipole correction = 0.000000 -0.000000 0.001659 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117980.0789 -117979.9983 -117980.0827 0.0697 -4.9349 Dipole moment in unit cell = -0.0000 0.0000 -8.3965 D Electric field for dipole correction = 0.000000 -0.000000 0.002321 Ry/Bohr/e siesta: 2 -117981.2390 -117979.9238 -117980.0123 1.4373 -4.2232 Dipole moment in unit cell = -0.0000 0.0000 -6.1252 D Electric field for dipole correction = 0.000000 -0.000000 0.001693 Ry/Bohr/e siesta: 3 -117980.0736 -117980.0011 -117980.0498 0.0686 -4.9173 Dipole moment in unit cell = -0.0000 0.0000 -6.1635 D Electric field for dipole correction = 0.000000 -0.000000 0.001704 Ry/Bohr/e siesta: 4 -117980.0732 -117980.0033 -117980.0884 0.0665 -4.9082 Dipole moment in unit cell = -0.0000 0.0000 -6.0745 D Electric field for dipole correction = 0.000000 -0.000000 0.001679 Ry/Bohr/e siesta: 5 -117980.0698 -117980.0085 -117980.0928 0.0611 -4.9118 Dipole moment in unit cell = -0.0000 0.0000 -5.8792 D Electric field for dipole correction = 0.000000 -0.000000 0.001625 Ry/Bohr/e siesta: 6 -117980.0664 -117980.0171 -117980.1018 0.0509 -4.9222 Dipole moment in unit cell = -0.0000 0.0000 -5.8748 D Electric field for dipole correction = 0.000000 -0.000000 0.001624 Ry/Bohr/e siesta: 7 -117980.0659 -117980.0233 -117980.1101 0.0436 -4.9140 Dipole moment in unit cell = -0.0000 0.0000 -5.7452 D Electric field for dipole correction = 0.000000 -0.000000 0.001588 Ry/Bohr/e siesta: 8 -117980.0687 -117980.0390 -117980.1248 0.0231 -4.9083 Dipole moment in unit cell = -0.0000 0.0000 -5.7265 D Electric field for dipole correction = 0.000000 -0.000000 0.001583 Ry/Bohr/e siesta: 9 -117980.0690 -117980.0415 -117980.1267 0.0189 -4.9083 Dipole moment in unit cell = -0.0000 0.0000 -5.7993 D Electric field for dipole correction = 0.000000 -0.000000 0.001603 Ry/Bohr/e siesta: 10 -117980.0685 -117980.0452 -117980.1304 0.0127 -4.9018 Dipole moment in unit cell = -0.0000 0.0000 -5.8233 D Electric field for dipole correction = 0.000000 -0.000000 0.001610 Ry/Bohr/e siesta: 11 -117980.0672 -117980.0478 -117980.1317 0.0106 -4.9020 Dipole moment in unit cell = -0.0000 0.0000 -5.8721 D Electric field for dipole correction = 0.000000 -0.000000 0.001623 Ry/Bohr/e siesta: 12 -117980.0652 -117980.0528 -117980.1369 0.0083 -4.9032 Dipole moment in unit cell = -0.0000 0.0000 -5.8831 D Electric field for dipole correction = 0.000000 -0.000000 0.001626 Ry/Bohr/e siesta: 13 -117980.0643 -117980.0546 -117980.1393 0.0059 -4.9061 Dipole moment in unit cell = -0.0000 0.0000 -5.9040 D Electric field for dipole correction = 0.000000 -0.000000 0.001632 Ry/Bohr/e siesta: 14 -117980.0640 -117980.0562 -117980.1413 0.0035 -4.9085 Dipole moment in unit cell = -0.0000 0.0000 -5.8994 D Electric field for dipole correction = 0.000000 -0.000000 0.001631 Ry/Bohr/e siesta: 15 -117980.0636 -117980.0574 -117980.1425 0.0024 -4.9116 Dipole moment in unit cell = -0.0000 0.0000 -5.8960 D Electric field for dipole correction = 0.000000 -0.000000 0.001630 Ry/Bohr/e siesta: 16 -117980.0634 -117980.0582 -117980.1433 0.0026 -4.9135 Dipole moment in unit cell = -0.0000 0.0000 -5.8897 D Electric field for dipole correction = 0.000000 -0.000000 0.001628 Ry/Bohr/e siesta: 17 -117980.0633 -117980.0593 -117980.1447 0.0012 -4.9147 Dipole moment in unit cell = -0.0000 0.0000 -5.8896 D Electric field for dipole correction = 0.000000 -0.000000 0.001628 Ry/Bohr/e siesta: 18 -117980.0633 -117980.0595 -117980.1449 0.0013 -4.9146 Dipole moment in unit cell = -0.0000 0.0000 -5.8919 D Electric field for dipole correction = 0.000000 -0.000000 0.001629 Ry/Bohr/e siesta: 19 -117980.0634 -117980.0602 -117980.1457 0.0017 -4.9134 Dipole moment in unit cell = -0.0000 0.0000 -5.8912 D Electric field for dipole correction = 0.000000 -0.000000 0.001628 Ry/Bohr/e siesta: 20 -117980.0634 -117980.0602 -117980.1456 0.0010 -4.9138 Dipole moment in unit cell = -0.0000 0.0000 -5.8917 D Electric field for dipole correction = 0.000000 -0.000000 0.001628 Ry/Bohr/e siesta: 21 -117980.0634 -117980.0602 -117980.1456 0.0011 -4.9139 Dipole moment in unit cell = -0.0000 0.0000 -5.8950 D Electric field for dipole correction = 0.000000 -0.000000 0.001629 Ry/Bohr/e siesta: 22 -117980.0634 -117980.0611 -117980.1465 0.0009 -4.9133 Dipole moment in unit cell = -0.0000 0.0000 -5.8935 D Electric field for dipole correction = 0.000000 -0.000000 0.001629 Ry/Bohr/e siesta: 23 -117980.0633 -117980.0612 -117980.1466 0.0009 -4.9134 Dipole moment in unit cell = -0.0000 0.0000 -5.8862 D Electric field for dipole correction = 0.000000 -0.000000 0.001627 Ry/Bohr/e siesta: 24 -117980.0634 -117980.0620 -117980.1474 0.0007 -4.9128 Dipole moment in unit cell = -0.0000 0.0000 -5.8856 D Electric field for dipole correction = 0.000000 -0.000000 0.001627 Ry/Bohr/e siesta: 25 -117980.0634 -117980.0622 -117980.1476 0.0005 -4.9129 Dipole moment in unit cell = -0.0000 0.0000 -5.8856 D Electric field for dipole correction = 0.000000 -0.000000 0.001627 Ry/Bohr/e siesta: E_KS(eV) = -117980.0623 siesta: Atomic forces (eV/Ang): 1 -0.279570 0.103008 0.006892 2 -0.004160 -0.185268 -0.007065 3 0.145272 0.014811 0.052973 4 -0.040005 -0.020139 -0.070392 5 -0.097453 0.016916 0.088455 6 -0.080515 0.023915 0.010394 7 0.124751 -0.102491 0.156566 8 -0.025465 -0.123084 0.101881 9 0.043971 0.095583 -0.082996 10 -0.072737 0.035583 -0.029601 11 -0.025912 0.190266 0.050266 12 -0.067773 -0.299018 0.177239 13 -0.063630 0.111297 0.010370 14 0.036653 -0.105650 0.048389 15 -0.151799 0.209395 0.095248 16 0.064891 0.111415 0.036359 17 0.047883 -0.021056 0.035759 18 -0.129125 0.273027 0.047236 19 -0.086763 -0.028416 -0.022213 20 -0.110745 0.096583 0.085672 21 0.086673 -0.223888 0.117119 22 -0.254265 0.068856 0.189609 23 -0.019203 -0.032166 -0.097773 24 0.086726 0.257195 0.059297 25 0.070170 -0.018212 -0.090547 26 -0.020898 -0.038351 -0.035450 27 0.010846 0.067776 -0.144709 28 0.008797 0.012232 -0.051937 29 -0.057177 0.038598 -0.071120 30 0.039987 -0.179330 -0.012274 31 -0.016518 0.035272 -0.039956 32 0.086800 0.013337 0.064287 33 0.011277 0.055212 -0.055208 34 0.062728 0.075447 -0.425826 35 -0.003547 0.043046 -0.071289 36 -0.029709 -0.069850 -0.051569 37 -0.002204 0.068597 -0.031812 38 0.017880 -0.026047 0.077382 39 0.037084 -0.019260 -0.012636 40 -0.049609 -0.040226 -0.029287 41 -0.088128 -0.059436 0.032344 42 0.046737 0.000112 -0.013320 43 0.007728 0.040419 -0.052946 44 0.043362 0.019137 -0.040831 45 0.023132 0.027055 0.014969 46 -0.113656 -0.032920 -0.119487 47 -0.021853 0.011485 -0.025381 48 0.003099 -0.080988 -0.066864 49 0.072890 0.056520 0.799582 50 0.074734 -0.115265 0.568481 51 0.007014 -0.158418 -0.260831 52 -0.001918 -0.107511 0.555676 53 -0.070903 0.048989 0.548015 54 -0.066740 -0.097206 0.453613 55 -0.012688 0.011076 0.502604 56 0.012703 -0.073650 0.777913 57 0.046451 0.096785 0.610166 58 -0.121098 0.102796 -0.033012 59 -0.043745 0.080016 0.667170 60 0.119608 0.099074 0.160980 61 -0.042894 0.036273 0.148318 62 -0.085117 -0.077949 -0.009189 63 0.035568 0.057740 0.122594 64 0.060978 -0.015127 -0.019253 65 0.016397 0.050278 0.107412 66 0.032010 0.016248 0.200284 67 0.071990 -0.101046 -0.147849 68 0.020557 0.050060 -0.151876 69 -0.109820 -0.074599 -0.126489 70 -0.037812 0.090591 -0.156918 71 0.043554 -0.076094 0.009076 72 0.021049 0.019373 -0.014366 73 0.009634 -0.001748 -0.055350 74 0.011631 0.017140 -0.028660 75 -0.006541 -0.003647 -0.050086 76 -0.006250 0.010335 -0.019020 77 0.000728 -0.005015 -0.039619 78 -0.000506 0.009636 0.030130 79 -0.004513 0.017589 0.007288 80 -0.008716 -0.010882 0.013255 81 0.010613 0.014487 -0.004993 82 0.011244 -0.013984 0.011967 83 -0.002917 0.013177 -0.006745 84 -0.001287 -0.010197 0.013018 85 -0.005065 0.033793 0.099521 86 -0.015521 0.042823 0.072073 87 0.002593 0.036575 0.106836 88 0.011377 0.042821 0.081364 89 0.000454 0.032517 0.114301 90 0.001154 0.035998 0.097552 91 -0.001848 -0.036270 -0.108991 92 -0.000721 -0.011044 -0.109602 93 -0.004277 -0.024012 -0.097646 94 -0.002244 -0.009763 -0.101659 95 0.005246 -0.025767 -0.106328 96 0.002507 -0.004146 -0.101337 97 -0.001189 0.023432 0.153294 98 -0.002040 0.019705 0.161543 99 0.001414 0.023728 0.153095 100 0.003698 0.020509 0.160671 101 0.000325 0.021819 0.150622 102 0.000036 0.020674 0.156706 103 0.003493 -0.015340 0.013462 104 0.003154 -0.020693 0.013870 105 -0.002899 -0.015186 0.012263 106 -0.001871 -0.020166 0.011564 107 -0.000118 -0.012032 0.018148 108 -0.000038 -0.018674 0.016375 109 0.001168 -0.170001 -0.167331 110 0.002364 -0.170612 -0.170947 111 -0.000207 -0.169043 -0.168325 112 -0.000458 -0.168901 -0.173561 113 -0.002110 -0.168319 -0.168253 114 -0.002916 -0.170867 -0.170535 115 -0.002410 0.067516 -0.202719 116 -0.002161 0.072193 -0.203693 117 -0.000235 0.067644 -0.200539 118 -0.000731 0.069479 -0.203444 119 0.002306 0.065053 -0.203810 120 0.000984 0.071964 -0.203448 121 -0.000556 0.067374 -0.342423 122 -0.000825 0.066401 -0.338993 123 0.000413 0.068256 -0.336954 124 0.000867 0.067344 -0.335716 125 0.000031 0.067137 -0.349824 126 0.000242 0.064820 -0.350017 127 -0.000054 -0.029991 -0.205363 128 -0.000133 -0.030610 -0.207649 129 0.000064 -0.030842 -0.210317 130 0.000084 -0.031059 -0.209854 131 0.000001 -0.028727 -0.197031 132 -0.000022 -0.028936 -0.196078 133 -0.119633 -0.117537 -0.788767 ---------------------------------------- Tot -0.876390 0.006666 -0.348390 ---------------------------------------- Max 0.799582 Res 0.140656 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.788767 constrained Stress-tensor-Voigt (kbar): -16.92 -16.69 -6.67 0.21 -0.20 0.38 (Free)E + p*V (eV/cell) -117935.7232 Target enthalpy (eV/cell) -117980.1477 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 1.851 -0.030 1.637 1.916 1.663 -0.077 -0.145 -0.079 0.006 0.006 0.004 0.006 0.006 2 6.746 1.849 -0.028 1.639 1.900 1.647 -0.077 -0.138 -0.075 0.006 0.006 0.004 0.006 0.007 3 6.748 1.848 -0.027 1.653 1.913 1.625 -0.074 -0.139 -0.078 0.006 0.006 0.004 0.006 0.007 4 6.717 1.824 -0.020 1.753 1.658 1.734 -0.087 -0.076 -0.096 0.007 0.005 0.003 0.007 0.006 5 6.736 1.849 -0.026 1.640 1.905 1.626 -0.076 -0.137 -0.074 0.007 0.006 0.004 0.006 0.007 6 6.758 1.855 -0.031 1.629 1.910 1.659 -0.077 -0.140 -0.075 0.006 0.006 0.004 0.006 0.006 7 6.771 1.843 -0.028 1.640 1.927 1.660 -0.075 -0.146 -0.079 0.006 0.006 0.003 0.006 0.007 8 6.744 1.846 -0.026 1.644 1.901 1.642 -0.078 -0.137 -0.075 0.006 0.006 0.003 0.006 0.006 9 6.714 1.823 -0.020 1.713 1.660 1.768 -0.097 -0.076 -0.084 0.004 0.007 0.003 0.004 0.008 10 6.766 1.855 -0.031 1.673 1.911 1.629 -0.081 -0.145 -0.074 0.006 0.006 0.004 0.006 0.006 11 6.741 1.847 -0.027 1.653 1.902 1.627 -0.075 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 12 6.725 1.812 -0.015 1.738 1.677 1.740 -0.082 -0.080 -0.091 0.007 0.004 0.003 0.006 0.005 25 6.795 1.860 -0.041 1.749 1.752 1.744 -0.100 -0.107 -0.097 0.006 0.007 0.005 0.008 0.006 26 6.792 1.860 -0.040 1.745 1.753 1.744 -0.099 -0.107 -0.098 0.006 0.007 0.005 0.008 0.006 27 6.784 1.861 -0.040 1.763 1.729 1.739 -0.103 -0.102 -0.096 0.006 0.007 0.006 0.007 0.006 28 6.785 1.861 -0.040 1.749 1.729 1.753 -0.097 -0.102 -0.100 0.006 0.007 0.006 0.008 0.006 29 6.781 1.860 -0.039 1.760 1.727 1.738 -0.101 -0.102 -0.094 0.006 0.007 0.006 0.007 0.006 30 6.790 1.860 -0.040 1.751 1.736 1.751 -0.098 -0.104 -0.100 0.006 0.007 0.006 0.008 0.006 31 6.798 1.860 -0.041 1.752 1.754 1.746 -0.099 -0.108 -0.099 0.006 0.008 0.005 0.007 0.006 32 6.785 1.861 -0.040 1.745 1.739 1.748 -0.098 -0.104 -0.097 0.006 0.007 0.006 0.007 0.006 33 6.792 1.860 -0.040 1.747 1.752 1.742 -0.098 -0.107 -0.098 0.006 0.008 0.005 0.007 0.006 34 6.814 1.877 -0.051 1.794 1.671 1.789 -0.113 -0.079 -0.112 0.007 0.009 0.007 0.008 0.007 35 6.801 1.860 -0.042 1.752 1.757 1.748 -0.100 -0.109 -0.099 0.006 0.008 0.005 0.007 0.006 36 6.780 1.861 -0.039 1.748 1.730 1.748 -0.098 -0.102 -0.098 0.006 0.007 0.006 0.007 0.006 49 6.806 1.855 -0.040 1.757 1.750 1.757 -0.101 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 50 6.812 1.855 -0.041 1.765 1.750 1.758 -0.103 -0.104 -0.102 0.007 0.008 0.006 0.007 0.006 51 6.833 1.856 -0.045 1.778 1.756 1.770 -0.108 -0.103 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.814 1.855 -0.041 1.767 1.749 1.760 -0.104 -0.104 -0.102 0.007 0.008 0.006 0.007 0.006 53 6.815 1.855 -0.041 1.764 1.750 1.764 -0.103 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 54 6.816 1.855 -0.041 1.767 1.750 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 1.757 1.759 -0.102 -0.108 -0.101 0.007 0.008 0.006 0.008 0.007 56 6.808 1.856 -0.041 1.757 1.754 1.757 -0.101 -0.107 -0.101 0.007 0.007 0.006 0.007 0.007 57 6.810 1.856 -0.041 1.758 1.753 1.760 -0.101 -0.107 -0.101 0.007 0.007 0.006 0.008 0.007 58 6.830 1.856 -0.044 1.769 1.759 1.774 -0.106 -0.106 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.810 1.856 -0.041 1.756 1.755 1.759 -0.101 -0.108 -0.101 0.007 0.007 0.006 0.008 0.007 60 6.827 1.856 -0.043 1.766 1.761 1.770 -0.105 -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 0.006 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 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 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 1.772 1.763 1.768 -0.108 -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 1.767 -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 1.748 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 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.765 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 1.736 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 11.139 0.326 0.243 1.960 1.976 1.963 1.976 1.951 0.010 0.008 0.010 0.008 0.010 0.230 0.235 0.231 14 11.143 0.329 0.245 1.960 1.974 1.963 1.974 1.950 0.010 0.009 0.011 0.009 0.010 0.228 0.238 0.234 15 11.173 0.375 0.222 1.965 1.977 1.969 1.982 1.963 0.009 0.008 0.009 0.006 0.008 0.237 0.233 0.210 16 11.167 0.367 0.225 1.959 1.980 1.969 1.975 1.968 0.008 0.007 0.009 0.008 0.009 0.210 0.234 0.238 17 11.173 0.379 0.218 1.966 1.976 1.969 1.981 1.962 0.009 0.008 0.009 0.006 0.008 0.233 0.233 0.214 18 11.156 0.350 0.231 1.959 1.979 1.969 1.974 1.967 0.009 0.007 0.009 0.008 0.009 0.214 0.236 0.236 19 11.130 0.320 0.248 1.950 1.974 1.962 1.973 1.955 0.011 0.009 0.011 0.010 0.011 0.231 0.235 0.229 20 11.177 0.375 0.221 1.970 1.977 1.972 1.978 1.962 0.008 0.007 0.009 0.007 0.008 0.227 0.235 0.220 21 11.141 0.331 0.242 1.944 1.974 1.964 1.976 1.966 0.010 0.009 0.011 0.008 0.011 0.233 0.236 0.226 22 11.183 0.357 0.311 1.982 1.976 1.938 1.974 1.984 0.005 0.010 0.007 0.009 0.005 0.218 0.201 0.206 23 11.128 0.316 0.250 1.949 1.974 1.962 1.973 1.956 0.011 0.009 0.011 0.009 0.011 0.231 0.236 0.229 24 11.183 0.378 0.223 1.969 1.979 1.972 1.979 1.961 0.008 0.007 0.009 0.006 0.008 0.231 0.236 0.217 37 11.214 0.418 0.195 1.975 1.980 1.975 1.979 1.974 0.006 0.005 0.008 0.006 0.006 0.229 0.223 0.235 38 11.194 0.382 0.212 1.975 1.979 1.974 1.979 1.974 0.006 0.006 0.008 0.006 0.006 0.234 0.224 0.229 39 11.184 0.323 0.255 1.978 1.978 1.971 1.977 1.974 0.005 0.004 0.006 0.006 0.006 0.225 0.238 0.239 40 11.199 0.388 0.210 1.974 1.978 1.973 1.978 1.974 0.006 0.006 0.008 0.006 0.006 0.236 0.226 0.229 41 11.199 0.393 0.207 1.976 1.979 1.973 1.978 1.974 0.006 0.005 0.008 0.006 0.006 0.229 0.225 0.235 42 11.191 0.373 0.218 1.975 1.979 1.973 1.978 1.974 0.006 0.005 0.008 0.006 0.006 0.235 0.225 0.230 43 11.185 0.375 0.215 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.230 0.222 0.233 44 11.216 0.407 0.201 1.977 1.979 1.975 1.978 1.973 0.006 0.006 0.008 0.006 0.006 0.233 0.226 0.236 45 11.202 0.394 0.207 1.973 1.979 1.974 1.978 1.976 0.006 0.005 0.008 0.006 0.006 0.230 0.223 0.236 46 11.184 0.346 0.236 1.975 1.978 1.973 1.979 1.976 0.006 0.006 0.007 0.005 0.005 0.232 0.231 0.229 47 11.199 0.389 0.209 1.973 1.979 1.974 1.978 1.977 0.006 0.006 0.008 0.006 0.006 0.229 0.223 0.236 48 11.185 0.325 0.253 1.976 1.977 1.972 1.978 1.976 0.005 0.005 0.007 0.005 0.005 0.234 0.237 0.230 61 11.168 0.330 0.237 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 62 11.176 0.331 0.238 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.233 0.232 0.232 63 11.169 0.330 0.237 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 64 11.174 0.329 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 0.233 65 11.171 0.332 0.236 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 11.144 0.309 0.246 1.976 1.979 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.228 0.220 0.230 67 11.177 0.343 0.231 1.976 1.980 1.974 1.979 1.976 0.006 0.005 0.006 0.005 0.006 0.232 0.231 0.229 68 11.178 0.344 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.231 0.231 69 11.179 0.345 0.230 1.976 1.980 1.973 1.979 1.976 0.006 0.005 0.006 0.005 0.006 0.232 0.231 0.230 70 11.179 0.344 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 71 11.173 0.346 0.228 1.976 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.232 0.228 0.229 72 11.174 0.346 0.228 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 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.245 1.975 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 0.233 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 0.227 0.228 0.228 92 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 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 0.372 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 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 0.201 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 2.035 0.633 0.029 0.224 0.198 0.229 0.097 0.087 0.097 0.103 0.073 0.079 0.080 0.107 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 10. Mean atomic displacement = 0.0340 * Maximum dynamic memory allocated = 1334 MB siesta: ============================== Begin CG move = 33 ============================== outcoor: Atomic coordinates (fractional): 0.48882832 0.41989933 0.37911653 1 1 O 0.48467063 0.92053821 0.37684761 1 2 O 0.98695864 0.16900465 0.37675605 1 3 O 1.01320756 0.65564760 0.38329724 1 4 O 0.65312153 0.16846978 0.37563011 1 5 O 0.65633416 0.67443193 0.38019917 1 6 O 0.82014083 0.42010464 0.37818783 1 7 O 0.82206756 0.91957489 0.37589361 1 8 O 0.15438476 0.44796962 0.38300682 1 9 O 0.15676683 0.91451068 0.38028614 1 10 O 0.31523674 0.16985211 0.37616144 1 11 O 0.30653899 0.66040311 0.38421417 1 12 O 0.65299141 0.33701546 0.36747580 2 13 Zn 0.65205302 0.83832225 0.36735250 2 14 Zn 0.98387308 0.33646493 0.36935290 2 15 Zn 0.99135147 0.83545277 0.36969735 2 16 Zn 0.32178532 0.33775894 0.36984459 2 17 Zn 0.31984449 0.83292538 0.36918561 2 18 Zn 0.48438950 0.08754985 0.36660294 2 19 Zn 0.49347309 0.58704346 0.36931526 2 20 Zn 0.15075247 0.07702503 0.36723850 2 21 Zn 0.13063207 0.57637313 0.35206008 2 22 Zn 0.81957007 0.08681988 0.36594467 2 23 Zn 0.81736343 0.58793698 0.36932016 2 24 Zn 0.65100705 0.33135738 0.32368221 1 25 O 0.65081812 0.82883483 0.32374763 1 26 O 0.98862118 0.33403311 0.32566748 1 27 O 0.98714898 0.82900621 0.32604769 1 28 O 0.31619938 0.33301300 0.32566720 1 29 O 0.31717427 0.83026427 0.32550868 1 30 O 0.48409658 0.08097317 0.32293879 1 31 O 0.48353681 0.58292219 0.32503198 1 32 O 0.15027371 0.08053132 0.32349462 1 33 O 0.15184578 0.58296240 0.31346919 1 34 O 0.81886080 0.08172050 0.32269969 1 35 O 0.82283308 0.58491249 0.32551856 1 36 O 0.81876826 0.41402892 0.31097545 2 37 Zn 0.81857846 0.91262729 0.31079581 2 38 Zn 0.15248814 0.40188619 0.30761357 2 39 Zn 0.15089316 0.91281309 0.31008154 2 40 Zn 0.48334168 0.41355063 0.31010795 2 41 Zn 0.48439950 0.91303896 0.30999371 2 42 Zn 0.65104464 0.16361414 0.30919858 2 43 Zn 0.65179363 0.66243756 0.30949862 2 44 Zn 0.31751639 0.16450786 0.30958419 2 45 Zn 0.32905360 0.67211372 0.30752364 2 46 Zn 0.98476879 0.16617816 0.30946878 2 47 Zn 0.97341562 0.67294763 0.30702693 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 0.16490058 0.59009618 0.39922372 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 -6.6144 D Electric field for dipole correction = 0.000000 -0.000000 0.001828 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117980.1602 -117980.2963 -117980.3817 0.0800 -4.9138 Dipole moment in unit cell = 0.0000 -0.0000 2.8228 D Electric field for dipole correction = -0.000000 0.000000 -0.000780 Ry/Bohr/e siesta: 2 -117990.7451 -117979.5740 -117979.6584 0.9331 -4.0623 Dipole moment in unit cell = -0.0000 0.0000 -6.2161 D Electric field for dipole correction = 0.000000 -0.000000 0.001718 Ry/Bohr/e siesta: 3 -117980.1340 -117980.2880 -117980.3523 0.0537 -4.9476 Dipole moment in unit cell = -0.0000 0.0000 -6.1456 D Electric field for dipole correction = 0.000000 -0.000000 0.001699 Ry/Bohr/e siesta: 4 -117980.1333 -117980.2844 -117980.3693 0.0501 -4.9493 Dipole moment in unit cell = -0.0000 0.0000 -6.2004 D Electric field for dipole correction = 0.000000 -0.000000 0.001714 Ry/Bohr/e siesta: 5 -117980.1290 -117980.2801 -117980.3660 0.0509 -4.9412 Dipole moment in unit cell = -0.0000 0.0000 -6.0330 D Electric field for dipole correction = 0.000000 -0.000000 0.001668 Ry/Bohr/e siesta: 6 -117980.1218 -117980.2462 -117980.3310 0.0459 -4.9234 Dipole moment in unit cell = -0.0000 0.0000 -5.9754 D Electric field for dipole correction = 0.000000 -0.000000 0.001652 Ry/Bohr/e siesta: 7 -117980.1169 -117980.2163 -117980.3027 0.0299 -4.9111 Dipole moment in unit cell = -0.0000 0.0000 -5.8577 D Electric field for dipole correction = 0.000000 -0.000000 0.001619 Ry/Bohr/e siesta: 8 -117980.1183 -117980.1705 -117980.2561 0.0202 -4.8991 Dipole moment in unit cell = -0.0000 0.0000 -5.8133 D Electric field for dipole correction = 0.000000 -0.000000 0.001607 Ry/Bohr/e siesta: 9 -117980.1218 -117980.1359 -117980.2208 0.0207 -4.8935 Dipole moment in unit cell = -0.0000 0.0000 -5.8390 D Electric field for dipole correction = 0.000000 -0.000000 0.001614 Ry/Bohr/e siesta: 10 -117980.1210 -117980.1248 -117980.2083 0.0176 -4.8919 Dipole moment in unit cell = -0.0000 0.0000 -5.8100 D Electric field for dipole correction = 0.000000 -0.000000 0.001606 Ry/Bohr/e siesta: 11 -117980.1186 -117980.1175 -117980.2004 0.0273 -4.9022 Dipole moment in unit cell = -0.0000 0.0000 -5.7966 D Electric field for dipole correction = 0.000000 -0.000000 0.001602 Ry/Bohr/e siesta: 12 -117980.1143 -117980.1047 -117980.1882 0.0116 -4.9159 Dipole moment in unit cell = -0.0000 0.0000 -5.8434 D Electric field for dipole correction = 0.000000 -0.000000 0.001615 Ry/Bohr/e siesta: 13 -117980.1139 -117980.1038 -117980.1899 0.0138 -4.9125 Dipole moment in unit cell = -0.0000 0.0000 -5.8716 D Electric field for dipole correction = 0.000000 -0.000000 0.001623 Ry/Bohr/e siesta: 14 -117980.1137 -117980.1025 -117980.1882 0.0083 -4.9129 Dipole moment in unit cell = -0.0000 0.0000 -5.9809 D Electric field for dipole correction = 0.000000 -0.000000 0.001653 Ry/Bohr/e siesta: 15 -117980.1123 -117980.0973 -117980.1823 0.0048 -4.9130 Dipole moment in unit cell = -0.0000 0.0000 -6.0049 D Electric field for dipole correction = 0.000000 -0.000000 0.001660 Ry/Bohr/e siesta: 16 -117980.1126 -117980.0973 -117980.1817 0.0138 -4.9134 Dipole moment in unit cell = -0.0000 0.0000 -5.9839 D Electric field for dipole correction = 0.000000 -0.000000 0.001654 Ry/Bohr/e siesta: 17 -117980.1116 -117980.0980 -117980.1819 0.0050 -4.9170 Dipole moment in unit cell = -0.0000 0.0000 -5.9832 D Electric field for dipole correction = 0.000000 -0.000000 0.001654 Ry/Bohr/e siesta: 18 -117980.1116 -117980.0980 -117980.1828 0.0043 -4.9171 Dipole moment in unit cell = -0.0000 0.0000 -5.9769 D Electric field for dipole correction = 0.000000 -0.000000 0.001652 Ry/Bohr/e siesta: 19 -117980.1113 -117980.0981 -117980.1830 0.0019 -4.9174 Dipole moment in unit cell = -0.0000 0.0000 -5.9730 D Electric field for dipole correction = 0.000000 -0.000000 0.001651 Ry/Bohr/e siesta: 20 -117980.1112 -117980.0975 -117980.1824 0.0020 -4.9171 Dipole moment in unit cell = -0.0000 0.0000 -5.9687 D Electric field for dipole correction = 0.000000 -0.000000 0.001650 Ry/Bohr/e siesta: 21 -117980.1112 -117980.0976 -117980.1826 0.0018 -4.9174 Dipole moment in unit cell = -0.0000 0.0000 -5.9530 D Electric field for dipole correction = 0.000000 -0.000000 0.001645 Ry/Bohr/e siesta: 22 -117980.1110 -117980.1033 -117980.1883 0.0020 -4.9191 Dipole moment in unit cell = -0.0000 0.0000 -5.9644 D Electric field for dipole correction = 0.000000 -0.000000 0.001649 Ry/Bohr/e siesta: 23 -117980.1110 -117980.1048 -117980.1901 0.0013 -4.9185 Dipole moment in unit cell = -0.0000 0.0000 -5.9631 D Electric field for dipole correction = 0.000000 -0.000000 0.001648 Ry/Bohr/e siesta: 24 -117980.1110 -117980.1049 -117980.1901 0.0013 -4.9186 Dipole moment in unit cell = -0.0000 0.0000 -5.9644 D Electric field for dipole correction = 0.000000 -0.000000 0.001649 Ry/Bohr/e siesta: 25 -117980.1113 -117980.1058 -117980.1910 0.0022 -4.9174 Dipole moment in unit cell = -0.0000 0.0000 -5.9573 D Electric field for dipole correction = 0.000000 -0.000000 0.001647 Ry/Bohr/e siesta: 26 -117980.1112 -117980.1068 -117980.1918 0.0005 -4.9174 Dipole moment in unit cell = -0.0000 0.0000 -5.9521 D Electric field for dipole correction = 0.000000 -0.000000 0.001645 Ry/Bohr/e siesta: 27 -117980.1112 -117980.1077 -117980.1929 0.0005 -4.9171 Dipole moment in unit cell = -0.0000 0.0000 -5.9527 D Electric field for dipole correction = 0.000000 -0.000000 0.001645 Ry/Bohr/e siesta: E_KS(eV) = -117980.1081 siesta: Atomic forces (eV/Ang): 1 -0.268972 0.269141 0.011762 2 0.096791 -0.070890 -0.023914 3 0.218954 -0.001199 -0.038029 4 0.213250 0.082662 0.055077 5 -0.113390 0.120349 0.087188 6 -0.123528 -0.047641 -0.014751 7 -0.069610 0.330789 0.046463 8 0.016668 -0.174402 0.046608 9 0.056745 -0.531286 -0.071985 10 -0.154378 0.064600 0.097307 11 -0.137749 -0.050656 0.043080 12 0.111908 -0.007631 -0.020745 13 -0.066113 0.097104 0.080023 14 -0.036420 -0.027807 0.068786 15 0.197793 -0.064522 0.049907 16 -0.062582 0.143266 -0.055261 17 -0.017098 0.060746 -0.226192 18 -0.048555 -0.058116 0.012086 19 -0.142299 -0.076806 0.002138 20 0.034530 -0.014993 0.044956 21 0.098914 0.451007 0.159840 22 -0.209286 0.138054 -1.098434 23 0.046864 0.029816 0.009772 24 -0.021379 -0.198035 0.125878 25 0.014790 -0.013027 -0.054837 26 0.017094 0.013417 -0.038586 27 -0.080909 0.084169 -0.043086 28 -0.032337 -0.102883 -0.112388 29 0.023185 0.000755 -0.089199 30 -0.000911 -0.155063 -0.017595 31 0.007817 0.010893 -0.062334 32 -0.005899 0.010459 0.021995 33 0.037125 -0.025712 -0.078179 34 -0.068057 -0.074787 0.592452 35 -0.033785 -0.001065 -0.105242 36 -0.014176 -0.092383 -0.034807 37 0.000207 0.045746 -0.014929 38 0.006879 0.004401 0.025118 39 -0.005385 0.199175 0.084739 40 0.053876 0.005298 -0.037385 41 0.020041 0.019800 0.079730 42 -0.039791 -0.020764 -0.014701 43 -0.025026 0.051743 -0.065153 44 -0.025966 -0.070551 0.006272 45 -0.022898 0.041377 0.017519 46 0.080492 -0.156532 -0.028982 47 0.034614 0.073661 -0.006297 48 -0.001012 -0.108293 0.073951 49 0.070751 0.064569 0.759020 50 0.074680 -0.119193 0.647537 51 0.007213 -0.217302 -0.425779 52 -0.002508 -0.103503 0.579597 53 -0.072269 0.043431 0.573504 54 -0.061290 -0.092790 0.475626 55 -0.011039 0.011372 0.503522 56 0.021057 -0.074294 0.767242 57 0.045150 0.101743 0.597846 58 -0.176682 0.141356 -0.185951 59 -0.044030 0.083597 0.683734 60 0.171902 0.132245 0.030957 61 -0.045747 0.016829 0.151286 62 -0.076617 -0.070545 -0.022276 63 0.036710 0.054013 0.121700 64 0.041991 -0.013584 -0.013629 65 0.018161 0.044627 0.107802 66 0.041473 0.018443 0.255495 67 0.071479 -0.093768 -0.160422 68 0.021590 0.039652 -0.149145 69 -0.096854 -0.070196 -0.133380 70 -0.049807 0.097497 -0.160966 71 0.031538 -0.077222 0.011587 72 0.032439 0.034045 -0.012557 73 0.010094 0.001238 -0.058261 74 0.010377 0.014722 -0.028363 75 -0.006909 -0.002523 -0.050570 76 -0.002785 0.008892 -0.022858 77 0.000602 -0.003365 -0.038509 78 -0.002672 0.008548 0.028115 79 -0.003376 0.016281 0.003116 80 -0.008855 -0.007683 0.007900 81 0.007815 0.014125 -0.004986 82 0.012889 -0.013097 0.005143 83 -0.001286 0.013251 -0.005786 84 -0.002558 -0.011730 0.009816 85 -0.005811 0.033216 0.099474 86 -0.014424 0.044733 0.074317 87 0.002913 0.037563 0.107370 88 0.011434 0.043496 0.085995 89 0.000885 0.031579 0.115116 90 0.000052 0.036703 0.097524 91 -0.000688 -0.035483 -0.106963 92 -0.001037 -0.013455 -0.107862 93 -0.004211 -0.023706 -0.098165 94 -0.001197 -0.010760 -0.098032 95 0.004041 -0.024874 -0.104805 96 0.001755 -0.005658 -0.099563 97 -0.001284 0.023186 0.152619 98 -0.002059 0.019441 0.160423 99 0.001538 0.023861 0.152653 100 0.003460 0.020054 0.159634 101 0.000239 0.021999 0.150114 102 0.000291 0.020461 0.155774 103 0.003493 -0.015367 0.013148 104 0.002996 -0.020322 0.012784 105 -0.002722 -0.015266 0.011496 106 -0.001709 -0.019771 0.010590 107 -0.000323 -0.012163 0.017596 108 -0.000029 -0.018196 0.015161 109 0.001085 -0.170339 -0.167232 110 0.002279 -0.170614 -0.170594 111 -0.000110 -0.169466 -0.168337 112 -0.000399 -0.168809 -0.173266 113 -0.002117 -0.168753 -0.168029 114 -0.002884 -0.170717 -0.170424 115 -0.002294 0.067605 -0.202794 116 -0.002081 0.072386 -0.203362 117 -0.000381 0.067742 -0.200624 118 -0.000738 0.069639 -0.203295 119 0.002347 0.065172 -0.203665 120 0.000918 0.072119 -0.203148 121 -0.000528 0.067417 -0.342507 122 -0.000815 0.066426 -0.339114 123 0.000429 0.068335 -0.336969 124 0.000849 0.067353 -0.335849 125 0.000009 0.067229 -0.349908 126 0.000239 0.064848 -0.350132 127 -0.000057 -0.029994 -0.205322 128 -0.000133 -0.030600 -0.207612 129 0.000063 -0.030840 -0.210266 130 0.000086 -0.031046 -0.209829 131 0.000000 -0.028724 -0.196984 132 -0.000027 -0.028928 -0.196038 133 -0.185900 0.283145 -0.105385 ---------------------------------------- Tot -0.568909 0.234921 -0.307544 ---------------------------------------- Max 1.098434 Res 0.154396 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.098434 constrained Stress-tensor-Voigt (kbar): -17.32 -16.71 -6.85 0.08 -0.35 0.34 (Free)E + p*V (eV/cell) -117935.0980 Target enthalpy (eV/cell) -117980.1932 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 6.766 1.850 -0.029 1.639 1.918 1.661 -0.077 -0.145 -0.078 0.006 0.006 0.004 0.006 0.006 2 6.746 1.849 -0.027 1.639 1.898 1.649 -0.077 -0.137 -0.075 0.006 0.006 0.004 0.006 0.007 3 6.739 1.849 -0.027 1.651 1.904 1.623 -0.073 -0.138 -0.078 0.006 0.006 0.003 0.006 0.007 4 6.725 1.826 -0.023 1.761 1.667 1.730 -0.090 -0.077 -0.096 0.007 0.005 0.003 0.007 0.006 5 6.735 1.849 -0.026 1.640 1.905 1.624 -0.076 -0.136 -0.073 0.007 0.006 0.004 0.006 0.007 6 6.757 1.855 -0.031 1.626 1.910 1.660 -0.077 -0.140 -0.075 0.006 0.006 0.004 0.006 0.006 7 6.768 1.845 -0.028 1.641 1.923 1.658 -0.077 -0.146 -0.077 0.006 0.006 0.004 0.006 0.006 8 6.745 1.846 -0.027 1.642 1.903 1.643 -0.078 -0.137 -0.075 0.006 0.006 0.003 0.006 0.006 9 6.741 1.828 -0.026 1.739 1.670 1.774 -0.107 -0.078 -0.087 0.005 0.008 0.003 0.004 0.008 10 6.774 1.853 -0.032 1.676 1.914 1.633 -0.081 -0.145 -0.074 0.006 0.006 0.004 0.006 0.006 11 6.739 1.848 -0.026 1.651 1.900 1.628 -0.073 -0.137 -0.078 0.006 0.006 0.003 0.005 0.007 12 6.729 1.810 -0.014 1.740 1.683 1.737 -0.081 -0.079 -0.091 0.007 0.004 0.003 0.006 0.005 25 6.795 1.860 -0.041 1.749 1.753 1.744 -0.100 -0.107 -0.097 0.006 0.007 0.005 0.008 0.006 26 6.793 1.860 -0.041 1.746 1.755 1.744 -0.099 -0.107 -0.098 0.006 0.007 0.005 0.008 0.006 27 6.786 1.861 -0.040 1.763 1.732 1.739 -0.103 -0.103 -0.096 0.006 0.007 0.006 0.007 0.006 28 6.786 1.861 -0.040 1.750 1.731 1.752 -0.098 -0.103 -0.100 0.006 0.007 0.006 0.008 0.006 29 6.780 1.861 -0.039 1.759 1.728 1.736 -0.101 -0.102 -0.094 0.006 0.007 0.006 0.007 0.006 30 6.789 1.860 -0.040 1.751 1.735 1.751 -0.098 -0.103 -0.100 0.006 0.007 0.006 0.008 0.006 31 6.799 1.860 -0.042 1.753 1.754 1.746 -0.100 -0.108 -0.099 0.006 0.008 0.005 0.008 0.006 32 6.781 1.861 -0.039 1.743 1.735 1.747 -0.098 -0.103 -0.096 0.006 0.007 0.006 0.007 0.006 33 6.791 1.860 -0.040 1.749 1.751 1.742 -0.098 -0.106 -0.098 0.006 0.008 0.005 0.007 0.006 34 6.802 1.881 -0.051 1.790 1.666 1.781 -0.112 -0.082 -0.109 0.007 0.009 0.007 0.009 0.007 35 6.804 1.861 -0.043 1.753 1.759 1.750 -0.101 -0.109 -0.100 0.007 0.008 0.005 0.008 0.006 36 6.781 1.861 -0.039 1.748 1.731 1.748 -0.099 -0.102 -0.099 0.006 0.007 0.006 0.007 0.006 49 6.808 1.855 -0.040 1.758 1.750 1.758 -0.101 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 50 6.809 1.855 -0.040 1.763 1.750 1.756 -0.102 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 51 6.834 1.857 -0.045 1.779 1.757 1.770 -0.108 -0.103 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.813 1.855 -0.041 1.767 1.748 1.760 -0.103 -0.104 -0.102 0.007 0.008 0.006 0.007 0.006 53 6.814 1.855 -0.041 1.763 1.750 1.763 -0.103 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 54 6.815 1.855 -0.041 1.767 1.750 1.761 -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 1.759 -0.102 -0.108 -0.101 0.007 0.008 0.006 0.008 0.007 56 6.809 1.856 -0.041 1.758 1.754 1.758 -0.101 -0.107 -0.101 0.007 0.007 0.006 0.007 0.007 57 6.811 1.856 -0.041 1.758 1.753 1.761 -0.101 -0.107 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.832 1.857 -0.045 1.769 1.760 1.775 -0.107 -0.106 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.809 1.856 -0.041 1.756 1.755 1.759 -0.101 -0.107 -0.101 0.007 0.007 0.006 0.008 0.007 60 6.828 1.856 -0.044 1.766 1.762 1.771 -0.105 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 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 74 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 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 1.770 1.765 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 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.830 1.854 -0.043 1.772 1.763 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 1.749 1.767 -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 1.767 -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 1.748 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 1.767 -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 1.748 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 1.736 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 11.141 0.327 0.243 1.960 1.976 1.964 1.976 1.951 0.010 0.008 0.010 0.008 0.010 0.230 0.235 0.232 14 11.143 0.328 0.245 1.961 1.974 1.964 1.974 1.949 0.010 0.009 0.011 0.009 0.010 0.228 0.237 0.234 15 11.170 0.369 0.225 1.964 1.976 1.969 1.982 1.963 0.009 0.008 0.009 0.006 0.008 0.237 0.234 0.210 16 11.166 0.365 0.227 1.960 1.981 1.969 1.975 1.968 0.008 0.006 0.009 0.008 0.009 0.209 0.233 0.238 17 11.166 0.375 0.220 1.965 1.976 1.969 1.982 1.962 0.009 0.008 0.009 0.006 0.009 0.232 0.231 0.212 18 11.154 0.346 0.232 1.958 1.979 1.969 1.974 1.968 0.008 0.007 0.009 0.008 0.009 0.213 0.236 0.236 19 11.131 0.322 0.247 1.950 1.974 1.962 1.973 1.955 0.011 0.009 0.011 0.010 0.011 0.231 0.234 0.229 20 11.177 0.378 0.218 1.970 1.978 1.972 1.978 1.962 0.008 0.007 0.009 0.007 0.008 0.226 0.235 0.219 21 11.145 0.337 0.239 1.945 1.974 1.965 1.977 1.967 0.010 0.009 0.011 0.008 0.010 0.233 0.235 0.225 22 11.195 0.356 0.315 1.982 1.976 1.942 1.973 1.983 0.005 0.010 0.007 0.009 0.005 0.218 0.209 0.205 23 11.130 0.314 0.252 1.950 1.973 1.962 1.972 1.956 0.011 0.009 0.011 0.009 0.011 0.232 0.236 0.231 24 11.181 0.375 0.222 1.970 1.979 1.972 1.978 1.962 0.008 0.007 0.009 0.006 0.008 0.230 0.236 0.218 37 11.214 0.417 0.195 1.975 1.980 1.974 1.979 1.974 0.006 0.005 0.008 0.006 0.006 0.229 0.224 0.235 38 11.197 0.386 0.211 1.975 1.979 1.974 1.979 1.973 0.006 0.005 0.008 0.005 0.006 0.235 0.224 0.230 39 11.182 0.314 0.262 1.978 1.977 1.970 1.977 1.973 0.005 0.004 0.007 0.006 0.006 0.225 0.238 0.239 40 11.201 0.390 0.210 1.975 1.978 1.973 1.978 1.975 0.006 0.006 0.008 0.006 0.006 0.236 0.226 0.230 41 11.202 0.398 0.204 1.976 1.979 1.973 1.978 1.974 0.006 0.005 0.008 0.006 0.006 0.229 0.224 0.235 42 11.191 0.374 0.217 1.975 1.978 1.973 1.978 1.974 0.006 0.006 0.008 0.006 0.006 0.235 0.225 0.230 43 11.185 0.374 0.216 1.975 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.231 0.222 0.232 44 11.215 0.405 0.202 1.977 1.979 1.975 1.978 1.973 0.006 0.006 0.008 0.006 0.006 0.233 0.226 0.236 45 11.203 0.395 0.206 1.973 1.979 1.974 1.978 1.976 0.006 0.005 0.008 0.006 0.006 0.231 0.223 0.236 46 11.184 0.343 0.238 1.975 1.978 1.972 1.978 1.976 0.006 0.006 0.007 0.005 0.005 0.233 0.232 0.230 47 11.197 0.386 0.210 1.973 1.978 1.974 1.978 1.977 0.006 0.006 0.008 0.006 0.006 0.229 0.224 0.236 48 11.186 0.316 0.260 1.976 1.977 1.971 1.978 1.977 0.005 0.005 0.007 0.005 0.005 0.234 0.239 0.231 61 11.169 0.331 0.236 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 11.176 0.330 0.239 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.233 0.232 0.232 63 11.169 0.330 0.237 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 64 11.174 0.329 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 0.233 65 11.171 0.333 0.236 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 11.141 0.307 0.246 1.976 1.979 1.975 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.228 0.218 0.230 67 11.178 0.343 0.232 1.976 1.980 1.974 1.979 1.976 0.006 0.005 0.006 0.005 0.006 0.232 0.231 0.230 68 11.178 0.344 0.231 1.976 1.980 1.973 1.979 1.976 0.006 0.005 0.006 0.005 0.006 0.231 0.231 0.231 69 11.179 0.344 0.231 1.976 1.980 1.974 1.979 1.976 0.006 0.005 0.006 0.005 0.006 0.232 0.231 0.230 70 11.180 0.345 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.232 0.232 71 11.172 0.345 0.228 1.976 1.980 1.973 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.228 0.229 72 11.175 0.347 0.228 1.976 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.230 0.229 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 0.245 1.975 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 0.233 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 0.372 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 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 0.372 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 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 0.201 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 2.004 0.596 0.031 0.222 0.195 0.226 0.094 0.091 0.099 0.104 0.074 0.077 0.085 0.108 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1338 MB siesta: ============================== Begin CG move = 34 ============================== outcoor: Atomic coordinates (fractional): 0.48869151 0.42010167 0.37916850 1 1 O 0.48484415 0.92081285 0.37690697 1 2 O 0.98688909 0.16904099 0.37674176 1 3 O 1.01421390 0.65616526 0.38361996 1 4 O 0.65308323 0.16870543 0.37564227 1 5 O 0.65643474 0.67443060 0.38016686 1 6 O 0.82020314 0.42040239 0.37800215 1 7 O 0.82213093 0.91948609 0.37580760 1 8 O 0.15513341 0.44755030 0.38344504 1 9 O 0.15630838 0.91495334 0.38029307 1 10 O 0.31523710 0.16973112 0.37615759 1 11 O 0.30688694 0.66098661 0.38406791 1 12 O 0.65285104 0.33710889 0.36751649 2 13 Zn 0.65191562 0.83840273 0.36733350 2 14 Zn 0.98449572 0.33636206 0.36941888 2 15 Zn 0.99120006 0.83506738 0.36964757 2 16 Zn 0.32165759 0.33783110 0.36973543 2 17 Zn 0.31976538 0.83338552 0.36917318 2 18 Zn 0.48438621 0.08759074 0.36660946 2 19 Zn 0.49377290 0.58694684 0.36927298 2 20 Zn 0.15071110 0.07775545 0.36725900 2 21 Zn 0.13172178 0.57617548 0.35231670 2 22 Zn 0.81953768 0.08687829 0.36601234 2 23 Zn 0.81738240 0.58771945 0.36937130 2 24 Zn 0.65084146 0.33129020 0.32372140 1 25 O 0.65082890 0.82891051 0.32372410 1 26 O 0.98853569 0.33383971 0.32573831 1 27 O 0.98702030 0.82874945 0.32598471 1 28 O 0.31637328 0.33289457 0.32561735 1 29 O 0.31706778 0.83019840 0.32550010 1 30 O 0.48410833 0.08086216 0.32292394 1 31 O 0.48337788 0.58277386 0.32500253 1 32 O 0.15035148 0.08034293 0.32348048 1 33 O 0.15175620 0.58262016 0.31395875 1 34 O 0.81879463 0.08158802 0.32269429 1 35 O 0.82264456 0.58476165 0.32553586 1 36 O 0.81877334 0.41388001 0.31103223 2 37 Zn 0.81856864 0.91262826 0.31069763 2 38 Zn 0.15231641 0.40209086 0.30767320 2 39 Zn 0.15098302 0.91278787 0.31006653 2 40 Zn 0.48355028 0.41360761 0.31008458 2 41 Zn 0.48423574 0.91296715 0.30997967 2 42 Zn 0.65100784 0.16360092 0.30920167 2 43 Zn 0.65169321 0.66234665 0.30952770 2 44 Zn 0.31746859 0.16441314 0.30957474 2 45 Zn 0.32908937 0.67188488 0.30756245 2 46 Zn 0.98483265 0.16606520 0.30948970 2 47 Zn 0.97349449 0.67262982 0.30709055 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 0.16580611 0.59088783 0.39959940 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 -5.6869 D Electric field for dipole correction = 0.000000 -0.000000 0.001572 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117980.1245 -117980.0566 -117980.1418 0.0711 -4.9164 Dipole moment in unit cell = -0.0000 0.0000 -11.8767 D Electric field for dipole correction = 0.000000 -0.000000 0.003283 Ry/Bohr/e siesta: 2 -117981.6939 -117979.8895 -117979.9773 1.0323 -3.8984 Dipole moment in unit cell = -0.0000 0.0000 -6.0179 D Electric field for dipole correction = 0.000000 -0.000000 0.001663 Ry/Bohr/e siesta: 3 -117980.1254 -117980.0567 -117980.1215 0.0691 -4.8871 Dipole moment in unit cell = -0.0000 0.0000 -6.0018 D Electric field for dipole correction = 0.000000 -0.000000 0.001659 Ry/Bohr/e siesta: 4 -117980.1247 -117980.0573 -117980.1399 0.0684 -4.8894 Dipole moment in unit cell = -0.0000 0.0000 -5.9464 D Electric field for dipole correction = 0.000000 -0.000000 0.001644 Ry/Bohr/e siesta: 5 -117980.1207 -117980.0686 -117980.1514 0.0521 -4.9077 Dipole moment in unit cell = -0.0000 0.0000 -5.9621 D Electric field for dipole correction = 0.000000 -0.000000 0.001648 Ry/Bohr/e siesta: 6 -117980.1207 -117980.0718 -117980.1564 0.0478 -4.9091 Dipole moment in unit cell = -0.0000 0.0000 -6.0751 D Electric field for dipole correction = 0.000000 -0.000000 0.001679 Ry/Bohr/e siesta: 7 -117980.1208 -117980.1004 -117980.1850 0.0124 -4.9204 Dipole moment in unit cell = -0.0000 0.0000 -6.0606 D Electric field for dipole correction = 0.000000 -0.000000 0.001675 Ry/Bohr/e siesta: 8 -117980.1201 -117980.1033 -117980.1874 0.0092 -4.9211 Dipole moment in unit cell = -0.0000 0.0000 -6.0368 D Electric field for dipole correction = 0.000000 -0.000000 0.001669 Ry/Bohr/e siesta: 9 -117980.1195 -117980.1063 -117980.1908 0.0071 -4.9218 Dipole moment in unit cell = -0.0000 0.0000 -6.0006 D Electric field for dipole correction = 0.000000 -0.000000 0.001659 Ry/Bohr/e siesta: 10 -117980.1190 -117980.1094 -117980.1945 0.0047 -4.9184 Dipole moment in unit cell = -0.0000 0.0000 -5.9798 D Electric field for dipole correction = 0.000000 -0.000000 0.001653 Ry/Bohr/e siesta: 11 -117980.1193 -117980.1126 -117980.1975 0.0031 -4.9154 Dipole moment in unit cell = -0.0000 0.0000 -5.9615 D Electric field for dipole correction = 0.000000 -0.000000 0.001648 Ry/Bohr/e siesta: 12 -117980.1192 -117980.1137 -117980.1984 0.0021 -4.9150 Dipole moment in unit cell = -0.0000 0.0000 -5.9492 D Electric field for dipole correction = 0.000000 -0.000000 0.001644 Ry/Bohr/e siesta: 13 -117980.1192 -117980.1140 -117980.1989 0.0015 -4.9148 Dipole moment in unit cell = -0.0000 0.0000 -5.9283 D Electric field for dipole correction = 0.000000 -0.000000 0.001639 Ry/Bohr/e siesta: 14 -117980.1191 -117980.1154 -117980.2004 0.0012 -4.9144 Dipole moment in unit cell = -0.0000 0.0000 -5.9255 D Electric field for dipole correction = 0.000000 -0.000000 0.001638 Ry/Bohr/e siesta: 15 -117980.1190 -117980.1155 -117980.2007 0.0014 -4.9146 Dipole moment in unit cell = -0.0000 0.0000 -5.9300 D Electric field for dipole correction = 0.000000 -0.000000 0.001639 Ry/Bohr/e siesta: 16 -117980.1190 -117980.1162 -117980.2014 0.0008 -4.9137 Dipole moment in unit cell = -0.0000 0.0000 -5.9287 D Electric field for dipole correction = 0.000000 -0.000000 0.001639 Ry/Bohr/e siesta: 17 -117980.1190 -117980.1165 -117980.2016 0.0011 -4.9138 Dipole moment in unit cell = -0.0000 0.0000 -5.9294 D Electric field for dipole correction = 0.000000 -0.000000 0.001639 Ry/Bohr/e siesta: 18 -117980.1190 -117980.1169 -117980.2021 0.0007 -4.9139 Dipole moment in unit cell = -0.0000 0.0000 -5.9314 D Electric field for dipole correction = 0.000000 -0.000000 0.001639 Ry/Bohr/e siesta: 19 -117980.1190 -117980.1172 -117980.2023 0.0007 -4.9138 Dipole moment in unit cell = -0.0000 0.0000 -5.9324 D Electric field for dipole correction = 0.000000 -0.000000 0.001640 Ry/Bohr/e siesta: 20 -117980.1190 -117980.1175 -117980.2026 0.0006 -4.9139 Dipole moment in unit cell = -0.0000 0.0000 -5.9351 D Electric field for dipole correction = 0.000000 -0.000000 0.001640 Ry/Bohr/e siesta: 21 -117980.1189 -117980.1176 -117980.2027 0.0006 -4.9141 Dipole moment in unit cell = -0.0000 0.0000 -5.9360 D Electric field for dipole correction = 0.000000 -0.000000 0.001641 Ry/Bohr/e siesta: 22 -117980.1190 -117980.1176 -117980.2027 0.0005 -4.9141 Dipole moment in unit cell = -0.0000 0.0000 -5.9336 D Electric field for dipole correction = 0.000000 -0.000000 0.001640 Ry/Bohr/e siesta: 23 -117980.1190 -117980.1180 -117980.2031 0.0003 -4.9141 Dipole moment in unit cell = -0.0000 0.0000 -5.9340 D Electric field for dipole correction = 0.000000 -0.000000 0.001640 Ry/Bohr/e siesta: E_KS(eV) = -117980.1181 siesta: Atomic forces (eV/Ang): 1 -0.271826 0.226439 0.011292 2 0.069534 -0.100801 -0.020646 3 0.200838 0.002671 -0.014008 4 0.135536 0.055075 0.044242 5 -0.108826 0.093844 0.087031 6 -0.112491 -0.028211 -0.007658 7 -0.017329 0.224630 0.085569 8 0.005324 -0.162685 0.063334 9 0.039619 -0.323377 -0.044645 10 -0.130528 0.054705 0.063630 11 -0.109249 0.013011 0.044318 12 0.064172 -0.084628 0.035223 13 -0.065682 0.101639 0.061981 14 -0.014993 -0.050892 0.064100 15 0.098308 0.004046 0.068415 16 -0.027875 0.149789 -0.030477 17 0.006554 0.038635 -0.145349 18 -0.073542 0.033553 0.030840 19 -0.127827 -0.063498 -0.003561 20 0.006687 0.011831 0.062236 21 0.096901 0.304195 0.148100 22 -0.296045 0.120633 -0.693495 23 0.025893 0.009742 -0.027744 24 0.010868 -0.087586 0.113800 25 0.029176 -0.014773 -0.065063 26 0.006604 -0.000453 -0.037442 27 -0.056164 0.078423 -0.068265 28 -0.020855 -0.073485 -0.095760 29 0.002490 0.010384 -0.083056 30 0.010053 -0.160520 -0.016697 31 0.001436 0.016680 -0.056401 32 0.019101 0.012038 0.032077 33 0.029805 -0.004872 -0.072753 34 -0.036162 -0.038842 0.323529 35 -0.025704 0.009902 -0.096150 36 -0.018258 -0.085754 -0.038490 37 0.008596 0.053283 -0.022087 38 0.007785 -0.004099 0.044256 39 0.002109 0.145308 0.052049 40 0.026511 -0.006898 -0.035412 41 -0.010624 -0.005541 0.069790 42 -0.019522 -0.016367 -0.016549 43 -0.016995 0.048442 -0.062176 44 -0.009252 -0.048241 -0.005939 45 -0.010361 0.043739 0.018704 46 0.034517 -0.129052 -0.052811 47 0.017247 0.058144 -0.012111 48 0.001581 -0.112553 0.038394 49 0.071304 0.062416 0.770588 50 0.074725 -0.118044 0.627473 51 0.007021 -0.201028 -0.381943 52 -0.002262 -0.104719 0.573411 53 -0.071633 0.045018 0.566828 54 -0.062801 -0.094018 0.469968 55 -0.011354 0.011374 0.503502 56 0.018774 -0.074229 0.770415 57 0.045313 0.100433 0.601449 58 -0.160737 0.130594 -0.143790 59 -0.043879 0.082418 0.679307 60 0.156837 0.123060 0.066830 61 -0.044986 0.021700 0.150497 62 -0.078971 -0.072376 -0.019245 63 0.036392 0.055031 0.121797 64 0.047084 -0.013955 -0.015385 65 0.017707 0.046143 0.107538 66 0.038993 0.017764 0.240167 67 0.071529 -0.095785 -0.157271 68 0.021438 0.042517 -0.150170 69 -0.100103 -0.071449 -0.132082 70 -0.046946 0.095988 -0.160104 71 0.034572 -0.076943 0.010597 72 0.029618 0.030216 -0.013041 73 0.009978 0.000439 -0.057270 74 0.010602 0.015388 -0.028336 75 -0.006829 -0.002771 -0.050168 76 -0.003639 0.009259 -0.021701 77 0.000630 -0.003799 -0.038591 78 -0.002094 0.008866 0.028702 79 -0.003551 0.016544 0.004335 80 -0.008781 -0.008438 0.009458 81 0.008521 0.014129 -0.004879 82 0.012434 -0.013221 0.007090 83 -0.001776 0.013214 -0.005839 84 -0.002228 -0.011288 0.010846 85 -0.005622 0.033386 0.099239 86 -0.014666 0.044215 0.073538 87 0.002810 0.037328 0.106926 88 0.011373 0.043301 0.084565 89 0.000802 0.031835 0.114607 90 0.000338 0.036546 0.097266 91 -0.000993 -0.035644 -0.107742 92 -0.000971 -0.012857 -0.108630 93 -0.004205 -0.023772 -0.098310 94 -0.001466 -0.010501 -0.099307 95 0.004335 -0.025084 -0.105531 96 0.001963 -0.005277 -0.100329 97 -0.001251 0.023299 0.153075 98 -0.002036 0.019498 0.160978 99 0.001524 0.023869 0.153035 100 0.003478 0.020184 0.160150 101 0.000249 0.021983 0.150509 102 0.000232 0.020513 0.156302 103 0.003471 -0.015373 0.013445 104 0.003033 -0.020417 0.013270 105 -0.002777 -0.015278 0.011905 106 -0.001759 -0.019876 0.011053 107 -0.000249 -0.012136 0.017935 108 -0.000015 -0.018294 0.015662 109 0.001109 -0.170224 -0.167293 110 0.002310 -0.170568 -0.170721 111 -0.000137 -0.169326 -0.168362 112 -0.000417 -0.168791 -0.173341 113 -0.002120 -0.168615 -0.168113 114 -0.002896 -0.170712 -0.170475 115 -0.002330 0.067522 -0.202778 116 -0.002110 0.072271 -0.203436 117 -0.000342 0.067655 -0.200604 118 -0.000735 0.069522 -0.203331 119 0.002340 0.065084 -0.203717 120 0.000939 0.072013 -0.203215 121 -0.000540 0.067385 -0.342394 122 -0.000825 0.066409 -0.338998 123 0.000420 0.068306 -0.336885 124 0.000863 0.067327 -0.335744 125 0.000019 0.067185 -0.349806 126 0.000235 0.064811 -0.350036 127 -0.000057 -0.030003 -0.205364 128 -0.000134 -0.030609 -0.207655 129 0.000065 -0.030851 -0.210311 130 0.000087 -0.031056 -0.209870 131 0.000000 -0.028733 -0.197028 132 -0.000026 -0.028937 -0.196082 133 -0.169292 0.166192 -0.296064 ---------------------------------------- Tot -0.737945 0.222804 -0.158865 ---------------------------------------- Max 0.770588 Res 0.140413 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.693495 constrained Stress-tensor-Voigt (kbar): -17.21 -16.68 -6.78 0.11 -0.31 0.34 (Free)E + p*V (eV/cell) -117935.3541 Target enthalpy (eV/cell) -117980.2032 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 1.850 -0.029 1.638 1.918 1.661 -0.077 -0.145 -0.078 0.006 0.006 0.004 0.006 0.006 2 6.746 1.849 -0.027 1.639 1.899 1.648 -0.077 -0.137 -0.075 0.006 0.006 0.004 0.006 0.007 3 6.742 1.849 -0.027 1.652 1.906 1.624 -0.073 -0.138 -0.078 0.006 0.006 0.003 0.006 0.007 4 6.723 1.825 -0.022 1.759 1.664 1.731 -0.089 -0.076 -0.096 0.007 0.005 0.003 0.007 0.006 5 6.735 1.849 -0.026 1.640 1.905 1.625 -0.076 -0.137 -0.074 0.007 0.006 0.004 0.006 0.007 6 6.757 1.855 -0.031 1.627 1.910 1.660 -0.077 -0.140 -0.075 0.006 0.006 0.004 0.006 0.006 7 6.768 1.845 -0.028 1.640 1.924 1.659 -0.077 -0.146 -0.078 0.006 0.006 0.004 0.006 0.006 8 6.744 1.846 -0.027 1.642 1.902 1.643 -0.078 -0.137 -0.075 0.006 0.006 0.003 0.006 0.006 9 6.734 1.827 -0.024 1.732 1.667 1.772 -0.104 -0.077 -0.086 0.004 0.008 0.003 0.004 0.008 10 6.772 1.854 -0.031 1.675 1.913 1.632 -0.081 -0.145 -0.074 0.006 0.006 0.004 0.006 0.006 11 6.739 1.848 -0.026 1.651 1.900 1.628 -0.074 -0.137 -0.078 0.006 0.006 0.003 0.005 0.007 12 6.728 1.810 -0.015 1.740 1.682 1.738 -0.082 -0.079 -0.091 0.007 0.004 0.003 0.006 0.005 25 6.795 1.860 -0.041 1.749 1.753 1.744 -0.100 -0.107 -0.097 0.006 0.007 0.005 0.008 0.006 26 6.793 1.860 -0.040 1.746 1.754 1.744 -0.099 -0.107 -0.098 0.006 0.007 0.005 0.008 0.006 27 6.786 1.861 -0.040 1.763 1.731 1.739 -0.103 -0.103 -0.096 0.006 0.007 0.006 0.007 0.006 28 6.786 1.861 -0.040 1.750 1.730 1.753 -0.098 -0.103 -0.100 0.006 0.007 0.006 0.008 0.006 29 6.781 1.861 -0.039 1.759 1.728 1.737 -0.101 -0.102 -0.094 0.006 0.007 0.006 0.007 0.006 30 6.789 1.860 -0.040 1.751 1.735 1.751 -0.098 -0.104 -0.100 0.006 0.007 0.006 0.008 0.006 31 6.799 1.860 -0.041 1.753 1.754 1.746 -0.100 -0.108 -0.099 0.006 0.008 0.005 0.007 0.006 32 6.782 1.861 -0.039 1.744 1.736 1.747 -0.098 -0.103 -0.096 0.006 0.007 0.006 0.007 0.006 33 6.791 1.860 -0.040 1.748 1.751 1.742 -0.098 -0.107 -0.098 0.006 0.008 0.005 0.007 0.006 34 6.805 1.880 -0.051 1.791 1.667 1.784 -0.112 -0.081 -0.110 0.007 0.009 0.007 0.009 0.007 35 6.803 1.861 -0.042 1.753 1.758 1.750 -0.100 -0.109 -0.100 0.007 0.008 0.005 0.008 0.006 36 6.780 1.861 -0.039 1.748 1.731 1.748 -0.099 -0.102 -0.099 0.006 0.007 0.006 0.007 0.006 49 6.807 1.855 -0.040 1.758 1.750 1.758 -0.101 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 50 6.810 1.855 -0.040 1.763 1.750 1.757 -0.102 -0.104 -0.101 0.007 0.007 0.006 0.007 0.006 51 6.834 1.857 -0.045 1.779 1.757 1.770 -0.108 -0.103 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.814 1.855 -0.041 1.767 1.748 1.760 -0.103 -0.104 -0.102 0.007 0.008 0.006 0.007 0.006 53 6.814 1.855 -0.041 1.763 1.750 1.763 -0.103 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 54 6.815 1.855 -0.041 1.767 1.750 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 1.759 -0.102 -0.108 -0.101 0.007 0.008 0.006 0.008 0.007 56 6.809 1.856 -0.041 1.758 1.754 1.757 -0.101 -0.107 -0.101 0.007 0.007 0.006 0.007 0.007 57 6.811 1.856 -0.041 1.758 1.753 1.760 -0.101 -0.107 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.832 1.857 -0.045 1.769 1.760 1.775 -0.107 -0.106 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.809 1.856 -0.041 1.756 1.755 1.759 -0.101 -0.107 -0.101 0.007 0.007 0.006 0.008 0.007 60 6.828 1.856 -0.044 1.766 1.762 1.771 -0.105 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 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 74 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 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 1.770 1.765 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 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.830 1.854 -0.043 1.772 1.763 1.768 -0.108 -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 1.767 -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 1.767 -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 1.748 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 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.765 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 1.736 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 11.141 0.327 0.243 1.960 1.976 1.964 1.976 1.951 0.010 0.008 0.010 0.008 0.010 0.230 0.235 0.232 14 11.143 0.328 0.245 1.960 1.974 1.964 1.974 1.949 0.010 0.009 0.011 0.009 0.010 0.228 0.238 0.234 15 11.170 0.370 0.224 1.965 1.976 1.969 1.982 1.963 0.009 0.008 0.009 0.006 0.008 0.237 0.234 0.210 16 11.166 0.365 0.226 1.959 1.981 1.969 1.975 1.968 0.008 0.006 0.009 0.008 0.009 0.210 0.233 0.238 17 11.168 0.376 0.220 1.965 1.976 1.969 1.982 1.962 0.009 0.008 0.009 0.006 0.009 0.232 0.232 0.213 18 11.155 0.347 0.232 1.958 1.979 1.969 1.974 1.968 0.008 0.007 0.009 0.008 0.009 0.213 0.236 0.236 19 11.131 0.322 0.248 1.950 1.974 1.962 1.973 1.955 0.011 0.009 0.011 0.010 0.011 0.231 0.234 0.229 20 11.177 0.377 0.219 1.970 1.978 1.972 1.978 1.962 0.008 0.007 0.009 0.007 0.008 0.227 0.235 0.219 21 11.144 0.335 0.239 1.944 1.974 1.965 1.977 1.967 0.010 0.009 0.011 0.008 0.011 0.233 0.235 0.225 22 11.192 0.356 0.314 1.982 1.976 1.941 1.974 1.983 0.005 0.010 0.007 0.009 0.005 0.218 0.207 0.205 23 11.130 0.314 0.251 1.950 1.973 1.962 1.972 1.956 0.011 0.009 0.011 0.009 0.011 0.232 0.236 0.230 24 11.182 0.376 0.222 1.970 1.979 1.972 1.978 1.962 0.008 0.007 0.009 0.006 0.008 0.230 0.236 0.218 37 11.214 0.417 0.195 1.975 1.980 1.974 1.979 1.974 0.006 0.005 0.008 0.006 0.006 0.229 0.224 0.235 38 11.196 0.385 0.211 1.975 1.979 1.974 1.979 1.974 0.006 0.005 0.008 0.005 0.006 0.235 0.224 0.230 39 11.182 0.316 0.260 1.978 1.978 1.970 1.977 1.973 0.005 0.004 0.007 0.006 0.006 0.225 0.238 0.239 40 11.200 0.390 0.210 1.975 1.978 1.973 1.978 1.975 0.006 0.006 0.008 0.006 0.006 0.236 0.226 0.229 41 11.202 0.397 0.205 1.976 1.979 1.973 1.978 1.974 0.006 0.005 0.008 0.006 0.006 0.229 0.225 0.235 42 11.191 0.374 0.217 1.975 1.978 1.973 1.978 1.974 0.006 0.005 0.008 0.006 0.006 0.235 0.225 0.230 43 11.185 0.374 0.215 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.230 0.222 0.232 44 11.215 0.406 0.202 1.977 1.979 1.975 1.978 1.973 0.006 0.006 0.008 0.006 0.006 0.233 0.226 0.236 45 11.203 0.395 0.207 1.973 1.979 1.974 1.978 1.976 0.006 0.005 0.008 0.006 0.006 0.231 0.223 0.236 46 11.184 0.344 0.238 1.975 1.978 1.973 1.978 1.976 0.006 0.006 0.007 0.005 0.005 0.233 0.231 0.230 47 11.197 0.387 0.210 1.973 1.978 1.974 1.978 1.977 0.006 0.006 0.008 0.006 0.006 0.229 0.224 0.236 48 11.185 0.318 0.258 1.976 1.977 1.971 1.978 1.977 0.005 0.005 0.007 0.005 0.005 0.234 0.239 0.231 61 11.169 0.331 0.237 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 62 11.176 0.330 0.239 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.233 0.232 0.232 63 11.169 0.330 0.237 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 64 11.174 0.329 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 0.233 65 11.171 0.333 0.236 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 11.142 0.307 0.246 1.976 1.979 1.975 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.228 0.219 0.230 67 11.178 0.343 0.232 1.976 1.980 1.974 1.979 1.976 0.006 0.005 0.006 0.005 0.006 0.232 0.231 0.229 68 11.178 0.344 0.231 1.976 1.980 1.973 1.979 1.976 0.006 0.005 0.006 0.005 0.006 0.231 0.231 0.231 69 11.179 0.344 0.231 1.976 1.980 1.973 1.979 1.976 0.006 0.005 0.006 0.005 0.006 0.232 0.231 0.230 70 11.180 0.345 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 0.232 71 11.172 0.345 0.228 1.976 1.980 1.973 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.228 0.229 72 11.175 0.347 0.228 1.976 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.230 0.229 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 0.245 1.975 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 0.233 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 0.372 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 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 0.372 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 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 0.201 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 2.012 0.605 0.031 0.222 0.196 0.227 0.095 0.090 0.099 0.104 0.074 0.078 0.084 0.108 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 11. Mean atomic displacement = 0.0250 * Maximum dynamic memory allocated = 1342 MB siesta: ============================== Begin CG move = 35 ============================== outcoor: Atomic coordinates (fractional): 0.48703039 0.42107026 0.37906976 1 1 O 0.48496195 0.91957306 0.37674524 1 2 O 0.98849472 0.16897714 0.37675299 1 3 O 1.01296219 0.65536222 0.38296898 1 4 O 0.65238169 0.16877030 0.37574230 1 5 O 0.65539879 0.67425697 0.38022732 1 6 O 0.81993975 0.42114812 0.37853869 1 7 O 0.82202891 0.91866477 0.37609071 1 8 O 0.15375985 0.44645608 0.38240828 1 9 O 0.15638152 0.91431427 0.38037055 1 10 O 0.31444678 0.17008082 0.37623078 1 11 O 0.30657924 0.65916324 0.38444358 1 12 O 0.65268758 0.33753787 0.36751672 2 13 Zn 0.65211190 0.83790577 0.36746916 2 14 Zn 0.98382570 0.33661547 0.36937241 2 15 Zn 0.99133431 0.83685931 0.36971348 2 16 Zn 0.32198815 0.33791292 0.36976536 2 17 Zn 0.31940931 0.83257531 0.36924575 2 18 Zn 0.48346973 0.08710266 0.36658980 2 19 Zn 0.49315652 0.58723511 0.36945753 2 20 Zn 0.15150312 0.07803986 0.36742965 2 21 Zn 0.12716625 0.57736870 0.35073583 2 22 Zn 0.81979662 0.08680977 0.36582181 2 23 Zn 0.81741887 0.58765358 0.36942397 2 24 Zn 0.65141945 0.33134669 0.32353957 1 25 O 0.65085271 0.82873988 0.32372163 1 26 O 0.98831934 0.33475932 0.32548167 1 27 O 0.98715488 0.82885879 0.32598462 1 28 O 0.31600571 0.33322214 0.32560668 1 29 O 0.31737653 0.82933979 0.32549476 1 30 O 0.48409266 0.08121269 0.32287456 1 31 O 0.48386829 0.58317806 0.32511463 1 32 O 0.15039445 0.08073012 0.32340566 1 33 O 0.15169347 0.58313586 0.31334539 1 34 O 0.81875558 0.08194372 0.32256597 1 35 O 0.82293059 0.58455937 0.32544134 1 36 O 0.81882421 0.41454366 0.31087412 2 37 Zn 0.81864667 0.91260045 0.31097989 2 38 Zn 0.15271241 0.40254650 0.30761693 2 39 Zn 0.15097538 0.91280061 0.31004812 2 40 Zn 0.48301100 0.41344659 0.31023823 2 41 Zn 0.48445772 0.91302392 0.30998666 2 42 Zn 0.65096661 0.16393343 0.30910409 2 43 Zn 0.65184900 0.66224627 0.30945455 2 44 Zn 0.31749970 0.16489689 0.30962300 2 45 Zn 0.32925950 0.67158455 0.30739934 2 46 Zn 0.98481570 0.16667956 0.30942564 2 47 Zn 0.97333105 0.67263002 0.30700552 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 0.16257496 0.59017276 0.39833448 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 -7.1306 D Electric field for dipole correction = 0.000000 -0.000000 0.001971 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117980.2588 -117980.3121 -117980.3972 0.1571 -4.9069 Dipole moment in unit cell = 0.0000 -0.0000 6.0457 D Electric field for dipole correction = -0.000000 0.000000 -0.001671 Ry/Bohr/e siesta: 2 -117997.3793 -117979.0411 -117979.1207 0.9788 -3.6076 Dipole moment in unit cell = -0.0000 0.0000 -6.5457 D Electric field for dipole correction = 0.000000 -0.000000 0.001809 Ry/Bohr/e siesta: 3 -117980.2019 -117980.3071 -117980.3682 0.0457 -4.9569 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: 4 -117980.2000 -117980.3053 -117980.3898 0.0444 -4.9607 Dipole moment in unit cell = -0.0000 0.0000 -6.4791 D Electric field for dipole correction = 0.000000 -0.000000 0.001791 Ry/Bohr/e siesta: 5 -117980.1980 -117980.3039 -117980.3901 0.0434 -4.9584 Dipole moment in unit cell = -0.0000 0.0000 -6.3010 D Electric field for dipole correction = 0.000000 -0.000000 0.001742 Ry/Bohr/e siesta: 6 -117980.1903 -117980.2925 -117980.3775 0.0428 -4.9591 Dipole moment in unit cell = -0.0000 0.0000 -6.1882 D Electric field for dipole correction = 0.000000 -0.000000 0.001710 Ry/Bohr/e siesta: 7 -117980.1845 -117980.2713 -117980.3577 0.0270 -4.9473 Dipole moment in unit cell = -0.0000 0.0000 -5.9579 D Electric field for dipole correction = 0.000000 -0.000000 0.001647 Ry/Bohr/e siesta: 8 -117980.1841 -117980.2432 -117980.3282 0.0199 -4.9398 Dipole moment in unit cell = -0.0000 0.0000 -5.9782 D Electric field for dipole correction = 0.000000 -0.000000 0.001652 Ry/Bohr/e siesta: 9 -117980.1867 -117980.2301 -117980.3164 0.0168 -4.9289 Dipole moment in unit cell = -0.0000 0.0000 -5.9442 D Electric field for dipole correction = 0.000000 -0.000000 0.001643 Ry/Bohr/e siesta: 10 -117980.1870 -117980.2140 -117980.2986 0.0139 -4.9234 Dipole moment in unit cell = -0.0000 0.0000 -5.9781 D Electric field for dipole correction = 0.000000 -0.000000 0.001652 Ry/Bohr/e siesta: 11 -117980.1879 -117980.2026 -117980.2872 0.0171 -4.9182 Dipole moment in unit cell = -0.0000 0.0000 -6.0369 D Electric field for dipole correction = 0.000000 -0.000000 0.001669 Ry/Bohr/e siesta: 12 -117980.1865 -117980.1952 -117980.2787 0.0165 -4.9194 Dipole moment in unit cell = -0.0000 0.0000 -6.0525 D Electric field for dipole correction = 0.000000 -0.000000 0.001673 Ry/Bohr/e siesta: 13 -117980.1853 -117980.1857 -117980.2686 0.0163 -4.9243 Dipole moment in unit cell = -0.0000 0.0000 -6.0886 D Electric field for dipole correction = 0.000000 -0.000000 0.001683 Ry/Bohr/e siesta: 14 -117980.1833 -117980.1787 -117980.2620 0.0130 -4.9312 Dipole moment in unit cell = -0.0000 0.0000 -6.1265 D Electric field for dipole correction = 0.000000 -0.000000 0.001693 Ry/Bohr/e siesta: 15 -117980.1827 -117980.1750 -117980.2590 0.0064 -4.9308 Dipole moment in unit cell = -0.0000 0.0000 -6.1201 D Electric field for dipole correction = 0.000000 -0.000000 0.001692 Ry/Bohr/e siesta: 16 -117980.1822 -117980.1744 -117980.2584 0.0069 -4.9314 Dipole moment in unit cell = -0.0000 0.0000 -6.1240 D Electric field for dipole correction = 0.000000 -0.000000 0.001693 Ry/Bohr/e siesta: 17 -117980.1819 -117980.1745 -117980.2588 0.0035 -4.9342 Dipole moment in unit cell = -0.0000 0.0000 -6.1230 D Electric field for dipole correction = 0.000000 -0.000000 0.001692 Ry/Bohr/e siesta: 18 -117980.1817 -117980.1746 -117980.2591 0.0018 -4.9355 Dipole moment in unit cell = -0.0000 0.0000 -6.1266 D Electric field for dipole correction = 0.000000 -0.000000 0.001693 Ry/Bohr/e siesta: 19 -117980.1815 -117980.1755 -117980.2601 0.0015 -4.9368 Dipole moment in unit cell = -0.0000 0.0000 -6.1251 D Electric field for dipole correction = 0.000000 -0.000000 0.001693 Ry/Bohr/e siesta: 20 -117980.1815 -117980.1754 -117980.2600 0.0016 -4.9370 Dipole moment in unit cell = -0.0000 0.0000 -6.1193 D Electric field for dipole correction = 0.000000 -0.000000 0.001691 Ry/Bohr/e siesta: 21 -117980.1815 -117980.1761 -117980.2607 0.0017 -4.9372 Dipole moment in unit cell = -0.0000 0.0000 -6.1184 D Electric field for dipole correction = 0.000000 -0.000000 0.001691 Ry/Bohr/e siesta: 22 -117980.1815 -117980.1764 -117980.2611 0.0014 -4.9374 Dipole moment in unit cell = -0.0000 0.0000 -6.1199 D Electric field for dipole correction = 0.000000 -0.000000 0.001692 Ry/Bohr/e siesta: 23 -117980.1815 -117980.1781 -117980.2628 0.0010 -4.9371 Dipole moment in unit cell = -0.0000 0.0000 -6.1195 D Electric field for dipole correction = 0.000000 -0.000000 0.001691 Ry/Bohr/e siesta: 24 -117980.1815 -117980.1787 -117980.2633 0.0009 -4.9369 Dipole moment in unit cell = -0.0000 0.0000 -6.1130 D Electric field for dipole correction = 0.000000 -0.000000 0.001690 Ry/Bohr/e siesta: 25 -117980.1816 -117980.1791 -117980.2638 0.0007 -4.9365 Dipole moment in unit cell = -0.0000 0.0000 -6.1121 D Electric field for dipole correction = 0.000000 -0.000000 0.001689 Ry/Bohr/e siesta: 26 -117980.1815 -117980.1792 -117980.2638 0.0007 -4.9365 Dipole moment in unit cell = -0.0000 0.0000 -6.1145 D Electric field for dipole correction = 0.000000 -0.000000 0.001690 Ry/Bohr/e siesta: 27 -117980.1815 -117980.1799 -117980.2646 0.0003 -4.9360 Dipole moment in unit cell = -0.0000 0.0000 -6.1148 D Electric field for dipole correction = 0.000000 -0.000000 0.001690 Ry/Bohr/e siesta: E_KS(eV) = -117980.1799 siesta: Atomic forces (eV/Ang): 1 -0.001557 0.027845 0.010410 2 -0.012301 0.040186 -0.030022 3 -0.046076 0.049448 -0.067127 4 -0.000170 0.195085 -0.180381 5 -0.034981 0.056220 0.009903 6 0.030236 -0.081317 -0.018415 7 -0.059734 0.064970 -0.021173 8 -0.059458 0.029733 -0.011513 9 -0.016223 -0.185993 -0.127155 10 -0.026765 0.198849 0.065890 11 0.055102 -0.004676 0.049658 12 0.166391 0.189744 -0.127530 13 -0.096925 0.082268 0.108853 14 -0.003012 0.020329 -0.001834 15 0.134975 -0.024591 0.056605 16 -0.073311 -0.026666 -0.118405 17 -0.135594 0.010405 -0.200969 18 -0.033297 -0.168522 0.027532 19 0.003599 -0.007344 0.012643 20 -0.042360 0.045288 0.005115 21 -0.006157 0.107119 0.073563 22 -0.148785 -0.057156 0.491858 23 -0.004194 0.043545 0.114066 24 -0.140290 -0.009885 0.103228 25 -0.028313 0.021499 0.029359 26 0.018545 0.006177 -0.011051 27 -0.064706 0.085438 0.016819 28 0.000718 -0.122321 -0.084351 29 0.028742 -0.005131 -0.074121 30 -0.045437 -0.075733 -0.021748 31 0.005470 -0.015997 -0.036299 32 -0.049191 -0.023033 -0.016907 33 0.017641 -0.050328 -0.037220 34 0.091598 -0.028090 -0.337863 35 -0.009432 0.004657 -0.050854 36 0.004643 -0.041290 0.025594 37 -0.023825 -0.015300 -0.019039 38 -0.010241 0.010242 -0.080486 39 -0.024617 -0.035291 0.026384 40 0.082142 0.013606 -0.021388 41 0.108952 0.063604 0.076631 42 -0.059670 -0.025612 0.004060 43 -0.024389 0.010590 -0.036172 44 -0.037602 -0.019491 0.033233 45 -0.029997 0.036243 -0.026706 46 0.156193 -0.060548 0.037983 47 0.044764 0.112241 0.018038 48 -0.111420 0.022317 -0.021202 49 0.071743 0.073687 0.724962 50 0.075321 -0.122565 0.664732 51 0.009777 -0.202077 -0.427280 52 0.002748 -0.110987 0.566690 53 -0.077257 0.049502 0.597846 54 -0.065440 -0.096535 0.471903 55 -0.012664 0.014097 0.476586 56 0.020182 -0.078794 0.759356 57 0.044848 0.108854 0.577649 58 -0.171361 0.134120 -0.185827 59 -0.041891 0.087804 0.677790 60 0.163513 0.121860 0.002483 61 -0.042710 0.004159 0.159684 62 -0.080217 -0.072316 -0.030319 63 0.031236 0.055855 0.124744 64 0.052290 -0.028017 -0.019858 65 0.020385 0.047640 0.115275 66 0.035452 0.014078 0.232564 67 0.079412 -0.099448 -0.158384 68 0.021730 0.052858 -0.150791 69 -0.097914 -0.075971 -0.131262 70 -0.061563 0.109590 -0.154439 71 0.024713 -0.073587 0.015681 72 0.044196 0.043768 -0.005825 73 0.009773 0.002823 -0.061498 74 0.010901 0.015634 -0.027452 75 -0.006466 -0.003151 -0.051882 76 -0.003884 0.011350 -0.021551 77 0.000526 -0.004130 -0.040513 78 -0.002070 0.010077 0.031380 79 -0.004587 0.017429 0.000702 80 -0.008709 -0.010139 0.010453 81 0.008471 0.015398 -0.004848 82 0.014651 -0.015161 0.003307 83 -0.000619 0.013441 -0.007115 84 -0.004234 -0.013206 0.007575 85 -0.006165 0.032334 0.100396 86 -0.015367 0.046041 0.073181 87 0.002741 0.037652 0.108807 88 0.012019 0.043373 0.083092 89 0.001343 0.031162 0.115243 90 0.000326 0.037637 0.096914 91 -0.000103 -0.037152 -0.107511 92 -0.002316 -0.012448 -0.107738 93 -0.004616 -0.024386 -0.098178 94 -0.001312 -0.010111 -0.096068 95 0.003847 -0.026147 -0.103998 96 0.003112 -0.004969 -0.099595 97 -0.001284 0.023213 0.152378 98 -0.002172 0.019447 0.161069 99 0.001615 0.024095 0.152459 100 0.003593 0.019801 0.159938 101 0.000122 0.022088 0.149793 102 0.000237 0.020286 0.155969 103 0.003546 -0.015216 0.013299 104 0.003009 -0.020466 0.012588 105 -0.002729 -0.015063 0.011619 106 -0.001940 -0.019978 0.010722 107 -0.000376 -0.011842 0.017832 108 0.000161 -0.018380 0.015208 109 0.001129 -0.170220 -0.167107 110 0.002439 -0.170696 -0.170745 111 -0.000088 -0.169406 -0.168138 112 -0.000487 -0.168871 -0.173529 113 -0.002156 -0.168779 -0.167787 114 -0.002922 -0.170739 -0.170516 115 -0.002337 0.067446 -0.202753 116 -0.002172 0.072520 -0.203273 117 -0.000388 0.067597 -0.200516 118 -0.000639 0.069745 -0.203179 119 0.002407 0.065006 -0.203543 120 0.000936 0.072291 -0.203304 121 -0.000541 0.067459 -0.342458 122 -0.000829 0.066403 -0.338954 123 0.000444 0.068376 -0.336907 124 0.000877 0.067304 -0.335727 125 -0.000003 0.067262 -0.349834 126 0.000254 0.064804 -0.349989 127 -0.000061 -0.029993 -0.205388 128 -0.000141 -0.030617 -0.207659 129 0.000063 -0.030847 -0.210329 130 0.000092 -0.031071 -0.209884 131 -0.000001 -0.028721 -0.197047 132 -0.000028 -0.028945 -0.196091 133 0.074981 -0.114687 -0.079096 ---------------------------------------- Tot -0.381915 0.104858 -0.256326 ---------------------------------------- Max 0.759356 Res 0.134350 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.491858 constrained Stress-tensor-Voigt (kbar): -17.62 -16.70 -7.26 -0.03 -0.33 0.26 (Free)E + p*V (eV/cell) -117934.4042 Target enthalpy (eV/cell) -117980.2645 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 6.766 1.849 -0.029 1.638 1.917 1.663 -0.077 -0.145 -0.079 0.006 0.006 0.004 0.006 0.006 2 6.746 1.848 -0.027 1.639 1.897 1.650 -0.077 -0.137 -0.075 0.006 0.006 0.004 0.006 0.007 3 6.739 1.849 -0.027 1.654 1.903 1.621 -0.073 -0.138 -0.077 0.006 0.006 0.003 0.006 0.007 4 6.737 1.827 -0.024 1.764 1.671 1.739 -0.091 -0.078 -0.099 0.007 0.005 0.003 0.007 0.006 5 6.730 1.850 -0.026 1.640 1.897 1.625 -0.076 -0.136 -0.074 0.007 0.006 0.004 0.006 0.006 6 6.757 1.855 -0.031 1.624 1.910 1.662 -0.076 -0.140 -0.075 0.006 0.006 0.004 0.006 0.006 7 6.767 1.846 -0.028 1.639 1.922 1.660 -0.076 -0.146 -0.078 0.006 0.006 0.004 0.006 0.006 8 6.746 1.847 -0.027 1.643 1.903 1.642 -0.079 -0.137 -0.074 0.006 0.006 0.004 0.006 0.006 9 6.735 1.824 -0.023 1.728 1.677 1.769 -0.102 -0.079 -0.086 0.004 0.007 0.003 0.004 0.008 10 6.774 1.853 -0.032 1.677 1.913 1.632 -0.082 -0.145 -0.073 0.006 0.006 0.004 0.006 0.006 11 6.742 1.847 -0.027 1.652 1.904 1.627 -0.074 -0.137 -0.078 0.006 0.006 0.003 0.006 0.007 12 6.731 1.808 -0.013 1.739 1.687 1.736 -0.081 -0.079 -0.091 0.007 0.004 0.002 0.006 0.005 25 6.794 1.860 -0.041 1.748 1.754 1.743 -0.100 -0.107 -0.097 0.006 0.007 0.005 0.008 0.006 26 6.792 1.860 -0.040 1.745 1.755 1.743 -0.099 -0.107 -0.098 0.006 0.007 0.005 0.008 0.006 27 6.787 1.861 -0.040 1.761 1.736 1.738 -0.103 -0.104 -0.095 0.006 0.007 0.006 0.007 0.006 28 6.786 1.861 -0.040 1.748 1.733 1.752 -0.098 -0.103 -0.100 0.006 0.007 0.006 0.008 0.006 29 6.783 1.861 -0.039 1.760 1.732 1.736 -0.101 -0.103 -0.094 0.006 0.007 0.006 0.007 0.006 30 6.787 1.860 -0.040 1.749 1.734 1.751 -0.097 -0.103 -0.100 0.006 0.007 0.006 0.008 0.006 31 6.798 1.860 -0.041 1.753 1.754 1.746 -0.100 -0.108 -0.099 0.006 0.008 0.005 0.007 0.006 32 6.780 1.861 -0.039 1.743 1.735 1.745 -0.098 -0.103 -0.096 0.006 0.007 0.006 0.007 0.006 33 6.789 1.860 -0.040 1.746 1.752 1.739 -0.097 -0.107 -0.098 0.006 0.007 0.005 0.007 0.006 34 6.816 1.884 -0.055 1.797 1.670 1.786 -0.115 -0.079 -0.113 0.007 0.009 0.007 0.009 0.007 35 6.805 1.861 -0.043 1.752 1.760 1.751 -0.101 -0.109 -0.100 0.007 0.008 0.005 0.008 0.007 36 6.782 1.861 -0.039 1.748 1.734 1.746 -0.098 -0.103 -0.099 0.006 0.007 0.006 0.007 0.006 49 6.809 1.855 -0.040 1.758 1.751 1.759 -0.101 -0.104 -0.102 0.007 0.007 0.006 0.007 0.006 50 6.808 1.855 -0.040 1.761 1.751 1.755 -0.102 -0.105 -0.101 0.007 0.007 0.006 0.007 0.006 51 6.835 1.857 -0.045 1.780 1.757 1.770 -0.109 -0.103 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.814 1.855 -0.041 1.767 1.748 1.760 -0.104 -0.104 -0.102 0.007 0.008 0.006 0.007 0.006 53 6.813 1.855 -0.041 1.762 1.750 1.762 -0.102 -0.104 -0.103 0.007 0.007 0.006 0.008 0.006 54 6.815 1.855 -0.041 1.767 1.750 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 1.759 1.758 1.759 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.809 1.856 -0.041 1.758 1.754 1.758 -0.101 -0.107 -0.101 0.007 0.007 0.006 0.007 0.007 57 6.811 1.856 -0.041 1.758 1.754 1.761 -0.101 -0.107 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.832 1.857 -0.045 1.770 1.760 1.775 -0.107 -0.106 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.809 1.856 -0.041 1.756 1.755 1.758 -0.101 -0.108 -0.101 0.007 0.007 0.006 0.008 0.007 60 6.829 1.856 -0.044 1.767 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 1.765 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 0.006 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 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 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 1.854 -0.043 1.772 1.763 1.768 -0.108 -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 1.767 -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 1.767 -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 1.748 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 1.767 -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 1.748 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 1.736 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 1.736 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 11.148 0.336 0.238 1.961 1.976 1.964 1.976 1.953 0.010 0.008 0.010 0.008 0.010 0.230 0.234 0.232 14 11.140 0.325 0.247 1.961 1.974 1.963 1.974 1.947 0.010 0.009 0.011 0.009 0.010 0.228 0.238 0.234 15 11.171 0.372 0.223 1.964 1.976 1.970 1.982 1.963 0.009 0.008 0.009 0.006 0.008 0.237 0.233 0.211 16 11.163 0.361 0.230 1.960 1.981 1.969 1.974 1.967 0.008 0.006 0.009 0.008 0.009 0.208 0.233 0.239 17 11.160 0.369 0.223 1.964 1.976 1.968 1.981 1.962 0.009 0.008 0.009 0.006 0.009 0.231 0.231 0.213 18 11.156 0.350 0.230 1.959 1.979 1.969 1.974 1.968 0.008 0.007 0.009 0.008 0.009 0.214 0.236 0.236 19 11.134 0.327 0.245 1.951 1.974 1.963 1.974 1.956 0.011 0.009 0.011 0.009 0.011 0.231 0.234 0.229 20 11.170 0.369 0.223 1.970 1.978 1.972 1.978 1.960 0.008 0.007 0.009 0.007 0.009 0.226 0.235 0.219 21 11.143 0.333 0.241 1.943 1.974 1.965 1.977 1.967 0.010 0.009 0.011 0.008 0.011 0.233 0.236 0.226 22 11.189 0.348 0.325 1.982 1.977 1.939 1.972 1.983 0.005 0.010 0.007 0.009 0.005 0.218 0.203 0.205 23 11.138 0.324 0.246 1.952 1.974 1.963 1.972 1.958 0.011 0.009 0.011 0.009 0.011 0.232 0.235 0.231 24 11.180 0.373 0.224 1.971 1.979 1.972 1.978 1.962 0.008 0.007 0.009 0.006 0.008 0.230 0.235 0.218 37 11.211 0.412 0.198 1.975 1.980 1.974 1.979 1.974 0.006 0.005 0.008 0.006 0.006 0.229 0.225 0.235 38 11.197 0.386 0.211 1.975 1.979 1.974 1.979 1.973 0.006 0.005 0.008 0.005 0.006 0.234 0.224 0.230 39 11.178 0.307 0.266 1.978 1.977 1.970 1.977 1.974 0.005 0.004 0.007 0.006 0.006 0.224 0.239 0.240 40 11.202 0.394 0.208 1.975 1.978 1.973 1.978 1.975 0.006 0.006 0.008 0.006 0.006 0.236 0.226 0.229 41 11.204 0.400 0.204 1.976 1.979 1.974 1.978 1.974 0.006 0.005 0.008 0.006 0.006 0.230 0.225 0.235 42 11.191 0.376 0.216 1.975 1.978 1.973 1.978 1.974 0.006 0.006 0.008 0.006 0.006 0.235 0.225 0.230 43 11.183 0.372 0.217 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.230 0.222 0.232 44 11.214 0.404 0.203 1.977 1.979 1.975 1.978 1.973 0.006 0.006 0.008 0.006 0.006 0.233 0.226 0.236 45 11.203 0.394 0.207 1.973 1.979 1.974 1.978 1.976 0.006 0.005 0.008 0.006 0.006 0.231 0.223 0.236 46 11.182 0.339 0.241 1.975 1.978 1.972 1.978 1.976 0.006 0.006 0.007 0.005 0.005 0.233 0.232 0.229 47 11.196 0.387 0.210 1.973 1.979 1.974 1.978 1.977 0.006 0.006 0.008 0.006 0.006 0.229 0.224 0.235 48 11.184 0.306 0.267 1.976 1.977 1.971 1.978 1.977 0.005 0.005 0.006 0.004 0.005 0.235 0.241 0.230 61 11.168 0.330 0.237 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 11.176 0.330 0.239 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.233 0.232 0.232 63 11.168 0.330 0.237 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 64 11.174 0.329 0.239 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.232 0.233 65 11.170 0.332 0.236 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 11.141 0.307 0.247 1.976 1.979 1.975 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.228 0.218 0.230 67 11.179 0.343 0.232 1.976 1.980 1.974 1.979 1.976 0.006 0.005 0.006 0.005 0.006 0.233 0.231 0.230 68 11.178 0.344 0.231 1.976 1.980 1.973 1.979 1.976 0.006 0.005 0.006 0.005 0.006 0.231 0.231 0.231 69 11.179 0.344 0.231 1.976 1.980 1.974 1.979 1.976 0.006 0.005 0.006 0.005 0.006 0.232 0.231 0.230 70 11.180 0.345 0.231 1.975 1.980 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.232 71 11.172 0.345 0.228 1.976 1.980 1.973 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.228 0.229 72 11.175 0.347 0.227 1.976 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.230 0.229 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 0.245 1.975 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 0.233 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 0.227 0.228 0.228 92 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 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 0.372 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 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 0.201 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 1.998 0.575 0.032 0.222 0.204 0.222 0.095 0.089 0.099 0.106 0.077 0.078 0.090 0.111 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1345 MB siesta: ============================== Begin CG move = 36 ============================== outcoor: Atomic coordinates (fractional): 0.48720631 0.42096767 0.37908021 1 1 O 0.48494947 0.91970436 0.37676237 1 2 O 0.98832467 0.16898390 0.37675180 1 3 O 1.01309476 0.65544727 0.38303793 1 4 O 0.65245599 0.16876343 0.37573170 1 5 O 0.65550850 0.67427536 0.38022092 1 6 O 0.81996765 0.42106914 0.37848187 1 7 O 0.82203971 0.91875176 0.37606073 1 8 O 0.15390532 0.44657197 0.38251809 1 9 O 0.15637377 0.91438196 0.38036234 1 10 O 0.31453048 0.17004378 0.37622303 1 11 O 0.30661183 0.65935635 0.38440379 1 12 O 0.65270489 0.33749243 0.36751669 2 13 Zn 0.65209112 0.83795840 0.36745479 2 14 Zn 0.98389666 0.33658863 0.36937733 2 15 Zn 0.99132009 0.83666953 0.36970650 2 16 Zn 0.32195314 0.33790425 0.36976219 2 17 Zn 0.31944702 0.83266112 0.36923806 2 18 Zn 0.48356679 0.08715435 0.36659189 2 19 Zn 0.49322180 0.58720458 0.36943799 2 20 Zn 0.15141924 0.07800974 0.36741158 2 21 Zn 0.12764872 0.57724233 0.35090326 2 22 Zn 0.81976920 0.08681703 0.36584199 2 23 Zn 0.81741501 0.58766055 0.36941839 2 24 Zn 0.65135823 0.33134070 0.32355883 1 25 O 0.65085019 0.82875795 0.32372189 1 26 O 0.98834226 0.33466193 0.32550885 1 27 O 0.98714063 0.82884721 0.32598463 1 28 O 0.31604464 0.33318745 0.32560781 1 29 O 0.31734383 0.82943072 0.32549533 1 30 O 0.48409432 0.08117557 0.32287979 1 31 O 0.48381635 0.58313525 0.32510276 1 32 O 0.15038990 0.08068911 0.32341359 1 33 O 0.15170011 0.58308124 0.31341035 1 34 O 0.81875971 0.08190605 0.32257956 1 35 O 0.82290030 0.58458079 0.32545135 1 36 O 0.81881882 0.41447338 0.31089086 2 37 Zn 0.81863840 0.91260340 0.31094999 2 38 Zn 0.15267047 0.40249824 0.30762289 2 39 Zn 0.15097619 0.91279926 0.31005007 2 40 Zn 0.48306812 0.41346364 0.31022196 2 41 Zn 0.48443421 0.91301791 0.30998592 2 42 Zn 0.65097097 0.16389821 0.30911443 2 43 Zn 0.65183250 0.66225690 0.30946230 2 44 Zn 0.31749640 0.16484566 0.30961789 2 45 Zn 0.32924148 0.67161636 0.30741662 2 46 Zn 0.98481749 0.16661449 0.30943243 2 47 Zn 0.97334836 0.67263000 0.30701453 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 0.16291717 0.59024849 0.39846844 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 -5.9710 D Electric field for dipole correction = 0.000000 -0.000000 0.001650 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117980.1830 -117980.1633 -117980.2479 0.0082 -4.9353 Dipole moment in unit cell = -0.0000 0.0000 -8.8374 D Electric field for dipole correction = 0.000000 -0.000000 0.002443 Ry/Bohr/e siesta: 2 -117980.6073 -117980.1183 -117980.2049 0.2864 -4.5336 Dipole moment in unit cell = -0.0000 0.0000 -6.1198 D Electric field for dipole correction = 0.000000 -0.000000 0.001692 Ry/Bohr/e siesta: 3 -117980.1840 -117980.1628 -117980.2349 0.0052 -4.9228 Dipole moment in unit cell = -0.0000 0.0000 -6.0865 D Electric field for dipole correction = 0.000000 -0.000000 0.001682 Ry/Bohr/e siesta: 4 -117980.1833 -117980.1631 -117980.2466 0.0046 -4.9261 Dipole moment in unit cell = -0.0000 0.0000 -6.0789 D Electric field for dipole correction = 0.000000 -0.000000 0.001680 Ry/Bohr/e siesta: 5 -117980.1831 -117980.1641 -117980.2482 0.0042 -4.9286 Dipole moment in unit cell = -0.0000 0.0000 -6.0710 D Electric field for dipole correction = 0.000000 -0.000000 0.001678 Ry/Bohr/e siesta: 6 -117980.1829 -117980.1645 -117980.2489 0.0041 -4.9300 Dipole moment in unit cell = -0.0000 0.0000 -6.0894 D Electric field for dipole correction = 0.000000 -0.000000 0.001683 Ry/Bohr/e siesta: 7 -117980.1826 -117980.1690 -117980.2535 0.0021 -4.9331 Dipole moment in unit cell = -0.0000 0.0000 -6.0947 D Electric field for dipole correction = 0.000000 -0.000000 0.001685 Ry/Bohr/e siesta: 8 -117980.1824 -117980.1720 -117980.2565 0.0025 -4.9348 Dipole moment in unit cell = -0.0000 0.0000 -6.1064 D Electric field for dipole correction = 0.000000 -0.000000 0.001688 Ry/Bohr/e siesta: 9 -117980.1824 -117980.1739 -117980.2586 0.0014 -4.9350 Dipole moment in unit cell = -0.0000 0.0000 -6.1068 D Electric field for dipole correction = 0.000000 -0.000000 0.001688 Ry/Bohr/e siesta: 10 -117980.1822 -117980.1772 -117980.2619 0.0008 -4.9345 Dipole moment in unit cell = -0.0000 0.0000 -6.1088 D Electric field for dipole correction = 0.000000 -0.000000 0.001688 Ry/Bohr/e siesta: 11 -117980.1823 -117980.1780 -117980.2628 0.0009 -4.9345 Dipole moment in unit cell = -0.0000 0.0000 -6.0973 D Electric field for dipole correction = 0.000000 -0.000000 0.001685 Ry/Bohr/e siesta: 12 -117980.1823 -117980.1809 -117980.2657 0.0007 -4.9342 Dipole moment in unit cell = -0.0000 0.0000 -6.0984 D Electric field for dipole correction = 0.000000 -0.000000 0.001686 Ry/Bohr/e siesta: 13 -117980.1824 -117980.1813 -117980.2660 0.0006 -4.9338 Dipole moment in unit cell = -0.0000 0.0000 -6.0941 D Electric field for dipole correction = 0.000000 -0.000000 0.001684 Ry/Bohr/e siesta: 14 -117980.1823 -117980.1818 -117980.2665 0.0003 -4.9339 Dipole moment in unit cell = -0.0000 0.0000 -6.0952 D Electric field for dipole correction = 0.000000 -0.000000 0.001685 Ry/Bohr/e siesta: E_KS(eV) = -117980.1819 siesta: Atomic forces (eV/Ang): 1 -0.030217 0.047625 0.010270 2 -0.003551 0.026642 -0.029436 3 -0.022148 0.043994 -0.062229 4 0.019495 0.176772 -0.157323 5 -0.042441 0.059807 0.017829 6 0.015299 -0.075953 -0.017110 7 -0.054984 0.081461 -0.012160 8 -0.052177 0.010633 -0.003166 9 -0.011761 -0.198315 -0.128587 10 -0.038553 0.183731 0.065296 11 0.037728 -0.003190 0.048854 12 0.155371 0.165181 -0.110316 13 -0.093209 0.084325 0.104067 14 -0.003195 0.010722 0.004875 15 0.128079 -0.021125 0.057873 16 -0.067197 0.001384 -0.108027 17 -0.119161 0.015304 -0.194698 18 -0.037400 -0.146158 0.025499 19 -0.010897 -0.013800 0.010186 20 -0.035604 0.041756 0.011565 21 0.001473 0.127442 0.081875 22 -0.128228 -0.039762 0.325447 23 -0.004079 0.040498 0.099239 24 -0.120879 -0.015179 0.105892 25 -0.022311 0.017182 0.019790 26 0.017289 0.005530 -0.013773 27 -0.063851 0.085028 0.010306 28 -0.001505 -0.117143 -0.085456 29 0.025715 -0.003485 -0.075328 30 -0.039560 -0.085028 -0.021104 31 0.005462 -0.012406 -0.038007 32 -0.042424 -0.019244 -0.012090 33 0.018932 -0.045661 -0.040891 34 0.075632 -0.028207 -0.261940 35 -0.011330 0.005270 -0.055652 36 0.002197 -0.045703 0.019740 37 -0.023023 -0.007097 -0.026469 38 -0.008244 0.007637 -0.046553 39 -0.021616 -0.019959 0.028572 40 0.076313 0.011462 -0.022771 41 0.095112 0.054610 0.078309 42 -0.054846 -0.024823 0.002058 43 -0.022658 0.016270 -0.036820 44 -0.034575 -0.022380 0.029714 45 -0.028105 0.034921 -0.023318 46 0.143448 -0.066928 0.027913 47 0.042718 0.105842 0.015425 48 -0.099909 0.007224 -0.015241 49 0.071669 0.072447 0.730146 50 0.075253 -0.122109 0.661336 51 0.009490 -0.202008 -0.422363 52 0.002280 -0.110362 0.567582 53 -0.076621 0.048962 0.594936 54 -0.065183 -0.096249 0.471895 55 -0.012540 0.013874 0.479828 56 0.020019 -0.078354 0.760689 57 0.044906 0.108024 0.580398 58 -0.170165 0.133678 -0.181279 59 -0.042065 0.087250 0.678206 60 0.162845 0.121975 0.009490 61 -0.042941 0.005961 0.158574 62 -0.080073 -0.072345 -0.029343 63 0.031795 0.055761 0.124216 64 0.051764 -0.026533 -0.019595 65 0.020066 0.047479 0.114280 66 0.035793 0.014470 0.233377 67 0.078567 -0.099019 -0.158516 68 0.021689 0.051781 -0.150920 69 -0.098165 -0.075472 -0.131581 70 -0.060050 0.108122 -0.155202 71 0.025760 -0.073917 0.014939 72 0.042682 0.042313 -0.006790 73 0.009763 0.002553 -0.060814 74 0.010857 0.015602 -0.027323 75 -0.006523 -0.003093 -0.051406 76 -0.003863 0.011113 -0.021277 77 0.000564 -0.004088 -0.040054 78 -0.002026 0.009927 0.031349 79 -0.004505 0.017342 0.001379 80 -0.008719 -0.009972 0.010647 81 0.008498 0.015262 -0.004623 82 0.014431 -0.014935 0.003956 83 -0.000771 0.013411 -0.006718 84 -0.004060 -0.013008 0.008179 85 -0.006124 0.032430 0.100012 86 -0.015291 0.045887 0.072997 87 0.002744 0.037602 0.108326 88 0.011935 0.043382 0.082996 89 0.001305 0.031225 0.114901 90 0.000338 0.037551 0.096694 91 -0.000201 -0.036984 -0.107756 92 -0.002195 -0.012481 -0.108046 93 -0.004573 -0.024313 -0.098418 94 -0.001319 -0.010142 -0.096610 95 0.003905 -0.026043 -0.104400 96 0.003001 -0.005002 -0.099902 97 -0.001267 0.023245 0.152654 98 -0.002155 0.019438 0.161263 99 0.001618 0.024086 0.152708 100 0.003581 0.019847 0.160163 101 0.000115 0.022093 0.150067 102 0.000227 0.020309 0.156211 103 0.003539 -0.015242 0.013491 104 0.003015 -0.020480 0.012825 105 -0.002736 -0.015088 0.011839 106 -0.001929 -0.019970 0.010923 107 -0.000352 -0.011895 0.018033 108 0.000138 -0.018382 0.015417 109 0.001130 -0.170206 -0.167227 110 0.002430 -0.170676 -0.170838 111 -0.000097 -0.169385 -0.168258 112 -0.000484 -0.168859 -0.173603 113 -0.002153 -0.168749 -0.167922 114 -0.002923 -0.170731 -0.170609 115 -0.002335 0.067444 -0.202814 116 -0.002165 0.072491 -0.203333 117 -0.000381 0.067592 -0.200580 118 -0.000647 0.069719 -0.203237 119 0.002402 0.065008 -0.203623 120 0.000940 0.072259 -0.203337 121 -0.000545 0.067433 -0.342556 122 -0.000830 0.066377 -0.339060 123 0.000435 0.068351 -0.337012 124 0.000888 0.067276 -0.335829 125 -0.000004 0.067237 -0.349933 126 0.000254 0.064775 -0.350094 127 -0.000061 -0.029976 -0.205264 128 -0.000141 -0.030601 -0.207538 129 0.000064 -0.030830 -0.210205 130 0.000091 -0.031055 -0.209761 131 -0.000000 -0.028705 -0.196923 132 -0.000028 -0.028930 -0.195970 133 0.044221 -0.086723 -0.105400 ---------------------------------------- Tot -0.391574 0.124156 -0.274810 ---------------------------------------- Max 0.760689 Res 0.131779 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.325447 constrained Stress-tensor-Voigt (kbar): -17.58 -16.69 -7.21 -0.01 -0.34 0.27 (Free)E + p*V (eV/cell) -117934.5138 Target enthalpy (eV/cell) -117980.2666 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 6.766 1.849 -0.029 1.638 1.917 1.663 -0.077 -0.145 -0.078 0.006 0.006 0.004 0.006 0.006 2 6.746 1.848 -0.027 1.639 1.897 1.650 -0.077 -0.137 -0.075 0.006 0.006 0.004 0.006 0.007 3 6.740 1.849 -0.027 1.654 1.904 1.621 -0.073 -0.138 -0.077 0.006 0.006 0.003 0.006 0.007 4 6.735 1.826 -0.024 1.764 1.670 1.738 -0.091 -0.078 -0.099 0.007 0.005 0.003 0.007 0.006 5 6.731 1.850 -0.026 1.640 1.898 1.625 -0.076 -0.136 -0.074 0.007 0.006 0.004 0.006 0.006 6 6.757 1.855 -0.031 1.624 1.910 1.662 -0.076 -0.140 -0.075 0.006 0.006 0.004 0.006 0.006 7 6.767 1.846 -0.028 1.639 1.922 1.660 -0.076 -0.146 -0.078 0.006 0.006 0.004 0.006 0.006 8 6.746 1.846 -0.027 1.643 1.903 1.642 -0.079 -0.137 -0.074 0.006 0.006 0.003 0.006 0.006 9 6.734 1.824 -0.023 1.729 1.676 1.769 -0.103 -0.079 -0.086 0.004 0.007 0.003 0.004 0.008 10 6.774 1.853 -0.032 1.677 1.913 1.632 -0.082 -0.145 -0.074 0.006 0.006 0.004 0.006 0.006 11 6.742 1.847 -0.027 1.652 1.904 1.627 -0.074 -0.137 -0.078 0.006 0.006 0.003 0.005 0.007 12 6.731 1.808 -0.014 1.739 1.687 1.736 -0.081 -0.079 -0.091 0.007 0.004 0.002 0.006 0.005 25 6.794 1.860 -0.041 1.749 1.754 1.743 -0.100 -0.107 -0.097 0.006 0.007 0.005 0.008 0.006 26 6.792 1.860 -0.040 1.745 1.755 1.743 -0.099 -0.107 -0.098 0.006 0.007 0.005 0.008 0.006 27 6.787 1.861 -0.040 1.762 1.735 1.738 -0.103 -0.104 -0.095 0.006 0.007 0.006 0.007 0.006 28 6.786 1.861 -0.040 1.749 1.733 1.752 -0.098 -0.103 -0.100 0.006 0.007 0.006 0.008 0.006 29 6.783 1.861 -0.039 1.760 1.731 1.736 -0.101 -0.103 -0.094 0.006 0.007 0.006 0.007 0.006 30 6.787 1.860 -0.040 1.749 1.734 1.751 -0.097 -0.103 -0.100 0.006 0.007 0.006 0.008 0.006 31 6.798 1.860 -0.041 1.753 1.754 1.746 -0.100 -0.108 -0.099 0.006 0.008 0.005 0.007 0.006 32 6.780 1.861 -0.039 1.743 1.735 1.746 -0.098 -0.103 -0.096 0.006 0.007 0.006 0.007 0.006 33 6.789 1.860 -0.040 1.747 1.752 1.740 -0.097 -0.107 -0.098 0.006 0.007 0.005 0.007 0.006 34 6.815 1.884 -0.055 1.797 1.670 1.786 -0.115 -0.079 -0.112 0.007 0.009 0.007 0.009 0.007 35 6.805 1.861 -0.043 1.752 1.760 1.751 -0.101 -0.109 -0.100 0.007 0.008 0.005 0.008 0.007 36 6.782 1.861 -0.039 1.748 1.733 1.746 -0.098 -0.102 -0.099 0.006 0.007 0.006 0.007 0.006 49 6.809 1.855 -0.040 1.758 1.751 1.759 -0.101 -0.104 -0.102 0.007 0.007 0.006 0.007 0.006 50 6.808 1.855 -0.040 1.762 1.751 1.755 -0.102 -0.105 -0.101 0.007 0.007 0.006 0.007 0.006 51 6.835 1.857 -0.045 1.780 1.757 1.770 -0.109 -0.103 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.814 1.855 -0.041 1.767 1.748 1.760 -0.104 -0.104 -0.102 0.007 0.008 0.006 0.007 0.006 53 6.813 1.855 -0.041 1.762 1.750 1.762 -0.102 -0.104 -0.103 0.007 0.007 0.006 0.008 0.006 54 6.815 1.855 -0.041 1.767 1.750 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 1.759 1.757 1.759 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.809 1.856 -0.041 1.758 1.754 1.758 -0.101 -0.107 -0.101 0.007 0.007 0.006 0.007 0.007 57 6.811 1.856 -0.041 1.758 1.754 1.761 -0.101 -0.107 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.832 1.857 -0.045 1.770 1.760 1.775 -0.107 -0.106 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.809 1.856 -0.041 1.756 1.755 1.758 -0.101 -0.108 -0.101 0.007 0.007 0.006 0.008 0.007 60 6.829 1.856 -0.044 1.767 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 1.765 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 0.006 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 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 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 1.854 -0.043 1.772 1.763 1.768 -0.108 -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 1.767 -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 1.767 -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 1.748 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 1.767 -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 1.748 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 1.736 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 1.736 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 11.147 0.335 0.239 1.961 1.976 1.964 1.976 1.953 0.010 0.008 0.010 0.008 0.010 0.230 0.234 0.232 14 11.141 0.326 0.247 1.961 1.974 1.963 1.974 1.948 0.010 0.009 0.011 0.009 0.010 0.228 0.238 0.234 15 11.171 0.371 0.223 1.964 1.976 1.970 1.982 1.963 0.009 0.008 0.009 0.006 0.008 0.237 0.233 0.211 16 11.164 0.361 0.230 1.960 1.981 1.969 1.975 1.967 0.008 0.006 0.009 0.008 0.009 0.209 0.233 0.239 17 11.161 0.369 0.223 1.964 1.976 1.968 1.981 1.962 0.009 0.008 0.009 0.006 0.009 0.231 0.231 0.213 18 11.156 0.350 0.230 1.958 1.979 1.969 1.974 1.968 0.008 0.007 0.009 0.008 0.009 0.213 0.236 0.236 19 11.134 0.326 0.245 1.951 1.974 1.963 1.973 1.956 0.011 0.009 0.011 0.009 0.011 0.231 0.234 0.229 20 11.171 0.370 0.222 1.970 1.978 1.972 1.978 1.960 0.008 0.007 0.009 0.007 0.009 0.226 0.235 0.219 21 11.143 0.334 0.241 1.943 1.974 1.965 1.977 1.967 0.010 0.009 0.011 0.008 0.011 0.233 0.236 0.226 22 11.189 0.349 0.323 1.982 1.976 1.940 1.973 1.983 0.005 0.010 0.007 0.009 0.005 0.218 0.204 0.205 23 11.137 0.323 0.247 1.952 1.974 1.963 1.972 1.958 0.011 0.009 0.011 0.009 0.011 0.232 0.235 0.231 24 11.180 0.373 0.223 1.971 1.979 1.972 1.978 1.962 0.008 0.007 0.009 0.006 0.008 0.230 0.235 0.218 37 11.212 0.412 0.198 1.975 1.980 1.974 1.979 1.974 0.006 0.005 0.008 0.006 0.006 0.229 0.225 0.235 38 11.197 0.386 0.211 1.975 1.979 1.974 1.979 1.973 0.006 0.005 0.008 0.005 0.006 0.234 0.224 0.230 39 11.179 0.308 0.265 1.978 1.977 1.970 1.977 1.974 0.005 0.004 0.007 0.006 0.006 0.224 0.239 0.240 40 11.202 0.393 0.208 1.975 1.978 1.973 1.978 1.975 0.006 0.006 0.008 0.006 0.006 0.236 0.226 0.229 41 11.204 0.399 0.204 1.976 1.979 1.974 1.978 1.974 0.006 0.005 0.008 0.006 0.006 0.230 0.225 0.235 42 11.191 0.376 0.216 1.975 1.978 1.973 1.978 1.974 0.006 0.006 0.008 0.006 0.006 0.235 0.225 0.230 43 11.183 0.372 0.216 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.230 0.222 0.232 44 11.214 0.404 0.203 1.977 1.979 1.975 1.978 1.973 0.006 0.006 0.008 0.006 0.006 0.233 0.226 0.236 45 11.203 0.394 0.207 1.973 1.979 1.974 1.978 1.976 0.006 0.005 0.008 0.006 0.006 0.231 0.223 0.236 46 11.182 0.339 0.241 1.975 1.978 1.972 1.978 1.976 0.006 0.006 0.007 0.005 0.005 0.233 0.232 0.229 47 11.197 0.387 0.210 1.973 1.979 1.974 1.978 1.977 0.006 0.006 0.008 0.006 0.006 0.229 0.224 0.235 48 11.184 0.308 0.266 1.976 1.977 1.971 1.978 1.977 0.005 0.005 0.006 0.005 0.005 0.235 0.241 0.230 61 11.168 0.330 0.237 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 11.176 0.330 0.239 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.233 0.232 0.232 63 11.168 0.330 0.237 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 64 11.174 0.329 0.239 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.232 0.233 65 11.170 0.332 0.236 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 11.141 0.307 0.247 1.976 1.979 1.975 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.228 0.218 0.230 67 11.179 0.343 0.232 1.976 1.980 1.974 1.979 1.976 0.006 0.005 0.006 0.005 0.006 0.233 0.231 0.230 68 11.178 0.344 0.231 1.976 1.980 1.973 1.979 1.976 0.006 0.005 0.006 0.005 0.006 0.231 0.231 0.231 69 11.179 0.344 0.231 1.976 1.980 1.974 1.979 1.976 0.006 0.005 0.006 0.005 0.006 0.232 0.231 0.230 70 11.180 0.345 0.231 1.975 1.980 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.232 71 11.172 0.345 0.228 1.976 1.980 1.973 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.228 0.229 72 11.175 0.347 0.227 1.976 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.230 0.229 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 0.245 1.975 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 0.233 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 0.227 0.228 0.228 92 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 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 0.372 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 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 0.201 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 2.000 0.578 0.032 0.222 0.203 0.223 0.095 0.089 0.099 0.105 0.076 0.078 0.089 0.111 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 12. Mean atomic displacement = 0.0224 * Maximum dynamic memory allocated = 1349 MB siesta: ============================== Begin CG move = 37 ============================== outcoor: Atomic coordinates (fractional): 0.48583601 0.42201986 0.37904022 1 1 O 0.48498563 0.91917055 0.37659678 1 2 O 0.98909887 0.16935196 0.37662424 1 3 O 1.01251511 0.65658187 0.38228743 1 4 O 0.65155923 0.16935932 0.37583330 1 5 O 0.65501981 0.67346110 0.38022199 1 6 O 0.81921251 0.42229493 0.37879357 1 7 O 0.82141630 0.91833301 0.37623223 1 8 O 0.15291397 0.44404218 0.38158672 1 9 O 0.15600672 0.91568444 0.38055243 1 10 O 0.31443687 0.17023448 0.37637484 1 11 O 0.30808293 0.65974058 0.38440177 1 12 O 0.65160308 0.33854525 0.36774200 2 13 Zn 0.65218054 0.83774483 0.36755080 2 14 Zn 0.98484704 0.33655223 0.36947327 2 15 Zn 0.99068458 0.83781128 0.36951429 2 16 Zn 0.32088448 0.33809782 0.36935979 2 17 Zn 0.31882192 0.83079428 0.36933896 2 18 Zn 0.48287264 0.08671880 0.36660154 2 19 Zn 0.49245195 0.58777370 0.36957928 2 20 Zn 0.15193399 0.07937162 0.36769623 2 21 Zn 0.12340469 0.57762504 0.35061147 2 22 Zn 0.81988862 0.08714970 0.36593666 2 23 Zn 0.81614265 0.58747818 0.36968068 2 24 Zn 0.65148327 0.33153574 0.32348710 1 25 O 0.65105045 0.82870178 0.32369053 1 26 O 0.98752174 0.33603037 0.32536946 1 27 O 0.98720928 0.82782897 0.32579967 1 28 O 0.31608865 0.33336148 0.32543810 1 29 O 0.31711442 0.82810072 0.32544630 1 30 O 0.48414297 0.08128126 0.32276644 1 31 O 0.48367069 0.58321130 0.32514723 1 32 O 0.15061985 0.08050929 0.32327798 1 33 O 0.15247107 0.58314435 0.31245720 1 34 O 0.81861369 0.08217905 0.32237831 1 35 O 0.82310403 0.58402921 0.32543451 1 36 O 0.81860415 0.41482562 0.31073399 2 37 Zn 0.81859921 0.91265675 0.31102708 2 38 Zn 0.15268832 0.40260007 0.30764926 2 39 Zn 0.15178914 0.91291367 0.30998920 2 40 Zn 0.48374759 0.41386899 0.31048818 2 41 Zn 0.48398633 0.91282331 0.30999478 2 42 Zn 0.65070220 0.16425869 0.30897329 2 43 Zn 0.65156014 0.66198597 0.30948050 2 44 Zn 0.31721482 0.16547450 0.30959784 2 45 Zn 0.33088584 0.67080603 0.30737425 2 46 Zn 0.98526458 0.16798378 0.30942544 2 47 Zn 0.97217477 0.67269716 0.30692799 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 0.16135545 0.58899319 0.39744351 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) Density Matrix sparsity pattern changed. Dipole moment in unit cell = -0.0000 0.0000 -6.0165 D Electric field for dipole correction = 0.000000 -0.000000 0.001663 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117980.2290 -117980.2509 -117980.3356 0.0549 -4.9527 Dipole moment in unit cell = -0.0000 0.0000 -16.9108 D Electric field for dipole correction = 0.000000 -0.000000 0.004674 Ry/Bohr/e siesta: 2 -117991.0572 -117979.3644 -117979.4514 1.7809 -2.9484 Dipole moment in unit cell = -0.0000 0.0000 -6.2777 D Electric field for dipole correction = 0.000000 -0.000000 0.001735 Ry/Bohr/e siesta: 3 -117980.2140 -117980.2429 -117980.2867 0.0640 -4.9312 Dipole moment in unit cell = -0.0000 0.0000 -6.3222 D Electric field for dipole correction = 0.000000 -0.000000 0.001747 Ry/Bohr/e siesta: 4 -117980.2131 -117980.2402 -117980.3220 0.0641 -4.9263 Dipole moment in unit cell = -0.0000 0.0000 -6.3115 D Electric field for dipole correction = 0.000000 -0.000000 0.001744 Ry/Bohr/e siesta: 5 -117980.2087 -117980.2336 -117980.3145 0.0620 -4.9250 Dipole moment in unit cell = -0.0000 0.0000 -6.1277 D Electric field for dipole correction = 0.000000 -0.000000 0.001694 Ry/Bohr/e siesta: 6 -117980.2029 -117980.2318 -117980.3133 0.0559 -4.9417 Dipole moment in unit cell = -0.0000 0.0000 -6.0093 D Electric field for dipole correction = 0.000000 -0.000000 0.001661 Ry/Bohr/e siesta: 7 -117980.1996 -117980.2130 -117980.2981 0.0464 -4.9462 Dipole moment in unit cell = -0.0000 0.0000 -5.9785 D Electric field for dipole correction = 0.000000 -0.000000 0.001652 Ry/Bohr/e siesta: 8 -117980.2009 -117980.1954 -117980.2832 0.0290 -4.9461 Dipole moment in unit cell = -0.0000 0.0000 -5.9418 D Electric field for dipole correction = 0.000000 -0.000000 0.001642 Ry/Bohr/e siesta: 9 -117980.2022 -117980.1895 -117980.2759 0.0290 -4.9482 Dipole moment in unit cell = -0.0000 0.0000 -5.9775 D Electric field for dipole correction = 0.000000 -0.000000 0.001652 Ry/Bohr/e siesta: 10 -117980.2026 -117980.1796 -117980.2664 0.0138 -4.9434 Dipole moment in unit cell = -0.0000 0.0000 -6.0035 D Electric field for dipole correction = 0.000000 -0.000000 0.001659 Ry/Bohr/e siesta: 11 -117980.2020 -117980.1786 -117980.2644 0.0119 -4.9408 Dipole moment in unit cell = -0.0000 0.0000 -6.1255 D Electric field for dipole correction = 0.000000 -0.000000 0.001693 Ry/Bohr/e siesta: 12 -117980.2007 -117980.1749 -117980.2601 0.0060 -4.9283 Dipole moment in unit cell = -0.0000 0.0000 -6.1299 D Electric field for dipole correction = 0.000000 -0.000000 0.001694 Ry/Bohr/e siesta: 13 -117980.1992 -117980.1762 -117980.2592 0.0050 -4.9286 Dipole moment in unit cell = -0.0000 0.0000 -6.1299 D Electric field for dipole correction = 0.000000 -0.000000 0.001694 Ry/Bohr/e siesta: 14 -117980.1982 -117980.1772 -117980.2606 0.0051 -4.9294 Dipole moment in unit cell = -0.0000 0.0000 -6.1344 D Electric field for dipole correction = 0.000000 -0.000000 0.001696 Ry/Bohr/e siesta: 15 -117980.1975 -117980.1806 -117980.2645 0.0027 -4.9325 Dipole moment in unit cell = -0.0000 0.0000 -6.1288 D Electric field for dipole correction = 0.000000 -0.000000 0.001694 Ry/Bohr/e siesta: 16 -117980.1972 -117980.1814 -117980.2655 0.0026 -4.9337 Dipole moment in unit cell = -0.0000 0.0000 -6.1186 D Electric field for dipole correction = 0.000000 -0.000000 0.001691 Ry/Bohr/e siesta: 17 -117980.1969 -117980.1839 -117980.2682 0.0032 -4.9355 Dipole moment in unit cell = -0.0000 0.0000 -6.1168 D Electric field for dipole correction = 0.000000 -0.000000 0.001691 Ry/Bohr/e siesta: 18 -117980.1968 -117980.1852 -117980.2697 0.0032 -4.9360 Dipole moment in unit cell = -0.0000 0.0000 -6.1123 D Electric field for dipole correction = 0.000000 -0.000000 0.001689 Ry/Bohr/e siesta: 19 -117980.1968 -117980.1855 -117980.2701 0.0022 -4.9363 Dipole moment in unit cell = -0.0000 0.0000 -6.1161 D Electric field for dipole correction = 0.000000 -0.000000 0.001690 Ry/Bohr/e siesta: 20 -117980.1969 -117980.1883 -117980.2730 0.0008 -4.9363 Dipole moment in unit cell = -0.0000 0.0000 -6.1140 D Electric field for dipole correction = 0.000000 -0.000000 0.001690 Ry/Bohr/e siesta: 21 -117980.1969 -117980.1887 -117980.2733 0.0006 -4.9365 Dipole moment in unit cell = -0.0000 0.0000 -6.1153 D Electric field for dipole correction = 0.000000 -0.000000 0.001690 Ry/Bohr/e siesta: 22 -117980.1969 -117980.1894 -117980.2740 0.0007 -4.9363 Dipole moment in unit cell = -0.0000 0.0000 -6.1149 D Electric field for dipole correction = 0.000000 -0.000000 0.001690 Ry/Bohr/e siesta: 23 -117980.1969 -117980.1897 -117980.2742 0.0008 -4.9363 Dipole moment in unit cell = -0.0000 0.0000 -6.1172 D Electric field for dipole correction = 0.000000 -0.000000 0.001691 Ry/Bohr/e siesta: 24 -117980.1970 -117980.1934 -117980.2779 0.0003 -4.9359 Dipole moment in unit cell = -0.0000 0.0000 -6.1172 D Electric field for dipole correction = 0.000000 -0.000000 0.001691 Ry/Bohr/e siesta: E_KS(eV) = -117980.1937 siesta: Atomic forces (eV/Ang): 1 -0.084762 -0.114684 0.006533 2 -0.151414 -0.001546 -0.042857 3 -0.172214 0.033186 -0.028335 4 0.070419 0.064043 0.005316 5 0.037012 0.019532 -0.043063 6 -0.031293 0.117307 0.027346 7 0.150178 -0.276781 -0.046306 8 -0.037073 0.159103 -0.041303 9 -0.036577 0.238966 0.106691 10 0.027529 -0.000591 -0.067095 11 0.146937 0.110257 0.034784 12 -0.290180 -0.105629 0.057170 13 0.050763 -0.111948 0.016187 14 -0.030837 -0.024057 -0.059625 15 -0.309426 0.092599 0.004532 16 0.039171 -0.028418 -0.086241 17 -0.014488 -0.094580 -0.096607 18 -0.057926 0.029622 -0.007163 19 0.093637 0.057301 -0.002125 20 0.002536 -0.045384 -0.075587 21 -0.039969 -0.234538 -0.095885 22 -0.362306 -0.058909 -0.887547 23 -0.089239 -0.002363 0.038262 24 0.018016 0.068676 -0.097048 25 -0.003370 -0.004256 0.102627 26 -0.025397 -0.016826 0.006500 27 0.003233 0.013896 0.074975 28 0.033294 0.067813 0.000891 29 0.047652 -0.009873 -0.032729 30 -0.016576 0.039400 0.040117 31 -0.037988 -0.018367 -0.009860 32 0.072032 -0.052574 0.050439 33 -0.021691 0.013842 0.017223 34 -0.126168 -0.027745 0.552157 35 0.055379 0.039773 0.031944 36 -0.047063 -0.013232 0.073751 37 -0.052140 -0.018053 -0.015894 38 0.024124 0.025824 -0.105338 39 -0.032856 0.008237 -0.035854 40 -0.042197 -0.054706 -0.014742 41 0.006796 0.008889 0.044996 42 -0.007077 -0.012246 0.035975 43 0.027006 -0.010710 0.023226 44 0.032569 0.035958 0.027788 45 0.030864 -0.014448 -0.042356 46 -0.053739 0.070858 -0.008914 47 -0.027263 0.158997 0.052230 48 0.079498 -0.085990 -0.051729 49 0.063256 0.073706 0.687130 50 0.071727 -0.124804 0.653758 51 0.004638 -0.250439 -0.471718 52 0.008921 -0.106844 0.540156 53 -0.066815 0.051248 0.635986 54 -0.067180 -0.097053 0.472662 55 -0.014960 0.019281 0.438454 56 0.019782 -0.082466 0.768676 57 0.046114 0.119992 0.565616 58 -0.208222 0.146248 -0.259504 59 -0.039894 0.085421 0.661541 60 0.203350 0.142325 -0.057391 61 -0.035224 -0.004086 0.175612 62 -0.070690 -0.064099 -0.033556 63 0.025327 0.055102 0.130235 64 0.038838 -0.037368 -0.020622 65 0.018600 0.047229 0.123977 66 0.039876 0.012173 0.283133 67 0.077191 -0.082243 -0.140903 68 0.018147 0.034391 -0.144523 69 -0.077897 -0.069028 -0.127672 70 -0.063326 0.102671 -0.141535 71 0.008169 -0.063442 0.018819 72 0.050175 0.046921 0.003185 73 0.008763 0.003958 -0.063296 74 0.008692 0.014556 -0.031853 75 -0.005159 -0.003276 -0.052416 76 -0.000481 0.012116 -0.031503 77 0.000289 -0.004269 -0.043594 78 -0.003237 0.011613 0.021717 79 -0.002881 0.014794 -0.009105 80 -0.008274 -0.007016 0.004289 81 0.004601 0.014275 -0.011657 82 0.014865 -0.012942 -0.002744 83 0.001517 0.011025 -0.010599 84 -0.004853 -0.012783 0.005008 85 -0.005222 0.034374 0.102279 86 -0.013288 0.044799 0.077635 87 0.001658 0.040711 0.110587 88 0.011500 0.041318 0.088926 89 0.001457 0.032616 0.115083 90 -0.001247 0.035401 0.098845 91 0.000850 -0.035924 -0.102210 92 -0.002125 -0.013555 -0.105962 93 -0.003594 -0.024349 -0.096717 94 -0.000160 -0.011296 -0.094186 95 0.001837 -0.024975 -0.099799 96 0.001769 -0.006577 -0.098628 97 -0.001076 0.022584 0.151843 98 -0.002056 0.019802 0.159435 99 0.001425 0.023703 0.152179 100 0.003097 0.020075 0.158759 101 0.000115 0.021765 0.149918 102 0.000588 0.020795 0.155080 103 0.003369 -0.015145 0.012419 104 0.002761 -0.020022 0.012515 105 -0.002352 -0.015171 0.010327 106 -0.001631 -0.019502 0.010545 107 -0.000588 -0.011940 0.016321 108 0.000081 -0.017950 0.014463 109 0.000862 -0.170373 -0.167408 110 0.002145 -0.170971 -0.170099 111 0.000025 -0.169739 -0.168228 112 -0.000299 -0.169193 -0.172825 113 -0.001997 -0.168937 -0.168024 114 -0.002815 -0.170901 -0.170215 115 -0.002077 0.067954 -0.202561 116 -0.001906 0.072253 -0.203222 117 -0.000557 0.068171 -0.200569 118 -0.000720 0.069467 -0.203356 119 0.002320 0.065545 -0.203190 120 0.000749 0.071926 -0.203134 121 -0.000478 0.067336 -0.342337 122 -0.000739 0.066617 -0.338955 123 0.000374 0.068282 -0.336712 124 0.000837 0.067479 -0.335700 125 -0.000023 0.067186 -0.349730 126 0.000188 0.064944 -0.350023 127 -0.000051 -0.030047 -0.205463 128 -0.000130 -0.030624 -0.207744 129 0.000058 -0.030896 -0.210395 130 0.000094 -0.031075 -0.209974 131 -0.000001 -0.028786 -0.197121 132 -0.000041 -0.028972 -0.196179 133 0.446223 -0.044021 0.230782 ---------------------------------------- Tot -0.649631 -0.253326 -0.309507 ---------------------------------------- Max 0.887547 Res 0.145817 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.887547 constrained Stress-tensor-Voigt (kbar): -17.47 -16.88 -7.19 0.07 -0.39 0.07 (Free)E + p*V (eV/cell) -117934.4628 Target enthalpy (eV/cell) -117980.2782 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 6.768 1.849 -0.029 1.637 1.919 1.665 -0.076 -0.145 -0.079 0.006 0.006 0.004 0.006 0.006 2 6.745 1.848 -0.027 1.640 1.896 1.650 -0.077 -0.137 -0.076 0.006 0.006 0.003 0.006 0.007 3 6.745 1.848 -0.027 1.655 1.910 1.622 -0.073 -0.139 -0.078 0.006 0.006 0.003 0.006 0.007 4 6.741 1.831 -0.026 1.765 1.672 1.739 -0.093 -0.076 -0.099 0.008 0.005 0.003 0.007 0.006 5 6.726 1.851 -0.026 1.640 1.893 1.625 -0.076 -0.135 -0.074 0.007 0.006 0.003 0.006 0.006 6 6.761 1.854 -0.031 1.627 1.913 1.661 -0.077 -0.140 -0.074 0.007 0.006 0.004 0.006 0.006 7 6.766 1.846 -0.028 1.636 1.923 1.661 -0.074 -0.146 -0.080 0.006 0.006 0.004 0.006 0.006 8 6.748 1.847 -0.027 1.646 1.905 1.640 -0.079 -0.138 -0.073 0.006 0.006 0.004 0.006 0.006 9 6.737 1.824 -0.023 1.719 1.685 1.771 -0.100 -0.080 -0.088 0.004 0.007 0.003 0.004 0.009 10 6.769 1.854 -0.031 1.674 1.911 1.630 -0.081 -0.144 -0.074 0.006 0.006 0.004 0.006 0.006 11 6.745 1.848 -0.027 1.653 1.907 1.626 -0.074 -0.138 -0.078 0.006 0.006 0.003 0.006 0.007 12 6.726 1.805 -0.012 1.734 1.695 1.725 -0.079 -0.079 -0.088 0.007 0.004 0.003 0.006 0.005 25 6.794 1.860 -0.041 1.747 1.755 1.742 -0.099 -0.107 -0.096 0.006 0.007 0.005 0.007 0.006 26 6.791 1.860 -0.040 1.744 1.755 1.742 -0.099 -0.107 -0.097 0.006 0.007 0.005 0.008 0.006 27 6.788 1.861 -0.040 1.760 1.739 1.737 -0.103 -0.104 -0.095 0.007 0.007 0.006 0.007 0.006 28 6.787 1.861 -0.040 1.746 1.735 1.753 -0.097 -0.104 -0.101 0.006 0.007 0.006 0.008 0.006 29 6.788 1.860 -0.040 1.761 1.736 1.737 -0.101 -0.104 -0.094 0.006 0.007 0.006 0.007 0.006 30 6.786 1.860 -0.040 1.748 1.734 1.751 -0.097 -0.103 -0.100 0.006 0.007 0.006 0.007 0.006 31 6.796 1.861 -0.041 1.751 1.752 1.746 -0.099 -0.108 -0.098 0.006 0.008 0.005 0.007 0.006 32 6.783 1.861 -0.040 1.743 1.738 1.747 -0.098 -0.103 -0.096 0.006 0.007 0.006 0.007 0.006 33 6.786 1.860 -0.039 1.741 1.754 1.738 -0.096 -0.107 -0.097 0.006 0.007 0.005 0.007 0.006 34 6.803 1.886 -0.054 1.792 1.664 1.780 -0.112 -0.081 -0.110 0.007 0.009 0.007 0.009 0.007 35 6.802 1.860 -0.042 1.749 1.760 1.749 -0.100 -0.109 -0.100 0.006 0.008 0.005 0.007 0.006 36 6.781 1.861 -0.039 1.747 1.735 1.743 -0.098 -0.103 -0.099 0.006 0.007 0.006 0.007 0.006 49 6.810 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 6.808 1.855 -0.040 1.761 1.751 1.754 -0.102 -0.105 -0.101 0.007 0.007 0.006 0.007 0.006 51 6.834 1.857 -0.045 1.779 1.758 1.769 -0.109 -0.103 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.814 1.855 -0.041 1.767 1.749 1.760 -0.104 -0.104 -0.102 0.007 0.008 0.006 0.007 0.006 53 6.811 1.855 -0.041 1.760 1.751 1.761 -0.102 -0.104 -0.102 0.007 0.007 0.006 0.007 0.006 54 6.815 1.855 -0.041 1.767 1.749 1.761 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.814 1.856 -0.041 1.759 1.758 1.760 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.809 1.856 -0.041 1.758 1.754 1.758 -0.101 -0.107 -0.101 0.007 0.007 0.006 0.007 0.007 57 6.811 1.856 -0.041 1.758 1.754 1.760 -0.101 -0.107 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.833 1.857 -0.045 1.769 1.761 1.775 -0.107 -0.106 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.809 1.856 -0.041 1.756 1.755 1.758 -0.101 -0.108 -0.101 0.007 0.007 0.006 0.008 0.007 60 6.829 1.857 -0.044 1.766 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 1.765 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.770 1.765 1.766 -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 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.830 1.855 -0.043 1.770 1.766 1.766 -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 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.830 1.854 -0.043 1.772 1.763 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 1.765 1.749 1.767 -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 1.749 1.767 -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 1.749 1.767 -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 1.749 1.767 -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 6.816 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 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 1.772 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 1.736 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 11.151 0.341 0.236 1.961 1.976 1.965 1.977 1.953 0.010 0.008 0.010 0.008 0.010 0.230 0.234 0.232 14 11.141 0.326 0.247 1.960 1.974 1.963 1.974 1.948 0.010 0.008 0.011 0.009 0.011 0.227 0.238 0.234 15 11.171 0.371 0.223 1.965 1.976 1.970 1.982 1.963 0.009 0.008 0.009 0.006 0.008 0.237 0.232 0.211 16 11.164 0.360 0.231 1.960 1.981 1.969 1.974 1.967 0.008 0.006 0.009 0.008 0.009 0.207 0.234 0.240 17 11.158 0.363 0.225 1.965 1.976 1.969 1.981 1.962 0.009 0.008 0.009 0.006 0.009 0.231 0.231 0.213 18 11.159 0.354 0.228 1.959 1.978 1.970 1.975 1.969 0.008 0.007 0.009 0.008 0.009 0.214 0.235 0.235 19 11.135 0.329 0.243 1.951 1.974 1.962 1.974 1.956 0.011 0.009 0.011 0.009 0.011 0.231 0.234 0.229 20 11.165 0.360 0.227 1.970 1.978 1.972 1.977 1.959 0.008 0.007 0.009 0.007 0.008 0.226 0.236 0.220 21 11.142 0.331 0.243 1.941 1.974 1.965 1.977 1.966 0.010 0.009 0.011 0.008 0.011 0.233 0.237 0.226 22 11.202 0.345 0.331 1.982 1.977 1.943 1.971 1.983 0.005 0.010 0.007 0.009 0.005 0.218 0.212 0.204 23 11.143 0.333 0.241 1.953 1.974 1.964 1.973 1.959 0.010 0.009 0.011 0.009 0.011 0.231 0.234 0.230 24 11.177 0.367 0.228 1.970 1.979 1.972 1.978 1.961 0.008 0.007 0.009 0.006 0.008 0.231 0.236 0.217 37 11.207 0.404 0.202 1.975 1.979 1.974 1.978 1.974 0.006 0.005 0.008 0.006 0.006 0.229 0.225 0.235 38 11.197 0.387 0.211 1.974 1.979 1.974 1.979 1.973 0.006 0.005 0.008 0.005 0.006 0.235 0.224 0.229 39 11.178 0.302 0.269 1.978 1.977 1.970 1.977 1.973 0.005 0.004 0.006 0.006 0.006 0.226 0.240 0.239 40 11.201 0.394 0.207 1.974 1.978 1.973 1.978 1.975 0.006 0.006 0.008 0.006 0.006 0.236 0.226 0.228 41 11.202 0.396 0.206 1.975 1.979 1.974 1.978 1.974 0.006 0.005 0.008 0.006 0.006 0.230 0.225 0.235 42 11.193 0.379 0.214 1.975 1.979 1.973 1.978 1.974 0.006 0.006 0.008 0.006 0.006 0.235 0.225 0.230 43 11.181 0.370 0.217 1.974 1.978 1.973 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.230 0.222 0.232 44 11.216 0.404 0.203 1.977 1.979 1.975 1.978 1.973 0.006 0.006 0.008 0.006 0.006 0.233 0.226 0.236 45 11.202 0.393 0.208 1.973 1.979 1.974 1.978 1.976 0.006 0.006 0.008 0.006 0.006 0.231 0.223 0.236 46 11.177 0.332 0.245 1.975 1.977 1.972 1.978 1.976 0.006 0.006 0.007 0.005 0.005 0.233 0.232 0.230 47 11.199 0.391 0.208 1.973 1.979 1.974 1.979 1.977 0.006 0.006 0.008 0.006 0.006 0.229 0.224 0.235 48 11.183 0.299 0.273 1.976 1.977 1.970 1.977 1.976 0.005 0.005 0.006 0.005 0.005 0.235 0.243 0.231 61 11.168 0.330 0.237 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.227 0.233 62 11.176 0.329 0.239 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.233 0.232 0.233 63 11.168 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 0.228 0.233 64 11.175 0.329 0.239 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.232 0.233 65 11.170 0.332 0.236 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 11.139 0.306 0.246 1.976 1.979 1.975 1.980 1.975 0.005 0.005 0.007 0.005 0.005 0.228 0.217 0.230 67 11.179 0.343 0.232 1.976 1.980 1.973 1.979 1.975 0.006 0.005 0.006 0.005 0.006 0.233 0.231 0.230 68 11.178 0.344 0.231 1.976 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.231 0.231 69 11.179 0.344 0.231 1.975 1.980 1.974 1.979 1.976 0.006 0.005 0.006 0.005 0.006 0.232 0.231 0.230 70 11.180 0.345 0.231 1.975 1.980 1.973 1.979 1.976 0.006 0.005 0.006 0.005 0.006 0.231 0.231 0.232 71 11.172 0.345 0.228 1.976 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.232 0.228 0.229 72 11.175 0.347 0.227 1.976 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.230 0.228 0.231 85 11.170 0.321 0.244 1.974 1.981 1.973 1.981 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.169 0.320 0.245 1.975 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 1.974 1.981 1.973 1.981 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 1.981 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 0.233 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 0.372 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 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 0.372 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 95 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 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 0.201 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 2.008 0.584 0.032 0.220 0.202 0.220 0.097 0.093 0.101 0.105 0.077 0.075 0.091 0.112 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1351 MB siesta: ============================== Begin CG move = 38 ============================== outcoor: Atomic coordinates (fractional): 0.48636651 0.42161252 0.37905571 1 1 O 0.48497163 0.91937721 0.37666089 1 2 O 0.98879915 0.16920947 0.37667362 1 3 O 1.01273951 0.65614262 0.38257797 1 4 O 0.65190640 0.16912863 0.37579397 1 5 O 0.65520900 0.67377633 0.38022157 1 6 O 0.81950485 0.42182038 0.37867290 1 7 O 0.82165765 0.91849512 0.37616584 1 8 O 0.15329776 0.44502155 0.38194729 1 9 O 0.15614882 0.91518020 0.38047884 1 10 O 0.31447311 0.17016066 0.37631607 1 11 O 0.30751342 0.65959183 0.38440255 1 12 O 0.65202963 0.33813767 0.36765477 2 13 Zn 0.65214592 0.83782751 0.36751364 2 14 Zn 0.98447911 0.33656632 0.36943613 2 15 Zn 0.99093061 0.83736927 0.36958870 2 16 Zn 0.32129820 0.33802288 0.36951558 2 17 Zn 0.31906392 0.83151700 0.36929990 2 18 Zn 0.48314137 0.08688741 0.36659780 2 19 Zn 0.49274998 0.58755337 0.36952458 2 20 Zn 0.15173471 0.07884439 0.36758603 2 21 Zn 0.12504770 0.57747688 0.35072443 2 22 Zn 0.81984239 0.08702091 0.36590001 2 23 Zn 0.81663523 0.58754879 0.36957914 2 24 Zn 0.65143486 0.33146024 0.32351487 1 25 O 0.65097292 0.82872352 0.32370267 1 26 O 0.98783939 0.33550060 0.32542342 1 27 O 0.98718271 0.82822317 0.32587128 1 28 O 0.31607161 0.33329411 0.32550380 1 29 O 0.31720323 0.82861561 0.32546528 1 30 O 0.48412413 0.08124034 0.32281032 1 31 O 0.48372708 0.58318186 0.32513001 1 32 O 0.15053083 0.08057890 0.32333048 1 33 O 0.15217261 0.58311992 0.31282620 1 34 O 0.81867022 0.08207336 0.32245622 1 35 O 0.82302516 0.58424275 0.32544103 1 36 O 0.81868726 0.41468925 0.31079472 2 37 Zn 0.81861439 0.91263609 0.31099724 2 38 Zn 0.15268141 0.40256065 0.30763905 2 39 Zn 0.15147441 0.91286938 0.31001277 2 40 Zn 0.48348454 0.41371207 0.31038512 2 41 Zn 0.48415972 0.91289865 0.30999135 2 42 Zn 0.65080625 0.16411913 0.30902793 2 43 Zn 0.65166558 0.66209086 0.30947346 2 44 Zn 0.31732383 0.16523105 0.30960560 2 45 Zn 0.33024925 0.67111973 0.30739065 2 46 Zn 0.98509150 0.16745368 0.30942815 2 47 Zn 0.97262911 0.67267116 0.30696149 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 0.16196004 0.58947916 0.39784030 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 -6.0986 D Electric field for dipole correction = 0.000000 -0.000000 0.001686 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117980.2120 -117980.1748 -117980.2593 0.0684 -4.9290 Dipole moment in unit cell = -0.0000 0.0000 -4.1780 D Electric field for dipole correction = 0.000000 -0.000000 0.001155 Ry/Bohr/e siesta: 2 -117981.4838 -117980.1742 -117980.2592 0.1722 -4.9025 Dipole moment in unit cell = -0.0000 0.0000 -6.0468 D Electric field for dipole correction = 0.000000 -0.000000 0.001671 Ry/Bohr/e siesta: 3 -117980.2098 -117980.1766 -117980.2192 0.0623 -4.9362 Dipole moment in unit cell = -0.0000 0.0000 -6.0384 D Electric field for dipole correction = 0.000000 -0.000000 0.001669 Ry/Bohr/e siesta: 4 -117980.2099 -117980.1776 -117980.2628 0.0593 -4.9375 Dipole moment in unit cell = -0.0000 0.0000 -6.1497 D Electric field for dipole correction = 0.000000 -0.000000 0.001700 Ry/Bohr/e siesta: 5 -117980.2106 -117980.1826 -117980.2680 0.0448 -4.9289 Dipole moment in unit cell = -0.0000 0.0000 -6.2270 D Electric field for dipole correction = 0.000000 -0.000000 0.001721 Ry/Bohr/e siesta: 6 -117980.2132 -117980.1881 -117980.2715 0.0286 -4.9231 Dipole moment in unit cell = -0.0000 0.0000 -6.2228 D Electric field for dipole correction = 0.000000 -0.000000 0.001720 Ry/Bohr/e siesta: 7 -117980.2110 -117980.1946 -117980.2770 0.0141 -4.9243 Dipole moment in unit cell = -0.0000 0.0000 -6.2158 D Electric field for dipole correction = 0.000000 -0.000000 0.001718 Ry/Bohr/e siesta: 8 -117980.2113 -117980.1964 -117980.2795 0.0104 -4.9256 Dipole moment in unit cell = -0.0000 0.0000 -6.1603 D Electric field for dipole correction = 0.000000 -0.000000 0.001703 Ry/Bohr/e siesta: 9 -117980.2092 -117980.2005 -117980.2838 0.0078 -4.9327 Dipole moment in unit cell = -0.0000 0.0000 -6.1665 D Electric field for dipole correction = 0.000000 -0.000000 0.001704 Ry/Bohr/e siesta: 10 -117980.2090 -117980.2011 -117980.2853 0.0038 -4.9322 Dipole moment in unit cell = -0.0000 0.0000 -6.1175 D Electric field for dipole correction = 0.000000 -0.000000 0.001691 Ry/Bohr/e siesta: 11 -117980.2084 -117980.2028 -117980.2869 0.0025 -4.9372 Dipole moment in unit cell = -0.0000 0.0000 -6.1113 D Electric field for dipole correction = 0.000000 -0.000000 0.001689 Ry/Bohr/e siesta: 12 -117980.2083 -117980.2035 -117980.2882 0.0021 -4.9372 Dipole moment in unit cell = -0.0000 0.0000 -6.1051 D Electric field for dipole correction = 0.000000 -0.000000 0.001687 Ry/Bohr/e siesta: 13 -117980.2085 -117980.2046 -117980.2893 0.0033 -4.9364 Dipole moment in unit cell = -0.0000 0.0000 -6.1083 D Electric field for dipole correction = 0.000000 -0.000000 0.001688 Ry/Bohr/e siesta: 14 -117980.2084 -117980.2048 -117980.2892 0.0013 -4.9357 Dipole moment in unit cell = -0.0000 0.0000 -6.1030 D Electric field for dipole correction = 0.000000 -0.000000 0.001687 Ry/Bohr/e siesta: 15 -117980.2083 -117980.2052 -117980.2896 0.0019 -4.9358 Dipole moment in unit cell = -0.0000 0.0000 -6.1099 D Electric field for dipole correction = 0.000000 -0.000000 0.001689 Ry/Bohr/e siesta: 16 -117980.2083 -117980.2059 -117980.2905 0.0012 -4.9345 Dipole moment in unit cell = -0.0000 0.0000 -6.1087 D Electric field for dipole correction = 0.000000 -0.000000 0.001688 Ry/Bohr/e siesta: 17 -117980.2083 -117980.2062 -117980.2907 0.0007 -4.9346 Dipole moment in unit cell = -0.0000 0.0000 -6.1091 D Electric field for dipole correction = 0.000000 -0.000000 0.001689 Ry/Bohr/e siesta: 18 -117980.2082 -117980.2065 -117980.2910 0.0006 -4.9346 Dipole moment in unit cell = -0.0000 0.0000 -6.1094 D Electric field for dipole correction = 0.000000 -0.000000 0.001689 Ry/Bohr/e siesta: 19 -117980.2082 -117980.2066 -117980.2911 0.0004 -4.9346 Dipole moment in unit cell = -0.0000 0.0000 -6.1086 D Electric field for dipole correction = 0.000000 -0.000000 0.001688 Ry/Bohr/e siesta: E_KS(eV) = -117980.2068 siesta: Atomic forces (eV/Ang): 1 -0.064681 -0.052434 0.009340 2 -0.094931 0.008963 -0.037739 3 -0.110443 0.037734 -0.041291 4 0.043667 0.116669 -0.073267 5 0.005849 0.034708 -0.019599 6 -0.012950 0.039780 0.010613 7 0.074788 -0.137281 -0.037256 8 -0.043731 0.100019 -0.026424 9 -0.016863 0.071104 0.031966 10 0.003600 0.068219 -0.014235 11 0.101754 0.065922 0.040170 12 -0.110665 0.004053 -0.004939 13 -0.004876 -0.037863 0.048034 14 -0.020859 -0.009195 -0.032977 15 -0.141078 0.055429 0.026822 16 0.002684 -0.011616 -0.094367 17 -0.062055 -0.050747 -0.118570 18 -0.053738 -0.069677 0.006874 19 0.060676 0.028651 0.001754 20 -0.007259 -0.006478 -0.043036 21 -0.012484 -0.094555 -0.022914 22 -0.247824 -0.053401 -0.426862 23 -0.056027 0.016174 0.059971 24 -0.032175 0.036335 -0.015203 25 -0.010393 0.003908 0.070401 26 -0.008860 -0.008264 -0.001083 27 -0.025709 0.047851 0.049881 28 0.019886 -0.005754 -0.034256 29 0.039013 -0.007699 -0.047444 30 -0.025204 -0.009917 0.014802 31 -0.021020 -0.015782 -0.021462 32 0.026520 -0.038477 0.025373 33 -0.006300 -0.009468 -0.003692 34 -0.045381 -0.026020 0.282650 35 0.029642 0.027026 -0.003200 36 -0.028270 -0.025725 0.053725 37 -0.040811 -0.016903 -0.011128 38 0.011121 0.022345 -0.090066 39 -0.029018 0.002088 -0.011190 40 0.004994 -0.031487 -0.016689 41 0.039609 0.024330 0.061019 42 -0.027852 -0.016621 0.022520 43 0.010600 -0.002487 0.001452 44 0.007717 0.014313 0.027155 45 0.002699 -0.005500 -0.039817 46 0.011467 0.021249 0.002478 47 -0.002799 0.136287 0.038587 48 0.008489 -0.047418 -0.033334 49 0.066732 0.072873 0.704634 50 0.073212 -0.123508 0.657028 51 0.006607 -0.230646 -0.451645 52 0.006166 -0.108644 0.551180 53 -0.071009 0.050169 0.621159 54 -0.066314 -0.096499 0.472550 55 -0.013868 0.017112 0.455204 56 0.019924 -0.080679 0.765615 57 0.045228 0.115317 0.571594 58 -0.192485 0.141291 -0.228527 59 -0.040488 0.086157 0.668238 60 0.186530 0.133950 -0.030379 61 -0.038207 -0.000224 0.168923 62 -0.074577 -0.067371 -0.031912 63 0.027774 0.055338 0.127928 64 0.044089 -0.033194 -0.020275 65 0.019219 0.047451 0.120297 66 0.038256 0.012979 0.264086 67 0.077858 -0.088791 -0.147494 68 0.019711 0.041182 -0.147095 69 -0.085765 -0.071562 -0.129303 70 -0.062223 0.104787 -0.146888 71 0.014908 -0.067336 0.017259 72 0.047239 0.044951 -0.000535 73 0.009162 0.003353 -0.062646 74 0.009550 0.014945 -0.030572 75 -0.005665 -0.003255 -0.052350 76 -0.001797 0.011617 -0.028089 77 0.000360 -0.004305 -0.042622 78 -0.002733 0.010977 0.025166 79 -0.003446 0.015877 -0.005459 80 -0.008524 -0.008120 0.006335 81 0.006098 0.014735 -0.009400 82 0.014747 -0.013653 -0.000512 83 0.000599 0.011937 -0.009569 84 -0.004552 -0.012759 0.005868 85 -0.005565 0.033576 0.101805 86 -0.014052 0.045195 0.076269 87 0.002057 0.039472 0.110109 88 0.011662 0.042095 0.087077 89 0.001413 0.032046 0.115431 90 -0.000649 0.036238 0.098433 91 0.000438 -0.036347 -0.103905 92 -0.002154 -0.013128 -0.106333 93 -0.003966 -0.024358 -0.096877 94 -0.000605 -0.010837 -0.094711 95 0.002632 -0.025391 -0.101116 96 0.002243 -0.005953 -0.098701 97 -0.001127 0.022786 0.151809 98 -0.002054 0.019599 0.159812 99 0.001486 0.023782 0.152043 100 0.003272 0.019914 0.158951 101 0.000117 0.021829 0.149617 102 0.000452 0.020519 0.155203 103 0.003420 -0.015131 0.012565 104 0.002848 -0.020178 0.012353 105 -0.002494 -0.015095 0.010639 106 -0.001731 -0.019676 0.010425 107 -0.000513 -0.011894 0.016712 108 0.000109 -0.018100 0.014527 109 0.000961 -0.170273 -0.167132 110 0.002258 -0.170846 -0.170214 111 -0.000020 -0.169565 -0.168026 112 -0.000368 -0.169051 -0.172910 113 -0.002050 -0.168828 -0.167767 114 -0.002856 -0.170826 -0.170186 115 -0.002180 0.067753 -0.202559 116 -0.002005 0.072380 -0.203137 117 -0.000485 0.067945 -0.200476 118 -0.000691 0.069595 -0.203198 119 0.002351 0.065333 -0.203257 120 0.000819 0.072090 -0.203095 121 -0.000499 0.067411 -0.342319 122 -0.000791 0.066549 -0.338895 123 0.000411 0.068360 -0.336724 124 0.000853 0.067433 -0.335651 125 -0.000018 0.067243 -0.349702 126 0.000205 0.064907 -0.349952 127 -0.000055 -0.030033 -0.205553 128 -0.000135 -0.030633 -0.207829 129 0.000060 -0.030884 -0.210489 130 0.000095 -0.031085 -0.210056 131 -0.000001 -0.028766 -0.197213 132 -0.000037 -0.028974 -0.196263 133 0.287638 -0.062760 0.095953 ---------------------------------------- Tot -0.516469 -0.115726 -0.233179 ---------------------------------------- Max 0.765615 Res 0.130916 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.426862 constrained Stress-tensor-Voigt (kbar): -17.51 -16.82 -7.17 0.06 -0.37 0.15 (Free)E + p*V (eV/cell) -117934.5163 Target enthalpy (eV/cell) -117980.2914 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 6.767 1.849 -0.029 1.638 1.918 1.664 -0.077 -0.145 -0.079 0.006 0.006 0.004 0.006 0.006 2 6.745 1.848 -0.027 1.639 1.896 1.650 -0.077 -0.137 -0.075 0.006 0.006 0.004 0.006 0.007 3 6.743 1.848 -0.027 1.655 1.907 1.621 -0.073 -0.138 -0.078 0.006 0.006 0.003 0.006 0.007 4 6.739 1.829 -0.026 1.765 1.671 1.739 -0.092 -0.077 -0.099 0.007 0.005 0.003 0.007 0.006 5 6.728 1.851 -0.026 1.640 1.895 1.625 -0.076 -0.135 -0.074 0.007 0.006 0.004 0.006 0.006 6 6.760 1.854 -0.031 1.626 1.912 1.661 -0.077 -0.140 -0.075 0.007 0.006 0.004 0.006 0.006 7 6.766 1.846 -0.028 1.637 1.922 1.660 -0.075 -0.146 -0.079 0.006 0.006 0.004 0.006 0.006 8 6.747 1.847 -0.027 1.645 1.904 1.641 -0.079 -0.138 -0.073 0.006 0.006 0.004 0.006 0.006 9 6.736 1.824 -0.023 1.723 1.681 1.770 -0.101 -0.079 -0.087 0.004 0.007 0.003 0.004 0.009 10 6.771 1.854 -0.031 1.675 1.912 1.631 -0.081 -0.145 -0.074 0.006 0.006 0.004 0.006 0.006 11 6.743 1.848 -0.027 1.653 1.906 1.626 -0.074 -0.138 -0.078 0.006 0.006 0.003 0.006 0.007 12 6.728 1.806 -0.013 1.736 1.692 1.730 -0.080 -0.079 -0.089 0.007 0.004 0.003 0.006 0.005 25 6.794 1.860 -0.041 1.748 1.754 1.743 -0.099 -0.107 -0.096 0.006 0.007 0.005 0.007 0.006 26 6.791 1.860 -0.040 1.744 1.755 1.742 -0.099 -0.107 -0.097 0.006 0.007 0.005 0.008 0.006 27 6.788 1.861 -0.040 1.761 1.738 1.737 -0.103 -0.104 -0.095 0.006 0.007 0.006 0.007 0.006 28 6.787 1.861 -0.040 1.747 1.734 1.753 -0.097 -0.103 -0.100 0.006 0.007 0.006 0.008 0.006 29 6.786 1.860 -0.040 1.760 1.734 1.737 -0.101 -0.103 -0.094 0.006 0.007 0.006 0.007 0.006 30 6.787 1.860 -0.040 1.749 1.734 1.751 -0.097 -0.103 -0.100 0.006 0.007 0.006 0.008 0.006 31 6.797 1.861 -0.041 1.751 1.753 1.746 -0.099 -0.108 -0.098 0.006 0.008 0.005 0.007 0.006 32 6.782 1.861 -0.039 1.743 1.737 1.746 -0.098 -0.103 -0.096 0.006 0.007 0.006 0.007 0.006 33 6.787 1.860 -0.039 1.743 1.753 1.739 -0.097 -0.107 -0.097 0.006 0.007 0.005 0.007 0.006 34 6.808 1.885 -0.054 1.794 1.666 1.782 -0.113 -0.080 -0.111 0.007 0.009 0.007 0.009 0.007 35 6.803 1.860 -0.042 1.750 1.760 1.750 -0.100 -0.109 -0.100 0.007 0.008 0.005 0.007 0.006 36 6.781 1.861 -0.039 1.748 1.734 1.745 -0.098 -0.103 -0.099 0.006 0.007 0.006 0.007 0.006 49 6.809 1.855 -0.040 1.758 1.751 1.759 -0.101 -0.104 -0.102 0.007 0.007 0.006 0.007 0.006 50 6.808 1.855 -0.040 1.761 1.751 1.755 -0.102 -0.105 -0.101 0.007 0.007 0.006 0.007 0.006 51 6.834 1.857 -0.045 1.779 1.757 1.769 -0.109 -0.103 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.814 1.855 -0.041 1.767 1.749 1.760 -0.104 -0.104 -0.102 0.007 0.008 0.006 0.007 0.006 53 6.812 1.855 -0.041 1.761 1.751 1.761 -0.102 -0.104 -0.103 0.007 0.007 0.006 0.007 0.006 54 6.815 1.855 -0.041 1.767 1.749 1.761 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.814 1.856 -0.041 1.759 1.758 1.760 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.809 1.856 -0.041 1.758 1.754 1.758 -0.101 -0.107 -0.101 0.007 0.007 0.006 0.007 0.007 57 6.811 1.856 -0.041 1.758 1.754 1.760 -0.101 -0.107 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.833 1.857 -0.045 1.770 1.760 1.775 -0.107 -0.106 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.809 1.856 -0.041 1.756 1.755 1.758 -0.101 -0.108 -0.101 0.007 0.007 0.006 0.008 0.007 60 6.829 1.856 -0.044 1.766 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 1.765 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.770 1.765 1.766 -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 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 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 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 1.854 -0.043 1.772 1.763 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 1.765 1.749 1.767 -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 -0.041 1.765 1.749 1.767 -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 1.749 1.767 -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 6.816 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 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 1.772 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 1.736 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 11.150 0.338 0.237 1.961 1.976 1.965 1.976 1.953 0.010 0.008 0.010 0.008 0.010 0.230 0.234 0.232 14 11.141 0.326 0.247 1.960 1.974 1.963 1.974 1.948 0.010 0.009 0.011 0.009 0.011 0.227 0.238 0.234 15 11.171 0.371 0.223 1.965 1.976 1.970 1.982 1.963 0.009 0.008 0.009 0.006 0.008 0.237 0.233 0.211 16 11.164 0.361 0.230 1.960 1.981 1.969 1.974 1.967 0.008 0.006 0.009 0.008 0.009 0.208 0.234 0.239 17 11.159 0.366 0.224 1.964 1.976 1.969 1.981 1.962 0.009 0.008 0.009 0.006 0.009 0.231 0.231 0.213 18 11.158 0.352 0.229 1.959 1.979 1.970 1.975 1.968 0.008 0.007 0.009 0.008 0.009 0.214 0.236 0.236 19 11.134 0.328 0.244 1.951 1.974 1.962 1.974 1.956 0.011 0.009 0.011 0.009 0.011 0.231 0.234 0.229 20 11.167 0.364 0.225 1.970 1.978 1.972 1.977 1.960 0.008 0.007 0.009 0.007 0.008 0.226 0.236 0.220 21 11.143 0.332 0.242 1.942 1.974 1.965 1.977 1.967 0.010 0.009 0.011 0.008 0.011 0.233 0.236 0.226 22 11.197 0.346 0.328 1.982 1.976 1.942 1.972 1.983 0.005 0.010 0.007 0.009 0.005 0.218 0.209 0.205 23 11.141 0.329 0.243 1.953 1.974 1.964 1.973 1.959 0.011 0.009 0.011 0.009 0.011 0.231 0.235 0.230 24 11.178 0.369 0.226 1.970 1.979 1.972 1.978 1.961 0.008 0.007 0.009 0.006 0.008 0.231 0.236 0.217 37 11.209 0.407 0.200 1.975 1.979 1.974 1.979 1.974 0.006 0.005 0.008 0.006 0.006 0.229 0.225 0.235 38 11.197 0.387 0.211 1.975 1.979 1.974 1.979 1.973 0.006 0.005 0.008 0.005 0.006 0.235 0.224 0.229 39 11.178 0.304 0.268 1.978 1.977 1.970 1.977 1.973 0.005 0.004 0.006 0.006 0.006 0.225 0.239 0.239 40 11.201 0.394 0.207 1.975 1.978 1.973 1.978 1.975 0.006 0.006 0.008 0.006 0.006 0.236 0.226 0.229 41 11.203 0.397 0.205 1.976 1.979 1.974 1.978 1.974 0.006 0.005 0.008 0.006 0.006 0.230 0.225 0.235 42 11.192 0.378 0.215 1.975 1.978 1.973 1.978 1.974 0.006 0.006 0.008 0.006 0.006 0.235 0.225 0.230 43 11.182 0.371 0.217 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.230 0.222 0.232 44 11.215 0.404 0.203 1.977 1.979 1.975 1.978 1.973 0.006 0.006 0.008 0.006 0.006 0.233 0.226 0.236 45 11.203 0.393 0.208 1.973 1.979 1.974 1.978 1.976 0.006 0.005 0.008 0.006 0.006 0.231 0.223 0.236 46 11.179 0.334 0.244 1.975 1.977 1.972 1.978 1.976 0.006 0.005 0.007 0.005 0.005 0.233 0.232 0.230 47 11.198 0.389 0.209 1.973 1.979 1.974 1.979 1.977 0.006 0.006 0.008 0.006 0.006 0.229 0.224 0.235 48 11.184 0.302 0.270 1.976 1.977 1.970 1.977 1.976 0.005 0.005 0.006 0.005 0.005 0.235 0.242 0.230 61 11.168 0.330 0.237 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.227 0.233 62 11.176 0.330 0.239 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.233 0.232 0.232 63 11.168 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 0.228 0.233 64 11.175 0.329 0.239 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.232 0.233 65 11.170 0.332 0.236 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 11.140 0.306 0.247 1.976 1.979 1.975 1.980 1.975 0.005 0.005 0.007 0.005 0.005 0.228 0.218 0.230 67 11.179 0.343 0.232 1.976 1.980 1.973 1.979 1.976 0.006 0.005 0.006 0.005 0.006 0.233 0.231 0.230 68 11.178 0.344 0.231 1.976 1.980 1.973 1.979 1.976 0.006 0.005 0.007 0.005 0.006 0.231 0.231 0.231 69 11.179 0.344 0.231 1.976 1.980 1.974 1.979 1.976 0.006 0.005 0.006 0.005 0.006 0.232 0.231 0.230 70 11.180 0.345 0.231 1.975 1.980 1.973 1.979 1.976 0.006 0.005 0.006 0.005 0.006 0.230 0.231 0.232 71 11.172 0.345 0.228 1.976 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.232 0.228 0.229 72 11.175 0.347 0.227 1.976 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.230 0.228 0.231 85 11.170 0.321 0.244 1.974 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 11.169 0.320 0.245 1.975 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 0.233 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 0.372 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 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 0.372 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 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 0.201 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 2.005 0.581 0.032 0.221 0.202 0.221 0.096 0.091 0.100 0.105 0.077 0.076 0.090 0.111 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 13. Mean atomic displacement = 0.0137 * Maximum dynamic memory allocated = 1354 MB siesta: ============================== Begin CG move = 39 ============================== outcoor: Atomic coordinates (fractional): 0.48529569 0.42189555 0.37904585 1 1 O 0.48445182 0.91914698 0.37653261 1 2 O 0.98857054 0.16958389 0.37656080 1 3 O 1.01268936 0.65729855 0.38210851 1 4 O 0.65147886 0.16960524 0.37582372 1 5 O 0.65488448 0.67355339 0.38023428 1 6 O 0.81954104 0.42177588 0.37879038 1 7 O 0.82108936 0.91877123 0.37622369 1 8 O 0.15269281 0.44407109 0.38150540 1 9 O 0.15598066 0.91618442 0.38056020 1 10 O 0.31500210 0.17058241 0.37644006 1 11 O 0.30764159 0.65980914 0.38439586 1 12 O 0.65143592 0.33849259 0.36782553 2 13 Zn 0.65207356 0.83767263 0.36752520 2 14 Zn 0.98416728 0.33681986 0.36951614 2 15 Zn 0.99061934 0.83789879 0.36938190 2 16 Zn 0.32039723 0.33787308 0.36917307 2 17 Zn 0.31843801 0.83021568 0.36935960 2 18 Zn 0.48312886 0.08680436 0.36660477 2 19 Zn 0.49231330 0.58781394 0.36954789 2 20 Zn 0.15192837 0.07907965 0.36770604 2 21 Zn 0.12146183 0.57741122 0.35008573 2 22 Zn 0.81958600 0.08727126 0.36601732 2 23 Zn 0.81579907 0.58763355 0.36969648 2 24 Zn 0.65144016 0.33157963 0.32355863 1 25 O 0.65102556 0.82865407 0.32368532 1 26 O 0.98727204 0.33643866 0.32540893 1 27 O 0.98733076 0.82767178 0.32573703 1 28 O 0.31631547 0.33334570 0.32536229 1 29 O 0.31694243 0.82788360 0.32545705 1 30 O 0.48402992 0.08121713 0.32272752 1 31 O 0.48380265 0.58303195 0.32518191 1 32 O 0.15061323 0.08044002 0.32325658 1 33 O 0.15231132 0.58302454 0.31266016 1 34 O 0.81876331 0.08234635 0.32234916 1 35 O 0.82296950 0.58383302 0.32549389 1 36 O 0.81834551 0.41478719 0.31070138 2 37 Zn 0.81865732 0.91277325 0.31093371 2 38 Zn 0.15252601 0.40262322 0.30763979 2 39 Zn 0.15192039 0.91277350 0.30996239 2 40 Zn 0.48405826 0.41403982 0.31059176 2 41 Zn 0.48377166 0.91271704 0.31002169 2 42 Zn 0.65072828 0.16429211 0.30895708 2 43 Zn 0.65156942 0.66202196 0.30951390 2 44 Zn 0.31719448 0.16552711 0.30954971 2 45 Zn 0.33115909 0.67080779 0.30737173 2 46 Zn 0.98530532 0.16882654 0.30946875 2 47 Zn 0.97207432 0.67247277 0.30687886 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 0.16278899 0.58852599 0.39742361 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 -6.2817 D Electric field for dipole correction = 0.000000 -0.000000 0.001736 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117980.2399 -117980.2736 -117980.3581 0.0665 -4.9268 Dipole moment in unit cell = -0.0000 0.0000 -3.3574 D Electric field for dipole correction = 0.000000 -0.000000 0.000928 Ry/Bohr/e siesta: 2 -117981.8914 -117980.2131 -117980.2956 0.1599 -4.8310 Dipole moment in unit cell = -0.0000 0.0000 -6.1545 D Electric field for dipole correction = 0.000000 -0.000000 0.001701 Ry/Bohr/e siesta: 3 -117980.2371 -117980.2717 -117980.3027 0.0604 -4.9375 Dipole moment in unit cell = -0.0000 0.0000 -6.1016 D Electric field for dipole correction = 0.000000 -0.000000 0.001686 Ry/Bohr/e siesta: 4 -117980.2374 -117980.2699 -117980.3542 0.0567 -4.9408 Dipole moment in unit cell = -0.0000 0.0000 -6.2041 D Electric field for dipole correction = 0.000000 -0.000000 0.001715 Ry/Bohr/e siesta: 5 -117980.2379 -117980.2569 -117980.3421 0.0444 -4.9256 Dipole moment in unit cell = -0.0000 0.0000 -6.1586 D Electric field for dipole correction = 0.000000 -0.000000 0.001702 Ry/Bohr/e siesta: 6 -117980.2403 -117980.2445 -117980.3275 0.0420 -4.9241 Dipole moment in unit cell = -0.0000 0.0000 -6.0119 D Electric field for dipole correction = 0.000000 -0.000000 0.001662 Ry/Bohr/e siesta: 7 -117980.2372 -117980.2331 -117980.3167 0.0085 -4.9387 Dipole moment in unit cell = -0.0000 0.0000 -6.0418 D Electric field for dipole correction = 0.000000 -0.000000 0.001670 Ry/Bohr/e siesta: 8 -117980.2372 -117980.2310 -117980.3175 0.0107 -4.9358 Dipole moment in unit cell = -0.0000 0.0000 -6.0418 D Electric field for dipole correction = 0.000000 -0.000000 0.001670 Ry/Bohr/e siesta: 9 -117980.2365 -117980.2308 -117980.3167 0.0157 -4.9391 Dipole moment in unit cell = -0.0000 0.0000 -6.1055 D Electric field for dipole correction = 0.000000 -0.000000 0.001688 Ry/Bohr/e siesta: 10 -117980.2361 -117980.2293 -117980.3147 0.0109 -4.9351 Dipole moment in unit cell = -0.0000 0.0000 -6.1215 D Electric field for dipole correction = 0.000000 -0.000000 0.001692 Ry/Bohr/e siesta: 11 -117980.2355 -117980.2292 -117980.3134 0.0070 -4.9344 Dipole moment in unit cell = -0.0000 0.0000 -6.1189 D Electric field for dipole correction = 0.000000 -0.000000 0.001691 Ry/Bohr/e siesta: 12 -117980.2351 -117980.2293 -117980.3135 0.0063 -4.9357 Dipole moment in unit cell = -0.0000 0.0000 -6.1412 D Electric field for dipole correction = 0.000000 -0.000000 0.001697 Ry/Bohr/e siesta: 13 -117980.2348 -117980.2298 -117980.3142 0.0025 -4.9356 Dipole moment in unit cell = -0.0000 0.0000 -6.1411 D Electric field for dipole correction = 0.000000 -0.000000 0.001697 Ry/Bohr/e siesta: 14 -117980.2347 -117980.2299 -117980.3141 0.0017 -4.9359 Dipole moment in unit cell = -0.0000 0.0000 -6.1361 D Electric field for dipole correction = 0.000000 -0.000000 0.001696 Ry/Bohr/e siesta: 15 -117980.2346 -117980.2305 -117980.3147 0.0009 -4.9373 Dipole moment in unit cell = -0.0000 0.0000 -6.1358 D Electric field for dipole correction = 0.000000 -0.000000 0.001696 Ry/Bohr/e siesta: 16 -117980.2346 -117980.2310 -117980.3154 0.0011 -4.9375 Dipole moment in unit cell = -0.0000 0.0000 -6.1311 D Electric field for dipole correction = 0.000000 -0.000000 0.001695 Ry/Bohr/e siesta: 17 -117980.2346 -117980.2322 -117980.3165 0.0004 -4.9378 Dipole moment in unit cell = -0.0000 0.0000 -6.1324 D Electric field for dipole correction = 0.000000 -0.000000 0.001695 Ry/Bohr/e siesta: E_KS(eV) = -117980.2323 siesta: Atomic forces (eV/Ang): 1 -0.061948 -0.089009 -0.009541 2 -0.109622 -0.013092 -0.054065 3 -0.077731 -0.009085 -0.033814 4 0.241335 -0.087300 0.055069 5 0.035287 -0.012026 -0.022960 6 -0.059587 0.102632 0.033631 7 0.001909 -0.092284 -0.027113 8 0.001672 0.097263 -0.042151 9 -0.030916 0.227390 0.066268 10 0.008846 -0.086824 -0.070681 11 0.046321 -0.002650 0.013573 12 -0.039369 -0.033851 0.027980 13 0.047063 -0.059074 -0.013078 14 -0.042019 0.022725 -0.045725 15 -0.121351 0.007269 -0.013723 16 0.032267 -0.010508 -0.037132 17 -0.016124 0.008035 -0.050467 18 -0.035925 0.110294 -0.006269 19 0.052860 0.026600 -0.013142 20 -0.005769 -0.067980 -0.044872 21 -0.014850 -0.045142 -0.094647 22 -0.501492 -0.036003 0.006280 23 -0.068618 -0.014785 -0.017863 24 0.102459 -0.033230 -0.065542 25 0.011302 -0.023666 0.092602 26 -0.010276 0.000440 -0.000463 27 0.032441 0.020543 0.063108 28 0.009588 0.073328 -0.005426 29 0.004640 -0.003571 -0.047247 30 -0.006742 0.041919 0.043438 31 -0.022958 -0.009738 -0.003114 32 0.053336 -0.016154 0.046512 33 -0.030665 0.034582 0.019579 34 0.019760 0.002956 -0.026624 35 0.052378 0.034548 0.038656 36 -0.026788 -0.002224 0.055359 37 -0.039447 -0.020554 -0.018971 38 0.011024 0.022642 -0.048324 39 0.002330 -0.034229 -0.043814 40 -0.071680 -0.010854 -0.021282 41 -0.030718 -0.028521 0.015513 42 0.024957 0.007385 0.036855 43 0.023667 -0.015087 0.037908 44 0.037039 0.031626 0.006261 45 0.024740 -0.027239 -0.026093 46 -0.058764 0.047019 -0.013271 47 -0.031503 0.115033 0.042664 48 0.032232 -0.036550 -0.051614 49 0.065167 0.075874 0.686973 50 0.072176 -0.128079 0.638787 51 0.001068 -0.238676 -0.461433 52 0.010006 -0.111184 0.531180 53 -0.064402 0.054225 0.650668 54 -0.069035 -0.101280 0.477478 55 -0.013891 0.021314 0.434618 56 0.022424 -0.083524 0.776938 57 0.047815 0.129114 0.571315 58 -0.200660 0.138218 -0.262869 59 -0.042145 0.085940 0.650419 60 0.192438 0.134991 -0.035184 61 -0.032485 0.000668 0.178447 62 -0.079426 -0.065404 -0.039839 63 0.025872 0.053710 0.131895 64 0.044211 -0.047160 -0.021632 65 0.015552 0.048396 0.126952 66 0.043286 0.009908 0.269093 67 0.087536 -0.081299 -0.137873 68 0.020434 0.041029 -0.147688 69 -0.079531 -0.075299 -0.134177 70 -0.060847 0.109662 -0.144536 71 -0.000922 -0.062955 0.017751 72 0.045156 0.046446 0.003263 73 0.008849 0.003002 -0.063395 74 0.010104 0.014776 -0.029433 75 -0.005206 -0.003584 -0.053136 76 -0.001128 0.013593 -0.032014 77 0.000292 -0.004866 -0.044253 78 -0.003890 0.012061 0.025300 79 -0.004536 0.015271 -0.009576 80 -0.008634 -0.008301 0.004726 81 0.004868 0.016015 -0.011017 82 0.014519 -0.014448 -0.000354 83 0.002888 0.011375 -0.011842 84 -0.004082 -0.012925 0.004893 85 -0.005112 0.034049 0.103462 86 -0.013807 0.044954 0.076068 87 0.001815 0.040596 0.111317 88 0.012861 0.041619 0.088128 89 0.001177 0.032889 0.116042 90 -0.002121 0.035671 0.099415 91 0.001229 -0.037377 -0.102238 92 -0.001489 -0.012720 -0.105277 93 -0.004194 -0.025322 -0.096325 94 -0.001022 -0.010674 -0.093772 95 0.002051 -0.025240 -0.097961 96 0.001988 -0.006096 -0.097406 97 -0.001153 0.022406 0.150900 98 -0.002298 0.019602 0.158814 99 0.001401 0.023597 0.151371 100 0.003195 0.019879 0.158577 101 0.000194 0.021492 0.148884 102 0.000768 0.020551 0.154385 103 0.003495 -0.014911 0.011871 104 0.002934 -0.020153 0.012037 105 -0.002387 -0.015068 0.009580 106 -0.001705 -0.019638 0.009945 107 -0.000663 -0.011667 0.015973 108 -0.000034 -0.018127 0.014029 109 0.000890 -0.170270 -0.167120 110 0.002198 -0.171075 -0.169882 111 0.000078 -0.169581 -0.167943 112 -0.000151 -0.169222 -0.172921 113 -0.002070 -0.168801 -0.167767 114 -0.003004 -0.170993 -0.170192 115 -0.002123 0.067908 -0.202575 116 -0.001927 0.072451 -0.203394 117 -0.000636 0.068161 -0.200455 118 -0.000790 0.069558 -0.203313 119 0.002448 0.065515 -0.203135 120 0.000848 0.072044 -0.203144 121 -0.000480 0.067419 -0.342546 122 -0.000757 0.066672 -0.339093 123 0.000413 0.068378 -0.336886 124 0.000884 0.067547 -0.335819 125 -0.000030 0.067270 -0.349893 126 0.000148 0.065007 -0.350151 127 -0.000051 -0.030015 -0.205428 128 -0.000131 -0.030606 -0.207692 129 0.000059 -0.030858 -0.210359 130 0.000102 -0.031052 -0.209922 131 -0.000001 -0.028741 -0.197080 132 -0.000047 -0.028944 -0.196126 133 0.047765 -0.015858 -0.083664 ---------------------------------------- Tot -0.500811 -0.148172 -0.326004 ---------------------------------------- Max 0.776938 Res 0.130270 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.501492 constrained Stress-tensor-Voigt (kbar): -17.37 -16.98 -7.36 0.03 -0.37 0.20 (Free)E + p*V (eV/cell) -117934.3114 Target enthalpy (eV/cell) -117980.3167 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 6.766 1.850 -0.029 1.636 1.918 1.664 -0.076 -0.145 -0.079 0.006 0.006 0.004 0.006 0.006 2 6.744 1.848 -0.027 1.640 1.894 1.649 -0.077 -0.136 -0.076 0.006 0.006 0.003 0.006 0.007 3 6.744 1.848 -0.027 1.655 1.909 1.621 -0.073 -0.139 -0.078 0.006 0.006 0.003 0.006 0.007 4 6.733 1.829 -0.025 1.760 1.671 1.733 -0.092 -0.076 -0.097 0.008 0.005 0.003 0.007 0.006 5 6.728 1.850 -0.026 1.640 1.895 1.625 -0.076 -0.135 -0.074 0.007 0.006 0.003 0.006 0.006 6 6.762 1.854 -0.031 1.628 1.913 1.661 -0.077 -0.140 -0.074 0.007 0.006 0.004 0.006 0.006 7 6.767 1.846 -0.028 1.636 1.925 1.660 -0.075 -0.146 -0.079 0.006 0.006 0.004 0.006 0.006 8 6.748 1.847 -0.027 1.646 1.905 1.640 -0.079 -0.138 -0.073 0.006 0.006 0.004 0.006 0.006 9 6.737 1.823 -0.023 1.721 1.685 1.770 -0.100 -0.080 -0.087 0.004 0.007 0.003 0.004 0.009 10 6.768 1.855 -0.031 1.674 1.911 1.630 -0.080 -0.144 -0.074 0.006 0.006 0.004 0.006 0.006 11 6.743 1.848 -0.027 1.653 1.905 1.626 -0.074 -0.138 -0.078 0.006 0.006 0.003 0.006 0.007 12 6.734 1.805 -0.013 1.735 1.696 1.735 -0.080 -0.079 -0.090 0.007 0.004 0.003 0.006 0.005 25 6.794 1.860 -0.041 1.747 1.755 1.742 -0.099 -0.108 -0.096 0.006 0.007 0.005 0.007 0.006 26 6.791 1.860 -0.040 1.744 1.755 1.742 -0.098 -0.107 -0.097 0.006 0.007 0.005 0.008 0.006 27 6.789 1.861 -0.041 1.760 1.740 1.737 -0.103 -0.105 -0.095 0.007 0.007 0.006 0.007 0.006 28 6.787 1.861 -0.040 1.746 1.736 1.754 -0.097 -0.104 -0.101 0.006 0.007 0.006 0.008 0.006 29 6.789 1.860 -0.040 1.762 1.737 1.738 -0.102 -0.104 -0.095 0.006 0.007 0.006 0.007 0.006 30 6.787 1.861 -0.040 1.748 1.734 1.751 -0.097 -0.103 -0.100 0.006 0.007 0.006 0.008 0.006 31 6.796 1.861 -0.041 1.750 1.752 1.746 -0.099 -0.108 -0.098 0.006 0.008 0.005 0.007 0.006 32 6.784 1.861 -0.040 1.744 1.738 1.748 -0.098 -0.104 -0.096 0.006 0.007 0.006 0.007 0.006 33 6.785 1.860 -0.039 1.740 1.753 1.739 -0.096 -0.106 -0.097 0.006 0.007 0.005 0.007 0.006 34 6.810 1.886 -0.055 1.795 1.666 1.783 -0.114 -0.079 -0.112 0.007 0.009 0.007 0.009 0.007 35 6.800 1.860 -0.042 1.747 1.760 1.749 -0.099 -0.109 -0.099 0.006 0.008 0.005 0.007 0.006 36 6.781 1.862 -0.040 1.748 1.735 1.743 -0.098 -0.103 -0.099 0.006 0.007 0.006 0.007 0.006 49 6.810 1.855 -0.040 1.759 1.751 1.760 -0.101 -0.104 -0.102 0.007 0.007 0.006 0.007 0.006 50 6.808 1.855 -0.040 1.762 1.751 1.755 -0.102 -0.105 -0.101 0.007 0.007 0.006 0.007 0.006 51 6.834 1.857 -0.045 1.779 1.758 1.769 -0.109 -0.103 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.814 1.855 -0.041 1.768 1.749 1.760 -0.104 -0.104 -0.102 0.007 0.008 0.006 0.007 0.006 53 6.811 1.855 -0.040 1.760 1.751 1.760 -0.102 -0.104 -0.102 0.007 0.007 0.006 0.007 0.006 54 6.815 1.855 -0.041 1.767 1.749 1.761 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.814 1.856 -0.041 1.760 1.758 1.760 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.809 1.856 -0.041 1.758 1.754 1.757 -0.101 -0.107 -0.101 0.007 0.007 0.006 0.007 0.007 57 6.811 1.856 -0.041 1.758 1.754 1.760 -0.101 -0.107 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.833 1.857 -0.045 1.770 1.760 1.775 -0.107 -0.106 -0.108 0.007 0.008 0.006 0.008 0.007 59 6.810 1.856 -0.041 1.756 1.755 1.758 -0.101 -0.108 -0.101 0.007 0.007 0.006 0.008 0.007 60 6.829 1.857 -0.044 1.766 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 1.765 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.770 1.765 1.766 -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 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.830 1.855 -0.043 1.770 1.766 1.766 -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 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.830 1.854 -0.043 1.772 1.763 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 1.765 1.749 1.767 -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 1.749 1.767 -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 1.749 1.767 -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 1.749 1.767 -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 6.816 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 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 1.773 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 11.150 0.340 0.236 1.961 1.976 1.965 1.977 1.952 0.010 0.008 0.010 0.008 0.010 0.230 0.233 0.232 14 11.141 0.326 0.246 1.960 1.974 1.963 1.975 1.948 0.010 0.008 0.011 0.009 0.010 0.227 0.238 0.234 15 11.168 0.367 0.225 1.965 1.976 1.970 1.982 1.963 0.009 0.008 0.009 0.006 0.008 0.237 0.233 0.212 16 11.164 0.361 0.230 1.960 1.981 1.970 1.974 1.967 0.008 0.006 0.009 0.008 0.009 0.208 0.233 0.239 17 11.157 0.361 0.226 1.965 1.976 1.969 1.981 1.962 0.009 0.008 0.009 0.006 0.009 0.232 0.232 0.213 18 11.157 0.353 0.228 1.959 1.978 1.970 1.975 1.969 0.008 0.007 0.009 0.008 0.009 0.214 0.235 0.235 19 11.134 0.329 0.244 1.951 1.974 1.962 1.974 1.956 0.011 0.009 0.011 0.009 0.011 0.231 0.234 0.229 20 11.165 0.360 0.227 1.970 1.978 1.972 1.977 1.960 0.008 0.007 0.009 0.007 0.008 0.226 0.236 0.220 21 11.144 0.334 0.242 1.941 1.974 1.965 1.977 1.966 0.010 0.009 0.011 0.008 0.011 0.233 0.236 0.226 22 11.195 0.339 0.335 1.982 1.977 1.942 1.970 1.983 0.005 0.010 0.007 0.009 0.005 0.219 0.207 0.205 23 11.142 0.332 0.242 1.952 1.974 1.964 1.973 1.959 0.011 0.009 0.011 0.009 0.011 0.231 0.234 0.230 24 11.179 0.369 0.227 1.970 1.979 1.972 1.978 1.961 0.008 0.007 0.009 0.006 0.008 0.231 0.236 0.218 37 11.207 0.404 0.202 1.975 1.979 1.974 1.978 1.974 0.006 0.005 0.007 0.006 0.006 0.229 0.225 0.236 38 11.197 0.388 0.210 1.975 1.979 1.974 1.979 1.973 0.006 0.005 0.008 0.005 0.006 0.235 0.224 0.229 39 11.177 0.301 0.270 1.978 1.977 1.970 1.977 1.973 0.005 0.004 0.006 0.006 0.006 0.225 0.240 0.239 40 11.200 0.394 0.207 1.974 1.978 1.973 1.978 1.975 0.006 0.006 0.008 0.006 0.006 0.236 0.226 0.228 41 11.201 0.395 0.207 1.975 1.979 1.974 1.978 1.974 0.006 0.005 0.007 0.006 0.006 0.230 0.225 0.235 42 11.193 0.379 0.214 1.975 1.979 1.973 1.979 1.974 0.006 0.006 0.008 0.006 0.006 0.235 0.225 0.230 43 11.182 0.371 0.217 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.230 0.222 0.232 44 11.216 0.404 0.204 1.977 1.979 1.975 1.978 1.973 0.006 0.006 0.008 0.006 0.006 0.233 0.226 0.236 45 11.202 0.392 0.208 1.973 1.979 1.974 1.978 1.976 0.006 0.006 0.008 0.006 0.006 0.231 0.223 0.236 46 11.177 0.332 0.245 1.975 1.977 1.972 1.978 1.976 0.006 0.006 0.007 0.005 0.005 0.232 0.232 0.229 47 11.200 0.392 0.208 1.973 1.978 1.974 1.979 1.977 0.006 0.006 0.008 0.006 0.006 0.229 0.224 0.236 48 11.183 0.297 0.274 1.976 1.977 1.970 1.977 1.976 0.005 0.005 0.006 0.005 0.005 0.235 0.243 0.230 61 11.168 0.330 0.237 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.227 0.233 62 11.176 0.329 0.240 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.233 0.232 0.232 63 11.168 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 0.228 0.233 64 11.175 0.330 0.239 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.232 0.233 65 11.170 0.332 0.236 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 11.139 0.306 0.246 1.976 1.979 1.975 1.980 1.975 0.005 0.005 0.007 0.005 0.005 0.228 0.217 0.229 67 11.179 0.343 0.231 1.976 1.980 1.973 1.979 1.975 0.006 0.005 0.006 0.005 0.006 0.233 0.231 0.230 68 11.178 0.344 0.231 1.976 1.980 1.973 1.979 1.976 0.006 0.005 0.006 0.005 0.006 0.231 0.231 0.231 69 11.179 0.344 0.231 1.976 1.980 1.974 1.979 1.976 0.006 0.005 0.006 0.005 0.006 0.233 0.231 0.230 70 11.179 0.344 0.231 1.975 1.980 1.973 1.979 1.976 0.006 0.005 0.006 0.005 0.006 0.230 0.231 0.232 71 11.172 0.345 0.228 1.976 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.232 0.228 0.229 72 11.175 0.347 0.227 1.976 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.230 0.228 0.231 85 11.170 0.321 0.244 1.974 1.981 1.973 1.981 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.169 0.320 0.245 1.975 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 11.169 0.321 0.244 1.975 1.981 1.973 1.981 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 0.233 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 1.975 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 0.372 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 95 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 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 0.201 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 2.008 0.584 0.032 0.219 0.206 0.220 0.097 0.089 0.101 0.105 0.078 0.076 0.090 0.111 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1357 MB siesta: ============================== Begin CG move = 40 ============================== outcoor: Atomic coordinates (fractional): 0.48358237 0.42234840 0.37903009 1 1 O 0.48362013 0.91877862 0.37632735 1 2 O 0.98820477 0.17018296 0.37638030 1 3 O 1.01260911 0.65914803 0.38135736 1 4 O 0.65079479 0.17036782 0.37587132 1 5 O 0.65436526 0.67319667 0.38025460 1 6 O 0.81959895 0.42170467 0.37897835 1 7 O 0.82018010 0.91921301 0.37631626 1 8 O 0.15172490 0.44255035 0.38079838 1 9 O 0.15571160 0.91779117 0.38069037 1 10 O 0.31584847 0.17125721 0.37663845 1 11 O 0.30784666 0.66015683 0.38438515 1 12 O 0.65048598 0.33906047 0.36809873 2 13 Zn 0.65195778 0.83742482 0.36754370 2 14 Zn 0.98366834 0.33722553 0.36964414 2 15 Zn 0.99012130 0.83874603 0.36905101 2 16 Zn 0.31895568 0.33763340 0.36862506 2 17 Zn 0.31743654 0.82813358 0.36945513 2 18 Zn 0.48310884 0.08667148 0.36661592 2 19 Zn 0.49161461 0.58823085 0.36958519 2 20 Zn 0.15223823 0.07945608 0.36789804 2 21 Zn 0.11572444 0.57730617 0.34906382 2 22 Zn 0.81917578 0.08767182 0.36620502 2 23 Zn 0.81446121 0.58776918 0.36988423 2 24 Zn 0.65144864 0.33177067 0.32362865 1 25 O 0.65110978 0.82854295 0.32365756 1 26 O 0.98636428 0.33793957 0.32538574 1 27 O 0.98756764 0.82678956 0.32552223 1 28 O 0.31670564 0.33342826 0.32513587 1 29 O 0.31652515 0.82671239 0.32544387 1 30 O 0.48387917 0.08117999 0.32259503 1 31 O 0.48392355 0.58279210 0.32526495 1 32 O 0.15074508 0.08021780 0.32313834 1 33 O 0.15253326 0.58287194 0.31239451 1 34 O 0.81891226 0.08278315 0.32217787 1 35 O 0.82288045 0.58317746 0.32557848 1 36 O 0.81779873 0.41494390 0.31055204 2 37 Zn 0.81872602 0.91299270 0.31083207 2 38 Zn 0.15227737 0.40272333 0.30764096 2 39 Zn 0.15263396 0.91262010 0.30988178 2 40 Zn 0.48497622 0.41456422 0.31092239 2 41 Zn 0.48315077 0.91242646 0.31007023 2 42 Zn 0.65060353 0.16456888 0.30884372 2 43 Zn 0.65141556 0.66191173 0.30957862 2 44 Zn 0.31698751 0.16600080 0.30946028 2 45 Zn 0.33261482 0.67030868 0.30734144 2 46 Zn 0.98564743 0.17102311 0.30953370 2 47 Zn 0.97118665 0.67215534 0.30674665 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 0.16411529 0.58700092 0.39675690 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 -6.2919 D Electric field for dipole correction = 0.000000 -0.000000 0.001739 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117980.2128 -117980.2790 -117980.3634 0.0509 -4.9339 Dipole moment in unit cell = -0.0000 0.0000 -4.2488 D Electric field for dipole correction = 0.000000 -0.000000 0.001174 Ry/Bohr/e siesta: 2 -117981.1247 -117980.1736 -117980.2566 0.2940 -4.9078 Dipole moment in unit cell = -0.0000 0.0000 -6.2131 D Electric field for dipole correction = 0.000000 -0.000000 0.001717 Ry/Bohr/e siesta: 3 -117980.2093 -117980.2746 -117980.3434 0.0465 -4.9402 Dipole moment in unit cell = -0.0000 0.0000 -6.1838 D Electric field for dipole correction = 0.000000 -0.000000 0.001709 Ry/Bohr/e siesta: 4 -117980.2090 -117980.2718 -117980.3554 0.0439 -4.9417 Dipole moment in unit cell = -0.0000 0.0000 -6.1786 D Electric field for dipole correction = 0.000000 -0.000000 0.001708 Ry/Bohr/e siesta: 5 -117980.2069 -117980.2586 -117980.3425 0.0354 -4.9391 Dipole moment in unit cell = -0.0000 0.0000 -6.1410 D Electric field for dipole correction = 0.000000 -0.000000 0.001697 Ry/Bohr/e siesta: 6 -117980.2093 -117980.2257 -117980.3093 0.0250 -4.9357 Dipole moment in unit cell = -0.0000 0.0000 -6.0690 D Electric field for dipole correction = 0.000000 -0.000000 0.001677 Ry/Bohr/e siesta: 7 -117980.2082 -117980.2125 -117980.2962 0.0173 -4.9420 Dipole moment in unit cell = -0.0000 0.0000 -6.0570 D Electric field for dipole correction = 0.000000 -0.000000 0.001674 Ry/Bohr/e siesta: 8 -117980.2072 -117980.2091 -117980.2944 0.0090 -4.9437 Dipole moment in unit cell = -0.0000 0.0000 -6.1381 D Electric field for dipole correction = 0.000000 -0.000000 0.001697 Ry/Bohr/e siesta: 9 -117980.2059 -117980.2028 -117980.2883 0.0079 -4.9380 Dipole moment in unit cell = -0.0000 0.0000 -6.1388 D Electric field for dipole correction = 0.000000 -0.000000 0.001697 Ry/Bohr/e siesta: 10 -117980.2057 -117980.2015 -117980.2856 0.0157 -4.9384 Dipole moment in unit cell = -0.0000 0.0000 -6.1642 D Electric field for dipole correction = 0.000000 -0.000000 0.001704 Ry/Bohr/e siesta: 11 -117980.2046 -117980.2001 -117980.2841 0.0058 -4.9373 Dipole moment in unit cell = -0.0000 0.0000 -6.1614 D Electric field for dipole correction = 0.000000 -0.000000 0.001703 Ry/Bohr/e siesta: 12 -117980.2043 -117980.2001 -117980.2841 0.0044 -4.9379 Dipole moment in unit cell = -0.0000 0.0000 -6.1766 D Electric field for dipole correction = 0.000000 -0.000000 0.001707 Ry/Bohr/e siesta: 13 -117980.2035 -117980.1995 -117980.2837 0.0054 -4.9393 Dipole moment in unit cell = -0.0000 0.0000 -6.1875 D Electric field for dipole correction = 0.000000 -0.000000 0.001710 Ry/Bohr/e siesta: 14 -117980.2037 -117980.1994 -117980.2836 0.0028 -4.9388 Dipole moment in unit cell = -0.0000 0.0000 -6.1718 D Electric field for dipole correction = 0.000000 -0.000000 0.001706 Ry/Bohr/e siesta: 15 -117980.2035 -117980.1999 -117980.2838 0.0012 -4.9410 Dipole moment in unit cell = -0.0000 0.0000 -6.1643 D Electric field for dipole correction = 0.000000 -0.000000 0.001704 Ry/Bohr/e siesta: 16 -117980.2035 -117980.2004 -117980.2845 0.0017 -4.9417 Dipole moment in unit cell = -0.0000 0.0000 -6.1655 D Electric field for dipole correction = 0.000000 -0.000000 0.001704 Ry/Bohr/e siesta: 17 -117980.2034 -117980.2008 -117980.2850 0.0013 -4.9416 Dipole moment in unit cell = -0.0000 0.0000 -6.1689 D Electric field for dipole correction = 0.000000 -0.000000 0.001705 Ry/Bohr/e siesta: 18 -117980.2034 -117980.2015 -117980.2857 0.0008 -4.9412 Dipole moment in unit cell = -0.0000 0.0000 -6.1679 D Electric field for dipole correction = 0.000000 -0.000000 0.001705 Ry/Bohr/e siesta: 19 -117980.2034 -117980.2015 -117980.2857 0.0007 -4.9410 Dipole moment in unit cell = -0.0000 0.0000 -6.1662 D Electric field for dipole correction = 0.000000 -0.000000 0.001704 Ry/Bohr/e siesta: 20 -117980.2034 -117980.2015 -117980.2857 0.0006 -4.9410 Dipole moment in unit cell = -0.0000 0.0000 -6.1671 D Electric field for dipole correction = 0.000000 -0.000000 0.001705 Ry/Bohr/e siesta: 21 -117980.2034 -117980.2014 -117980.2856 0.0005 -4.9409 Dipole moment in unit cell = -0.0000 0.0000 -6.1674 D Electric field for dipole correction = 0.000000 -0.000000 0.001705 Ry/Bohr/e siesta: E_KS(eV) = -117980.2014 siesta: Atomic forces (eV/Ang): 1 -0.051204 -0.144929 -0.043214 2 -0.135140 -0.050851 -0.066635 3 -0.023551 -0.080375 -0.016647 4 0.539010 -0.407267 0.161617 5 0.080352 -0.090624 -0.024504 6 -0.139603 0.206977 0.074267 7 -0.114872 -0.015898 -0.001301 8 0.079672 0.087964 -0.062750 9 0.023500 0.489492 0.099729 10 0.016040 -0.335564 -0.137373 11 -0.043964 -0.103120 -0.018759 12 0.067561 -0.115255 0.091592 13 0.141466 -0.074307 -0.086249 14 -0.083990 0.063796 -0.064273 15 -0.107846 -0.075170 -0.095999 16 0.069899 -0.010658 0.026082 17 0.155732 0.090825 -0.127674 18 0.001464 0.634416 -0.029445 19 0.038444 0.035161 -0.033255 20 -0.004032 -0.165171 -0.057407 21 -0.021149 0.053635 -0.214896 22 -0.489301 -0.032291 0.768324 23 -0.091629 -0.058231 -0.102008 24 0.246157 -0.141581 -0.160777 25 0.050072 -0.070064 0.125702 26 -0.011779 0.013212 -0.000514 27 0.125090 -0.035335 0.097157 28 -0.010982 0.202700 0.038165 29 -0.056225 0.005023 -0.063400 30 0.025215 0.117463 0.087563 31 -0.025439 0.001098 0.025016 32 0.096588 0.019224 0.084751 33 -0.069122 0.108165 0.051810 34 0.163990 0.047633 -0.568470 35 0.087886 0.048673 0.103158 36 -0.021581 0.031693 0.055889 37 -0.039193 -0.024335 -0.022594 38 0.008736 0.012309 -0.008691 39 0.055976 -0.091008 -0.098696 40 -0.175351 0.008289 -0.004072 41 -0.176201 -0.071713 -0.122566 42 0.104748 0.057086 0.061695 43 0.034542 -0.037014 0.105181 44 0.083076 0.059426 -0.027612 45 0.074435 -0.067349 -0.011417 46 -0.110812 0.090429 -0.047567 47 -0.075570 -0.215634 0.031921 48 0.005872 0.016397 -0.089896 49 0.062874 0.080130 0.659696 50 0.071138 -0.134700 0.610043 51 -0.007298 -0.251412 -0.475704 52 0.015527 -0.116579 0.500322 53 -0.054160 0.061090 0.695533 54 -0.073669 -0.108404 0.486361 55 -0.014159 0.027890 0.402355 56 0.026648 -0.087802 0.796542 57 0.051285 0.150871 0.573276 58 -0.212761 0.133999 -0.316978 59 -0.043861 0.085512 0.622427 60 0.201481 0.136605 -0.040237 61 -0.023285 0.002466 0.191808 62 -0.087232 -0.062181 -0.054748 63 0.022608 0.050886 0.136380 64 0.044234 -0.068496 -0.026165 65 0.009677 0.050399 0.136257 66 0.051455 0.004745 0.276392 67 0.101892 -0.069979 -0.125479 68 0.022081 0.040776 -0.150862 69 -0.069495 -0.081137 -0.144872 70 -0.058869 0.117506 -0.142922 71 -0.025658 -0.055744 0.015643 72 0.041584 0.048760 0.007336 73 0.008499 0.002309 -0.062577 74 0.011144 0.014855 -0.026394 75 -0.004427 -0.003945 -0.052439 76 -0.000421 0.016571 -0.037037 77 -0.000024 -0.006000 -0.045158 78 -0.005599 0.014226 0.027366 79 -0.005966 0.014280 -0.014329 80 -0.009328 -0.008614 0.003767 81 0.002906 0.017821 -0.012160 82 0.014431 -0.015620 0.002013 83 0.006250 0.010042 -0.013910 84 -0.003258 -0.012971 0.005107 85 -0.004384 0.034982 0.104217 86 -0.013420 0.044443 0.073940 87 0.001376 0.042518 0.111277 88 0.014797 0.040807 0.088054 89 0.000856 0.034326 0.115024 90 -0.004502 0.034735 0.099237 91 0.002449 -0.038936 -0.101756 92 -0.000400 -0.012047 -0.105884 93 -0.004522 -0.026799 -0.097523 94 -0.001699 -0.010433 -0.094700 95 0.001137 -0.024929 -0.095102 96 0.001549 -0.006367 -0.097640 97 -0.001120 0.022058 0.150977 98 -0.002720 0.019830 0.158790 99 0.001297 0.023543 0.151825 100 0.003053 0.020162 0.159487 101 0.000305 0.021279 0.149301 102 0.001269 0.020864 0.154582 103 0.003610 -0.014668 0.012018 104 0.003081 -0.020217 0.012768 105 -0.002262 -0.015114 0.009195 106 -0.001615 -0.019652 0.010394 107 -0.000963 -0.011446 0.015994 108 -0.000257 -0.018247 0.014505 109 0.000779 -0.170102 -0.167315 110 0.002129 -0.171272 -0.169555 111 0.000234 -0.169435 -0.168000 112 0.000194 -0.169326 -0.173034 113 -0.002095 -0.168595 -0.167952 114 -0.003262 -0.171093 -0.170368 115 -0.002063 0.067960 -0.202446 116 -0.001826 0.072318 -0.203636 117 -0.000862 0.068302 -0.200287 118 -0.000957 0.069240 -0.203330 119 0.002611 0.065608 -0.202795 120 0.000910 0.071739 -0.203061 121 -0.000447 0.067271 -0.342515 122 -0.000728 0.066757 -0.339046 123 0.000427 0.068255 -0.336792 124 0.000935 0.067567 -0.335726 125 -0.000109 0.067158 -0.349821 126 0.000041 0.065033 -0.350071 127 -0.000044 -0.030037 -0.205461 128 -0.000127 -0.030603 -0.207721 129 0.000057 -0.030864 -0.210384 130 0.000121 -0.031041 -0.209957 131 -0.000001 -0.028749 -0.197105 132 -0.000067 -0.028941 -0.196161 133 -0.305584 0.039528 -0.344924 ---------------------------------------- Tot 0.050416 -0.217133 -0.770876 ---------------------------------------- Max 0.796542 Res 0.156580 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.768324 constrained Stress-tensor-Voigt (kbar): -17.19 -17.27 -7.76 0.02 -0.35 0.26 (Free)E + p*V (eV/cell) -117933.7221 Target enthalpy (eV/cell) -117980.2857 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 1.850 -0.029 1.634 1.919 1.665 -0.076 -0.146 -0.080 0.006 0.006 0.004 0.006 0.006 2 6.741 1.848 -0.027 1.642 1.891 1.648 -0.077 -0.136 -0.076 0.006 0.006 0.003 0.006 0.006 3 6.746 1.847 -0.027 1.656 1.912 1.621 -0.073 -0.139 -0.078 0.006 0.006 0.003 0.006 0.007 4 6.724 1.829 -0.023 1.752 1.670 1.726 -0.091 -0.075 -0.093 0.008 0.005 0.003 0.007 0.006 5 6.729 1.850 -0.026 1.639 1.896 1.625 -0.075 -0.135 -0.074 0.007 0.006 0.003 0.006 0.006 6 6.765 1.853 -0.031 1.631 1.915 1.660 -0.078 -0.140 -0.074 0.007 0.006 0.004 0.006 0.006 7 6.767 1.845 -0.028 1.635 1.928 1.660 -0.075 -0.147 -0.079 0.006 0.006 0.004 0.006 0.006 8 6.748 1.847 -0.027 1.647 1.906 1.638 -0.079 -0.138 -0.073 0.006 0.006 0.004 0.006 0.006 9 6.739 1.822 -0.022 1.718 1.691 1.768 -0.098 -0.081 -0.088 0.004 0.007 0.003 0.004 0.009 10 6.765 1.856 -0.031 1.671 1.910 1.628 -0.079 -0.144 -0.075 0.006 0.006 0.004 0.006 0.006 11 6.742 1.849 -0.027 1.652 1.904 1.625 -0.073 -0.138 -0.078 0.006 0.006 0.003 0.006 0.007 12 6.745 1.804 -0.014 1.734 1.703 1.744 -0.081 -0.079 -0.093 0.008 0.004 0.003 0.006 0.005 25 6.795 1.860 -0.041 1.747 1.756 1.742 -0.099 -0.108 -0.095 0.006 0.007 0.005 0.007 0.006 26 6.790 1.860 -0.040 1.743 1.755 1.742 -0.098 -0.107 -0.098 0.006 0.007 0.005 0.008 0.006 27 6.791 1.862 -0.041 1.760 1.744 1.737 -0.102 -0.106 -0.095 0.007 0.007 0.006 0.007 0.006 28 6.789 1.861 -0.041 1.745 1.738 1.756 -0.097 -0.104 -0.102 0.006 0.007 0.006 0.008 0.006 29 6.793 1.860 -0.041 1.764 1.741 1.739 -0.102 -0.105 -0.095 0.006 0.007 0.006 0.007 0.006 30 6.787 1.861 -0.040 1.747 1.735 1.752 -0.096 -0.103 -0.100 0.006 0.007 0.006 0.007 0.006 31 6.794 1.861 -0.041 1.749 1.751 1.746 -0.099 -0.108 -0.098 0.006 0.008 0.005 0.007 0.006 32 6.788 1.861 -0.041 1.744 1.740 1.750 -0.098 -0.104 -0.097 0.006 0.007 0.006 0.007 0.006 33 6.781 1.860 -0.038 1.735 1.752 1.739 -0.095 -0.106 -0.097 0.006 0.007 0.005 0.007 0.006 34 6.814 1.888 -0.057 1.797 1.667 1.782 -0.115 -0.076 -0.113 0.007 0.010 0.008 0.009 0.007 35 6.796 1.860 -0.041 1.743 1.759 1.747 -0.098 -0.108 -0.099 0.006 0.008 0.005 0.007 0.006 36 6.780 1.863 -0.040 1.749 1.735 1.740 -0.098 -0.103 -0.099 0.006 0.007 0.006 0.007 0.006 49 6.811 1.855 -0.040 1.759 1.751 1.761 -0.102 -0.104 -0.102 0.007 0.007 0.006 0.007 0.006 50 6.809 1.855 -0.040 1.762 1.751 1.755 -0.102 -0.105 -0.101 0.007 0.007 0.006 0.007 0.006 51 6.834 1.857 -0.046 1.779 1.758 1.769 -0.109 -0.103 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.815 1.855 -0.041 1.768 1.749 1.760 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.808 1.855 -0.040 1.757 1.752 1.758 -0.101 -0.105 -0.102 0.007 0.007 0.006 0.007 0.006 54 6.814 1.855 -0.041 1.766 1.750 1.761 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.815 1.856 -0.041 1.760 1.757 1.761 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.808 1.856 -0.041 1.758 1.753 1.757 -0.101 -0.107 -0.101 0.007 0.007 0.006 0.007 0.007 57 6.810 1.856 -0.041 1.757 1.754 1.760 -0.101 -0.107 -0.102 0.006 0.008 0.006 0.008 0.007 58 6.834 1.857 -0.045 1.771 1.760 1.776 -0.107 -0.106 -0.108 0.007 0.008 0.006 0.008 0.007 59 6.810 1.856 -0.041 1.757 1.755 1.759 -0.101 -0.108 -0.101 0.007 0.008 0.006 0.008 0.007 60 6.829 1.857 -0.044 1.766 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 1.765 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.770 1.765 1.766 -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 6.830 1.855 -0.043 1.770 1.766 1.766 -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 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.830 1.854 -0.043 1.772 1.763 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 1.765 1.749 1.767 -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 1.749 1.767 -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 1.749 1.767 -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 1.749 1.767 -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 6.816 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 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 1.773 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 11.151 0.343 0.235 1.961 1.977 1.965 1.977 1.952 0.010 0.008 0.010 0.008 0.010 0.230 0.233 0.231 14 11.142 0.327 0.246 1.960 1.974 1.963 1.975 1.949 0.010 0.008 0.011 0.009 0.010 0.227 0.238 0.234 15 11.164 0.359 0.229 1.964 1.976 1.970 1.982 1.962 0.009 0.008 0.009 0.006 0.008 0.237 0.233 0.212 16 11.165 0.362 0.229 1.961 1.981 1.970 1.974 1.968 0.008 0.006 0.009 0.008 0.009 0.208 0.233 0.239 17 11.155 0.354 0.229 1.965 1.975 1.969 1.980 1.962 0.009 0.009 0.009 0.006 0.009 0.232 0.233 0.213 18 11.157 0.354 0.227 1.958 1.978 1.970 1.976 1.970 0.008 0.007 0.009 0.008 0.009 0.214 0.235 0.234 19 11.135 0.330 0.243 1.950 1.974 1.962 1.974 1.957 0.011 0.009 0.011 0.009 0.011 0.231 0.234 0.228 20 11.162 0.355 0.230 1.970 1.978 1.972 1.977 1.959 0.008 0.007 0.009 0.007 0.008 0.226 0.236 0.219 21 11.145 0.336 0.241 1.941 1.974 1.965 1.977 1.966 0.010 0.009 0.011 0.008 0.011 0.234 0.237 0.225 22 11.192 0.326 0.347 1.981 1.977 1.942 1.968 1.983 0.005 0.010 0.007 0.009 0.005 0.220 0.206 0.207 23 11.143 0.335 0.240 1.952 1.975 1.964 1.974 1.959 0.011 0.009 0.011 0.009 0.011 0.231 0.234 0.229 24 11.179 0.369 0.228 1.969 1.979 1.972 1.978 1.961 0.008 0.007 0.009 0.006 0.008 0.231 0.235 0.218 37 11.204 0.397 0.206 1.975 1.979 1.974 1.978 1.974 0.006 0.005 0.007 0.006 0.006 0.229 0.226 0.236 38 11.198 0.391 0.208 1.975 1.979 1.974 1.979 1.973 0.006 0.005 0.008 0.005 0.006 0.235 0.224 0.228 39 11.176 0.295 0.274 1.978 1.978 1.970 1.977 1.973 0.005 0.003 0.006 0.006 0.006 0.225 0.241 0.239 40 11.199 0.393 0.207 1.974 1.978 1.973 1.978 1.974 0.006 0.006 0.008 0.006 0.006 0.236 0.225 0.228 41 11.199 0.390 0.210 1.975 1.979 1.974 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.230 0.224 0.235 42 11.195 0.382 0.213 1.975 1.979 1.973 1.979 1.974 0.006 0.006 0.008 0.006 0.006 0.235 0.225 0.230 43 11.182 0.371 0.217 1.974 1.978 1.972 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.230 0.222 0.233 44 11.217 0.404 0.204 1.977 1.979 1.975 1.978 1.973 0.006 0.006 0.008 0.006 0.006 0.234 0.227 0.236 45 11.202 0.390 0.209 1.973 1.978 1.974 1.978 1.976 0.006 0.006 0.008 0.006 0.006 0.231 0.224 0.237 46 11.175 0.329 0.247 1.975 1.977 1.972 1.977 1.976 0.006 0.006 0.007 0.005 0.005 0.232 0.232 0.229 47 11.203 0.396 0.206 1.973 1.978 1.974 1.979 1.977 0.006 0.006 0.008 0.005 0.006 0.229 0.224 0.236 48 11.183 0.288 0.282 1.976 1.977 1.970 1.977 1.976 0.006 0.005 0.006 0.005 0.005 0.236 0.245 0.230 61 11.167 0.330 0.237 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.227 0.232 62 11.176 0.329 0.240 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.233 0.233 0.233 63 11.167 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 64 11.177 0.330 0.239 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.233 0.232 0.233 65 11.169 0.332 0.236 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.228 0.233 66 11.139 0.306 0.246 1.976 1.979 1.975 1.980 1.975 0.005 0.005 0.007 0.005 0.005 0.228 0.217 0.229 67 11.179 0.343 0.231 1.976 1.980 1.973 1.979 1.975 0.006 0.005 0.006 0.005 0.006 0.232 0.231 0.230 68 11.179 0.344 0.231 1.976 1.980 1.973 1.979 1.976 0.006 0.005 0.006 0.005 0.006 0.231 0.231 0.231 69 11.180 0.344 0.231 1.976 1.980 1.973 1.979 1.976 0.006 0.005 0.006 0.005 0.006 0.233 0.231 0.230 70 11.179 0.343 0.231 1.975 1.980 1.973 1.979 1.976 0.006 0.005 0.006 0.005 0.006 0.230 0.231 0.232 71 11.173 0.346 0.228 1.976 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.232 0.228 0.229 72 11.175 0.348 0.227 1.976 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.230 0.228 0.231 85 11.170 0.321 0.244 1.974 1.981 1.973 1.981 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.169 0.320 0.245 1.975 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 1.974 1.981 1.973 1.981 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 1.981 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 0.233 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 0.229 92 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 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 0.372 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 95 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 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 0.201 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 2.013 0.590 0.031 0.216 0.213 0.219 0.098 0.086 0.101 0.105 0.079 0.075 0.090 0.111 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1360 MB siesta: ============================== Begin CG move = 41 ============================== outcoor: Atomic coordinates (fractional): 0.48496072 0.42198409 0.37904277 1 1 O 0.48428922 0.91907496 0.37649248 1 2 O 0.98849903 0.16970101 0.37652551 1 3 O 1.01267367 0.65766014 0.38196165 1 4 O 0.65134512 0.16975433 0.37583303 1 5 O 0.65478297 0.67348365 0.38023825 1 6 O 0.81955237 0.42176196 0.37882713 1 7 O 0.82091159 0.91885761 0.37624179 1 8 O 0.15250358 0.44377377 0.38136717 1 9 O 0.15592805 0.91649855 0.38058565 1 10 O 0.31516757 0.17071434 0.37647885 1 11 O 0.30768168 0.65987711 0.38439377 1 12 O 0.65125020 0.33860361 0.36787894 2 13 Zn 0.65205092 0.83762418 0.36752882 2 14 Zn 0.98406973 0.33689917 0.36954116 2 15 Zn 0.99052197 0.83806443 0.36931721 2 16 Zn 0.32011539 0.33782622 0.36906593 2 17 Zn 0.31824221 0.82980862 0.36937828 2 18 Zn 0.48312494 0.08677838 0.36660695 2 19 Zn 0.49217670 0.58789545 0.36955518 2 20 Zn 0.15198895 0.07915325 0.36774358 2 21 Zn 0.12034013 0.57739069 0.34988594 2 22 Zn 0.81950580 0.08734957 0.36605402 2 23 Zn 0.81553751 0.58766007 0.36973319 2 24 Zn 0.65144182 0.33161698 0.32357232 1 25 O 0.65104202 0.82863235 0.32367989 1 26 O 0.98709457 0.33673210 0.32540439 1 27 O 0.98737707 0.82749930 0.32569503 1 28 O 0.31639175 0.33336184 0.32531802 1 29 O 0.31686085 0.82765462 0.32545447 1 30 O 0.48400045 0.08120987 0.32270161 1 31 O 0.48382629 0.58298506 0.32519815 1 32 O 0.15063901 0.08039657 0.32323346 1 33 O 0.15235471 0.58299471 0.31260823 1 34 O 0.81879243 0.08243175 0.32231567 1 35 O 0.82295209 0.58370486 0.32551043 1 36 O 0.81823861 0.41481783 0.31067219 2 37 Zn 0.81867075 0.91281615 0.31091384 2 38 Zn 0.15247740 0.40264279 0.30764002 2 39 Zn 0.15205990 0.91274351 0.30994663 2 40 Zn 0.48423773 0.41414234 0.31065640 2 41 Zn 0.48365027 0.91266023 0.31003118 2 42 Zn 0.65070389 0.16434622 0.30893492 2 43 Zn 0.65153934 0.66200041 0.30952656 2 44 Zn 0.31715401 0.16561972 0.30953222 2 45 Zn 0.33144369 0.67071021 0.30736581 2 46 Zn 0.98537220 0.16925599 0.30948145 2 47 Zn 0.97190077 0.67241071 0.30685301 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 0.16304829 0.58822783 0.39729326 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 -5.8486 D Electric field for dipole correction = 0.000000 -0.000000 0.001617 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117980.2476 -117980.1633 -117980.2475 0.0622 -4.9555 Dipole moment in unit cell = -0.0000 0.0000 -15.5008 D Electric field for dipole correction = 0.000000 -0.000000 0.004284 Ry/Bohr/e siesta: 2 -117984.5612 -117979.7384 -117979.8275 1.6503 -3.4030 Dipole moment in unit cell = -0.0000 0.0000 -6.1345 D Electric field for dipole correction = 0.000000 -0.000000 0.001696 Ry/Bohr/e siesta: 3 -117980.2432 -117980.1614 -117980.2288 0.0650 -4.9301 Dipole moment in unit cell = -0.0000 0.0000 -6.1498 D Electric field for dipole correction = 0.000000 -0.000000 0.001700 Ry/Bohr/e siesta: 4 -117980.2430 -117980.1618 -117980.2454 0.0644 -4.9289 Dipole moment in unit cell = -0.0000 0.0000 -6.1705 D Electric field for dipole correction = 0.000000 -0.000000 0.001706 Ry/Bohr/e siesta: 5 -117980.2400 -117980.1675 -117980.2509 0.0565 -4.9300 Dipole moment in unit cell = -0.0000 0.0000 -6.0876 D Electric field for dipole correction = 0.000000 -0.000000 0.001683 Ry/Bohr/e siesta: 6 -117980.2382 -117980.1750 -117980.2588 0.0466 -4.9404 Dipole moment in unit cell = -0.0000 0.0000 -6.3277 D Electric field for dipole correction = 0.000000 -0.000000 0.001749 Ry/Bohr/e siesta: 7 -117980.2416 -117980.1929 -117980.2786 0.0223 -4.9230 Dipole moment in unit cell = -0.0000 0.0000 -6.3332 D Electric field for dipole correction = 0.000000 -0.000000 0.001751 Ry/Bohr/e siesta: 8 -117980.2424 -117980.2014 -117980.2833 0.0218 -4.9240 Dipole moment in unit cell = -0.0000 0.0000 -6.2828 D Electric field for dipole correction = 0.000000 -0.000000 0.001737 Ry/Bohr/e siesta: 9 -117980.2406 -117980.2085 -117980.2900 0.0184 -4.9293 Dipole moment in unit cell = -0.0000 0.0000 -6.2526 D Electric field for dipole correction = 0.000000 -0.000000 0.001728 Ry/Bohr/e siesta: 10 -117980.2389 -117980.2125 -117980.2949 0.0068 -4.9318 Dipole moment in unit cell = -0.0000 0.0000 -6.1796 D Electric field for dipole correction = 0.000000 -0.000000 0.001708 Ry/Bohr/e siesta: 11 -117980.2375 -117980.2166 -117980.2999 0.0064 -4.9386 Dipole moment in unit cell = -0.0000 0.0000 -6.1691 D Electric field for dipole correction = 0.000000 -0.000000 0.001705 Ry/Bohr/e siesta: 12 -117980.2375 -117980.2174 -117980.3014 0.0038 -4.9396 Dipole moment in unit cell = -0.0000 0.0000 -6.1150 D Electric field for dipole correction = 0.000000 -0.000000 0.001690 Ry/Bohr/e siesta: 13 -117980.2368 -117980.2221 -117980.3061 0.0090 -4.9430 Dipole moment in unit cell = -0.0000 0.0000 -6.1242 D Electric field for dipole correction = 0.000000 -0.000000 0.001693 Ry/Bohr/e siesta: 14 -117980.2369 -117980.2227 -117980.3072 0.0089 -4.9415 Dipole moment in unit cell = -0.0000 0.0000 -6.1237 D Electric field for dipole correction = 0.000000 -0.000000 0.001693 Ry/Bohr/e siesta: 15 -117980.2367 -117980.2253 -117980.3096 0.0017 -4.9394 Dipole moment in unit cell = -0.0000 0.0000 -6.1242 D Electric field for dipole correction = 0.000000 -0.000000 0.001693 Ry/Bohr/e siesta: 16 -117980.2367 -117980.2256 -117980.3100 0.0022 -4.9392 Dipole moment in unit cell = -0.0000 0.0000 -6.1342 D Electric field for dipole correction = 0.000000 -0.000000 0.001695 Ry/Bohr/e siesta: 17 -117980.2366 -117980.2286 -117980.3131 0.0022 -4.9377 Dipole moment in unit cell = -0.0000 0.0000 -6.1357 D Electric field for dipole correction = 0.000000 -0.000000 0.001696 Ry/Bohr/e siesta: 18 -117980.2366 -117980.2292 -117980.3135 0.0011 -4.9373 Dipole moment in unit cell = -0.0000 0.0000 -6.1340 D Electric field for dipole correction = 0.000000 -0.000000 0.001695 Ry/Bohr/e siesta: 19 -117980.2366 -117980.2306 -117980.3150 0.0015 -4.9379 Dipole moment in unit cell = -0.0000 0.0000 -6.1410 D Electric field for dipole correction = 0.000000 -0.000000 0.001697 Ry/Bohr/e siesta: 20 -117980.2365 -117980.2314 -117980.3158 0.0008 -4.9372 Dipole moment in unit cell = -0.0000 0.0000 -6.1395 D Electric field for dipole correction = 0.000000 -0.000000 0.001697 Ry/Bohr/e siesta: 21 -117980.2365 -117980.2321 -117980.3164 0.0007 -4.9376 Dipole moment in unit cell = -0.0000 0.0000 -6.1390 D Electric field for dipole correction = 0.000000 -0.000000 0.001697 Ry/Bohr/e siesta: 22 -117980.2366 -117980.2324 -117980.3167 0.0007 -4.9377 Dipole moment in unit cell = -0.0000 0.0000 -6.1404 D Electric field for dipole correction = 0.000000 -0.000000 0.001697 Ry/Bohr/e siesta: 23 -117980.2365 -117980.2327 -117980.3171 0.0005 -4.9378 Dipole moment in unit cell = -0.0000 0.0000 -6.1400 D Electric field for dipole correction = 0.000000 -0.000000 0.001697 Ry/Bohr/e siesta: E_KS(eV) = -117980.2330 siesta: Atomic forces (eV/Ang): 1 -0.062748 -0.099660 -0.016535 2 -0.114789 -0.022128 -0.055377 3 -0.066281 -0.020757 -0.028412 4 0.304180 -0.149972 0.093451 5 0.043818 -0.027041 -0.022432 6 -0.076570 0.123303 0.042927 7 -0.019406 -0.077698 -0.022321 8 0.016588 0.094677 -0.045854 9 -0.027023 0.281394 0.067926 10 0.010963 -0.139280 -0.086611 11 0.027558 -0.022348 0.004585 12 -0.020813 -0.053405 0.035886 13 0.064391 -0.060005 -0.032182 14 -0.050351 0.030754 -0.049828 15 -0.116097 -0.010478 -0.031191 16 0.040073 -0.009762 -0.026031 17 0.014099 0.025991 -0.037163 18 -0.029104 0.191164 -0.004921 19 0.050326 0.026365 -0.016732 20 -0.005943 -0.081814 -0.045992 21 -0.019809 -0.030950 -0.121072 22 -0.459483 -0.036479 0.105031 23 -0.077205 -0.021301 -0.038402 24 0.142761 -0.053743 -0.084190 25 0.018928 -0.032350 0.098706 26 -0.010961 0.003179 -0.001439 27 0.050963 0.011304 0.070527 28 0.007564 0.098057 0.002050 29 -0.007289 -0.000202 -0.047893 30 -0.001903 0.055964 0.051199 31 -0.023201 -0.006510 0.000975 32 0.059860 -0.009451 0.054283 33 -0.037769 0.049503 0.025579 34 0.041593 0.013339 -0.129374 35 0.058890 0.038217 0.050700 36 -0.024319 0.004603 0.055369 37 -0.038882 -0.023394 -0.013017 38 0.012011 0.018711 -0.046591 39 0.015153 -0.046002 -0.054765 40 -0.096125 -0.005506 -0.014597 41 -0.055768 -0.035799 -0.007356 42 0.045640 0.018469 0.040946 43 0.025923 -0.018405 0.047623 44 0.045893 0.036860 -0.000374 45 0.036657 -0.034144 -0.020701 46 -0.072517 0.055501 -0.021649 47 -0.040079 0.085426 0.044183 48 0.029346 -0.027405 -0.057188 49 0.064651 0.076228 0.682314 50 0.072564 -0.128867 0.632941 51 0.000051 -0.240282 -0.463780 52 0.010799 -0.113154 0.525765 53 -0.063119 0.055173 0.661586 54 -0.070217 -0.102216 0.479386 55 -0.014107 0.022342 0.428615 56 0.023298 -0.084109 0.780754 57 0.047995 0.133140 0.571633 58 -0.201988 0.137883 -0.273134 59 -0.041838 0.085804 0.644863 60 0.193439 0.134912 -0.035054 61 -0.030762 0.001115 0.180754 62 -0.081173 -0.064996 -0.043148 63 0.025181 0.053054 0.132420 64 0.044644 -0.051181 -0.023243 65 0.014550 0.049014 0.128403 66 0.044656 0.008735 0.270059 67 0.090272 -0.079141 -0.135963 68 0.021063 0.041091 -0.149139 69 -0.077791 -0.076244 -0.136792 70 -0.060600 0.111115 -0.144935 71 -0.005450 -0.061197 0.016492 72 0.044302 0.046599 0.003768 73 0.008898 0.002783 -0.062568 74 0.010317 0.014995 -0.028870 75 -0.004965 -0.003514 -0.052448 76 -0.001209 0.014035 -0.032943 77 0.000023 -0.005189 -0.043944 78 -0.004044 0.012700 0.026126 79 -0.004633 0.015081 -0.009988 80 -0.009016 -0.008355 0.004897 81 0.004500 0.016159 -0.011085 82 0.014645 -0.014551 0.000755 83 0.003359 0.010854 -0.012020 84 -0.003868 -0.012771 0.005358 85 -0.004970 0.034370 0.102861 86 -0.013750 0.044808 0.074985 87 0.001704 0.041078 0.110551 88 0.013263 0.041453 0.087476 89 0.001137 0.033290 0.115096 90 -0.002603 0.035491 0.098738 91 0.001448 -0.037708 -0.103072 92 -0.001266 -0.012633 -0.106389 93 -0.004246 -0.025618 -0.097380 94 -0.001174 -0.010690 -0.095011 95 0.001876 -0.025169 -0.098302 96 0.001903 -0.006211 -0.098438 97 -0.001125 0.022523 0.151613 98 -0.002372 0.019727 0.159497 99 0.001386 0.023755 0.152183 100 0.003145 0.020044 0.159443 101 0.000203 0.021650 0.149698 102 0.000836 0.020716 0.155116 103 0.003508 -0.014863 0.012475 104 0.002971 -0.020156 0.012688 105 -0.002356 -0.015082 0.010073 106 -0.001669 -0.019617 0.010526 107 -0.000709 -0.011630 0.016496 108 -0.000085 -0.018130 0.014648 109 0.000875 -0.170261 -0.167331 110 0.002194 -0.171079 -0.170001 111 0.000109 -0.169568 -0.168116 112 -0.000083 -0.169211 -0.173063 113 -0.002074 -0.168788 -0.167963 114 -0.003063 -0.170983 -0.170396 115 -0.002120 0.067842 -0.202584 116 -0.001916 0.072291 -0.203438 117 -0.000669 0.068106 -0.200466 118 -0.000823 0.069358 -0.203325 119 0.002479 0.065457 -0.203097 120 0.000867 0.071853 -0.203141 121 -0.000475 0.067333 -0.342297 122 -0.000765 0.066658 -0.338866 123 0.000404 0.068296 -0.336642 124 0.000901 0.067524 -0.335590 125 -0.000060 0.067207 -0.349661 126 0.000121 0.064967 -0.349929 127 -0.000050 -0.030068 -0.205534 128 -0.000132 -0.030630 -0.207808 129 0.000059 -0.030906 -0.210462 130 0.000110 -0.031075 -0.210039 131 -0.000001 -0.028789 -0.197184 132 -0.000054 -0.028971 -0.196246 133 -0.025644 0.000287 -0.133145 ---------------------------------------- Tot -0.359579 -0.137919 -0.421162 ---------------------------------------- Max 0.780754 Res 0.132059 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.459483 constrained Stress-tensor-Voigt (kbar): -17.33 -17.02 -7.43 0.02 -0.37 0.21 (Free)E + p*V (eV/cell) -117934.2352 Target enthalpy (eV/cell) -117980.3173 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 6.766 1.850 -0.029 1.636 1.918 1.664 -0.076 -0.145 -0.079 0.006 0.006 0.004 0.006 0.006 2 6.743 1.848 -0.027 1.640 1.894 1.649 -0.077 -0.136 -0.076 0.006 0.006 0.003 0.006 0.007 3 6.745 1.847 -0.027 1.655 1.910 1.621 -0.073 -0.139 -0.078 0.006 0.006 0.003 0.006 0.007 4 6.732 1.829 -0.024 1.759 1.670 1.732 -0.092 -0.076 -0.096 0.008 0.005 0.003 0.007 0.006 5 6.728 1.850 -0.026 1.640 1.895 1.625 -0.076 -0.135 -0.074 0.007 0.006 0.003 0.006 0.006 6 6.762 1.854 -0.031 1.629 1.914 1.661 -0.077 -0.140 -0.074 0.007 0.006 0.004 0.006 0.006 7 6.767 1.846 -0.028 1.636 1.925 1.660 -0.075 -0.146 -0.079 0.006 0.006 0.004 0.006 0.006 8 6.748 1.847 -0.027 1.646 1.905 1.639 -0.079 -0.138 -0.073 0.006 0.006 0.004 0.006 0.006 9 6.738 1.823 -0.023 1.721 1.686 1.770 -0.099 -0.081 -0.087 0.004 0.007 0.003 0.004 0.009 10 6.768 1.855 -0.031 1.673 1.911 1.630 -0.080 -0.144 -0.075 0.006 0.006 0.004 0.006 0.006 11 6.743 1.848 -0.027 1.652 1.905 1.626 -0.074 -0.138 -0.078 0.006 0.006 0.003 0.006 0.007 12 6.736 1.805 -0.013 1.735 1.697 1.737 -0.080 -0.079 -0.091 0.007 0.004 0.003 0.006 0.005 25 6.794 1.860 -0.041 1.747 1.755 1.742 -0.099 -0.108 -0.096 0.006 0.007 0.005 0.007 0.006 26 6.790 1.860 -0.040 1.744 1.755 1.742 -0.098 -0.107 -0.097 0.006 0.007 0.005 0.008 0.006 27 6.790 1.861 -0.041 1.760 1.741 1.737 -0.103 -0.105 -0.095 0.007 0.007 0.006 0.007 0.006 28 6.788 1.861 -0.040 1.746 1.736 1.754 -0.097 -0.104 -0.101 0.006 0.007 0.006 0.008 0.006 29 6.790 1.860 -0.040 1.762 1.738 1.738 -0.102 -0.104 -0.095 0.006 0.007 0.006 0.007 0.006 30 6.787 1.861 -0.040 1.748 1.734 1.751 -0.097 -0.103 -0.100 0.006 0.007 0.006 0.007 0.006 31 6.795 1.861 -0.041 1.750 1.752 1.746 -0.099 -0.108 -0.098 0.006 0.008 0.005 0.007 0.006 32 6.785 1.861 -0.040 1.744 1.738 1.748 -0.098 -0.104 -0.096 0.006 0.007 0.006 0.007 0.006 33 6.784 1.860 -0.039 1.739 1.753 1.739 -0.096 -0.106 -0.097 0.006 0.007 0.005 0.007 0.006 34 6.811 1.887 -0.056 1.796 1.666 1.783 -0.114 -0.078 -0.112 0.007 0.009 0.007 0.009 0.007 35 6.799 1.860 -0.042 1.746 1.759 1.748 -0.099 -0.109 -0.099 0.006 0.008 0.005 0.007 0.006 36 6.781 1.862 -0.040 1.748 1.735 1.743 -0.098 -0.103 -0.099 0.006 0.007 0.006 0.007 0.006 49 6.810 1.855 -0.040 1.759 1.751 1.760 -0.101 -0.104 -0.102 0.007 0.007 0.006 0.007 0.006 50 6.809 1.855 -0.040 1.762 1.751 1.755 -0.102 -0.105 -0.101 0.007 0.007 0.006 0.007 0.006 51 6.834 1.857 -0.045 1.779 1.758 1.769 -0.109 -0.103 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.814 1.855 -0.041 1.768 1.749 1.760 -0.104 -0.104 -0.102 0.007 0.008 0.006 0.007 0.006 53 6.810 1.855 -0.040 1.759 1.752 1.760 -0.101 -0.104 -0.102 0.007 0.007 0.006 0.007 0.006 54 6.815 1.855 -0.041 1.767 1.750 1.761 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.815 1.856 -0.041 1.760 1.758 1.760 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.808 1.856 -0.041 1.758 1.753 1.757 -0.101 -0.107 -0.101 0.007 0.007 0.006 0.007 0.007 57 6.811 1.856 -0.041 1.758 1.754 1.760 -0.101 -0.107 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.833 1.857 -0.045 1.770 1.760 1.776 -0.107 -0.106 -0.108 0.007 0.008 0.006 0.008 0.007 59 6.810 1.856 -0.041 1.756 1.755 1.758 -0.101 -0.108 -0.101 0.007 0.007 0.006 0.008 0.007 60 6.829 1.857 -0.044 1.766 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 1.765 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.770 1.765 1.766 -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 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.830 1.855 -0.043 1.770 1.766 1.766 -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 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.830 1.854 -0.043 1.772 1.763 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 1.765 1.749 1.767 -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 1.749 1.767 -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 1.749 1.767 -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 1.749 1.767 -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 6.816 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 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 1.772 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 1.736 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 11.150 0.341 0.236 1.961 1.977 1.965 1.977 1.952 0.010 0.008 0.010 0.008 0.010 0.230 0.233 0.232 14 11.142 0.327 0.246 1.960 1.974 1.963 1.975 1.949 0.010 0.008 0.011 0.009 0.010 0.227 0.238 0.234 15 11.168 0.365 0.226 1.965 1.976 1.970 1.982 1.963 0.009 0.008 0.009 0.006 0.008 0.237 0.233 0.212 16 11.165 0.361 0.230 1.960 1.981 1.970 1.974 1.967 0.008 0.006 0.009 0.008 0.009 0.208 0.233 0.239 17 11.156 0.360 0.227 1.965 1.976 1.969 1.981 1.962 0.009 0.008 0.009 0.006 0.009 0.232 0.232 0.213 18 11.157 0.353 0.228 1.959 1.978 1.970 1.975 1.969 0.008 0.007 0.009 0.008 0.009 0.214 0.235 0.235 19 11.135 0.329 0.243 1.950 1.974 1.962 1.974 1.956 0.011 0.009 0.011 0.009 0.011 0.231 0.234 0.229 20 11.165 0.359 0.228 1.970 1.978 1.972 1.977 1.960 0.008 0.007 0.009 0.007 0.008 0.226 0.236 0.220 21 11.144 0.334 0.242 1.941 1.974 1.965 1.977 1.966 0.010 0.009 0.011 0.008 0.011 0.233 0.236 0.226 22 11.194 0.336 0.337 1.982 1.977 1.942 1.970 1.983 0.005 0.010 0.007 0.009 0.005 0.219 0.207 0.205 23 11.142 0.332 0.242 1.952 1.974 1.964 1.973 1.959 0.011 0.009 0.011 0.009 0.011 0.231 0.234 0.230 24 11.179 0.369 0.227 1.970 1.979 1.972 1.978 1.961 0.008 0.007 0.009 0.006 0.008 0.231 0.236 0.218 37 11.207 0.402 0.203 1.975 1.979 1.974 1.978 1.974 0.006 0.005 0.007 0.006 0.006 0.229 0.225 0.236 38 11.197 0.389 0.210 1.975 1.979 1.974 1.979 1.973 0.006 0.005 0.008 0.005 0.006 0.235 0.224 0.229 39 11.177 0.300 0.271 1.978 1.978 1.970 1.977 1.973 0.005 0.004 0.006 0.006 0.006 0.225 0.240 0.239 40 11.200 0.394 0.207 1.974 1.978 1.973 1.978 1.975 0.006 0.006 0.008 0.006 0.006 0.236 0.225 0.228 41 11.201 0.394 0.207 1.975 1.979 1.974 1.978 1.974 0.006 0.005 0.007 0.006 0.006 0.230 0.225 0.235 42 11.193 0.380 0.214 1.975 1.979 1.973 1.979 1.974 0.006 0.006 0.008 0.006 0.006 0.235 0.225 0.230 43 11.182 0.371 0.217 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.230 0.222 0.232 44 11.216 0.404 0.204 1.977 1.979 1.975 1.978 1.973 0.006 0.006 0.008 0.006 0.006 0.234 0.226 0.236 45 11.202 0.392 0.208 1.973 1.979 1.974 1.978 1.976 0.006 0.006 0.008 0.006 0.006 0.231 0.223 0.236 46 11.177 0.332 0.245 1.975 1.977 1.972 1.978 1.976 0.006 0.006 0.007 0.005 0.005 0.232 0.232 0.229 47 11.200 0.392 0.207 1.973 1.978 1.974 1.979 1.977 0.006 0.006 0.008 0.006 0.006 0.229 0.224 0.236 48 11.183 0.295 0.276 1.976 1.977 1.970 1.977 1.976 0.005 0.005 0.006 0.005 0.005 0.235 0.244 0.230 61 11.168 0.330 0.237 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.227 0.233 62 11.176 0.329 0.240 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.233 0.232 0.232 63 11.168 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 0.228 0.233 64 11.176 0.330 0.239 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.233 0.232 0.233 65 11.170 0.332 0.236 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 11.139 0.306 0.246 1.976 1.979 1.975 1.980 1.975 0.005 0.005 0.007 0.005 0.005 0.228 0.217 0.229 67 11.179 0.343 0.231 1.976 1.980 1.973 1.979 1.975 0.006 0.005 0.006 0.005 0.006 0.232 0.231 0.230 68 11.178 0.344 0.231 1.976 1.980 1.973 1.979 1.976 0.006 0.005 0.006 0.005 0.006 0.231 0.231 0.231 69 11.179 0.344 0.231 1.976 1.980 1.973 1.979 1.976 0.006 0.005 0.006 0.005 0.006 0.233 0.231 0.230 70 11.179 0.344 0.231 1.975 1.980 1.973 1.979 1.976 0.006 0.005 0.006 0.005 0.006 0.230 0.231 0.232 71 11.173 0.345 0.228 1.976 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.232 0.228 0.229 72 11.175 0.348 0.227 1.976 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.230 0.228 0.231 85 11.170 0.321 0.244 1.974 1.981 1.973 1.981 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.169 0.320 0.245 1.975 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 1.974 1.981 1.973 1.981 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 1.981 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 0.233 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 0.372 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 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 0.372 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 95 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 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 0.201 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 2.009 0.585 0.031 0.218 0.208 0.220 0.097 0.088 0.101 0.105 0.078 0.076 0.090 0.111 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 14. Mean atomic displacement = 0.0180 * Maximum dynamic memory allocated = 1363 MB siesta: ============================== Begin CG move = 42 ============================== outcoor: Atomic coordinates (fractional): 0.48335962 0.42173736 0.37901007 1 1 O 0.48296295 0.91869379 0.37627681 1 2 O 0.98781289 0.17000096 0.37636252 1 3 O 1.01459826 0.65810185 0.38156166 1 4 O 0.65115426 0.17013266 0.37583667 1 5 O 0.65392304 0.67393060 0.38030883 1 6 O 0.81946632 0.42127429 0.37892862 1 7 O 0.82038669 0.91969895 0.37624595 1 8 O 0.15165391 0.44430190 0.38096434 1 9 O 0.15581215 0.91683161 0.38056240 1 10 O 0.31593612 0.17105803 0.37662296 1 11 O 0.30768892 0.65981800 0.38443349 1 12 O 0.65100822 0.33866055 0.36802680 2 13 Zn 0.65164251 0.83762510 0.36747619 2 14 Zn 0.98296657 0.33712246 0.36958926 2 15 Zn 0.99043621 0.83859911 0.36905267 2 16 Zn 0.31920379 0.33780594 0.36863563 2 17 Zn 0.31735565 0.82943724 0.36943830 2 18 Zn 0.48343867 0.08683455 0.36659272 2 19 Zn 0.49165168 0.58772433 0.36952068 2 20 Zn 0.15207566 0.07924075 0.36771807 2 21 Zn 0.11335499 0.57711187 0.34931270 2 22 Zn 0.81871760 0.08750828 0.36613419 2 23 Zn 0.81553577 0.58745144 0.36975319 2 24 Zn 0.65157096 0.33156755 0.32375081 1 25 O 0.65102928 0.82857293 0.32365868 1 26 O 0.98679452 0.33784055 0.32548096 1 27 O 0.98759120 0.82743812 0.32554822 1 28 O 0.31661588 0.33341817 0.32509746 1 29 O 0.31655800 0.82715495 0.32551260 1 30 O 0.48374446 0.08114731 0.32261067 1 31 O 0.48430018 0.58276482 0.32532730 1 32 O 0.15048488 0.08052102 0.32318479 1 33 O 0.15278000 0.58296370 0.31225325 1 34 O 0.81927953 0.08295127 0.32226309 1 35 O 0.82273177 0.58327450 0.32564210 1 36 O 0.81760487 0.41479500 0.31055112 2 37 Zn 0.81879678 0.91307441 0.31078185 2 38 Zn 0.15240299 0.40245309 0.30756884 2 39 Zn 0.15193073 0.91260569 0.30987133 2 40 Zn 0.48451358 0.41430550 0.31087687 2 41 Zn 0.48351525 0.91256211 0.31011879 2 42 Zn 0.65078584 0.16443509 0.30891862 2 43 Zn 0.65173104 0.66213152 0.30957111 2 44 Zn 0.31724862 0.16575691 0.30944276 2 45 Zn 0.33198482 0.67067575 0.30731627 2 46 Zn 0.98534939 0.17126661 0.30958474 2 47 Zn 0.97147397 0.67203524 0.30668581 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 0.16380451 0.58716791 0.39665417 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 -6.8059 D Electric field for dipole correction = 0.000000 -0.000000 0.001881 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117980.2951 -117980.3874 -117980.4717 0.0565 -4.9200 Dipole moment in unit cell = 0.0000 -0.0000 2.9293 D Electric field for dipole correction = -0.000000 0.000000 -0.000810 Ry/Bohr/e siesta: 2 -117990.9595 -117979.8444 -117979.9247 0.9378 -4.0262 Dipole moment in unit cell = -0.0000 0.0000 -6.4876 D Electric field for dipole correction = 0.000000 -0.000000 0.001793 Ry/Bohr/e siesta: 3 -117980.2737 -117980.3839 -117980.4465 0.0325 -4.9538 Dipole moment in unit cell = -0.0000 0.0000 -6.3419 D Electric field for dipole correction = 0.000000 -0.000000 0.001753 Ry/Bohr/e siesta: 4 -117980.2711 -117980.3809 -117980.4634 0.0308 -4.9650 Dipole moment in unit cell = -0.0000 0.0000 -6.3870 D Electric field for dipole correction = 0.000000 -0.000000 0.001765 Ry/Bohr/e siesta: 5 -117980.2708 -117980.3804 -117980.4657 0.0307 -4.9609 Dipole moment in unit cell = -0.0000 0.0000 -6.2515 D Electric field for dipole correction = 0.000000 -0.000000 0.001728 Ry/Bohr/e siesta: 6 -117980.2671 -117980.3566 -117980.4408 0.0214 -4.9578 Dipole moment in unit cell = -0.0000 0.0000 -6.2202 D Electric field for dipole correction = 0.000000 -0.000000 0.001719 Ry/Bohr/e siesta: 7 -117980.2673 -117980.3294 -117980.4148 0.0219 -4.9458 Dipole moment in unit cell = -0.0000 0.0000 -6.1907 D Electric field for dipole correction = 0.000000 -0.000000 0.001711 Ry/Bohr/e siesta: 8 -117980.2675 -117980.3078 -117980.3925 0.0155 -4.9401 Dipole moment in unit cell = -0.0000 0.0000 -6.1949 D Electric field for dipole correction = 0.000000 -0.000000 0.001712 Ry/Bohr/e siesta: 9 -117980.2682 -117980.2969 -117980.3814 0.0124 -4.9367 Dipole moment in unit cell = -0.0000 0.0000 -6.1260 D Electric field for dipole correction = 0.000000 -0.000000 0.001693 Ry/Bohr/e siesta: 10 -117980.2684 -117980.2754 -117980.3592 0.0141 -4.9405 Dipole moment in unit cell = -0.0000 0.0000 -6.1230 D Electric field for dipole correction = 0.000000 -0.000000 0.001692 Ry/Bohr/e siesta: 11 -117980.2681 -117980.2726 -117980.3567 0.0099 -4.9409 Dipole moment in unit cell = -0.0000 0.0000 -6.1623 D Electric field for dipole correction = 0.000000 -0.000000 0.001703 Ry/Bohr/e siesta: 12 -117980.2668 -117980.2670 -117980.3512 0.0055 -4.9418 Dipole moment in unit cell = -0.0000 0.0000 -6.1927 D Electric field for dipole correction = 0.000000 -0.000000 0.001712 Ry/Bohr/e siesta: 13 -117980.2663 -117980.2632 -117980.3473 0.0075 -4.9434 Dipole moment in unit cell = -0.0000 0.0000 -6.2343 D Electric field for dipole correction = 0.000000 -0.000000 0.001723 Ry/Bohr/e siesta: 14 -117980.2658 -117980.2597 -117980.3435 0.0038 -4.9451 Dipole moment in unit cell = -0.0000 0.0000 -6.2398 D Electric field for dipole correction = 0.000000 -0.000000 0.001725 Ry/Bohr/e siesta: 15 -117980.2656 -117980.2595 -117980.3432 0.0032 -4.9463 Dipole moment in unit cell = -0.0000 0.0000 -6.2362 D Electric field for dipole correction = 0.000000 -0.000000 0.001724 Ry/Bohr/e siesta: 16 -117980.2651 -117980.2595 -117980.3434 0.0015 -4.9482 Dipole moment in unit cell = -0.0000 0.0000 -6.2391 D Electric field for dipole correction = 0.000000 -0.000000 0.001725 Ry/Bohr/e siesta: 17 -117980.2650 -117980.2603 -117980.3444 0.0013 -4.9491 Dipole moment in unit cell = -0.0000 0.0000 -6.2368 D Electric field for dipole correction = 0.000000 -0.000000 0.001724 Ry/Bohr/e siesta: 18 -117980.2650 -117980.2605 -117980.3448 0.0007 -4.9496 Dipole moment in unit cell = -0.0000 0.0000 -6.2358 D Electric field for dipole correction = 0.000000 -0.000000 0.001724 Ry/Bohr/e siesta: 19 -117980.2650 -117980.2614 -117980.3457 0.0006 -4.9495 Dipole moment in unit cell = -0.0000 0.0000 -6.2347 D Electric field for dipole correction = 0.000000 -0.000000 0.001723 Ry/Bohr/e siesta: 20 -117980.2650 -117980.2614 -117980.3457 0.0006 -4.9494 Dipole moment in unit cell = -0.0000 0.0000 -6.2320 D Electric field for dipole correction = 0.000000 -0.000000 0.001723 Ry/Bohr/e siesta: 21 -117980.2650 -117980.2611 -117980.3454 0.0004 -4.9491 Dipole moment in unit cell = -0.0000 0.0000 -6.2316 D Electric field for dipole correction = 0.000000 -0.000000 0.001722 Ry/Bohr/e siesta: E_KS(eV) = -117980.2612 siesta: Atomic forces (eV/Ang): 1 0.075820 -0.094704 -0.040202 2 0.023413 0.045429 -0.046888 3 0.018660 -0.082492 -0.021521 4 -0.013740 -0.092901 0.090956 5 0.020573 -0.072051 0.003982 6 0.053405 -0.003088 -0.003454 7 -0.133530 0.103117 0.025377 8 0.055802 -0.053203 -0.055612 9 -0.010832 0.014948 -0.059959 10 -0.057005 -0.127801 -0.074331 11 -0.081162 -0.074804 -0.036640 12 0.193718 0.042324 0.024042 13 -0.004614 0.003453 -0.051769 14 -0.017616 0.074812 -0.021488 15 0.081103 -0.088898 -0.044342 16 -0.012883 -0.018704 0.032246 17 0.019649 0.022728 -0.120070 18 0.021368 0.151798 -0.026378 19 -0.012287 -0.002822 -0.025042 20 -0.018492 -0.037393 0.003445 21 -0.008840 0.054090 -0.103692 22 -0.506055 -0.056390 -0.033433 23 0.018970 -0.009681 -0.091049 24 -0.001433 0.022276 -0.006541 25 0.009639 -0.043066 0.062110 26 0.033933 0.034269 -0.006092 27 0.068594 0.027870 0.063756 28 -0.052576 0.054798 0.009920 29 -0.050867 -0.029615 -0.041032 30 0.007699 0.106615 0.017637 31 0.020460 0.013640 0.023765 32 0.029905 0.037949 0.006161 33 -0.041891 0.073772 0.020854 34 0.014920 -0.007457 -0.075966 35 0.034268 0.015353 0.050886 36 0.049420 0.029188 0.028492 37 0.005425 -0.034431 -0.008677 38 -0.016466 0.012716 0.010807 39 0.042639 0.015073 -0.036509 40 -0.038074 0.046797 0.004153 41 -0.050581 -0.024741 -0.084290 42 0.019006 0.012465 0.056427 43 0.005518 -0.038060 0.066142 44 0.002252 0.009952 -0.027042 45 0.013728 -0.062396 0.000555 46 -0.063205 0.020551 0.056745 47 -0.019431 -0.249629 -0.005760 48 0.018129 0.078245 -0.013807 49 0.063870 0.081218 0.678573 50 0.073135 -0.133188 0.612830 51 -0.010322 -0.254888 -0.512863 52 0.009586 -0.116322 0.504097 53 -0.052961 0.056553 0.694968 54 -0.070192 -0.107217 0.494536 55 -0.011212 0.027996 0.426409 56 0.034431 -0.087456 0.798936 57 0.048481 0.152636 0.587633 58 -0.220468 0.141246 -0.341935 59 -0.043954 0.085075 0.623296 60 0.204081 0.139651 -0.059294 61 -0.024389 0.008964 0.186335 62 -0.091120 -0.061049 -0.062570 63 0.025229 0.047429 0.135500 64 0.042764 -0.064858 -0.023332 65 0.008590 0.053309 0.134989 66 0.056198 0.002835 0.277598 67 0.101147 -0.072924 -0.132673 68 0.028734 0.043267 -0.149603 69 -0.067138 -0.085238 -0.151882 70 -0.057580 0.118912 -0.153323 71 -0.027760 -0.061514 0.010557 72 0.033191 0.049500 0.003124 73 0.009001 0.001282 -0.061438 74 0.011860 0.014355 -0.023319 75 -0.004613 -0.003377 -0.052854 76 -0.000328 0.015988 -0.034808 77 -0.000194 -0.006368 -0.043590 78 -0.006302 0.014201 0.030381 79 -0.005824 0.014797 -0.012457 80 -0.010462 -0.008619 0.004461 81 0.002423 0.018679 -0.010341 82 0.014282 -0.016134 0.005346 83 0.006527 0.011013 -0.011860 84 -0.001979 -0.013291 0.006222 85 -0.004612 0.034580 0.103829 86 -0.013430 0.044691 0.072046 87 0.001967 0.041922 0.110648 88 0.015093 0.041601 0.087306 89 0.000466 0.033579 0.115160 90 -0.004804 0.035618 0.098234 91 0.002501 -0.039393 -0.102839 92 0.000287 -0.011814 -0.106917 93 -0.004590 -0.027233 -0.098949 94 -0.002398 -0.009947 -0.095907 95 0.001163 -0.025124 -0.096295 96 0.001537 -0.005827 -0.097528 97 -0.001254 0.022179 0.151057 98 -0.002800 0.019674 0.159261 99 0.001356 0.023638 0.151994 100 0.003101 0.020172 0.160121 101 0.000357 0.021433 0.149356 102 0.001299 0.020739 0.154934 103 0.003632 -0.014621 0.012370 104 0.003193 -0.020347 0.012885 105 -0.002272 -0.015136 0.009540 106 -0.001614 -0.019811 0.010388 107 -0.000941 -0.011400 0.016430 108 -0.000380 -0.018407 0.014772 109 0.000805 -0.170081 -0.167230 110 0.002205 -0.171237 -0.169788 111 0.000259 -0.169301 -0.168053 112 0.000228 -0.169284 -0.173297 113 -0.002128 -0.168527 -0.167910 114 -0.003364 -0.171102 -0.170609 115 -0.002093 0.067842 -0.202519 116 -0.001861 0.072426 -0.203754 117 -0.000866 0.068178 -0.200335 118 -0.001003 0.069309 -0.203297 119 0.002657 0.065499 -0.202858 120 0.001003 0.071860 -0.203089 121 -0.000446 0.067307 -0.342510 122 -0.000755 0.066692 -0.338994 123 0.000440 0.068284 -0.336794 124 0.000965 0.067533 -0.335678 125 -0.000111 0.067213 -0.349811 126 0.000007 0.064975 -0.349988 127 -0.000044 -0.030040 -0.205506 128 -0.000129 -0.030614 -0.207761 129 0.000059 -0.030863 -0.210433 130 0.000123 -0.031049 -0.209999 131 -0.000005 -0.028743 -0.197151 132 -0.000069 -0.028948 -0.196195 133 0.037271 0.133108 0.008366 ---------------------------------------- Tot -0.156823 -0.282430 -0.638769 ---------------------------------------- Max 0.798936 Res 0.132566 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.506055 constrained Stress-tensor-Voigt (kbar): -17.39 -17.28 -7.69 -0.01 -0.41 0.16 (Free)E + p*V (eV/cell) -117933.6303 Target enthalpy (eV/cell) -117980.3455 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 -0.029 1.634 1.916 1.665 -0.076 -0.145 -0.079 0.006 0.006 0.004 0.006 0.006 2 6.742 1.847 -0.027 1.641 1.893 1.649 -0.077 -0.136 -0.076 0.006 0.006 0.003 0.006 0.007 3 6.744 1.847 -0.027 1.656 1.909 1.621 -0.073 -0.138 -0.078 0.006 0.006 0.003 0.006 0.007 4 6.740 1.832 -0.027 1.761 1.671 1.743 -0.094 -0.076 -0.099 0.008 0.005 0.004 0.007 0.006 5 6.731 1.850 -0.026 1.640 1.898 1.625 -0.075 -0.136 -0.074 0.007 0.006 0.003 0.006 0.007 6 6.760 1.854 -0.031 1.627 1.912 1.661 -0.077 -0.140 -0.075 0.006 0.006 0.004 0.006 0.006 7 6.770 1.845 -0.028 1.637 1.928 1.660 -0.075 -0.147 -0.079 0.006 0.006 0.004 0.006 0.006 8 6.747 1.847 -0.027 1.646 1.905 1.638 -0.078 -0.138 -0.074 0.006 0.006 0.004 0.006 0.006 9 6.748 1.824 -0.024 1.732 1.691 1.769 -0.103 -0.082 -0.088 0.004 0.008 0.003 0.004 0.009 10 6.768 1.855 -0.031 1.674 1.910 1.629 -0.080 -0.144 -0.075 0.006 0.006 0.004 0.006 0.006 11 6.740 1.849 -0.027 1.651 1.902 1.625 -0.073 -0.137 -0.078 0.006 0.006 0.003 0.006 0.007 12 6.743 1.804 -0.013 1.734 1.702 1.744 -0.081 -0.079 -0.093 0.007 0.004 0.003 0.006 0.005 25 6.795 1.860 -0.041 1.747 1.755 1.743 -0.100 -0.108 -0.096 0.006 0.007 0.005 0.007 0.006 26 6.791 1.860 -0.040 1.743 1.755 1.742 -0.098 -0.107 -0.098 0.006 0.007 0.005 0.008 0.006 27 6.792 1.862 -0.041 1.760 1.743 1.738 -0.103 -0.105 -0.096 0.007 0.007 0.006 0.007 0.006 28 6.789 1.861 -0.040 1.746 1.738 1.755 -0.097 -0.104 -0.101 0.006 0.007 0.006 0.008 0.006 29 6.794 1.860 -0.041 1.765 1.741 1.739 -0.102 -0.105 -0.095 0.006 0.007 0.006 0.007 0.006 30 6.786 1.861 -0.040 1.748 1.734 1.751 -0.096 -0.103 -0.100 0.006 0.007 0.006 0.007 0.006 31 6.795 1.860 -0.041 1.749 1.752 1.746 -0.099 -0.108 -0.098 0.006 0.008 0.005 0.007 0.006 32 6.786 1.861 -0.040 1.743 1.738 1.750 -0.098 -0.104 -0.097 0.006 0.007 0.006 0.007 0.006 33 6.781 1.860 -0.038 1.737 1.750 1.739 -0.095 -0.106 -0.097 0.006 0.007 0.005 0.007 0.006 34 6.809 1.888 -0.056 1.795 1.669 1.778 -0.114 -0.079 -0.112 0.007 0.009 0.007 0.009 0.007 35 6.797 1.860 -0.041 1.745 1.759 1.748 -0.099 -0.108 -0.099 0.006 0.008 0.005 0.007 0.006 36 6.781 1.863 -0.040 1.751 1.733 1.741 -0.098 -0.103 -0.099 0.006 0.007 0.006 0.007 0.006 49 6.811 1.855 -0.040 1.759 1.751 1.761 -0.102 -0.104 -0.102 0.007 0.007 0.006 0.007 0.006 50 6.810 1.855 -0.040 1.763 1.751 1.756 -0.102 -0.105 -0.101 0.007 0.007 0.006 0.007 0.006 51 6.835 1.857 -0.046 1.780 1.758 1.770 -0.109 -0.103 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.815 1.855 -0.041 1.768 1.749 1.760 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.809 1.855 -0.040 1.758 1.752 1.759 -0.101 -0.105 -0.102 0.007 0.007 0.006 0.007 0.006 54 6.814 1.855 -0.041 1.766 1.750 1.761 -0.103 -0.104 -0.103 0.007 0.008 0.006 0.007 0.006 55 6.815 1.856 -0.041 1.760 1.757 1.760 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.808 1.856 -0.041 1.758 1.753 1.757 -0.101 -0.107 -0.101 0.007 0.007 0.006 0.007 0.007 57 6.810 1.856 -0.041 1.757 1.754 1.760 -0.101 -0.107 -0.102 0.006 0.008 0.006 0.008 0.007 58 6.835 1.857 -0.046 1.772 1.760 1.777 -0.108 -0.106 -0.108 0.007 0.008 0.006 0.008 0.007 59 6.810 1.856 -0.041 1.757 1.755 1.759 -0.101 -0.107 -0.101 0.007 0.008 0.006 0.008 0.007 60 6.829 1.857 -0.044 1.766 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 1.765 1.766 -0.107 -0.107 -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 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.830 1.855 -0.043 1.770 1.766 1.766 -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 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.830 1.854 -0.043 1.772 1.763 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 1.765 1.749 1.767 -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 -0.041 1.765 1.749 1.767 -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 1.748 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 6.816 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 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 11.149 0.340 0.236 1.962 1.977 1.965 1.977 1.952 0.010 0.008 0.010 0.008 0.010 0.230 0.233 0.231 14 11.142 0.328 0.246 1.960 1.974 1.963 1.975 1.949 0.010 0.008 0.011 0.009 0.010 0.227 0.237 0.234 15 11.165 0.359 0.229 1.964 1.976 1.970 1.982 1.962 0.009 0.008 0.009 0.006 0.008 0.237 0.233 0.212 16 11.164 0.362 0.229 1.961 1.981 1.970 1.974 1.968 0.008 0.006 0.009 0.008 0.009 0.207 0.233 0.239 17 11.155 0.356 0.229 1.965 1.975 1.969 1.980 1.962 0.009 0.009 0.009 0.006 0.009 0.232 0.232 0.213 18 11.153 0.348 0.230 1.958 1.978 1.969 1.975 1.969 0.008 0.007 0.010 0.008 0.009 0.214 0.235 0.234 19 11.135 0.330 0.243 1.950 1.974 1.962 1.974 1.956 0.011 0.009 0.011 0.009 0.011 0.231 0.233 0.229 20 11.163 0.357 0.229 1.970 1.977 1.972 1.977 1.959 0.008 0.007 0.009 0.007 0.008 0.226 0.235 0.220 21 11.147 0.338 0.240 1.942 1.974 1.964 1.977 1.966 0.010 0.009 0.011 0.008 0.011 0.234 0.236 0.226 22 11.195 0.323 0.348 1.981 1.977 1.944 1.967 1.983 0.005 0.010 0.007 0.009 0.005 0.220 0.209 0.207 23 11.140 0.330 0.243 1.951 1.974 1.964 1.973 1.958 0.011 0.009 0.011 0.009 0.011 0.231 0.235 0.230 24 11.184 0.374 0.226 1.970 1.979 1.973 1.979 1.962 0.008 0.007 0.009 0.006 0.008 0.231 0.235 0.218 37 11.206 0.401 0.204 1.975 1.979 1.974 1.978 1.974 0.006 0.005 0.007 0.006 0.006 0.229 0.226 0.236 38 11.198 0.391 0.208 1.975 1.979 1.974 1.979 1.973 0.006 0.005 0.008 0.005 0.006 0.235 0.224 0.228 39 11.176 0.295 0.274 1.978 1.977 1.970 1.977 1.973 0.005 0.004 0.006 0.006 0.006 0.226 0.241 0.239 40 11.199 0.393 0.207 1.974 1.978 1.973 1.978 1.975 0.006 0.006 0.008 0.006 0.006 0.236 0.225 0.228 41 11.200 0.391 0.209 1.975 1.979 1.974 1.979 1.974 0.006 0.005 0.007 0.006 0.006 0.230 0.224 0.235 42 11.194 0.381 0.213 1.975 1.979 1.973 1.979 1.974 0.006 0.006 0.008 0.006 0.006 0.235 0.225 0.230 43 11.184 0.373 0.216 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.230 0.223 0.233 44 11.217 0.404 0.204 1.977 1.979 1.975 1.978 1.973 0.006 0.006 0.008 0.006 0.006 0.234 0.227 0.236 45 11.201 0.390 0.209 1.973 1.979 1.974 1.978 1.976 0.006 0.006 0.008 0.006 0.006 0.230 0.224 0.237 46 11.177 0.334 0.244 1.975 1.977 1.972 1.977 1.976 0.006 0.006 0.007 0.005 0.005 0.232 0.231 0.229 47 11.202 0.394 0.207 1.973 1.978 1.974 1.979 1.977 0.006 0.006 0.008 0.005 0.006 0.229 0.224 0.236 48 11.186 0.292 0.280 1.976 1.977 1.969 1.977 1.977 0.005 0.005 0.006 0.005 0.005 0.236 0.246 0.230 61 11.167 0.330 0.236 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 11.176 0.329 0.240 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.233 0.233 0.232 63 11.168 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 0.228 0.233 64 11.176 0.330 0.239 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.233 0.232 0.233 65 11.169 0.332 0.236 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.228 0.233 66 11.138 0.306 0.246 1.976 1.979 1.975 1.980 1.975 0.005 0.005 0.007 0.005 0.005 0.228 0.217 0.229 67 11.179 0.343 0.232 1.976 1.980 1.973 1.979 1.976 0.006 0.005 0.006 0.005 0.006 0.232 0.231 0.230 68 11.179 0.344 0.231 1.976 1.980 1.973 1.979 1.976 0.006 0.005 0.006 0.005 0.006 0.231 0.231 0.231 69 11.180 0.344 0.231 1.976 1.980 1.973 1.979 1.976 0.006 0.005 0.006 0.005 0.006 0.233 0.231 0.230 70 11.179 0.343 0.232 1.975 1.980 1.973 1.979 1.976 0.006 0.005 0.006 0.005 0.006 0.230 0.231 0.232 71 11.173 0.346 0.228 1.976 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.232 0.228 0.229 72 11.175 0.348 0.227 1.976 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.230 0.228 0.231 85 11.170 0.321 0.244 1.974 1.981 1.973 1.981 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.169 0.320 0.245 1.975 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 11.169 0.321 0.244 1.975 1.981 1.973 1.981 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 0.233 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 0.227 0.228 0.229 92 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 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 0.372 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 95 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 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 0.201 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 1.987 0.563 0.033 0.215 0.210 0.218 0.097 0.088 0.100 0.107 0.080 0.075 0.091 0.112 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1365 MB siesta: ============================== Begin CG move = 43 ============================== outcoor: Atomic coordinates (fractional): 0.48100876 0.42137510 0.37896204 1 1 O 0.48101563 0.91813413 0.37596016 1 2 O 0.98680545 0.17044136 0.37612320 1 3 O 1.01742409 0.65875042 0.38097436 1 4 O 0.65087402 0.17068814 0.37584203 1 5 O 0.65266041 0.67458686 0.38041245 1 6 O 0.81933998 0.42055826 0.37907764 1 7 O 0.81961600 0.92093426 0.37625205 1 8 O 0.15040637 0.44507734 0.38037287 1 9 O 0.15564198 0.91732062 0.38052827 1 10 O 0.31706457 0.17156266 0.37683456 1 11 O 0.30769954 0.65973120 0.38449181 1 12 O 0.65065294 0.33874415 0.36824390 2 13 Zn 0.65104286 0.83762644 0.36739893 2 14 Zn 0.98134681 0.33745031 0.36965988 2 15 Zn 0.99031030 0.83938417 0.36866426 2 16 Zn 0.31786531 0.33777617 0.36800384 2 17 Zn 0.31605393 0.82889195 0.36952643 2 18 Zn 0.48389930 0.08691702 0.36657181 2 19 Zn 0.49088080 0.58747308 0.36947002 2 20 Zn 0.15220296 0.07936922 0.36768061 2 21 Zn 0.10309889 0.57670250 0.34847103 2 22 Zn 0.81756030 0.08774130 0.36625190 2 23 Zn 0.81553323 0.58714512 0.36978257 2 24 Zn 0.65176056 0.33149497 0.32401289 1 25 O 0.65101057 0.82848568 0.32362753 1 26 O 0.98635397 0.33946806 0.32559339 1 27 O 0.98790561 0.82734829 0.32533265 1 28 O 0.31694495 0.33350086 0.32477362 1 29 O 0.31611335 0.82642129 0.32559795 1 30 O 0.48336861 0.08105546 0.32247715 1 31 O 0.48499598 0.58244144 0.32551695 1 32 O 0.15025858 0.08070375 0.32311332 1 33 O 0.15340444 0.58291818 0.31173204 1 34 O 0.81999472 0.08371406 0.32218589 1 35 O 0.82240827 0.58264263 0.32583542 1 36 O 0.81667435 0.41476148 0.31037337 2 37 Zn 0.81898181 0.91345359 0.31058804 2 38 Zn 0.15229374 0.40217456 0.30746434 2 39 Zn 0.15174107 0.91240333 0.30976077 2 40 Zn 0.48491861 0.41454506 0.31120058 2 41 Zn 0.48331699 0.91241804 0.31024743 2 42 Zn 0.65090616 0.16456557 0.30889469 2 43 Zn 0.65201252 0.66232402 0.30963653 2 44 Zn 0.31738753 0.16595834 0.30931141 2 45 Zn 0.33277935 0.67062514 0.30724353 2 46 Zn 0.98531590 0.17421874 0.30973641 2 47 Zn 0.97084731 0.67148394 0.30644031 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 0.16491485 0.58561166 0.39571580 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 -7.0659 D Electric field for dipole correction = 0.000000 -0.000000 0.001953 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117980.2864 -117980.4092 -117980.4935 0.0945 -4.9311 Dipole moment in unit cell = 0.0000 -0.0000 4.0728 D Electric field for dipole correction = -0.000000 0.000000 -0.001126 Ry/Bohr/e siesta: 2 -117993.2499 -117979.5790 -117979.6596 0.9473 -3.8566 Dipole moment in unit cell = -0.0000 0.0000 -6.6143 D Electric field for dipole correction = 0.000000 -0.000000 0.001828 Ry/Bohr/e siesta: 3 -117980.2513 -117980.4028 -117980.4643 0.0426 -4.9801 Dipole moment in unit cell = -0.0000 0.0000 -6.5000 D Electric field for dipole correction = 0.000000 -0.000000 0.001797 Ry/Bohr/e siesta: 4 -117980.2498 -117980.3993 -117980.4827 0.0409 -4.9879 Dipole moment in unit cell = -0.0000 0.0000 -6.5589 D Electric field for dipole correction = 0.000000 -0.000000 0.001813 Ry/Bohr/e siesta: 5 -117980.2485 -117980.3981 -117980.4837 0.0405 -4.9826 Dipole moment in unit cell = -0.0000 0.0000 -6.4031 D Electric field for dipole correction = 0.000000 -0.000000 0.001770 Ry/Bohr/e siesta: 6 -117980.2425 -117980.3696 -117980.4537 0.0292 -4.9797 Dipole moment in unit cell = -0.0000 0.0000 -6.4030 D Electric field for dipole correction = 0.000000 -0.000000 0.001770 Ry/Bohr/e siesta: 7 -117980.2404 -117980.3349 -117980.4205 0.0243 -4.9621 Dipole moment in unit cell = -0.0000 0.0000 -6.3569 D Electric field for dipole correction = 0.000000 -0.000000 0.001757 Ry/Bohr/e siesta: 8 -117980.2396 -117980.3014 -117980.3856 0.0255 -4.9530 Dipole moment in unit cell = -0.0000 0.0000 -6.3742 D Electric field for dipole correction = 0.000000 -0.000000 0.001762 Ry/Bohr/e siesta: 9 -117980.2417 -117980.2849 -117980.3695 0.0286 -4.9453 Dipole moment in unit cell = -0.0000 0.0000 -6.2947 D Electric field for dipole correction = 0.000000 -0.000000 0.001740 Ry/Bohr/e siesta: 10 -117980.2418 -117980.2509 -117980.3344 0.0177 -4.9497 Dipole moment in unit cell = -0.0000 0.0000 -6.2681 D Electric field for dipole correction = 0.000000 -0.000000 0.001733 Ry/Bohr/e siesta: 11 -117980.2416 -117980.2467 -117980.3296 0.0158 -4.9512 Dipole moment in unit cell = -0.0000 0.0000 -6.2571 D Electric field for dipole correction = 0.000000 -0.000000 0.001729 Ry/Bohr/e siesta: 12 -117980.2397 -117980.2379 -117980.3213 0.0093 -4.9568 Dipole moment in unit cell = -0.0000 0.0000 -6.2634 D Electric field for dipole correction = 0.000000 -0.000000 0.001731 Ry/Bohr/e siesta: 13 -117980.2390 -117980.2358 -117980.3198 0.0123 -4.9579 Dipole moment in unit cell = -0.0000 0.0000 -6.3673 D Electric field for dipole correction = 0.000000 -0.000000 0.001760 Ry/Bohr/e siesta: 14 -117980.2372 -117980.2253 -117980.3094 0.0080 -4.9596 Dipole moment in unit cell = -0.0000 0.0000 -6.3689 D Electric field for dipole correction = 0.000000 -0.000000 0.001760 Ry/Bohr/e siesta: 15 -117980.2371 -117980.2255 -117980.3088 0.0059 -4.9600 Dipole moment in unit cell = -0.0000 0.0000 -6.3708 D Electric field for dipole correction = 0.000000 -0.000000 0.001761 Ry/Bohr/e siesta: 16 -117980.2363 -117980.2254 -117980.3087 0.0027 -4.9639 Dipole moment in unit cell = -0.0000 0.0000 -6.3709 D Electric field for dipole correction = 0.000000 -0.000000 0.001761 Ry/Bohr/e siesta: 17 -117980.2360 -117980.2257 -117980.3094 0.0033 -4.9649 Dipole moment in unit cell = -0.0000 0.0000 -6.3846 D Electric field for dipole correction = 0.000000 -0.000000 0.001765 Ry/Bohr/e siesta: 18 -117980.2358 -117980.2272 -117980.3110 0.0022 -4.9657 Dipole moment in unit cell = -0.0000 0.0000 -6.3825 D Electric field for dipole correction = 0.000000 -0.000000 0.001764 Ry/Bohr/e siesta: 19 -117980.2357 -117980.2277 -117980.3116 0.0018 -4.9662 Dipole moment in unit cell = -0.0000 0.0000 -6.3824 D Electric field for dipole correction = 0.000000 -0.000000 0.001764 Ry/Bohr/e siesta: 20 -117980.2357 -117980.2279 -117980.3119 0.0017 -4.9662 Dipole moment in unit cell = -0.0000 0.0000 -6.3832 D Electric field for dipole correction = 0.000000 -0.000000 0.001764 Ry/Bohr/e siesta: 21 -117980.2358 -117980.2282 -117980.3122 0.0013 -4.9654 Dipole moment in unit cell = -0.0000 0.0000 -6.3831 D Electric field for dipole correction = 0.000000 -0.000000 0.001764 Ry/Bohr/e siesta: 22 -117980.2357 -117980.2287 -117980.3126 0.0012 -4.9652 Dipole moment in unit cell = -0.0000 0.0000 -6.3776 D Electric field for dipole correction = 0.000000 -0.000000 0.001763 Ry/Bohr/e siesta: 23 -117980.2357 -117980.2297 -117980.3136 0.0010 -4.9656 Dipole moment in unit cell = -0.0000 0.0000 -6.3734 D Electric field for dipole correction = 0.000000 -0.000000 0.001762 Ry/Bohr/e siesta: 24 -117980.2357 -117980.2306 -117980.3146 0.0010 -4.9654 Dipole moment in unit cell = -0.0000 0.0000 -6.3722 D Electric field for dipole correction = 0.000000 -0.000000 0.001761 Ry/Bohr/e siesta: 25 -117980.2356 -117980.2309 -117980.3149 0.0009 -4.9655 Dipole moment in unit cell = -0.0000 0.0000 -6.3666 D Electric field for dipole correction = 0.000000 -0.000000 0.001760 Ry/Bohr/e siesta: 26 -117980.2357 -117980.2321 -117980.3161 0.0007 -4.9654 Dipole moment in unit cell = -0.0000 0.0000 -6.3665 D Electric field for dipole correction = 0.000000 -0.000000 0.001760 Ry/Bohr/e siesta: 27 -117980.2357 -117980.2323 -117980.3163 0.0007 -4.9655 Dipole moment in unit cell = -0.0000 0.0000 -6.3676 D Electric field for dipole correction = 0.000000 -0.000000 0.001760 Ry/Bohr/e siesta: 28 -117980.2357 -117980.2330 -117980.3170 0.0004 -4.9655 Dipole moment in unit cell = -0.0000 0.0000 -6.3652 D Electric field for dipole correction = 0.000000 -0.000000 0.001759 Ry/Bohr/e siesta: E_KS(eV) = -117980.2335 siesta: Atomic forces (eV/Ang): 1 0.249956 -0.082134 -0.077524 2 0.213440 0.148901 -0.010344 3 0.141153 -0.162696 -0.004597 4 -0.501769 0.028266 0.108063 5 -0.012937 -0.141560 0.046423 6 0.235280 -0.178261 -0.063848 7 -0.314048 0.378300 0.106199 8 0.111357 -0.284547 -0.071480 9 -0.013002 -0.424090 -0.215676 10 -0.154768 -0.119931 -0.054914 11 -0.239711 -0.138303 -0.093610 12 0.519895 0.183679 -0.001627 13 -0.095295 0.091481 -0.060757 14 0.038590 0.126643 0.020722 15 0.326467 -0.234406 -0.076580 16 -0.085307 -0.023327 -0.029820 17 0.094306 0.009322 -0.108874 18 0.081778 0.092258 -0.058706 19 -0.114599 -0.047839 -0.035219 20 -0.058171 0.025049 0.077397 21 0.002980 0.177426 -0.082070 22 -0.395041 -0.134496 0.014628 23 0.186612 0.016950 -0.162832 24 -0.204064 0.126726 0.109673 25 -0.001398 -0.056634 -0.001464 26 0.098283 0.078588 -0.013757 27 0.082157 0.070990 0.062260 28 -0.143590 -0.004451 0.009427 29 -0.127500 -0.074478 -0.034195 30 0.023038 0.175956 -0.030140 31 0.084028 0.044427 0.060150 32 -0.006863 0.110028 -0.068215 33 -0.046613 0.114632 0.014280 34 -0.037807 -0.042064 0.123153 35 0.003345 -0.008113 0.050847 36 0.165925 0.070969 -0.034556 37 0.068151 -0.046232 -0.038251 38 -0.052145 0.022627 0.044164 39 0.087698 0.126671 0.004747 40 0.047414 0.115596 0.037480 41 -0.044732 -0.034375 -0.250688 42 -0.004505 0.011952 0.068782 43 -0.014631 -0.051417 0.087696 44 -0.059946 -0.024730 -0.063432 45 -0.041933 -0.115203 0.037369 46 -0.018799 -0.009535 0.171298 47 0.006831 -0.658995 -0.063276 48 -0.019671 0.233238 -0.023089 49 0.061801 0.088913 0.672874 50 0.074396 -0.138844 0.580163 51 -0.025539 -0.278970 -0.589448 52 0.007509 -0.121566 0.471320 53 -0.037562 0.059924 0.742113 54 -0.070517 -0.114704 0.516079 55 -0.006790 0.036564 0.423343 56 0.051354 -0.092892 0.827514 57 0.048592 0.182894 0.613310 58 -0.248793 0.147349 -0.449645 59 -0.046797 0.083789 0.589794 60 0.222374 0.147495 -0.096087 61 -0.015655 0.020692 0.192942 62 -0.105803 -0.055662 -0.093111 63 0.025043 0.039113 0.140192 64 0.038945 -0.083867 -0.024978 65 0.000317 0.059983 0.144393 66 0.073738 -0.006296 0.292462 67 0.116352 -0.063707 -0.127081 68 0.040165 0.046110 -0.150742 69 -0.050810 -0.098048 -0.175737 70 -0.052688 0.130351 -0.166115 71 -0.060579 -0.062368 0.000148 72 0.016548 0.054001 0.001662 73 0.009215 -0.001118 -0.059072 74 0.013992 0.013636 -0.014792 75 -0.003944 -0.003014 -0.052868 76 0.000963 0.018526 -0.037261 77 -0.000846 -0.008245 -0.042508 78 -0.009537 0.016698 0.037146 79 -0.007233 0.014644 -0.015570 80 -0.012833 -0.008995 0.004133 81 -0.000767 0.022411 -0.009164 82 0.013819 -0.018374 0.013037 83 0.011086 0.011276 -0.011154 84 0.000910 -0.014126 0.008210 85 -0.004029 0.034972 0.104516 86 -0.012771 0.044488 0.066704 87 0.002313 0.043208 0.109985 88 0.017758 0.041885 0.086430 89 -0.000546 0.033975 0.114396 90 -0.008200 0.035863 0.096478 91 0.004097 -0.042039 -0.103473 92 0.002698 -0.010558 -0.108801 93 -0.004997 -0.029799 -0.102367 94 -0.004186 -0.008725 -0.098508 95 -0.000042 -0.025203 -0.094374 96 0.000855 -0.005199 -0.097238 97 -0.001408 0.021936 0.150889 98 -0.003348 0.019641 0.159642 99 0.001229 0.023664 0.152471 100 0.002907 0.020382 0.161881 101 0.000584 0.021411 0.149585 102 0.002032 0.020821 0.155553 103 0.003805 -0.014134 0.012865 104 0.003501 -0.020674 0.013748 105 -0.002100 -0.015106 0.009367 106 -0.001476 -0.020120 0.010670 107 -0.001306 -0.010987 0.016855 108 -0.000890 -0.018827 0.015469 109 0.000691 -0.169866 -0.167275 110 0.002194 -0.171496 -0.169779 111 0.000503 -0.168951 -0.168142 112 0.000703 -0.169426 -0.173851 113 -0.002210 -0.168216 -0.168068 114 -0.003803 -0.171314 -0.171302 115 -0.002051 0.067720 -0.202617 116 -0.001762 0.072572 -0.204309 117 -0.001154 0.068156 -0.200349 118 -0.001273 0.069183 -0.203392 119 0.002908 0.065437 -0.202642 120 0.001210 0.071812 -0.203085 121 -0.000405 0.067239 -0.342475 122 -0.000735 0.066719 -0.338868 123 0.000474 0.068254 -0.336677 124 0.001074 0.067519 -0.335467 125 -0.000177 0.067217 -0.349736 126 -0.000110 0.064959 -0.349782 127 -0.000039 -0.030066 -0.205627 128 -0.000129 -0.030637 -0.207862 129 0.000058 -0.030867 -0.210548 130 0.000148 -0.031057 -0.210106 131 -0.000009 -0.028738 -0.197264 132 -0.000093 -0.028964 -0.196291 133 0.092143 0.370761 0.199170 ---------------------------------------- Tot 0.214896 -0.364748 -0.752881 ---------------------------------------- Max 0.827514 Res 0.157484 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.658995 constrained Stress-tensor-Voigt (kbar): -17.52 -17.69 -7.97 -0.06 -0.48 0.07 (Free)E + p*V (eV/cell) -117932.6924 Target enthalpy (eV/cell) -117980.3176 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 1.851 -0.029 1.631 1.913 1.666 -0.076 -0.144 -0.080 0.006 0.006 0.004 0.006 0.006 2 6.741 1.847 -0.026 1.643 1.891 1.648 -0.078 -0.135 -0.076 0.006 0.006 0.003 0.006 0.007 3 6.743 1.846 -0.026 1.657 1.907 1.620 -0.073 -0.138 -0.078 0.006 0.006 0.003 0.006 0.007 4 6.752 1.836 -0.031 1.764 1.672 1.758 -0.097 -0.076 -0.103 0.008 0.006 0.004 0.007 0.006 5 6.735 1.849 -0.026 1.641 1.902 1.626 -0.075 -0.136 -0.074 0.007 0.006 0.004 0.006 0.007 6 6.757 1.855 -0.031 1.625 1.908 1.661 -0.076 -0.139 -0.075 0.006 0.006 0.004 0.006 0.006 7 6.774 1.844 -0.028 1.639 1.933 1.660 -0.076 -0.148 -0.078 0.006 0.006 0.004 0.006 0.007 8 6.746 1.848 -0.027 1.645 1.905 1.637 -0.077 -0.138 -0.074 0.006 0.006 0.004 0.006 0.006 9 6.763 1.825 -0.026 1.749 1.698 1.768 -0.108 -0.083 -0.089 0.004 0.008 0.003 0.004 0.009 10 6.767 1.855 -0.031 1.675 1.908 1.628 -0.079 -0.143 -0.075 0.006 0.006 0.004 0.006 0.007 11 6.736 1.851 -0.027 1.650 1.898 1.624 -0.073 -0.137 -0.077 0.006 0.006 0.004 0.006 0.007 12 6.754 1.802 -0.013 1.733 1.709 1.756 -0.082 -0.078 -0.096 0.008 0.004 0.003 0.006 0.005 25 6.795 1.860 -0.041 1.748 1.755 1.743 -0.100 -0.107 -0.096 0.006 0.007 0.005 0.008 0.006 26 6.791 1.860 -0.040 1.743 1.756 1.743 -0.098 -0.107 -0.098 0.006 0.007 0.005 0.008 0.006 27 6.795 1.863 -0.042 1.760 1.745 1.740 -0.103 -0.106 -0.096 0.007 0.008 0.006 0.008 0.006 28 6.790 1.861 -0.041 1.746 1.739 1.756 -0.098 -0.104 -0.102 0.006 0.007 0.006 0.008 0.006 29 6.800 1.860 -0.042 1.768 1.745 1.740 -0.103 -0.106 -0.096 0.006 0.008 0.006 0.007 0.006 30 6.784 1.861 -0.040 1.747 1.732 1.750 -0.096 -0.103 -0.100 0.006 0.007 0.006 0.007 0.006 31 6.795 1.860 -0.041 1.748 1.753 1.746 -0.098 -0.108 -0.098 0.006 0.008 0.005 0.007 0.006 32 6.787 1.861 -0.040 1.743 1.737 1.753 -0.098 -0.104 -0.098 0.006 0.008 0.006 0.007 0.006 33 6.777 1.859 -0.038 1.734 1.747 1.740 -0.095 -0.105 -0.097 0.006 0.007 0.005 0.007 0.006 34 6.805 1.889 -0.056 1.794 1.674 1.768 -0.113 -0.080 -0.110 0.007 0.009 0.007 0.009 0.007 35 6.794 1.860 -0.041 1.742 1.758 1.746 -0.098 -0.108 -0.098 0.006 0.008 0.005 0.007 0.006 36 6.780 1.864 -0.041 1.755 1.731 1.737 -0.099 -0.102 -0.099 0.006 0.007 0.006 0.007 0.006 49 6.812 1.855 -0.041 1.761 1.750 1.763 -0.102 -0.104 -0.103 0.007 0.007 0.006 0.007 0.006 50 6.811 1.855 -0.041 1.764 1.751 1.757 -0.103 -0.105 -0.101 0.007 0.007 0.006 0.007 0.006 51 6.835 1.857 -0.046 1.780 1.758 1.770 -0.109 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.816 1.855 -0.041 1.769 1.749 1.761 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.807 1.855 -0.040 1.756 1.753 1.757 -0.100 -0.105 -0.101 0.007 0.007 0.006 0.007 0.006 54 6.813 1.855 -0.041 1.765 1.750 1.760 -0.103 -0.104 -0.102 0.007 0.008 0.006 0.007 0.006 55 6.815 1.856 -0.041 1.760 1.757 1.761 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.808 1.856 -0.041 1.758 1.752 1.757 -0.101 -0.107 -0.101 0.007 0.007 0.006 0.007 0.007 57 6.809 1.856 -0.041 1.755 1.754 1.759 -0.101 -0.107 -0.101 0.006 0.007 0.006 0.008 0.007 58 6.837 1.858 -0.046 1.773 1.759 1.778 -0.108 -0.105 -0.109 0.007 0.008 0.006 0.008 0.007 59 6.811 1.856 -0.041 1.758 1.755 1.760 -0.101 -0.107 -0.102 0.007 0.008 0.006 0.008 0.007 60 6.829 1.857 -0.044 1.766 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 1.765 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 74 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 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 6.830 1.855 -0.043 1.770 1.766 1.766 -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 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.830 1.854 -0.043 1.772 1.763 1.768 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.765 1.749 1.767 -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 -0.041 1.765 1.749 1.767 -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 1.748 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 6.816 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 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 11.148 0.339 0.236 1.962 1.977 1.966 1.977 1.951 0.010 0.008 0.010 0.008 0.010 0.230 0.232 0.231 14 11.144 0.330 0.245 1.960 1.973 1.964 1.975 1.949 0.010 0.008 0.011 0.009 0.010 0.228 0.237 0.234 15 11.161 0.350 0.234 1.964 1.976 1.970 1.981 1.962 0.009 0.008 0.009 0.006 0.008 0.238 0.233 0.213 16 11.164 0.363 0.228 1.962 1.981 1.971 1.974 1.969 0.008 0.006 0.009 0.008 0.009 0.206 0.232 0.239 17 11.152 0.349 0.232 1.965 1.974 1.969 1.980 1.962 0.009 0.009 0.009 0.006 0.009 0.233 0.233 0.213 18 11.145 0.341 0.232 1.956 1.978 1.969 1.976 1.968 0.009 0.008 0.010 0.008 0.009 0.215 0.235 0.233 19 11.135 0.331 0.243 1.950 1.974 1.962 1.974 1.956 0.011 0.009 0.011 0.009 0.011 0.231 0.233 0.229 20 11.159 0.353 0.230 1.970 1.977 1.971 1.977 1.959 0.008 0.007 0.009 0.008 0.009 0.225 0.235 0.220 21 11.151 0.344 0.237 1.943 1.974 1.964 1.978 1.967 0.010 0.009 0.011 0.008 0.011 0.234 0.236 0.225 22 11.198 0.303 0.363 1.980 1.976 1.947 1.964 1.983 0.005 0.010 0.007 0.008 0.005 0.222 0.212 0.210 23 11.138 0.327 0.245 1.950 1.974 1.963 1.973 1.957 0.011 0.009 0.011 0.009 0.011 0.231 0.236 0.230 24 11.191 0.381 0.223 1.971 1.980 1.973 1.979 1.963 0.008 0.006 0.009 0.006 0.008 0.232 0.234 0.218 37 11.206 0.398 0.206 1.976 1.979 1.974 1.978 1.975 0.006 0.005 0.007 0.006 0.006 0.229 0.226 0.236 38 11.199 0.393 0.207 1.975 1.979 1.974 1.979 1.974 0.006 0.005 0.008 0.005 0.006 0.235 0.224 0.227 39 11.175 0.289 0.277 1.978 1.977 1.970 1.977 1.973 0.004 0.003 0.006 0.006 0.006 0.227 0.241 0.239 40 11.197 0.392 0.208 1.974 1.978 1.972 1.978 1.975 0.006 0.006 0.008 0.006 0.006 0.236 0.225 0.227 41 11.198 0.388 0.210 1.975 1.979 1.974 1.979 1.974 0.006 0.005 0.008 0.005 0.006 0.230 0.224 0.234 42 11.195 0.383 0.212 1.975 1.979 1.974 1.979 1.974 0.006 0.006 0.008 0.006 0.006 0.235 0.224 0.230 43 11.186 0.375 0.215 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.230 0.223 0.233 44 11.217 0.403 0.205 1.977 1.978 1.975 1.978 1.973 0.006 0.006 0.008 0.006 0.006 0.234 0.227 0.235 45 11.200 0.387 0.211 1.973 1.979 1.974 1.978 1.976 0.006 0.006 0.008 0.006 0.006 0.230 0.224 0.237 46 11.176 0.337 0.242 1.975 1.977 1.972 1.977 1.976 0.006 0.006 0.007 0.005 0.005 0.232 0.230 0.229 47 11.205 0.397 0.206 1.973 1.978 1.974 1.980 1.977 0.006 0.006 0.008 0.005 0.006 0.229 0.224 0.237 48 11.191 0.287 0.286 1.976 1.977 1.968 1.976 1.977 0.006 0.005 0.006 0.005 0.005 0.237 0.249 0.231 61 11.167 0.330 0.236 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 11.176 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 0.232 63 11.167 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 64 11.177 0.330 0.239 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.233 0.232 0.233 65 11.169 0.332 0.236 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.228 0.233 66 11.137 0.305 0.246 1.976 1.979 1.975 1.980 1.975 0.005 0.005 0.007 0.005 0.005 0.227 0.217 0.229 67 11.178 0.343 0.232 1.976 1.980 1.973 1.979 1.976 0.006 0.005 0.006 0.005 0.006 0.232 0.231 0.230 68 11.179 0.344 0.231 1.976 1.980 1.973 1.979 1.976 0.006 0.005 0.006 0.005 0.006 0.231 0.231 0.231 69 11.181 0.344 0.232 1.976 1.980 1.973 1.979 1.976 0.006 0.005 0.006 0.005 0.006 0.233 0.232 0.230 70 11.178 0.342 0.232 1.975 1.980 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.232 71 11.174 0.346 0.228 1.976 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.232 0.228 0.229 72 11.175 0.348 0.227 1.976 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.230 0.228 0.231 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 11.169 0.319 0.245 1.975 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 11.169 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 0.233 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 0.227 0.228 0.229 92 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 93 11.184 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 0.372 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 95 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 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 0.201 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 1.955 0.531 0.035 0.210 0.213 0.215 0.095 0.086 0.099 0.109 0.083 0.074 0.091 0.114 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1367 MB siesta: ============================== Begin CG move = 44 ============================== outcoor: Atomic coordinates (fractional): 0.48258579 0.42161811 0.37899426 1 1 O 0.48232196 0.91850957 0.37617258 1 2 O 0.98748127 0.17014592 0.37628374 1 3 O 1.01552843 0.65831534 0.38136834 1 4 O 0.65106201 0.17031550 0.37583844 1 5 O 0.65350742 0.67414662 0.38034294 1 6 O 0.81942474 0.42103860 0.37897768 1 7 O 0.82013301 0.92010557 0.37624796 1 8 O 0.15124326 0.44455715 0.38076965 1 9 O 0.15575614 0.91699257 0.38055117 1 10 O 0.31630757 0.17122414 0.37669261 1 11 O 0.30769241 0.65978943 0.38445269 1 12 O 0.65089127 0.33868807 0.36809826 2 13 Zn 0.65144513 0.83762554 0.36745076 2 14 Zn 0.98243340 0.33723038 0.36961250 2 15 Zn 0.99039476 0.83885753 0.36892482 2 16 Zn 0.31876321 0.33779614 0.36842767 2 17 Zn 0.31692717 0.82925775 0.36946731 2 18 Zn 0.48359029 0.08686170 0.36658584 2 19 Zn 0.49139793 0.58764163 0.36950401 2 20 Zn 0.15211756 0.07928304 0.36770574 2 21 Zn 0.10997902 0.57697712 0.34903565 2 22 Zn 0.81833665 0.08758498 0.36617293 2 23 Zn 0.81553494 0.58735061 0.36976287 2 24 Zn 0.65163337 0.33154366 0.32383708 1 25 O 0.65102312 0.82854421 0.32364842 1 26 O 0.98664951 0.33837627 0.32551797 1 27 O 0.98769470 0.82740855 0.32547726 1 28 O 0.31672420 0.33344539 0.32499086 1 29 O 0.31641164 0.82691345 0.32554070 1 30 O 0.48362074 0.08111708 0.32256672 1 31 O 0.48452921 0.58265837 0.32538973 1 32 O 0.15041039 0.08058117 0.32316127 1 33 O 0.15298554 0.58294872 0.31208168 1 34 O 0.81951495 0.08320236 0.32223768 1 35 O 0.82262528 0.58306651 0.32570573 1 36 O 0.81729857 0.41478397 0.31049262 2 37 Zn 0.81885768 0.91319922 0.31071805 2 38 Zn 0.15236703 0.40236141 0.30753445 2 39 Zn 0.15186830 0.91253908 0.30983494 2 40 Zn 0.48464690 0.41438436 0.31098342 2 41 Zn 0.48344999 0.91251469 0.31016113 2 42 Zn 0.65082545 0.16447804 0.30891074 2 43 Zn 0.65182369 0.66219488 0.30959264 2 44 Zn 0.31729434 0.16582321 0.30939952 2 45 Zn 0.33224635 0.67065909 0.30729232 2 46 Zn 0.98533836 0.17223835 0.30963466 2 47 Zn 0.97126770 0.67185377 0.30660500 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 0.16417000 0.58665564 0.39634529 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) Density Matrix sparsity pattern changed. Dipole moment in unit cell = -0.0000 0.0000 -5.5529 D Electric field for dipole correction = 0.000000 -0.000000 0.001535 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117980.3405 -117980.1232 -117980.2073 0.0635 -4.9697 Dipole moment in unit cell = -0.0000 0.0000 -37.0770 D Electric field for dipole correction = 0.000000 -0.000000 0.010248 Ry/Bohr/e siesta: 2 -118173.9138 -117975.6878 -117975.7773 3.3281 -2.3612 Dipole moment in unit cell = -0.0000 0.0000 -5.8790 D Electric field for dipole correction = 0.000000 -0.000000 0.001625 Ry/Bohr/e siesta: 3 -117980.2880 -117980.1114 -117980.2123 0.0699 -4.9516 Dipole moment in unit cell = -0.0000 0.0000 -6.0111 D Electric field for dipole correction = 0.000000 -0.000000 0.001661 Ry/Bohr/e siesta: 4 -117980.2817 -117980.1065 -117980.1953 0.0760 -4.9427 Dipole moment in unit cell = -0.0000 0.0000 -6.1611 D Electric field for dipole correction = 0.000000 -0.000000 0.001703 Ry/Bohr/e siesta: 5 -117980.2798 -117980.1022 -117980.1885 0.0788 -4.9339 Dipole moment in unit cell = -0.0000 0.0000 -6.1882 D Electric field for dipole correction = 0.000000 -0.000000 0.001710 Ry/Bohr/e siesta: 6 -117980.2770 -117980.1055 -117980.1888 0.0723 -4.9407 Dipole moment in unit cell = -0.0000 0.0000 -6.0536 D Electric field for dipole correction = 0.000000 -0.000000 0.001673 Ry/Bohr/e siesta: 7 -117980.2778 -117980.1236 -117980.2069 0.0472 -4.9744 Dipole moment in unit cell = -0.0000 0.0000 -6.2605 D Electric field for dipole correction = 0.000000 -0.000000 0.001730 Ry/Bohr/e siesta: 8 -117980.2755 -117980.1255 -117980.2133 0.0376 -4.9701 Dipole moment in unit cell = -0.0000 0.0000 -6.3597 D Electric field for dipole correction = 0.000000 -0.000000 0.001758 Ry/Bohr/e siesta: 9 -117980.2746 -117980.1305 -117980.2151 0.0368 -4.9609 Dipole moment in unit cell = -0.0000 0.0000 -6.3639 D Electric field for dipole correction = 0.000000 -0.000000 0.001759 Ry/Bohr/e siesta: 10 -117980.2756 -117980.1372 -117980.2199 0.0204 -4.9730 Dipole moment in unit cell = -0.0000 0.0000 -6.3750 D Electric field for dipole correction = 0.000000 -0.000000 0.001762 Ry/Bohr/e siesta: 11 -117980.2728 -117980.1505 -117980.2340 0.0111 -4.9691 Dipole moment in unit cell = -0.0000 0.0000 -6.3761 D Electric field for dipole correction = 0.000000 -0.000000 0.001762 Ry/Bohr/e siesta: 12 -117980.2726 -117980.1528 -117980.2370 0.0118 -4.9674 Dipole moment in unit cell = -0.0000 0.0000 -6.3350 D Electric field for dipole correction = 0.000000 -0.000000 0.001751 Ry/Bohr/e siesta: 13 -117980.2714 -117980.1653 -117980.2495 0.0083 -4.9647 Dipole moment in unit cell = -0.0000 0.0000 -6.3339 D Electric field for dipole correction = 0.000000 -0.000000 0.001751 Ry/Bohr/e siesta: 14 -117980.2713 -117980.1669 -117980.2510 0.0083 -4.9647 Dipole moment in unit cell = -0.0000 0.0000 -6.2788 D Electric field for dipole correction = 0.000000 -0.000000 0.001735 Ry/Bohr/e siesta: 15 -117980.2704 -117980.1941 -117980.2782 0.0040 -4.9562 Dipole moment in unit cell = -0.0000 0.0000 -6.2783 D Electric field for dipole correction = 0.000000 -0.000000 0.001735 Ry/Bohr/e siesta: 16 -117980.2705 -117980.1973 -117980.2815 0.0037 -4.9548 Dipole moment in unit cell = -0.0000 0.0000 -6.2708 D Electric field for dipole correction = 0.000000 -0.000000 0.001733 Ry/Bohr/e siesta: 17 -117980.2702 -117980.2067 -117980.2908 0.0014 -4.9540 Dipole moment in unit cell = -0.0000 0.0000 -6.2646 D Electric field for dipole correction = 0.000000 -0.000000 0.001732 Ry/Bohr/e siesta: 18 -117980.2701 -117980.2082 -117980.2925 0.0014 -4.9544 Dipole moment in unit cell = -0.0000 0.0000 -6.2630 D Electric field for dipole correction = 0.000000 -0.000000 0.001731 Ry/Bohr/e siesta: 19 -117980.2702 -117980.2242 -117980.3085 0.0020 -4.9537 Dipole moment in unit cell = -0.0000 0.0000 -6.2624 D Electric field for dipole correction = 0.000000 -0.000000 0.001731 Ry/Bohr/e siesta: 20 -117980.2702 -117980.2276 -117980.3118 0.0013 -4.9535 Dipole moment in unit cell = -0.0000 0.0000 -6.2639 D Electric field for dipole correction = 0.000000 -0.000000 0.001731 Ry/Bohr/e siesta: 21 -117980.2702 -117980.2324 -117980.3166 0.0009 -4.9535 Dipole moment in unit cell = -0.0000 0.0000 -6.2668 D Electric field for dipole correction = 0.000000 -0.000000 0.001732 Ry/Bohr/e siesta: 22 -117980.2701 -117980.2372 -117980.3214 0.0010 -4.9537 Dipole moment in unit cell = -0.0000 0.0000 -6.2678 D Electric field for dipole correction = 0.000000 -0.000000 0.001732 Ry/Bohr/e siesta: 23 -117980.2701 -117980.2387 -117980.3229 0.0009 -4.9538 Dipole moment in unit cell = -0.0000 0.0000 -6.2696 D Electric field for dipole correction = 0.000000 -0.000000 0.001733 Ry/Bohr/e siesta: 24 -117980.2701 -117980.2441 -117980.3282 0.0007 -4.9538 Dipole moment in unit cell = -0.0000 0.0000 -6.2690 D Electric field for dipole correction = 0.000000 -0.000000 0.001733 Ry/Bohr/e siesta: 25 -117980.2701 -117980.2475 -117980.3317 0.0008 -4.9536 Dipole moment in unit cell = -0.0000 0.0000 -6.2706 D Electric field for dipole correction = 0.000000 -0.000000 0.001733 Ry/Bohr/e siesta: 26 -117980.2701 -117980.2548 -117980.3390 0.0005 -4.9532 Dipole moment in unit cell = -0.0000 0.0000 -6.2705 D Electric field for dipole correction = 0.000000 -0.000000 0.001733 Ry/Bohr/e siesta: 27 -117980.2701 -117980.2557 -117980.3399 0.0005 -4.9533 Dipole moment in unit cell = -0.0000 0.0000 -6.2705 D Electric field for dipole correction = 0.000000 -0.000000 0.001733 Ry/Bohr/e siesta: 28 -117980.2701 -117980.2577 -117980.3419 0.0004 -4.9536 Dipole moment in unit cell = -0.0000 0.0000 -6.2747 D Electric field for dipole correction = 0.000000 -0.000000 0.001734 Ry/Bohr/e siesta: E_KS(eV) = -117980.2619 siesta: Atomic forces (eV/Ang): 1 0.136920 -0.091997 -0.052249 2 0.089071 0.078079 -0.036660 3 0.057059 -0.109824 -0.014971 4 -0.188936 -0.053859 0.097782 5 0.010232 -0.094974 0.018175 6 0.113919 -0.062277 -0.024067 7 -0.190845 0.193138 0.051415 8 0.075196 -0.128407 -0.060745 9 -0.003618 -0.125610 -0.115844 10 -0.089678 -0.126130 -0.067898 11 -0.134460 -0.097269 -0.057375 12 0.297222 0.086110 0.014510 13 -0.035769 0.033184 -0.060995 14 0.001342 0.091981 -0.007055 15 0.170328 -0.139479 -0.057346 16 -0.037129 -0.026093 0.023855 17 0.036052 0.011469 -0.148871 18 0.044542 0.134019 -0.035714 19 -0.045417 -0.017425 -0.029901 20 -0.026709 -0.016928 0.027906 21 -0.003666 0.096453 -0.096126 22 -0.426543 -0.091738 0.005089 23 0.076112 0.001281 -0.116881 24 -0.068878 0.056402 0.030864 25 0.005499 -0.046659 0.041147 26 0.055116 0.049446 -0.008577 27 0.073842 0.037637 0.062414 28 -0.081577 0.035102 0.010489 29 -0.075182 -0.044311 -0.039053 30 0.012128 0.130613 0.001338 31 0.041740 0.024180 0.035806 32 0.016391 0.061485 -0.018188 33 -0.043699 0.087544 0.018314 34 -0.002179 -0.019149 -0.027614 35 0.022997 0.007628 0.050778 36 0.087505 0.042513 0.008487 37 0.030972 -0.032486 -0.018308 38 -0.028943 0.017270 0.027616 39 0.055281 0.042586 -0.025460 40 -0.006918 0.068482 0.012563 41 -0.051252 -0.031835 -0.153861 42 0.020054 0.015474 0.052816 43 -0.001713 -0.042200 0.074096 44 -0.016958 -0.001527 -0.036859 45 0.001282 -0.078205 0.010804 46 -0.047863 0.014701 0.092680 47 -0.005663 -0.440352 -0.024451 48 0.006744 0.122163 0.001779 49 0.063033 0.083559 0.676735 50 0.073813 -0.134978 0.602465 51 -0.015005 -0.262424 -0.537239 52 0.008641 -0.118150 0.493733 53 -0.048162 0.057550 0.711968 54 -0.070327 -0.109553 0.502243 55 -0.009812 0.030686 0.425649 56 0.040096 -0.089107 0.808526 57 0.048571 0.162764 0.596485 58 -0.229561 0.143118 -0.377039 59 -0.044802 0.084630 0.612831 60 0.209821 0.141980 -0.070865 61 -0.021485 0.012714 0.188342 62 -0.095979 -0.059478 -0.072793 63 0.025201 0.044675 0.136551 64 0.041891 -0.071034 -0.024301 65 0.005823 0.055510 0.137643 66 0.061723 -0.000093 0.281901 67 0.106116 -0.069818 -0.131580 68 0.032601 0.044375 -0.150526 69 -0.062107 -0.089363 -0.160103 70 -0.056055 0.122524 -0.158067 71 -0.038177 -0.061628 0.006641 72 0.027665 0.050777 0.002247 73 0.009131 0.000551 -0.059971 74 0.012550 0.014200 -0.019949 75 -0.004358 -0.003212 -0.052149 76 0.000069 0.016824 -0.034999 77 -0.000494 -0.006932 -0.042517 78 -0.007371 0.015065 0.033305 79 -0.006271 0.014698 -0.012825 80 -0.011250 -0.008774 0.005017 81 0.001393 0.019876 -0.009356 82 0.014127 -0.016848 0.008465 83 0.008004 0.011041 -0.011008 84 -0.001054 -0.013562 0.007501 85 -0.004424 0.034788 0.103225 86 -0.013232 0.044620 0.069466 87 0.002088 0.042376 0.109599 88 0.015947 0.041629 0.086231 89 0.000122 0.033774 0.114068 90 -0.005889 0.035698 0.096853 91 0.003024 -0.040276 -0.103955 92 0.001048 -0.011403 -0.108440 93 -0.004713 -0.028027 -0.100955 94 -0.002988 -0.009510 -0.097675 95 0.000766 -0.025180 -0.096562 96 0.001343 -0.005617 -0.098360 97 -0.001312 0.022135 0.151817 98 -0.002970 0.019700 0.160183 99 0.001319 0.023674 0.152965 100 0.003010 0.020263 0.161499 101 0.000451 0.021470 0.150235 102 0.001552 0.020775 0.155929 103 0.003704 -0.014397 0.013166 104 0.003291 -0.020404 0.013828 105 -0.002217 -0.015058 0.010139 106 -0.001592 -0.019862 0.011138 107 -0.001065 -0.011205 0.017209 108 -0.000533 -0.018481 0.015667 109 0.000777 -0.169908 -0.167537 110 0.002217 -0.171217 -0.170080 111 0.000336 -0.169084 -0.168372 112 0.000372 -0.169232 -0.173748 113 -0.002162 -0.168343 -0.168271 114 -0.003515 -0.171089 -0.171145 115 -0.002091 0.067654 -0.202836 116 -0.001836 0.072310 -0.204194 117 -0.000950 0.068026 -0.200618 118 -0.001085 0.069104 -0.203592 119 0.002737 0.065334 -0.203065 120 0.001081 0.071692 -0.203355 121 -0.000442 0.067229 -0.342321 122 -0.000759 0.066658 -0.338772 123 0.000447 0.068217 -0.336555 124 0.000992 0.067482 -0.335423 125 -0.000131 0.067147 -0.349599 126 -0.000017 0.064933 -0.349756 127 -0.000044 -0.030060 -0.205430 128 -0.000132 -0.030626 -0.207682 129 0.000059 -0.030879 -0.210353 130 0.000133 -0.031057 -0.209922 131 -0.000006 -0.028752 -0.197073 132 -0.000076 -0.028958 -0.196114 133 0.058925 0.209087 0.076829 ---------------------------------------- Tot 0.043513 -0.400477 -0.703101 ---------------------------------------- Max 0.808526 Res 0.137941 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.440352 constrained Stress-tensor-Voigt (kbar): -17.46 -17.43 -7.78 -0.03 -0.43 0.13 (Free)E + p*V (eV/cell) -117933.2878 Target enthalpy (eV/cell) -117980.3461 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 1.851 -0.029 1.633 1.915 1.666 -0.076 -0.145 -0.079 0.006 0.006 0.004 0.006 0.006 2 6.742 1.847 -0.026 1.642 1.892 1.648 -0.077 -0.136 -0.076 0.006 0.006 0.003 0.006 0.007 3 6.744 1.847 -0.026 1.656 1.908 1.621 -0.073 -0.138 -0.078 0.006 0.006 0.003 0.006 0.007 4 6.744 1.834 -0.029 1.762 1.671 1.748 -0.095 -0.076 -0.100 0.008 0.006 0.004 0.007 0.006 5 6.732 1.850 -0.026 1.640 1.899 1.625 -0.075 -0.136 -0.074 0.007 0.006 0.004 0.006 0.007 6 6.759 1.855 -0.031 1.626 1.911 1.661 -0.077 -0.140 -0.075 0.006 0.006 0.004 0.006 0.006 7 6.771 1.845 -0.028 1.638 1.930 1.660 -0.076 -0.147 -0.078 0.006 0.006 0.004 0.006 0.006 8 6.747 1.847 -0.027 1.645 1.905 1.638 -0.078 -0.138 -0.074 0.006 0.006 0.004 0.006 0.006 9 6.752 1.824 -0.025 1.738 1.693 1.769 -0.104 -0.082 -0.088 0.004 0.008 0.003 0.004 0.009 10 6.768 1.855 -0.031 1.674 1.909 1.629 -0.080 -0.144 -0.075 0.006 0.006 0.004 0.006 0.006 11 6.739 1.850 -0.027 1.651 1.901 1.625 -0.073 -0.137 -0.078 0.006 0.006 0.003 0.006 0.007 12 6.747 1.803 -0.013 1.734 1.704 1.748 -0.082 -0.078 -0.094 0.007 0.004 0.003 0.006 0.005 25 6.795 1.860 -0.041 1.748 1.755 1.743 -0.100 -0.107 -0.096 0.006 0.007 0.005 0.007 0.006 26 6.791 1.860 -0.040 1.743 1.756 1.743 -0.098 -0.107 -0.098 0.006 0.007 0.005 0.008 0.006 27 6.793 1.862 -0.042 1.760 1.743 1.739 -0.103 -0.106 -0.096 0.007 0.007 0.006 0.007 0.006 28 6.789 1.861 -0.041 1.746 1.738 1.755 -0.098 -0.104 -0.101 0.006 0.007 0.006 0.008 0.006 29 6.796 1.860 -0.041 1.766 1.742 1.739 -0.103 -0.105 -0.095 0.006 0.007 0.006 0.007 0.006 30 6.786 1.861 -0.040 1.748 1.733 1.751 -0.096 -0.103 -0.100 0.006 0.007 0.006 0.007 0.006 31 6.795 1.860 -0.041 1.749 1.753 1.746 -0.099 -0.108 -0.098 0.006 0.008 0.005 0.007 0.006 32 6.787 1.861 -0.040 1.743 1.738 1.751 -0.098 -0.104 -0.097 0.006 0.007 0.006 0.007 0.006 33 6.780 1.859 -0.038 1.736 1.749 1.740 -0.095 -0.106 -0.097 0.006 0.007 0.005 0.007 0.006 34 6.808 1.888 -0.056 1.795 1.670 1.775 -0.114 -0.079 -0.111 0.007 0.009 0.007 0.009 0.007 35 6.796 1.860 -0.041 1.744 1.759 1.747 -0.098 -0.108 -0.099 0.006 0.008 0.005 0.007 0.006 36 6.780 1.863 -0.040 1.752 1.732 1.740 -0.099 -0.102 -0.099 0.006 0.007 0.006 0.007 0.006 49 6.811 1.855 -0.041 1.760 1.750 1.762 -0.102 -0.104 -0.102 0.007 0.007 0.006 0.007 0.006 50 6.810 1.855 -0.040 1.763 1.751 1.756 -0.102 -0.105 -0.101 0.007 0.007 0.006 0.007 0.006 51 6.835 1.857 -0.046 1.780 1.758 1.770 -0.109 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.815 1.855 -0.041 1.768 1.749 1.760 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 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 54 6.814 1.855 -0.041 1.766 1.750 1.760 -0.103 -0.104 -0.102 0.007 0.008 0.006 0.007 0.006 55 6.815 1.856 -0.041 1.760 1.757 1.761 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.808 1.856 -0.041 1.758 1.753 1.757 -0.101 -0.107 -0.101 0.007 0.007 0.006 0.007 0.007 57 6.809 1.856 -0.041 1.756 1.754 1.760 -0.101 -0.107 -0.101 0.006 0.007 0.006 0.008 0.007 58 6.835 1.857 -0.046 1.772 1.760 1.777 -0.108 -0.105 -0.108 0.007 0.008 0.006 0.008 0.007 59 6.811 1.856 -0.041 1.757 1.755 1.759 -0.101 -0.107 -0.101 0.007 0.008 0.006 0.008 0.007 60 6.829 1.857 -0.044 1.766 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 1.765 1.766 -0.107 -0.107 -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 6.830 1.855 -0.043 1.770 1.766 1.766 -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 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.830 1.854 -0.043 1.772 1.763 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 1.765 1.749 1.767 -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 -0.041 1.765 1.749 1.767 -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 1.748 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 6.816 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 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 11.149 0.340 0.236 1.962 1.977 1.965 1.977 1.952 0.010 0.008 0.010 0.008 0.010 0.230 0.233 0.231 14 11.143 0.329 0.245 1.960 1.974 1.964 1.975 1.949 0.010 0.008 0.011 0.009 0.010 0.228 0.237 0.234 15 11.163 0.356 0.231 1.964 1.976 1.970 1.982 1.962 0.009 0.008 0.009 0.006 0.008 0.238 0.233 0.213 16 11.164 0.362 0.229 1.961 1.981 1.970 1.974 1.968 0.008 0.006 0.009 0.008 0.009 0.207 0.233 0.239 17 11.154 0.354 0.230 1.965 1.975 1.969 1.980 1.962 0.009 0.009 0.009 0.006 0.009 0.232 0.233 0.213 18 11.150 0.346 0.230 1.957 1.978 1.969 1.975 1.969 0.009 0.007 0.010 0.008 0.009 0.214 0.235 0.234 19 11.135 0.330 0.243 1.950 1.974 1.962 1.974 1.956 0.011 0.009 0.011 0.009 0.011 0.231 0.233 0.229 20 11.161 0.356 0.229 1.970 1.977 1.972 1.977 1.959 0.008 0.007 0.009 0.008 0.008 0.226 0.235 0.220 21 11.148 0.340 0.239 1.942 1.974 1.964 1.977 1.966 0.010 0.009 0.011 0.008 0.011 0.234 0.236 0.225 22 11.195 0.316 0.353 1.981 1.977 1.945 1.966 1.983 0.005 0.010 0.007 0.008 0.005 0.221 0.210 0.208 23 11.140 0.329 0.244 1.951 1.974 1.964 1.973 1.958 0.011 0.009 0.011 0.009 0.011 0.231 0.235 0.230 24 11.186 0.377 0.225 1.971 1.979 1.973 1.979 1.963 0.008 0.007 0.009 0.006 0.008 0.231 0.234 0.218 37 11.206 0.400 0.205 1.975 1.979 1.974 1.978 1.974 0.006 0.005 0.007 0.006 0.006 0.229 0.226 0.236 38 11.198 0.391 0.208 1.975 1.979 1.974 1.979 1.973 0.006 0.005 0.008 0.005 0.006 0.235 0.224 0.228 39 11.176 0.293 0.275 1.978 1.977 1.970 1.977 1.973 0.005 0.004 0.006 0.006 0.006 0.226 0.241 0.239 40 11.198 0.393 0.207 1.974 1.978 1.972 1.978 1.975 0.006 0.006 0.008 0.006 0.006 0.236 0.225 0.228 41 11.199 0.390 0.209 1.975 1.979 1.974 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.230 0.224 0.235 42 11.194 0.381 0.213 1.975 1.979 1.974 1.979 1.974 0.006 0.006 0.008 0.006 0.006 0.235 0.225 0.230 43 11.185 0.373 0.216 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.230 0.223 0.233 44 11.217 0.404 0.204 1.977 1.979 1.975 1.978 1.973 0.006 0.006 0.008 0.006 0.006 0.234 0.227 0.236 45 11.201 0.389 0.210 1.973 1.979 1.974 1.978 1.976 0.006 0.006 0.008 0.006 0.006 0.230 0.224 0.237 46 11.176 0.335 0.243 1.975 1.977 1.972 1.977 1.976 0.006 0.006 0.007 0.005 0.005 0.232 0.231 0.229 47 11.203 0.395 0.207 1.973 1.978 1.974 1.979 1.977 0.006 0.006 0.008 0.005 0.006 0.229 0.224 0.236 48 11.188 0.290 0.282 1.976 1.977 1.969 1.977 1.977 0.006 0.005 0.006 0.005 0.005 0.237 0.247 0.231 61 11.167 0.330 0.236 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 11.176 0.329 0.240 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.233 0.233 0.232 63 11.167 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 64 11.176 0.330 0.239 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.233 0.232 0.233 65 11.169 0.332 0.236 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.228 0.233 66 11.138 0.306 0.246 1.976 1.979 1.975 1.980 1.975 0.005 0.005 0.007 0.005 0.005 0.228 0.217 0.229 67 11.178 0.343 0.232 1.976 1.980 1.973 1.979 1.976 0.006 0.005 0.006 0.005 0.006 0.232 0.231 0.230 68 11.179 0.344 0.231 1.976 1.980 1.973 1.979 1.976 0.006 0.005 0.006 0.005 0.006 0.231 0.231 0.231 69 11.180 0.344 0.231 1.976 1.980 1.973 1.979 1.976 0.006 0.005 0.006 0.005 0.006 0.233 0.231 0.230 70 11.178 0.343 0.232 1.975 1.980 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.232 71 11.173 0.346 0.228 1.976 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.232 0.228 0.229 72 11.175 0.348 0.227 1.976 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.230 0.228 0.231 85 11.170 0.321 0.244 1.974 1.981 1.973 1.981 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.169 0.320 0.245 1.975 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 1.981 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 0.233 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 0.227 0.228 0.229 92 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 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 0.372 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 95 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 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 0.201 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 1.977 0.552 0.033 0.214 0.210 0.217 0.096 0.087 0.100 0.107 0.081 0.075 0.091 0.113 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 15. Mean atomic displacement = 0.0222 * Maximum dynamic memory allocated = 1372 MB siesta: ============================== Begin CG move = 45 ============================== outcoor: Atomic coordinates (fractional): 0.48153876 0.42089693 0.37889872 1 1 O 0.48131939 0.91845488 0.37588797 1 2 O 0.98702359 0.16995618 0.37608292 1 3 O 1.01665172 0.65855492 0.38102641 1 4 O 0.65090337 0.17028570 0.37586294 1 5 O 0.65316941 0.67435162 0.38039563 1 6 O 0.81826735 0.42141724 0.37914994 1 7 O 0.81995813 0.92043767 0.37618451 1 8 O 0.15026386 0.44454909 0.38018489 1 9 O 0.15512708 0.91676176 0.38044876 1 10 O 0.31642829 0.17114419 0.37679097 1 11 O 0.30935180 0.66013698 0.38451381 1 12 O 0.65041936 0.33891201 0.36819679 2 13 Zn 0.65099147 0.83806912 0.36738344 2 14 Zn 0.98213414 0.33681140 0.36960248 2 15 Zn 0.99009168 0.83933566 0.36865291 2 16 Zn 0.31793427 0.33782843 0.36777486 2 17 Zn 0.31617366 0.82948325 0.36949502 2 18 Zn 0.48369218 0.08684128 0.36653622 2 19 Zn 0.49065679 0.58736698 0.36949636 2 20 Zn 0.15219509 0.07984588 0.36756911 2 21 Zn 0.09972292 0.57622096 0.34839415 2 22 Zn 0.81786959 0.08777032 0.36613234 2 23 Zn 0.81515032 0.58738643 0.36982008 2 24 Zn 0.65180972 0.33126336 0.32408476 1 25 O 0.65131494 0.82871502 0.32361485 1 26 O 0.98672098 0.33980883 0.32567443 1 27 O 0.98748325 0.82750837 0.32532327 1 28 O 0.31655957 0.33329579 0.32469804 1 29 O 0.31613709 0.82697772 0.32560783 1 30 O 0.48356362 0.08116278 0.32250421 1 31 O 0.48515531 0.58270553 0.32551515 1 32 O 0.14999360 0.08114288 0.32312685 1 33 O 0.15345360 0.58282158 0.31164993 1 34 O 0.82019266 0.08382561 0.32223527 1 35 O 0.82286266 0.58278517 0.32586391 1 36 O 0.81675512 0.41460189 0.31033540 2 37 Zn 0.81883917 0.91357389 0.31060000 2 38 Zn 0.15259013 0.40235212 0.30742553 2 39 Zn 0.15168403 0.91271296 0.30976402 2 40 Zn 0.48467361 0.41441540 0.31105975 2 41 Zn 0.48340894 0.91247836 0.31031929 2 42 Zn 0.65090845 0.16437534 0.30897545 2 43 Zn 0.65194593 0.66233556 0.30960160 2 44 Zn 0.31740828 0.16560185 0.30931064 2 45 Zn 0.33259140 0.67069091 0.30734035 2 46 Zn 0.98528115 0.17238976 0.30972386 2 47 Zn 0.97082329 0.67201761 0.30641822 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 0.16535115 0.58646493 0.39570991 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 -6.9235 D Electric field for dipole correction = 0.000000 -0.000000 0.001914 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117980.3406 -117980.4102 -117980.4944 0.0402 -4.9367 Dipole moment in unit cell = 0.0000 -0.0000 3.0304 D Electric field for dipole correction = -0.000000 0.000000 -0.000838 Ry/Bohr/e siesta: 2 -117991.1318 -117979.8845 -117979.9611 0.9273 -4.0032 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: 3 -117980.3151 -117980.4073 -117980.4709 0.0335 -4.9726 Dipole moment in unit cell = -0.0000 0.0000 -6.4149 D Electric field for dipole correction = 0.000000 -0.000000 0.001773 Ry/Bohr/e siesta: 4 -117980.3128 -117980.4047 -117980.4861 0.0322 -4.9832 Dipole moment in unit cell = -0.0000 0.0000 -6.4515 D Electric field for dipole correction = 0.000000 -0.000000 0.001783 Ry/Bohr/e siesta: 5 -117980.3125 -117980.4045 -117980.4897 0.0322 -4.9802 Dipole moment in unit cell = -0.0000 0.0000 -6.4195 D Electric field for dipole correction = 0.000000 -0.000000 0.001774 Ry/Bohr/e siesta: 6 -117980.3097 -117980.3748 -117980.4591 0.0279 -4.9634 Dipole moment in unit cell = -0.0000 0.0000 -6.4069 D Electric field for dipole correction = 0.000000 -0.000000 0.001771 Ry/Bohr/e siesta: 7 -117980.3091 -117980.3655 -117980.4502 0.0184 -4.9619 Dipole moment in unit cell = -0.0000 0.0000 -6.4068 D Electric field for dipole correction = 0.000000 -0.000000 0.001771 Ry/Bohr/e siesta: 8 -117980.3125 -117980.3205 -117980.4051 0.0141 -4.9461 Dipole moment in unit cell = -0.0000 0.0000 -6.3609 D Electric field for dipole correction = 0.000000 -0.000000 0.001758 Ry/Bohr/e siesta: 9 -117980.3114 -117980.3142 -117980.3975 0.0102 -4.9532 Dipole moment in unit cell = -0.0000 0.0000 -6.3094 D Electric field for dipole correction = 0.000000 -0.000000 0.001744 Ry/Bohr/e siesta: 10 -117980.3109 -117980.3064 -117980.3897 0.0098 -4.9622 Dipole moment in unit cell = -0.0000 0.0000 -6.3229 D Electric field for dipole correction = 0.000000 -0.000000 0.001748 Ry/Bohr/e siesta: 11 -117980.3107 -117980.3035 -117980.3868 0.0054 -4.9618 Dipole moment in unit cell = -0.0000 0.0000 -6.3437 D Electric field for dipole correction = 0.000000 -0.000000 0.001753 Ry/Bohr/e siesta: 12 -117980.3098 -117980.3021 -117980.3852 0.0044 -4.9635 Dipole moment in unit cell = -0.0000 0.0000 -6.3587 D Electric field for dipole correction = 0.000000 -0.000000 0.001758 Ry/Bohr/e siesta: 13 -117980.3094 -117980.3015 -117980.3848 0.0076 -4.9660 Dipole moment in unit cell = -0.0000 0.0000 -6.3884 D Electric field for dipole correction = 0.000000 -0.000000 0.001766 Ry/Bohr/e siesta: 14 -117980.3090 -117980.3008 -117980.3840 0.0046 -4.9661 Dipole moment in unit cell = -0.0000 0.0000 -6.3925 D Electric field for dipole correction = 0.000000 -0.000000 0.001767 Ry/Bohr/e siesta: 15 -117980.3087 -117980.3012 -117980.3843 0.0017 -4.9677 Dipole moment in unit cell = -0.0000 0.0000 -6.3971 D Electric field for dipole correction = 0.000000 -0.000000 0.001768 Ry/Bohr/e siesta: 16 -117980.3087 -117980.3014 -117980.3846 0.0012 -4.9677 Dipole moment in unit cell = -0.0000 0.0000 -6.4033 D Electric field for dipole correction = 0.000000 -0.000000 0.001770 Ry/Bohr/e siesta: 17 -117980.3085 -117980.3031 -117980.3864 0.0012 -4.9679 Dipole moment in unit cell = -0.0000 0.0000 -6.4040 D Electric field for dipole correction = 0.000000 -0.000000 0.001770 Ry/Bohr/e siesta: 18 -117980.3085 -117980.3033 -117980.3867 0.0009 -4.9678 Dipole moment in unit cell = -0.0000 0.0000 -6.3955 D Electric field for dipole correction = 0.000000 -0.000000 0.001768 Ry/Bohr/e siesta: 19 -117980.3084 -117980.3046 -117980.3879 0.0007 -4.9685 Dipole moment in unit cell = -0.0000 0.0000 -6.3942 D Electric field for dipole correction = 0.000000 -0.000000 0.001767 Ry/Bohr/e siesta: 20 -117980.3084 -117980.3047 -117980.3882 0.0005 -4.9685 Dipole moment in unit cell = -0.0000 0.0000 -6.3893 D Electric field for dipole correction = 0.000000 -0.000000 0.001766 Ry/Bohr/e siesta: 21 -117980.3084 -117980.3055 -117980.3890 0.0005 -4.9684 Dipole moment in unit cell = -0.0000 0.0000 -6.3889 D Electric field for dipole correction = 0.000000 -0.000000 0.001766 Ry/Bohr/e siesta: E_KS(eV) = -117980.3057 siesta: Atomic forces (eV/Ang): 1 0.129292 -0.020735 -0.072817 2 0.184820 0.111729 0.018743 3 0.080315 -0.120462 0.034292 4 -0.384537 0.035156 0.153723 5 -0.002630 -0.074344 0.021384 6 0.094786 -0.059534 -0.071267 7 0.004335 0.093877 0.050514 8 0.045707 -0.172385 -0.059279 9 0.035699 -0.116054 -0.079597 10 -0.102888 0.011687 -0.051061 11 -0.133744 -0.019437 -0.101235 12 0.267011 0.122907 0.084793 13 -0.000543 -0.041472 -0.053858 14 0.060009 -0.022940 0.043357 15 0.041888 0.034774 0.004281 16 -0.089872 -0.068576 -0.054128 17 0.097538 -0.042712 0.007432 18 0.084377 -0.003136 -0.048140 19 -0.087666 0.023424 -0.022581 20 0.004312 0.036742 0.074829 21 -0.007339 -0.058311 -0.008906 22 -0.342764 -0.198698 -0.072720 23 0.119378 -0.039172 -0.116349 24 -0.157617 0.084828 0.070745 25 -0.030057 -0.012921 -0.053030 26 0.061200 0.040943 -0.009947 27 0.051506 -0.047726 -0.002699 28 -0.090739 0.019630 0.001075 29 -0.032557 -0.086901 -0.048766 30 0.009649 0.140296 -0.050797 31 0.054566 0.032105 0.053433 32 -0.015867 0.055641 -0.075152 33 0.023457 0.029136 0.014684 34 -0.084559 -0.002448 0.288698 35 -0.063473 -0.053288 0.037703 36 0.163246 0.054279 -0.056817 37 0.080781 -0.062363 -0.018864 38 -0.034735 0.011109 0.029365 39 0.005854 0.079009 0.031484 40 0.043833 0.056609 0.043816 41 0.008621 -0.030436 -0.176897 42 -0.005782 0.008699 0.052020 43 -0.000712 -0.027112 0.050563 44 -0.026703 -0.013661 -0.034766 45 -0.025024 -0.115504 0.017665 46 -0.048528 -0.001058 0.124951 47 0.019457 -0.332657 -0.063580 48 -0.007331 0.150693 -0.064181 49 0.056109 0.088709 0.671171 50 0.076878 -0.132832 0.584629 51 -0.024309 -0.282981 -0.626047 52 0.003139 -0.113812 0.480229 53 -0.035383 0.057972 0.732868 54 -0.069080 -0.111824 0.530663 55 -0.004578 0.037741 0.444136 56 0.054503 -0.095964 0.825646 57 0.046957 0.172998 0.614195 58 -0.255255 0.151804 -0.464652 59 -0.046813 0.080682 0.592562 60 0.228633 0.149093 -0.069857 61 -0.021215 0.021766 0.185546 62 -0.101540 -0.052821 -0.093776 63 0.027822 0.034958 0.140810 64 0.029894 -0.070823 -0.025314 65 0.003349 0.061821 0.134440 66 0.077566 -0.004107 0.301585 67 0.105043 -0.067990 -0.132028 68 0.046196 0.039653 -0.145018 69 -0.044993 -0.099363 -0.168216 70 -0.053633 0.128137 -0.169355 71 -0.054558 -0.071554 -0.004987 72 0.011809 0.058572 0.002643 73 0.009612 -0.000558 -0.059927 74 0.013350 0.012621 -0.013620 75 -0.004220 -0.001854 -0.054690 76 0.002311 0.016372 -0.035997 77 -0.000971 -0.007583 -0.042265 78 -0.010392 0.015881 0.034709 79 -0.005706 0.014737 -0.013870 80 -0.013531 -0.008121 0.002085 81 -0.001563 0.021883 -0.007842 82 0.013785 -0.017857 0.012785 83 0.010397 0.012532 -0.008786 84 0.001572 -0.014996 0.007718 85 -0.004258 0.034075 0.104300 86 -0.011698 0.044841 0.067159 87 0.002841 0.042059 0.110121 88 0.016773 0.042786 0.088223 89 -0.000815 0.032461 0.115112 90 -0.008263 0.036804 0.095969 91 0.004029 -0.040672 -0.103086 92 0.003203 -0.011176 -0.108477 93 -0.004721 -0.029500 -0.103142 94 -0.004194 -0.008822 -0.098015 95 -0.000243 -0.024817 -0.095862 96 0.000383 -0.005182 -0.096037 97 -0.001505 0.022137 0.150760 98 -0.003128 0.019414 0.159342 99 0.001259 0.023795 0.152416 100 0.002720 0.020247 0.161615 101 0.000651 0.021694 0.149506 102 0.002017 0.020591 0.155580 103 0.003741 -0.014223 0.013108 104 0.003500 -0.020597 0.013488 105 -0.002048 -0.015177 0.009553 106 -0.001386 -0.020061 0.010262 107 -0.001280 -0.011221 0.016917 108 -0.000970 -0.018674 0.015071 109 0.000651 -0.170057 -0.167094 110 0.002065 -0.171348 -0.169834 111 0.000538 -0.169141 -0.168083 112 0.000708 -0.169301 -0.173685 113 -0.002221 -0.168337 -0.167944 114 -0.003692 -0.171152 -0.171340 115 -0.001984 0.067660 -0.202714 116 -0.001695 0.072674 -0.204197 117 -0.001175 0.068052 -0.200461 118 -0.001320 0.069374 -0.203332 119 0.002851 0.065354 -0.202726 120 0.001176 0.071927 -0.202894 121 -0.000389 0.067296 -0.342593 122 -0.000705 0.066646 -0.339007 123 0.000487 0.068315 -0.336798 124 0.001051 0.067461 -0.335609 125 -0.000183 0.067265 -0.349871 126 -0.000107 0.064909 -0.349924 127 -0.000038 -0.030046 -0.205496 128 -0.000122 -0.030627 -0.207736 129 0.000063 -0.030845 -0.210418 130 0.000141 -0.031042 -0.209979 131 -0.000012 -0.028722 -0.197138 132 -0.000093 -0.028955 -0.196162 133 0.159645 0.170106 -0.083842 ---------------------------------------- Tot 0.219404 -0.659632 -0.610702 ---------------------------------------- Max 0.825646 Res 0.141539 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.384537 constrained Stress-tensor-Voigt (kbar): -17.66 -17.35 -7.91 -0.04 -0.44 0.06 (Free)E + p*V (eV/cell) -117933.0573 Target enthalpy (eV/cell) -117980.3892 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 1.851 -0.029 1.631 1.913 1.666 -0.076 -0.144 -0.079 0.006 0.006 0.004 0.006 0.006 2 6.743 1.847 -0.027 1.641 1.894 1.649 -0.077 -0.136 -0.076 0.006 0.006 0.003 0.006 0.007 3 6.746 1.846 -0.027 1.657 1.910 1.621 -0.073 -0.138 -0.078 0.006 0.006 0.003 0.006 0.007 4 6.752 1.837 -0.031 1.764 1.671 1.756 -0.097 -0.076 -0.102 0.008 0.006 0.004 0.007 0.006 5 6.732 1.850 -0.026 1.639 1.900 1.625 -0.076 -0.136 -0.074 0.007 0.006 0.004 0.006 0.007 6 6.756 1.855 -0.031 1.623 1.909 1.661 -0.076 -0.139 -0.075 0.006 0.006 0.004 0.006 0.006 7 6.769 1.845 -0.028 1.635 1.929 1.660 -0.075 -0.147 -0.079 0.006 0.006 0.004 0.006 0.006 8 6.746 1.848 -0.027 1.644 1.906 1.637 -0.078 -0.138 -0.074 0.006 0.006 0.004 0.006 0.006 9 6.755 1.823 -0.024 1.739 1.698 1.766 -0.104 -0.083 -0.089 0.004 0.008 0.003 0.004 0.009 10 6.767 1.855 -0.031 1.675 1.908 1.628 -0.080 -0.144 -0.074 0.006 0.006 0.004 0.006 0.006 11 6.736 1.851 -0.027 1.650 1.898 1.624 -0.074 -0.137 -0.077 0.006 0.006 0.004 0.006 0.007 12 6.752 1.801 -0.012 1.732 1.710 1.751 -0.082 -0.078 -0.095 0.008 0.004 0.003 0.006 0.005 25 6.794 1.860 -0.041 1.748 1.752 1.743 -0.100 -0.107 -0.096 0.006 0.007 0.005 0.007 0.006 26 6.792 1.860 -0.040 1.743 1.757 1.743 -0.098 -0.107 -0.098 0.006 0.007 0.005 0.008 0.006 27 6.791 1.863 -0.042 1.760 1.742 1.739 -0.103 -0.105 -0.096 0.007 0.007 0.006 0.007 0.006 28 6.790 1.861 -0.041 1.745 1.739 1.757 -0.098 -0.104 -0.102 0.006 0.007 0.006 0.008 0.006 29 6.801 1.860 -0.042 1.769 1.745 1.742 -0.104 -0.106 -0.096 0.007 0.008 0.006 0.008 0.006 30 6.785 1.861 -0.040 1.748 1.733 1.750 -0.096 -0.103 -0.100 0.006 0.007 0.006 0.008 0.006 31 6.797 1.860 -0.041 1.750 1.755 1.745 -0.099 -0.108 -0.098 0.006 0.008 0.005 0.007 0.006 32 6.787 1.861 -0.040 1.743 1.737 1.752 -0.098 -0.103 -0.097 0.006 0.008 0.006 0.007 0.006 33 6.781 1.859 -0.038 1.737 1.749 1.740 -0.096 -0.106 -0.097 0.006 0.007 0.005 0.007 0.006 34 6.803 1.889 -0.056 1.792 1.676 1.766 -0.113 -0.081 -0.110 0.007 0.009 0.007 0.009 0.007 35 6.797 1.860 -0.041 1.745 1.761 1.747 -0.099 -0.109 -0.099 0.006 0.008 0.005 0.007 0.006 36 6.778 1.865 -0.041 1.756 1.730 1.735 -0.099 -0.102 -0.099 0.006 0.007 0.006 0.007 0.006 49 6.812 1.855 -0.041 1.761 1.749 1.763 -0.102 -0.104 -0.103 0.007 0.007 0.006 0.007 0.006 50 6.811 1.855 -0.041 1.764 1.751 1.757 -0.103 -0.105 -0.101 0.007 0.007 0.006 0.007 0.006 51 6.836 1.857 -0.046 1.780 1.758 1.770 -0.109 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.816 1.855 -0.041 1.769 1.749 1.761 -0.104 -0.103 -0.103 0.007 0.008 0.006 0.008 0.006 53 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 54 6.813 1.855 -0.041 1.765 1.750 1.759 -0.103 -0.104 -0.102 0.007 0.008 0.006 0.007 0.006 55 6.814 1.856 -0.041 1.759 1.757 1.760 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.808 1.856 -0.041 1.758 1.752 1.757 -0.101 -0.107 -0.101 0.007 0.007 0.006 0.007 0.007 57 6.809 1.856 -0.041 1.756 1.754 1.760 -0.101 -0.107 -0.101 0.006 0.007 0.006 0.008 0.007 58 6.837 1.858 -0.046 1.773 1.759 1.778 -0.108 -0.105 -0.109 0.007 0.008 0.006 0.008 0.007 59 6.812 1.856 -0.041 1.758 1.756 1.760 -0.102 -0.107 -0.102 0.007 0.008 0.006 0.008 0.007 60 6.828 1.857 -0.044 1.766 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 1.765 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 74 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 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 6.830 1.855 -0.043 1.770 1.766 1.766 -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 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.830 1.854 -0.043 1.772 1.763 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 1.765 1.749 1.767 -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 -0.041 1.765 1.749 1.767 -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 1.748 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 1.767 -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 1.748 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 1.773 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 11.147 0.337 0.238 1.961 1.977 1.965 1.977 1.951 0.010 0.008 0.010 0.008 0.010 0.230 0.233 0.232 14 11.143 0.330 0.245 1.961 1.974 1.964 1.975 1.949 0.010 0.008 0.011 0.009 0.010 0.228 0.237 0.234 15 11.164 0.356 0.231 1.964 1.976 1.970 1.982 1.962 0.009 0.008 0.009 0.006 0.008 0.238 0.233 0.213 16 11.162 0.359 0.231 1.961 1.981 1.970 1.973 1.968 0.008 0.006 0.009 0.008 0.009 0.206 0.233 0.239 17 11.153 0.350 0.231 1.966 1.974 1.969 1.980 1.963 0.009 0.009 0.009 0.006 0.009 0.233 0.233 0.214 18 11.145 0.340 0.233 1.956 1.978 1.969 1.975 1.968 0.009 0.008 0.010 0.008 0.009 0.214 0.235 0.233 19 11.135 0.329 0.244 1.950 1.974 1.963 1.974 1.956 0.011 0.009 0.011 0.009 0.011 0.231 0.233 0.229 20 11.158 0.352 0.230 1.970 1.977 1.971 1.977 1.959 0.008 0.007 0.009 0.008 0.009 0.225 0.235 0.220 21 11.149 0.341 0.238 1.943 1.975 1.964 1.977 1.966 0.010 0.009 0.011 0.008 0.011 0.234 0.236 0.226 22 11.200 0.299 0.365 1.980 1.976 1.949 1.964 1.983 0.005 0.010 0.007 0.008 0.005 0.223 0.214 0.211 23 11.138 0.326 0.246 1.950 1.974 1.964 1.973 1.957 0.011 0.009 0.011 0.009 0.011 0.231 0.235 0.230 24 11.189 0.375 0.228 1.971 1.979 1.973 1.979 1.963 0.008 0.007 0.009 0.006 0.008 0.233 0.235 0.218 37 11.208 0.402 0.204 1.976 1.979 1.974 1.978 1.975 0.006 0.005 0.007 0.006 0.006 0.229 0.226 0.236 38 11.198 0.390 0.208 1.975 1.979 1.974 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.235 0.224 0.228 39 11.173 0.288 0.278 1.978 1.977 1.970 1.977 1.973 0.004 0.003 0.006 0.006 0.006 0.227 0.241 0.239 40 11.198 0.393 0.207 1.974 1.978 1.972 1.978 1.975 0.006 0.006 0.008 0.006 0.006 0.235 0.225 0.228 41 11.200 0.391 0.209 1.975 1.979 1.974 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.230 0.224 0.234 42 11.195 0.382 0.213 1.975 1.979 1.974 1.979 1.974 0.006 0.005 0.008 0.005 0.006 0.235 0.224 0.230 43 11.186 0.374 0.215 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.230 0.223 0.233 44 11.217 0.404 0.205 1.977 1.979 1.975 1.978 1.974 0.006 0.006 0.008 0.006 0.006 0.234 0.227 0.235 45 11.198 0.386 0.211 1.973 1.979 1.974 1.978 1.976 0.006 0.006 0.008 0.006 0.006 0.230 0.224 0.237 46 11.177 0.341 0.240 1.974 1.977 1.972 1.977 1.976 0.006 0.006 0.007 0.005 0.005 0.232 0.230 0.229 47 11.203 0.395 0.207 1.973 1.978 1.974 1.979 1.977 0.006 0.006 0.008 0.005 0.006 0.229 0.224 0.237 48 11.192 0.285 0.288 1.976 1.977 1.968 1.976 1.977 0.006 0.005 0.006 0.005 0.005 0.238 0.249 0.232 61 11.167 0.330 0.236 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.227 0.233 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 0.232 63 11.168 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 0.228 0.233 64 11.177 0.330 0.239 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.233 0.232 0.233 65 11.169 0.332 0.236 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.228 0.233 66 11.137 0.305 0.246 1.976 1.979 1.975 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.227 0.217 0.229 67 11.178 0.342 0.232 1.976 1.980 1.973 1.979 1.976 0.006 0.005 0.006 0.005 0.006 0.232 0.231 0.230 68 11.179 0.344 0.231 1.976 1.980 1.973 1.979 1.976 0.006 0.005 0.006 0.005 0.006 0.231 0.231 0.231 69 11.180 0.344 0.232 1.976 1.980 1.973 1.979 1.976 0.006 0.005 0.006 0.005 0.006 0.233 0.231 0.230 70 11.178 0.342 0.232 1.975 1.980 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.232 71 11.173 0.346 0.228 1.976 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.232 0.228 0.229 72 11.175 0.348 0.227 1.976 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.230 0.228 0.231 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 11.169 0.319 0.245 1.975 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 0.233 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 0.227 0.228 0.229 92 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 93 11.184 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 0.372 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 95 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 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 0.201 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 0.200 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 1.966 0.544 0.034 0.211 0.214 0.214 0.097 0.084 0.100 0.108 0.081 0.074 0.091 0.114 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1376 MB siesta: ============================== Begin CG move = 46 ============================== outcoor: Atomic coordinates (fractional): 0.48049172 0.42017575 0.37880319 1 1 O 0.48031683 0.91840018 0.37560336 1 2 O 0.98656592 0.16976644 0.37588211 1 3 O 1.01777501 0.65879451 0.38068449 1 4 O 0.65074473 0.17025590 0.37588744 1 5 O 0.65283139 0.67455662 0.38044831 1 6 O 0.81710997 0.42179588 0.37932220 1 7 O 0.81978325 0.92076978 0.37612106 1 8 O 0.14928447 0.44454103 0.37960014 1 9 O 0.15449802 0.91653095 0.38034635 1 10 O 0.31654902 0.17106425 0.37688932 1 11 O 0.31101118 0.66048454 0.38457493 1 12 O 0.64994745 0.33913595 0.36829531 2 13 Zn 0.65053782 0.83851270 0.36731611 2 14 Zn 0.98183489 0.33639243 0.36959246 2 15 Zn 0.98978859 0.83981379 0.36838100 2 16 Zn 0.31710533 0.33786072 0.36712205 2 17 Zn 0.31542016 0.82970875 0.36952273 2 18 Zn 0.48379407 0.08682086 0.36648661 2 19 Zn 0.48991564 0.58709234 0.36948871 2 20 Zn 0.15227262 0.08040873 0.36743248 2 21 Zn 0.08946683 0.57546480 0.34775265 2 22 Zn 0.81740252 0.08795567 0.36609175 2 23 Zn 0.81476571 0.58742225 0.36987729 2 24 Zn 0.65198607 0.33098307 0.32433244 1 25 O 0.65160675 0.82888583 0.32358127 1 26 O 0.98679244 0.34124138 0.32583089 1 27 O 0.98727181 0.82760818 0.32516927 1 28 O 0.31639494 0.33314619 0.32440521 1 29 O 0.31586255 0.82704198 0.32567496 1 30 O 0.48350649 0.08120849 0.32244170 1 31 O 0.48578141 0.58275269 0.32564057 1 32 O 0.14957681 0.08170458 0.32309244 1 33 O 0.15392166 0.58269444 0.31121817 1 34 O 0.82087036 0.08444886 0.32223286 1 35 O 0.82310004 0.58250383 0.32602208 1 36 O 0.81621166 0.41441982 0.31017818 2 37 Zn 0.81882066 0.91394856 0.31048196 2 38 Zn 0.15281323 0.40234284 0.30731661 2 39 Zn 0.15149976 0.91288683 0.30969309 2 40 Zn 0.48470032 0.41444645 0.31113608 2 41 Zn 0.48336790 0.91244202 0.31047745 2 42 Zn 0.65099145 0.16427265 0.30904016 2 43 Zn 0.65206816 0.66247623 0.30961056 2 44 Zn 0.31752221 0.16538048 0.30922175 2 45 Zn 0.33293645 0.67072273 0.30738838 2 46 Zn 0.98522393 0.17254117 0.30981306 2 47 Zn 0.97037889 0.67218145 0.30623144 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 0.16653231 0.58627422 0.39507453 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 -6.9967 D Electric field for dipole correction = 0.000000 -0.000000 0.001934 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117980.3410 -117980.4191 -117980.5026 0.0529 -4.9499 Dipole moment in unit cell = 0.0000 -0.0000 2.3450 D Electric field for dipole correction = -0.000000 0.000000 -0.000648 Ry/Bohr/e siesta: 2 -117989.9805 -117979.9397 -117980.0156 0.9201 -4.0993 Dipole moment in unit cell = -0.0000 0.0000 -6.6705 D Electric field for dipole correction = 0.000000 -0.000000 0.001844 Ry/Bohr/e siesta: 3 -117980.3181 -117980.4158 -117980.4807 0.0506 -4.9826 Dipole moment in unit cell = -0.0000 0.0000 -6.5192 D Electric field for dipole correction = 0.000000 -0.000000 0.001802 Ry/Bohr/e siesta: 4 -117980.3156 -117980.4127 -117980.4934 0.0489 -4.9935 Dipole moment in unit cell = -0.0000 0.0000 -6.5523 D Electric field for dipole correction = 0.000000 -0.000000 0.001811 Ry/Bohr/e siesta: 5 -117980.3153 -117980.4125 -117980.4972 0.0489 -4.9908 Dipole moment in unit cell = -0.0000 0.0000 -6.5545 D Electric field for dipole correction = 0.000000 -0.000000 0.001812 Ry/Bohr/e siesta: 6 -117980.3127 -117980.3774 -117980.4612 0.0338 -4.9688 Dipole moment in unit cell = -0.0000 0.0000 -6.5391 D Electric field for dipole correction = 0.000000 -0.000000 0.001807 Ry/Bohr/e siesta: 7 -117980.3120 -117980.3679 -117980.4518 0.0297 -4.9681 Dipole moment in unit cell = -0.0000 0.0000 -6.5592 D Electric field for dipole correction = 0.000000 -0.000000 0.001813 Ry/Bohr/e siesta: 8 -117980.3156 -117980.3215 -117980.4054 0.0143 -4.9524 Dipole moment in unit cell = -0.0000 0.0000 -6.5081 D Electric field for dipole correction = 0.000000 -0.000000 0.001799 Ry/Bohr/e siesta: 9 -117980.3143 -117980.3163 -117980.3986 0.0122 -4.9605 Dipole moment in unit cell = -0.0000 0.0000 -6.4405 D Electric field for dipole correction = 0.000000 -0.000000 0.001780 Ry/Bohr/e siesta: 10 -117980.3138 -117980.3076 -117980.3900 0.0097 -4.9720 Dipole moment in unit cell = -0.0000 0.0000 -6.4549 D Electric field for dipole correction = 0.000000 -0.000000 0.001784 Ry/Bohr/e siesta: 11 -117980.3136 -117980.3056 -117980.3881 0.0054 -4.9707 Dipole moment in unit cell = -0.0000 0.0000 -6.4643 D Electric field for dipole correction = 0.000000 -0.000000 0.001787 Ry/Bohr/e siesta: 12 -117980.3125 -117980.3039 -117980.3862 0.0045 -4.9741 Dipole moment in unit cell = -0.0000 0.0000 -6.4717 D Electric field for dipole correction = 0.000000 -0.000000 0.001789 Ry/Bohr/e siesta: 13 -117980.3123 -117980.3037 -117980.3862 0.0072 -4.9753 Dipole moment in unit cell = -0.0000 0.0000 -6.5023 D Electric field for dipole correction = 0.000000 -0.000000 0.001797 Ry/Bohr/e siesta: 14 -117980.3117 -117980.3031 -117980.3856 0.0039 -4.9766 Dipole moment in unit cell = -0.0000 0.0000 -6.5043 D Electric field for dipole correction = 0.000000 -0.000000 0.001798 Ry/Bohr/e siesta: 15 -117980.3115 -117980.3035 -117980.3859 0.0014 -4.9777 Dipole moment in unit cell = -0.0000 0.0000 -6.5117 D Electric field for dipole correction = 0.000000 -0.000000 0.001800 Ry/Bohr/e siesta: 16 -117980.3114 -117980.3038 -117980.3863 0.0017 -4.9777 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: 17 -117980.3113 -117980.3049 -117980.3875 0.0013 -4.9776 Dipole moment in unit cell = -0.0000 0.0000 -6.5259 D Electric field for dipole correction = 0.000000 -0.000000 0.001804 Ry/Bohr/e siesta: 18 -117980.3112 -117980.3056 -117980.3881 0.0008 -4.9770 Dipole moment in unit cell = -0.0000 0.0000 -6.5119 D Electric field for dipole correction = 0.000000 -0.000000 0.001800 Ry/Bohr/e siesta: 19 -117980.3111 -117980.3073 -117980.3898 0.0011 -4.9785 Dipole moment in unit cell = -0.0000 0.0000 -6.5114 D Electric field for dipole correction = 0.000000 -0.000000 0.001800 Ry/Bohr/e siesta: 20 -117980.3111 -117980.3076 -117980.3903 0.0005 -4.9783 Dipole moment in unit cell = -0.0000 0.0000 -6.5088 D Electric field for dipole correction = 0.000000 -0.000000 0.001799 Ry/Bohr/e siesta: 21 -117980.3112 -117980.3076 -117980.3903 0.0004 -4.9781 Dipole moment in unit cell = -0.0000 0.0000 -6.5086 D Electric field for dipole correction = 0.000000 -0.000000 0.001799 Ry/Bohr/e siesta: E_KS(eV) = -117980.3076 siesta: Atomic forces (eV/Ang): 1 0.110927 0.048765 -0.095135 2 0.282576 0.157252 0.073849 3 0.103667 -0.132546 0.082691 4 -0.533336 0.146863 0.248744 5 -0.016049 -0.052933 0.024392 6 0.079694 -0.056914 -0.119539 7 0.190442 0.002517 0.049466 8 0.015774 -0.216368 -0.058264 9 0.097563 -0.090504 -0.034207 10 -0.113702 0.145285 -0.032947 11 -0.132909 0.057611 -0.146273 12 0.238470 0.162748 0.145513 13 0.022669 -0.101144 -0.032494 14 0.121100 -0.132623 0.086943 15 -0.078444 0.185662 0.067366 16 -0.144084 -0.105189 -0.113112 17 0.150192 -0.107085 0.243343 18 0.085562 -0.126332 -0.064235 19 -0.133984 0.064492 -0.023790 20 0.031735 0.084768 0.117293 21 -0.008561 -0.186201 0.072207 22 -0.159322 -0.413883 -0.473337 23 0.157578 -0.075365 -0.117524 24 -0.253760 0.123997 0.130261 25 -0.063485 0.020024 -0.145414 26 0.067321 0.030318 -0.013235 27 0.024917 -0.097479 -0.072028 28 -0.102969 0.004222 -0.015041 29 0.005898 -0.130595 -0.048290 30 0.005507 0.149843 -0.101188 31 0.067824 0.040482 0.070920 32 -0.039922 0.048946 -0.134855 33 0.094768 -0.024966 0.012173 34 -0.222671 0.019252 0.671622 35 -0.151493 -0.116454 0.027756 36 0.241507 0.063572 -0.122085 37 0.112558 -0.086986 -0.022517 38 -0.035646 0.022046 0.027849 39 -0.044700 0.128342 0.104687 40 0.092497 0.043437 0.077051 41 0.071361 -0.020869 -0.202852 42 -0.022204 -0.000014 0.069978 43 -0.008257 -0.000657 0.019249 44 -0.044058 -0.018357 -0.035623 45 -0.050882 -0.149322 0.029511 46 -0.065859 -0.022775 0.155141 47 0.048666 -0.221611 -0.099700 48 -0.017278 0.190057 -0.168024 49 0.049289 0.094446 0.664541 50 0.079773 -0.130841 0.566302 51 -0.034008 -0.306950 -0.720135 52 -0.002837 -0.109179 0.466648 53 -0.022292 0.058294 0.753313 54 -0.067119 -0.113777 0.557132 55 0.000728 0.044496 0.462462 56 0.070159 -0.103082 0.844848 57 0.044946 0.182477 0.631465 58 -0.283176 0.161728 -0.556857 59 -0.048610 0.076279 0.572514 60 0.249880 0.157696 -0.071264 61 -0.020874 0.031188 0.181943 62 -0.106700 -0.046305 -0.116319 63 0.030096 0.025444 0.144648 64 0.016443 -0.070429 -0.026477 65 0.001079 0.068258 0.130771 66 0.094274 -0.008581 0.325433 67 0.102941 -0.065499 -0.132358 68 0.059724 0.033856 -0.139758 69 -0.026424 -0.109185 -0.176712 70 -0.050769 0.133696 -0.181777 71 -0.071739 -0.081729 -0.017252 72 -0.004251 0.066694 0.002238 73 0.010090 -0.001590 -0.059255 74 0.013979 0.011090 -0.006598 75 -0.003901 -0.000540 -0.056715 76 0.005044 0.015987 -0.036744 77 -0.001607 -0.008256 -0.041554 78 -0.013679 0.016903 0.036113 79 -0.004991 0.014533 -0.014890 80 -0.015782 -0.007257 -0.000654 81 -0.005002 0.023787 -0.006004 82 0.013253 -0.018817 0.017533 83 0.012960 0.014009 -0.005940 84 0.004302 -0.016491 0.008712 85 -0.003975 0.033482 0.104734 86 -0.009910 0.044962 0.064248 87 0.003562 0.041861 0.110111 88 0.017465 0.043837 0.089975 89 -0.001841 0.031182 0.115435 90 -0.010752 0.037812 0.094269 91 0.005126 -0.040964 -0.102651 92 0.005470 -0.010971 -0.109205 93 -0.004622 -0.030992 -0.106150 94 -0.005330 -0.008102 -0.099151 95 -0.001436 -0.024430 -0.095803 96 -0.000754 -0.004761 -0.094480 97 -0.001692 0.022104 0.150310 98 -0.003260 0.019148 0.159036 99 0.001159 0.023902 0.152503 100 0.002314 0.020228 0.162396 101 0.000919 0.021909 0.149397 102 0.002537 0.020429 0.155880 103 0.003785 -0.013973 0.013555 104 0.003674 -0.020713 0.013707 105 -0.001817 -0.015237 0.009441 106 -0.001150 -0.020164 0.009883 107 -0.001529 -0.011155 0.017079 108 -0.001391 -0.018778 0.014939 109 0.000517 -0.170103 -0.166857 110 0.001878 -0.171387 -0.169779 111 0.000749 -0.169098 -0.168010 112 0.001068 -0.169288 -0.173765 113 -0.002283 -0.168229 -0.167871 114 -0.003864 -0.171141 -0.171785 115 -0.001855 0.067527 -0.202820 116 -0.001534 0.072878 -0.204451 117 -0.001409 0.067933 -0.200561 118 -0.001570 0.069479 -0.203336 119 0.002952 0.065237 -0.202601 120 0.001268 0.071996 -0.202644 121 -0.000349 0.067323 -0.342659 122 -0.000660 0.066627 -0.339014 123 0.000515 0.068378 -0.336799 124 0.001095 0.067429 -0.335547 125 -0.000255 0.067319 -0.349918 126 -0.000231 0.064867 -0.349905 127 -0.000033 -0.030046 -0.205492 128 -0.000113 -0.030641 -0.207723 129 0.000066 -0.030825 -0.210411 130 0.000148 -0.031039 -0.209967 131 -0.000017 -0.028706 -0.197136 132 -0.000109 -0.028967 -0.196139 133 0.207008 0.122949 -0.261128 ---------------------------------------- Tot 0.351936 -0.833224 -0.681209 ---------------------------------------- Max 0.844848 Res 0.158550 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.671622 constrained Stress-tensor-Voigt (kbar): -17.83 -17.27 -8.11 -0.06 -0.44 -0.00 (Free)E + p*V (eV/cell) -117932.7333 Target enthalpy (eV/cell) -117980.3904 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 1.852 -0.029 1.629 1.911 1.667 -0.076 -0.144 -0.079 0.006 0.006 0.004 0.006 0.006 2 6.745 1.846 -0.027 1.640 1.896 1.651 -0.078 -0.136 -0.076 0.006 0.006 0.003 0.006 0.007 3 6.748 1.846 -0.027 1.658 1.911 1.622 -0.073 -0.139 -0.078 0.006 0.006 0.003 0.006 0.007 4 6.759 1.840 -0.033 1.766 1.671 1.764 -0.099 -0.075 -0.104 0.008 0.006 0.004 0.007 0.006 5 6.732 1.849 -0.026 1.638 1.901 1.625 -0.076 -0.136 -0.073 0.007 0.006 0.004 0.006 0.007 6 6.753 1.855 -0.030 1.620 1.907 1.662 -0.076 -0.139 -0.075 0.006 0.006 0.004 0.006 0.006 7 6.766 1.845 -0.028 1.633 1.928 1.661 -0.074 -0.147 -0.079 0.006 0.006 0.004 0.006 0.006 8 6.746 1.848 -0.027 1.644 1.907 1.636 -0.078 -0.138 -0.074 0.006 0.006 0.004 0.006 0.006 9 6.757 1.822 -0.024 1.741 1.703 1.763 -0.104 -0.084 -0.089 0.004 0.008 0.003 0.004 0.009 10 6.766 1.855 -0.031 1.676 1.907 1.627 -0.081 -0.143 -0.073 0.006 0.006 0.004 0.006 0.006 11 6.733 1.852 -0.027 1.649 1.895 1.622 -0.074 -0.136 -0.076 0.006 0.006 0.004 0.006 0.007 12 6.757 1.800 -0.012 1.731 1.717 1.754 -0.083 -0.077 -0.096 0.008 0.004 0.003 0.005 0.005 25 6.793 1.860 -0.041 1.749 1.750 1.744 -0.100 -0.107 -0.096 0.006 0.007 0.005 0.007 0.006 26 6.793 1.859 -0.040 1.743 1.758 1.743 -0.098 -0.108 -0.098 0.006 0.007 0.005 0.008 0.006 27 6.790 1.863 -0.042 1.760 1.740 1.739 -0.104 -0.105 -0.096 0.007 0.007 0.006 0.007 0.006 28 6.792 1.861 -0.041 1.744 1.741 1.759 -0.098 -0.105 -0.102 0.006 0.007 0.006 0.008 0.007 29 6.808 1.860 -0.043 1.772 1.749 1.744 -0.105 -0.106 -0.097 0.007 0.008 0.006 0.008 0.006 30 6.784 1.861 -0.040 1.748 1.732 1.749 -0.096 -0.103 -0.099 0.006 0.007 0.006 0.008 0.006 31 6.798 1.860 -0.041 1.750 1.757 1.745 -0.099 -0.109 -0.098 0.006 0.008 0.005 0.007 0.006 32 6.787 1.861 -0.040 1.743 1.737 1.752 -0.098 -0.103 -0.097 0.006 0.008 0.006 0.007 0.006 33 6.782 1.859 -0.039 1.738 1.750 1.741 -0.096 -0.106 -0.097 0.006 0.007 0.005 0.007 0.006 34 6.796 1.889 -0.055 1.788 1.683 1.755 -0.111 -0.083 -0.108 0.007 0.009 0.007 0.008 0.007 35 6.799 1.860 -0.041 1.745 1.762 1.746 -0.099 -0.109 -0.099 0.006 0.008 0.005 0.007 0.006 36 6.777 1.867 -0.042 1.760 1.728 1.730 -0.100 -0.102 -0.098 0.006 0.007 0.006 0.007 0.007 49 6.813 1.855 -0.041 1.762 1.748 1.764 -0.102 -0.103 -0.103 0.007 0.007 0.006 0.007 0.006 50 6.812 1.855 -0.041 1.765 1.751 1.758 -0.103 -0.104 -0.102 0.007 0.007 0.006 0.007 0.006 51 6.836 1.858 -0.046 1.781 1.758 1.770 -0.109 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.816 1.855 -0.041 1.770 1.748 1.762 -0.104 -0.103 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.807 1.854 -0.040 1.757 1.752 1.757 -0.101 -0.105 -0.101 0.007 0.007 0.006 0.007 0.006 54 6.812 1.855 -0.041 1.764 1.750 1.758 -0.103 -0.104 -0.102 0.007 0.008 0.006 0.007 0.006 55 6.814 1.856 -0.041 1.759 1.757 1.760 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.808 1.856 -0.041 1.759 1.751 1.757 -0.101 -0.107 -0.101 0.007 0.007 0.006 0.007 0.007 57 6.808 1.856 -0.041 1.755 1.754 1.759 -0.101 -0.107 -0.101 0.006 0.007 0.006 0.008 0.007 58 6.838 1.858 -0.047 1.775 1.759 1.779 -0.109 -0.105 -0.109 0.007 0.008 0.006 0.008 0.007 59 6.812 1.856 -0.041 1.758 1.756 1.760 -0.102 -0.107 -0.102 0.007 0.008 0.006 0.008 0.007 60 6.827 1.857 -0.044 1.765 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 1.765 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 74 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 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 6.830 1.855 -0.043 1.770 1.766 1.766 -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 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.830 1.854 -0.043 1.772 1.763 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 1.765 1.749 1.767 -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 1.749 1.767 -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 1.749 1.767 -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 1.748 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 1.767 -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 1.748 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 1.773 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 11.144 0.335 0.239 1.961 1.977 1.965 1.976 1.950 0.010 0.008 0.010 0.008 0.010 0.230 0.233 0.232 14 11.144 0.331 0.244 1.961 1.974 1.964 1.975 1.948 0.010 0.008 0.011 0.009 0.010 0.228 0.236 0.233 15 11.164 0.355 0.231 1.965 1.976 1.970 1.982 1.962 0.009 0.008 0.009 0.005 0.008 0.239 0.232 0.213 16 11.160 0.356 0.233 1.961 1.981 1.970 1.973 1.968 0.008 0.006 0.009 0.008 0.009 0.206 0.233 0.240 17 11.152 0.347 0.232 1.966 1.974 1.969 1.979 1.963 0.009 0.009 0.009 0.006 0.008 0.233 0.233 0.214 18 11.139 0.335 0.235 1.956 1.978 1.968 1.975 1.967 0.009 0.008 0.010 0.008 0.009 0.214 0.235 0.232 19 11.135 0.329 0.244 1.950 1.974 1.963 1.974 1.955 0.011 0.009 0.011 0.009 0.011 0.231 0.233 0.230 20 11.155 0.349 0.231 1.970 1.977 1.971 1.977 1.959 0.008 0.007 0.009 0.008 0.009 0.225 0.234 0.221 21 11.150 0.342 0.238 1.944 1.975 1.964 1.977 1.966 0.010 0.009 0.011 0.008 0.011 0.234 0.235 0.226 22 11.207 0.285 0.373 1.980 1.976 1.953 1.962 1.982 0.005 0.010 0.008 0.008 0.005 0.226 0.220 0.215 23 11.136 0.323 0.247 1.950 1.974 1.964 1.973 1.957 0.011 0.009 0.011 0.009 0.011 0.231 0.235 0.230 24 11.191 0.373 0.231 1.971 1.979 1.973 1.978 1.963 0.008 0.007 0.009 0.005 0.008 0.234 0.235 0.219 37 11.209 0.403 0.203 1.976 1.979 1.974 1.977 1.975 0.005 0.005 0.008 0.006 0.006 0.228 0.226 0.236 38 11.197 0.389 0.209 1.975 1.979 1.974 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.235 0.225 0.228 39 11.170 0.283 0.280 1.978 1.977 1.970 1.977 1.972 0.004 0.004 0.006 0.006 0.006 0.228 0.240 0.238 40 11.198 0.393 0.207 1.974 1.978 1.972 1.978 1.975 0.006 0.006 0.008 0.006 0.006 0.235 0.225 0.228 41 11.200 0.392 0.208 1.975 1.979 1.974 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.230 0.224 0.234 42 11.196 0.383 0.212 1.975 1.979 1.974 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.235 0.224 0.230 43 11.187 0.375 0.215 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.230 0.223 0.233 44 11.218 0.404 0.205 1.977 1.979 1.975 1.978 1.974 0.006 0.006 0.008 0.006 0.006 0.234 0.227 0.234 45 11.196 0.382 0.213 1.973 1.979 1.974 1.978 1.976 0.006 0.005 0.008 0.006 0.006 0.229 0.224 0.237 46 11.179 0.346 0.236 1.974 1.977 1.973 1.977 1.975 0.006 0.006 0.007 0.006 0.005 0.232 0.229 0.230 47 11.204 0.394 0.207 1.972 1.978 1.975 1.979 1.977 0.006 0.006 0.008 0.005 0.006 0.228 0.224 0.238 48 11.197 0.281 0.293 1.976 1.976 1.967 1.976 1.977 0.006 0.006 0.006 0.005 0.005 0.239 0.251 0.233 61 11.167 0.330 0.236 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.227 0.233 62 11.176 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 11.168 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 0.228 0.233 64 11.177 0.331 0.239 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.233 0.232 0.233 65 11.169 0.332 0.236 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.228 0.233 66 11.136 0.305 0.246 1.976 1.979 1.975 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.227 0.217 0.229 67 11.178 0.342 0.232 1.976 1.980 1.973 1.979 1.976 0.006 0.005 0.006 0.005 0.006 0.232 0.230 0.230 68 11.179 0.344 0.231 1.976 1.980 1.973 1.979 1.976 0.006 0.005 0.006 0.005 0.006 0.231 0.231 0.231 69 11.180 0.344 0.232 1.976 1.980 1.973 1.979 1.976 0.006 0.005 0.006 0.005 0.006 0.233 0.231 0.230 70 11.178 0.341 0.233 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.232 71 11.174 0.346 0.228 1.976 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.232 0.228 0.229 72 11.175 0.348 0.227 1.976 1.980 1.973 1.979 1.975 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 11.169 0.319 0.245 1.975 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 0.233 0.232 91 11.182 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.227 0.228 0.229 92 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 93 11.184 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 0.372 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 95 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 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 0.201 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 0.200 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 1.955 0.537 0.034 0.208 0.218 0.211 0.098 0.081 0.100 0.109 0.082 0.072 0.091 0.115 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1380 MB siesta: ============================== Begin CG move = 47 ============================== outcoor: Atomic coordinates (fractional): 0.48064199 0.42027925 0.37881690 1 1 O 0.48046071 0.91840803 0.37564421 1 2 O 0.98663160 0.16979367 0.37591093 1 3 O 1.01761380 0.65876013 0.38073356 1 4 O 0.65076750 0.17026018 0.37588393 1 5 O 0.65287990 0.67452720 0.38044075 1 6 O 0.81727607 0.42174154 0.37929748 1 7 O 0.81980835 0.92072212 0.37613017 1 8 O 0.14942502 0.44454219 0.37968406 1 9 O 0.15458830 0.91656407 0.38036105 1 10 O 0.31653169 0.17107572 0.37687520 1 11 O 0.31077303 0.66043466 0.38456616 1 12 O 0.65001517 0.33910381 0.36828117 2 13 Zn 0.65060293 0.83844904 0.36732577 2 14 Zn 0.98187784 0.33645256 0.36959390 2 15 Zn 0.98983208 0.83974518 0.36842003 2 16 Zn 0.31722429 0.33785608 0.36721574 2 17 Zn 0.31552830 0.82967638 0.36951875 2 18 Zn 0.48377945 0.08682379 0.36649373 2 19 Zn 0.49002200 0.58713176 0.36948980 2 20 Zn 0.15226149 0.08032795 0.36745209 2 21 Zn 0.09093871 0.57557332 0.34784472 2 22 Zn 0.81746955 0.08792907 0.36609757 2 23 Zn 0.81482091 0.58741711 0.36986908 2 24 Zn 0.65196076 0.33102329 0.32429689 1 25 O 0.65156487 0.82886131 0.32358609 1 26 O 0.98678219 0.34103579 0.32580844 1 27 O 0.98730216 0.82759386 0.32519137 1 28 O 0.31641857 0.33316766 0.32444723 1 29 O 0.31590195 0.82703276 0.32566533 1 30 O 0.48351469 0.08120193 0.32245067 1 31 O 0.48569156 0.58274592 0.32562257 1 32 O 0.14963663 0.08162397 0.32309738 1 33 O 0.15385449 0.58271269 0.31128013 1 34 O 0.82077310 0.08435942 0.32223321 1 35 O 0.82306597 0.58254420 0.32599938 1 36 O 0.81628966 0.41444595 0.31020074 2 37 Zn 0.81882332 0.91389479 0.31049890 2 38 Zn 0.15278122 0.40234417 0.30733224 2 39 Zn 0.15152621 0.91286188 0.30970327 2 40 Zn 0.48469649 0.41444199 0.31112513 2 41 Zn 0.48337379 0.91244724 0.31045476 2 42 Zn 0.65097954 0.16428738 0.30903087 2 43 Zn 0.65205062 0.66245605 0.30960927 2 44 Zn 0.31750586 0.16541225 0.30923451 2 45 Zn 0.33288693 0.67071816 0.30738149 2 46 Zn 0.98523214 0.17251945 0.30980026 2 47 Zn 0.97044267 0.67215794 0.30625825 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 0.16636280 0.58630159 0.39516572 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 -6.3978 D Electric field for dipole correction = 0.000000 -0.000000 0.001768 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117980.3110 -117980.2896 -117980.3724 0.0139 -4.9806 Dipole moment in unit cell = -0.0000 0.0000 -9.3823 D Electric field for dipole correction = 0.000000 -0.000000 0.002593 Ry/Bohr/e siesta: 2 -117980.7396 -117980.2403 -117980.3252 0.2201 -4.5437 Dipole moment in unit cell = -0.0000 0.0000 -6.5876 D Electric field for dipole correction = 0.000000 -0.000000 0.001821 Ry/Bohr/e siesta: 3 -117980.3135 -117980.2889 -117980.3588 0.0146 -4.9622 Dipole moment in unit cell = -0.0000 0.0000 -6.5211 D Electric field for dipole correction = 0.000000 -0.000000 0.001802 Ry/Bohr/e siesta: 4 -117980.3118 -117980.2894 -117980.3703 0.0142 -4.9692 Dipole moment in unit cell = -0.0000 0.0000 -6.5402 D Electric field for dipole correction = 0.000000 -0.000000 0.001808 Ry/Bohr/e siesta: 5 -117980.3123 -117980.2901 -117980.3722 0.0138 -4.9679 Dipole moment in unit cell = -0.0000 0.0000 -6.4813 D Electric field for dipole correction = 0.000000 -0.000000 0.001791 Ry/Bohr/e siesta: 6 -117980.3115 -117980.2960 -117980.3776 0.0099 -4.9775 Dipole moment in unit cell = -0.0000 0.0000 -6.5000 D Electric field for dipole correction = 0.000000 -0.000000 0.001797 Ry/Bohr/e siesta: 7 -117980.3115 -117980.3040 -117980.3865 0.0045 -4.9780 Dipole moment in unit cell = -0.0000 0.0000 -6.4997 D Electric field for dipole correction = 0.000000 -0.000000 0.001797 Ry/Bohr/e siesta: 8 -117980.3111 -117980.3071 -117980.3895 0.0033 -4.9779 Dipole moment in unit cell = -0.0000 0.0000 -6.4957 D Electric field for dipole correction = 0.000000 -0.000000 0.001795 Ry/Bohr/e siesta: 9 -117980.3110 -117980.3096 -117980.3923 0.0018 -4.9776 Dipole moment in unit cell = -0.0000 0.0000 -6.4977 D Electric field for dipole correction = 0.000000 -0.000000 0.001796 Ry/Bohr/e siesta: 10 -117980.3110 -117980.3096 -117980.3925 0.0016 -4.9772 Dipole moment in unit cell = -0.0000 0.0000 -6.5010 D Electric field for dipole correction = 0.000000 -0.000000 0.001797 Ry/Bohr/e siesta: 11 -117980.3109 -117980.3100 -117980.3929 0.0009 -4.9759 Dipole moment in unit cell = -0.0000 0.0000 -6.4994 D Electric field for dipole correction = 0.000000 -0.000000 0.001796 Ry/Bohr/e siesta: 12 -117980.3110 -117980.3104 -117980.3932 0.0012 -4.9751 Dipole moment in unit cell = -0.0000 0.0000 -6.4957 D Electric field for dipole correction = 0.000000 -0.000000 0.001795 Ry/Bohr/e siesta: 13 -117980.3110 -117980.3104 -117980.3932 0.0007 -4.9754 Dipole moment in unit cell = -0.0000 0.0000 -6.4930 D Electric field for dipole correction = 0.000000 -0.000000 0.001795 Ry/Bohr/e siesta: 14 -117980.3110 -117980.3106 -117980.3934 0.0003 -4.9753 Dipole moment in unit cell = -0.0000 0.0000 -6.4922 D Electric field for dipole correction = 0.000000 -0.000000 0.001794 Ry/Bohr/e siesta: E_KS(eV) = -117980.3107 siesta: Atomic forces (eV/Ang): 1 0.114733 0.040253 -0.092231 2 0.269058 0.149827 0.069091 3 0.100214 -0.130581 0.077338 4 -0.517391 0.130521 0.234112 5 -0.013374 -0.055544 0.024313 6 0.080468 -0.057462 -0.112568 7 0.165899 0.015117 0.050222 8 0.020015 -0.210005 -0.057985 9 0.086487 -0.092389 -0.035170 10 -0.112117 0.126304 -0.035440 11 -0.133048 0.047486 -0.141499 12 0.233803 0.156789 0.137400 13 0.017780 -0.095282 -0.038705 14 0.109787 -0.116771 0.081391 15 -0.064285 0.165889 0.057027 16 -0.134096 -0.099567 -0.113066 17 0.145758 -0.102696 0.226084 18 0.089335 -0.109266 -0.063283 19 -0.128685 0.058846 -0.023106 20 0.026638 0.077035 0.110045 21 -0.008658 -0.173442 0.062883 22 -0.258062 -0.377266 -0.412510 23 0.150640 -0.069902 -0.117377 24 -0.238228 0.114997 0.120304 25 -0.058763 0.015572 -0.133454 26 0.066093 0.031970 -0.012967 27 0.028225 -0.095343 -0.063057 28 -0.101320 0.006941 -0.012764 29 0.000010 -0.124967 -0.049807 30 0.005721 0.148413 -0.093788 31 0.065923 0.039232 0.068815 32 -0.037393 0.049885 -0.126682 33 0.084868 -0.017994 0.011975 34 -0.202966 0.015653 0.612259 35 -0.139914 -0.108497 0.029351 36 0.228504 0.063014 -0.114299 37 0.110797 -0.085083 -0.020056 38 -0.034762 0.018275 0.031802 39 -0.037932 0.121062 0.095038 40 0.085791 0.044746 0.073227 41 0.062320 -0.022303 -0.199565 42 -0.019142 0.002212 0.070644 43 -0.005028 -0.009080 0.022592 44 -0.039973 -0.017998 -0.035272 45 -0.048210 -0.142519 0.028299 46 -0.062669 -0.020474 0.152473 47 0.044480 -0.236612 -0.094698 48 -0.014398 0.181590 -0.152179 49 0.050147 0.093495 0.665192 50 0.079531 -0.131098 0.568987 51 -0.032266 -0.303353 -0.706032 52 -0.002211 -0.109759 0.468702 53 -0.024545 0.058331 0.750762 54 -0.067415 -0.113583 0.553971 55 -0.000114 0.043445 0.460130 56 0.067955 -0.101913 0.842268 57 0.045503 0.181128 0.629683 58 -0.279025 0.160270 -0.544099 59 -0.048482 0.076979 0.575619 60 0.246874 0.156149 -0.070438 61 -0.020990 0.029784 0.181987 62 -0.105986 -0.047461 -0.113378 63 0.029801 0.026835 0.143652 64 0.018639 -0.070429 -0.026897 65 0.001437 0.067259 0.130735 66 0.091655 -0.007918 0.321653 67 0.103319 -0.065864 -0.132796 68 0.057767 0.034904 -0.141039 69 -0.029441 -0.107711 -0.175981 70 -0.051198 0.132851 -0.180396 71 -0.069003 -0.080152 -0.016010 72 -0.001928 0.065504 0.001861 73 0.010010 -0.001368 -0.058819 74 0.013925 0.011406 -0.007128 75 -0.003870 -0.000658 -0.055820 76 0.004562 0.016067 -0.036050 77 -0.001588 -0.008095 -0.041107 78 -0.013138 0.016845 0.036584 79 -0.005109 0.014630 -0.014110 80 -0.015486 -0.007509 0.000339 81 -0.004484 0.023522 -0.005726 82 0.013325 -0.018779 0.017414 83 0.012566 0.013755 -0.005824 84 0.003914 -0.016348 0.009149 85 -0.004004 0.033566 0.104166 86 -0.010181 0.044950 0.064102 87 0.003454 0.041877 0.109583 88 0.017350 0.043661 0.089176 89 -0.001708 0.031344 0.114847 90 -0.010385 0.037668 0.093998 91 0.004987 -0.040938 -0.103312 92 0.005118 -0.010957 -0.109687 93 -0.004628 -0.030752 -0.106279 94 -0.005145 -0.008150 -0.099569 95 -0.001279 -0.024529 -0.096392 96 -0.000589 -0.004779 -0.095288 97 -0.001672 0.022179 0.150790 98 -0.003233 0.019250 0.159523 99 0.001166 0.023990 0.152919 100 0.002380 0.020296 0.162713 101 0.000885 0.021960 0.149847 102 0.002463 0.020504 0.156284 103 0.003780 -0.014009 0.013853 104 0.003638 -0.020740 0.014034 105 -0.001865 -0.015228 0.009809 106 -0.001174 -0.020202 0.010315 107 -0.001509 -0.011167 0.017409 108 -0.001329 -0.018809 0.015332 109 0.000536 -0.170043 -0.166938 110 0.001917 -0.171346 -0.169842 111 0.000724 -0.169054 -0.168059 112 0.001010 -0.169260 -0.173791 113 -0.002281 -0.168209 -0.167936 114 -0.003844 -0.171119 -0.171789 115 -0.001884 0.067469 -0.202796 116 -0.001563 0.072817 -0.204386 117 -0.001368 0.067872 -0.200536 118 -0.001532 0.069428 -0.203313 119 0.002941 0.065177 -0.202595 120 0.001260 0.071959 -0.202659 121 -0.000362 0.067294 -0.342577 122 -0.000679 0.066602 -0.338947 123 0.000506 0.068330 -0.336728 124 0.001094 0.067405 -0.335478 125 -0.000254 0.067286 -0.349847 126 -0.000202 0.064833 -0.349841 127 -0.000034 -0.030044 -0.205489 128 -0.000117 -0.030646 -0.207724 129 0.000066 -0.030828 -0.210408 130 0.000148 -0.031047 -0.209968 131 -0.000016 -0.028706 -0.197134 132 -0.000105 -0.028973 -0.196141 133 0.203969 0.129635 -0.236460 ---------------------------------------- Tot 0.254038 -0.830447 -0.651024 ---------------------------------------- Max 0.842268 Res 0.155617 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.612259 constrained Stress-tensor-Voigt (kbar): -17.80 -17.29 -8.06 -0.06 -0.44 0.00 (Free)E + p*V (eV/cell) -117932.8068 Target enthalpy (eV/cell) -117980.3935 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 1.852 -0.029 1.630 1.911 1.667 -0.076 -0.144 -0.079 0.006 0.006 0.004 0.006 0.006 2 6.745 1.846 -0.027 1.640 1.896 1.650 -0.078 -0.136 -0.076 0.006 0.006 0.003 0.006 0.007 3 6.748 1.846 -0.027 1.658 1.911 1.622 -0.073 -0.139 -0.078 0.006 0.006 0.003 0.006 0.007 4 6.758 1.840 -0.033 1.766 1.671 1.763 -0.099 -0.075 -0.104 0.008 0.006 0.004 0.007 0.006 5 6.732 1.849 -0.026 1.638 1.901 1.625 -0.076 -0.136 -0.073 0.007 0.006 0.004 0.006 0.007 6 6.753 1.855 -0.030 1.620 1.907 1.662 -0.076 -0.139 -0.075 0.006 0.006 0.004 0.006 0.006 7 6.767 1.845 -0.028 1.633 1.928 1.660 -0.074 -0.147 -0.079 0.006 0.006 0.004 0.006 0.006 8 6.746 1.848 -0.027 1.644 1.907 1.637 -0.078 -0.138 -0.074 0.006 0.006 0.004 0.006 0.006 9 6.756 1.822 -0.024 1.740 1.702 1.763 -0.104 -0.084 -0.089 0.004 0.008 0.003 0.004 0.009 10 6.766 1.855 -0.031 1.676 1.907 1.627 -0.081 -0.143 -0.074 0.006 0.006 0.004 0.006 0.006 11 6.734 1.852 -0.027 1.650 1.896 1.623 -0.074 -0.136 -0.076 0.006 0.006 0.004 0.006 0.007 12 6.757 1.800 -0.012 1.731 1.715 1.754 -0.083 -0.077 -0.096 0.008 0.004 0.003 0.005 0.005 25 6.793 1.860 -0.041 1.748 1.750 1.744 -0.100 -0.107 -0.096 0.006 0.007 0.005 0.007 0.006 26 6.793 1.860 -0.040 1.743 1.758 1.743 -0.098 -0.107 -0.098 0.006 0.007 0.005 0.008 0.006 27 6.791 1.863 -0.042 1.761 1.740 1.739 -0.104 -0.105 -0.096 0.007 0.007 0.006 0.007 0.006 28 6.791 1.861 -0.041 1.744 1.741 1.758 -0.098 -0.105 -0.102 0.006 0.007 0.006 0.008 0.006 29 6.807 1.860 -0.043 1.772 1.748 1.744 -0.105 -0.106 -0.097 0.007 0.008 0.006 0.008 0.006 30 6.784 1.861 -0.040 1.748 1.732 1.749 -0.096 -0.103 -0.100 0.006 0.007 0.006 0.008 0.006 31 6.798 1.860 -0.041 1.750 1.757 1.745 -0.099 -0.109 -0.098 0.006 0.008 0.005 0.007 0.006 32 6.787 1.861 -0.040 1.743 1.737 1.752 -0.098 -0.103 -0.097 0.006 0.008 0.006 0.007 0.006 33 6.782 1.859 -0.038 1.738 1.750 1.741 -0.096 -0.106 -0.097 0.006 0.007 0.005 0.007 0.006 34 6.797 1.889 -0.055 1.789 1.682 1.756 -0.111 -0.083 -0.108 0.007 0.009 0.007 0.008 0.007 35 6.799 1.860 -0.041 1.745 1.762 1.746 -0.099 -0.109 -0.099 0.006 0.008 0.005 0.007 0.006 36 6.777 1.867 -0.042 1.759 1.729 1.731 -0.099 -0.102 -0.099 0.006 0.007 0.006 0.007 0.007 49 6.813 1.855 -0.041 1.762 1.748 1.764 -0.102 -0.103 -0.103 0.007 0.007 0.006 0.007 0.006 50 6.812 1.855 -0.041 1.765 1.751 1.758 -0.103 -0.104 -0.102 0.007 0.007 0.006 0.007 0.006 51 6.836 1.858 -0.046 1.781 1.758 1.770 -0.109 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.816 1.855 -0.041 1.770 1.748 1.762 -0.104 -0.103 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.807 1.854 -0.040 1.757 1.752 1.757 -0.101 -0.105 -0.101 0.007 0.007 0.006 0.007 0.006 54 6.812 1.855 -0.041 1.764 1.750 1.758 -0.103 -0.104 -0.102 0.007 0.008 0.006 0.007 0.006 55 6.814 1.856 -0.041 1.759 1.757 1.760 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.808 1.856 -0.041 1.759 1.751 1.757 -0.101 -0.107 -0.101 0.007 0.007 0.006 0.007 0.007 57 6.808 1.856 -0.041 1.755 1.754 1.759 -0.101 -0.107 -0.101 0.006 0.007 0.006 0.008 0.007 58 6.838 1.858 -0.047 1.774 1.759 1.779 -0.109 -0.105 -0.109 0.007 0.008 0.006 0.008 0.007 59 6.812 1.856 -0.041 1.758 1.756 1.760 -0.102 -0.107 -0.102 0.007 0.008 0.006 0.008 0.007 60 6.827 1.857 -0.044 1.765 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 1.765 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 74 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 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 6.830 1.855 -0.043 1.770 1.766 1.766 -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 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.830 1.854 -0.043 1.772 1.763 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 1.765 1.749 1.767 -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 -0.041 1.766 1.749 1.767 -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 1.748 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 1.767 -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 1.748 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 1.773 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 11.145 0.335 0.239 1.961 1.977 1.965 1.976 1.950 0.010 0.008 0.010 0.008 0.010 0.230 0.233 0.232 14 11.144 0.331 0.244 1.961 1.974 1.964 1.975 1.948 0.010 0.008 0.011 0.009 0.010 0.228 0.236 0.234 15 11.164 0.355 0.231 1.965 1.976 1.970 1.982 1.962 0.009 0.008 0.009 0.005 0.008 0.239 0.232 0.213 16 11.160 0.356 0.232 1.961 1.981 1.970 1.973 1.968 0.008 0.006 0.009 0.008 0.009 0.206 0.233 0.240 17 11.153 0.347 0.232 1.966 1.974 1.969 1.979 1.963 0.009 0.009 0.009 0.006 0.008 0.233 0.233 0.214 18 11.140 0.335 0.235 1.956 1.978 1.968 1.976 1.967 0.009 0.008 0.010 0.008 0.009 0.214 0.235 0.232 19 11.135 0.329 0.244 1.950 1.974 1.963 1.974 1.955 0.011 0.009 0.011 0.009 0.011 0.231 0.233 0.230 20 11.155 0.349 0.231 1.970 1.977 1.971 1.977 1.959 0.008 0.007 0.009 0.008 0.009 0.225 0.235 0.220 21 11.150 0.342 0.238 1.944 1.975 1.964 1.977 1.966 0.010 0.009 0.011 0.008 0.011 0.234 0.235 0.226 22 11.206 0.287 0.372 1.980 1.976 1.953 1.962 1.982 0.005 0.010 0.007 0.008 0.005 0.225 0.219 0.215 23 11.136 0.323 0.247 1.950 1.974 1.964 1.973 1.957 0.011 0.009 0.011 0.009 0.011 0.231 0.235 0.230 24 11.191 0.373 0.230 1.971 1.979 1.973 1.978 1.963 0.008 0.007 0.009 0.005 0.008 0.234 0.235 0.219 37 11.209 0.403 0.203 1.976 1.979 1.974 1.977 1.975 0.005 0.005 0.008 0.006 0.006 0.228 0.226 0.236 38 11.197 0.390 0.209 1.975 1.979 1.974 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.235 0.224 0.228 39 11.171 0.284 0.280 1.978 1.977 1.970 1.977 1.972 0.004 0.003 0.006 0.006 0.006 0.228 0.240 0.238 40 11.198 0.393 0.207 1.974 1.978 1.972 1.978 1.975 0.006 0.006 0.008 0.006 0.006 0.235 0.225 0.228 41 11.200 0.392 0.209 1.975 1.979 1.974 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.230 0.224 0.234 42 11.196 0.383 0.212 1.975 1.979 1.974 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.235 0.224 0.230 43 11.186 0.375 0.215 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.230 0.223 0.233 44 11.218 0.404 0.205 1.977 1.979 1.975 1.978 1.974 0.006 0.006 0.008 0.006 0.006 0.234 0.227 0.235 45 11.197 0.383 0.213 1.973 1.979 1.974 1.978 1.976 0.006 0.005 0.008 0.006 0.006 0.229 0.224 0.237 46 11.179 0.345 0.237 1.974 1.977 1.973 1.977 1.975 0.006 0.006 0.007 0.005 0.005 0.232 0.229 0.230 47 11.204 0.394 0.207 1.972 1.978 1.975 1.979 1.977 0.006 0.006 0.008 0.005 0.006 0.229 0.224 0.237 48 11.196 0.281 0.293 1.976 1.976 1.967 1.976 1.977 0.006 0.006 0.006 0.005 0.005 0.239 0.251 0.232 61 11.167 0.330 0.236 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.227 0.233 62 11.176 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 11.168 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 0.228 0.233 64 11.177 0.331 0.239 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.233 0.232 0.233 65 11.169 0.332 0.236 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.228 0.233 66 11.136 0.305 0.246 1.976 1.979 1.975 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.227 0.217 0.229 67 11.178 0.342 0.232 1.976 1.980 1.973 1.979 1.976 0.006 0.005 0.006 0.005 0.006 0.232 0.230 0.230 68 11.179 0.344 0.231 1.976 1.980 1.973 1.979 1.976 0.006 0.005 0.006 0.005 0.006 0.231 0.231 0.231 69 11.180 0.344 0.232 1.976 1.980 1.973 1.979 1.976 0.006 0.005 0.006 0.005 0.006 0.233 0.231 0.230 70 11.178 0.341 0.233 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.232 71 11.174 0.346 0.228 1.976 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.232 0.228 0.229 72 11.175 0.348 0.227 1.976 1.980 1.973 1.979 1.975 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 11.169 0.319 0.245 1.975 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 0.233 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 0.227 0.228 0.229 92 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 93 11.184 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 0.372 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 95 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 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 0.201 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 0.200 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 1.957 0.538 0.034 0.208 0.217 0.211 0.098 0.081 0.100 0.109 0.082 0.072 0.091 0.115 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 16. Mean atomic displacement = 0.0222 * Maximum dynamic memory allocated = 1383 MB siesta: ============================== Begin CG move = 48 ============================== outcoor: Atomic coordinates (fractional): 0.48003583 0.41972372 0.37867068 1 1 O 0.48037779 0.91876312 0.37542557 1 2 O 0.98652308 0.16926545 0.37577470 1 3 O 1.01703192 0.65933411 0.38056623 1 4 O 0.65057953 0.17008240 0.37592185 1 5 O 0.65281993 0.67456056 0.38041827 1 6 O 0.81672812 0.42213132 0.37948788 1 7 O 0.81970977 0.92045976 0.37603513 1 8 O 0.14879291 0.44428472 0.37912310 1 9 O 0.15365833 0.91669323 0.38024433 1 10 O 0.31622715 0.17113058 0.37687654 1 11 O 0.31303257 0.66117921 0.38470917 1 12 O 0.64963593 0.33905227 0.36834752 2 13 Zn 0.65052803 0.83854171 0.36731509 2 14 Zn 0.98140122 0.33651549 0.36962064 2 15 Zn 0.98913378 0.83991625 0.36809816 2 16 Zn 0.31691603 0.33760790 0.36675691 2 17 Zn 0.31511321 0.82958844 0.36950435 2 18 Zn 0.48347119 0.08696423 0.36643344 2 19 Zn 0.48942237 0.58708720 0.36955219 2 20 Zn 0.15230587 0.08037715 0.36736589 2 21 Zn 0.08068262 0.57385560 0.34699338 2 22 Zn 0.81750996 0.08791066 0.36598611 2 23 Zn 0.81372208 0.58776134 0.36999770 2 24 Zn 0.65193961 0.33080718 0.32444089 1 25 O 0.65204028 0.82910521 0.32354698 1 26 O 0.98693624 0.34209767 0.32591281 1 27 O 0.98679072 0.82770461 0.32504143 1 28 O 0.31626691 0.33269161 0.32414601 1 29 O 0.31566687 0.82749363 0.32566801 1 30 O 0.48366806 0.08135021 0.32243650 1 31 O 0.48615158 0.58292438 0.32565820 1 32 O 0.14951782 0.08209281 0.32307323 1 33 O 0.15365148 0.58263791 0.31126863 1 34 O 0.82096029 0.08464003 0.32224951 1 35 O 0.82399876 0.58245552 0.32607300 1 36 O 0.81613518 0.41404792 0.31004323 2 37 Zn 0.81869763 0.91428945 0.31041020 2 38 Zn 0.15286824 0.40266325 0.30729186 2 39 Zn 0.15162452 0.91314318 0.30968413 2 40 Zn 0.48491585 0.41441024 0.31106954 2 41 Zn 0.48327615 0.91241975 0.31064505 2 42 Zn 0.65104031 0.16416819 0.30910475 2 43 Zn 0.65203832 0.66253695 0.30959527 2 44 Zn 0.31746017 0.16482258 0.30917047 2 45 Zn 0.33300900 0.67069207 0.30752194 2 46 Zn 0.98531842 0.17201859 0.30982269 2 47 Zn 0.96998821 0.67280034 0.30599013 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 0.16808848 0.58647672 0.39443111 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 -7.3674 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 -117980.4163 -117980.4599 -117980.5427 0.0567 -4.9350 Dipole moment in unit cell = 0.0000 -0.0000 4.3135 D Electric field for dipole correction = -0.000000 0.000000 -0.001192 Ry/Bohr/e siesta: 2 -117993.6025 -117979.8305 -117979.9068 0.9308 -3.8162 Dipole moment in unit cell = -0.0000 0.0000 -6.9059 D Electric field for dipole correction = 0.000000 -0.000000 0.001909 Ry/Bohr/e siesta: 3 -117980.3833 -117980.4582 -117980.5184 0.0486 -4.9870 Dipole moment in unit cell = -0.0000 0.0000 -6.6609 D Electric field for dipole correction = 0.000000 -0.000000 0.001841 Ry/Bohr/e siesta: 4 -117980.3803 -117980.4556 -117980.5347 0.0427 -5.0076 Dipole moment in unit cell = -0.0000 0.0000 -6.7160 D Electric field for dipole correction = 0.000000 -0.000000 0.001856 Ry/Bohr/e siesta: 5 -117980.3794 -117980.4557 -117980.5401 0.0439 -5.0031 Dipole moment in unit cell = -0.0000 0.0000 -6.6671 D Electric field for dipole correction = 0.000000 -0.000000 0.001843 Ry/Bohr/e siesta: 6 -117980.3776 -117980.4178 -117980.5009 0.0380 -4.9846 Dipole moment in unit cell = -0.0000 0.0000 -6.5401 D Electric field for dipole correction = 0.000000 -0.000000 0.001808 Ry/Bohr/e siesta: 7 -117980.3773 -117980.4030 -117980.4859 0.0334 -4.9889 Dipole moment in unit cell = -0.0000 0.0000 -6.5304 D Electric field for dipole correction = 0.000000 -0.000000 0.001805 Ry/Bohr/e siesta: 8 -117980.3806 -117980.3745 -117980.4595 0.0126 -4.9798 Dipole moment in unit cell = -0.0000 0.0000 -6.5138 D Electric field for dipole correction = 0.000000 -0.000000 0.001800 Ry/Bohr/e siesta: 9 -117980.3799 -117980.3739 -117980.4572 0.0105 -4.9830 Dipole moment in unit cell = -0.0000 0.0000 -6.5485 D Electric field for dipole correction = 0.000000 -0.000000 0.001810 Ry/Bohr/e siesta: 10 -117980.3793 -117980.3696 -117980.4528 0.0053 -4.9836 Dipole moment in unit cell = -0.0000 0.0000 -6.5498 D Electric field for dipole correction = 0.000000 -0.000000 0.001810 Ry/Bohr/e siesta: 11 -117980.3784 -117980.3661 -117980.4479 0.0100 -4.9873 Dipole moment in unit cell = -0.0000 0.0000 -6.5848 D Electric field for dipole correction = 0.000000 -0.000000 0.001820 Ry/Bohr/e siesta: 12 -117980.3779 -117980.3654 -117980.4472 0.0052 -4.9871 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: 13 -117980.3773 -117980.3651 -117980.4467 0.0071 -4.9860 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: 14 -117980.3769 -117980.3658 -117980.4473 0.0024 -4.9880 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: 15 -117980.3764 -117980.3661 -117980.4476 0.0032 -4.9896 Dipole moment in unit cell = -0.0000 0.0000 -6.6322 D Electric field for dipole correction = 0.000000 -0.000000 0.001833 Ry/Bohr/e siesta: 16 -117980.3762 -117980.3674 -117980.4492 0.0032 -4.9919 Dipole moment in unit cell = -0.0000 0.0000 -6.6353 D Electric field for dipole correction = 0.000000 -0.000000 0.001834 Ry/Bohr/e siesta: 17 -117980.3761 -117980.3682 -117980.4502 0.0027 -4.9927 Dipole moment in unit cell = -0.0000 0.0000 -6.6386 D Electric field for dipole correction = 0.000000 -0.000000 0.001835 Ry/Bohr/e siesta: 18 -117980.3759 -117980.3699 -117980.4520 0.0010 -4.9940 Dipole moment in unit cell = -0.0000 0.0000 -6.6411 D Electric field for dipole correction = 0.000000 -0.000000 0.001836 Ry/Bohr/e siesta: 19 -117980.3759 -117980.3701 -117980.4523 0.0009 -4.9938 Dipole moment in unit cell = -0.0000 0.0000 -6.6421 D Electric field for dipole correction = 0.000000 -0.000000 0.001836 Ry/Bohr/e siesta: 20 -117980.3759 -117980.3714 -117980.4535 0.0009 -4.9934 Dipole moment in unit cell = -0.0000 0.0000 -6.6418 D Electric field for dipole correction = 0.000000 -0.000000 0.001836 Ry/Bohr/e siesta: 21 -117980.3759 -117980.3715 -117980.4536 0.0007 -4.9931 Dipole moment in unit cell = -0.0000 0.0000 -6.6407 D Electric field for dipole correction = 0.000000 -0.000000 0.001835 Ry/Bohr/e siesta: 22 -117980.3759 -117980.3715 -117980.4537 0.0007 -4.9932 Dipole moment in unit cell = -0.0000 0.0000 -6.6397 D Electric field for dipole correction = 0.000000 -0.000000 0.001835 Ry/Bohr/e siesta: 23 -117980.3759 -117980.3734 -117980.4556 0.0005 -4.9927 Dipole moment in unit cell = -0.0000 0.0000 -6.6385 D Electric field for dipole correction = 0.000000 -0.000000 0.001835 Ry/Bohr/e siesta: E_KS(eV) = -117980.3734 siesta: Atomic forces (eV/Ang): 1 0.091963 0.099365 -0.097480 2 0.234539 0.105643 0.066318 3 0.088553 -0.005042 0.089987 4 -0.323290 0.025204 0.203639 5 0.015044 -0.057450 0.006470 6 -0.039265 -0.003490 -0.094318 7 0.193665 -0.036630 0.033469 8 -0.019288 -0.130586 -0.040743 9 0.168411 0.030266 -0.042146 10 -0.048500 0.092206 -0.039258 11 -0.110478 0.059144 -0.158306 12 0.242313 0.183913 0.176536 13 0.082298 -0.102901 -0.008312 14 0.096568 -0.144293 0.086141 15 -0.098919 0.091991 0.097465 16 -0.116025 -0.144880 -0.083960 17 0.140895 -0.059365 0.241104 18 0.088123 -0.043837 -0.039310 19 -0.097305 0.086779 -0.021253 20 0.071615 0.053791 0.090676 21 -0.008736 -0.185263 0.096069 22 -0.287468 -0.665522 0.074830 23 0.087275 -0.091967 -0.063399 24 -0.222088 0.008381 0.127415 25 -0.040610 0.050359 -0.186564 26 0.031422 -0.011482 -0.009098 27 -0.006681 -0.142651 -0.107087 28 -0.061157 0.026554 -0.050959 29 0.055147 -0.124610 -0.022670 30 0.008147 0.103645 -0.098905 31 0.049912 0.025447 0.073452 32 -0.045171 0.017421 -0.139996 33 0.105569 -0.079943 0.016175 34 -0.142958 0.082443 0.489552 35 -0.161033 -0.125802 0.014354 36 0.259497 0.031204 -0.131013 37 0.098945 -0.074549 -0.010650 38 -0.025986 0.010955 -0.000338 39 -0.030066 0.043565 0.111501 40 0.050537 0.003372 0.073178 41 0.040552 -0.022667 -0.169534 42 0.006817 0.013086 0.041585 43 -0.019344 0.025337 -0.022574 44 -0.021248 -0.005646 -0.022887 45 -0.028970 -0.149253 0.014446 46 -0.122898 -0.022573 0.092014 47 0.036890 -0.057038 -0.104852 48 -0.048247 0.193851 -0.267566 49 0.045560 0.098724 0.649271 50 0.084644 -0.128934 0.549314 51 -0.041569 -0.305475 -0.753841 52 -0.010623 -0.106299 0.465853 53 -0.010980 0.061097 0.744989 54 -0.065423 -0.113892 0.584443 55 0.007009 0.049715 0.477059 56 0.085245 -0.110714 0.853337 57 0.041592 0.184148 0.641459 58 -0.285664 0.161768 -0.675859 59 -0.050387 0.067982 0.553877 60 0.250246 0.153971 -0.023409 61 -0.026011 0.035173 0.175260 62 -0.117295 -0.046444 -0.135151 63 0.030649 0.016866 0.148123 64 0.003988 -0.065372 -0.026754 65 0.005809 0.069858 0.123682 66 0.114419 -0.014786 0.331296 67 0.097401 -0.068660 -0.127259 68 0.071118 0.031145 -0.131982 69 -0.011446 -0.114172 -0.182331 70 -0.046566 0.150119 -0.194802 71 -0.081413 -0.092979 -0.028021 72 -0.018510 0.076431 0.003942 73 0.011109 -0.001712 -0.058363 74 0.015461 0.010457 0.001237 75 -0.003247 0.000968 -0.059569 76 0.007128 0.015084 -0.035939 77 -0.003258 -0.008093 -0.041258 78 -0.017361 0.017840 0.037802 79 -0.004402 0.015182 -0.014186 80 -0.017586 -0.007341 -0.003665 81 -0.007270 0.024775 -0.002880 82 0.012466 -0.020931 0.022238 83 0.014712 0.015789 -0.002851 84 0.006887 -0.018365 0.009035 85 -0.003545 0.032296 0.103858 86 -0.008047 0.045466 0.059906 87 0.004474 0.040785 0.110398 88 0.017933 0.045543 0.091198 89 -0.003174 0.029530 0.115657 90 -0.013081 0.039492 0.092341 91 0.006159 -0.041102 -0.103060 92 0.007864 -0.010689 -0.109568 93 -0.004766 -0.032533 -0.109167 94 -0.006626 -0.007484 -0.100175 95 -0.002331 -0.024258 -0.096834 96 -0.001872 -0.004149 -0.092889 97 -0.001885 0.022353 0.150077 98 -0.003335 0.018768 0.159027 99 0.001050 0.024250 0.152825 100 0.001877 0.020158 0.163436 101 0.001291 0.022318 0.149505 102 0.003083 0.020088 0.156601 103 0.003835 -0.013725 0.014530 104 0.003912 -0.020868 0.014081 105 -0.001604 -0.015283 0.009768 106 -0.000914 -0.020330 0.009526 107 -0.001816 -0.011150 0.017642 108 -0.001839 -0.018896 0.014949 109 0.000382 -0.170233 -0.166581 110 0.001635 -0.171300 -0.169856 111 0.000982 -0.169110 -0.167894 112 0.001442 -0.169162 -0.173892 113 -0.002396 -0.168176 -0.167827 114 -0.004000 -0.170973 -0.172338 115 -0.001699 0.067236 -0.202996 116 -0.001369 0.073134 -0.204648 117 -0.001676 0.067624 -0.200667 118 -0.001865 0.069711 -0.203286 119 0.003057 0.064951 -0.202533 120 0.001400 0.072138 -0.202311 121 -0.000302 0.067407 -0.342640 122 -0.000591 0.066528 -0.338949 123 0.000542 0.068472 -0.336708 124 0.001146 0.067360 -0.335384 125 -0.000321 0.067413 -0.349892 126 -0.000319 0.064780 -0.349785 127 -0.000031 -0.030054 -0.205570 128 -0.000104 -0.030673 -0.207796 129 0.000071 -0.030812 -0.210488 130 0.000153 -0.031051 -0.210039 131 -0.000023 -0.028702 -0.197217 132 -0.000121 -0.028991 -0.196208 133 -0.039857 0.082894 -0.513042 ---------------------------------------- Tot 0.258176 -1.149605 -0.897625 ---------------------------------------- Max 0.853337 Res 0.156922 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.665522 constrained Stress-tensor-Voigt (kbar): -17.97 -17.24 -8.37 -0.03 -0.36 0.10 (Free)E + p*V (eV/cell) -117932.3876 Target enthalpy (eV/cell) -117980.4556 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 1.852 -0.029 1.629 1.910 1.667 -0.076 -0.143 -0.079 0.006 0.006 0.004 0.006 0.006 2 6.745 1.846 -0.027 1.640 1.896 1.652 -0.077 -0.136 -0.077 0.006 0.006 0.003 0.006 0.007 3 6.747 1.845 -0.027 1.659 1.911 1.620 -0.074 -0.138 -0.078 0.006 0.006 0.003 0.006 0.007 4 6.754 1.838 -0.032 1.761 1.672 1.758 -0.098 -0.076 -0.101 0.008 0.006 0.004 0.007 0.006 5 6.730 1.850 -0.026 1.637 1.901 1.624 -0.076 -0.135 -0.073 0.007 0.006 0.004 0.006 0.007 6 6.754 1.855 -0.030 1.621 1.908 1.663 -0.076 -0.139 -0.074 0.006 0.006 0.004 0.006 0.006 7 6.764 1.846 -0.028 1.631 1.926 1.660 -0.074 -0.147 -0.079 0.006 0.006 0.004 0.006 0.006 8 6.746 1.848 -0.027 1.644 1.908 1.636 -0.078 -0.138 -0.074 0.006 0.006 0.004 0.006 0.006 9 6.755 1.821 -0.023 1.738 1.708 1.759 -0.102 -0.084 -0.088 0.004 0.007 0.003 0.004 0.009 10 6.765 1.856 -0.031 1.675 1.906 1.626 -0.081 -0.143 -0.074 0.006 0.006 0.004 0.006 0.006 11 6.733 1.853 -0.027 1.649 1.895 1.622 -0.074 -0.136 -0.076 0.006 0.006 0.004 0.006 0.007 12 6.766 1.800 -0.013 1.731 1.724 1.757 -0.084 -0.078 -0.097 0.008 0.004 0.003 0.005 0.005 25 6.792 1.860 -0.041 1.749 1.749 1.744 -0.100 -0.106 -0.096 0.006 0.007 0.005 0.007 0.006 26 6.793 1.859 -0.040 1.743 1.759 1.743 -0.098 -0.108 -0.098 0.006 0.007 0.005 0.008 0.006 27 6.790 1.864 -0.042 1.760 1.740 1.739 -0.105 -0.105 -0.095 0.007 0.007 0.006 0.007 0.006 28 6.793 1.861 -0.041 1.744 1.742 1.760 -0.098 -0.105 -0.103 0.006 0.007 0.006 0.008 0.007 29 6.810 1.860 -0.044 1.772 1.751 1.745 -0.105 -0.107 -0.098 0.007 0.008 0.006 0.008 0.006 30 6.786 1.861 -0.040 1.749 1.734 1.749 -0.096 -0.103 -0.099 0.006 0.007 0.006 0.008 0.006 31 6.800 1.860 -0.042 1.751 1.758 1.745 -0.099 -0.109 -0.098 0.007 0.008 0.005 0.007 0.006 32 6.787 1.861 -0.040 1.744 1.737 1.751 -0.098 -0.103 -0.097 0.006 0.008 0.006 0.007 0.006 33 6.785 1.859 -0.039 1.740 1.752 1.741 -0.097 -0.106 -0.097 0.006 0.007 0.005 0.007 0.006 34 6.798 1.888 -0.056 1.786 1.693 1.749 -0.111 -0.084 -0.107 0.007 0.009 0.007 0.008 0.007 35 6.801 1.860 -0.042 1.747 1.764 1.747 -0.100 -0.109 -0.099 0.006 0.008 0.005 0.007 0.006 36 6.776 1.870 -0.043 1.762 1.728 1.725 -0.100 -0.102 -0.098 0.006 0.007 0.006 0.007 0.007 49 6.814 1.855 -0.041 1.763 1.748 1.765 -0.103 -0.103 -0.103 0.007 0.007 0.006 0.008 0.006 50 6.813 1.855 -0.041 1.765 1.752 1.758 -0.103 -0.104 -0.102 0.007 0.008 0.006 0.007 0.006 51 6.837 1.858 -0.046 1.781 1.759 1.770 -0.109 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.817 1.855 -0.041 1.770 1.748 1.762 -0.104 -0.103 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.808 1.854 -0.040 1.757 1.752 1.758 -0.101 -0.105 -0.101 0.007 0.007 0.006 0.007 0.006 54 6.811 1.855 -0.041 1.763 1.751 1.757 -0.102 -0.105 -0.102 0.007 0.007 0.006 0.007 0.006 55 6.813 1.856 -0.041 1.758 1.757 1.760 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.808 1.856 -0.041 1.759 1.751 1.757 -0.101 -0.106 -0.101 0.007 0.007 0.006 0.007 0.007 57 6.808 1.856 -0.040 1.755 1.754 1.760 -0.101 -0.107 -0.101 0.006 0.007 0.006 0.008 0.007 58 6.840 1.858 -0.047 1.776 1.758 1.781 -0.109 -0.104 -0.110 0.007 0.008 0.006 0.008 0.007 59 6.813 1.856 -0.041 1.759 1.756 1.760 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 60 6.826 1.857 -0.044 1.765 1.762 1.770 -0.105 -0.108 -0.106 0.007 0.008 0.006 0.008 0.007 73 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 74 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 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 6.830 1.855 -0.043 1.770 1.766 1.766 -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 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.830 1.854 -0.043 1.772 1.763 1.768 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.765 1.749 1.767 -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 1.749 1.767 -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 1.767 -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 1.748 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 1.767 -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 1.748 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 1.736 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 11.144 0.334 0.239 1.961 1.977 1.965 1.976 1.950 0.010 0.008 0.010 0.008 0.010 0.230 0.233 0.232 14 11.142 0.330 0.245 1.960 1.974 1.964 1.975 1.948 0.010 0.008 0.011 0.009 0.010 0.228 0.236 0.233 15 11.164 0.355 0.231 1.965 1.977 1.970 1.982 1.963 0.009 0.007 0.009 0.005 0.008 0.239 0.232 0.213 16 11.158 0.351 0.235 1.961 1.981 1.970 1.973 1.968 0.008 0.006 0.009 0.008 0.009 0.207 0.233 0.240 17 11.151 0.344 0.234 1.966 1.974 1.969 1.979 1.963 0.009 0.009 0.009 0.006 0.008 0.233 0.233 0.214 18 11.137 0.334 0.235 1.956 1.978 1.968 1.976 1.967 0.009 0.008 0.010 0.008 0.009 0.214 0.234 0.231 19 11.134 0.327 0.245 1.950 1.974 1.963 1.974 1.955 0.011 0.009 0.011 0.009 0.011 0.231 0.233 0.230 20 11.152 0.345 0.233 1.970 1.977 1.971 1.977 1.958 0.008 0.007 0.009 0.008 0.009 0.225 0.234 0.220 21 11.148 0.339 0.239 1.943 1.975 1.964 1.977 1.966 0.010 0.009 0.011 0.008 0.011 0.234 0.235 0.226 22 11.210 0.270 0.379 1.980 1.975 1.956 1.961 1.981 0.005 0.009 0.008 0.008 0.005 0.228 0.223 0.220 23 11.135 0.322 0.248 1.950 1.974 1.964 1.973 1.957 0.011 0.009 0.011 0.009 0.011 0.231 0.235 0.230 24 11.192 0.369 0.235 1.970 1.979 1.973 1.978 1.962 0.008 0.007 0.009 0.005 0.008 0.235 0.234 0.220 37 11.210 0.405 0.202 1.976 1.979 1.974 1.977 1.975 0.005 0.005 0.008 0.006 0.006 0.228 0.227 0.237 38 11.196 0.386 0.211 1.975 1.979 1.974 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.234 0.225 0.228 39 11.168 0.280 0.282 1.978 1.977 1.970 1.977 1.972 0.004 0.004 0.006 0.006 0.006 0.228 0.240 0.238 40 11.197 0.392 0.207 1.975 1.978 1.972 1.978 1.975 0.006 0.006 0.008 0.006 0.006 0.234 0.225 0.228 41 11.201 0.393 0.208 1.975 1.979 1.974 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.230 0.224 0.234 42 11.196 0.383 0.212 1.975 1.979 1.974 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.235 0.224 0.230 43 11.186 0.374 0.216 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.230 0.223 0.233 44 11.219 0.406 0.205 1.977 1.979 1.975 1.978 1.974 0.006 0.006 0.008 0.006 0.006 0.234 0.227 0.234 45 11.194 0.378 0.215 1.973 1.979 1.974 1.978 1.976 0.006 0.005 0.008 0.006 0.006 0.229 0.224 0.236 46 11.180 0.352 0.233 1.974 1.977 1.973 1.977 1.975 0.006 0.006 0.007 0.006 0.005 0.231 0.228 0.230 47 11.204 0.395 0.207 1.972 1.979 1.975 1.979 1.977 0.006 0.006 0.008 0.005 0.006 0.228 0.224 0.238 48 11.197 0.274 0.300 1.976 1.976 1.966 1.975 1.977 0.006 0.006 0.006 0.005 0.005 0.240 0.252 0.233 61 11.167 0.330 0.236 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.227 0.233 62 11.176 0.326 0.242 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.233 0.232 63 11.168 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 0.228 0.233 64 11.177 0.331 0.239 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.233 0.232 0.233 65 11.169 0.332 0.236 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 11.136 0.306 0.246 1.976 1.979 1.975 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.227 0.217 0.229 67 11.177 0.341 0.232 1.976 1.980 1.974 1.979 1.976 0.006 0.005 0.006 0.005 0.006 0.232 0.230 0.230 68 11.179 0.345 0.231 1.976 1.980 1.973 1.979 1.976 0.006 0.005 0.007 0.005 0.006 0.231 0.231 0.231 69 11.180 0.343 0.232 1.976 1.980 1.973 1.979 1.976 0.006 0.005 0.006 0.005 0.006 0.233 0.231 0.230 70 11.177 0.340 0.233 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.231 0.232 71 11.174 0.346 0.228 1.976 1.980 1.973 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.229 72 11.175 0.348 0.227 1.976 1.980 1.973 1.979 1.975 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 11.169 0.319 0.245 1.975 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 0.233 0.232 91 11.182 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.227 0.228 0.228 92 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 93 11.184 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 0.372 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 95 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 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 0.201 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 0.200 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 1.956 0.536 0.033 0.205 0.224 0.209 0.099 0.077 0.101 0.110 0.083 0.071 0.093 0.116 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1385 MB siesta: ============================== Begin CG move = 49 ============================== outcoor: Atomic coordinates (fractional): 0.47942966 0.41916818 0.37852447 1 1 O 0.48029486 0.91911821 0.37520693 1 2 O 0.98641456 0.16873723 0.37563847 1 3 O 1.01645004 0.65990809 0.38039891 1 4 O 0.65039157 0.16990462 0.37595976 1 5 O 0.65275995 0.67459393 0.38039579 1 6 O 0.81618018 0.42252110 0.37967828 1 7 O 0.81961119 0.92019740 0.37594008 1 8 O 0.14816080 0.44402726 0.37856214 1 9 O 0.15272837 0.91682239 0.38012762 1 10 O 0.31592261 0.17118543 0.37687788 1 11 O 0.31529211 0.66192377 0.38485218 1 12 O 0.64925669 0.33900074 0.36841388 2 13 Zn 0.65045314 0.83863439 0.36730442 2 14 Zn 0.98092461 0.33657841 0.36964739 2 15 Zn 0.98843547 0.84008732 0.36777629 2 16 Zn 0.31660776 0.33735971 0.36629808 2 17 Zn 0.31469813 0.82950049 0.36948996 2 18 Zn 0.48316292 0.08710468 0.36637316 2 19 Zn 0.48882275 0.58704263 0.36961457 2 20 Zn 0.15235025 0.08042634 0.36727968 2 21 Zn 0.07042652 0.57213788 0.34614205 2 22 Zn 0.81755037 0.08789225 0.36587465 2 23 Zn 0.81262324 0.58810556 0.37012632 2 24 Zn 0.65191846 0.33059106 0.32458490 1 25 O 0.65251568 0.82934911 0.32350786 1 26 O 0.98709029 0.34315955 0.32601718 1 27 O 0.98627928 0.82781536 0.32489149 1 28 O 0.31611526 0.33221557 0.32384478 1 29 O 0.31543179 0.82795449 0.32567069 1 30 O 0.48382144 0.08149850 0.32242232 1 31 O 0.48661159 0.58310283 0.32569383 1 32 O 0.14939902 0.08256165 0.32304908 1 33 O 0.15344846 0.58256313 0.31125714 1 34 O 0.82114748 0.08492065 0.32226581 1 35 O 0.82493155 0.58236684 0.32614662 1 36 O 0.81598070 0.41364990 0.30988572 2 37 Zn 0.81857194 0.91468411 0.31032149 2 38 Zn 0.15295526 0.40298233 0.30725147 2 39 Zn 0.15172284 0.91342449 0.30966499 2 40 Zn 0.48513522 0.41437848 0.31101395 2 41 Zn 0.48317852 0.91239226 0.31083535 2 42 Zn 0.65110107 0.16404899 0.30917863 2 43 Zn 0.65202603 0.66261786 0.30958127 2 44 Zn 0.31741449 0.16423291 0.30910643 2 45 Zn 0.33313108 0.67066597 0.30766240 2 46 Zn 0.98540470 0.17151774 0.30984512 2 47 Zn 0.96953376 0.67344274 0.30572202 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 0.16981416 0.58665184 0.39369649 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 -7.4449 D Electric field for dipole correction = 0.000000 -0.000000 0.002058 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117980.4516 -117980.5007 -117980.5829 0.0446 -4.9588 Dipole moment in unit cell = 0.0000 -0.0000 3.3800 D Electric field for dipole correction = -0.000000 0.000000 -0.000934 Ry/Bohr/e siesta: 2 -117991.9865 -117979.9517 -117980.0277 0.9174 -3.9463 Dipole moment in unit cell = -0.0000 0.0000 -7.0497 D Electric field for dipole correction = 0.000000 -0.000000 0.001949 Ry/Bohr/e siesta: 3 -117980.4242 -117980.4990 -117980.5606 0.0421 -5.0036 Dipole moment in unit cell = -0.0000 0.0000 -6.7996 D Electric field for dipole correction = 0.000000 -0.000000 0.001879 Ry/Bohr/e siesta: 4 -117980.4203 -117980.4963 -117980.5746 0.0401 -5.0252 Dipole moment in unit cell = -0.0000 0.0000 -6.8528 D Electric field for dipole correction = 0.000000 -0.000000 0.001894 Ry/Bohr/e siesta: 5 -117980.4195 -117980.4963 -117980.5800 0.0402 -5.0208 Dipole moment in unit cell = -0.0000 0.0000 -6.8385 D Electric field for dipole correction = 0.000000 -0.000000 0.001890 Ry/Bohr/e siesta: 6 -117980.4182 -117980.4560 -117980.5384 0.0354 -4.9980 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: 7 -117980.4181 -117980.4397 -117980.5215 0.0327 -5.0017 Dipole moment in unit cell = -0.0000 0.0000 -6.7057 D Electric field for dipole correction = 0.000000 -0.000000 0.001853 Ry/Bohr/e siesta: 8 -117980.4207 -117980.4153 -117980.4992 0.0112 -4.9958 Dipole moment in unit cell = -0.0000 0.0000 -6.6891 D Electric field for dipole correction = 0.000000 -0.000000 0.001849 Ry/Bohr/e siesta: 9 -117980.4200 -117980.4143 -117980.4966 0.0093 -4.9990 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: 10 -117980.4196 -117980.4105 -117980.4927 0.0061 -5.0010 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: 11 -117980.4187 -117980.4076 -117980.4887 0.0108 -5.0061 Dipole moment in unit cell = -0.0000 0.0000 -6.7336 D Electric field for dipole correction = 0.000000 -0.000000 0.001861 Ry/Bohr/e siesta: 12 -117980.4180 -117980.4072 -117980.4884 0.0054 -5.0055 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: 13 -117980.4176 -117980.4070 -117980.4882 0.0042 -5.0046 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: 14 -117980.4171 -117980.4075 -117980.4886 0.0026 -5.0062 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: 15 -117980.4168 -117980.4078 -117980.4890 0.0023 -5.0074 Dipole moment in unit cell = -0.0000 0.0000 -6.7834 D Electric field for dipole correction = 0.000000 -0.000000 0.001875 Ry/Bohr/e siesta: 16 -117980.4167 -117980.4091 -117980.4905 0.0030 -5.0093 Dipole moment in unit cell = -0.0000 0.0000 -6.7823 D Electric field for dipole correction = 0.000000 -0.000000 0.001875 Ry/Bohr/e siesta: 17 -117980.4163 -117980.4097 -117980.4911 0.0012 -5.0102 Dipole moment in unit cell = -0.0000 0.0000 -6.7865 D Electric field for dipole correction = 0.000000 -0.000000 0.001876 Ry/Bohr/e siesta: 18 -117980.4164 -117980.4107 -117980.4923 0.0008 -5.0107 Dipole moment in unit cell = -0.0000 0.0000 -6.7877 D Electric field for dipole correction = 0.000000 -0.000000 0.001876 Ry/Bohr/e siesta: 19 -117980.4164 -117980.4112 -117980.4927 0.0012 -5.0108 Dipole moment in unit cell = -0.0000 0.0000 -6.7884 D Electric field for dipole correction = 0.000000 -0.000000 0.001876 Ry/Bohr/e siesta: 20 -117980.4164 -117980.4123 -117980.4938 0.0011 -5.0105 Dipole moment in unit cell = -0.0000 0.0000 -6.7863 D Electric field for dipole correction = 0.000000 -0.000000 0.001876 Ry/Bohr/e siesta: 21 -117980.4164 -117980.4124 -117980.4939 0.0007 -5.0103 Dipole moment in unit cell = -0.0000 0.0000 -6.7857 D Electric field for dipole correction = 0.000000 -0.000000 0.001876 Ry/Bohr/e siesta: 22 -117980.4164 -117980.4133 -117980.4949 0.0007 -5.0100 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: 23 -117980.4165 -117980.4133 -117980.4949 0.0007 -5.0101 Dipole moment in unit cell = -0.0000 0.0000 -6.7813 D Electric field for dipole correction = 0.000000 -0.000000 0.001874 Ry/Bohr/e siesta: 24 -117980.4165 -117980.4138 -117980.4954 0.0007 -5.0100 Dipole moment in unit cell = -0.0000 0.0000 -6.7797 D Electric field for dipole correction = 0.000000 -0.000000 0.001874 Ry/Bohr/e siesta: 25 -117980.4164 -117980.4149 -117980.4965 0.0003 -5.0099 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: E_KS(eV) = -117980.4150 siesta: Atomic forces (eV/Ang): 1 0.065802 0.153964 -0.094421 2 0.195943 0.055068 0.040659 3 0.078003 0.116268 0.102415 4 -0.128669 -0.085248 0.160658 5 0.043450 -0.059361 -0.010398 6 -0.168297 0.056471 -0.074750 7 0.219008 -0.084288 0.008666 8 -0.059958 -0.050584 -0.022536 9 0.200861 0.148203 -0.040058 10 0.018718 0.059101 -0.046585 11 -0.087698 0.071929 -0.175367 12 0.205387 0.186583 0.218861 13 0.141683 -0.105812 0.018154 14 0.079597 -0.169860 0.091066 15 -0.133259 0.031598 0.143354 16 -0.092731 -0.212350 0.054346 17 0.117540 -0.016257 0.142963 18 0.071066 0.029653 -0.020413 19 -0.064004 0.113009 -0.022866 20 0.123505 0.022436 0.055197 21 -0.013079 -0.199221 0.122847 22 -0.271642 -0.924251 0.671630 23 0.024133 -0.116651 0.003106 24 -0.229520 -0.101540 0.159839 25 -0.022326 0.086527 -0.237971 26 -0.002925 -0.057979 -0.005236 27 -0.046147 -0.172303 -0.157174 28 -0.021774 0.049024 -0.089533 29 0.117188 -0.125454 0.004541 30 0.009230 0.056530 -0.102803 31 0.032929 0.012324 0.077783 32 -0.047585 -0.014459 -0.150326 33 0.129163 -0.136000 0.020567 34 -0.104629 0.147379 0.435156 35 -0.182938 -0.145755 -0.000411 36 0.287052 -0.004898 -0.141568 37 0.080244 -0.069115 0.022088 38 -0.015197 0.024378 -0.029977 39 -0.014626 0.002517 0.130879 40 0.020792 -0.024671 0.076070 41 0.013208 -0.021472 -0.144206 42 0.031810 0.014564 0.016726 43 -0.025536 0.050057 -0.068442 44 -0.012300 0.017370 -0.017098 45 -0.007839 -0.141835 -0.007697 46 -0.198824 -0.034167 0.040683 47 0.027126 0.129235 -0.124514 48 -0.077076 0.280934 -0.338596 49 0.040847 0.105063 0.632639 50 0.089572 -0.127222 0.529765 51 -0.050701 -0.310590 -0.804100 52 -0.019274 -0.102476 0.463865 53 0.002422 0.063613 0.739989 54 -0.062990 -0.114228 0.613745 55 0.013843 0.055896 0.494540 56 0.103594 -0.119627 0.867221 57 0.038219 0.187205 0.654670 58 -0.293565 0.162876 -0.821798 59 -0.052437 0.059202 0.533310 60 0.256845 0.153260 0.018896 61 -0.031108 0.040604 0.167472 62 -0.127768 -0.045397 -0.158954 63 0.031481 0.007103 0.151347 64 -0.012629 -0.060004 -0.027395 65 0.010238 0.072187 0.115487 66 0.138158 -0.021850 0.344342 67 0.090622 -0.070921 -0.122347 68 0.084078 0.026124 -0.124089 69 0.007983 -0.120306 -0.189853 70 -0.041593 0.167554 -0.210563 71 -0.094251 -0.106023 -0.040869 72 -0.035027 0.088177 0.004675 73 0.012171 -0.002069 -0.057130 74 0.016803 0.009533 0.010579 75 -0.002475 0.002679 -0.062442 76 0.009895 0.014188 -0.035006 77 -0.005006 -0.007941 -0.040590 78 -0.021554 0.018965 0.039393 79 -0.003568 0.015796 -0.013453 80 -0.019632 -0.007180 -0.007063 81 -0.010265 0.026021 0.000777 82 0.011596 -0.023120 0.027914 83 0.016940 0.017885 0.001167 84 0.009856 -0.020682 0.010068 85 -0.003053 0.031036 0.102752 86 -0.005713 0.045922 0.054940 87 0.005499 0.039759 0.110431 88 0.018406 0.047426 0.092659 89 -0.004679 0.027659 0.115662 90 -0.015881 0.041228 0.089669 91 0.007397 -0.041179 -0.103483 92 0.010722 -0.010381 -0.110274 93 -0.004826 -0.034397 -0.113036 94 -0.008002 -0.006722 -0.101625 95 -0.003505 -0.023991 -0.098102 96 -0.003373 -0.003435 -0.091334 97 -0.002157 0.022571 0.149896 98 -0.003414 0.018292 0.159090 99 0.000912 0.024588 0.153273 100 0.001351 0.020085 0.164728 101 0.001674 0.022763 0.149709 102 0.003694 0.019740 0.157514 103 0.003902 -0.013425 0.015691 104 0.004138 -0.021088 0.014615 105 -0.001321 -0.015328 0.010123 106 -0.000618 -0.020550 0.009203 107 -0.002133 -0.011128 0.018277 108 -0.002396 -0.019079 0.015023 109 0.000212 -0.170359 -0.166371 110 0.001329 -0.171228 -0.170047 111 0.001256 -0.169115 -0.167890 112 0.001900 -0.169040 -0.174156 113 -0.002506 -0.168074 -0.167881 114 -0.004161 -0.170786 -0.173097 115 -0.001494 0.066927 -0.203259 116 -0.001161 0.073437 -0.204988 117 -0.002000 0.067302 -0.200878 118 -0.002209 0.069981 -0.203348 119 0.003173 0.064642 -0.202501 120 0.001536 0.072302 -0.202015 121 -0.000264 0.067447 -0.342763 122 -0.000512 0.066399 -0.339005 123 0.000570 0.068551 -0.336739 124 0.001179 0.067215 -0.335354 125 -0.000389 0.067479 -0.349996 126 -0.000435 0.064650 -0.349787 127 -0.000028 -0.030043 -0.205482 128 -0.000090 -0.030680 -0.207700 129 0.000075 -0.030774 -0.210398 130 0.000156 -0.031034 -0.209942 131 -0.000030 -0.028676 -0.197134 132 -0.000140 -0.028992 -0.196104 133 -0.329101 0.019717 -0.789902 ---------------------------------------- Tot 0.069666 -1.346502 -0.939817 ---------------------------------------- Max 0.924251 Res 0.171104 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.924251 constrained Stress-tensor-Voigt (kbar): -18.15 -17.23 -8.62 -0.00 -0.25 0.21 (Free)E + p*V (eV/cell) -117931.9720 Target enthalpy (eV/cell) -117980.4966 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 1.852 -0.029 1.629 1.909 1.667 -0.077 -0.143 -0.079 0.006 0.006 0.004 0.006 0.006 2 6.745 1.846 -0.027 1.639 1.896 1.653 -0.077 -0.136 -0.077 0.006 0.006 0.003 0.006 0.007 3 6.747 1.845 -0.026 1.660 1.911 1.619 -0.074 -0.138 -0.077 0.006 0.006 0.003 0.006 0.007 4 6.748 1.836 -0.030 1.755 1.675 1.753 -0.096 -0.076 -0.099 0.008 0.006 0.004 0.007 0.006 5 6.729 1.850 -0.026 1.636 1.900 1.623 -0.075 -0.135 -0.073 0.007 0.006 0.004 0.006 0.006 6 6.756 1.854 -0.030 1.621 1.909 1.664 -0.076 -0.139 -0.074 0.006 0.006 0.004 0.006 0.006 7 6.761 1.846 -0.027 1.628 1.925 1.660 -0.073 -0.146 -0.079 0.006 0.006 0.004 0.006 0.006 8 6.747 1.848 -0.027 1.644 1.908 1.635 -0.078 -0.138 -0.073 0.006 0.006 0.004 0.006 0.006 9 6.754 1.819 -0.022 1.734 1.714 1.754 -0.100 -0.085 -0.088 0.004 0.007 0.003 0.004 0.009 10 6.763 1.856 -0.031 1.674 1.905 1.626 -0.080 -0.142 -0.074 0.006 0.006 0.004 0.006 0.006 11 6.732 1.853 -0.027 1.649 1.894 1.621 -0.074 -0.136 -0.076 0.006 0.006 0.004 0.006 0.007 12 6.774 1.801 -0.014 1.731 1.733 1.759 -0.085 -0.078 -0.098 0.008 0.004 0.003 0.005 0.005 25 6.792 1.860 -0.041 1.749 1.747 1.745 -0.099 -0.106 -0.096 0.006 0.008 0.005 0.007 0.006 26 6.794 1.859 -0.041 1.743 1.761 1.743 -0.098 -0.108 -0.098 0.006 0.007 0.005 0.008 0.006 27 6.789 1.865 -0.042 1.759 1.739 1.739 -0.105 -0.104 -0.095 0.007 0.007 0.006 0.007 0.006 28 6.795 1.861 -0.042 1.744 1.742 1.762 -0.098 -0.105 -0.103 0.006 0.007 0.006 0.008 0.007 29 6.812 1.860 -0.044 1.773 1.753 1.747 -0.105 -0.107 -0.098 0.007 0.008 0.006 0.008 0.006 30 6.787 1.861 -0.040 1.749 1.735 1.748 -0.097 -0.103 -0.099 0.006 0.007 0.006 0.008 0.006 31 6.801 1.860 -0.042 1.753 1.759 1.745 -0.100 -0.109 -0.098 0.007 0.008 0.005 0.007 0.006 32 6.787 1.861 -0.040 1.745 1.738 1.749 -0.098 -0.103 -0.096 0.006 0.008 0.006 0.007 0.006 33 6.787 1.859 -0.039 1.742 1.753 1.741 -0.098 -0.107 -0.097 0.006 0.007 0.005 0.007 0.006 34 6.797 1.888 -0.055 1.783 1.706 1.740 -0.110 -0.085 -0.106 0.008 0.009 0.007 0.008 0.007 35 6.804 1.860 -0.042 1.749 1.765 1.748 -0.100 -0.110 -0.099 0.006 0.008 0.005 0.008 0.007 36 6.776 1.873 -0.045 1.766 1.728 1.720 -0.101 -0.102 -0.099 0.006 0.007 0.006 0.007 0.007 49 6.815 1.855 -0.041 1.764 1.747 1.767 -0.103 -0.103 -0.104 0.007 0.007 0.006 0.008 0.007 50 6.814 1.855 -0.041 1.766 1.752 1.759 -0.104 -0.104 -0.102 0.007 0.008 0.006 0.007 0.006 51 6.837 1.858 -0.046 1.781 1.759 1.770 -0.109 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.817 1.855 -0.041 1.770 1.748 1.762 -0.104 -0.103 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.808 1.854 -0.040 1.758 1.752 1.758 -0.101 -0.105 -0.102 0.007 0.007 0.006 0.007 0.006 54 6.809 1.855 -0.040 1.762 1.751 1.756 -0.102 -0.105 -0.101 0.007 0.007 0.006 0.007 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 6.808 1.856 -0.041 1.760 1.750 1.757 -0.101 -0.106 -0.101 0.007 0.007 0.006 0.007 0.007 57 6.808 1.856 -0.040 1.755 1.754 1.760 -0.101 -0.107 -0.101 0.006 0.007 0.006 0.008 0.007 58 6.842 1.858 -0.048 1.778 1.758 1.783 -0.110 -0.103 -0.110 0.007 0.008 0.006 0.008 0.007 59 6.814 1.856 -0.041 1.759 1.757 1.761 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 60 6.825 1.857 -0.044 1.764 1.762 1.769 -0.105 -0.108 -0.105 0.007 0.008 0.006 0.008 0.007 73 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 74 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 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 6.830 1.855 -0.043 1.770 1.766 1.766 -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 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.830 1.854 -0.043 1.772 1.762 1.768 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.765 1.749 1.767 -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 1.749 1.767 -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 1.768 -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 1.748 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 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.765 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 1.773 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 1.736 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 11.143 0.334 0.240 1.961 1.977 1.965 1.976 1.950 0.010 0.008 0.010 0.008 0.010 0.230 0.232 0.232 14 11.141 0.329 0.245 1.960 1.974 1.964 1.975 1.948 0.010 0.008 0.011 0.009 0.011 0.227 0.236 0.233 15 11.164 0.354 0.232 1.965 1.977 1.970 1.982 1.963 0.009 0.007 0.009 0.005 0.008 0.239 0.231 0.214 16 11.156 0.347 0.237 1.961 1.980 1.970 1.972 1.967 0.008 0.006 0.009 0.009 0.009 0.208 0.233 0.240 17 11.150 0.341 0.236 1.966 1.973 1.969 1.979 1.964 0.009 0.009 0.009 0.007 0.008 0.233 0.233 0.215 18 11.135 0.333 0.236 1.956 1.977 1.968 1.976 1.967 0.009 0.008 0.010 0.008 0.009 0.213 0.233 0.231 19 11.134 0.326 0.246 1.950 1.974 1.963 1.974 1.954 0.011 0.009 0.011 0.009 0.011 0.231 0.233 0.230 20 11.149 0.341 0.235 1.970 1.977 1.971 1.977 1.958 0.008 0.007 0.009 0.008 0.009 0.224 0.234 0.220 21 11.147 0.337 0.241 1.943 1.974 1.964 1.976 1.966 0.010 0.009 0.011 0.009 0.011 0.234 0.235 0.227 22 11.215 0.254 0.383 1.980 1.975 1.960 1.961 1.980 0.005 0.009 0.008 0.008 0.006 0.232 0.228 0.227 23 11.134 0.320 0.249 1.950 1.974 1.964 1.972 1.957 0.011 0.009 0.011 0.009 0.011 0.231 0.235 0.230 24 11.193 0.365 0.239 1.970 1.979 1.973 1.978 1.962 0.007 0.007 0.009 0.005 0.008 0.236 0.234 0.222 37 11.211 0.407 0.202 1.976 1.979 1.974 1.977 1.976 0.005 0.005 0.008 0.006 0.006 0.227 0.227 0.237 38 11.194 0.381 0.213 1.975 1.979 1.974 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.234 0.225 0.228 39 11.166 0.277 0.283 1.978 1.977 1.970 1.977 1.972 0.004 0.004 0.006 0.006 0.006 0.229 0.240 0.238 40 11.197 0.391 0.208 1.975 1.978 1.972 1.978 1.975 0.006 0.006 0.008 0.006 0.006 0.234 0.225 0.228 41 11.201 0.394 0.207 1.975 1.979 1.974 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.229 0.224 0.234 42 11.197 0.384 0.212 1.975 1.979 1.975 1.979 1.973 0.006 0.005 0.007 0.005 0.006 0.235 0.224 0.230 43 11.186 0.373 0.217 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.230 0.223 0.233 44 11.219 0.406 0.204 1.977 1.979 1.975 1.978 1.974 0.006 0.006 0.008 0.006 0.006 0.234 0.228 0.233 45 11.190 0.373 0.217 1.973 1.979 1.973 1.978 1.976 0.006 0.005 0.008 0.006 0.006 0.229 0.225 0.236 46 11.182 0.357 0.229 1.974 1.977 1.973 1.977 1.975 0.006 0.006 0.007 0.006 0.005 0.231 0.228 0.230 47 11.204 0.394 0.208 1.972 1.979 1.975 1.979 1.977 0.006 0.006 0.008 0.006 0.006 0.227 0.224 0.238 48 11.199 0.268 0.306 1.976 1.975 1.965 1.975 1.977 0.006 0.006 0.006 0.005 0.005 0.241 0.253 0.234 61 11.168 0.331 0.236 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.227 0.233 62 11.176 0.326 0.242 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.234 0.232 63 11.168 0.330 0.237 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 11.177 0.331 0.239 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.233 0.232 0.233 65 11.169 0.331 0.236 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 11.136 0.306 0.245 1.976 1.979 1.975 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.227 0.216 0.228 67 11.176 0.341 0.233 1.976 1.980 1.974 1.979 1.976 0.006 0.005 0.006 0.005 0.006 0.232 0.230 0.230 68 11.180 0.345 0.230 1.976 1.980 1.973 1.979 1.976 0.006 0.005 0.007 0.005 0.006 0.231 0.231 0.231 69 11.180 0.343 0.232 1.976 1.980 1.973 1.979 1.976 0.006 0.005 0.006 0.005 0.006 0.233 0.231 0.229 70 11.177 0.339 0.234 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.231 0.232 71 11.174 0.346 0.228 1.976 1.980 1.973 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.228 72 11.175 0.348 0.227 1.976 1.980 1.973 1.979 1.975 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 11.169 0.319 0.245 1.975 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 0.233 0.232 91 11.182 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.227 0.228 0.228 92 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 93 11.184 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 0.372 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 95 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 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 0.201 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 0.200 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 1.956 0.535 0.033 0.202 0.229 0.207 0.100 0.072 0.102 0.112 0.084 0.069 0.095 0.118 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1388 MB siesta: ============================== Begin CG move = 50 ============================== outcoor: Atomic coordinates (fractional): 0.47882350 0.41861264 0.37837825 1 1 O 0.48021194 0.91947330 0.37498829 1 2 O 0.98630603 0.16820901 0.37550223 1 3 O 1.01586815 0.66048207 0.38023159 1 4 O 0.65020361 0.16972684 0.37599768 1 5 O 0.65269998 0.67462729 0.38037331 1 6 O 0.81563223 0.42291089 0.37986869 1 7 O 0.81951261 0.91993504 0.37584504 1 8 O 0.14752868 0.44376979 0.37800117 1 9 O 0.15179841 0.91695154 0.38001090 1 10 O 0.31561807 0.17124029 0.37687922 1 11 O 0.31755165 0.66266832 0.38499519 1 12 O 0.64887744 0.33894920 0.36848023 2 13 Zn 0.65037824 0.83872706 0.36729374 2 14 Zn 0.98044800 0.33664134 0.36967414 2 15 Zn 0.98773716 0.84025840 0.36745442 2 16 Zn 0.31629950 0.33711153 0.36583926 2 17 Zn 0.31428304 0.82941255 0.36947556 2 18 Zn 0.48285466 0.08724512 0.36631287 2 19 Zn 0.48822312 0.58699807 0.36967696 2 20 Zn 0.15239462 0.08047554 0.36719347 2 21 Zn 0.06017043 0.57042016 0.34529072 2 22 Zn 0.81759078 0.08787384 0.36576319 2 23 Zn 0.81152441 0.58844979 0.37025493 2 24 Zn 0.65189730 0.33037495 0.32472890 1 25 O 0.65299109 0.82959301 0.32346875 1 26 O 0.98724434 0.34422143 0.32612155 1 27 O 0.98576784 0.82792611 0.32474156 1 28 O 0.31596361 0.33173953 0.32354355 1 29 O 0.31519671 0.82841536 0.32567336 1 30 O 0.48397481 0.08164678 0.32240815 1 31 O 0.48707161 0.58328129 0.32572946 1 32 O 0.14928022 0.08303049 0.32302493 1 33 O 0.15324545 0.58248836 0.31124564 1 34 O 0.82133467 0.08520126 0.32228211 1 35 O 0.82586434 0.58227815 0.32622024 1 36 O 0.81582622 0.41325188 0.30972821 2 37 Zn 0.81844626 0.91507878 0.31023279 2 38 Zn 0.15304229 0.40330141 0.30721108 2 39 Zn 0.15182116 0.91370579 0.30964584 2 40 Zn 0.48535458 0.41434673 0.31095836 2 41 Zn 0.48308088 0.91236478 0.31102565 2 42 Zn 0.65116183 0.16392980 0.30925250 2 43 Zn 0.65201373 0.66269876 0.30956727 2 44 Zn 0.31736881 0.16364324 0.30904239 2 45 Zn 0.33325315 0.67063988 0.30780285 2 46 Zn 0.98549098 0.17101689 0.30986755 2 47 Zn 0.96907931 0.67408515 0.30545391 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 0.17153985 0.58682697 0.39296188 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 -7.5108 D Electric field for dipole correction = 0.000000 -0.000000 0.002076 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117980.4618 -117980.5244 -117980.6060 0.0463 -4.9827 Dipole moment in unit cell = 0.0000 -0.0000 2.3931 D Electric field for dipole correction = -0.000000 0.000000 -0.000661 Ry/Bohr/e siesta: 2 -117990.3005 -117980.0417 -117980.1174 0.8967 -4.0833 Dipole moment in unit cell = -0.0000 0.0000 -7.1727 D Electric field for dipole correction = 0.000000 -0.000000 0.001983 Ry/Bohr/e siesta: 3 -117980.4391 -117980.5221 -117980.5855 0.0438 -5.0214 Dipole moment in unit cell = -0.0000 0.0000 -6.9285 D Electric field for dipole correction = 0.000000 -0.000000 0.001915 Ry/Bohr/e siesta: 4 -117980.4348 -117980.5186 -117980.5965 0.0415 -5.0429 Dipole moment in unit cell = -0.0000 0.0000 -6.9758 D Electric field for dipole correction = 0.000000 -0.000000 0.001928 Ry/Bohr/e siesta: 5 -117980.4343 -117980.5187 -117980.6019 0.0416 -5.0390 Dipole moment in unit cell = -0.0000 0.0000 -7.0116 D Electric field for dipole correction = 0.000000 -0.000000 0.001938 Ry/Bohr/e siesta: 6 -117980.4326 -117980.4748 -117980.5568 0.0299 -5.0127 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: 7 -117980.4327 -117980.4580 -117980.5390 0.0288 -5.0142 Dipole moment in unit cell = -0.0000 0.0000 -6.9091 D Electric field for dipole correction = 0.000000 -0.000000 0.001910 Ry/Bohr/e siesta: 8 -117980.4348 -117980.4314 -117980.5139 0.0106 -5.0107 Dipole moment in unit cell = -0.0000 0.0000 -6.8941 D Electric field for dipole correction = 0.000000 -0.000000 0.001906 Ry/Bohr/e siesta: 9 -117980.4344 -117980.4298 -117980.5108 0.0099 -5.0135 Dipole moment in unit cell = -0.0000 0.0000 -6.8776 D Electric field for dipole correction = 0.000000 -0.000000 0.001901 Ry/Bohr/e siesta: 10 -117980.4336 -117980.4245 -117980.5054 0.0080 -5.0210 Dipole moment in unit cell = -0.0000 0.0000 -6.8656 D Electric field for dipole correction = 0.000000 -0.000000 0.001898 Ry/Bohr/e siesta: 11 -117980.4329 -117980.4225 -117980.5028 0.0076 -5.0247 Dipole moment in unit cell = -0.0000 0.0000 -6.8924 D Electric field for dipole correction = 0.000000 -0.000000 0.001905 Ry/Bohr/e siesta: 12 -117980.4320 -117980.4217 -117980.5023 0.0051 -5.0244 Dipole moment in unit cell = -0.0000 0.0000 -6.9114 D Electric field for dipole correction = 0.000000 -0.000000 0.001910 Ry/Bohr/e siesta: 13 -117980.4318 -117980.4216 -117980.5024 0.0040 -5.0244 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: 14 -117980.4313 -117980.4221 -117980.5026 0.0031 -5.0244 Dipole moment in unit cell = -0.0000 0.0000 -6.9272 D Electric field for dipole correction = 0.000000 -0.000000 0.001915 Ry/Bohr/e siesta: 15 -117980.4311 -117980.4229 -117980.5036 0.0025 -5.0261 Dipole moment in unit cell = -0.0000 0.0000 -6.9334 D Electric field for dipole correction = 0.000000 -0.000000 0.001916 Ry/Bohr/e siesta: 16 -117980.4310 -117980.4238 -117980.5046 0.0019 -5.0270 Dipole moment in unit cell = -0.0000 0.0000 -6.9407 D Electric field for dipole correction = 0.000000 -0.000000 0.001918 Ry/Bohr/e siesta: 17 -117980.4308 -117980.4253 -117980.5062 0.0010 -5.0272 Dipole moment in unit cell = -0.0000 0.0000 -6.9394 D Electric field for dipole correction = 0.000000 -0.000000 0.001918 Ry/Bohr/e siesta: 18 -117980.4307 -117980.4257 -117980.5065 0.0007 -5.0277 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: 19 -117980.4308 -117980.4254 -117980.5063 0.0008 -5.0274 Dipole moment in unit cell = -0.0000 0.0000 -6.9368 D Electric field for dipole correction = 0.000000 -0.000000 0.001917 Ry/Bohr/e siesta: 20 -117980.4308 -117980.4257 -117980.5065 0.0007 -5.0280 Dipole moment in unit cell = -0.0000 0.0000 -6.9305 D Electric field for dipole correction = 0.000000 -0.000000 0.001916 Ry/Bohr/e siesta: 21 -117980.4308 -117980.4274 -117980.5084 0.0006 -5.0282 Dipole moment in unit cell = -0.0000 0.0000 -6.9291 D Electric field for dipole correction = 0.000000 -0.000000 0.001915 Ry/Bohr/e siesta: 22 -117980.4308 -117980.4277 -117980.5087 0.0006 -5.0283 Dipole moment in unit cell = -0.0000 0.0000 -6.9292 D Electric field for dipole correction = 0.000000 -0.000000 0.001915 Ry/Bohr/e siesta: 23 -117980.4309 -117980.4280 -117980.5090 0.0005 -5.0283 Dipole moment in unit cell = -0.0000 0.0000 -6.9296 D Electric field for dipole correction = 0.000000 -0.000000 0.001915 Ry/Bohr/e siesta: 24 -117980.4308 -117980.4282 -117980.5092 0.0004 -5.0283 Dipole moment in unit cell = -0.0000 0.0000 -6.9292 D Electric field for dipole correction = 0.000000 -0.000000 0.001915 Ry/Bohr/e siesta: E_KS(eV) = -117980.4284 siesta: Atomic forces (eV/Ang): 1 0.039264 0.205064 -0.082218 2 0.155206 -0.009083 0.003637 3 0.064880 0.234009 0.109995 4 0.067177 -0.209677 0.100177 5 0.071994 -0.061852 -0.029497 6 -0.303368 0.121204 -0.056356 7 0.238070 -0.127338 -0.028632 8 -0.102568 0.030836 -0.004713 9 0.254729 0.262074 0.068483 10 0.092545 0.027633 -0.061003 11 -0.064781 0.085655 -0.194740 12 0.107753 0.193586 0.259692 13 0.201063 -0.115612 0.053833 14 0.060002 -0.193319 0.099038 15 -0.175359 -0.032765 0.186682 16 -0.060528 -0.275923 0.204304 17 0.084883 0.031337 0.217971 18 0.053461 0.123761 -0.003275 19 -0.039803 0.136944 -0.018834 20 0.192582 -0.021139 0.009751 21 -0.015332 -0.219464 0.161677 22 -0.147109 -0.965628 0.814802 23 -0.039116 -0.145155 0.079701 24 -0.245187 -0.211111 0.230308 25 -0.001174 0.125401 -0.289019 26 -0.036739 -0.108365 -0.002989 27 -0.094097 -0.192959 -0.204037 28 0.015300 0.072147 -0.132467 29 0.187179 -0.127738 0.024648 30 0.010528 0.007214 -0.102489 31 0.016363 -0.001398 0.081143 32 -0.044762 -0.045772 -0.159426 33 0.152507 -0.189662 0.025054 34 -0.097336 0.213649 0.454044 35 -0.205558 -0.165551 -0.015649 36 0.296260 -0.045070 -0.151948 37 0.057045 -0.082490 0.075104 38 0.001330 0.044413 -0.062651 39 -0.006089 -0.028292 0.158115 40 -0.011098 -0.056836 0.082461 41 -0.015215 -0.021074 -0.104862 42 0.060295 0.026874 -0.069646 43 -0.036744 0.079564 -0.126970 44 -0.015971 0.046756 -0.012790 45 0.016412 -0.094174 -0.029325 46 -0.273884 -0.051547 0.017975 47 0.016969 0.307571 -0.148499 48 -0.080534 0.424988 -0.350137 49 0.035849 0.112561 0.616125 50 0.094104 -0.125820 0.508768 51 -0.061710 -0.316799 -0.858000 52 -0.027919 -0.098748 0.461695 53 0.017796 0.066758 0.734837 54 -0.060301 -0.114015 0.640781 55 0.021624 0.062577 0.511577 56 0.123029 -0.129798 0.883208 57 0.033510 0.190325 0.667562 58 -0.302500 0.161776 -0.979697 59 -0.054135 0.049468 0.511447 60 0.265831 0.154482 0.056107 61 -0.036119 0.045829 0.160030 62 -0.137321 -0.043642 -0.183626 63 0.031998 -0.002290 0.154790 64 -0.031408 -0.054360 -0.027787 65 0.014846 0.074739 0.107861 66 0.163341 -0.029053 0.361159 67 0.083161 -0.072996 -0.116500 68 0.096787 0.020047 -0.116177 69 0.029308 -0.126688 -0.197437 70 -0.036360 0.184537 -0.225107 71 -0.107924 -0.119588 -0.053313 72 -0.051727 0.100609 0.005505 73 0.013237 -0.002359 -0.056105 74 0.018038 0.008365 0.020019 75 -0.001654 0.004283 -0.065727 76 0.013249 0.013112 -0.034687 77 -0.006878 -0.007981 -0.040350 78 -0.026158 0.020092 0.040358 79 -0.002570 0.016328 -0.013564 80 -0.021770 -0.006612 -0.011218 81 -0.013760 0.027378 0.004146 82 0.010580 -0.025250 0.033266 83 0.019539 0.020118 0.005073 84 0.013035 -0.023009 0.010902 85 -0.002449 0.029737 0.101982 86 -0.003082 0.046365 0.050353 87 0.006497 0.038762 0.110947 88 0.018808 0.049334 0.094885 89 -0.006249 0.025703 0.115996 90 -0.018888 0.042979 0.087226 91 0.008762 -0.041116 -0.103309 92 0.013712 -0.010137 -0.110509 93 -0.004857 -0.036305 -0.116639 94 -0.009349 -0.005954 -0.102710 95 -0.004835 -0.023652 -0.098903 96 -0.005045 -0.002806 -0.089328 97 -0.002371 0.022727 0.149333 98 -0.003500 0.017802 0.158683 99 0.000757 0.024888 0.153389 100 0.000735 0.019961 0.165699 101 0.002103 0.023142 0.149601 102 0.004384 0.019363 0.158111 103 0.003957 -0.013107 0.016590 104 0.004386 -0.021263 0.014879 105 -0.001000 -0.015363 0.010193 106 -0.000220 -0.020694 0.008549 107 -0.002500 -0.011125 0.018589 108 -0.002973 -0.019187 0.014760 109 0.000018 -0.170501 -0.166085 110 0.000982 -0.171153 -0.170106 111 0.001544 -0.169141 -0.167807 112 0.002381 -0.168923 -0.174279 113 -0.002613 -0.167979 -0.167851 114 -0.004309 -0.170591 -0.173782 115 -0.001259 0.066635 -0.203508 116 -0.000928 0.073750 -0.205312 117 -0.002346 0.066988 -0.201073 118 -0.002572 0.070254 -0.203409 119 0.003279 0.064354 -0.202440 120 0.001663 0.072449 -0.201656 121 -0.000188 0.067542 -0.342862 122 -0.000420 0.066321 -0.339034 123 0.000616 0.068658 -0.336739 124 0.001211 0.067127 -0.335284 125 -0.000472 0.067584 -0.350074 126 -0.000564 0.064561 -0.349775 127 -0.000025 -0.030042 -0.205485 128 -0.000076 -0.030699 -0.207694 129 0.000079 -0.030747 -0.210398 130 0.000159 -0.031028 -0.209933 131 -0.000038 -0.028661 -0.197140 132 -0.000158 -0.029004 -0.196091 133 -0.654307 -0.048493 -1.037138 ---------------------------------------- Tot -0.141468 -1.254618 -1.004245 ---------------------------------------- Max 1.037138 Res 0.188235 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.037138 constrained Stress-tensor-Voigt (kbar): -18.33 -17.20 -8.85 0.02 -0.12 0.34 (Free)E + p*V (eV/cell) -117931.5659 Target enthalpy (eV/cell) -117980.5093 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 -0.029 1.629 1.907 1.668 -0.077 -0.142 -0.079 0.006 0.006 0.004 0.006 0.006 2 6.745 1.846 -0.027 1.638 1.896 1.654 -0.077 -0.135 -0.077 0.006 0.006 0.003 0.006 0.007 3 6.747 1.845 -0.026 1.661 1.910 1.618 -0.075 -0.138 -0.077 0.006 0.006 0.003 0.006 0.007 4 6.741 1.833 -0.027 1.749 1.679 1.745 -0.094 -0.077 -0.096 0.007 0.006 0.004 0.006 0.005 5 6.727 1.850 -0.025 1.635 1.900 1.622 -0.075 -0.135 -0.073 0.007 0.006 0.004 0.006 0.006 6 6.758 1.853 -0.030 1.621 1.909 1.665 -0.076 -0.139 -0.074 0.006 0.006 0.004 0.006 0.006 7 6.759 1.847 -0.027 1.626 1.923 1.659 -0.073 -0.146 -0.079 0.006 0.006 0.004 0.006 0.006 8 6.747 1.848 -0.027 1.644 1.908 1.635 -0.079 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 9 6.753 1.818 -0.021 1.731 1.721 1.748 -0.098 -0.085 -0.088 0.004 0.007 0.003 0.004 0.008 10 6.761 1.856 -0.031 1.673 1.903 1.625 -0.080 -0.142 -0.074 0.006 0.006 0.004 0.006 0.006 11 6.730 1.854 -0.027 1.648 1.893 1.620 -0.074 -0.136 -0.076 0.006 0.006 0.004 0.006 0.007 12 6.782 1.802 -0.015 1.731 1.742 1.761 -0.086 -0.079 -0.098 0.008 0.004 0.003 0.005 0.005 25 6.791 1.860 -0.041 1.749 1.746 1.745 -0.099 -0.106 -0.096 0.006 0.008 0.005 0.007 0.006 26 6.794 1.859 -0.041 1.742 1.762 1.743 -0.098 -0.108 -0.098 0.006 0.007 0.005 0.008 0.006 27 6.789 1.867 -0.043 1.758 1.739 1.740 -0.106 -0.104 -0.095 0.007 0.008 0.006 0.007 0.006 28 6.797 1.861 -0.042 1.744 1.743 1.764 -0.098 -0.105 -0.104 0.006 0.007 0.006 0.008 0.007 29 6.815 1.860 -0.044 1.774 1.755 1.748 -0.106 -0.108 -0.099 0.007 0.008 0.006 0.008 0.006 30 6.788 1.861 -0.040 1.750 1.736 1.748 -0.097 -0.103 -0.099 0.006 0.007 0.006 0.008 0.006 31 6.803 1.860 -0.042 1.754 1.760 1.745 -0.100 -0.110 -0.098 0.007 0.008 0.005 0.007 0.006 32 6.786 1.861 -0.040 1.745 1.739 1.747 -0.098 -0.103 -0.096 0.006 0.008 0.006 0.007 0.006 33 6.790 1.859 -0.040 1.744 1.755 1.741 -0.098 -0.107 -0.097 0.006 0.007 0.005 0.007 0.006 34 6.795 1.886 -0.055 1.778 1.719 1.731 -0.110 -0.088 -0.105 0.008 0.008 0.007 0.008 0.007 35 6.807 1.860 -0.043 1.750 1.767 1.748 -0.101 -0.110 -0.099 0.007 0.008 0.005 0.008 0.007 36 6.777 1.876 -0.046 1.772 1.730 1.715 -0.102 -0.103 -0.100 0.007 0.007 0.007 0.007 0.007 49 6.816 1.855 -0.042 1.765 1.746 1.768 -0.103 -0.103 -0.104 0.007 0.008 0.006 0.008 0.007 50 6.815 1.855 -0.041 1.766 1.752 1.759 -0.104 -0.104 -0.102 0.007 0.008 0.006 0.007 0.006 51 6.837 1.858 -0.047 1.782 1.759 1.769 -0.109 -0.102 -0.109 0.007 0.008 0.006 0.008 0.007 52 6.817 1.855 -0.041 1.770 1.748 1.763 -0.104 -0.103 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.809 1.854 -0.040 1.758 1.752 1.758 -0.101 -0.105 -0.102 0.007 0.007 0.006 0.007 0.006 54 6.808 1.855 -0.040 1.761 1.751 1.755 -0.102 -0.105 -0.101 0.007 0.007 0.006 0.007 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 6.808 1.856 -0.041 1.761 1.749 1.757 -0.101 -0.106 -0.101 0.007 0.007 0.006 0.007 0.007 57 6.808 1.856 -0.040 1.755 1.753 1.760 -0.100 -0.107 -0.101 0.006 0.007 0.006 0.008 0.007 58 6.845 1.859 -0.048 1.780 1.757 1.784 -0.111 -0.103 -0.111 0.007 0.008 0.006 0.009 0.007 59 6.814 1.856 -0.041 1.759 1.757 1.761 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 60 6.824 1.857 -0.044 1.763 1.762 1.768 -0.105 -0.108 -0.105 0.007 0.008 0.006 0.008 0.007 73 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 74 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 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 1.770 1.766 1.766 -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 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.830 1.854 -0.043 1.772 1.762 1.768 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.765 1.749 1.767 -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 1.749 1.767 -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 1.768 -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 1.748 1.768 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.766 1.748 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 1.765 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 1.773 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 1.772 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 1.788 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 1.736 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 11.142 0.333 0.240 1.961 1.977 1.965 1.976 1.949 0.010 0.008 0.010 0.009 0.010 0.230 0.232 0.232 14 11.140 0.328 0.246 1.960 1.974 1.965 1.975 1.947 0.010 0.008 0.011 0.009 0.011 0.227 0.236 0.233 15 11.165 0.354 0.232 1.965 1.977 1.971 1.982 1.963 0.009 0.007 0.009 0.005 0.008 0.240 0.230 0.214 16 11.154 0.342 0.239 1.961 1.980 1.970 1.972 1.967 0.008 0.006 0.009 0.009 0.009 0.209 0.233 0.240 17 11.150 0.339 0.237 1.966 1.973 1.969 1.978 1.964 0.009 0.009 0.010 0.007 0.008 0.233 0.233 0.215 18 11.133 0.331 0.237 1.957 1.977 1.968 1.976 1.967 0.009 0.008 0.010 0.008 0.009 0.213 0.233 0.230 19 11.133 0.324 0.247 1.950 1.974 1.963 1.974 1.954 0.011 0.010 0.011 0.009 0.011 0.231 0.233 0.231 20 11.146 0.338 0.236 1.970 1.977 1.971 1.977 1.958 0.008 0.007 0.009 0.008 0.009 0.224 0.233 0.219 21 11.146 0.334 0.243 1.942 1.974 1.964 1.976 1.965 0.010 0.009 0.011 0.009 0.011 0.235 0.235 0.227 22 11.221 0.241 0.384 1.981 1.975 1.965 1.962 1.978 0.005 0.009 0.007 0.007 0.006 0.234 0.234 0.233 23 11.134 0.319 0.250 1.950 1.974 1.964 1.972 1.957 0.011 0.009 0.011 0.009 0.011 0.231 0.235 0.231 24 11.194 0.361 0.244 1.969 1.979 1.974 1.977 1.962 0.007 0.007 0.009 0.005 0.008 0.238 0.233 0.224 37 11.212 0.407 0.202 1.976 1.979 1.973 1.977 1.976 0.005 0.005 0.008 0.006 0.006 0.226 0.227 0.237 38 11.192 0.377 0.215 1.975 1.979 1.974 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.234 0.225 0.228 39 11.164 0.274 0.284 1.977 1.977 1.970 1.976 1.972 0.004 0.004 0.006 0.006 0.006 0.230 0.239 0.238 40 11.196 0.390 0.208 1.975 1.979 1.972 1.978 1.975 0.006 0.006 0.008 0.005 0.006 0.233 0.225 0.228 41 11.202 0.395 0.207 1.975 1.979 1.974 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.229 0.224 0.233 42 11.197 0.384 0.212 1.975 1.980 1.975 1.979 1.973 0.006 0.005 0.007 0.005 0.006 0.235 0.224 0.231 43 11.185 0.371 0.217 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.230 0.223 0.233 44 11.219 0.407 0.205 1.977 1.979 1.975 1.978 1.974 0.006 0.006 0.008 0.006 0.006 0.234 0.228 0.231 45 11.188 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 0.225 0.236 46 11.184 0.363 0.226 1.974 1.978 1.974 1.977 1.975 0.006 0.006 0.007 0.006 0.006 0.230 0.227 0.230 47 11.204 0.394 0.209 1.972 1.979 1.975 1.979 1.977 0.006 0.006 0.008 0.006 0.006 0.226 0.224 0.238 48 11.200 0.263 0.312 1.977 1.975 1.964 1.975 1.977 0.006 0.006 0.006 0.005 0.005 0.242 0.253 0.235 61 11.168 0.331 0.236 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.227 0.233 62 11.175 0.325 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.234 0.232 63 11.169 0.330 0.237 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 11.177 0.331 0.238 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.233 0.232 0.233 65 11.169 0.331 0.236 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 11.136 0.306 0.245 1.976 1.979 1.975 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.227 0.216 0.228 67 11.175 0.340 0.233 1.976 1.980 1.974 1.979 1.976 0.006 0.005 0.007 0.005 0.006 0.232 0.230 0.230 68 11.180 0.346 0.230 1.976 1.980 1.973 1.979 1.976 0.006 0.005 0.007 0.005 0.006 0.232 0.231 0.231 69 11.180 0.343 0.232 1.976 1.980 1.973 1.979 1.976 0.006 0.005 0.006 0.005 0.006 0.233 0.231 0.229 70 11.176 0.338 0.235 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.231 0.232 71 11.174 0.346 0.228 1.976 1.980 1.973 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.228 72 11.175 0.348 0.227 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.228 0.232 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 11.169 0.319 0.245 1.975 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 0.231 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 0.233 0.232 91 11.182 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.227 0.228 0.228 92 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 93 11.184 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 0.372 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 95 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 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 0.201 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 0.200 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 1.956 0.535 0.033 0.200 0.233 0.205 0.101 0.068 0.102 0.113 0.084 0.066 0.097 0.119 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1392 MB siesta: ============================== Begin CG move = 51 ============================== outcoor: Atomic coordinates (fractional): 0.47821734 0.41805711 0.37823203 1 1 O 0.48012901 0.91982838 0.37476966 1 2 O 0.98619751 0.16768079 0.37536600 1 3 O 1.01528627 0.66105605 0.38006426 1 4 O 0.65001565 0.16954906 0.37603560 1 5 O 0.65264000 0.67466066 0.38035083 1 6 O 0.81508429 0.42330067 0.38005909 1 7 O 0.81941404 0.91967268 0.37575000 1 8 O 0.14689657 0.44351233 0.37744021 1 9 O 0.15086845 0.91708070 0.37989418 1 10 O 0.31531353 0.17129514 0.37688056 1 11 O 0.31981119 0.66341288 0.38513821 1 12 O 0.64849820 0.33889766 0.36854658 2 13 Zn 0.65030334 0.83881973 0.36728306 2 14 Zn 0.97997138 0.33670426 0.36970088 2 15 Zn 0.98703885 0.84042947 0.36713255 2 16 Zn 0.31599123 0.33686334 0.36538043 2 17 Zn 0.31386796 0.82932461 0.36946116 2 18 Zn 0.48254640 0.08738557 0.36625258 2 19 Zn 0.48762349 0.58695351 0.36973934 2 20 Zn 0.15243900 0.08052473 0.36710727 2 21 Zn 0.04991433 0.56870244 0.34443938 2 22 Zn 0.81763119 0.08785543 0.36565173 2 23 Zn 0.81042558 0.58879402 0.37038355 2 24 Zn 0.65187615 0.33015884 0.32487290 1 25 O 0.65346650 0.82983691 0.32342963 1 26 O 0.98739839 0.34528331 0.32622592 1 27 O 0.98525639 0.82803686 0.32459162 1 28 O 0.31581196 0.33126349 0.32324232 1 29 O 0.31496163 0.82887623 0.32567604 1 30 O 0.48412819 0.08179507 0.32239397 1 31 O 0.48753162 0.58345974 0.32576509 1 32 O 0.14916142 0.08349933 0.32300079 1 33 O 0.15304243 0.58241358 0.31123414 1 34 O 0.82152186 0.08548188 0.32229841 1 35 O 0.82679713 0.58218947 0.32629386 1 36 O 0.81567174 0.41285385 0.30957070 2 37 Zn 0.81832057 0.91547344 0.31014409 2 38 Zn 0.15312931 0.40362049 0.30717070 2 39 Zn 0.15191948 0.91398710 0.30962670 2 40 Zn 0.48557394 0.41431497 0.31090278 2 41 Zn 0.48298325 0.91233729 0.31121595 2 42 Zn 0.65122260 0.16381060 0.30932638 2 43 Zn 0.65200144 0.66277967 0.30955327 2 44 Zn 0.31732312 0.16305358 0.30897835 2 45 Zn 0.33337522 0.67061379 0.30794331 2 46 Zn 0.98557726 0.17051604 0.30988998 2 47 Zn 0.96862485 0.67472755 0.30518580 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 0.17326553 0.58700210 0.39222727 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 -7.5765 D Electric field for dipole correction = 0.000000 -0.000000 0.002094 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117980.4221 -117980.5039 -117980.5848 0.0449 -5.0086 Dipole moment in unit cell = 0.0000 -0.0000 1.3400 D Electric field for dipole correction = -0.000000 0.000000 -0.000370 Ry/Bohr/e siesta: 2 -117988.4729 -117980.0777 -117980.1531 0.8333 -4.2250 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: 3 -117980.4036 -117980.5008 -117980.5711 0.0426 -5.0415 Dipole moment in unit cell = -0.0000 0.0000 -7.0696 D Electric field for dipole correction = 0.000000 -0.000000 0.001954 Ry/Bohr/e siesta: 4 -117980.3994 -117980.4967 -117980.5742 0.0403 -5.0609 Dipole moment in unit cell = -0.0000 0.0000 -7.1090 D Electric field for dipole correction = 0.000000 -0.000000 0.001965 Ry/Bohr/e siesta: 5 -117980.3990 -117980.4968 -117980.5791 0.0403 -5.0575 Dipole moment in unit cell = -0.0000 0.0000 -7.1689 D Electric field for dipole correction = 0.000000 -0.000000 0.001982 Ry/Bohr/e siesta: 6 -117980.3966 -117980.4477 -117980.5290 0.0263 -5.0292 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: 7 -117980.3968 -117980.4334 -117980.5139 0.0237 -5.0290 Dipole moment in unit cell = -0.0000 0.0000 -7.1121 D Electric field for dipole correction = 0.000000 -0.000000 0.001966 Ry/Bohr/e siesta: 8 -117980.3992 -117980.4015 -117980.4827 0.0116 -5.0242 Dipole moment in unit cell = -0.0000 0.0000 -7.0895 D Electric field for dipole correction = 0.000000 -0.000000 0.001960 Ry/Bohr/e siesta: 9 -117980.3987 -117980.3977 -117980.4774 0.0104 -5.0282 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: 10 -117980.3974 -117980.3900 -117980.4696 0.0091 -5.0414 Dipole moment in unit cell = -0.0000 0.0000 -7.0248 D Electric field for dipole correction = 0.000000 -0.000000 0.001942 Ry/Bohr/e siesta: 11 -117980.3967 -117980.3885 -117980.4683 0.0053 -5.0426 Dipole moment in unit cell = -0.0000 0.0000 -7.0400 D Electric field for dipole correction = 0.000000 -0.000000 0.001946 Ry/Bohr/e siesta: 12 -117980.3960 -117980.3872 -117980.4672 0.0056 -5.0433 Dipole moment in unit cell = -0.0000 0.0000 -7.0613 D Electric field for dipole correction = 0.000000 -0.000000 0.001952 Ry/Bohr/e siesta: 13 -117980.3957 -117980.3871 -117980.4674 0.0047 -5.0434 Dipole moment in unit cell = -0.0000 0.0000 -7.0733 D Electric field for dipole correction = 0.000000 -0.000000 0.001955 Ry/Bohr/e siesta: 14 -117980.3953 -117980.3871 -117980.4671 0.0033 -5.0428 Dipole moment in unit cell = -0.0000 0.0000 -7.0783 D Electric field for dipole correction = 0.000000 -0.000000 0.001956 Ry/Bohr/e siesta: 15 -117980.3952 -117980.3878 -117980.4678 0.0027 -5.0434 Dipole moment in unit cell = -0.0000 0.0000 -7.0843 D Electric field for dipole correction = 0.000000 -0.000000 0.001958 Ry/Bohr/e siesta: 16 -117980.3951 -117980.3884 -117980.4685 0.0025 -5.0437 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: 17 -117980.3950 -117980.3895 -117980.4696 0.0013 -5.0442 Dipole moment in unit cell = -0.0000 0.0000 -7.0889 D Electric field for dipole correction = 0.000000 -0.000000 0.001959 Ry/Bohr/e siesta: 18 -117980.3949 -117980.3901 -117980.4702 0.0009 -5.0447 Dipole moment in unit cell = -0.0000 0.0000 -7.0885 D Electric field for dipole correction = 0.000000 -0.000000 0.001959 Ry/Bohr/e siesta: 19 -117980.3949 -117980.3904 -117980.4706 0.0008 -5.0449 Dipole moment in unit cell = -0.0000 0.0000 -7.0801 D Electric field for dipole correction = 0.000000 -0.000000 0.001957 Ry/Bohr/e siesta: 20 -117980.3949 -117980.3912 -117980.4714 0.0007 -5.0456 Dipole moment in unit cell = -0.0000 0.0000 -7.0804 D Electric field for dipole correction = 0.000000 -0.000000 0.001957 Ry/Bohr/e siesta: 21 -117980.3950 -117980.3911 -117980.4714 0.0007 -5.0455 Dipole moment in unit cell = -0.0000 0.0000 -7.0766 D Electric field for dipole correction = 0.000000 -0.000000 0.001956 Ry/Bohr/e siesta: 22 -117980.3949 -117980.3921 -117980.4723 0.0006 -5.0456 Dipole moment in unit cell = -0.0000 0.0000 -7.0765 D Electric field for dipole correction = 0.000000 -0.000000 0.001956 Ry/Bohr/e siesta: 23 -117980.3949 -117980.3921 -117980.4725 0.0005 -5.0456 Dipole moment in unit cell = -0.0000 0.0000 -7.0756 D Electric field for dipole correction = 0.000000 -0.000000 0.001956 Ry/Bohr/e siesta: 24 -117980.3949 -117980.3923 -117980.4726 0.0005 -5.0456 Dipole moment in unit cell = -0.0000 0.0000 -7.0748 D Electric field for dipole correction = 0.000000 -0.000000 0.001955 Ry/Bohr/e siesta: E_KS(eV) = -117980.3926 siesta: Atomic forces (eV/Ang): 1 0.011373 0.255374 -0.060281 2 0.111865 -0.085643 -0.021256 3 0.052178 0.345576 0.110363 4 0.243290 -0.325904 0.026459 5 0.098597 -0.065213 -0.047351 6 -0.443612 0.190894 -0.036955 7 0.254605 -0.165368 -0.080096 8 -0.144984 0.112423 0.012670 9 0.350579 0.350540 0.162627 10 0.170953 -0.000507 -0.073931 11 -0.042920 0.099701 -0.214286 12 -0.037211 0.198260 0.299090 13 0.246436 -0.118960 0.086131 14 0.042029 -0.219799 0.107163 15 -0.224038 -0.079918 0.236539 16 0.004570 -0.354238 0.315277 17 0.057887 0.069472 0.407513 18 0.020149 0.209471 0.010180 19 -0.014029 0.163651 -0.010572 20 0.288547 -0.069400 -0.038348 21 -0.016070 -0.234678 0.198881 22 0.067384 -0.886024 1.354013 23 -0.104277 -0.165841 0.162166 24 -0.221555 -0.316706 0.357091 25 0.020361 0.166109 -0.336894 26 -0.068415 -0.161581 0.000817 27 -0.148199 -0.216096 -0.248106 28 0.049021 0.098798 -0.175829 29 0.258486 -0.132525 0.022907 30 0.012604 -0.042435 -0.099919 31 -0.001406 -0.014706 0.083862 32 -0.035940 -0.076248 -0.168149 33 0.176283 -0.242898 0.031420 34 -0.131523 0.273475 0.528610 35 -0.229800 -0.189352 -0.030467 36 0.256668 -0.085020 -0.173948 37 0.040728 -0.093568 0.153929 38 0.008211 0.086692 -0.099127 39 0.007819 -0.048421 0.196580 40 -0.047767 -0.089565 0.085338 41 -0.036908 -0.020520 -0.081440 42 0.070679 0.026159 -0.142778 43 -0.044863 0.113673 -0.184564 44 -0.022598 0.079679 -0.013507 45 0.053842 -0.020376 -0.062446 46 -0.356323 -0.069442 0.008976 47 0.008574 0.473392 -0.173258 48 -0.058466 0.622220 -0.305640 49 0.031127 0.121123 0.598604 50 0.098571 -0.124663 0.486598 51 -0.072361 -0.325637 -0.914208 52 -0.036817 -0.094185 0.459220 53 0.032566 0.069139 0.729005 54 -0.057112 -0.113191 0.665570 55 0.028623 0.068975 0.527920 56 0.143458 -0.139654 0.900306 57 0.029692 0.193171 0.680341 58 -0.312485 0.159583 -1.148214 59 -0.055987 0.040256 0.489843 60 0.277185 0.156662 0.088757 61 -0.041098 0.051062 0.152644 62 -0.146187 -0.041626 -0.208859 63 0.032501 -0.011711 0.158021 64 -0.051621 -0.048526 -0.027929 65 0.019459 0.077077 0.099823 66 0.189324 -0.036368 0.380816 67 0.075214 -0.074642 -0.110550 68 0.109295 0.012890 -0.108196 69 0.051651 -0.132748 -0.205120 70 -0.030911 0.201501 -0.239234 71 -0.121843 -0.133171 -0.065332 72 -0.068593 0.113704 0.006335 73 0.014201 -0.002710 -0.055200 74 0.019093 0.007227 0.029591 75 -0.000765 0.006080 -0.068905 76 0.016651 0.012014 -0.034442 77 -0.008695 -0.007724 -0.040020 78 -0.030528 0.021207 0.040964 79 -0.001535 0.016758 -0.013416 80 -0.023743 -0.005934 -0.015644 81 -0.017213 0.028445 0.007521 82 0.009566 -0.027338 0.038673 83 0.021954 0.022173 0.009121 84 0.016076 -0.025449 0.011964 85 -0.001871 0.028357 0.101083 86 -0.000252 0.046754 0.045762 87 0.007482 0.037766 0.111256 88 0.019135 0.051328 0.097192 89 -0.007778 0.023653 0.116188 90 -0.022004 0.044709 0.084529 91 0.010140 -0.040906 -0.103233 92 0.016839 -0.009956 -0.110872 93 -0.004815 -0.038266 -0.120500 94 -0.010653 -0.005204 -0.103932 95 -0.006260 -0.023183 -0.099921 96 -0.006884 -0.002181 -0.087470 97 -0.002599 0.022941 0.148988 98 -0.003551 0.017307 0.158471 99 0.000625 0.025218 0.153758 100 0.000164 0.019892 0.166836 101 0.002482 0.023600 0.149727 102 0.005051 0.019024 0.158921 103 0.003982 -0.012826 0.017738 104 0.004599 -0.021440 0.015361 105 -0.000716 -0.015470 0.010457 106 0.000134 -0.020870 0.008119 107 -0.002828 -0.011197 0.019112 108 -0.003546 -0.019314 0.014655 109 -0.000191 -0.170670 -0.165833 110 0.000610 -0.171093 -0.170202 111 0.001841 -0.169185 -0.167746 112 0.002890 -0.168808 -0.174416 113 -0.002715 -0.167878 -0.167841 114 -0.004455 -0.170388 -0.174491 115 -0.001003 0.066344 -0.203762 116 -0.000671 0.074072 -0.205616 117 -0.002711 0.066679 -0.201286 118 -0.002950 0.070537 -0.203458 119 0.003386 0.064069 -0.202377 120 0.001787 0.072599 -0.201267 121 -0.000146 0.067607 -0.342917 122 -0.000306 0.066205 -0.339041 123 0.000656 0.068760 -0.336728 124 0.001242 0.067019 -0.335187 125 -0.000568 0.067668 -0.350131 126 -0.000711 0.064461 -0.349732 127 -0.000021 -0.030038 -0.205466 128 -0.000059 -0.030719 -0.207672 129 0.000083 -0.030712 -0.210376 130 0.000163 -0.031021 -0.209913 131 -0.000047 -0.028643 -0.197127 132 -0.000180 -0.029018 -0.196062 133 -0.994197 -0.119595 -1.268962 ---------------------------------------- Tot -0.309872 -0.983636 -0.449562 ---------------------------------------- Max 1.354013 Res 0.216572 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.354013 constrained Stress-tensor-Voigt (kbar): -18.50 -17.18 -9.11 0.07 0.02 0.47 (Free)E + p*V (eV/cell) -117931.0736 Target enthalpy (eV/cell) -117980.4729 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 1.852 -0.029 1.629 1.906 1.667 -0.077 -0.142 -0.079 0.006 0.006 0.004 0.006 0.006 2 6.745 1.845 -0.027 1.637 1.896 1.655 -0.077 -0.135 -0.078 0.006 0.006 0.003 0.006 0.007 3 6.747 1.845 -0.026 1.662 1.910 1.618 -0.075 -0.138 -0.076 0.006 0.006 0.003 0.006 0.007 4 6.733 1.830 -0.024 1.742 1.684 1.736 -0.092 -0.078 -0.093 0.007 0.006 0.004 0.006 0.005 5 6.726 1.850 -0.025 1.634 1.900 1.621 -0.075 -0.135 -0.073 0.007 0.006 0.004 0.006 0.006 6 6.759 1.853 -0.030 1.622 1.909 1.666 -0.076 -0.139 -0.074 0.006 0.006 0.004 0.006 0.006 7 6.756 1.847 -0.027 1.623 1.921 1.659 -0.072 -0.145 -0.079 0.006 0.006 0.004 0.006 0.006 8 6.747 1.848 -0.027 1.645 1.908 1.634 -0.079 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 9 6.751 1.817 -0.020 1.728 1.727 1.742 -0.095 -0.086 -0.087 0.004 0.007 0.003 0.004 0.008 10 6.758 1.856 -0.031 1.672 1.902 1.624 -0.080 -0.141 -0.074 0.006 0.006 0.004 0.006 0.006 11 6.729 1.855 -0.027 1.647 1.892 1.619 -0.074 -0.135 -0.075 0.006 0.006 0.004 0.006 0.007 12 6.790 1.804 -0.016 1.731 1.750 1.761 -0.087 -0.080 -0.098 0.008 0.004 0.003 0.005 0.005 25 6.790 1.861 -0.040 1.749 1.744 1.745 -0.099 -0.106 -0.096 0.006 0.008 0.005 0.007 0.006 26 6.795 1.859 -0.041 1.742 1.764 1.743 -0.098 -0.109 -0.098 0.006 0.007 0.005 0.008 0.006 27 6.790 1.868 -0.044 1.757 1.739 1.741 -0.107 -0.104 -0.095 0.007 0.008 0.006 0.007 0.006 28 6.798 1.861 -0.042 1.744 1.745 1.766 -0.099 -0.105 -0.104 0.006 0.007 0.006 0.008 0.007 29 6.818 1.860 -0.045 1.774 1.757 1.750 -0.106 -0.108 -0.099 0.007 0.008 0.006 0.008 0.006 30 6.789 1.861 -0.040 1.750 1.737 1.748 -0.097 -0.104 -0.099 0.006 0.007 0.006 0.008 0.006 31 6.805 1.860 -0.042 1.755 1.761 1.745 -0.100 -0.110 -0.098 0.007 0.008 0.005 0.007 0.007 32 6.786 1.861 -0.040 1.746 1.739 1.744 -0.099 -0.103 -0.095 0.006 0.008 0.006 0.007 0.006 33 6.792 1.859 -0.040 1.745 1.757 1.741 -0.099 -0.108 -0.097 0.006 0.007 0.005 0.007 0.006 34 6.793 1.885 -0.054 1.773 1.734 1.721 -0.108 -0.091 -0.103 0.008 0.008 0.007 0.007 0.007 35 6.809 1.860 -0.043 1.752 1.768 1.749 -0.101 -0.111 -0.100 0.007 0.008 0.005 0.008 0.007 36 6.780 1.879 -0.049 1.778 1.733 1.712 -0.104 -0.104 -0.102 0.007 0.007 0.007 0.007 0.007 49 6.817 1.855 -0.042 1.766 1.745 1.769 -0.104 -0.102 -0.105 0.007 0.008 0.006 0.008 0.007 50 6.816 1.855 -0.041 1.767 1.752 1.760 -0.104 -0.104 -0.102 0.007 0.008 0.006 0.007 0.006 51 6.838 1.858 -0.047 1.782 1.760 1.769 -0.110 -0.102 -0.109 0.007 0.008 0.006 0.008 0.007 52 6.818 1.855 -0.042 1.770 1.748 1.763 -0.105 -0.103 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.809 1.854 -0.040 1.759 1.751 1.759 -0.101 -0.104 -0.102 0.007 0.007 0.006 0.007 0.006 54 6.807 1.855 -0.040 1.760 1.752 1.754 -0.101 -0.105 -0.100 0.007 0.007 0.006 0.007 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 6.808 1.856 -0.041 1.761 1.748 1.757 -0.102 -0.106 -0.101 0.007 0.007 0.006 0.007 0.007 57 6.808 1.856 -0.040 1.754 1.753 1.760 -0.100 -0.107 -0.101 0.006 0.007 0.006 0.008 0.007 58 6.847 1.859 -0.049 1.781 1.756 1.786 -0.111 -0.102 -0.111 0.007 0.009 0.006 0.009 0.007 59 6.815 1.856 -0.041 1.760 1.758 1.761 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 60 6.823 1.857 -0.043 1.762 1.762 1.767 -0.104 -0.108 -0.105 0.007 0.008 0.006 0.008 0.007 73 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 74 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 75 6.830 1.855 -0.043 1.770 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 1.770 1.766 1.766 -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 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.830 1.854 -0.043 1.772 1.762 1.768 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.765 1.749 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 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 81 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 82 6.817 1.855 -0.041 1.765 1.748 1.769 -0.104 -0.102 -0.106 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 1.765 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 1.773 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 1.772 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 1.788 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 1.736 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 1.736 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 11.141 0.332 0.241 1.960 1.977 1.965 1.976 1.949 0.010 0.008 0.010 0.009 0.010 0.230 0.232 0.232 14 11.139 0.327 0.246 1.959 1.974 1.965 1.975 1.947 0.011 0.008 0.011 0.009 0.011 0.227 0.235 0.233 15 11.165 0.354 0.232 1.965 1.977 1.971 1.982 1.963 0.009 0.007 0.009 0.005 0.008 0.240 0.229 0.215 16 11.152 0.338 0.241 1.960 1.980 1.970 1.971 1.966 0.008 0.006 0.009 0.009 0.009 0.211 0.233 0.239 17 11.149 0.336 0.239 1.966 1.973 1.969 1.978 1.964 0.009 0.009 0.010 0.007 0.008 0.234 0.233 0.216 18 11.131 0.330 0.237 1.957 1.977 1.968 1.976 1.967 0.009 0.008 0.010 0.008 0.009 0.212 0.232 0.229 19 11.132 0.323 0.248 1.950 1.974 1.963 1.973 1.953 0.011 0.010 0.011 0.009 0.011 0.232 0.233 0.231 20 11.143 0.334 0.238 1.970 1.977 1.971 1.977 1.958 0.008 0.007 0.009 0.007 0.009 0.224 0.232 0.219 21 11.144 0.332 0.244 1.942 1.974 1.964 1.976 1.965 0.010 0.009 0.011 0.009 0.011 0.235 0.235 0.227 22 11.227 0.226 0.385 1.981 1.975 1.969 1.964 1.977 0.005 0.008 0.007 0.007 0.006 0.237 0.240 0.239 23 11.133 0.317 0.250 1.950 1.974 1.964 1.972 1.957 0.011 0.009 0.011 0.009 0.011 0.231 0.234 0.231 24 11.195 0.357 0.248 1.969 1.979 1.974 1.977 1.961 0.007 0.007 0.009 0.005 0.008 0.239 0.231 0.225 37 11.213 0.407 0.203 1.976 1.979 1.973 1.977 1.976 0.005 0.005 0.008 0.006 0.006 0.225 0.228 0.238 38 11.190 0.373 0.217 1.975 1.979 1.974 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.234 0.225 0.229 39 11.162 0.272 0.285 1.977 1.978 1.970 1.976 1.972 0.004 0.004 0.006 0.006 0.006 0.230 0.238 0.237 40 11.196 0.389 0.209 1.975 1.979 1.973 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.233 0.226 0.228 41 11.203 0.397 0.206 1.975 1.979 1.974 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.229 0.224 0.233 42 11.198 0.384 0.212 1.975 1.980 1.975 1.979 1.973 0.006 0.005 0.007 0.005 0.006 0.235 0.224 0.231 43 11.185 0.370 0.218 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.230 0.223 0.233 44 11.219 0.407 0.205 1.977 1.979 1.975 1.978 1.974 0.006 0.006 0.008 0.006 0.006 0.234 0.228 0.230 45 11.185 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 0.225 0.235 46 11.186 0.368 0.223 1.974 1.978 1.974 1.977 1.975 0.006 0.006 0.007 0.006 0.006 0.230 0.226 0.231 47 11.203 0.393 0.209 1.972 1.979 1.975 1.979 1.977 0.006 0.005 0.008 0.006 0.006 0.225 0.224 0.239 48 11.202 0.259 0.317 1.977 1.974 1.964 1.975 1.977 0.006 0.006 0.006 0.005 0.005 0.243 0.253 0.235 61 11.168 0.331 0.236 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.227 0.233 62 11.175 0.324 0.244 1.976 1.980 1.973 1.980 1.975 0.005 0.004 0.006 0.004 0.006 0.232 0.234 0.232 63 11.169 0.330 0.237 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 11.177 0.331 0.238 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.233 0.232 0.233 65 11.170 0.331 0.236 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 11.136 0.307 0.245 1.976 1.979 1.975 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.227 0.216 0.228 67 11.174 0.339 0.233 1.976 1.980 1.974 1.979 1.976 0.006 0.005 0.007 0.005 0.006 0.232 0.229 0.230 68 11.181 0.347 0.230 1.976 1.980 1.973 1.979 1.976 0.006 0.005 0.007 0.005 0.006 0.232 0.231 0.231 69 11.180 0.343 0.232 1.976 1.980 1.973 1.979 1.976 0.006 0.005 0.006 0.005 0.006 0.233 0.231 0.229 70 11.176 0.337 0.235 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.231 0.232 71 11.175 0.345 0.228 1.976 1.980 1.973 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.228 72 11.175 0.349 0.226 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.228 0.232 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 11.169 0.319 0.245 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.232 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 0.231 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 0.321 0.244 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 91 11.182 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.227 0.228 0.228 92 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 93 11.184 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 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 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 96 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 0.228 109 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 1.957 0.537 0.032 0.197 0.236 0.203 0.103 0.064 0.103 0.115 0.085 0.063 0.098 0.120 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1395 MB siesta: ============================== Begin CG move = 52 ============================== outcoor: Atomic coordinates (fractional): 0.47871989 0.41851769 0.37835326 1 1 O 0.48019776 0.91953399 0.37495092 1 2 O 0.98628748 0.16811872 0.37547895 1 3 O 1.01576869 0.66058018 0.38020299 1 4 O 0.65017149 0.16969645 0.37600416 1 5 O 0.65268973 0.67463300 0.38036947 1 6 O 0.81553857 0.42297751 0.37990123 1 7 O 0.81949576 0.91989019 0.37582879 1 8 O 0.14742063 0.44372578 0.37790529 1 9 O 0.15163945 0.91697362 0.37999095 1 10 O 0.31556601 0.17124966 0.37687945 1 11 O 0.31793788 0.66279559 0.38501964 1 12 O 0.64881262 0.33894039 0.36849157 2 13 Zn 0.65036544 0.83874290 0.36729191 2 14 Zn 0.98036653 0.33665209 0.36967871 2 15 Zn 0.98761780 0.84028764 0.36739940 2 16 Zn 0.31624680 0.33706910 0.36576083 2 17 Zn 0.31421209 0.82939752 0.36947310 2 18 Zn 0.48280197 0.08726913 0.36630256 2 19 Zn 0.48812062 0.58699045 0.36968762 2 20 Zn 0.15240221 0.08048395 0.36717874 2 21 Zn 0.05841734 0.57012655 0.34514520 2 22 Zn 0.81759769 0.08787069 0.36574414 2 23 Zn 0.81133659 0.58850863 0.37027692 2 24 Zn 0.65189369 0.33033801 0.32475351 1 25 O 0.65307235 0.82963470 0.32346206 1 26 O 0.98727068 0.34440294 0.32613939 1 27 O 0.98568041 0.82794504 0.32471593 1 28 O 0.31593769 0.33165816 0.32349206 1 29 O 0.31515653 0.82849414 0.32567382 1 30 O 0.48400103 0.08167213 0.32240572 1 31 O 0.48715024 0.58331179 0.32573555 1 32 O 0.14925991 0.08311063 0.32302081 1 33 O 0.15321075 0.58247558 0.31124367 1 34 O 0.82136666 0.08524923 0.32228489 1 35 O 0.82602379 0.58226299 0.32623282 1 36 O 0.81579981 0.41318384 0.30970129 2 37 Zn 0.81842477 0.91514624 0.31021763 2 38 Zn 0.15305716 0.40335595 0.30720418 2 39 Zn 0.15183797 0.91375388 0.30964257 2 40 Zn 0.48539207 0.41434130 0.31094886 2 41 Zn 0.48306420 0.91236008 0.31105818 2 42 Zn 0.65117222 0.16390942 0.30926513 2 43 Zn 0.65201163 0.66271259 0.30956487 2 44 Zn 0.31736100 0.16354245 0.30903144 2 45 Zn 0.33327402 0.67063542 0.30782686 2 46 Zn 0.98550573 0.17093128 0.30987139 2 47 Zn 0.96900163 0.67419495 0.30540808 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 0.17183482 0.58685690 0.39283631 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 -6.3098 D Electric field for dipole correction = 0.000000 -0.000000 0.001744 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117980.4950 -117980.3212 -117980.4016 0.0479 -5.0561 Dipole moment in unit cell = -0.0000 0.0000 -38.2930 D Electric field for dipole correction = 0.000000 -0.000000 0.010584 Ry/Bohr/e siesta: 2 -118187.2566 -117975.6358 -117975.7236 3.5714 -2.4688 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: 3 -117980.4415 -117980.3092 -117980.3966 0.0363 -5.0368 Dipole moment in unit cell = -0.0000 0.0000 -6.7767 D Electric field for dipole correction = 0.000000 -0.000000 0.001873 Ry/Bohr/e siesta: 4 -117980.4362 -117980.3045 -117980.3910 0.0357 -5.0263 Dipole moment in unit cell = -0.0000 0.0000 -6.8991 D Electric field for dipole correction = 0.000000 -0.000000 0.001907 Ry/Bohr/e siesta: 5 -117980.4360 -117980.3019 -117980.3854 0.0342 -5.0170 Dipole moment in unit cell = -0.0000 0.0000 -6.9424 D Electric field for dipole correction = 0.000000 -0.000000 0.001919 Ry/Bohr/e siesta: 6 -117980.4358 -117980.3060 -117980.3866 0.0314 -5.0180 Dipole moment in unit cell = -0.0000 0.0000 -6.8327 D Electric field for dipole correction = 0.000000 -0.000000 0.001889 Ry/Bohr/e siesta: 7 -117980.4344 -117980.3297 -117980.4094 0.0236 -5.0426 Dipole moment in unit cell = -0.0000 0.0000 -6.8739 D Electric field for dipole correction = 0.000000 -0.000000 0.001900 Ry/Bohr/e siesta: 8 -117980.4366 -117980.3605 -117980.4426 0.0282 -5.0549 Dipole moment in unit cell = -0.0000 0.0000 -7.0050 D Electric field for dipole correction = 0.000000 -0.000000 0.001936 Ry/Bohr/e siesta: 9 -117980.4342 -117980.3707 -117980.4527 0.0168 -5.0418 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: 10 -117980.4331 -117980.3757 -117980.4555 0.0070 -5.0412 Dipole moment in unit cell = -0.0000 0.0000 -7.0189 D Electric field for dipole correction = 0.000000 -0.000000 0.001940 Ry/Bohr/e siesta: 11 -117980.4319 -117980.3861 -117980.4663 0.0072 -5.0363 Dipole moment in unit cell = -0.0000 0.0000 -7.0087 D Electric field for dipole correction = 0.000000 -0.000000 0.001937 Ry/Bohr/e siesta: 12 -117980.4319 -117980.3884 -117980.4693 0.0045 -5.0371 Dipole moment in unit cell = -0.0000 0.0000 -7.0062 D Electric field for dipole correction = 0.000000 -0.000000 0.001937 Ry/Bohr/e siesta: 13 -117980.4316 -117980.3946 -117980.4754 0.0043 -5.0326 Dipole moment in unit cell = -0.0000 0.0000 -6.9786 D Electric field for dipole correction = 0.000000 -0.000000 0.001929 Ry/Bohr/e siesta: 14 -117980.4316 -117980.4035 -117980.4841 0.0031 -5.0308 Dipole moment in unit cell = -0.0000 0.0000 -6.9758 D Electric field for dipole correction = 0.000000 -0.000000 0.001928 Ry/Bohr/e siesta: 15 -117980.4316 -117980.4041 -117980.4849 0.0031 -5.0308 Dipole moment in unit cell = -0.0000 0.0000 -6.9564 D Electric field for dipole correction = 0.000000 -0.000000 0.001923 Ry/Bohr/e siesta: 16 -117980.4316 -117980.4095 -117980.4902 0.0025 -5.0311 Dipole moment in unit cell = -0.0000 0.0000 -6.9504 D Electric field for dipole correction = 0.000000 -0.000000 0.001921 Ry/Bohr/e siesta: 17 -117980.4316 -117980.4119 -117980.4927 0.0022 -5.0313 Dipole moment in unit cell = -0.0000 0.0000 -6.9409 D Electric field for dipole correction = 0.000000 -0.000000 0.001918 Ry/Bohr/e siesta: 18 -117980.4316 -117980.4199 -117980.5007 0.0011 -5.0306 Dipole moment in unit cell = -0.0000 0.0000 -6.9421 D Electric field for dipole correction = 0.000000 -0.000000 0.001919 Ry/Bohr/e siesta: 19 -117980.4316 -117980.4204 -117980.5013 0.0011 -5.0304 Dipole moment in unit cell = -0.0000 0.0000 -6.9462 D Electric field for dipole correction = 0.000000 -0.000000 0.001920 Ry/Bohr/e siesta: 20 -117980.4316 -117980.4236 -117980.5045 0.0007 -5.0299 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: 21 -117980.4316 -117980.4240 -117980.5048 0.0004 -5.0298 Dipole moment in unit cell = -0.0000 0.0000 -6.9475 D Electric field for dipole correction = 0.000000 -0.000000 0.001920 Ry/Bohr/e siesta: E_KS(eV) = -117980.4242 siesta: Atomic forces (eV/Ang): 1 0.034742 0.213886 -0.076399 2 0.148191 -0.021190 0.000839 3 0.064145 0.252495 0.112042 4 0.101210 -0.237755 0.094117 5 0.075358 -0.062958 -0.031131 6 -0.327223 0.132789 -0.051173 7 0.241200 -0.132342 -0.035261 8 -0.108393 0.043843 -0.000733 9 0.269985 0.276760 0.094473 10 0.103322 0.023279 -0.060915 11 -0.061509 0.088205 -0.197134 12 0.085561 0.195142 0.271138 13 0.209259 -0.116356 0.058285 14 0.056576 -0.198162 0.098288 15 -0.181753 -0.038131 0.194108 16 -0.049092 -0.288612 0.225392 17 0.078486 0.040730 0.249352 18 0.046851 0.137519 -0.003100 19 -0.032101 0.143198 -0.017842 20 0.205954 -0.030190 -0.000453 21 -0.015472 -0.221728 0.168592 22 -0.068308 -0.954304 0.880197 23 -0.050558 -0.147417 0.092415 24 -0.247395 -0.230697 0.248377 25 0.001625 0.131041 -0.296296 26 -0.041218 -0.116865 -0.001877 27 -0.101578 -0.196164 -0.211309 28 0.019373 0.077704 -0.139701 29 0.198277 -0.130970 0.023441 30 0.011492 -0.000638 -0.102714 31 0.013452 -0.003100 0.081511 32 -0.043744 -0.051040 -0.160946 33 0.156765 -0.197494 0.025860 34 -0.101833 0.222395 0.459836 35 -0.209632 -0.171164 -0.017704 36 0.293489 -0.052053 -0.154002 37 0.054514 -0.078801 0.090750 38 -0.001817 0.050112 -0.069942 39 -0.006091 -0.037128 0.164768 40 -0.022012 -0.065423 0.085281 41 -0.018926 -0.020439 -0.096552 42 0.061992 0.026164 -0.079431 43 -0.041354 0.086445 -0.137555 44 -0.016880 0.051954 -0.013292 45 0.024891 -0.085869 -0.036484 46 -0.286556 -0.059159 0.016565 47 0.014232 0.335115 -0.152775 48 -0.080521 0.456889 -0.346087 49 0.035640 0.114102 0.611987 50 0.094884 -0.125872 0.505365 51 -0.062170 -0.319385 -0.866653 52 -0.029593 -0.097793 0.461416 53 0.018642 0.066319 0.733518 54 -0.059531 -0.113761 0.645219 55 0.021777 0.063104 0.514157 56 0.126386 -0.130566 0.885753 57 0.034181 0.190631 0.669865 58 -0.304241 0.162222 -1.008378 59 -0.054781 0.048901 0.508999 60 0.267844 0.154501 0.061672 61 -0.037029 0.046917 0.158636 62 -0.138799 -0.043679 -0.187616 63 0.032236 -0.004096 0.155046 64 -0.034592 -0.053426 -0.027784 65 0.015549 0.074868 0.105943 66 0.167406 -0.030324 0.364217 67 0.081803 -0.073083 -0.116097 68 0.098886 0.018820 -0.114881 69 0.032666 -0.127392 -0.198797 70 -0.035459 0.187360 -0.227839 71 -0.109955 -0.121683 -0.055320 72 -0.054546 0.102919 0.005462 73 0.013334 -0.002396 -0.055742 74 0.018150 0.008305 0.021818 75 -0.001385 0.004710 -0.065875 76 0.013597 0.013091 -0.034210 77 -0.007216 -0.007716 -0.039936 78 -0.026558 0.020429 0.040753 79 -0.002402 0.016395 -0.012896 80 -0.022022 -0.006674 -0.011541 81 -0.014170 0.027353 0.005061 82 0.010519 -0.025648 0.034468 83 0.019749 0.020298 0.006063 84 0.013354 -0.023481 0.011530 85 -0.002380 0.029527 0.101322 86 -0.002664 0.046398 0.049108 87 0.006665 0.038621 0.110455 88 0.018861 0.049654 0.094655 89 -0.006485 0.025395 0.115513 90 -0.019360 0.043235 0.086201 91 0.008952 -0.041113 -0.103955 92 0.014240 -0.010136 -0.111221 93 -0.004822 -0.036623 -0.117891 94 -0.009535 -0.005837 -0.103508 95 -0.005066 -0.023584 -0.099762 96 -0.005379 -0.002672 -0.089692 97 -0.002409 0.022810 0.149902 98 -0.003499 0.017742 0.159288 99 0.000742 0.024977 0.154087 100 0.000674 0.020008 0.166497 101 0.002190 0.023254 0.150238 102 0.004468 0.019355 0.158844 103 0.003951 -0.013046 0.017303 104 0.004397 -0.021269 0.015472 105 -0.000960 -0.015359 0.010743 106 -0.000166 -0.020713 0.009013 107 -0.002542 -0.011100 0.019203 108 -0.003069 -0.019181 0.015250 109 -0.000013 -0.170498 -0.166283 110 0.000925 -0.171105 -0.170374 111 0.001591 -0.169119 -0.168040 112 0.002461 -0.168856 -0.174552 113 -0.002631 -0.167935 -0.168102 114 -0.004332 -0.170527 -0.174144 115 -0.001220 0.066510 -0.203775 116 -0.000885 0.073705 -0.205593 117 -0.002403 0.066865 -0.201336 118 -0.002632 0.070204 -0.203654 119 0.003304 0.064237 -0.202639 120 0.001684 0.072386 -0.201835 121 -0.000191 0.067538 -0.342550 122 -0.000411 0.066315 -0.338707 123 0.000638 0.068665 -0.336406 124 0.001218 0.067118 -0.334940 125 -0.000478 0.067584 -0.349755 126 -0.000597 0.064570 -0.349445 127 -0.000024 -0.030076 -0.205616 128 -0.000073 -0.030732 -0.207830 129 0.000080 -0.030775 -0.210527 130 0.000160 -0.031055 -0.210070 131 -0.000040 -0.028692 -0.197273 132 -0.000163 -0.029037 -0.196225 133 -0.709990 -0.059264 -1.083721 ---------------------------------------- Tot -0.138091 -1.227846 -0.918122 ---------------------------------------- Max 1.083721 Res 0.192167 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.083721 constrained Stress-tensor-Voigt (kbar): -18.36 -17.20 -8.91 0.03 -0.10 0.36 (Free)E + p*V (eV/cell) -117931.4643 Target enthalpy (eV/cell) -117980.5051 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 -0.029 1.629 1.907 1.667 -0.077 -0.142 -0.079 0.006 0.006 0.004 0.006 0.006 2 6.745 1.846 -0.027 1.638 1.896 1.654 -0.077 -0.135 -0.077 0.006 0.006 0.003 0.006 0.007 3 6.747 1.845 -0.026 1.661 1.910 1.618 -0.075 -0.138 -0.077 0.006 0.006 0.003 0.006 0.007 4 6.739 1.833 -0.027 1.748 1.679 1.744 -0.094 -0.077 -0.095 0.007 0.006 0.004 0.006 0.005 5 6.727 1.850 -0.025 1.635 1.900 1.622 -0.075 -0.135 -0.073 0.007 0.006 0.004 0.006 0.006 6 6.758 1.853 -0.030 1.621 1.909 1.665 -0.076 -0.139 -0.074 0.006 0.006 0.004 0.006 0.006 7 6.758 1.847 -0.027 1.625 1.923 1.659 -0.072 -0.145 -0.079 0.006 0.006 0.004 0.006 0.006 8 6.747 1.848 -0.027 1.645 1.908 1.634 -0.079 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 9 6.752 1.818 -0.021 1.731 1.722 1.747 -0.097 -0.085 -0.088 0.004 0.007 0.003 0.004 0.008 10 6.760 1.856 -0.031 1.673 1.903 1.625 -0.080 -0.142 -0.074 0.006 0.006 0.004 0.006 0.006 11 6.730 1.854 -0.027 1.648 1.893 1.620 -0.074 -0.135 -0.076 0.006 0.006 0.004 0.006 0.007 12 6.784 1.803 -0.015 1.731 1.743 1.761 -0.086 -0.079 -0.098 0.008 0.004 0.003 0.005 0.005 25 6.791 1.861 -0.041 1.749 1.746 1.745 -0.099 -0.106 -0.096 0.006 0.008 0.005 0.007 0.006 26 6.794 1.859 -0.041 1.742 1.763 1.743 -0.098 -0.108 -0.098 0.006 0.007 0.005 0.008 0.006 27 6.789 1.867 -0.043 1.758 1.739 1.740 -0.106 -0.104 -0.095 0.007 0.008 0.006 0.007 0.006 28 6.797 1.861 -0.042 1.744 1.744 1.764 -0.098 -0.105 -0.104 0.006 0.007 0.006 0.008 0.007 29 6.816 1.860 -0.044 1.774 1.755 1.749 -0.106 -0.108 -0.099 0.007 0.008 0.006 0.008 0.006 30 6.788 1.861 -0.040 1.750 1.736 1.748 -0.097 -0.103 -0.099 0.006 0.007 0.006 0.008 0.006 31 6.803 1.860 -0.042 1.754 1.760 1.745 -0.100 -0.110 -0.098 0.007 0.008 0.005 0.007 0.006 32 6.786 1.861 -0.040 1.745 1.739 1.746 -0.099 -0.103 -0.096 0.006 0.008 0.006 0.007 0.006 33 6.790 1.859 -0.040 1.744 1.756 1.741 -0.098 -0.107 -0.097 0.006 0.007 0.005 0.007 0.006 34 6.794 1.886 -0.055 1.778 1.722 1.729 -0.109 -0.088 -0.105 0.008 0.008 0.007 0.007 0.007 35 6.807 1.860 -0.043 1.750 1.767 1.749 -0.101 -0.110 -0.099 0.007 0.008 0.005 0.008 0.007 36 6.777 1.877 -0.047 1.773 1.731 1.715 -0.102 -0.103 -0.101 0.007 0.007 0.007 0.007 0.007 49 6.816 1.855 -0.042 1.765 1.746 1.768 -0.103 -0.103 -0.104 0.007 0.008 0.006 0.008 0.007 50 6.815 1.855 -0.041 1.766 1.752 1.760 -0.104 -0.104 -0.102 0.007 0.008 0.006 0.007 0.006 51 6.837 1.858 -0.047 1.782 1.759 1.769 -0.109 -0.102 -0.109 0.007 0.008 0.006 0.008 0.007 52 6.817 1.855 -0.041 1.770 1.748 1.763 -0.104 -0.103 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.809 1.854 -0.040 1.758 1.752 1.759 -0.101 -0.105 -0.102 0.007 0.007 0.006 0.007 0.006 54 6.808 1.855 -0.040 1.761 1.751 1.755 -0.102 -0.105 -0.101 0.007 0.007 0.006 0.007 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 6.808 1.856 -0.041 1.761 1.749 1.757 -0.102 -0.106 -0.101 0.007 0.007 0.006 0.007 0.007 57 6.808 1.856 -0.040 1.755 1.753 1.760 -0.100 -0.107 -0.101 0.006 0.007 0.006 0.008 0.007 58 6.845 1.859 -0.048 1.780 1.757 1.785 -0.111 -0.103 -0.111 0.007 0.008 0.006 0.009 0.007 59 6.814 1.856 -0.041 1.759 1.757 1.761 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 60 6.824 1.857 -0.043 1.763 1.762 1.768 -0.105 -0.108 -0.105 0.007 0.008 0.006 0.008 0.007 73 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 74 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 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 1.770 1.766 1.766 -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 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.830 1.854 -0.043 1.772 1.762 1.768 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.765 1.749 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 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 81 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 82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.766 1.748 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 1.765 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 1.788 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 1.736 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 1.089 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 11.142 0.333 0.240 1.961 1.977 1.965 1.976 1.949 0.010 0.008 0.010 0.009 0.010 0.230 0.232 0.232 14 11.139 0.328 0.246 1.960 1.974 1.965 1.975 1.947 0.010 0.008 0.011 0.009 0.011 0.227 0.235 0.233 15 11.165 0.354 0.232 1.965 1.977 1.971 1.982 1.963 0.009 0.007 0.009 0.005 0.008 0.240 0.230 0.214 16 11.153 0.342 0.240 1.961 1.980 1.970 1.971 1.967 0.008 0.006 0.009 0.009 0.009 0.209 0.233 0.239 17 11.150 0.338 0.238 1.966 1.973 1.969 1.978 1.964 0.009 0.009 0.010 0.007 0.008 0.233 0.233 0.215 18 11.132 0.331 0.237 1.957 1.977 1.968 1.976 1.967 0.009 0.008 0.010 0.008 0.009 0.213 0.232 0.230 19 11.133 0.324 0.248 1.950 1.974 1.963 1.974 1.954 0.011 0.010 0.011 0.009 0.011 0.232 0.233 0.231 20 11.145 0.337 0.237 1.970 1.977 1.971 1.977 1.958 0.008 0.007 0.009 0.008 0.009 0.224 0.233 0.219 21 11.145 0.334 0.243 1.942 1.974 1.964 1.976 1.965 0.010 0.009 0.011 0.009 0.011 0.235 0.235 0.227 22 11.223 0.239 0.384 1.981 1.975 1.965 1.962 1.978 0.005 0.008 0.008 0.007 0.006 0.235 0.235 0.234 23 11.134 0.318 0.250 1.950 1.974 1.964 1.972 1.957 0.011 0.009 0.011 0.009 0.011 0.231 0.235 0.231 24 11.194 0.360 0.244 1.969 1.979 1.974 1.977 1.962 0.007 0.007 0.009 0.005 0.008 0.238 0.233 0.224 37 11.212 0.407 0.202 1.976 1.979 1.973 1.977 1.976 0.005 0.005 0.008 0.006 0.006 0.226 0.227 0.237 38 11.192 0.377 0.216 1.975 1.979 1.974 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.234 0.225 0.228 39 11.163 0.274 0.284 1.977 1.978 1.970 1.976 1.972 0.004 0.004 0.006 0.006 0.006 0.230 0.239 0.237 40 11.196 0.390 0.209 1.975 1.979 1.972 1.978 1.975 0.006 0.006 0.008 0.005 0.006 0.233 0.226 0.228 41 11.202 0.396 0.207 1.975 1.979 1.974 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.229 0.224 0.233 42 11.198 0.384 0.212 1.975 1.980 1.975 1.979 1.973 0.006 0.005 0.007 0.005 0.006 0.235 0.224 0.231 43 11.185 0.371 0.218 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.230 0.223 0.233 44 11.219 0.407 0.205 1.977 1.979 1.975 1.978 1.974 0.006 0.006 0.008 0.006 0.006 0.234 0.228 0.231 45 11.187 0.368 0.220 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.229 0.225 0.235 46 11.184 0.364 0.225 1.974 1.978 1.974 1.977 1.975 0.006 0.006 0.007 0.006 0.006 0.230 0.227 0.231 47 11.204 0.394 0.209 1.972 1.979 1.975 1.979 1.977 0.006 0.006 0.008 0.006 0.006 0.226 0.224 0.238 48 11.201 0.262 0.313 1.977 1.975 1.964 1.975 1.977 0.006 0.006 0.006 0.005 0.005 0.243 0.253 0.235 61 11.168 0.331 0.236 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.227 0.233 62 11.176 0.324 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.234 0.232 63 11.169 0.330 0.237 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 11.177 0.331 0.238 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.233 0.232 0.233 65 11.169 0.331 0.236 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 11.136 0.306 0.245 1.976 1.979 1.975 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.227 0.216 0.228 67 11.175 0.340 0.233 1.976 1.980 1.974 1.979 1.976 0.006 0.005 0.007 0.005 0.006 0.232 0.230 0.230 68 11.180 0.346 0.230 1.976 1.980 1.973 1.979 1.976 0.006 0.005 0.007 0.005 0.006 0.232 0.231 0.231 69 11.180 0.343 0.232 1.976 1.980 1.973 1.979 1.976 0.006 0.005 0.006 0.005 0.006 0.233 0.231 0.229 70 11.176 0.338 0.235 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.231 0.232 71 11.175 0.346 0.228 1.976 1.980 1.973 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.228 72 11.175 0.348 0.227 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.228 0.232 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 11.169 0.319 0.245 1.975 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 0.231 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 0.233 0.232 91 11.182 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.227 0.228 0.228 92 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 93 11.184 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 0.372 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 95 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 96 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 0.228 109 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 0.200 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 1.956 0.535 0.033 0.199 0.233 0.205 0.101 0.067 0.102 0.113 0.085 0.066 0.097 0.119 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 17. Mean atomic displacement = 0.0228 * Maximum dynamic memory allocated = 1398 MB siesta: ============================== Begin CG move = 53 ============================== outcoor: Atomic coordinates (fractional): 0.47817337 0.41825272 0.37818481 1 1 O 0.48034360 0.91985722 0.37473478 1 2 O 0.98627873 0.16793222 0.37537891 1 3 O 1.01534843 0.66083161 0.38006660 1 4 O 0.65010135 0.16943664 0.37603203 1 5 O 0.65212710 0.67484289 0.38033133 1 6 O 0.81536720 0.42318703 0.38007874 1 7 O 0.81923149 0.91968892 0.37573450 1 8 O 0.14721023 0.44383958 0.37737941 1 9 O 0.15087792 0.91713246 0.37985651 1 10 O 0.31516999 0.17142144 0.37681956 1 11 O 0.32030587 0.66379243 0.38524538 1 12 O 0.64875909 0.33873440 0.36857535 2 13 Zn 0.65037832 0.83857068 0.36731187 2 14 Zn 0.97961526 0.33666358 0.36976546 2 15 Zn 0.98685114 0.84007255 0.36715082 2 16 Zn 0.31606241 0.33687771 0.36538413 2 17 Zn 0.31387332 0.82949364 0.36945788 2 18 Zn 0.48244749 0.08759887 0.36623735 2 19 Zn 0.48784389 0.58690613 0.36974923 2 20 Zn 0.15242233 0.08023731 0.36714577 2 21 Zn 0.04816125 0.56715534 0.34457591 2 22 Zn 0.81755993 0.08765612 0.36566252 2 23 Zn 0.80986852 0.58854205 0.37048135 2 24 Zn 0.65187525 0.33029865 0.32480403 1 25 O 0.65347950 0.82972045 0.32342276 1 26 O 0.98726692 0.34519266 0.32617708 1 27 O 0.98520401 0.82815815 0.32452414 1 28 O 0.31609253 0.33101255 0.32320120 1 29 O 0.31494153 0.82894944 0.32564458 1 30 O 0.48417352 0.08181477 0.32241700 1 31 O 0.48753827 0.58342044 0.32572084 1 32 O 0.14938343 0.08331162 0.32300493 1 33 O 0.15285319 0.58269778 0.31137509 1 34 O 0.82122952 0.08529899 0.32229553 1 35 O 0.82739840 0.58210589 0.32625786 1 36 O 0.81573076 0.41268494 0.30957357 2 37 Zn 0.81829758 0.91560360 0.31010812 2 38 Zn 0.15313392 0.40362231 0.30721537 2 39 Zn 0.15190142 0.91394516 0.30965011 2 40 Zn 0.48558008 0.41428265 0.31086386 2 41 Zn 0.48306290 0.91236772 0.31122186 2 42 Zn 0.65116876 0.16390659 0.30929553 2 43 Zn 0.65197350 0.66286187 0.30954689 2 44 Zn 0.31735406 0.16284445 0.30895673 2 45 Zn 0.33295412 0.67053080 0.30797102 2 46 Zn 0.98561302 0.17088192 0.30984615 2 47 Zn 0.96842799 0.67543932 0.30503525 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 0.17245087 0.58695130 0.39177270 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 -7.8557 D Electric field for dipole correction = 0.000000 -0.000000 0.002171 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117980.5285 -117980.6184 -117980.6992 0.0524 -4.9950 Dipole moment in unit cell = 0.0000 -0.0000 2.7656 D Electric field for dipole correction = -0.000000 0.000000 -0.000764 Ry/Bohr/e siesta: 2 -117991.0949 -117980.0270 -117980.1034 0.8827 -4.0287 Dipole moment in unit cell = -0.0000 0.0000 -7.4914 D Electric field for dipole correction = 0.000000 -0.000000 0.002071 Ry/Bohr/e siesta: 3 -117980.5031 -117980.6151 -117980.6767 0.0422 -5.0402 Dipole moment in unit cell = -0.0000 0.0000 -7.2495 D Electric field for dipole correction = 0.000000 -0.000000 0.002004 Ry/Bohr/e siesta: 4 -117980.4977 -117980.6112 -117980.6887 0.0403 -5.0638 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: 5 -117980.4977 -117980.6110 -117980.6927 0.0403 -5.0584 Dipole moment in unit cell = -0.0000 0.0000 -7.1092 D Electric field for dipole correction = 0.000000 -0.000000 0.001965 Ry/Bohr/e siesta: 6 -117980.4956 -117980.5901 -117980.6703 0.0315 -5.0686 Dipole moment in unit cell = -0.0000 0.0000 -7.0601 D Electric field for dipole correction = 0.000000 -0.000000 0.001951 Ry/Bohr/e siesta: 7 -117980.4952 -117980.5718 -117980.6551 0.0323 -5.0658 Dipole moment in unit cell = -0.0000 0.0000 -7.0102 D Electric field for dipole correction = 0.000000 -0.000000 0.001938 Ry/Bohr/e siesta: 8 -117980.4951 -117980.5206 -117980.6040 0.0117 -5.0525 Dipole moment in unit cell = -0.0000 0.0000 -7.0059 D Electric field for dipole correction = 0.000000 -0.000000 0.001936 Ry/Bohr/e siesta: 9 -117980.4968 -117980.5055 -117980.5881 0.0119 -5.0479 Dipole moment in unit cell = -0.0000 0.0000 -7.0339 D Electric field for dipole correction = 0.000000 -0.000000 0.001944 Ry/Bohr/e siesta: 10 -117980.4958 -117980.4930 -117980.5750 0.0149 -5.0461 Dipole moment in unit cell = -0.0000 0.0000 -7.0483 D Electric field for dipole correction = 0.000000 -0.000000 0.001948 Ry/Bohr/e siesta: 11 -117980.4958 -117980.4925 -117980.5731 0.0129 -5.0448 Dipole moment in unit cell = -0.0000 0.0000 -7.0996 D Electric field for dipole correction = 0.000000 -0.000000 0.001962 Ry/Bohr/e siesta: 12 -117980.4945 -117980.4845 -117980.5648 0.0107 -5.0432 Dipole moment in unit cell = -0.0000 0.0000 -7.1064 D Electric field for dipole correction = 0.000000 -0.000000 0.001964 Ry/Bohr/e siesta: 13 -117980.4945 -117980.4842 -117980.5643 0.0077 -5.0432 Dipole moment in unit cell = -0.0000 0.0000 -7.1167 D Electric field for dipole correction = 0.000000 -0.000000 0.001967 Ry/Bohr/e siesta: 14 -117980.4933 -117980.4842 -117980.5641 0.0037 -5.0473 Dipole moment in unit cell = -0.0000 0.0000 -7.1160 D Electric field for dipole correction = 0.000000 -0.000000 0.001967 Ry/Bohr/e siesta: 15 -117980.4932 -117980.4843 -117980.5646 0.0036 -5.0476 Dipole moment in unit cell = -0.0000 0.0000 -7.1336 D Electric field for dipole correction = 0.000000 -0.000000 0.001972 Ry/Bohr/e siesta: 16 -117980.4926 -117980.4853 -117980.5657 0.0023 -5.0520 Dipole moment in unit cell = -0.0000 0.0000 -7.1417 D Electric field for dipole correction = 0.000000 -0.000000 0.001974 Ry/Bohr/e siesta: 17 -117980.4926 -117980.4862 -117980.5667 0.0020 -5.0523 Dipole moment in unit cell = -0.0000 0.0000 -7.1458 D Electric field for dipole correction = 0.000000 -0.000000 0.001975 Ry/Bohr/e siesta: 18 -117980.4924 -117980.4868 -117980.5673 0.0013 -5.0533 Dipole moment in unit cell = -0.0000 0.0000 -7.1457 D Electric field for dipole correction = 0.000000 -0.000000 0.001975 Ry/Bohr/e siesta: 19 -117980.4924 -117980.4871 -117980.5677 0.0011 -5.0534 Dipole moment in unit cell = -0.0000 0.0000 -7.1458 D Electric field for dipole correction = 0.000000 -0.000000 0.001975 Ry/Bohr/e siesta: 20 -117980.4924 -117980.4885 -117980.5691 0.0008 -5.0530 Dipole moment in unit cell = -0.0000 0.0000 -7.1458 D Electric field for dipole correction = 0.000000 -0.000000 0.001975 Ry/Bohr/e siesta: 21 -117980.4924 -117980.4885 -117980.5691 0.0008 -5.0528 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: 22 -117980.4924 -117980.4888 -117980.5694 0.0008 -5.0528 Dipole moment in unit cell = -0.0000 0.0000 -7.1440 D Electric field for dipole correction = 0.000000 -0.000000 0.001975 Ry/Bohr/e siesta: 23 -117980.4924 -117980.4898 -117980.5705 0.0007 -5.0528 Dipole moment in unit cell = -0.0000 0.0000 -7.1420 D Electric field for dipole correction = 0.000000 -0.000000 0.001974 Ry/Bohr/e siesta: 24 -117980.4924 -117980.4903 -117980.5710 0.0005 -5.0530 Dipole moment in unit cell = -0.0000 0.0000 -7.1407 D Electric field for dipole correction = 0.000000 -0.000000 0.001974 Ry/Bohr/e siesta: 25 -117980.4924 -117980.4905 -117980.5711 0.0005 -5.0530 Dipole moment in unit cell = -0.0000 0.0000 -7.1354 D Electric field for dipole correction = 0.000000 -0.000000 0.001972 Ry/Bohr/e siesta: E_KS(eV) = -117980.4913 siesta: Atomic forces (eV/Ang): 1 0.053145 0.203142 -0.054350 2 0.096969 -0.061957 -0.029136 3 0.041294 0.283519 0.098559 4 0.120865 -0.250320 0.004121 5 0.088981 -0.053022 -0.041153 6 -0.362711 0.151791 -0.012209 7 0.211445 -0.138362 -0.066592 8 -0.100769 0.085679 0.020965 9 0.286856 0.164733 0.068445 10 0.127946 -0.044945 -0.064775 11 -0.044924 0.080802 -0.205591 12 -0.209989 0.088209 0.295745 13 0.202675 -0.084953 0.078613 14 0.019644 -0.146484 0.080175 15 -0.183361 -0.084048 0.194355 16 0.019548 -0.325096 0.287594 17 0.059536 0.076336 0.378394 18 0.045436 0.153586 0.012913 19 -0.001431 0.112558 -0.010204 20 0.221669 -0.049174 -0.056458 21 -0.032276 -0.159675 0.162701 22 0.088195 -0.759128 0.986780 23 -0.061554 -0.115856 0.152411 24 -0.251731 -0.244559 0.353880 25 0.021699 0.146249 -0.304529 26 -0.057465 -0.144478 0.001783 27 -0.130883 -0.212606 -0.202416 28 0.038842 0.122322 -0.126571 29 0.217450 -0.113112 0.029231 30 0.028321 -0.042166 -0.087631 31 0.004577 -0.017519 0.074968 32 -0.036817 -0.072007 -0.160696 33 0.113875 -0.210285 0.025750 34 -0.216974 0.222256 0.580271 35 -0.172902 -0.134344 -0.038430 36 0.230155 -0.080401 -0.141651 37 0.022582 -0.046706 0.127234 38 -0.003749 0.081606 -0.095391 39 0.039941 -0.001079 0.157639 40 -0.045805 -0.086220 0.067969 41 -0.040365 -0.003701 -0.064877 42 0.063484 0.018516 -0.142381 43 -0.044019 0.104443 -0.163147 44 -0.019542 0.049968 -0.007534 45 0.049066 0.004970 -0.059549 46 -0.375617 -0.069078 0.029418 47 -0.005595 0.355557 -0.135701 48 -0.022772 0.591822 -0.054127 49 0.032037 0.119753 0.591664 50 0.097977 -0.125788 0.473593 51 -0.072157 -0.324265 -0.885464 52 -0.039056 -0.094891 0.457414 53 0.032714 0.067649 0.714649 54 -0.054181 -0.110113 0.665119 55 0.028567 0.067869 0.520881 56 0.148789 -0.138603 0.896436 57 0.028709 0.193947 0.678574 58 -0.302865 0.154007 -1.255586 59 -0.055270 0.037590 0.483296 60 0.272615 0.154649 0.089797 61 -0.042651 0.050158 0.150322 62 -0.151301 -0.048583 -0.209940 63 0.031523 -0.013693 0.155395 64 -0.054894 -0.047176 -0.023615 65 0.021977 0.071986 0.099573 66 0.196131 -0.040470 0.383828 67 0.074091 -0.072188 -0.107863 68 0.108187 0.011505 -0.104420 69 0.052106 -0.126238 -0.205892 70 -0.025867 0.210309 -0.246347 71 -0.121029 -0.129402 -0.064987 72 -0.071432 0.113239 0.005208 73 0.014528 -0.002595 -0.053447 74 0.019743 0.007894 0.030410 75 -0.000393 0.006323 -0.068556 76 0.017121 0.012116 -0.034823 77 -0.009414 -0.007065 -0.039448 78 -0.031809 0.021571 0.040965 79 -0.001538 0.016437 -0.013608 80 -0.023434 -0.005685 -0.016636 81 -0.017204 0.027752 0.007494 82 0.008859 -0.027684 0.039498 83 0.021975 0.021737 0.008953 84 0.016508 -0.025359 0.012290 85 -0.001481 0.028719 0.099985 86 0.000050 0.046556 0.044479 87 0.007586 0.037966 0.110884 88 0.019277 0.051505 0.097744 89 -0.008265 0.024039 0.115568 90 -0.022404 0.044611 0.084331 91 0.010282 -0.041010 -0.103174 92 0.017444 -0.010097 -0.110821 93 -0.004865 -0.038550 -0.120472 94 -0.010818 -0.005501 -0.104607 95 -0.006365 -0.023182 -0.099941 96 -0.007328 -0.002311 -0.087634 97 -0.002636 0.022922 0.149099 98 -0.003595 0.017288 0.158590 99 0.000518 0.025199 0.154016 100 0.000106 0.019987 0.167113 101 0.002602 0.023580 0.149956 102 0.005164 0.019063 0.159149 103 0.003999 -0.012776 0.017944 104 0.004635 -0.021457 0.015708 105 -0.000705 -0.015483 0.010535 106 0.000212 -0.020935 0.008222 107 -0.002877 -0.011192 0.019237 108 -0.003676 -0.019357 0.014877 109 -0.000242 -0.170648 -0.165920 110 0.000572 -0.171098 -0.170267 111 0.001910 -0.169124 -0.167847 112 0.002958 -0.168804 -0.174498 113 -0.002744 -0.167798 -0.168015 114 -0.004492 -0.170377 -0.174616 115 -0.000965 0.066312 -0.203807 116 -0.000628 0.074082 -0.205698 117 -0.002779 0.066645 -0.201322 118 -0.003041 0.070545 -0.203505 119 0.003408 0.064029 -0.202376 120 0.001833 0.072616 -0.201238 121 -0.000121 0.067649 -0.342651 122 -0.000291 0.066220 -0.338773 123 0.000671 0.068800 -0.336438 124 0.001257 0.067051 -0.334902 125 -0.000576 0.067709 -0.349858 126 -0.000751 0.064480 -0.349468 127 -0.000018 -0.030078 -0.205791 128 -0.000058 -0.030771 -0.207991 129 0.000084 -0.030747 -0.210703 130 0.000164 -0.031066 -0.210232 131 -0.000051 -0.028681 -0.197452 132 -0.000181 -0.029068 -0.196379 133 -0.621381 0.125641 -1.041871 ---------------------------------------- Tot -0.385991 -0.743422 -0.491283 ---------------------------------------- Max 1.255586 Res 0.196920 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.041871 constrained Stress-tensor-Voigt (kbar): -18.44 -17.40 -9.13 0.11 -0.06 0.40 (Free)E + p*V (eV/cell) -117930.9830 Target enthalpy (eV/cell) -117980.5720 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 1.852 -0.029 1.629 1.904 1.668 -0.077 -0.142 -0.079 0.006 0.006 0.004 0.006 0.006 2 6.744 1.845 -0.026 1.637 1.894 1.655 -0.077 -0.135 -0.078 0.006 0.006 0.003 0.006 0.007 3 6.746 1.845 -0.026 1.662 1.909 1.618 -0.075 -0.138 -0.077 0.006 0.006 0.003 0.006 0.007 4 6.739 1.830 -0.025 1.743 1.688 1.741 -0.093 -0.079 -0.094 0.007 0.006 0.004 0.006 0.005 5 6.726 1.850 -0.025 1.635 1.900 1.621 -0.075 -0.135 -0.073 0.007 0.006 0.004 0.006 0.006 6 6.762 1.852 -0.030 1.624 1.910 1.666 -0.076 -0.139 -0.074 0.006 0.006 0.004 0.006 0.006 7 6.759 1.847 -0.027 1.625 1.923 1.660 -0.072 -0.145 -0.079 0.006 0.006 0.004 0.006 0.006 8 6.748 1.848 -0.027 1.646 1.908 1.634 -0.079 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 9 6.757 1.818 -0.021 1.734 1.730 1.742 -0.098 -0.086 -0.088 0.004 0.007 0.003 0.004 0.008 10 6.759 1.856 -0.031 1.672 1.902 1.625 -0.079 -0.141 -0.074 0.006 0.006 0.004 0.006 0.006 11 6.730 1.855 -0.027 1.648 1.892 1.620 -0.074 -0.135 -0.075 0.006 0.006 0.004 0.006 0.007 12 6.785 1.803 -0.015 1.727 1.753 1.755 -0.086 -0.081 -0.097 0.008 0.004 0.003 0.004 0.005 25 6.791 1.861 -0.040 1.749 1.746 1.745 -0.099 -0.106 -0.096 0.006 0.008 0.006 0.007 0.006 26 6.795 1.859 -0.040 1.741 1.764 1.743 -0.098 -0.109 -0.098 0.006 0.007 0.005 0.008 0.006 27 6.791 1.869 -0.044 1.757 1.740 1.741 -0.107 -0.105 -0.095 0.007 0.008 0.006 0.007 0.006 28 6.799 1.860 -0.042 1.745 1.745 1.765 -0.099 -0.106 -0.104 0.006 0.007 0.006 0.008 0.007 29 6.818 1.860 -0.045 1.774 1.757 1.750 -0.106 -0.108 -0.099 0.007 0.008 0.006 0.008 0.006 30 6.789 1.861 -0.040 1.750 1.737 1.747 -0.097 -0.104 -0.099 0.006 0.007 0.006 0.008 0.006 31 6.805 1.860 -0.042 1.756 1.761 1.746 -0.100 -0.110 -0.099 0.007 0.008 0.005 0.008 0.007 32 6.785 1.861 -0.040 1.745 1.739 1.744 -0.099 -0.103 -0.095 0.006 0.008 0.006 0.007 0.006 33 6.792 1.859 -0.040 1.745 1.756 1.741 -0.098 -0.108 -0.097 0.006 0.007 0.005 0.007 0.006 34 6.791 1.884 -0.053 1.771 1.736 1.720 -0.108 -0.092 -0.103 0.007 0.008 0.006 0.007 0.007 35 6.808 1.860 -0.043 1.751 1.768 1.749 -0.101 -0.110 -0.100 0.007 0.008 0.005 0.008 0.007 36 6.780 1.880 -0.049 1.778 1.733 1.712 -0.104 -0.104 -0.102 0.007 0.007 0.007 0.007 0.007 49 6.817 1.855 -0.042 1.766 1.745 1.769 -0.103 -0.102 -0.104 0.007 0.008 0.006 0.008 0.007 50 6.816 1.855 -0.041 1.767 1.752 1.760 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.007 0.006 51 6.837 1.858 -0.047 1.782 1.760 1.769 -0.109 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.817 1.855 -0.041 1.770 1.749 1.763 -0.104 -0.103 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.809 1.854 -0.040 1.759 1.752 1.759 -0.101 -0.105 -0.102 0.007 0.007 0.006 0.007 0.006 54 6.807 1.855 -0.040 1.760 1.752 1.754 -0.101 -0.105 -0.100 0.007 0.007 0.006 0.007 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 6.808 1.856 -0.041 1.761 1.748 1.757 -0.102 -0.106 -0.101 0.007 0.007 0.006 0.007 0.007 57 6.808 1.856 -0.040 1.755 1.753 1.761 -0.101 -0.107 -0.101 0.006 0.007 0.006 0.008 0.007 58 6.848 1.859 -0.049 1.782 1.756 1.787 -0.111 -0.102 -0.112 0.007 0.009 0.006 0.009 0.007 59 6.815 1.856 -0.041 1.760 1.758 1.761 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 60 6.822 1.857 -0.043 1.762 1.762 1.766 -0.104 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 73 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 74 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 75 6.830 1.855 -0.043 1.770 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 1.770 1.766 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 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.830 1.854 -0.043 1.772 1.762 1.768 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.765 1.749 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 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 81 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 82 6.817 1.855 -0.041 1.765 1.748 1.769 -0.104 -0.102 -0.106 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 1.765 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 1.788 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 1.736 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 1.736 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 11.142 0.333 0.240 1.961 1.977 1.965 1.976 1.949 0.010 0.008 0.010 0.008 0.010 0.230 0.232 0.231 14 11.137 0.325 0.247 1.959 1.974 1.965 1.975 1.947 0.011 0.008 0.011 0.009 0.011 0.227 0.235 0.233 15 11.165 0.353 0.233 1.965 1.977 1.971 1.982 1.963 0.009 0.007 0.009 0.005 0.008 0.240 0.229 0.214 16 11.152 0.339 0.240 1.960 1.980 1.970 1.971 1.967 0.008 0.006 0.009 0.009 0.009 0.210 0.233 0.239 17 11.148 0.335 0.239 1.966 1.973 1.969 1.978 1.964 0.009 0.009 0.010 0.007 0.008 0.233 0.233 0.216 18 11.131 0.330 0.238 1.957 1.977 1.968 1.976 1.967 0.009 0.008 0.010 0.008 0.009 0.213 0.232 0.229 19 11.132 0.323 0.248 1.950 1.974 1.962 1.973 1.953 0.011 0.010 0.011 0.009 0.011 0.232 0.233 0.231 20 11.142 0.332 0.239 1.970 1.977 1.971 1.977 1.958 0.008 0.007 0.009 0.007 0.009 0.224 0.233 0.219 21 11.143 0.332 0.244 1.941 1.974 1.964 1.976 1.965 0.010 0.009 0.011 0.009 0.011 0.235 0.235 0.227 22 11.225 0.219 0.387 1.981 1.975 1.969 1.964 1.977 0.005 0.008 0.007 0.007 0.006 0.238 0.241 0.240 23 11.133 0.317 0.250 1.950 1.974 1.964 1.972 1.957 0.011 0.009 0.011 0.009 0.011 0.232 0.234 0.231 24 11.196 0.358 0.248 1.969 1.979 1.974 1.977 1.962 0.007 0.007 0.009 0.005 0.008 0.239 0.231 0.225 37 11.212 0.405 0.204 1.976 1.979 1.973 1.977 1.976 0.005 0.005 0.008 0.006 0.006 0.225 0.228 0.238 38 11.190 0.372 0.218 1.975 1.979 1.974 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.234 0.225 0.229 39 11.163 0.275 0.284 1.977 1.978 1.970 1.976 1.972 0.004 0.004 0.006 0.006 0.006 0.231 0.238 0.237 40 11.195 0.388 0.210 1.975 1.979 1.973 1.978 1.975 0.006 0.006 0.008 0.005 0.006 0.233 0.226 0.228 41 11.202 0.395 0.207 1.975 1.979 1.974 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.229 0.224 0.233 42 11.198 0.384 0.212 1.975 1.980 1.975 1.979 1.973 0.006 0.005 0.008 0.005 0.006 0.234 0.224 0.231 43 11.185 0.370 0.218 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.230 0.223 0.233 44 11.219 0.407 0.205 1.977 1.979 1.975 1.978 1.974 0.006 0.006 0.008 0.006 0.006 0.234 0.228 0.230 45 11.184 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 0.225 0.235 46 11.186 0.368 0.223 1.974 1.978 1.974 1.977 1.975 0.006 0.006 0.007 0.006 0.006 0.230 0.226 0.231 47 11.204 0.395 0.208 1.972 1.979 1.975 1.979 1.977 0.006 0.005 0.008 0.006 0.006 0.225 0.224 0.239 48 11.200 0.259 0.317 1.977 1.974 1.964 1.976 1.977 0.006 0.006 0.006 0.005 0.005 0.243 0.252 0.235 61 11.168 0.331 0.236 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.227 0.233 62 11.175 0.323 0.244 1.976 1.980 1.973 1.980 1.975 0.005 0.004 0.006 0.004 0.006 0.232 0.234 0.232 63 11.169 0.330 0.237 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 11.177 0.331 0.238 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.233 0.232 0.233 65 11.169 0.331 0.236 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 11.136 0.307 0.245 1.976 1.979 1.975 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.227 0.217 0.228 67 11.174 0.339 0.233 1.976 1.980 1.974 1.979 1.976 0.006 0.005 0.007 0.005 0.006 0.232 0.229 0.230 68 11.181 0.347 0.229 1.976 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.232 0.231 0.231 69 11.180 0.343 0.232 1.976 1.980 1.973 1.979 1.976 0.006 0.005 0.006 0.005 0.006 0.233 0.231 0.229 70 11.176 0.337 0.236 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.231 0.232 71 11.175 0.345 0.229 1.976 1.980 1.973 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.228 72 11.175 0.349 0.226 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.228 0.232 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 11.169 0.319 0.245 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.232 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 0.231 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 0.321 0.244 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 91 11.182 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.227 0.228 0.228 92 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 93 11.184 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 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 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 96 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 0.228 109 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 1.955 0.528 0.033 0.196 0.237 0.202 0.102 0.065 0.105 0.116 0.087 0.063 0.100 0.122 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1400 MB siesta: ============================== Begin CG move = 54 ============================== outcoor: Atomic coordinates (fractional): 0.47762685 0.41798776 0.37801637 1 1 O 0.48048944 0.92018045 0.37451865 1 2 O 0.98626997 0.16774572 0.37527886 1 3 O 1.01492816 0.66108303 0.37993022 1 4 O 0.65003122 0.16917682 0.37605989 1 5 O 0.65156448 0.67505278 0.38029318 1 6 O 0.81519583 0.42339654 0.38025624 1 7 O 0.81896721 0.91948764 0.37564020 1 8 O 0.14699982 0.44395338 0.37685353 1 9 O 0.15011639 0.91729130 0.37972208 1 10 O 0.31477397 0.17159322 0.37675967 1 11 O 0.32267385 0.66478928 0.38547112 1 12 O 0.64870557 0.33852841 0.36865912 2 13 Zn 0.65039121 0.83839847 0.36733182 2 14 Zn 0.97886400 0.33667508 0.36985221 2 15 Zn 0.98608448 0.83985745 0.36690224 2 16 Zn 0.31587801 0.33668632 0.36500744 2 17 Zn 0.31353454 0.82958977 0.36944267 2 18 Zn 0.48209302 0.08792860 0.36617214 2 19 Zn 0.48756716 0.58682182 0.36981083 2 20 Zn 0.15244246 0.07999067 0.36711280 2 21 Zn 0.03790515 0.56418414 0.34400663 2 22 Zn 0.81752217 0.08744155 0.36558090 2 23 Zn 0.80840045 0.58857548 0.37068578 2 24 Zn 0.65185682 0.33025929 0.32485454 1 25 O 0.65388664 0.82980619 0.32338346 1 26 O 0.98726317 0.34598239 0.32621476 1 27 O 0.98472760 0.82837127 0.32433236 1 28 O 0.31624738 0.33036694 0.32291034 1 29 O 0.31472654 0.82940473 0.32561533 1 30 O 0.48434601 0.08195740 0.32242829 1 31 O 0.48792629 0.58352908 0.32570613 1 32 O 0.14950695 0.08351260 0.32298906 1 33 O 0.15249564 0.58291999 0.31150650 1 34 O 0.82109238 0.08534875 0.32230617 1 35 O 0.82877302 0.58194878 0.32628291 1 36 O 0.81566170 0.41218603 0.30944585 2 37 Zn 0.81817039 0.91606097 0.30999861 2 38 Zn 0.15321069 0.40388867 0.30722657 2 39 Zn 0.15196488 0.91413644 0.30965765 2 40 Zn 0.48576809 0.41422400 0.31077886 2 41 Zn 0.48306161 0.91237537 0.31138554 2 42 Zn 0.65116530 0.16390375 0.30932594 2 43 Zn 0.65193537 0.66301115 0.30952890 2 44 Zn 0.31734713 0.16214645 0.30888201 2 45 Zn 0.33263423 0.67042617 0.30811518 2 46 Zn 0.98572030 0.17083255 0.30982091 2 47 Zn 0.96785435 0.67668370 0.30466241 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 0.17306692 0.58704569 0.39070908 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 -7.9308 D Electric field for dipole correction = 0.000000 -0.000000 0.002192 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117980.5420 -117980.6590 -117980.7397 0.0488 -5.0221 Dipole moment in unit cell = 0.0000 -0.0000 1.5497 D Electric field for dipole correction = -0.000000 0.000000 -0.000428 Ry/Bohr/e siesta: 2 -117989.0015 -117980.1383 -117980.2153 0.3948 -4.1497 Dipole moment in unit cell = -0.0000 0.0000 -7.4762 D Electric field for dipole correction = 0.000000 -0.000000 0.002066 Ry/Bohr/e siesta: 3 -117980.5180 -117980.6534 -117980.7194 0.0382 -5.0752 Dipole moment in unit cell = -0.0000 0.0000 -7.3790 D Electric field for dipole correction = 0.000000 -0.000000 0.002040 Ry/Bohr/e siesta: 4 -117980.5176 -117980.6506 -117980.7309 0.0371 -5.0835 Dipole moment in unit cell = -0.0000 0.0000 -7.4240 D Electric field for dipole correction = 0.000000 -0.000000 0.002052 Ry/Bohr/e siesta: 5 -117980.5170 -117980.6500 -117980.7323 0.0370 -5.0792 Dipole moment in unit cell = -0.0000 0.0000 -7.1990 D Electric field for dipole correction = 0.000000 -0.000000 0.001990 Ry/Bohr/e siesta: 6 -117980.5178 -117980.6019 -117980.6831 0.0268 -5.0824 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: 7 -117980.5149 -117980.5694 -117980.6535 0.0266 -5.0673 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: 8 -117980.5180 -117980.5228 -117980.6043 0.0129 -5.0547 Dipole moment in unit cell = -0.0000 0.0000 -7.2749 D Electric field for dipole correction = 0.000000 -0.000000 0.002011 Ry/Bohr/e siesta: 9 -117980.5183 -117980.5184 -117980.5990 0.0121 -5.0531 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: 10 -117980.5159 -117980.5083 -117980.5883 0.0122 -5.0578 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: 11 -117980.5152 -117980.5073 -117980.5869 0.0154 -5.0590 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: 12 -117980.5138 -117980.5028 -117980.5827 0.0100 -5.0631 Dipole moment in unit cell = -0.0000 0.0000 -7.2969 D Electric field for dipole correction = 0.000000 -0.000000 0.002017 Ry/Bohr/e siesta: 13 -117980.5132 -117980.5028 -117980.5830 0.0050 -5.0640 Dipole moment in unit cell = -0.0000 0.0000 -7.3120 D Electric field for dipole correction = 0.000000 -0.000000 0.002021 Ry/Bohr/e siesta: 14 -117980.5130 -117980.5030 -117980.5832 0.0040 -5.0640 Dipole moment in unit cell = -0.0000 0.0000 -7.3273 D Electric field for dipole correction = 0.000000 -0.000000 0.002025 Ry/Bohr/e siesta: 15 -117980.5124 -117980.5041 -117980.5841 0.0042 -5.0663 Dipole moment in unit cell = -0.0000 0.0000 -7.3355 D Electric field for dipole correction = 0.000000 -0.000000 0.002028 Ry/Bohr/e siesta: 16 -117980.5124 -117980.5042 -117980.5844 0.0029 -5.0666 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: 17 -117980.5121 -117980.5057 -117980.5859 0.0030 -5.0690 Dipole moment in unit cell = -0.0000 0.0000 -7.3375 D Electric field for dipole correction = 0.000000 -0.000000 0.002028 Ry/Bohr/e siesta: 18 -117980.5120 -117980.5060 -117980.5865 0.0012 -5.0693 Dipole moment in unit cell = -0.0000 0.0000 -7.3285 D Electric field for dipole correction = 0.000000 -0.000000 0.002026 Ry/Bohr/e siesta: 19 -117980.5119 -117980.5075 -117980.5879 0.0028 -5.0702 Dipole moment in unit cell = -0.0000 0.0000 -7.3270 D Electric field for dipole correction = 0.000000 -0.000000 0.002025 Ry/Bohr/e siesta: 20 -117980.5119 -117980.5075 -117980.5881 0.0008 -5.0701 Dipole moment in unit cell = -0.0000 0.0000 -7.3260 D Electric field for dipole correction = 0.000000 -0.000000 0.002025 Ry/Bohr/e siesta: 21 -117980.5119 -117980.5072 -117980.5878 0.0009 -5.0699 Dipole moment in unit cell = -0.0000 0.0000 -7.3261 D Electric field for dipole correction = 0.000000 -0.000000 0.002025 Ry/Bohr/e siesta: 22 -117980.5120 -117980.5077 -117980.5883 0.0009 -5.0697 Dipole moment in unit cell = -0.0000 0.0000 -7.3260 D Electric field for dipole correction = 0.000000 -0.000000 0.002025 Ry/Bohr/e siesta: 23 -117980.5120 -117980.5080 -117980.5886 0.0009 -5.0696 Dipole moment in unit cell = -0.0000 0.0000 -7.3237 D Electric field for dipole correction = 0.000000 -0.000000 0.002024 Ry/Bohr/e siesta: 24 -117980.5120 -117980.5105 -117980.5910 0.0005 -5.0694 Dipole moment in unit cell = -0.0000 0.0000 -7.3240 D Electric field for dipole correction = 0.000000 -0.000000 0.002024 Ry/Bohr/e siesta: E_KS(eV) = -117980.5106 siesta: Atomic forces (eV/Ang): 1 0.071849 0.197053 -0.032875 2 0.046993 -0.103655 -0.037763 3 0.018474 0.313395 0.080259 4 0.143491 -0.278359 -0.101730 5 0.101943 -0.042966 -0.051024 6 -0.396632 0.170967 0.026391 7 0.181683 -0.141905 -0.108179 8 -0.091521 0.129288 0.040515 9 0.280509 0.054064 -0.051660 10 0.157054 -0.113453 -0.070640 11 -0.029368 0.074002 -0.212694 12 -0.492990 -0.044480 0.328607 13 0.189680 -0.047478 0.111405 14 -0.021375 -0.091181 0.060715 15 -0.167134 -0.131813 0.193211 16 0.112440 -0.376250 0.320657 17 0.035314 0.111275 0.452249 18 0.034846 0.170318 0.030836 19 0.015078 0.076273 0.002558 20 0.243048 -0.076110 -0.119908 21 -0.046243 -0.090753 0.178703 22 0.397292 -1.040010 0.950081 23 -0.072386 -0.083632 0.204657 24 -0.170284 -0.256153 0.526919 25 0.043282 0.162818 -0.312112 26 -0.071722 -0.175629 0.004690 27 -0.166699 -0.239652 -0.195243 28 0.057097 0.166399 -0.108311 29 0.229327 -0.085297 0.021588 30 0.044665 -0.086265 -0.070150 31 -0.005338 -0.032006 0.067018 32 -0.028201 -0.093051 -0.158895 33 0.070121 -0.221818 0.026110 34 -0.369164 0.214607 0.722057 35 -0.135662 -0.098654 -0.059769 36 0.082563 -0.105153 -0.168229 37 -0.030028 -0.011120 0.162674 38 -0.003132 0.115656 -0.109700 39 0.087172 0.049420 0.161257 40 -0.069558 -0.097901 0.050446 41 -0.061937 0.004663 -0.033837 42 0.082240 0.009715 -0.224059 43 -0.043832 0.124779 -0.190652 44 -0.027596 0.049244 -0.006562 45 0.069626 0.125320 -0.063298 46 -0.481658 -0.077180 0.044179 47 -0.025537 0.366296 -0.121244 48 0.059957 0.761315 0.207680 49 0.028963 0.126720 0.572080 50 0.101128 -0.126073 0.439842 51 -0.082680 -0.330397 -0.905091 52 -0.048827 -0.091953 0.453180 53 0.046669 0.068710 0.695061 54 -0.048625 -0.106355 0.682811 55 0.035192 0.072696 0.527259 56 0.172171 -0.146735 0.908094 57 0.023552 0.197524 0.687200 58 -0.300784 0.140253 -1.520850 59 -0.056016 0.026585 0.457046 60 0.278895 0.155384 0.114782 61 -0.048362 0.053159 0.142335 62 -0.164006 -0.053517 -0.233791 63 0.030856 -0.023621 0.155983 64 -0.076109 -0.040736 -0.019547 65 0.028408 0.068716 0.093076 66 0.225507 -0.050401 0.405012 67 0.066358 -0.071251 -0.099479 68 0.117510 0.003795 -0.093706 69 0.072141 -0.125190 -0.213185 70 -0.015837 0.236028 -0.267873 71 -0.132608 -0.137427 -0.074692 72 -0.088581 0.124218 0.005129 73 0.015722 -0.002654 -0.051026 74 0.021247 0.007444 0.039338 75 0.000775 0.008120 -0.071186 76 0.020735 0.011129 -0.035422 77 -0.011725 -0.006215 -0.038912 78 -0.037055 0.022783 0.041220 79 -0.000642 0.016425 -0.014191 80 -0.024858 -0.004591 -0.021950 81 -0.020314 0.028073 0.010216 82 0.007205 -0.029783 0.044623 83 0.024270 0.023065 0.012176 84 0.019665 -0.027297 0.013191 85 -0.000548 0.027862 0.098286 86 0.002862 0.046724 0.039502 87 0.008515 0.037309 0.111043 88 0.019723 0.053439 0.100612 89 -0.010070 0.022636 0.115288 90 -0.025568 0.046017 0.081989 91 0.011664 -0.040852 -0.102774 92 0.020770 -0.010154 -0.110693 93 -0.004891 -0.040480 -0.123572 94 -0.012089 -0.005230 -0.105987 95 -0.007734 -0.022680 -0.100505 96 -0.009403 -0.002021 -0.085837 97 -0.002845 0.023019 0.148732 98 -0.003708 0.016766 0.158214 99 0.000315 0.025405 0.154386 100 -0.000462 0.019942 0.168118 101 0.003070 0.023880 0.150109 102 0.005847 0.018749 0.159806 103 0.004070 -0.012484 0.018983 104 0.004881 -0.021529 0.016280 105 -0.000363 -0.015550 0.010650 106 0.000616 -0.021002 0.007702 107 -0.003229 -0.011196 0.019628 108 -0.004302 -0.019408 0.014789 109 -0.000472 -0.170843 -0.165673 110 0.000204 -0.171075 -0.170280 111 0.002230 -0.169176 -0.167787 112 0.003468 -0.168733 -0.174567 113 -0.002860 -0.167693 -0.168069 114 -0.004657 -0.170205 -0.175236 115 -0.000702 0.066086 -0.204024 116 -0.000357 0.074363 -0.205978 117 -0.003163 0.066402 -0.201489 118 -0.003465 0.070797 -0.203535 119 0.003517 0.063807 -0.202266 120 0.001981 0.072758 -0.200793 121 -0.000064 0.067653 -0.343049 122 -0.000183 0.066073 -0.339131 123 0.000689 0.068844 -0.336726 124 0.001300 0.066919 -0.335152 125 -0.000681 0.067741 -0.350242 126 -0.000874 0.064353 -0.349775 127 -0.000010 -0.030027 -0.205397 128 -0.000042 -0.030736 -0.207594 129 0.000087 -0.030665 -0.210307 130 0.000169 -0.031001 -0.209835 131 -0.000064 -0.028616 -0.197061 132 -0.000199 -0.029025 -0.195977 133 -0.531521 0.326280 -0.998342 ---------------------------------------- Tot -0.510859 -0.694986 -0.367850 ---------------------------------------- Max 1.520850 Res 0.212902 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.040010 constrained Stress-tensor-Voigt (kbar): -18.50 -17.56 -9.38 0.19 -0.01 0.44 (Free)E + p*V (eV/cell) -117930.4715 Target enthalpy (eV/cell) -117980.5911 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 1.852 -0.029 1.629 1.902 1.669 -0.077 -0.141 -0.079 0.006 0.006 0.004 0.006 0.006 2 6.744 1.845 -0.026 1.637 1.893 1.656 -0.077 -0.134 -0.078 0.006 0.006 0.003 0.006 0.007 3 6.746 1.845 -0.026 1.663 1.908 1.617 -0.075 -0.138 -0.076 0.006 0.006 0.003 0.006 0.007 4 6.737 1.828 -0.023 1.738 1.696 1.736 -0.091 -0.080 -0.093 0.007 0.006 0.004 0.006 0.005 5 6.726 1.850 -0.025 1.635 1.900 1.620 -0.075 -0.135 -0.073 0.007 0.006 0.004 0.006 0.006 6 6.765 1.851 -0.030 1.627 1.910 1.668 -0.076 -0.139 -0.074 0.006 0.006 0.004 0.006 0.006 7 6.759 1.847 -0.028 1.625 1.922 1.660 -0.072 -0.145 -0.079 0.006 0.006 0.004 0.006 0.006 8 6.749 1.848 -0.027 1.647 1.908 1.633 -0.079 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 9 6.762 1.817 -0.022 1.736 1.739 1.738 -0.099 -0.087 -0.088 0.004 0.007 0.003 0.004 0.008 10 6.758 1.856 -0.030 1.671 1.901 1.624 -0.079 -0.141 -0.074 0.006 0.006 0.004 0.006 0.006 11 6.729 1.855 -0.027 1.647 1.891 1.620 -0.074 -0.135 -0.075 0.006 0.006 0.004 0.006 0.007 12 6.784 1.803 -0.015 1.722 1.763 1.747 -0.085 -0.082 -0.095 0.008 0.004 0.004 0.004 0.005 25 6.790 1.861 -0.040 1.748 1.746 1.744 -0.099 -0.106 -0.096 0.006 0.008 0.006 0.007 0.006 26 6.795 1.859 -0.040 1.740 1.765 1.743 -0.098 -0.109 -0.098 0.006 0.007 0.005 0.008 0.006 27 6.793 1.871 -0.045 1.756 1.742 1.743 -0.108 -0.105 -0.096 0.007 0.008 0.006 0.007 0.006 28 6.801 1.860 -0.042 1.747 1.745 1.766 -0.099 -0.106 -0.105 0.006 0.007 0.006 0.008 0.007 29 6.819 1.860 -0.045 1.774 1.758 1.751 -0.106 -0.108 -0.100 0.007 0.008 0.006 0.008 0.007 30 6.789 1.861 -0.040 1.751 1.738 1.747 -0.098 -0.104 -0.098 0.006 0.007 0.006 0.008 0.006 31 6.806 1.860 -0.043 1.757 1.761 1.746 -0.101 -0.110 -0.099 0.007 0.008 0.005 0.008 0.007 32 6.784 1.862 -0.040 1.745 1.740 1.742 -0.098 -0.103 -0.095 0.006 0.008 0.006 0.007 0.006 33 6.793 1.859 -0.040 1.746 1.757 1.741 -0.099 -0.108 -0.097 0.006 0.008 0.005 0.007 0.006 34 6.787 1.881 -0.051 1.763 1.750 1.712 -0.106 -0.095 -0.101 0.007 0.007 0.006 0.007 0.007 35 6.809 1.860 -0.043 1.752 1.768 1.750 -0.101 -0.111 -0.100 0.007 0.008 0.005 0.008 0.007 36 6.785 1.883 -0.052 1.784 1.737 1.712 -0.106 -0.106 -0.103 0.007 0.007 0.007 0.007 0.007 49 6.818 1.855 -0.042 1.766 1.745 1.770 -0.104 -0.102 -0.105 0.007 0.008 0.006 0.008 0.007 50 6.817 1.855 -0.041 1.767 1.753 1.761 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 51 6.837 1.858 -0.046 1.781 1.760 1.768 -0.109 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.817 1.855 -0.041 1.770 1.749 1.763 -0.104 -0.103 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.810 1.854 -0.040 1.759 1.752 1.759 -0.101 -0.104 -0.102 0.007 0.007 0.006 0.007 0.006 54 6.806 1.855 -0.040 1.759 1.752 1.753 -0.101 -0.105 -0.100 0.007 0.007 0.006 0.007 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 6.808 1.857 -0.041 1.762 1.748 1.757 -0.102 -0.106 -0.101 0.007 0.007 0.006 0.007 0.007 57 6.808 1.855 -0.040 1.755 1.752 1.761 -0.101 -0.107 -0.101 0.006 0.007 0.006 0.008 0.007 58 6.851 1.860 -0.050 1.784 1.756 1.789 -0.112 -0.101 -0.113 0.007 0.009 0.006 0.009 0.007 59 6.815 1.856 -0.041 1.760 1.758 1.761 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 60 6.821 1.856 -0.043 1.761 1.763 1.765 -0.104 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 73 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 74 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 75 6.830 1.855 -0.043 1.770 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 1.770 1.766 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 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.830 1.854 -0.043 1.772 1.762 1.768 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.765 1.749 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 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 81 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 82 6.817 1.855 -0.041 1.765 1.748 1.769 -0.104 -0.102 -0.106 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 1.765 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 1.788 1.772 1.786 -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 1.786 -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 1.736 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 1.736 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 11.143 0.334 0.240 1.961 1.977 1.965 1.976 1.950 0.010 0.008 0.010 0.008 0.010 0.230 0.231 0.231 14 11.134 0.323 0.248 1.958 1.974 1.965 1.975 1.947 0.011 0.008 0.011 0.009 0.011 0.227 0.235 0.232 15 11.165 0.352 0.235 1.965 1.977 1.971 1.982 1.963 0.009 0.007 0.009 0.005 0.008 0.241 0.228 0.214 16 11.150 0.337 0.241 1.960 1.980 1.970 1.971 1.967 0.008 0.006 0.009 0.009 0.009 0.211 0.233 0.238 17 11.146 0.332 0.241 1.966 1.972 1.968 1.978 1.964 0.009 0.009 0.010 0.007 0.008 0.233 0.233 0.216 18 11.129 0.329 0.238 1.957 1.977 1.968 1.976 1.967 0.009 0.008 0.010 0.008 0.009 0.213 0.231 0.229 19 11.131 0.321 0.249 1.950 1.974 1.962 1.973 1.953 0.011 0.010 0.011 0.010 0.011 0.232 0.233 0.231 20 11.139 0.328 0.242 1.970 1.977 1.971 1.977 1.958 0.008 0.007 0.009 0.007 0.009 0.225 0.232 0.219 21 11.142 0.329 0.246 1.941 1.973 1.964 1.976 1.965 0.010 0.009 0.011 0.009 0.011 0.235 0.235 0.227 22 11.225 0.201 0.389 1.981 1.975 1.973 1.966 1.975 0.005 0.007 0.007 0.007 0.007 0.240 0.246 0.245 23 11.132 0.316 0.251 1.950 1.974 1.964 1.972 1.957 0.011 0.009 0.011 0.009 0.011 0.232 0.234 0.231 24 11.198 0.357 0.252 1.968 1.979 1.974 1.977 1.962 0.007 0.006 0.008 0.005 0.008 0.240 0.229 0.227 37 11.212 0.403 0.206 1.977 1.979 1.973 1.977 1.976 0.005 0.005 0.008 0.006 0.006 0.224 0.228 0.238 38 11.188 0.367 0.221 1.975 1.979 1.974 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.234 0.226 0.229 39 11.163 0.276 0.283 1.977 1.978 1.970 1.976 1.972 0.004 0.004 0.006 0.006 0.006 0.232 0.237 0.236 40 11.193 0.385 0.211 1.975 1.979 1.973 1.978 1.975 0.006 0.006 0.008 0.005 0.006 0.232 0.226 0.228 41 11.202 0.395 0.207 1.975 1.979 1.974 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.229 0.225 0.233 42 11.198 0.385 0.212 1.975 1.980 1.975 1.979 1.973 0.006 0.005 0.008 0.005 0.006 0.234 0.224 0.231 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 0.231 0.223 0.233 44 11.219 0.407 0.206 1.977 1.979 1.975 1.978 1.974 0.006 0.006 0.008 0.006 0.006 0.234 0.229 0.229 45 11.181 0.358 0.225 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.006 0.006 0.229 0.225 0.235 46 11.188 0.371 0.220 1.974 1.978 1.974 1.978 1.975 0.006 0.006 0.007 0.005 0.006 0.229 0.226 0.232 47 11.205 0.396 0.208 1.973 1.979 1.975 1.979 1.977 0.006 0.005 0.008 0.006 0.006 0.224 0.224 0.239 48 11.199 0.257 0.320 1.977 1.974 1.963 1.976 1.977 0.006 0.006 0.005 0.005 0.005 0.243 0.250 0.236 61 11.168 0.330 0.236 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.227 0.233 62 11.175 0.322 0.244 1.976 1.980 1.973 1.980 1.975 0.005 0.004 0.006 0.004 0.006 0.232 0.234 0.232 63 11.169 0.330 0.237 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 11.176 0.331 0.238 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 65 11.170 0.331 0.237 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 66 11.136 0.307 0.244 1.976 1.979 1.975 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.227 0.217 0.228 67 11.174 0.339 0.233 1.976 1.980 1.974 1.979 1.976 0.006 0.005 0.007 0.005 0.006 0.232 0.229 0.230 68 11.181 0.347 0.229 1.976 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.232 0.231 0.231 69 11.180 0.343 0.232 1.976 1.980 1.973 1.979 1.976 0.006 0.005 0.006 0.005 0.006 0.233 0.231 0.229 70 11.176 0.335 0.237 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.232 0.232 71 11.175 0.345 0.229 1.976 1.980 1.973 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.228 72 11.176 0.349 0.226 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.229 0.232 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 11.169 0.319 0.245 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.232 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 0.231 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 11.171 0.321 0.244 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 91 11.182 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.227 0.228 0.228 92 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 93 11.184 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 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 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 96 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 0.228 109 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 1.957 0.524 0.033 0.193 0.241 0.199 0.103 0.062 0.108 0.119 0.089 0.061 0.103 0.124 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1405 MB siesta: ============================== Begin CG move = 55 ============================== outcoor: Atomic coordinates (fractional): 0.47708033 0.41772280 0.37784793 1 1 O 0.48063528 0.92050368 0.37430251 1 2 O 0.98626121 0.16755922 0.37517882 1 3 O 1.01450790 0.66133446 0.37979384 1 4 O 0.64996108 0.16891701 0.37608775 1 5 O 0.65100185 0.67526267 0.38025504 1 6 O 0.81502446 0.42360606 0.38043375 1 7 O 0.81870294 0.91928636 0.37554590 1 8 O 0.14678941 0.44406718 0.37632765 1 9 O 0.14935487 0.91745015 0.37958764 1 10 O 0.31437795 0.17176500 0.37669978 1 11 O 0.32504184 0.66578613 0.38569687 1 12 O 0.64865205 0.33832243 0.36874289 2 13 Zn 0.65040409 0.83822625 0.36735177 2 14 Zn 0.97811273 0.33668657 0.36993896 2 15 Zn 0.98531782 0.83964236 0.36665366 2 16 Zn 0.31569362 0.33649493 0.36463074 2 17 Zn 0.31319576 0.82968589 0.36942745 2 18 Zn 0.48173854 0.08825834 0.36610692 2 19 Zn 0.48729043 0.58673750 0.36987244 2 20 Zn 0.15246258 0.07974403 0.36707983 2 21 Zn 0.02764906 0.56121294 0.34343734 2 22 Zn 0.81748441 0.08722698 0.36549928 2 23 Zn 0.80693238 0.58860890 0.37089021 2 24 Zn 0.65183838 0.33021993 0.32490506 1 25 O 0.65429379 0.82989193 0.32334417 1 26 O 0.98725942 0.34677211 0.32625244 1 27 O 0.98425120 0.82858438 0.32414057 1 28 O 0.31640223 0.32972133 0.32261948 1 29 O 0.31451154 0.82986003 0.32558609 1 30 O 0.48451851 0.08210004 0.32243957 1 31 O 0.48831432 0.58363773 0.32569141 1 32 O 0.14963046 0.08371359 0.32297319 1 33 O 0.15213809 0.58314219 0.31163791 1 34 O 0.82095524 0.08539851 0.32231680 1 35 O 0.83014764 0.58179168 0.32630795 1 36 O 0.81559265 0.41168713 0.30931814 2 37 Zn 0.81804319 0.91651834 0.30988909 2 38 Zn 0.15328745 0.40415503 0.30723776 2 39 Zn 0.15202833 0.91432773 0.30966518 2 40 Zn 0.48595610 0.41416534 0.31069386 2 41 Zn 0.48306032 0.91238301 0.31154923 2 42 Zn 0.65116184 0.16390092 0.30935634 2 43 Zn 0.65189724 0.66316042 0.30951092 2 44 Zn 0.31734020 0.16144845 0.30880730 2 45 Zn 0.33231433 0.67032155 0.30825934 2 46 Zn 0.98582759 0.17078319 0.30979567 2 47 Zn 0.96728071 0.67792807 0.30428957 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 0.17368297 0.58714009 0.38964546 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 -7.9976 D Electric field for dipole correction = 0.000000 -0.000000 0.002211 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117980.5133 -117980.6656 -117980.7462 0.0446 -5.0549 Dipole moment in unit cell = 0.0000 -0.0000 0.2002 D Electric field for dipole correction = -0.000000 0.000000 -0.000055 Ry/Bohr/e siesta: 2 -117987.6036 -117980.2022 -117980.2800 0.1925 -4.2797 Dipole moment in unit cell = -0.0000 0.0000 -7.5236 D Electric field for dipole correction = 0.000000 -0.000000 0.002080 Ry/Bohr/e siesta: 3 -117980.4949 -117980.6576 -117980.6862 0.0366 -5.1073 Dipole moment in unit cell = -0.0000 0.0000 -7.5640 D Electric field for dipole correction = 0.000000 -0.000000 0.002091 Ry/Bohr/e siesta: 4 -117980.4942 -117980.6566 -117980.7394 0.0365 -5.1034 Dipole moment in unit cell = -0.0000 0.0000 -7.3053 D Electric field for dipole correction = 0.000000 -0.000000 0.002019 Ry/Bohr/e siesta: 5 -117980.5052 -117980.6386 -117980.7203 0.0359 -5.1184 Dipole moment in unit cell = -0.0000 0.0000 -7.4661 D Electric field for dipole correction = 0.000000 -0.000000 0.002064 Ry/Bohr/e siesta: 6 -117980.4935 -117980.5933 -117980.6800 0.0501 -5.0931 Dipole moment in unit cell = -0.0000 0.0000 -7.4652 D Electric field for dipole correction = 0.000000 -0.000000 0.002063 Ry/Bohr/e siesta: 7 -117980.4935 -117980.5933 -117980.6750 0.0493 -5.0932 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: 8 -117980.4948 -117980.5284 -117980.6101 0.0147 -5.0841 Dipole moment in unit cell = -0.0000 0.0000 -7.5050 D Electric field for dipole correction = 0.000000 -0.000000 0.002074 Ry/Bohr/e siesta: 9 -117980.4947 -117980.5123 -117980.5936 0.0125 -5.0733 Dipole moment in unit cell = -0.0000 0.0000 -7.4747 D Electric field for dipole correction = 0.000000 -0.000000 0.002066 Ry/Bohr/e siesta: 10 -117980.4930 -117980.4991 -117980.5786 0.0092 -5.0774 Dipole moment in unit cell = -0.0000 0.0000 -7.4641 D Electric field for dipole correction = 0.000000 -0.000000 0.002063 Ry/Bohr/e siesta: 11 -117980.4922 -117980.4934 -117980.5728 0.0114 -5.0799 Dipole moment in unit cell = -0.0000 0.0000 -7.4526 D Electric field for dipole correction = 0.000000 -0.000000 0.002060 Ry/Bohr/e siesta: 12 -117980.4905 -117980.4868 -117980.5664 0.0042 -5.0855 Dipole moment in unit cell = -0.0000 0.0000 -7.4402 D Electric field for dipole correction = 0.000000 -0.000000 0.002056 Ry/Bohr/e siesta: 13 -117980.4901 -117980.4855 -117980.5658 0.0065 -5.0877 Dipole moment in unit cell = -0.0000 0.0000 -7.4603 D Electric field for dipole correction = 0.000000 -0.000000 0.002062 Ry/Bohr/e siesta: 14 -117980.4899 -117980.4851 -117980.5657 0.0042 -5.0868 Dipole moment in unit cell = -0.0000 0.0000 -7.4958 D Electric field for dipole correction = 0.000000 -0.000000 0.002072 Ry/Bohr/e siesta: 15 -117980.4895 -117980.4843 -117980.5647 0.0044 -5.0862 Dipole moment in unit cell = -0.0000 0.0000 -7.5195 D Electric field for dipole correction = 0.000000 -0.000000 0.002078 Ry/Bohr/e siesta: 16 -117980.4891 -117980.4843 -117980.5645 0.0022 -5.0875 Dipole moment in unit cell = -0.0000 0.0000 -7.5181 D Electric field for dipole correction = 0.000000 -0.000000 0.002078 Ry/Bohr/e siesta: 17 -117980.4890 -117980.4841 -117980.5643 0.0023 -5.0875 Dipole moment in unit cell = -0.0000 0.0000 -7.5227 D Electric field for dipole correction = 0.000000 -0.000000 0.002079 Ry/Bohr/e siesta: 18 -117980.4889 -117980.4853 -117980.5655 0.0017 -5.0889 Dipole moment in unit cell = -0.0000 0.0000 -7.5190 D Electric field for dipole correction = 0.000000 -0.000000 0.002078 Ry/Bohr/e siesta: 19 -117980.4887 -117980.4851 -117980.5654 0.0014 -5.0899 Dipole moment in unit cell = -0.0000 0.0000 -7.5131 D Electric field for dipole correction = 0.000000 -0.000000 0.002077 Ry/Bohr/e siesta: 20 -117980.4888 -117980.4858 -117980.5661 0.0010 -5.0910 Dipole moment in unit cell = -0.0000 0.0000 -7.5124 D Electric field for dipole correction = 0.000000 -0.000000 0.002076 Ry/Bohr/e siesta: 21 -117980.4887 -117980.4861 -117980.5666 0.0008 -5.0912 Dipole moment in unit cell = -0.0000 0.0000 -7.5075 D Electric field for dipole correction = 0.000000 -0.000000 0.002075 Ry/Bohr/e siesta: 22 -117980.4887 -117980.4876 -117980.5681 0.0007 -5.0915 Dipole moment in unit cell = -0.0000 0.0000 -7.5088 D Electric field for dipole correction = 0.000000 -0.000000 0.002075 Ry/Bohr/e siesta: 23 -117980.4887 -117980.4875 -117980.5681 0.0007 -5.0912 Dipole moment in unit cell = -0.0000 0.0000 -7.5086 D Electric field for dipole correction = 0.000000 -0.000000 0.002075 Ry/Bohr/e siesta: 24 -117980.4887 -117980.4873 -117980.5679 0.0007 -5.0910 Dipole moment in unit cell = -0.0000 0.0000 -7.5076 D Electric field for dipole correction = 0.000000 -0.000000 0.002075 Ry/Bohr/e siesta: 25 -117980.4887 -117980.4873 -117980.5678 0.0006 -5.0908 Dipole moment in unit cell = -0.0000 0.0000 -7.5047 D Electric field for dipole correction = 0.000000 -0.000000 0.002074 Ry/Bohr/e siesta: 26 -117980.4888 -117980.4875 -117980.5680 0.0005 -5.0906 Dipole moment in unit cell = -0.0000 0.0000 -7.5066 D Electric field for dipole correction = 0.000000 -0.000000 0.002075 Ry/Bohr/e siesta: E_KS(eV) = -117980.4875 siesta: Atomic forces (eV/Ang): 1 0.090213 0.192878 -0.016585 2 0.001023 -0.140480 -0.031739 3 -0.002343 0.342727 0.058032 4 0.161330 -0.309117 -0.207490 5 0.114669 -0.033280 -0.060826 6 -0.431612 0.193022 0.064579 7 0.151931 -0.145578 -0.154353 8 -0.080346 0.173659 0.058462 9 0.270973 -0.067927 -0.099107 10 0.191710 -0.179826 -0.077995 11 -0.014350 0.069068 -0.219331 12 -0.745940 -0.116209 0.372715 13 0.174606 -0.021869 0.151824 14 -0.056850 -0.027087 0.042820 15 -0.151106 -0.183279 0.192361 16 0.238867 -0.427515 0.282169 17 0.012389 0.136447 0.422496 18 0.035208 0.186619 0.043520 19 0.027650 0.038554 0.019543 20 0.273907 -0.105231 -0.187291 21 -0.070754 -0.017763 0.181430 22 0.937028 -1.110188 0.711105 23 -0.078354 -0.039912 0.260550 24 -0.017252 -0.249410 0.751719 25 0.066193 0.181215 -0.321279 26 -0.085159 -0.208681 0.006255 27 -0.210003 -0.271798 -0.191140 28 0.073181 0.208881 -0.088184 29 0.238872 -0.048623 0.016900 30 0.061278 -0.130851 -0.049799 31 -0.015424 -0.044994 0.058998 32 -0.017507 -0.113113 -0.158885 33 0.025271 -0.233637 0.026500 34 -0.533296 0.200940 0.854605 35 -0.099137 -0.063764 -0.081111 36 -0.212824 -0.109187 -0.271807 37 -0.083730 0.022261 0.201022 38 -0.003058 0.159308 -0.107167 39 0.119881 0.109618 0.176474 40 -0.093524 -0.109755 0.032214 41 -0.081333 0.011208 -0.027279 42 0.104831 0.010466 -0.309191 43 -0.048415 0.144133 -0.219158 44 -0.041346 0.053973 -0.005678 45 0.084496 0.242129 -0.082526 46 -0.569039 -0.085937 0.092825 47 -0.047446 0.371866 -0.105037 48 0.177439 0.871077 0.390042 49 0.026517 0.134893 0.554324 50 0.104299 -0.127030 0.405030 51 -0.093617 -0.337082 -0.924069 52 -0.058764 -0.089441 0.449344 53 0.060413 0.069710 0.675928 54 -0.042998 -0.102805 0.698774 55 0.041717 0.077867 0.533880 56 0.195874 -0.155170 0.920730 57 0.018583 0.201523 0.696021 58 -0.295894 0.119717 -1.807182 59 -0.056819 0.016514 0.431533 60 0.286081 0.156776 0.137271 61 -0.054169 0.056059 0.133903 62 -0.177713 -0.058803 -0.260524 63 0.030253 -0.033877 0.156123 64 -0.097657 -0.034252 -0.016379 65 0.034864 0.065248 0.085879 66 0.255541 -0.059982 0.426345 67 0.058910 -0.070674 -0.091838 68 0.127008 -0.003847 -0.083196 69 0.092472 -0.124701 -0.221160 70 -0.005665 0.262103 -0.289441 71 -0.144788 -0.146094 -0.085254 72 -0.105929 0.135717 0.004573 73 0.016951 -0.002695 -0.048333 74 0.022793 0.006784 0.048970 75 0.001973 0.009949 -0.073553 76 0.024436 0.010078 -0.035625 77 -0.014157 -0.005346 -0.038115 78 -0.042370 0.023933 0.042084 79 0.000147 0.016583 -0.014207 80 -0.026347 -0.003617 -0.027047 81 -0.023532 0.028516 0.013632 82 0.005517 -0.032044 0.050156 83 0.026737 0.024587 0.015954 84 0.022843 -0.029371 0.014477 85 0.000416 0.026784 0.096308 86 0.005749 0.046998 0.034195 87 0.009485 0.036478 0.111016 88 0.020239 0.055540 0.103256 89 -0.011943 0.021058 0.114769 90 -0.028859 0.047565 0.079297 91 0.013118 -0.040674 -0.102797 92 0.024217 -0.010186 -0.110802 93 -0.004988 -0.042426 -0.127145 94 -0.013427 -0.004899 -0.107666 95 -0.009124 -0.022118 -0.101405 96 -0.011535 -0.001699 -0.084275 97 -0.003051 0.023152 0.148451 98 -0.003824 0.016231 0.157966 99 0.000112 0.025635 0.154872 100 -0.001106 0.019866 0.169369 101 0.003567 0.024247 0.150373 102 0.006588 0.018404 0.160652 103 0.004141 -0.012156 0.020241 104 0.005107 -0.021640 0.016931 105 -0.000043 -0.015622 0.010905 106 0.001065 -0.021143 0.007235 107 -0.003614 -0.011218 0.020186 108 -0.004993 -0.019493 0.014792 109 -0.000711 -0.171001 -0.165451 110 -0.000175 -0.171006 -0.170343 111 0.002563 -0.169184 -0.167753 112 0.004001 -0.168601 -0.174710 113 -0.002994 -0.167546 -0.168163 114 -0.004836 -0.169980 -0.175959 115 -0.000427 0.065795 -0.204308 116 -0.000084 0.074686 -0.206313 117 -0.003566 0.066081 -0.201699 118 -0.003910 0.071083 -0.203597 119 0.003641 0.063508 -0.202197 120 0.002133 0.072929 -0.200363 121 0.000034 0.067709 -0.343232 122 -0.000056 0.065929 -0.339265 123 0.000721 0.068910 -0.336799 124 0.001350 0.066794 -0.335156 125 -0.000788 0.067790 -0.350399 126 -0.001034 0.064230 -0.349861 127 -0.000003 -0.030001 -0.205234 128 -0.000028 -0.030739 -0.207425 129 0.000092 -0.030608 -0.210141 130 0.000174 -0.030972 -0.209664 131 -0.000075 -0.028577 -0.196900 132 -0.000218 -0.029019 -0.195801 133 -0.451682 0.542400 -0.956243 ---------------------------------------- Tot -0.402272 -0.375945 -0.665047 ---------------------------------------- Max 1.807182 Res 0.233062 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.110188 constrained Stress-tensor-Voigt (kbar): -18.66 -17.78 -9.71 0.30 0.02 0.46 (Free)E + p*V (eV/cell) -117929.6690 Target enthalpy (eV/cell) -117980.5681 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 1.851 -0.028 1.629 1.899 1.670 -0.077 -0.140 -0.079 0.006 0.006 0.004 0.006 0.006 2 6.743 1.845 -0.026 1.636 1.891 1.657 -0.077 -0.134 -0.078 0.006 0.006 0.003 0.006 0.007 3 6.745 1.845 -0.026 1.664 1.907 1.616 -0.075 -0.138 -0.076 0.006 0.006 0.003 0.006 0.007 4 6.734 1.825 -0.021 1.732 1.706 1.729 -0.089 -0.082 -0.092 0.007 0.005 0.004 0.006 0.005 5 6.725 1.850 -0.025 1.635 1.900 1.620 -0.075 -0.135 -0.073 0.007 0.006 0.004 0.006 0.006 6 6.769 1.851 -0.030 1.629 1.910 1.669 -0.077 -0.139 -0.074 0.006 0.006 0.004 0.006 0.006 7 6.760 1.848 -0.028 1.625 1.921 1.661 -0.071 -0.145 -0.080 0.006 0.006 0.004 0.006 0.006 8 6.749 1.848 -0.027 1.648 1.908 1.633 -0.079 -0.137 -0.072 0.007 0.006 0.004 0.006 0.006 9 6.765 1.817 -0.022 1.739 1.747 1.732 -0.099 -0.088 -0.087 0.004 0.007 0.003 0.004 0.008 10 6.756 1.856 -0.030 1.670 1.900 1.624 -0.078 -0.140 -0.075 0.006 0.006 0.004 0.006 0.006 11 6.728 1.855 -0.027 1.647 1.889 1.619 -0.074 -0.134 -0.075 0.006 0.006 0.004 0.006 0.007 12 6.782 1.804 -0.015 1.717 1.772 1.738 -0.084 -0.085 -0.092 0.009 0.004 0.004 0.004 0.005 25 6.790 1.861 -0.040 1.748 1.746 1.744 -0.099 -0.106 -0.096 0.006 0.008 0.006 0.007 0.006 26 6.795 1.859 -0.040 1.738 1.766 1.744 -0.098 -0.109 -0.098 0.006 0.007 0.005 0.008 0.006 27 6.795 1.872 -0.046 1.756 1.744 1.744 -0.109 -0.106 -0.096 0.007 0.008 0.007 0.007 0.006 28 6.803 1.860 -0.043 1.748 1.746 1.767 -0.099 -0.106 -0.105 0.006 0.007 0.006 0.008 0.007 29 6.821 1.860 -0.045 1.773 1.760 1.753 -0.106 -0.109 -0.100 0.007 0.008 0.006 0.008 0.007 30 6.790 1.861 -0.041 1.751 1.739 1.746 -0.098 -0.104 -0.098 0.006 0.007 0.006 0.008 0.006 31 6.807 1.860 -0.043 1.758 1.762 1.747 -0.101 -0.110 -0.099 0.007 0.008 0.005 0.008 0.007 32 6.784 1.862 -0.040 1.745 1.741 1.739 -0.098 -0.103 -0.094 0.006 0.007 0.006 0.007 0.006 33 6.794 1.859 -0.041 1.747 1.758 1.741 -0.099 -0.108 -0.097 0.006 0.008 0.005 0.007 0.006 34 6.783 1.878 -0.050 1.756 1.764 1.704 -0.104 -0.099 -0.100 0.007 0.007 0.006 0.006 0.007 35 6.811 1.860 -0.043 1.752 1.768 1.751 -0.101 -0.111 -0.100 0.007 0.008 0.005 0.008 0.007 36 6.793 1.886 -0.055 1.792 1.743 1.712 -0.109 -0.109 -0.104 0.008 0.007 0.008 0.008 0.007 49 6.818 1.855 -0.042 1.767 1.744 1.771 -0.104 -0.102 -0.105 0.007 0.008 0.006 0.008 0.007 50 6.818 1.855 -0.041 1.767 1.753 1.762 -0.105 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 51 6.836 1.858 -0.046 1.781 1.760 1.768 -0.109 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.817 1.854 -0.041 1.769 1.749 1.763 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.811 1.854 -0.040 1.760 1.752 1.760 -0.102 -0.104 -0.102 0.007 0.007 0.006 0.007 0.006 54 6.805 1.855 -0.039 1.758 1.752 1.752 -0.101 -0.105 -0.100 0.007 0.007 0.006 0.007 0.006 55 6.812 1.856 -0.041 1.756 1.758 1.760 -0.101 -0.108 -0.101 0.007 0.008 0.006 0.008 0.007 56 6.808 1.857 -0.041 1.762 1.747 1.758 -0.102 -0.106 -0.101 0.007 0.007 0.006 0.007 0.007 57 6.808 1.855 -0.040 1.755 1.752 1.762 -0.101 -0.107 -0.101 0.006 0.007 0.006 0.008 0.007 58 6.854 1.861 -0.051 1.786 1.755 1.791 -0.113 -0.100 -0.113 0.007 0.009 0.006 0.009 0.007 59 6.816 1.856 -0.041 1.760 1.758 1.761 -0.103 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 60 6.820 1.856 -0.043 1.760 1.763 1.764 -0.103 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 73 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 74 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 75 6.830 1.855 -0.043 1.770 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 1.770 1.765 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 1.854 -0.043 1.772 1.762 1.768 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.765 1.749 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 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 81 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 82 6.817 1.855 -0.041 1.765 1.747 1.769 -0.104 -0.102 -0.106 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 1.765 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 1.788 1.772 1.786 -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 1.786 -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 1.736 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 1.736 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 11.143 0.335 0.239 1.961 1.977 1.966 1.977 1.950 0.010 0.008 0.010 0.008 0.010 0.230 0.231 0.231 14 11.131 0.320 0.249 1.958 1.974 1.965 1.975 1.947 0.011 0.008 0.011 0.009 0.011 0.227 0.235 0.232 15 11.165 0.351 0.236 1.965 1.977 1.971 1.982 1.963 0.009 0.007 0.008 0.005 0.008 0.241 0.227 0.215 16 11.149 0.336 0.241 1.960 1.980 1.970 1.971 1.967 0.008 0.007 0.010 0.009 0.009 0.213 0.233 0.238 17 11.144 0.329 0.242 1.966 1.972 1.968 1.978 1.964 0.009 0.009 0.010 0.007 0.008 0.233 0.233 0.216 18 11.128 0.329 0.239 1.957 1.977 1.968 1.976 1.967 0.009 0.008 0.010 0.008 0.009 0.213 0.230 0.228 19 11.130 0.320 0.250 1.950 1.974 1.962 1.973 1.952 0.011 0.010 0.011 0.010 0.011 0.232 0.233 0.231 20 11.137 0.323 0.245 1.970 1.976 1.971 1.977 1.957 0.008 0.007 0.009 0.007 0.009 0.225 0.232 0.219 21 11.140 0.327 0.247 1.940 1.973 1.964 1.976 1.964 0.010 0.009 0.011 0.009 0.011 0.236 0.234 0.227 22 11.220 0.178 0.396 1.981 1.976 1.976 1.968 1.974 0.005 0.007 0.006 0.007 0.007 0.242 0.251 0.247 23 11.131 0.315 0.251 1.950 1.974 1.964 1.972 1.957 0.011 0.009 0.011 0.009 0.011 0.232 0.234 0.231 24 11.200 0.355 0.257 1.968 1.979 1.974 1.976 1.962 0.007 0.006 0.008 0.005 0.008 0.240 0.227 0.228 37 11.212 0.399 0.209 1.977 1.980 1.973 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.223 0.229 0.239 38 11.186 0.363 0.223 1.975 1.979 1.974 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.235 0.226 0.229 39 11.163 0.277 0.281 1.977 1.978 1.970 1.976 1.972 0.004 0.004 0.006 0.006 0.006 0.234 0.236 0.236 40 11.192 0.383 0.213 1.974 1.979 1.973 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.232 0.226 0.229 41 11.202 0.394 0.207 1.975 1.979 1.974 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.229 0.225 0.233 42 11.198 0.385 0.212 1.975 1.980 1.975 1.979 1.973 0.006 0.005 0.007 0.005 0.006 0.234 0.223 0.231 43 11.184 0.367 0.220 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.231 0.223 0.233 44 11.220 0.407 0.207 1.977 1.979 1.975 1.978 1.974 0.006 0.006 0.008 0.006 0.006 0.235 0.230 0.227 45 11.178 0.353 0.228 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.006 0.006 0.230 0.225 0.235 46 11.190 0.375 0.218 1.973 1.978 1.974 1.978 1.975 0.006 0.006 0.007 0.005 0.006 0.229 0.226 0.233 47 11.206 0.397 0.208 1.973 1.979 1.975 1.979 1.978 0.006 0.005 0.008 0.006 0.006 0.223 0.224 0.239 48 11.198 0.255 0.323 1.977 1.974 1.962 1.976 1.977 0.006 0.005 0.005 0.005 0.004 0.244 0.249 0.236 61 11.168 0.330 0.236 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.227 0.233 62 11.174 0.321 0.245 1.976 1.980 1.973 1.980 1.975 0.005 0.004 0.006 0.004 0.006 0.232 0.234 0.232 63 11.170 0.330 0.237 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 11.176 0.332 0.238 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 65 11.170 0.331 0.237 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 66 11.136 0.308 0.244 1.976 1.979 1.975 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.227 0.217 0.227 67 11.173 0.338 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 68 11.181 0.348 0.229 1.976 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.232 0.230 0.231 69 11.180 0.342 0.232 1.976 1.980 1.973 1.979 1.976 0.006 0.005 0.006 0.005 0.006 0.233 0.232 0.229 70 11.175 0.334 0.238 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.232 0.232 71 11.175 0.345 0.229 1.976 1.980 1.973 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.228 72 11.176 0.349 0.226 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.229 0.232 85 11.171 0.321 0.244 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 11.169 0.319 0.246 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.232 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 0.005 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 11.171 0.321 0.244 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 91 11.182 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.227 0.228 0.228 92 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 93 11.184 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 94 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 95 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 96 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 0.228 109 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 1.962 0.521 0.033 0.190 0.244 0.196 0.104 0.059 0.111 0.122 0.091 0.058 0.107 0.126 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1409 MB siesta: ============================== Begin CG move = 56 ============================== outcoor: Atomic coordinates (fractional): 0.47748738 0.41792015 0.37797339 1 1 O 0.48052666 0.92026293 0.37446349 1 2 O 0.98626774 0.16769813 0.37525333 1 3 O 1.01482092 0.66114719 0.37989542 1 4 O 0.65001332 0.16911052 0.37606700 1 5 O 0.65142090 0.67510634 0.38028345 1 6 O 0.81515210 0.42345001 0.38030154 1 7 O 0.81889977 0.91943628 0.37561614 1 8 O 0.14694613 0.44398242 0.37671933 1 9 O 0.14992206 0.91733184 0.37968777 1 10 O 0.31467291 0.17163705 0.37674439 1 11 O 0.32327813 0.66504366 0.38552873 1 12 O 0.64869191 0.33847585 0.36868050 2 13 Zn 0.65039449 0.83835452 0.36733691 2 14 Zn 0.97867229 0.33667801 0.36987435 2 15 Zn 0.98588884 0.83980257 0.36683880 2 16 Zn 0.31583096 0.33663748 0.36491131 2 17 Zn 0.31344809 0.82961430 0.36943879 2 18 Zn 0.48200256 0.08801275 0.36615550 2 19 Zn 0.48749654 0.58680030 0.36982655 2 20 Zn 0.15244759 0.07992773 0.36710438 2 21 Zn 0.03528794 0.56342593 0.34386135 2 22 Zn 0.81751253 0.08738679 0.36556007 2 23 Zn 0.80802582 0.58858401 0.37073795 2 24 Zn 0.65185211 0.33024924 0.32486744 1 25 O 0.65399054 0.82982807 0.32337344 1 26 O 0.98726222 0.34618391 0.32622438 1 27 O 0.98460603 0.82842565 0.32428342 1 28 O 0.31628690 0.33020219 0.32283611 1 29 O 0.31467167 0.82952092 0.32560787 1 30 O 0.48439003 0.08199380 0.32243116 1 31 O 0.48802531 0.58355681 0.32570237 1 32 O 0.14953847 0.08356389 0.32298501 1 33 O 0.15240440 0.58297669 0.31154003 1 34 O 0.82105739 0.08536145 0.32230888 1 35 O 0.82912380 0.58190869 0.32628930 1 36 O 0.81564408 0.41205872 0.30941326 2 37 Zn 0.81813793 0.91617768 0.30997066 2 38 Zn 0.15323028 0.40395664 0.30722942 2 39 Zn 0.15198107 0.91418526 0.30965957 2 40 Zn 0.48581607 0.41420903 0.31075717 2 41 Zn 0.48306128 0.91237732 0.31142731 2 42 Zn 0.65116441 0.16390303 0.30933370 2 43 Zn 0.65192564 0.66304924 0.30952431 2 44 Zn 0.31734536 0.16196833 0.30886295 2 45 Zn 0.33255259 0.67039948 0.30815197 2 46 Zn 0.98574768 0.17081995 0.30981447 2 47 Zn 0.96770797 0.67700124 0.30456727 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 0.17322413 0.58706978 0.39043766 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 -6.7588 D Electric field for dipole correction = 0.000000 -0.000000 0.001868 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117980.5638 -117980.3575 -117980.4381 0.0436 -5.0994 Dipole moment in unit cell = -0.0000 0.0000 -34.9085 D Electric field for dipole correction = 0.000000 -0.000000 0.009649 Ry/Bohr/e siesta: 2 -118123.4191 -117976.7461 -117976.8334 2.8764 -2.4152 Dipole moment in unit cell = -0.0000 0.0000 -7.0529 D Electric field for dipole correction = 0.000000 -0.000000 0.001949 Ry/Bohr/e siesta: 3 -117980.5220 -117980.3476 -117980.4163 0.0292 -5.0810 Dipole moment in unit cell = -0.0000 0.0000 -7.1794 D Electric field for dipole correction = 0.000000 -0.000000 0.001984 Ry/Bohr/e siesta: 4 -117980.5176 -117980.3443 -117980.4295 0.0288 -5.0708 Dipole moment in unit cell = -0.0000 0.0000 -7.2959 D Electric field for dipole correction = 0.000000 -0.000000 0.002017 Ry/Bohr/e siesta: 5 -117980.5172 -117980.3437 -117980.4262 0.0278 -5.0612 Dipole moment in unit cell = -0.0000 0.0000 -7.3273 D Electric field for dipole correction = 0.000000 -0.000000 0.002025 Ry/Bohr/e siesta: 6 -117980.5163 -117980.3518 -117980.4319 0.0259 -5.0627 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: 7 -117980.5141 -117980.3837 -117980.4633 0.0228 -5.0830 Dipole moment in unit cell = -0.0000 0.0000 -7.4019 D Electric field for dipole correction = 0.000000 -0.000000 0.002046 Ry/Bohr/e siesta: 8 -117980.5145 -117980.4324 -117980.5143 0.0140 -5.0885 Dipole moment in unit cell = -0.0000 0.0000 -7.4484 D Electric field for dipole correction = 0.000000 -0.000000 0.002059 Ry/Bohr/e siesta: 9 -117980.5144 -117980.4452 -117980.5252 0.0134 -5.0852 Dipole moment in unit cell = -0.0000 0.0000 -7.4465 D Electric field for dipole correction = 0.000000 -0.000000 0.002058 Ry/Bohr/e siesta: 10 -117980.5132 -117980.4524 -117980.5320 0.0062 -5.0836 Dipole moment in unit cell = -0.0000 0.0000 -7.4344 D Electric field for dipole correction = 0.000000 -0.000000 0.002055 Ry/Bohr/e siesta: 11 -117980.5120 -117980.4650 -117980.5449 0.0081 -5.0816 Dipole moment in unit cell = -0.0000 0.0000 -7.4237 D Electric field for dipole correction = 0.000000 -0.000000 0.002052 Ry/Bohr/e siesta: 12 -117980.5114 -117980.4756 -117980.5563 0.0032 -5.0772 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: 13 -117980.5114 -117980.4775 -117980.5582 0.0038 -5.0762 Dipole moment in unit cell = -0.0000 0.0000 -7.3947 D Electric field for dipole correction = 0.000000 -0.000000 0.002044 Ry/Bohr/e siesta: 14 -117980.5116 -117980.4840 -117980.5646 0.0026 -5.0769 Dipole moment in unit cell = -0.0000 0.0000 -7.3824 D Electric field for dipole correction = 0.000000 -0.000000 0.002040 Ry/Bohr/e siesta: 15 -117980.5117 -117980.4883 -117980.5688 0.0023 -5.0761 Dipole moment in unit cell = -0.0000 0.0000 -7.3733 D Electric field for dipole correction = 0.000000 -0.000000 0.002038 Ry/Bohr/e siesta: 16 -117980.5117 -117980.4923 -117980.5728 0.0020 -5.0755 Dipole moment in unit cell = -0.0000 0.0000 -7.3595 D Electric field for dipole correction = 0.000000 -0.000000 0.002034 Ry/Bohr/e siesta: 17 -117980.5117 -117980.4980 -117980.5785 0.0015 -5.0754 Dipole moment in unit cell = -0.0000 0.0000 -7.3607 D Electric field for dipole correction = 0.000000 -0.000000 0.002035 Ry/Bohr/e siesta: 18 -117980.5117 -117980.4999 -117980.5805 0.0013 -5.0747 Dipole moment in unit cell = -0.0000 0.0000 -7.3609 D Electric field for dipole correction = 0.000000 -0.000000 0.002035 Ry/Bohr/e siesta: 19 -117980.5117 -117980.5021 -117980.5826 0.0012 -5.0747 Dipole moment in unit cell = -0.0000 0.0000 -7.3642 D Electric field for dipole correction = 0.000000 -0.000000 0.002035 Ry/Bohr/e siesta: 20 -117980.5117 -117980.5028 -117980.5834 0.0012 -5.0743 Dipole moment in unit cell = -0.0000 0.0000 -7.3669 D Electric field for dipole correction = 0.000000 -0.000000 0.002036 Ry/Bohr/e siesta: 21 -117980.5117 -117980.5039 -117980.5844 0.0006 -5.0737 Dipole moment in unit cell = -0.0000 0.0000 -7.3656 D Electric field for dipole correction = 0.000000 -0.000000 0.002036 Ry/Bohr/e siesta: 22 -117980.5117 -117980.5050 -117980.5855 0.0006 -5.0739 Dipole moment in unit cell = -0.0000 0.0000 -7.3656 D Electric field for dipole correction = 0.000000 -0.000000 0.002036 Ry/Bohr/e siesta: 23 -117980.5117 -117980.5056 -117980.5861 0.0005 -5.0739 Dipole moment in unit cell = -0.0000 0.0000 -7.3657 D Electric field for dipole correction = 0.000000 -0.000000 0.002036 Ry/Bohr/e siesta: 24 -117980.5117 -117980.5069 -117980.5874 0.0005 -5.0739 Dipole moment in unit cell = -0.0000 0.0000 -7.3667 D Electric field for dipole correction = 0.000000 -0.000000 0.002036 Ry/Bohr/e siesta: E_KS(eV) = -117980.5080 siesta: Atomic forces (eV/Ang): 1 0.076168 0.196222 -0.026207 2 0.035729 -0.113794 -0.035237 3 0.013622 0.320597 0.076047 4 0.146582 -0.285576 -0.125349 5 0.105006 -0.041291 -0.053028 6 -0.406166 0.177238 0.037620 7 0.174970 -0.142068 -0.118867 8 -0.088389 0.140332 0.046116 9 0.282008 0.022069 -0.081205 10 0.164938 -0.130218 -0.070816 11 -0.025851 0.072841 -0.214089 12 -0.550914 -0.065738 0.345150 13 0.186493 -0.041713 0.122175 14 -0.030878 -0.076672 0.055478 15 -0.163082 -0.148562 0.192206 16 0.141340 -0.387533 0.304841 17 0.029063 0.119542 0.454215 18 0.034924 0.174192 0.032799 19 0.017330 0.071004 0.004856 20 0.250246 -0.083902 -0.138623 21 -0.051874 -0.074171 0.176812 22 0.723823 -1.119904 0.867661 23 -0.072319 -0.071895 0.217859 24 -0.141981 -0.253585 0.570944 25 0.048515 0.167097 -0.314334 26 -0.075396 -0.183492 0.005197 27 -0.177204 -0.245297 -0.193657 28 0.060256 0.177463 -0.104380 29 0.232067 -0.077493 0.019086 30 0.049372 -0.096600 -0.066053 31 -0.007414 -0.034996 0.065231 32 -0.024843 -0.097839 -0.159612 33 0.059030 -0.224451 0.026131 34 -0.412463 0.211939 0.752660 35 -0.126986 -0.090532 -0.064745 36 0.031406 -0.110070 -0.183883 37 -0.044124 -0.008887 0.168539 38 -0.002803 0.127682 -0.111882 39 0.096409 0.065576 0.164238 40 -0.076443 -0.099789 0.046446 41 -0.066732 0.007755 -0.033596 42 0.087816 0.009692 -0.244693 43 -0.047355 0.131616 -0.199772 44 -0.031064 0.049949 -0.005073 45 0.075197 0.150649 -0.058598 46 -0.503994 -0.077585 0.057888 47 -0.030215 0.368143 -0.117131 48 0.087368 0.792205 0.258051 49 0.028679 0.128999 0.567722 50 0.101903 -0.126411 0.431902 51 -0.085154 -0.332592 -0.909416 52 -0.051359 -0.091628 0.453017 53 0.049757 0.068698 0.690949 54 -0.047190 -0.105656 0.687488 55 0.036506 0.073825 0.529414 56 0.177851 -0.148664 0.911912 57 0.022648 0.198387 0.689784 58 -0.299970 0.135999 -1.590367 59 -0.056217 0.024543 0.451803 60 0.280890 0.156022 0.121124 61 -0.049887 0.053900 0.139690 62 -0.167217 -0.054945 -0.240801 63 0.030781 -0.026301 0.155383 64 -0.081629 -0.039091 -0.019257 65 0.030012 0.067723 0.090556 66 0.232996 -0.052853 0.409869 67 0.064357 -0.070904 -0.098315 68 0.119933 0.001901 -0.091608 69 0.077203 -0.124924 -0.215603 70 -0.013279 0.242679 -0.274415 71 -0.135550 -0.139543 -0.077908 72 -0.092981 0.127249 0.004388 73 0.016030 -0.002594 -0.049829 74 0.021598 0.007254 0.042168 75 0.001177 0.008576 -0.071322 76 0.021700 0.010965 -0.034912 77 -0.012438 -0.005961 -0.038235 78 -0.038375 0.023170 0.041864 79 -0.000418 0.016413 -0.013665 80 -0.025234 -0.004445 -0.022704 81 -0.021169 0.028144 0.011587 82 0.006831 -0.030340 0.046363 83 0.024938 0.023411 0.013605 84 0.020405 -0.027837 0.014072 85 -0.000280 0.027668 0.097281 86 0.003569 0.046774 0.037747 87 0.008760 0.037152 0.110599 88 0.019844 0.053901 0.100791 89 -0.010566 0.022315 0.114660 90 -0.026373 0.046367 0.080805 91 0.012026 -0.040812 -0.103325 92 0.021636 -0.010184 -0.111279 93 -0.004919 -0.040921 -0.125013 94 -0.012397 -0.005138 -0.106990 95 -0.008082 -0.022567 -0.101271 96 -0.009973 -0.001946 -0.086033 97 -0.002905 0.023029 0.149103 98 -0.003740 0.016679 0.158558 99 0.000237 0.025434 0.154943 100 -0.000652 0.019970 0.168885 101 0.003244 0.023946 0.150640 102 0.006052 0.018722 0.160455 103 0.004080 -0.012400 0.019644 104 0.004923 -0.021521 0.016822 105 -0.000278 -0.015554 0.011038 106 0.000749 -0.021014 0.007963 107 -0.003332 -0.011184 0.020109 108 -0.004483 -0.019415 0.015174 109 -0.000533 -0.170817 -0.165760 110 0.000114 -0.171005 -0.170406 111 0.002311 -0.169117 -0.167924 112 0.003598 -0.168646 -0.174726 113 -0.002896 -0.167612 -0.168257 114 -0.004702 -0.170113 -0.175564 115 -0.000636 0.065964 -0.204201 116 -0.000291 0.074366 -0.206199 117 -0.003263 0.066277 -0.201650 118 -0.003576 0.070791 -0.203684 119 0.003552 0.063685 -0.202344 120 0.002021 0.072733 -0.200813 121 -0.000031 0.067651 -0.342939 122 -0.000137 0.066051 -0.339008 123 0.000701 0.068826 -0.336573 124 0.001320 0.066882 -0.334985 125 -0.000714 0.067737 -0.350115 126 -0.000913 0.064314 -0.349621 127 -0.000009 -0.030037 -0.205390 128 -0.000040 -0.030753 -0.207591 129 0.000088 -0.030669 -0.210300 130 0.000169 -0.031010 -0.209831 131 -0.000065 -0.028623 -0.197056 132 -0.000201 -0.029041 -0.195973 133 -0.510101 0.380682 -0.990747 ---------------------------------------- Tot -0.277782 -0.678861 -0.466632 ---------------------------------------- Max 1.590367 Res 0.218967 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.119904 constrained Stress-tensor-Voigt (kbar): -18.54 -17.62 -9.46 0.22 -0.01 0.45 (Free)E + p*V (eV/cell) -117930.2816 Target enthalpy (eV/cell) -117980.5885 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 1.852 -0.029 1.629 1.901 1.669 -0.077 -0.141 -0.079 0.006 0.006 0.004 0.006 0.006 2 6.743 1.845 -0.026 1.637 1.892 1.656 -0.077 -0.134 -0.078 0.006 0.006 0.003 0.006 0.007 3 6.746 1.845 -0.026 1.663 1.908 1.617 -0.075 -0.138 -0.076 0.006 0.006 0.003 0.006 0.007 4 6.737 1.827 -0.023 1.736 1.699 1.734 -0.091 -0.081 -0.093 0.007 0.006 0.004 0.006 0.005 5 6.726 1.850 -0.025 1.635 1.900 1.620 -0.075 -0.135 -0.073 0.007 0.006 0.004 0.006 0.006 6 6.766 1.851 -0.030 1.627 1.910 1.668 -0.076 -0.139 -0.074 0.006 0.006 0.004 0.006 0.006 7 6.759 1.847 -0.028 1.625 1.922 1.661 -0.072 -0.145 -0.079 0.006 0.006 0.004 0.006 0.006 8 6.749 1.848 -0.027 1.647 1.908 1.633 -0.079 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 9 6.763 1.817 -0.022 1.737 1.741 1.736 -0.099 -0.087 -0.088 0.004 0.007 0.003 0.004 0.008 10 6.757 1.856 -0.030 1.671 1.901 1.624 -0.078 -0.141 -0.074 0.006 0.006 0.004 0.006 0.006 11 6.729 1.855 -0.027 1.647 1.890 1.620 -0.074 -0.135 -0.075 0.006 0.006 0.004 0.006 0.007 12 6.784 1.803 -0.015 1.721 1.765 1.745 -0.085 -0.083 -0.094 0.009 0.004 0.004 0.004 0.005 25 6.790 1.861 -0.040 1.748 1.746 1.744 -0.099 -0.106 -0.096 0.006 0.008 0.006 0.007 0.006 26 6.795 1.859 -0.040 1.739 1.765 1.744 -0.098 -0.109 -0.098 0.006 0.007 0.005 0.008 0.006 27 6.793 1.871 -0.046 1.756 1.743 1.743 -0.108 -0.105 -0.096 0.007 0.008 0.006 0.007 0.006 28 6.801 1.860 -0.043 1.747 1.746 1.766 -0.099 -0.106 -0.105 0.006 0.007 0.006 0.008 0.007 29 6.820 1.860 -0.045 1.774 1.759 1.752 -0.106 -0.109 -0.100 0.007 0.008 0.006 0.008 0.007 30 6.789 1.861 -0.041 1.751 1.738 1.747 -0.098 -0.104 -0.098 0.006 0.007 0.006 0.008 0.006 31 6.806 1.860 -0.043 1.757 1.761 1.746 -0.101 -0.110 -0.099 0.007 0.008 0.005 0.008 0.007 32 6.784 1.862 -0.040 1.745 1.740 1.741 -0.098 -0.103 -0.095 0.006 0.008 0.006 0.007 0.006 33 6.793 1.859 -0.040 1.746 1.758 1.741 -0.099 -0.108 -0.097 0.006 0.008 0.005 0.007 0.006 34 6.786 1.880 -0.051 1.761 1.754 1.710 -0.105 -0.096 -0.101 0.007 0.007 0.006 0.007 0.007 35 6.810 1.860 -0.043 1.752 1.768 1.750 -0.101 -0.111 -0.100 0.007 0.008 0.005 0.008 0.007 36 6.787 1.883 -0.053 1.786 1.739 1.712 -0.107 -0.107 -0.104 0.007 0.007 0.007 0.007 0.007 49 6.818 1.855 -0.042 1.766 1.745 1.771 -0.104 -0.102 -0.105 0.007 0.008 0.006 0.008 0.007 50 6.817 1.855 -0.041 1.767 1.753 1.761 -0.105 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 51 6.837 1.858 -0.046 1.781 1.760 1.768 -0.109 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.817 1.855 -0.041 1.770 1.749 1.763 -0.104 -0.103 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.810 1.854 -0.040 1.760 1.752 1.759 -0.101 -0.104 -0.102 0.007 0.007 0.006 0.007 0.006 54 6.806 1.855 -0.040 1.759 1.752 1.753 -0.101 -0.105 -0.100 0.007 0.007 0.006 0.007 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 6.808 1.857 -0.041 1.762 1.747 1.758 -0.102 -0.106 -0.101 0.007 0.007 0.006 0.007 0.007 57 6.808 1.855 -0.040 1.755 1.752 1.761 -0.101 -0.107 -0.101 0.006 0.007 0.006 0.008 0.007 58 6.852 1.860 -0.050 1.785 1.755 1.789 -0.112 -0.101 -0.113 0.007 0.009 0.006 0.009 0.007 59 6.816 1.856 -0.041 1.760 1.758 1.761 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 60 6.821 1.856 -0.043 1.761 1.763 1.765 -0.104 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 73 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 74 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 75 6.830 1.855 -0.043 1.770 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 1.770 1.765 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 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.830 1.854 -0.043 1.772 1.762 1.768 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.765 1.749 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 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 81 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 82 6.817 1.855 -0.041 1.765 1.747 1.769 -0.104 -0.102 -0.106 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 1.765 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 1.788 1.772 1.786 -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 1.786 -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 1.736 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 1.736 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 11.143 0.334 0.240 1.961 1.977 1.966 1.976 1.950 0.010 0.008 0.010 0.008 0.010 0.230 0.231 0.231 14 11.133 0.322 0.248 1.958 1.974 1.965 1.975 1.947 0.011 0.008 0.011 0.009 0.011 0.227 0.235 0.232 15 11.165 0.351 0.235 1.965 1.977 1.971 1.982 1.963 0.009 0.007 0.009 0.005 0.008 0.241 0.228 0.215 16 11.150 0.337 0.241 1.960 1.980 1.970 1.971 1.967 0.008 0.007 0.010 0.009 0.009 0.212 0.233 0.238 17 11.145 0.331 0.241 1.966 1.972 1.968 1.978 1.964 0.009 0.009 0.010 0.007 0.008 0.233 0.233 0.216 18 11.129 0.329 0.238 1.957 1.977 1.968 1.976 1.967 0.009 0.008 0.010 0.008 0.009 0.213 0.231 0.228 19 11.131 0.321 0.249 1.950 1.974 1.962 1.973 1.953 0.011 0.010 0.011 0.010 0.011 0.232 0.233 0.231 20 11.138 0.327 0.243 1.970 1.977 1.971 1.977 1.958 0.008 0.007 0.009 0.007 0.009 0.225 0.232 0.219 21 11.141 0.329 0.246 1.941 1.973 1.964 1.976 1.964 0.010 0.009 0.011 0.009 0.011 0.235 0.235 0.227 22 11.224 0.195 0.391 1.981 1.975 1.974 1.967 1.975 0.005 0.007 0.006 0.007 0.007 0.240 0.248 0.246 23 11.132 0.316 0.251 1.950 1.974 1.964 1.972 1.957 0.011 0.009 0.011 0.009 0.011 0.232 0.234 0.231 24 11.199 0.356 0.254 1.968 1.979 1.974 1.977 1.962 0.007 0.006 0.008 0.005 0.008 0.240 0.229 0.227 37 11.212 0.402 0.207 1.977 1.979 1.973 1.977 1.976 0.005 0.005 0.008 0.006 0.006 0.224 0.228 0.239 38 11.187 0.366 0.221 1.975 1.979 1.974 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.235 0.226 0.229 39 11.163 0.276 0.282 1.977 1.978 1.970 1.976 1.972 0.004 0.004 0.006 0.006 0.006 0.232 0.237 0.236 40 11.193 0.385 0.212 1.974 1.979 1.973 1.978 1.975 0.006 0.006 0.008 0.005 0.006 0.232 0.226 0.228 41 11.202 0.395 0.207 1.975 1.979 1.974 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.229 0.225 0.233 42 11.198 0.385 0.212 1.975 1.980 1.975 1.979 1.973 0.006 0.005 0.008 0.005 0.006 0.234 0.224 0.231 43 11.185 0.368 0.220 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.231 0.223 0.233 44 11.220 0.407 0.206 1.977 1.979 1.975 1.978 1.974 0.006 0.006 0.008 0.006 0.006 0.234 0.229 0.228 45 11.180 0.357 0.226 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.006 0.006 0.229 0.225 0.235 46 11.188 0.372 0.220 1.973 1.978 1.974 1.978 1.975 0.006 0.006 0.007 0.005 0.006 0.229 0.226 0.233 47 11.205 0.397 0.208 1.973 1.979 1.975 1.979 1.977 0.006 0.005 0.008 0.006 0.006 0.224 0.224 0.239 48 11.199 0.256 0.321 1.977 1.974 1.963 1.976 1.977 0.006 0.005 0.005 0.005 0.004 0.243 0.250 0.236 61 11.168 0.330 0.236 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.227 0.233 62 11.175 0.322 0.245 1.976 1.980 1.973 1.980 1.975 0.005 0.004 0.006 0.004 0.006 0.232 0.234 0.232 63 11.169 0.330 0.237 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 11.176 0.332 0.238 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 65 11.170 0.331 0.237 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 66 11.136 0.307 0.244 1.976 1.979 1.975 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.227 0.217 0.228 67 11.173 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 68 11.181 0.347 0.229 1.976 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.232 0.231 0.231 69 11.180 0.343 0.232 1.976 1.980 1.973 1.979 1.976 0.006 0.005 0.006 0.005 0.006 0.233 0.232 0.229 70 11.175 0.335 0.237 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.232 0.232 71 11.175 0.345 0.229 1.976 1.980 1.973 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.228 72 11.176 0.349 0.226 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.229 0.232 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 11.169 0.319 0.245 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.232 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 0.005 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 11.171 0.321 0.244 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 91 11.182 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.227 0.228 0.228 92 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 93 11.184 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.227 0.229 0.228 94 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 95 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 96 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 0.228 109 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 1.958 0.523 0.033 0.192 0.242 0.198 0.103 0.061 0.108 0.120 0.089 0.060 0.104 0.124 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 18. Mean atomic displacement = 0.0328 * Maximum dynamic memory allocated = 1412 MB siesta: ============================== Begin CG move = 57 ============================== outcoor: Atomic coordinates (fractional): 0.47715882 0.41830749 0.37775389 1 1 O 0.48084471 0.92023738 0.37418051 1 2 O 0.98631344 0.16862026 0.37519899 1 3 O 1.01492996 0.66042594 0.37963129 1 4 O 0.65036254 0.16865854 0.37605571 1 5 O 0.64909114 0.67598357 0.38026989 1 6 O 0.81567001 0.42319033 0.38041129 1 7 O 0.81822626 0.91969946 0.37554370 1 8 O 0.14785811 0.44419457 0.37603458 1 9 O 0.14970591 0.91705484 0.37947118 1 10 O 0.31410175 0.17209797 0.37649643 1 11 O 0.32379393 0.66597996 0.38608015 1 12 O 0.64939553 0.33808556 0.36888022 2 13 Zn 0.65028272 0.83787945 0.36740637 2 14 Zn 0.97712009 0.33616274 0.37013568 2 15 Zn 0.98556969 0.83817074 0.36679993 2 16 Zn 0.31573393 0.33683826 0.36484599 2 17 Zn 0.31319390 0.83034713 0.36944814 2 18 Zn 0.48165764 0.08865257 0.36608297 2 19 Zn 0.48820013 0.58640269 0.36978385 2 20 Zn 0.15225803 0.07937419 0.36721239 2 21 Zn 0.02622233 0.55595184 0.34391301 2 22 Zn 0.81717098 0.08687900 0.36564503 2 23 Zn 0.80571884 0.58772069 0.37145171 2 24 Zn 0.65202986 0.33079777 0.32466591 1 25 O 0.65415865 0.82927564 0.32333161 1 26 O 0.98652954 0.34623796 0.32610792 1 27 O 0.98429438 0.82930747 0.32397165 1 28 O 0.31742243 0.32916844 0.32251049 1 29 O 0.31462218 0.82971161 0.32551873 1 30 O 0.48456206 0.08203670 0.32249854 1 31 O 0.48837874 0.58333613 0.32555265 1 32 O 0.14992607 0.08300097 0.32298806 1 33 O 0.15028950 0.58399189 0.31231886 1 34 O 0.82037450 0.08509764 0.32226764 1 35 O 0.83086664 0.58133249 0.32616611 1 36 O 0.81538167 0.41144139 0.30940318 2 37 Zn 0.81797709 0.91716907 0.30974926 2 38 Zn 0.15371662 0.40450274 0.30737885 2 39 Zn 0.15174140 0.91405465 0.30970696 2 40 Zn 0.48576253 0.41416777 0.31062950 2 41 Zn 0.48342067 0.91242079 0.31141643 2 42 Zn 0.65096573 0.16436815 0.30920362 2 43 Zn 0.65175321 0.66340227 0.30949899 2 44 Zn 0.31764627 0.16168509 0.30872661 2 45 Zn 0.33010573 0.67000051 0.30836925 2 46 Zn 0.98574945 0.17207230 0.30968764 2 47 Zn 0.96739360 0.68128173 0.30434370 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 0.17185094 0.58853553 0.38836689 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 -8.4702 D Electric field for dipole correction = 0.000000 -0.000000 0.002341 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117980.8139 -117980.9501 -117981.0307 0.2068 -5.0285 Dipole moment in unit cell = 0.0000 -0.0000 2.0518 D Electric field for dipole correction = -0.000000 0.000000 -0.000567 Ry/Bohr/e siesta: 2 -117991.2612 -117979.9944 -117980.0764 0.2589 -4.0342 Dipole moment in unit cell = -0.0000 0.0000 -7.6794 D Electric field for dipole correction = 0.000000 -0.000000 0.002123 Ry/Bohr/e siesta: 3 -117980.8001 -117980.9377 -117980.9741 0.0891 -5.1213 Dipole moment in unit cell = -0.0000 0.0000 -7.8147 D Electric field for dipole correction = 0.000000 -0.000000 0.002160 Ry/Bohr/e siesta: 4 -117980.7879 -117980.9390 -117981.0292 0.0797 -5.1112 Dipole moment in unit cell = -0.0000 0.0000 -7.6152 D Electric field for dipole correction = 0.000000 -0.000000 0.002105 Ry/Bohr/e siesta: 5 -117980.7989 -117980.9334 -117981.0200 0.0889 -5.1272 Dipole moment in unit cell = -0.0000 0.0000 -7.6611 D Electric field for dipole correction = 0.000000 -0.000000 0.002118 Ry/Bohr/e siesta: 6 -117980.7758 -117980.9214 -117981.0117 0.0645 -5.1260 Dipole moment in unit cell = -0.0000 0.0000 -7.3061 D Electric field for dipole correction = 0.000000 -0.000000 0.002019 Ry/Bohr/e siesta: 7 -117980.7931 -117980.8824 -117980.9676 0.0685 -5.1446 Dipole moment in unit cell = -0.0000 0.0000 -7.5404 D Electric field for dipole correction = 0.000000 -0.000000 0.002084 Ry/Bohr/e siesta: 8 -117980.7751 -117980.8553 -117980.9415 0.1132 -5.1166 Dipole moment in unit cell = -0.0000 0.0000 -7.4407 D Electric field for dipole correction = 0.000000 -0.000000 0.002057 Ry/Bohr/e siesta: 9 -117980.7716 -117980.8172 -117980.8972 0.0295 -5.1185 Dipole moment in unit cell = -0.0000 0.0000 -7.4523 D Electric field for dipole correction = 0.000000 -0.000000 0.002060 Ry/Bohr/e siesta: 10 -117980.7723 -117980.8007 -117980.8813 0.0643 -5.1111 Dipole moment in unit cell = -0.0000 0.0000 -7.4147 D Electric field for dipole correction = 0.000000 -0.000000 0.002049 Ry/Bohr/e siesta: 11 -117980.7697 -117980.7714 -117980.8528 0.0503 -5.1067 Dipole moment in unit cell = -0.0000 0.0000 -7.4328 D Electric field for dipole correction = 0.000000 -0.000000 0.002054 Ry/Bohr/e siesta: 12 -117980.7690 -117980.7603 -117980.8421 0.0596 -5.1006 Dipole moment in unit cell = -0.0000 0.0000 -7.5046 D Electric field for dipole correction = 0.000000 -0.000000 0.002074 Ry/Bohr/e siesta: 13 -117980.7653 -117980.7519 -117980.8344 0.0391 -5.0935 Dipole moment in unit cell = -0.0000 0.0000 -7.5464 D Electric field for dipole correction = 0.000000 -0.000000 0.002086 Ry/Bohr/e siesta: 14 -117980.7639 -117980.7461 -117980.8276 0.0362 -5.0877 Dipole moment in unit cell = -0.0000 0.0000 -7.6049 D Electric field for dipole correction = 0.000000 -0.000000 0.002102 Ry/Bohr/e siesta: 15 -117980.7621 -117980.7458 -117980.8277 0.0143 -5.0848 Dipole moment in unit cell = -0.0000 0.0000 -7.5964 D Electric field for dipole correction = 0.000000 -0.000000 0.002100 Ry/Bohr/e siesta: 16 -117980.7616 -117980.7446 -117980.8265 0.0137 -5.0868 Dipole moment in unit cell = -0.0000 0.0000 -7.6042 D Electric field for dipole correction = 0.000000 -0.000000 0.002102 Ry/Bohr/e siesta: 17 -117980.7614 -117980.7455 -117980.8276 0.0163 -5.0858 Dipole moment in unit cell = -0.0000 0.0000 -7.5794 D Electric field for dipole correction = 0.000000 -0.000000 0.002095 Ry/Bohr/e siesta: 18 -117980.7612 -117980.7449 -117980.8271 0.0176 -5.0915 Dipole moment in unit cell = -0.0000 0.0000 -7.5719 D Electric field for dipole correction = 0.000000 -0.000000 0.002093 Ry/Bohr/e siesta: 19 -117980.7596 -117980.7466 -117980.8288 0.0096 -5.1056 Dipole moment in unit cell = -0.0000 0.0000 -7.5897 D Electric field for dipole correction = 0.000000 -0.000000 0.002098 Ry/Bohr/e siesta: 20 -117980.7590 -117980.7470 -117980.8298 0.0167 -5.1074 Dipole moment in unit cell = -0.0000 0.0000 -7.6180 D Electric field for dipole correction = 0.000000 -0.000000 0.002106 Ry/Bohr/e siesta: 21 -117980.7588 -117980.7463 -117980.8293 0.0080 -5.1058 Dipole moment in unit cell = -0.0000 0.0000 -7.6189 D Electric field for dipole correction = 0.000000 -0.000000 0.002106 Ry/Bohr/e siesta: 22 -117980.7588 -117980.7481 -117980.8308 0.0081 -5.1090 Dipole moment in unit cell = -0.0000 0.0000 -7.6427 D Electric field for dipole correction = 0.000000 -0.000000 0.002112 Ry/Bohr/e siesta: 23 -117980.7587 -117980.7480 -117980.8306 0.0039 -5.1054 Dipole moment in unit cell = -0.0000 0.0000 -7.6437 D Electric field for dipole correction = 0.000000 -0.000000 0.002113 Ry/Bohr/e siesta: 24 -117980.7587 -117980.7509 -117980.8332 0.0049 -5.1076 Dipole moment in unit cell = -0.0000 0.0000 -7.6495 D Electric field for dipole correction = 0.000000 -0.000000 0.002114 Ry/Bohr/e siesta: 25 -117980.7586 -117980.7520 -117980.8343 0.0030 -5.1067 Dipole moment in unit cell = -0.0000 0.0000 -7.6352 D Electric field for dipole correction = 0.000000 -0.000000 0.002110 Ry/Bohr/e siesta: 26 -117980.7585 -117980.7536 -117980.8359 0.0023 -5.1071 Dipole moment in unit cell = -0.0000 0.0000 -7.6432 D Electric field for dipole correction = 0.000000 -0.000000 0.002113 Ry/Bohr/e siesta: 27 -117980.7584 -117980.7537 -117980.8363 0.0028 -5.1047 Dipole moment in unit cell = -0.0000 0.0000 -7.6264 D Electric field for dipole correction = 0.000000 -0.000000 0.002108 Ry/Bohr/e siesta: 28 -117980.7584 -117980.7536 -117980.8361 0.0018 -5.1061 Dipole moment in unit cell = -0.0000 0.0000 -7.6251 D Electric field for dipole correction = 0.000000 -0.000000 0.002108 Ry/Bohr/e siesta: 29 -117980.7585 -117980.7541 -117980.8367 0.0017 -5.1059 Dipole moment in unit cell = -0.0000 0.0000 -7.6206 D Electric field for dipole correction = 0.000000 -0.000000 0.002106 Ry/Bohr/e siesta: 30 -117980.7585 -117980.7552 -117980.8378 0.0014 -5.1051 Dipole moment in unit cell = -0.0000 0.0000 -7.6191 D Electric field for dipole correction = 0.000000 -0.000000 0.002106 Ry/Bohr/e siesta: 31 -117980.7585 -117980.7558 -117980.8385 0.0012 -5.1051 Dipole moment in unit cell = -0.0000 0.0000 -7.6194 D Electric field for dipole correction = 0.000000 -0.000000 0.002106 Ry/Bohr/e siesta: 32 -117980.7585 -117980.7572 -117980.8399 0.0007 -5.1052 Dipole moment in unit cell = -0.0000 0.0000 -7.6210 D Electric field for dipole correction = 0.000000 -0.000000 0.002106 Ry/Bohr/e siesta: 33 -117980.7585 -117980.7571 -117980.8397 0.0008 -5.1049 Dipole moment in unit cell = -0.0000 0.0000 -7.6202 D Electric field for dipole correction = 0.000000 -0.000000 0.002106 Ry/Bohr/e siesta: 34 -117980.7586 -117980.7577 -117980.8403 0.0004 -5.1047 Dipole moment in unit cell = -0.0000 0.0000 -7.6201 D Electric field for dipole correction = 0.000000 -0.000000 0.002106 Ry/Bohr/e siesta: E_KS(eV) = -117980.7577 siesta: Atomic forces (eV/Ang): 1 0.196653 0.069810 -0.001706 2 -0.017663 -0.001396 -0.012938 3 -0.004400 0.057043 0.054928 4 -0.345354 -0.044460 -0.278242 5 0.035274 0.028217 -0.028100 6 -0.105897 0.049601 0.117368 7 0.065418 -0.104442 -0.057603 8 0.107237 -0.015437 0.044055 9 0.085960 -0.225133 -0.141579 10 0.047022 -0.156703 -0.046491 11 -0.013380 0.018896 -0.173892 12 -0.459825 -0.039431 0.135594 13 0.017959 0.006180 0.117627 14 -0.004451 0.125154 -0.037671 15 -0.021507 -0.089266 0.070735 16 0.077852 -0.141054 0.264853 17 0.025331 0.105620 0.345361 18 0.122217 -0.058478 0.040129 19 0.042219 -0.086888 0.008902 20 -0.052051 0.046164 -0.134019 21 -0.101469 0.092610 0.099205 22 0.687072 -0.780791 0.340013 23 0.080296 0.059580 0.135167 24 -0.020994 0.087287 0.641409 25 -0.005327 0.079740 -0.192086 26 -0.017170 -0.070723 0.000478 27 -0.072330 -0.228790 -0.101669 28 0.025740 0.442639 0.186585 29 0.087496 0.043691 0.107244 30 0.080230 -0.093336 -0.037493 31 0.009238 -0.037766 0.018325 32 -0.111832 -0.063354 -0.145394 33 -0.056524 -0.107414 -0.006062 34 -0.439021 0.114538 0.754025 35 -0.007189 0.068788 -0.058866 36 -0.177684 -0.024544 -0.163605 37 -0.070084 0.179016 0.047344 38 -0.071017 0.172118 -0.024921 39 0.126943 0.135619 0.072133 40 -0.000017 -0.042551 0.000922 41 -0.027890 0.038549 -0.039939 42 0.041726 -0.014402 -0.216422 43 -0.030718 0.102442 -0.104748 44 0.009310 -0.076489 -0.003615 45 0.009745 0.106145 -0.012123 46 -0.501140 -0.091131 0.149894 47 -0.022086 0.004757 0.005498 48 0.183539 0.044108 0.559143 49 0.025053 0.115188 0.534148 50 0.097700 -0.123752 0.361817 51 -0.081675 -0.319051 -0.812912 52 -0.057921 -0.093285 0.441610 53 0.052749 0.063742 0.638494 54 -0.036602 -0.093402 0.682090 55 0.035755 0.069033 0.501928 56 0.189960 -0.142728 0.894254 57 0.018309 0.201277 0.679860 58 -0.281591 0.094375 -1.751777 59 -0.052418 0.012780 0.406591 60 0.254083 0.139322 0.177228 61 -0.051146 0.057491 0.127353 62 -0.164692 -0.068911 -0.221677 63 0.026934 -0.033824 0.144504 64 -0.091170 -0.030300 0.000023 65 0.035383 0.053453 0.091070 66 0.235418 -0.054154 0.420289 67 0.062327 -0.061294 -0.089540 68 0.116789 -0.007435 -0.078010 69 0.074250 -0.101430 -0.212997 70 0.006115 0.251874 -0.305725 71 -0.129435 -0.121677 -0.079068 72 -0.105326 0.116333 -0.002213 73 0.016447 -0.002537 -0.043016 74 0.022296 0.008023 0.038992 75 0.002420 0.009483 -0.069464 76 0.022846 0.011207 -0.037902 77 -0.014128 -0.003860 -0.036256 78 -0.041190 0.022364 0.036750 79 -0.000628 0.014140 -0.014075 80 -0.023608 -0.002482 -0.025914 81 -0.020128 0.025085 0.010768 82 0.003754 -0.027374 0.045785 83 0.024181 0.020439 0.011798 84 0.021918 -0.025838 0.015228 85 0.001089 0.029695 0.094496 86 0.004258 0.045290 0.038624 87 0.008827 0.038122 0.109345 88 0.019196 0.053124 0.104051 89 -0.011994 0.024593 0.112585 90 -0.026239 0.044544 0.081955 91 0.011957 -0.039262 -0.102224 92 0.022427 -0.011645 -0.110305 93 -0.005027 -0.039856 -0.123002 94 -0.011870 -0.007323 -0.108934 95 -0.007956 -0.021832 -0.100257 96 -0.011309 -0.003075 -0.086150 97 -0.002907 0.022771 0.149307 98 -0.003672 0.016802 0.157876 99 -0.000023 0.025046 0.155385 100 -0.000746 0.020382 0.168118 101 0.003542 0.023500 0.151047 102 0.006061 0.019031 0.160025 103 0.004075 -0.012659 0.019284 104 0.004845 -0.021173 0.017294 105 -0.000257 -0.015797 0.010749 106 0.000974 -0.020838 0.008025 107 -0.003320 -0.011541 0.019605 108 -0.004630 -0.019176 0.015270 109 -0.000637 -0.170865 -0.165938 110 0.000024 -0.170949 -0.170139 111 0.002423 -0.169160 -0.168116 112 0.003572 -0.168649 -0.174296 113 -0.002920 -0.167565 -0.168712 114 -0.004616 -0.170122 -0.175180 115 -0.000552 0.066351 -0.204088 116 -0.000173 0.074086 -0.206032 117 -0.003291 0.066609 -0.201508 118 -0.003709 0.070597 -0.203666 119 0.003484 0.064010 -0.202216 120 0.002016 0.072586 -0.200574 121 0.000001 0.067579 -0.342962 122 -0.000108 0.066063 -0.339169 123 0.000709 0.068701 -0.336597 124 0.001286 0.066956 -0.335111 125 -0.000751 0.067606 -0.350152 126 -0.000909 0.064369 -0.349810 127 0.000002 -0.030036 -0.205367 128 -0.000039 -0.030732 -0.207578 129 0.000091 -0.030669 -0.210288 130 0.000163 -0.030977 -0.209825 131 -0.000077 -0.028632 -0.197033 132 -0.000192 -0.029019 -0.195966 133 0.125106 0.408489 -0.323853 ---------------------------------------- Tot -0.281301 -0.178040 -0.124222 ---------------------------------------- Max 1.751777 Res 0.194455 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.780791 constrained Stress-tensor-Voigt (kbar): -18.75 -18.49 -9.53 0.20 -0.22 0.30 (Free)E + p*V (eV/cell) -117929.2605 Target enthalpy (eV/cell) -117980.8403 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 1.850 -0.028 1.631 1.897 1.671 -0.076 -0.140 -0.080 0.006 0.006 0.004 0.006 0.006 2 6.742 1.845 -0.026 1.639 1.888 1.657 -0.077 -0.133 -0.078 0.006 0.006 0.003 0.006 0.007 3 6.747 1.844 -0.026 1.663 1.909 1.618 -0.073 -0.138 -0.078 0.006 0.006 0.003 0.006 0.007 4 6.755 1.826 -0.025 1.736 1.718 1.746 -0.092 -0.084 -0.098 0.007 0.006 0.004 0.006 0.006 5 6.729 1.850 -0.025 1.639 1.901 1.620 -0.076 -0.135 -0.073 0.007 0.006 0.004 0.006 0.006 6 6.773 1.850 -0.031 1.635 1.911 1.670 -0.077 -0.140 -0.075 0.006 0.006 0.004 0.006 0.007 7 6.769 1.846 -0.028 1.631 1.924 1.664 -0.071 -0.146 -0.080 0.006 0.006 0.004 0.006 0.007 8 6.749 1.847 -0.027 1.649 1.907 1.633 -0.078 -0.137 -0.074 0.007 0.006 0.004 0.006 0.006 9 6.772 1.818 -0.023 1.742 1.755 1.732 -0.101 -0.089 -0.089 0.004 0.007 0.003 0.004 0.009 10 6.760 1.854 -0.030 1.672 1.902 1.626 -0.078 -0.141 -0.075 0.006 0.006 0.004 0.006 0.006 11 6.730 1.854 -0.027 1.649 1.889 1.622 -0.074 -0.134 -0.076 0.006 0.006 0.004 0.006 0.007 12 6.779 1.804 -0.013 1.712 1.771 1.737 -0.083 -0.084 -0.092 0.008 0.004 0.004 0.004 0.005 25 6.791 1.860 -0.040 1.748 1.748 1.743 -0.099 -0.106 -0.095 0.006 0.007 0.006 0.007 0.006 26 6.793 1.859 -0.040 1.736 1.765 1.745 -0.097 -0.109 -0.099 0.006 0.007 0.005 0.008 0.006 27 6.798 1.874 -0.048 1.754 1.748 1.746 -0.109 -0.107 -0.097 0.007 0.008 0.007 0.007 0.006 28 6.808 1.860 -0.044 1.750 1.749 1.767 -0.097 -0.107 -0.106 0.006 0.007 0.006 0.008 0.007 29 6.820 1.860 -0.045 1.770 1.761 1.752 -0.105 -0.109 -0.100 0.007 0.008 0.006 0.008 0.007 30 6.788 1.861 -0.040 1.750 1.738 1.746 -0.097 -0.104 -0.098 0.006 0.007 0.006 0.008 0.006 31 6.806 1.860 -0.043 1.757 1.758 1.748 -0.101 -0.110 -0.099 0.007 0.008 0.005 0.008 0.007 32 6.782 1.861 -0.039 1.744 1.741 1.739 -0.098 -0.103 -0.094 0.006 0.007 0.006 0.007 0.006 33 6.790 1.859 -0.040 1.744 1.755 1.741 -0.098 -0.107 -0.097 0.006 0.007 0.005 0.007 0.006 34 6.785 1.875 -0.048 1.752 1.769 1.710 -0.104 -0.101 -0.100 0.007 0.007 0.006 0.006 0.007 35 6.807 1.860 -0.043 1.749 1.766 1.751 -0.100 -0.110 -0.100 0.006 0.008 0.005 0.008 0.007 36 6.790 1.885 -0.054 1.785 1.742 1.715 -0.108 -0.108 -0.104 0.008 0.007 0.008 0.007 0.007 49 6.818 1.855 -0.042 1.766 1.746 1.770 -0.104 -0.102 -0.105 0.007 0.008 0.006 0.008 0.007 50 6.819 1.855 -0.042 1.768 1.753 1.762 -0.105 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 51 6.835 1.857 -0.046 1.780 1.760 1.768 -0.109 -0.103 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.817 1.854 -0.041 1.769 1.750 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.811 1.854 -0.040 1.760 1.752 1.760 -0.102 -0.105 -0.102 0.007 0.007 0.006 0.007 0.006 54 6.806 1.855 -0.040 1.759 1.752 1.753 -0.101 -0.105 -0.100 0.007 0.007 0.006 0.007 0.006 55 6.813 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 6.808 1.857 -0.041 1.762 1.748 1.758 -0.102 -0.106 -0.101 0.007 0.007 0.006 0.007 0.007 57 6.809 1.856 -0.041 1.756 1.752 1.762 -0.101 -0.107 -0.102 0.006 0.007 0.006 0.008 0.007 58 6.853 1.860 -0.050 1.784 1.756 1.790 -0.112 -0.100 -0.113 0.007 0.009 0.006 0.009 0.007 59 6.816 1.856 -0.042 1.761 1.758 1.762 -0.103 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 60 6.820 1.856 -0.042 1.759 1.763 1.764 -0.103 -0.108 -0.104 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 6.831 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 75 6.830 1.855 -0.043 1.770 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 1.770 1.765 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 1.854 -0.043 1.772 1.762 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 1.765 1.749 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 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 81 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 82 6.817 1.855 -0.041 1.765 1.747 1.769 -0.104 -0.102 -0.106 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 1.765 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 1.788 1.772 1.786 -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 1.786 -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 1.736 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 1.736 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 11.145 0.338 0.238 1.962 1.978 1.966 1.977 1.952 0.010 0.008 0.010 0.008 0.010 0.230 0.230 0.230 14 11.128 0.316 0.251 1.957 1.974 1.964 1.975 1.947 0.011 0.008 0.011 0.009 0.011 0.227 0.235 0.232 15 11.165 0.346 0.240 1.964 1.977 1.971 1.982 1.963 0.009 0.007 0.008 0.005 0.008 0.242 0.227 0.214 16 11.148 0.340 0.238 1.960 1.980 1.970 1.972 1.968 0.008 0.007 0.009 0.008 0.009 0.211 0.231 0.236 17 11.140 0.327 0.243 1.966 1.972 1.968 1.978 1.964 0.009 0.009 0.010 0.007 0.009 0.232 0.232 0.216 18 11.128 0.327 0.240 1.956 1.977 1.967 1.976 1.967 0.009 0.008 0.010 0.008 0.009 0.213 0.230 0.228 19 11.129 0.320 0.249 1.951 1.974 1.962 1.973 1.953 0.011 0.009 0.011 0.010 0.011 0.231 0.232 0.231 20 11.137 0.323 0.246 1.970 1.976 1.970 1.977 1.957 0.008 0.008 0.009 0.007 0.009 0.225 0.233 0.219 21 11.139 0.329 0.246 1.940 1.973 1.964 1.977 1.965 0.010 0.009 0.011 0.009 0.011 0.235 0.234 0.226 22 11.209 0.156 0.403 1.981 1.976 1.977 1.968 1.974 0.005 0.007 0.006 0.007 0.007 0.243 0.249 0.251 23 11.130 0.315 0.251 1.949 1.974 1.964 1.972 1.957 0.011 0.009 0.011 0.009 0.011 0.232 0.234 0.230 24 11.203 0.363 0.254 1.968 1.980 1.974 1.977 1.962 0.007 0.006 0.008 0.004 0.008 0.238 0.226 0.226 37 11.206 0.390 0.214 1.976 1.980 1.973 1.977 1.976 0.005 0.005 0.007 0.006 0.006 0.224 0.229 0.238 38 11.185 0.360 0.225 1.975 1.978 1.974 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.236 0.226 0.229 39 11.168 0.284 0.278 1.977 1.978 1.970 1.977 1.972 0.004 0.004 0.006 0.006 0.006 0.234 0.237 0.235 40 11.190 0.378 0.215 1.974 1.978 1.972 1.978 1.975 0.006 0.006 0.008 0.005 0.006 0.233 0.225 0.229 41 11.198 0.389 0.210 1.975 1.979 1.974 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.229 0.225 0.233 42 11.197 0.385 0.212 1.975 1.980 1.975 1.979 1.973 0.006 0.005 0.008 0.005 0.006 0.234 0.223 0.231 43 11.185 0.368 0.220 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.231 0.223 0.234 44 11.218 0.405 0.207 1.977 1.979 1.975 1.978 1.974 0.006 0.006 0.008 0.006 0.006 0.234 0.229 0.228 45 11.178 0.352 0.228 1.974 1.979 1.973 1.978 1.974 0.006 0.005 0.007 0.006 0.006 0.230 0.225 0.235 46 11.191 0.376 0.217 1.974 1.978 1.974 1.978 1.974 0.006 0.006 0.007 0.005 0.006 0.229 0.226 0.234 47 11.207 0.401 0.205 1.973 1.979 1.975 1.979 1.978 0.006 0.006 0.008 0.006 0.006 0.223 0.224 0.239 48 11.191 0.255 0.319 1.977 1.973 1.963 1.977 1.976 0.006 0.005 0.005 0.005 0.004 0.243 0.247 0.235 61 11.167 0.330 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 0.233 62 11.173 0.322 0.245 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.234 0.232 63 11.170 0.330 0.237 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 11.175 0.332 0.238 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 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 0.229 0.233 66 11.137 0.309 0.244 1.976 1.979 1.975 1.979 1.975 0.005 0.005 0.007 0.005 0.005 0.228 0.217 0.228 67 11.173 0.338 0.234 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.229 0.230 68 11.181 0.348 0.229 1.976 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.232 0.230 0.231 69 11.180 0.343 0.232 1.976 1.980 1.973 1.979 1.976 0.006 0.005 0.006 0.005 0.006 0.233 0.231 0.230 70 11.176 0.333 0.238 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.228 0.232 0.232 71 11.175 0.345 0.229 1.976 1.980 1.973 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.228 72 11.176 0.349 0.227 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.229 0.232 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 11.169 0.319 0.245 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.232 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 0.321 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 0.231 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 0.321 0.244 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 91 11.182 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.227 0.228 0.228 92 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 93 11.184 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 0.229 0.228 95 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 96 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 0.228 109 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 1.954 0.494 0.035 0.188 0.248 0.191 0.103 0.063 0.111 0.125 0.094 0.058 0.113 0.131 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1415 MB siesta: ============================== Begin CG move = 58 ============================== outcoor: Atomic coordinates (fractional): 0.47683025 0.41869483 0.37753440 1 1 O 0.48116276 0.92021182 0.37389753 1 2 O 0.98635914 0.16954239 0.37514464 1 3 O 1.01503900 0.65970468 0.37936717 1 4 O 0.65071175 0.16820656 0.37604441 1 5 O 0.64676137 0.67686081 0.38025633 1 6 O 0.81618791 0.42293064 0.38052104 1 7 O 0.81755275 0.91996263 0.37547126 1 8 O 0.14877010 0.44440672 0.37534982 1 9 O 0.14948976 0.91677784 0.37925460 1 10 O 0.31353059 0.17255889 0.37624847 1 11 O 0.32430974 0.66691625 0.38663157 1 12 O 0.65009915 0.33769527 0.36907995 2 13 Zn 0.65017094 0.83740439 0.36747583 2 14 Zn 0.97556789 0.33564747 0.37039701 2 15 Zn 0.98525053 0.83653891 0.36676106 2 16 Zn 0.31563690 0.33703905 0.36478066 2 17 Zn 0.31293972 0.83107997 0.36945750 2 18 Zn 0.48131272 0.08929239 0.36601044 2 19 Zn 0.48890372 0.58600507 0.36974114 2 20 Zn 0.15206847 0.07882066 0.36732040 2 21 Zn 0.01715672 0.54847775 0.34396466 2 22 Zn 0.81682944 0.08637121 0.36572998 2 23 Zn 0.80341185 0.58685736 0.37216547 2 24 Zn 0.65220760 0.33134630 0.32446438 1 25 O 0.65432677 0.82872322 0.32328979 1 26 O 0.98579686 0.34629201 0.32599147 1 27 O 0.98398274 0.83018929 0.32365989 1 28 O 0.31855797 0.32813470 0.32218486 1 29 O 0.31457269 0.82990229 0.32542958 1 30 O 0.48473410 0.08207959 0.32256591 1 31 O 0.48873218 0.58311545 0.32540293 1 32 O 0.15031368 0.08243806 0.32299111 1 33 O 0.14817460 0.58500709 0.31309769 1 34 O 0.81969162 0.08483383 0.32222640 1 35 O 0.83260948 0.58075629 0.32604293 1 36 O 0.81511926 0.41082406 0.30939310 2 37 Zn 0.81781624 0.91816045 0.30952785 2 38 Zn 0.15420296 0.40504884 0.30752827 2 39 Zn 0.15150173 0.91392404 0.30975434 2 40 Zn 0.48570899 0.41412652 0.31050183 2 41 Zn 0.48378006 0.91246425 0.31140554 2 42 Zn 0.65076705 0.16483327 0.30907355 2 43 Zn 0.65158078 0.66375530 0.30947366 2 44 Zn 0.31794717 0.16140185 0.30859027 2 45 Zn 0.32765887 0.66960154 0.30858652 2 46 Zn 0.98575122 0.17332465 0.30956082 2 47 Zn 0.96707923 0.68556222 0.30412013 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 0.17047776 0.59000127 0.38629611 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) Density Matrix sparsity pattern changed. Dipole moment in unit cell = -0.0000 0.0000 -8.3344 D Electric field for dipole correction = 0.000000 -0.000000 0.002304 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117980.8217 -117981.0042 -117981.0868 0.1936 -5.0871 Dipole moment in unit cell = -0.0000 0.0000 -1.4276 D Electric field for dipole correction = 0.000000 -0.000000 0.000395 Ry/Bohr/e siesta: 2 -117987.6061 -117980.2678 -117980.3533 0.2548 -4.5123 Dipole moment in unit cell = -0.0000 0.0000 -7.7635 D Electric field for dipole correction = 0.000000 -0.000000 0.002146 Ry/Bohr/e siesta: 3 -117980.8317 -117980.9839 -117981.0134 0.0994 -5.1515 Dipole moment in unit cell = -0.0000 0.0000 -7.9173 D Electric field for dipole correction = 0.000000 -0.000000 0.002188 Ry/Bohr/e siesta: 4 -117980.8115 -117980.9875 -117981.0816 0.0867 -5.1409 Dipole moment in unit cell = -0.0000 0.0000 -7.7281 D Electric field for dipole correction = 0.000000 -0.000000 0.002136 Ry/Bohr/e siesta: 5 -117980.8324 -117980.9779 -117981.0680 0.1009 -5.1542 Dipole moment in unit cell = -0.0000 0.0000 -7.8401 D Electric field for dipole correction = 0.000000 -0.000000 0.002167 Ry/Bohr/e siesta: 6 -117980.7980 -117980.9471 -117981.0409 0.0796 -5.1474 Dipole moment in unit cell = -0.0000 0.0000 -7.6401 D Electric field for dipole correction = 0.000000 -0.000000 0.002112 Ry/Bohr/e siesta: 7 -117980.8125 -117980.8977 -117980.9836 0.0979 -5.1571 Dipole moment in unit cell = -0.0000 0.0000 -7.8276 D Electric field for dipole correction = 0.000000 -0.000000 0.002164 Ry/Bohr/e siesta: 8 -117980.7972 -117980.8484 -117980.9350 0.0442 -5.1320 Dipole moment in unit cell = -0.0000 0.0000 -7.7835 D Electric field for dipole correction = 0.000000 -0.000000 0.002151 Ry/Bohr/e siesta: 9 -117980.7979 -117980.8219 -117980.9007 0.0838 -5.1252 Dipole moment in unit cell = -0.0000 0.0000 -7.7195 D Electric field for dipole correction = 0.000000 -0.000000 0.002134 Ry/Bohr/e siesta: 10 -117980.7958 -117980.8020 -117980.8850 0.0858 -5.1249 Dipole moment in unit cell = -0.0000 0.0000 -7.6956 D Electric field for dipole correction = 0.000000 -0.000000 0.002127 Ry/Bohr/e siesta: 11 -117980.7899 -117980.7834 -117980.8686 0.0538 -5.1235 Dipole moment in unit cell = -0.0000 0.0000 -7.7549 D Electric field for dipole correction = 0.000000 -0.000000 0.002143 Ry/Bohr/e siesta: 12 -117980.7877 -117980.7790 -117980.8641 0.0226 -5.1180 Dipole moment in unit cell = -0.0000 0.0000 -7.8202 D Electric field for dipole correction = 0.000000 -0.000000 0.002162 Ry/Bohr/e siesta: 13 -117980.7847 -117980.7730 -117980.8570 0.0187 -5.1121 Dipole moment in unit cell = -0.0000 0.0000 -7.8183 D Electric field for dipole correction = 0.000000 -0.000000 0.002161 Ry/Bohr/e siesta: 14 -117980.7850 -117980.7708 -117980.8553 0.0166 -5.1134 Dipole moment in unit cell = -0.0000 0.0000 -7.7777 D Electric field for dipole correction = 0.000000 -0.000000 0.002150 Ry/Bohr/e siesta: 15 -117980.7843 -117980.7683 -117980.8525 0.0386 -5.1243 Dipole moment in unit cell = -0.0000 0.0000 -7.8217 D Electric field for dipole correction = 0.000000 -0.000000 0.002162 Ry/Bohr/e siesta: 16 -117980.7833 -117980.7696 -117980.8542 0.0258 -5.1229 Dipole moment in unit cell = -0.0000 0.0000 -7.8412 D Electric field for dipole correction = 0.000000 -0.000000 0.002167 Ry/Bohr/e siesta: 17 -117980.7827 -117980.7697 -117980.8540 0.0169 -5.1238 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: 18 -117980.7827 -117980.7696 -117980.8537 0.0165 -5.1239 Dipole moment in unit cell = -0.0000 0.0000 -7.8519 D Electric field for dipole correction = 0.000000 -0.000000 0.002170 Ry/Bohr/e siesta: 19 -117980.7822 -117980.7719 -117980.8561 0.0164 -5.1286 Dipole moment in unit cell = -0.0000 0.0000 -7.8600 D Electric field for dipole correction = 0.000000 -0.000000 0.002173 Ry/Bohr/e siesta: 20 -117980.7820 -117980.7727 -117980.8568 0.0163 -5.1290 Dipole moment in unit cell = -0.0000 0.0000 -7.8643 D Electric field for dipole correction = 0.000000 -0.000000 0.002174 Ry/Bohr/e siesta: 21 -117980.7814 -117980.7752 -117980.8593 0.0036 -5.1298 Dipole moment in unit cell = -0.0000 0.0000 -7.8664 D Electric field for dipole correction = 0.000000 -0.000000 0.002174 Ry/Bohr/e siesta: 22 -117980.7815 -117980.7758 -117980.8605 0.0027 -5.1300 Dipole moment in unit cell = -0.0000 0.0000 -7.8680 D Electric field for dipole correction = 0.000000 -0.000000 0.002175 Ry/Bohr/e siesta: 23 -117980.7815 -117980.7748 -117980.8595 0.0022 -5.1291 Dipole moment in unit cell = -0.0000 0.0000 -7.8685 D Electric field for dipole correction = 0.000000 -0.000000 0.002175 Ry/Bohr/e siesta: 24 -117980.7814 -117980.7747 -117980.8592 0.0021 -5.1287 Dipole moment in unit cell = -0.0000 0.0000 -7.8675 D Electric field for dipole correction = 0.000000 -0.000000 0.002175 Ry/Bohr/e siesta: 25 -117980.7813 -117980.7741 -117980.8587 0.0026 -5.1286 Dipole moment in unit cell = -0.0000 0.0000 -7.8687 D Electric field for dipole correction = 0.000000 -0.000000 0.002175 Ry/Bohr/e siesta: 26 -117980.7813 -117980.7745 -117980.8592 0.0018 -5.1285 Dipole moment in unit cell = -0.0000 0.0000 -7.8662 D Electric field for dipole correction = 0.000000 -0.000000 0.002174 Ry/Bohr/e siesta: 27 -117980.7814 -117980.7762 -117980.8608 0.0013 -5.1275 Dipole moment in unit cell = -0.0000 0.0000 -7.8647 D Electric field for dipole correction = 0.000000 -0.000000 0.002174 Ry/Bohr/e siesta: 28 -117980.7813 -117980.7769 -117980.8614 0.0013 -5.1274 Dipole moment in unit cell = -0.0000 0.0000 -7.8583 D Electric field for dipole correction = 0.000000 -0.000000 0.002172 Ry/Bohr/e siesta: 29 -117980.7814 -117980.7795 -117980.8641 0.0007 -5.1276 Dipole moment in unit cell = -0.0000 0.0000 -7.8593 D Electric field for dipole correction = 0.000000 -0.000000 0.002172 Ry/Bohr/e siesta: 30 -117980.7813 -117980.7801 -117980.8647 0.0005 -5.1276 Dipole moment in unit cell = -0.0000 0.0000 -7.8598 D Electric field for dipole correction = 0.000000 -0.000000 0.002172 Ry/Bohr/e siesta: 31 -117980.7814 -117980.7805 -117980.8651 0.0003 -5.1276 Dipole moment in unit cell = -0.0000 0.0000 -7.8589 D Electric field for dipole correction = 0.000000 -0.000000 0.002172 Ry/Bohr/e siesta: E_KS(eV) = -117980.7810 siesta: Atomic forces (eV/Ang): 1 0.321728 -0.061986 0.006336 2 -0.071014 0.115976 0.019355 3 -0.014195 -0.236058 0.036745 4 -0.976026 0.249791 -0.455268 5 -0.040096 0.102702 -0.003496 6 0.186394 -0.091124 0.212325 7 -0.063875 -0.052915 0.007157 8 0.295004 -0.174506 0.044079 9 -0.053550 -0.455605 -0.189849 10 -0.080104 -0.185902 -0.038829 11 -0.002294 -0.038431 -0.117301 12 -0.544552 -0.106570 -0.219098 13 -0.185727 0.047976 0.079744 14 0.022026 0.343809 -0.149244 15 0.292913 -0.060271 0.033826 16 0.018623 0.134018 0.236578 17 0.013668 0.095849 0.234825 18 0.206993 -0.245893 0.057235 19 0.069361 -0.213689 0.020048 20 -0.340568 0.151800 -0.131808 21 -0.146289 0.276544 0.029732 22 0.866140 -0.481430 -0.073860 23 0.232614 0.167419 0.045954 24 -0.097027 0.463278 0.421534 25 -0.062618 -0.005246 -0.066186 26 0.037751 0.050017 -0.001074 27 0.032575 -0.231118 -0.021613 28 0.001165 0.772776 0.526772 29 -0.053761 0.166579 0.204682 30 0.109327 -0.094868 -0.013778 31 0.025831 -0.039486 -0.029660 32 -0.192072 -0.035408 -0.146280 33 -0.163676 0.010074 -0.036068 34 -0.514636 -0.009616 0.800843 35 0.105328 0.229455 -0.046152 36 -0.511899 0.106284 -0.252192 37 -0.117898 0.330860 -0.101896 38 -0.126121 0.190566 0.112013 39 0.174547 0.234256 -0.015605 40 0.089525 0.021921 -0.043127 41 0.017333 0.075768 -0.050690 42 0.004942 -0.032270 -0.191022 43 -0.003042 0.088046 -0.022016 44 0.047275 -0.181841 -0.008704 45 -0.068487 0.058056 -0.001122 46 -0.246411 -0.117087 0.197471 47 -0.018296 -0.282731 0.129996 48 0.225095 -0.474053 0.776899 49 0.022882 0.100785 0.502146 50 0.094278 -0.122047 0.287858 51 -0.078712 -0.306678 -0.717881 52 -0.065333 -0.095415 0.430593 53 0.054970 0.058609 0.585071 54 -0.026056 -0.081360 0.676640 55 0.035099 0.064322 0.473888 56 0.201611 -0.136404 0.876045 57 0.014387 0.204772 0.670637 58 -0.264438 0.042185 -1.886588 59 -0.049246 0.002066 0.359387 60 0.227534 0.123632 0.230094 61 -0.052691 0.062183 0.113835 62 -0.162508 -0.082278 -0.202320 63 0.023156 -0.041656 0.133621 64 -0.099588 -0.021715 0.018225 65 0.041164 0.039371 0.091367 66 0.237470 -0.054177 0.427713 67 0.061316 -0.052634 -0.080948 68 0.114139 -0.016804 -0.063954 69 0.070268 -0.078060 -0.213310 70 0.025690 0.264977 -0.342363 71 -0.123649 -0.104398 -0.080283 72 -0.118205 0.105143 -0.008705 73 0.016908 -0.002451 -0.035972 74 0.023116 0.008796 0.036021 75 0.003767 0.010492 -0.067683 76 0.023678 0.011297 -0.040717 77 -0.015918 -0.001832 -0.034159 78 -0.043877 0.021554 0.032541 79 -0.000979 0.012231 -0.014042 80 -0.022236 -0.000524 -0.029139 81 -0.018976 0.022200 0.010324 82 0.000803 -0.024524 0.045630 83 0.023411 0.017539 0.010089 84 0.023549 -0.023632 0.016278 85 0.002464 0.031471 0.091458 86 0.004819 0.043883 0.039110 87 0.008957 0.038776 0.107942 88 0.018734 0.052571 0.106969 89 -0.013511 0.026633 0.110301 90 -0.026133 0.042937 0.082895 91 0.011882 -0.037890 -0.101638 92 0.023330 -0.013125 -0.109533 93 -0.005220 -0.038811 -0.121359 94 -0.011476 -0.009581 -0.111071 95 -0.007767 -0.021122 -0.099551 96 -0.012624 -0.004226 -0.086351 97 -0.002919 0.022510 0.149553 98 -0.003633 0.016861 0.157391 99 -0.000321 0.024679 0.155983 100 -0.000837 0.020775 0.167550 101 0.003829 0.023052 0.151586 102 0.006080 0.019343 0.159722 103 0.004060 -0.012879 0.019051 104 0.004783 -0.020754 0.017804 105 -0.000292 -0.016000 0.010571 106 0.001196 -0.020609 0.008063 107 -0.003289 -0.011830 0.019224 108 -0.004797 -0.018897 0.015429 109 -0.000748 -0.170892 -0.166155 110 -0.000046 -0.170876 -0.169963 111 0.002568 -0.169162 -0.168376 112 0.003551 -0.168639 -0.173976 113 -0.002953 -0.167490 -0.169251 114 -0.004541 -0.170137 -0.174904 115 -0.000478 0.066646 -0.204151 116 -0.000055 0.073761 -0.206009 117 -0.003309 0.066846 -0.201527 118 -0.003862 0.070370 -0.203758 119 0.003426 0.064233 -0.202234 120 0.002037 0.072412 -0.200463 121 0.000047 0.067548 -0.342867 122 -0.000092 0.066120 -0.339186 123 0.000707 0.068615 -0.336510 124 0.001266 0.067064 -0.335129 125 -0.000806 0.067510 -0.350062 126 -0.000908 0.064450 -0.349856 127 0.000016 -0.030044 -0.205405 128 -0.000038 -0.030733 -0.207634 129 0.000097 -0.030680 -0.210336 130 0.000158 -0.030963 -0.209884 131 -0.000092 -0.028650 -0.197071 132 -0.000182 -0.029016 -0.196026 133 1.019061 0.435101 0.247210 ---------------------------------------- Tot -0.089153 0.692441 -0.314280 ---------------------------------------- Max 1.886588 Res 0.223099 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.019061 constrained Stress-tensor-Voigt (kbar): -19.07 -19.40 -9.58 0.28 -0.46 0.10 (Free)E + p*V (eV/cell) -117927.8700 Target enthalpy (eV/cell) -117980.8656 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 1.849 -0.028 1.632 1.893 1.673 -0.076 -0.139 -0.080 0.006 0.006 0.004 0.006 0.006 2 6.740 1.845 -0.026 1.641 1.883 1.657 -0.078 -0.133 -0.078 0.006 0.006 0.003 0.006 0.007 3 6.749 1.843 -0.026 1.663 1.910 1.620 -0.072 -0.138 -0.079 0.006 0.006 0.003 0.006 0.007 4 6.773 1.824 -0.026 1.736 1.735 1.758 -0.093 -0.086 -0.104 0.007 0.005 0.004 0.005 0.006 5 6.732 1.849 -0.026 1.643 1.901 1.620 -0.076 -0.135 -0.073 0.007 0.006 0.004 0.006 0.006 6 6.779 1.849 -0.031 1.641 1.912 1.671 -0.076 -0.140 -0.075 0.007 0.006 0.004 0.006 0.007 7 6.777 1.845 -0.029 1.637 1.924 1.668 -0.071 -0.146 -0.081 0.007 0.007 0.004 0.006 0.007 8 6.749 1.847 -0.027 1.651 1.906 1.633 -0.078 -0.137 -0.074 0.006 0.006 0.004 0.006 0.007 9 6.779 1.817 -0.023 1.747 1.768 1.727 -0.103 -0.091 -0.089 0.004 0.006 0.003 0.005 0.009 10 6.762 1.853 -0.030 1.672 1.903 1.628 -0.078 -0.141 -0.075 0.006 0.006 0.004 0.006 0.007 11 6.731 1.853 -0.027 1.650 1.887 1.624 -0.075 -0.134 -0.076 0.006 0.006 0.004 0.006 0.007 12 6.766 1.805 -0.011 1.701 1.773 1.725 -0.079 -0.086 -0.088 0.008 0.004 0.004 0.005 0.005 25 6.792 1.860 -0.040 1.747 1.751 1.741 -0.099 -0.107 -0.095 0.006 0.007 0.006 0.007 0.006 26 6.792 1.859 -0.040 1.734 1.764 1.747 -0.096 -0.109 -0.099 0.006 0.007 0.005 0.008 0.006 27 6.803 1.876 -0.050 1.754 1.754 1.749 -0.111 -0.109 -0.098 0.008 0.008 0.007 0.008 0.007 28 6.815 1.860 -0.045 1.753 1.753 1.769 -0.096 -0.108 -0.107 0.006 0.007 0.006 0.009 0.007 29 6.819 1.860 -0.045 1.767 1.764 1.751 -0.104 -0.110 -0.100 0.007 0.008 0.006 0.008 0.007 30 6.787 1.860 -0.040 1.748 1.739 1.746 -0.097 -0.104 -0.098 0.006 0.007 0.006 0.008 0.006 31 6.806 1.860 -0.043 1.757 1.756 1.750 -0.101 -0.109 -0.099 0.007 0.008 0.005 0.008 0.007 32 6.779 1.861 -0.039 1.742 1.741 1.737 -0.098 -0.103 -0.094 0.006 0.007 0.006 0.007 0.006 33 6.786 1.859 -0.039 1.741 1.752 1.741 -0.097 -0.107 -0.097 0.006 0.007 0.005 0.007 0.006 34 6.783 1.871 -0.046 1.742 1.782 1.710 -0.102 -0.105 -0.100 0.007 0.006 0.005 0.006 0.007 35 6.805 1.860 -0.042 1.747 1.764 1.752 -0.099 -0.110 -0.100 0.006 0.008 0.005 0.008 0.006 36 6.795 1.886 -0.055 1.784 1.745 1.721 -0.109 -0.110 -0.104 0.008 0.007 0.008 0.007 0.007 49 6.818 1.855 -0.042 1.765 1.747 1.769 -0.104 -0.102 -0.105 0.007 0.008 0.006 0.008 0.007 50 6.821 1.855 -0.042 1.769 1.754 1.764 -0.106 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.834 1.857 -0.046 1.779 1.760 1.767 -0.109 -0.103 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.817 1.854 -0.041 1.768 1.751 1.761 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.812 1.855 -0.040 1.760 1.753 1.760 -0.102 -0.105 -0.102 0.007 0.007 0.006 0.007 0.006 54 6.806 1.855 -0.040 1.758 1.752 1.753 -0.101 -0.105 -0.100 0.007 0.007 0.006 0.007 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 6.808 1.857 -0.041 1.761 1.748 1.758 -0.102 -0.106 -0.101 0.007 0.007 0.006 0.007 0.007 57 6.810 1.856 -0.041 1.757 1.751 1.763 -0.101 -0.107 -0.102 0.006 0.007 0.006 0.008 0.007 58 6.854 1.861 -0.051 1.784 1.756 1.790 -0.112 -0.100 -0.113 0.007 0.009 0.007 0.009 0.008 59 6.817 1.856 -0.042 1.762 1.758 1.762 -0.103 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 60 6.818 1.856 -0.042 1.758 1.764 1.763 -0.103 -0.109 -0.103 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 1.772 1.764 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.770 1.765 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 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 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 1.854 -0.043 1.772 1.763 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 1.765 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 -0.042 1.765 1.749 1.767 -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 1.768 -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 1.769 -0.104 -0.102 -0.106 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 1.765 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 1.788 1.772 1.786 -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 1.786 -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 1.736 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 1.736 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 11.147 0.341 0.236 1.962 1.979 1.967 1.978 1.953 0.010 0.008 0.010 0.008 0.010 0.229 0.228 0.228 14 11.122 0.310 0.254 1.956 1.974 1.963 1.975 1.947 0.011 0.009 0.011 0.009 0.011 0.227 0.235 0.231 15 11.164 0.342 0.246 1.964 1.976 1.971 1.983 1.962 0.009 0.006 0.008 0.005 0.008 0.244 0.227 0.213 16 11.147 0.342 0.236 1.960 1.980 1.971 1.972 1.970 0.008 0.007 0.009 0.008 0.009 0.211 0.229 0.235 17 11.135 0.323 0.245 1.966 1.972 1.968 1.978 1.963 0.009 0.009 0.010 0.007 0.009 0.231 0.231 0.217 18 11.127 0.326 0.242 1.955 1.977 1.967 1.976 1.967 0.009 0.008 0.010 0.009 0.009 0.214 0.230 0.228 19 11.127 0.320 0.249 1.951 1.974 1.961 1.973 1.953 0.011 0.009 0.011 0.010 0.011 0.231 0.232 0.230 20 11.136 0.319 0.250 1.969 1.976 1.970 1.977 1.957 0.008 0.008 0.010 0.007 0.009 0.225 0.233 0.219 21 11.137 0.329 0.246 1.939 1.973 1.963 1.978 1.965 0.010 0.010 0.011 0.009 0.011 0.234 0.234 0.225 22 11.191 0.117 0.417 1.980 1.977 1.979 1.968 1.973 0.005 0.006 0.005 0.007 0.007 0.246 0.249 0.255 23 11.128 0.314 0.251 1.949 1.974 1.963 1.972 1.958 0.011 0.009 0.011 0.009 0.011 0.232 0.234 0.229 24 11.206 0.369 0.255 1.967 1.981 1.974 1.978 1.963 0.007 0.006 0.008 0.004 0.008 0.236 0.224 0.226 37 11.202 0.378 0.222 1.976 1.980 1.973 1.977 1.976 0.005 0.005 0.007 0.006 0.005 0.225 0.230 0.238 38 11.182 0.353 0.229 1.975 1.978 1.973 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.237 0.226 0.228 39 11.173 0.292 0.274 1.977 1.979 1.971 1.977 1.972 0.005 0.004 0.006 0.005 0.006 0.235 0.236 0.235 40 11.187 0.371 0.219 1.974 1.978 1.972 1.978 1.975 0.006 0.006 0.008 0.005 0.006 0.233 0.225 0.229 41 11.195 0.383 0.212 1.975 1.979 1.974 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.230 0.225 0.233 42 11.196 0.386 0.211 1.975 1.980 1.975 1.979 1.973 0.006 0.005 0.008 0.005 0.006 0.233 0.223 0.231 43 11.186 0.367 0.221 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.232 0.223 0.234 44 11.217 0.404 0.208 1.977 1.979 1.975 1.978 1.974 0.006 0.006 0.008 0.006 0.006 0.235 0.229 0.227 45 11.176 0.348 0.231 1.974 1.978 1.972 1.977 1.974 0.006 0.005 0.007 0.006 0.006 0.230 0.224 0.236 46 11.195 0.379 0.215 1.974 1.978 1.974 1.979 1.973 0.006 0.006 0.007 0.005 0.006 0.229 0.227 0.235 47 11.209 0.405 0.203 1.973 1.979 1.975 1.980 1.978 0.006 0.006 0.008 0.006 0.006 0.222 0.224 0.239 48 11.182 0.252 0.320 1.977 1.971 1.964 1.978 1.975 0.005 0.005 0.006 0.005 0.004 0.242 0.243 0.234 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 0.228 0.232 62 11.172 0.321 0.244 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.233 0.232 63 11.170 0.329 0.238 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 64 11.175 0.332 0.237 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 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 0.232 66 11.139 0.310 0.243 1.976 1.979 1.975 1.979 1.975 0.005 0.005 0.007 0.005 0.005 0.228 0.218 0.228 67 11.172 0.338 0.234 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 11.181 0.348 0.228 1.976 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.232 0.230 0.231 69 11.180 0.343 0.232 1.976 1.980 1.973 1.979 1.976 0.006 0.005 0.006 0.005 0.006 0.233 0.231 0.230 70 11.177 0.332 0.240 1.976 1.980 1.973 1.979 1.976 0.005 0.004 0.006 0.005 0.006 0.229 0.233 0.232 71 11.175 0.344 0.230 1.976 1.980 1.973 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.228 72 11.176 0.348 0.227 1.976 1.980 1.973 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.229 0.229 0.231 85 11.171 0.321 0.244 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 11.169 0.319 0.245 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.232 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 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 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 0.321 0.244 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 91 11.182 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.227 0.228 0.228 92 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 93 11.184 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 0.229 0.228 95 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 96 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 0.228 109 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 1.959 0.473 0.036 0.185 0.256 0.184 0.103 0.063 0.114 0.130 0.098 0.057 0.122 0.137 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1420 MB siesta: ============================== Begin CG move = 59 ============================== outcoor: Atomic coordinates (fractional): 0.47696106 0.41854062 0.37762178 1 1 O 0.48103613 0.92022199 0.37401019 1 2 O 0.98634095 0.16917527 0.37516628 1 3 O 1.01499559 0.65999183 0.37947232 1 4 O 0.65057272 0.16838651 0.37604891 1 5 O 0.64768890 0.67651156 0.38026173 1 6 O 0.81598172 0.42303403 0.38047735 1 7 O 0.81782089 0.91985786 0.37550010 1 8 O 0.14840701 0.44432226 0.37562244 1 9 O 0.14957581 0.91688812 0.37934082 1 10 O 0.31375798 0.17237539 0.37634719 1 11 O 0.32410438 0.66654349 0.38641204 1 12 O 0.64981902 0.33785065 0.36900044 2 13 Zn 0.65021544 0.83759352 0.36744817 2 14 Zn 0.97618586 0.33585261 0.37029297 2 15 Zn 0.98537760 0.83718858 0.36677654 2 16 Zn 0.31567553 0.33695911 0.36480667 2 17 Zn 0.31304091 0.83078821 0.36945377 2 18 Zn 0.48145004 0.08903766 0.36603932 2 19 Zn 0.48862360 0.58616337 0.36975815 2 20 Zn 0.15214394 0.07904103 0.36727740 2 21 Zn 0.02076595 0.55145336 0.34394410 2 22 Zn 0.81696541 0.08657337 0.36569616 2 23 Zn 0.80433032 0.58720107 0.37188131 2 24 Zn 0.65213684 0.33112792 0.32454461 1 25 O 0.65425984 0.82894315 0.32330644 1 26 O 0.98608856 0.34627049 0.32603783 1 27 O 0.98410681 0.82983822 0.32378401 1 28 O 0.31810589 0.32854626 0.32231450 1 29 O 0.31459239 0.82982638 0.32546507 1 30 O 0.48466561 0.08206251 0.32253909 1 31 O 0.48859147 0.58320330 0.32546254 1 32 O 0.15015937 0.08266217 0.32298990 1 33 O 0.14901659 0.58460292 0.31278762 1 34 O 0.81996349 0.08493886 0.32224282 1 35 O 0.83191561 0.58098569 0.32609197 1 36 O 0.81522373 0.41106983 0.30939711 2 37 Zn 0.81788028 0.91776576 0.30961600 2 38 Zn 0.15400933 0.40483142 0.30746878 2 39 Zn 0.15159715 0.91397604 0.30973548 2 40 Zn 0.48573030 0.41414294 0.31055266 2 41 Zn 0.48363698 0.91244695 0.31140987 2 42 Zn 0.65084615 0.16464809 0.30912533 2 43 Zn 0.65164942 0.66361475 0.30948375 2 44 Zn 0.31782738 0.16151462 0.30864455 2 45 Zn 0.32863302 0.66976038 0.30850002 2 46 Zn 0.98575052 0.17282606 0.30961131 2 47 Zn 0.96720438 0.68385806 0.30420913 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 0.17102445 0.58941773 0.38712054 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 -7.3122 D Electric field for dipole correction = 0.000000 -0.000000 0.002021 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117980.8233 -117980.6824 -117980.7670 0.0494 -5.1463 Dipole moment in unit cell = -0.0000 0.0000 -24.6081 D Electric field for dipole correction = 0.000000 -0.000000 0.006802 Ry/Bohr/e siesta: 2 -118009.9130 -117979.2941 -117979.3833 1.7929 -2.6737 Dipole moment in unit cell = -0.0000 0.0000 -7.5381 D Electric field for dipole correction = 0.000000 -0.000000 0.002084 Ry/Bohr/e siesta: 3 -117980.8059 -117980.6774 -117980.7513 0.0516 -5.1286 Dipole moment in unit cell = -0.0000 0.0000 -7.6152 D Electric field for dipole correction = 0.000000 -0.000000 0.002105 Ry/Bohr/e siesta: 4 -117980.8045 -117980.6763 -117980.7622 0.0516 -5.1215 Dipole moment in unit cell = -0.0000 0.0000 -7.7202 D Electric field for dipole correction = 0.000000 -0.000000 0.002134 Ry/Bohr/e siesta: 5 -117980.8041 -117980.6773 -117980.7617 0.0502 -5.1114 Dipole moment in unit cell = -0.0000 0.0000 -7.6838 D Electric field for dipole correction = 0.000000 -0.000000 0.002124 Ry/Bohr/e siesta: 6 -117980.8011 -117980.6924 -117980.7752 0.0402 -5.1201 Dipole moment in unit cell = -0.0000 0.0000 -7.7413 D Electric field for dipole correction = 0.000000 -0.000000 0.002140 Ry/Bohr/e siesta: 7 -117980.8004 -117980.7110 -117980.7955 0.0283 -5.1206 Dipole moment in unit cell = -0.0000 0.0000 -7.9717 D Electric field for dipole correction = 0.000000 -0.000000 0.002203 Ry/Bohr/e siesta: 8 -117980.8021 -117980.7432 -117980.8280 0.0091 -5.1101 Dipole moment in unit cell = -0.0000 0.0000 -7.9664 D Electric field for dipole correction = 0.000000 -0.000000 0.002202 Ry/Bohr/e siesta: 9 -117980.8020 -117980.7469 -117980.8294 0.0078 -5.1119 Dipole moment in unit cell = -0.0000 0.0000 -7.8329 D Electric field for dipole correction = 0.000000 -0.000000 0.002165 Ry/Bohr/e siesta: 10 -117980.8000 -117980.7587 -117980.8412 0.0082 -5.1274 Dipole moment in unit cell = -0.0000 0.0000 -7.8121 D Electric field for dipole correction = 0.000000 -0.000000 0.002159 Ry/Bohr/e siesta: 11 -117980.7997 -117980.7630 -117980.8465 0.0066 -5.1297 Dipole moment in unit cell = -0.0000 0.0000 -7.7842 D Electric field for dipole correction = 0.000000 -0.000000 0.002152 Ry/Bohr/e siesta: 12 -117980.7994 -117980.7670 -117980.8507 0.0029 -5.1312 Dipole moment in unit cell = -0.0000 0.0000 -7.7598 D Electric field for dipole correction = 0.000000 -0.000000 0.002145 Ry/Bohr/e siesta: 13 -117980.7990 -117980.7724 -117980.8563 0.0045 -5.1287 Dipole moment in unit cell = -0.0000 0.0000 -7.7653 D Electric field for dipole correction = 0.000000 -0.000000 0.002146 Ry/Bohr/e siesta: 14 -117980.7990 -117980.7729 -117980.8571 0.0028 -5.1272 Dipole moment in unit cell = -0.0000 0.0000 -7.7726 D Electric field for dipole correction = 0.000000 -0.000000 0.002148 Ry/Bohr/e siesta: 15 -117980.7990 -117980.7768 -117980.8608 0.0022 -5.1229 Dipole moment in unit cell = -0.0000 0.0000 -7.7772 D Electric field for dipole correction = 0.000000 -0.000000 0.002150 Ry/Bohr/e siesta: 16 -117980.7990 -117980.7780 -117980.8618 0.0016 -5.1215 Dipole moment in unit cell = -0.0000 0.0000 -7.7659 D Electric field for dipole correction = 0.000000 -0.000000 0.002147 Ry/Bohr/e siesta: 17 -117980.7990 -117980.7837 -117980.8674 0.0011 -5.1219 Dipole moment in unit cell = -0.0000 0.0000 -7.7692 D Electric field for dipole correction = 0.000000 -0.000000 0.002147 Ry/Bohr/e siesta: 18 -117980.7990 -117980.7855 -117980.8693 0.0007 -5.1210 Dipole moment in unit cell = -0.0000 0.0000 -7.7647 D Electric field for dipole correction = 0.000000 -0.000000 0.002146 Ry/Bohr/e siesta: 19 -117980.7990 -117980.7864 -117980.8702 0.0007 -5.1218 Dipole moment in unit cell = -0.0000 0.0000 -7.7613 D Electric field for dipole correction = 0.000000 -0.000000 0.002145 Ry/Bohr/e siesta: 20 -117980.7990 -117980.7880 -117980.8718 0.0006 -5.1222 Dipole moment in unit cell = -0.0000 0.0000 -7.7631 D Electric field for dipole correction = 0.000000 -0.000000 0.002146 Ry/Bohr/e siesta: 21 -117980.7990 -117980.7907 -117980.8746 0.0004 -5.1219 Dipole moment in unit cell = -0.0000 0.0000 -7.7617 D Electric field for dipole correction = 0.000000 -0.000000 0.002145 Ry/Bohr/e siesta: E_KS(eV) = -117980.7921 siesta: Atomic forces (eV/Ang): 1 0.270900 -0.008257 0.005966 2 -0.049458 0.068924 0.005720 3 -0.011008 -0.114886 0.043611 4 -0.709934 0.127580 -0.383600 5 -0.010323 0.072672 -0.013805 6 0.070136 -0.032739 0.173056 7 -0.008837 -0.075712 -0.019050 8 0.221185 -0.110365 0.043381 9 -0.002050 -0.365987 -0.152359 10 -0.027527 -0.174590 -0.040424 11 -0.006353 -0.014814 -0.142005 12 -0.495230 -0.069327 -0.066298 13 -0.104188 0.034588 0.089689 14 0.009890 0.256791 -0.106214 15 0.148814 -0.058282 0.041877 16 0.029707 0.033445 0.243239 17 0.018989 0.098137 0.277336 18 0.174643 -0.177342 0.048037 19 0.056470 -0.170266 0.017437 20 -0.225799 0.106737 -0.135029 21 -0.129168 0.200269 0.053818 22 0.843256 -0.814005 0.037620 23 0.173321 0.126633 0.082660 24 -0.034418 0.316934 0.520569 25 -0.039635 0.028161 -0.116554 26 0.015834 0.000715 -0.000647 27 -0.009199 -0.227624 -0.052066 28 0.009566 0.634711 0.387466 29 0.002953 0.117106 0.165029 30 0.097598 -0.093148 -0.023712 31 0.019568 -0.038907 -0.009530 32 -0.160537 -0.045474 -0.143675 33 -0.121982 -0.037459 -0.023484 34 -0.475198 0.048378 0.806132 35 0.060719 0.164588 -0.051365 36 -0.356146 0.044494 -0.203190 37 -0.098358 0.267499 -0.042881 38 -0.098447 0.188273 0.059040 39 0.153499 0.194562 0.019145 40 0.053674 -0.003369 -0.026803 41 -0.004123 0.059359 -0.046183 42 0.018351 -0.025421 -0.201674 43 -0.012977 0.095541 -0.053466 44 0.031829 -0.139628 -0.004271 45 -0.037139 0.083129 -0.000276 46 -0.377600 -0.111899 0.186908 47 -0.017801 -0.186743 0.079710 48 0.220358 -0.399350 0.682140 49 0.023864 0.106765 0.514721 50 0.095623 -0.122504 0.317776 51 -0.079952 -0.311769 -0.755719 52 -0.062260 -0.094530 0.434962 53 0.053949 0.060609 0.606809 54 -0.030324 -0.086395 0.678756 55 0.035255 0.066089 0.485059 56 0.196609 -0.138926 0.883566 57 0.016032 0.203189 0.674294 58 -0.270939 0.063670 -1.836334 59 -0.050460 0.006563 0.378594 60 0.238526 0.130054 0.209410 61 -0.052137 0.060247 0.119477 62 -0.163175 -0.076987 -0.210023 63 0.024722 -0.038454 0.138076 64 -0.096321 -0.025250 0.010900 65 0.038857 0.044880 0.091378 66 0.236577 -0.054241 0.425496 67 0.061591 -0.055854 -0.084335 68 0.115047 -0.013167 -0.069553 69 0.071932 -0.087202 -0.212765 70 0.017907 0.259778 -0.327924 71 -0.125880 -0.111115 -0.079792 72 -0.112899 0.109662 -0.006152 73 0.016739 -0.002542 -0.038666 74 0.022837 0.008538 0.037213 75 0.003239 0.010045 -0.068316 76 0.023239 0.011346 -0.039490 77 -0.015236 -0.002653 -0.034852 78 -0.042777 0.021932 0.034256 79 -0.000825 0.013023 -0.013964 80 -0.022752 -0.001256 -0.027729 81 -0.019420 0.023362 0.010510 82 0.002011 -0.025498 0.045674 83 0.023652 0.018621 0.010764 84 0.022863 -0.024437 0.016009 85 0.001902 0.030846 0.092336 86 0.004599 0.044414 0.038650 87 0.008898 0.038581 0.108181 88 0.018877 0.052748 0.105446 89 -0.012883 0.025882 0.110899 90 -0.026142 0.043529 0.082212 91 0.011888 -0.038452 -0.102291 92 0.022944 -0.012587 -0.110268 93 -0.005137 -0.039254 -0.122385 94 -0.011598 -0.008732 -0.110634 95 -0.007828 -0.021475 -0.100223 96 -0.012112 -0.003821 -0.086722 97 -0.002908 0.022592 0.149786 98 -0.003663 0.016870 0.157971 99 -0.000224 0.024778 0.156102 100 -0.000812 0.020670 0.168110 101 0.003701 0.023205 0.151726 102 0.006077 0.019260 0.160176 103 0.004060 -0.012741 0.019377 104 0.004807 -0.020868 0.017866 105 -0.000290 -0.015879 0.010883 106 0.001113 -0.020642 0.008309 107 -0.003295 -0.011659 0.019593 108 -0.004734 -0.018970 0.015654 109 -0.000700 -0.170889 -0.166343 110 -0.000016 -0.170918 -0.170280 111 0.002512 -0.169171 -0.168556 112 0.003545 -0.168668 -0.174358 113 -0.002941 -0.167533 -0.169320 114 -0.004554 -0.170153 -0.175265 115 -0.000507 0.066502 -0.204404 116 -0.000104 0.073816 -0.206326 117 -0.003296 0.066722 -0.201799 118 -0.003793 0.070399 -0.204028 119 0.003442 0.064120 -0.202506 120 0.002028 0.072420 -0.200812 121 0.000038 0.067621 -0.342533 122 -0.000091 0.066167 -0.338812 123 0.000716 0.068727 -0.336173 124 0.001291 0.067097 -0.334760 125 -0.000788 0.067620 -0.349748 126 -0.000902 0.064496 -0.349445 127 0.000011 -0.030097 -0.205601 128 -0.000037 -0.030786 -0.207828 129 0.000095 -0.030735 -0.210528 130 0.000158 -0.031021 -0.210076 131 -0.000087 -0.028702 -0.197266 132 -0.000184 -0.029070 -0.196217 133 0.635686 0.426576 0.044025 ---------------------------------------- Tot -0.097702 0.002061 -0.209091 ---------------------------------------- Max 1.836334 Res 0.208227 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.843256 constrained Stress-tensor-Voigt (kbar): -18.92 -19.06 -9.59 0.24 -0.37 0.18 (Free)E + p*V (eV/cell) -117928.4252 Target enthalpy (eV/cell) -117980.8760 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 1.849 -0.028 1.632 1.895 1.673 -0.076 -0.140 -0.080 0.006 0.006 0.004 0.006 0.006 2 6.741 1.845 -0.026 1.640 1.884 1.657 -0.078 -0.133 -0.078 0.006 0.006 0.003 0.006 0.007 3 6.748 1.843 -0.026 1.664 1.909 1.619 -0.073 -0.138 -0.078 0.006 0.006 0.003 0.006 0.007 4 6.766 1.825 -0.025 1.736 1.728 1.753 -0.093 -0.085 -0.101 0.007 0.005 0.004 0.006 0.006 5 6.730 1.849 -0.026 1.641 1.901 1.620 -0.076 -0.135 -0.073 0.007 0.006 0.004 0.006 0.006 6 6.777 1.849 -0.031 1.638 1.912 1.670 -0.076 -0.140 -0.075 0.007 0.006 0.004 0.006 0.007 7 6.774 1.845 -0.029 1.635 1.924 1.667 -0.071 -0.146 -0.081 0.007 0.006 0.004 0.006 0.007 8 6.749 1.847 -0.027 1.650 1.906 1.633 -0.078 -0.137 -0.074 0.007 0.006 0.004 0.006 0.006 9 6.777 1.818 -0.023 1.745 1.763 1.729 -0.103 -0.090 -0.089 0.004 0.007 0.003 0.005 0.009 10 6.761 1.854 -0.030 1.672 1.903 1.627 -0.078 -0.141 -0.075 0.006 0.006 0.004 0.006 0.006 11 6.731 1.854 -0.027 1.650 1.888 1.623 -0.074 -0.134 -0.076 0.006 0.006 0.004 0.006 0.007 12 6.772 1.804 -0.012 1.706 1.773 1.731 -0.081 -0.085 -0.090 0.008 0.004 0.004 0.005 0.005 25 6.791 1.860 -0.040 1.747 1.750 1.742 -0.099 -0.106 -0.095 0.006 0.007 0.006 0.007 0.006 26 6.793 1.859 -0.040 1.735 1.764 1.746 -0.096 -0.109 -0.099 0.006 0.007 0.005 0.008 0.006 27 6.801 1.875 -0.049 1.754 1.752 1.748 -0.110 -0.108 -0.098 0.008 0.008 0.007 0.007 0.006 28 6.812 1.860 -0.044 1.752 1.751 1.768 -0.097 -0.107 -0.106 0.006 0.007 0.006 0.008 0.007 29 6.819 1.860 -0.045 1.768 1.763 1.751 -0.104 -0.110 -0.100 0.007 0.008 0.006 0.008 0.007 30 6.788 1.860 -0.040 1.749 1.739 1.746 -0.097 -0.104 -0.098 0.006 0.007 0.006 0.008 0.006 31 6.806 1.860 -0.043 1.757 1.757 1.749 -0.101 -0.109 -0.099 0.007 0.008 0.005 0.008 0.007 32 6.780 1.861 -0.039 1.743 1.741 1.738 -0.098 -0.103 -0.094 0.006 0.007 0.006 0.007 0.006 33 6.787 1.859 -0.039 1.742 1.753 1.741 -0.097 -0.107 -0.097 0.006 0.007 0.005 0.007 0.006 34 6.784 1.873 -0.047 1.746 1.777 1.710 -0.103 -0.103 -0.100 0.007 0.007 0.006 0.006 0.007 35 6.806 1.860 -0.043 1.748 1.765 1.751 -0.099 -0.110 -0.100 0.006 0.008 0.005 0.008 0.006 36 6.793 1.886 -0.055 1.785 1.744 1.718 -0.109 -0.109 -0.104 0.008 0.007 0.008 0.007 0.007 49 6.818 1.855 -0.042 1.765 1.747 1.770 -0.104 -0.102 -0.105 0.007 0.008 0.006 0.008 0.007 50 6.820 1.855 -0.042 1.769 1.754 1.763 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.835 1.857 -0.046 1.779 1.760 1.767 -0.109 -0.103 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.817 1.854 -0.041 1.768 1.751 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.812 1.855 -0.040 1.760 1.753 1.760 -0.102 -0.105 -0.102 0.007 0.007 0.006 0.007 0.006 54 6.806 1.855 -0.040 1.758 1.752 1.753 -0.101 -0.105 -0.100 0.007 0.007 0.006 0.007 0.006 55 6.813 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 6.808 1.857 -0.041 1.761 1.748 1.758 -0.102 -0.106 -0.101 0.007 0.007 0.006 0.007 0.007 57 6.809 1.856 -0.041 1.756 1.751 1.762 -0.101 -0.107 -0.102 0.006 0.007 0.006 0.008 0.007 58 6.854 1.861 -0.051 1.784 1.756 1.790 -0.112 -0.100 -0.113 0.007 0.009 0.007 0.009 0.008 59 6.817 1.856 -0.042 1.761 1.758 1.762 -0.103 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 60 6.819 1.856 -0.042 1.758 1.763 1.764 -0.103 -0.109 -0.103 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 6.831 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 75 6.830 1.855 -0.043 1.770 1.765 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.830 1.855 -0.043 1.770 1.766 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 1.854 -0.043 1.772 1.763 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 1.765 1.749 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 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 81 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 82 6.817 1.855 -0.041 1.765 1.747 1.769 -0.104 -0.102 -0.106 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 1.765 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 1.788 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 1.736 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 1.736 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 11.146 0.340 0.237 1.962 1.978 1.967 1.977 1.953 0.010 0.008 0.010 0.008 0.010 0.229 0.229 0.229 14 11.124 0.313 0.253 1.956 1.974 1.964 1.975 1.947 0.011 0.009 0.011 0.009 0.011 0.227 0.235 0.231 15 11.164 0.344 0.244 1.964 1.977 1.971 1.983 1.963 0.009 0.007 0.008 0.005 0.008 0.243 0.227 0.214 16 11.148 0.341 0.237 1.960 1.980 1.971 1.972 1.969 0.008 0.007 0.009 0.008 0.009 0.211 0.230 0.235 17 11.137 0.324 0.244 1.966 1.972 1.968 1.978 1.964 0.009 0.009 0.010 0.007 0.009 0.231 0.231 0.216 18 11.127 0.327 0.242 1.955 1.977 1.967 1.976 1.967 0.009 0.008 0.010 0.009 0.009 0.214 0.230 0.228 19 11.128 0.320 0.249 1.951 1.974 1.962 1.973 1.953 0.011 0.009 0.011 0.010 0.011 0.231 0.232 0.230 20 11.136 0.321 0.248 1.969 1.976 1.970 1.977 1.957 0.008 0.008 0.009 0.007 0.009 0.225 0.233 0.219 21 11.138 0.329 0.246 1.940 1.973 1.963 1.977 1.965 0.010 0.009 0.011 0.009 0.011 0.234 0.234 0.225 22 11.198 0.132 0.411 1.980 1.977 1.978 1.968 1.974 0.005 0.006 0.006 0.007 0.007 0.245 0.249 0.254 23 11.129 0.315 0.251 1.949 1.974 1.964 1.972 1.958 0.011 0.009 0.011 0.009 0.011 0.232 0.234 0.229 24 11.205 0.366 0.255 1.967 1.981 1.974 1.978 1.963 0.007 0.006 0.008 0.004 0.008 0.237 0.225 0.226 37 11.204 0.383 0.219 1.976 1.980 1.973 1.977 1.976 0.005 0.005 0.007 0.006 0.005 0.224 0.229 0.238 38 11.183 0.356 0.227 1.975 1.978 1.974 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.236 0.226 0.229 39 11.171 0.289 0.276 1.977 1.979 1.970 1.977 1.972 0.005 0.004 0.006 0.005 0.006 0.234 0.236 0.235 40 11.188 0.374 0.217 1.974 1.978 1.972 1.978 1.975 0.006 0.006 0.008 0.005 0.006 0.233 0.225 0.229 41 11.196 0.385 0.211 1.975 1.979 1.974 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.230 0.225 0.233 42 11.196 0.386 0.211 1.975 1.980 1.975 1.979 1.973 0.006 0.005 0.008 0.005 0.006 0.233 0.223 0.231 43 11.186 0.367 0.220 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.231 0.223 0.234 44 11.218 0.404 0.208 1.977 1.979 1.975 1.978 1.974 0.006 0.006 0.008 0.006 0.006 0.235 0.229 0.227 45 11.176 0.350 0.230 1.974 1.979 1.972 1.977 1.974 0.006 0.005 0.007 0.006 0.006 0.230 0.225 0.236 46 11.193 0.378 0.216 1.974 1.978 1.974 1.979 1.973 0.006 0.006 0.007 0.005 0.006 0.229 0.227 0.234 47 11.209 0.404 0.204 1.973 1.979 1.975 1.980 1.978 0.006 0.006 0.008 0.006 0.006 0.222 0.224 0.239 48 11.186 0.253 0.319 1.977 1.972 1.963 1.978 1.975 0.005 0.005 0.006 0.005 0.004 0.242 0.245 0.235 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 0.233 62 11.173 0.321 0.244 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.233 0.232 63 11.170 0.330 0.238 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 11.175 0.332 0.237 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 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 11.138 0.310 0.244 1.976 1.979 1.975 1.979 1.975 0.005 0.005 0.007 0.005 0.005 0.228 0.218 0.228 67 11.172 0.338 0.234 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 11.181 0.348 0.229 1.976 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.232 0.230 0.231 69 11.180 0.343 0.232 1.976 1.980 1.973 1.979 1.976 0.006 0.005 0.006 0.005 0.006 0.233 0.231 0.230 70 11.177 0.332 0.239 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.233 0.232 71 11.175 0.345 0.229 1.976 1.980 1.973 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.228 72 11.176 0.348 0.227 1.976 1.980 1.973 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.229 0.229 0.232 85 11.171 0.321 0.244 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 11.169 0.319 0.245 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.232 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 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 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 0.321 0.244 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 91 11.182 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.227 0.228 0.228 92 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 93 11.184 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 0.229 0.228 95 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 96 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 0.228 109 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 0.200 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 1.956 0.480 0.036 0.186 0.253 0.187 0.103 0.063 0.113 0.128 0.096 0.057 0.119 0.135 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 19. Mean atomic displacement = 0.0327 * Maximum dynamic memory allocated = 1425 MB siesta: ============================== Begin CG move = 60 ============================== outcoor: Atomic coordinates (fractional): 0.47828975 0.41875216 0.37748569 1 1 O 0.48096162 0.92054526 0.37383247 1 2 O 0.98630802 0.16920924 0.37518103 1 3 O 1.01102381 0.66015128 0.37885925 1 4 O 0.65074137 0.16845054 0.37602568 1 5 O 0.64657099 0.67692142 0.38045187 1 6 O 0.81626870 0.42249152 0.38052692 1 7 O 0.81864181 0.91948497 0.37550281 1 8 O 0.14898929 0.44265548 0.37500130 1 9 O 0.14927828 0.91584669 0.37915329 1 10 O 0.31334982 0.17260251 0.37602242 1 11 O 0.32162017 0.66681137 0.38669493 1 12 O 0.64968396 0.33776705 0.36923364 2 13 Zn 0.65019897 0.83855054 0.36737129 2 14 Zn 0.97602239 0.33522960 0.37051132 2 15 Zn 0.98533891 0.83629075 0.36703089 2 16 Zn 0.31572047 0.33757386 0.36508300 2 17 Zn 0.31386989 0.83039088 0.36951510 2 18 Zn 0.48154698 0.08861465 0.36601213 2 19 Zn 0.48779599 0.58643082 0.36957508 2 20 Zn 0.15128491 0.07966820 0.36740963 2 21 Zn 0.01966380 0.54257126 0.34402100 2 22 Zn 0.81772997 0.08686718 0.36584653 2 23 Zn 0.80263184 0.58820184 0.37294470 2 24 Zn 0.65202689 0.33162404 0.32427935 1 25 O 0.65445949 0.82858690 0.32327846 1 26 O 0.98555900 0.34518311 0.32590212 1 27 O 0.98395832 0.83354274 0.32402647 1 28 O 0.31886224 0.32845054 0.32229218 1 29 O 0.31511594 0.82949118 0.32537975 1 30 O 0.48488908 0.08189857 0.32257201 1 31 O 0.48790745 0.58283531 0.32519984 1 32 O 0.14971716 0.08211082 0.32296489 1 33 O 0.14493315 0.58550268 0.31422173 1 34 O 0.81986452 0.08557875 0.32215690 1 35 O 0.83102256 0.58082986 0.32577812 1 36 O 0.81449272 0.41198701 0.30934124 2 37 Zn 0.81721491 0.91933993 0.30953969 2 38 Zn 0.15520019 0.40614661 0.30758811 2 39 Zn 0.15174671 0.91387436 0.30973552 2 40 Zn 0.48567196 0.41440882 0.31041642 2 41 Zn 0.48397554 0.91234989 0.31117090 2 42 Zn 0.65064285 0.16542219 0.30897914 2 43 Zn 0.65171838 0.66315606 0.30946234 2 44 Zn 0.31781186 0.16174012 0.30855544 2 45 Zn 0.32488916 0.66894869 0.30885643 2 46 Zn 0.98565030 0.17272072 0.30962036 2 47 Zn 0.96825450 0.68467634 0.30484784 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 0.17375012 0.59247607 0.38582252 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 -7.9202 D Electric field for dipole correction = 0.000000 -0.000000 0.002189 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.0780 -117981.0155 -117981.0993 0.1517 -5.0691 Dipole moment in unit cell = -0.0000 0.0000 -5.5216 D Electric field for dipole correction = 0.000000 -0.000000 0.001526 Ry/Bohr/e siesta: 2 -117985.0672 -117980.5895 -117980.6766 1.7379 -4.9383 Dipole moment in unit cell = -0.0000 0.0000 -7.6736 D Electric field for dipole correction = 0.000000 -0.000000 0.002121 Ry/Bohr/e siesta: 3 -117981.0684 -117981.0174 -117981.0669 0.0719 -5.1078 Dipole moment in unit cell = -0.0000 0.0000 -7.7176 D Electric field for dipole correction = 0.000000 -0.000000 0.002133 Ry/Bohr/e siesta: 4 -117981.0583 -117981.0179 -117981.1073 0.0636 -5.1061 Dipole moment in unit cell = -0.0000 0.0000 -7.6688 D Electric field for dipole correction = 0.000000 -0.000000 0.002120 Ry/Bohr/e siesta: 5 -117981.0623 -117981.0178 -117981.1053 0.0714 -5.1132 Dipole moment in unit cell = -0.0000 0.0000 -7.7111 D Electric field for dipole correction = 0.000000 -0.000000 0.002131 Ry/Bohr/e siesta: 6 -117981.0447 -117981.0185 -117981.1071 0.0551 -5.1207 Dipole moment in unit cell = -0.0000 0.0000 -7.6495 D Electric field for dipole correction = 0.000000 -0.000000 0.002114 Ry/Bohr/e siesta: 7 -117981.0477 -117981.0169 -117981.1015 0.0613 -5.1330 Dipole moment in unit cell = -0.0000 0.0000 -7.7041 D Electric field for dipole correction = 0.000000 -0.000000 0.002129 Ry/Bohr/e siesta: 8 -117981.0390 -117981.0160 -117981.1002 0.0258 -5.1258 Dipole moment in unit cell = -0.0000 0.0000 -7.6551 D Electric field for dipole correction = 0.000000 -0.000000 0.002116 Ry/Bohr/e siesta: 9 -117981.0430 -117981.0129 -117981.0967 0.0973 -5.1243 Dipole moment in unit cell = -0.0000 0.0000 -7.6873 D Electric field for dipole correction = 0.000000 -0.000000 0.002125 Ry/Bohr/e siesta: 10 -117981.0393 -117981.0127 -117981.0991 0.0696 -5.1185 Dipole moment in unit cell = -0.0000 0.0000 -7.7330 D Electric field for dipole correction = 0.000000 -0.000000 0.002137 Ry/Bohr/e siesta: 11 -117981.0369 -117981.0114 -117981.0978 0.0267 -5.1114 Dipole moment in unit cell = -0.0000 0.0000 -7.6900 D Electric field for dipole correction = 0.000000 -0.000000 0.002126 Ry/Bohr/e siesta: 12 -117981.0383 -117981.0109 -117981.0962 0.0399 -5.1193 Dipole moment in unit cell = -0.0000 0.0000 -7.7160 D Electric field for dipole correction = 0.000000 -0.000000 0.002133 Ry/Bohr/e siesta: 13 -117981.0359 -117981.0113 -117981.0966 0.0294 -5.1157 Dipole moment in unit cell = -0.0000 0.0000 -7.7673 D Electric field for dipole correction = 0.000000 -0.000000 0.002147 Ry/Bohr/e siesta: 14 -117981.0328 -117981.0121 -117981.0976 0.0198 -5.1090 Dipole moment in unit cell = -0.0000 0.0000 -7.7579 D Electric field for dipole correction = 0.000000 -0.000000 0.002144 Ry/Bohr/e siesta: 15 -117981.0321 -117981.0131 -117981.0982 0.0146 -5.1108 Dipole moment in unit cell = -0.0000 0.0000 -7.7537 D Electric field for dipole correction = 0.000000 -0.000000 0.002143 Ry/Bohr/e siesta: 16 -117981.0306 -117981.0158 -117981.1011 0.0055 -5.1135 Dipole moment in unit cell = -0.0000 0.0000 -7.7536 D Electric field for dipole correction = 0.000000 -0.000000 0.002143 Ry/Bohr/e siesta: 17 -117981.0305 -117981.0173 -117981.1025 0.0075 -5.1141 Dipole moment in unit cell = -0.0000 0.0000 -7.7515 D Electric field for dipole correction = 0.000000 -0.000000 0.002143 Ry/Bohr/e siesta: 18 -117981.0303 -117981.0183 -117981.1035 0.0072 -5.1150 Dipole moment in unit cell = -0.0000 0.0000 -7.7425 D Electric field for dipole correction = 0.000000 -0.000000 0.002140 Ry/Bohr/e siesta: 19 -117981.0300 -117981.0191 -117981.1042 0.0062 -5.1162 Dipole moment in unit cell = -0.0000 0.0000 -7.7368 D Electric field for dipole correction = 0.000000 -0.000000 0.002138 Ry/Bohr/e siesta: 20 -117981.0295 -117981.0219 -117981.1072 0.0040 -5.1161 Dipole moment in unit cell = -0.0000 0.0000 -7.7452 D Electric field for dipole correction = 0.000000 -0.000000 0.002141 Ry/Bohr/e siesta: 21 -117981.0294 -117981.0229 -117981.1086 0.0036 -5.1146 Dipole moment in unit cell = -0.0000 0.0000 -7.7482 D Electric field for dipole correction = 0.000000 -0.000000 0.002142 Ry/Bohr/e siesta: 22 -117981.0294 -117981.0231 -117981.1088 0.0027 -5.1142 Dipole moment in unit cell = -0.0000 0.0000 -7.7519 D Electric field for dipole correction = 0.000000 -0.000000 0.002143 Ry/Bohr/e siesta: 23 -117981.0294 -117981.0236 -117981.1092 0.0015 -5.1137 Dipole moment in unit cell = -0.0000 0.0000 -7.7496 D Electric field for dipole correction = 0.000000 -0.000000 0.002142 Ry/Bohr/e siesta: 24 -117981.0294 -117981.0241 -117981.1097 0.0015 -5.1141 Dipole moment in unit cell = -0.0000 0.0000 -7.7490 D Electric field for dipole correction = 0.000000 -0.000000 0.002142 Ry/Bohr/e siesta: 25 -117981.0294 -117981.0247 -117981.1103 0.0013 -5.1142 Dipole moment in unit cell = -0.0000 0.0000 -7.7490 D Electric field for dipole correction = 0.000000 -0.000000 0.002142 Ry/Bohr/e siesta: 26 -117981.0294 -117981.0248 -117981.1104 0.0012 -5.1141 Dipole moment in unit cell = -0.0000 0.0000 -7.7515 D Electric field for dipole correction = 0.000000 -0.000000 0.002143 Ry/Bohr/e siesta: 27 -117981.0294 -117981.0262 -117981.1118 0.0009 -5.1140 Dipole moment in unit cell = -0.0000 0.0000 -7.7515 D Electric field for dipole correction = 0.000000 -0.000000 0.002143 Ry/Bohr/e siesta: 28 -117981.0294 -117981.0264 -117981.1120 0.0009 -5.1140 Dipole moment in unit cell = -0.0000 0.0000 -7.7485 D Electric field for dipole correction = 0.000000 -0.000000 0.002142 Ry/Bohr/e siesta: 29 -117981.0293 -117981.0275 -117981.1131 0.0006 -5.1145 Dipole moment in unit cell = -0.0000 0.0000 -7.7484 D Electric field for dipole correction = 0.000000 -0.000000 0.002142 Ry/Bohr/e siesta: 30 -117981.0293 -117981.0278 -117981.1135 0.0005 -5.1146 Dipole moment in unit cell = -0.0000 0.0000 -7.7494 D Electric field for dipole correction = 0.000000 -0.000000 0.002142 Ry/Bohr/e siesta: E_KS(eV) = -117981.0281 siesta: Atomic forces (eV/Ang): 1 0.121133 0.091791 0.050581 2 -0.059819 -0.013606 0.088698 3 -0.012818 -0.136762 0.120566 4 -0.005818 -0.293576 -0.266754 5 -0.020935 0.018898 -0.009602 6 -0.193553 0.170460 0.138623 7 -0.029761 0.088877 -0.040683 8 0.077327 0.006803 0.072533 9 0.066591 0.418904 0.081721 10 0.129530 -0.007804 -0.046973 11 0.059151 -0.059260 -0.062279 12 0.812121 0.535135 -0.201385 13 -0.006687 -0.001093 -0.023891 14 0.074585 0.006892 -0.097838 15 0.121670 -0.116100 0.074832 16 -0.005647 0.101515 0.151828 17 0.126333 -0.046155 0.152813 18 0.164422 0.006164 -0.035229 19 0.048451 0.019152 -0.016519 20 -0.206067 0.118541 -0.086370 21 0.021818 -0.113406 -0.008358 22 -0.038584 -0.678156 0.383120 23 0.000611 0.001938 -0.031003 24 0.290753 -0.035401 0.328148 25 -0.063012 -0.014711 0.006182 26 0.006973 0.067422 -0.002168 27 0.080598 -0.065756 -0.052584 28 -0.067904 0.317880 0.178941 29 -0.091197 0.166585 0.190677 30 0.073273 -0.066412 0.016304 31 -0.001668 -0.023761 -0.071658 32 -0.297387 0.042191 -0.086146 33 -0.014042 0.062398 -0.020544 34 -0.003881 0.091275 0.237417 35 -0.009444 0.233676 0.042494 36 -0.282211 0.070329 -0.029980 37 -0.048986 0.131419 -0.042681 38 -0.028724 0.112789 0.097450 39 0.171224 0.090237 -0.119072 40 0.081539 0.031177 -0.023905 41 0.035243 0.016807 -0.069465 42 0.002320 -0.014297 -0.075285 43 0.002765 0.104333 0.038663 44 0.060709 -0.101990 0.005045 45 -0.059105 -0.017361 0.071342 46 -0.010880 -0.095279 0.087001 47 0.026231 -0.200642 0.045006 48 0.221909 -0.147161 0.561391 49 0.023205 0.088985 0.447007 50 0.077504 -0.101896 0.281727 51 -0.061139 -0.246474 -0.615992 52 -0.043046 -0.091805 0.419526 53 0.040397 0.056701 0.553015 54 -0.029684 -0.075471 0.646883 55 0.023959 0.059089 0.443054 56 0.174925 -0.132551 0.844924 57 0.020643 0.200229 0.653244 58 -0.255127 0.096478 -1.344088 59 -0.046103 0.007843 0.356284 60 0.164974 0.084239 0.350722 61 -0.040684 0.061011 0.115750 62 -0.137971 -0.056313 -0.160854 63 0.026653 -0.033724 0.128348 64 -0.084650 -0.008827 0.033593 65 0.025126 0.039066 0.096143 66 0.197930 -0.019273 0.363696 67 0.073992 -0.057292 -0.089552 68 0.101084 -0.021319 -0.062393 69 0.044353 -0.090329 -0.193249 70 0.014068 0.217690 -0.296052 71 -0.109816 -0.097948 -0.076053 72 -0.096441 0.083770 -0.004533 73 0.014597 -0.001214 -0.040370 74 0.020840 0.007600 0.022925 75 0.002393 0.009479 -0.064083 76 0.019609 0.011530 -0.042009 77 -0.012339 -0.001569 -0.035947 78 -0.038455 0.016143 0.023972 79 -0.002947 0.011112 -0.008799 80 -0.018858 -0.000745 -0.024784 81 -0.013847 0.022301 0.010656 82 0.001472 -0.019561 0.036782 83 0.020394 0.015760 0.007651 84 0.019588 -0.020740 0.014445 85 0.001097 0.031015 0.094114 86 0.002963 0.043384 0.048381 87 0.007646 0.038041 0.106479 88 0.016387 0.049553 0.106778 89 -0.010875 0.027462 0.110172 90 -0.022073 0.040878 0.086827 91 0.009855 -0.034430 -0.102977 92 0.019036 -0.013860 -0.108886 93 -0.005381 -0.034762 -0.118063 94 -0.009220 -0.010241 -0.109083 95 -0.005569 -0.020104 -0.099302 96 -0.010566 -0.005278 -0.088434 97 -0.002529 0.022732 0.150322 98 -0.003254 0.017523 0.157126 99 -0.000094 0.024751 0.155824 100 -0.000437 0.020894 0.165473 101 0.003170 0.022890 0.151574 102 0.005199 0.019617 0.158724 103 0.003943 -0.013659 0.018064 104 0.004302 -0.020381 0.016891 105 -0.000671 -0.016269 0.010796 106 0.000776 -0.020200 0.008640 107 -0.002778 -0.012430 0.018515 108 -0.003940 -0.018490 0.015313 109 -0.000462 -0.170993 -0.166523 110 0.000203 -0.170567 -0.169793 111 0.002166 -0.169498 -0.168516 112 0.002875 -0.168547 -0.173306 113 -0.002797 -0.167991 -0.169192 114 -0.004070 -0.170020 -0.173956 115 -0.000632 0.067080 -0.204036 116 -0.000353 0.073273 -0.205446 117 -0.002801 0.067165 -0.201426 118 -0.003287 0.070108 -0.203726 119 0.003081 0.064642 -0.202579 120 0.001761 0.072116 -0.200841 121 -0.000036 0.067484 -0.342840 122 -0.000175 0.066180 -0.339341 123 0.000657 0.068543 -0.336603 124 0.001141 0.067112 -0.335426 125 -0.000684 0.067367 -0.350105 126 -0.000732 0.064547 -0.350088 127 0.000002 -0.030023 -0.205290 128 -0.000042 -0.030691 -0.207511 129 0.000101 -0.030706 -0.210217 130 0.000137 -0.030959 -0.209767 131 -0.000082 -0.028672 -0.196951 132 -0.000157 -0.028984 -0.195915 133 -1.387345 -0.716094 -0.079140 ---------------------------------------- Tot 0.041209 -0.072614 -0.152675 ---------------------------------------- Max 1.387345 Res 0.186578 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.387345 constrained Stress-tensor-Voigt (kbar): -19.47 -19.08 -9.12 -0.16 -0.29 0.38 (Free)E + p*V (eV/cell) -117928.5397 Target enthalpy (eV/cell) -117981.1138 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 1.848 -0.028 1.638 1.900 1.671 -0.076 -0.141 -0.080 0.006 0.006 0.004 0.006 0.006 2 6.747 1.844 -0.026 1.645 1.887 1.658 -0.078 -0.133 -0.078 0.007 0.006 0.003 0.006 0.007 3 6.758 1.842 -0.027 1.664 1.918 1.624 -0.073 -0.139 -0.079 0.006 0.006 0.003 0.006 0.007 4 6.752 1.819 -0.021 1.724 1.749 1.725 -0.089 -0.088 -0.093 0.007 0.005 0.004 0.005 0.006 5 6.731 1.849 -0.025 1.643 1.900 1.620 -0.076 -0.135 -0.073 0.007 0.006 0.004 0.006 0.006 6 6.780 1.849 -0.031 1.642 1.913 1.669 -0.077 -0.140 -0.074 0.007 0.006 0.004 0.006 0.007 7 6.775 1.845 -0.029 1.637 1.925 1.665 -0.073 -0.146 -0.080 0.007 0.006 0.004 0.006 0.007 8 6.749 1.847 -0.027 1.651 1.903 1.636 -0.079 -0.137 -0.074 0.007 0.006 0.004 0.006 0.007 9 6.765 1.815 -0.021 1.722 1.774 1.725 -0.095 -0.092 -0.090 0.004 0.006 0.003 0.005 0.009 10 6.760 1.852 -0.030 1.673 1.901 1.629 -0.079 -0.141 -0.075 0.006 0.006 0.004 0.006 0.006 11 6.732 1.852 -0.027 1.653 1.888 1.623 -0.075 -0.134 -0.076 0.006 0.006 0.004 0.006 0.007 12 6.803 1.813 -0.018 1.719 1.764 1.763 -0.083 -0.083 -0.100 0.009 0.004 0.004 0.005 0.006 25 6.791 1.860 -0.040 1.744 1.752 1.741 -0.098 -0.107 -0.094 0.006 0.007 0.006 0.007 0.006 26 6.791 1.859 -0.040 1.734 1.761 1.748 -0.096 -0.108 -0.099 0.006 0.007 0.005 0.008 0.006 27 6.802 1.877 -0.050 1.749 1.756 1.752 -0.110 -0.109 -0.099 0.008 0.008 0.007 0.007 0.006 28 6.810 1.860 -0.044 1.755 1.749 1.763 -0.097 -0.107 -0.105 0.006 0.007 0.006 0.008 0.007 29 6.817 1.860 -0.045 1.764 1.765 1.750 -0.104 -0.110 -0.099 0.007 0.008 0.006 0.008 0.007 30 6.787 1.860 -0.040 1.746 1.738 1.748 -0.097 -0.104 -0.098 0.006 0.007 0.006 0.008 0.006 31 6.803 1.860 -0.042 1.757 1.753 1.749 -0.101 -0.109 -0.099 0.007 0.008 0.005 0.008 0.006 32 6.781 1.860 -0.039 1.744 1.742 1.736 -0.098 -0.103 -0.095 0.006 0.007 0.005 0.007 0.006 33 6.785 1.859 -0.039 1.743 1.750 1.739 -0.097 -0.107 -0.096 0.006 0.007 0.005 0.007 0.006 34 6.799 1.871 -0.048 1.750 1.790 1.718 -0.106 -0.105 -0.102 0.007 0.007 0.006 0.006 0.007 35 6.806 1.860 -0.043 1.748 1.766 1.751 -0.099 -0.110 -0.100 0.007 0.008 0.005 0.008 0.007 36 6.791 1.884 -0.053 1.773 1.751 1.721 -0.106 -0.110 -0.104 0.007 0.007 0.008 0.007 0.007 49 6.819 1.855 -0.042 1.766 1.749 1.769 -0.104 -0.103 -0.105 0.007 0.008 0.006 0.008 0.007 50 6.820 1.855 -0.042 1.769 1.753 1.764 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.835 1.857 -0.045 1.779 1.759 1.769 -0.109 -0.103 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.816 1.855 -0.041 1.768 1.750 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.813 1.855 -0.041 1.761 1.753 1.760 -0.102 -0.105 -0.103 0.007 0.007 0.006 0.007 0.006 54 6.807 1.855 -0.040 1.760 1.751 1.755 -0.101 -0.105 -0.101 0.007 0.007 0.006 0.007 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 6.809 1.856 -0.041 1.760 1.750 1.758 -0.102 -0.106 -0.101 0.007 0.007 0.006 0.007 0.007 57 6.809 1.855 -0.041 1.756 1.752 1.762 -0.101 -0.107 -0.102 0.006 0.007 0.006 0.008 0.007 58 6.848 1.860 -0.049 1.779 1.758 1.786 -0.111 -0.102 -0.111 0.007 0.009 0.006 0.009 0.007 59 6.817 1.856 -0.042 1.762 1.758 1.762 -0.103 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 60 6.818 1.855 -0.042 1.757 1.763 1.763 -0.102 -0.109 -0.103 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 6.831 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 75 6.830 1.855 -0.043 1.770 1.765 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.830 1.855 -0.043 1.770 1.766 1.767 -0.107 -0.107 -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 1.854 -0.043 1.772 1.763 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 1.765 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 -0.042 1.765 1.749 1.767 -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 1.768 -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 1.748 1.768 -0.104 -0.102 -0.106 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 1.765 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 1.736 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 1.736 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 11.144 0.339 0.237 1.961 1.979 1.967 1.978 1.953 0.010 0.008 0.010 0.008 0.010 0.229 0.229 0.228 14 11.125 0.313 0.252 1.957 1.974 1.963 1.975 1.948 0.010 0.008 0.011 0.009 0.011 0.227 0.235 0.231 15 11.166 0.342 0.247 1.964 1.976 1.971 1.983 1.962 0.009 0.006 0.008 0.005 0.008 0.244 0.227 0.213 16 11.138 0.331 0.241 1.959 1.979 1.969 1.972 1.968 0.009 0.007 0.010 0.008 0.009 0.213 0.230 0.234 17 11.135 0.323 0.244 1.965 1.973 1.968 1.978 1.963 0.009 0.008 0.010 0.007 0.009 0.231 0.231 0.217 18 11.125 0.324 0.243 1.956 1.977 1.967 1.976 1.968 0.009 0.008 0.010 0.008 0.009 0.211 0.229 0.229 19 11.125 0.318 0.249 1.951 1.974 1.961 1.973 1.954 0.011 0.009 0.011 0.010 0.011 0.230 0.232 0.230 20 11.139 0.324 0.247 1.971 1.976 1.971 1.978 1.959 0.008 0.008 0.009 0.007 0.009 0.226 0.233 0.215 21 11.136 0.330 0.244 1.940 1.974 1.963 1.978 1.965 0.010 0.009 0.011 0.009 0.011 0.233 0.234 0.225 22 11.182 0.096 0.424 1.979 1.977 1.979 1.969 1.975 0.005 0.006 0.005 0.006 0.007 0.250 0.247 0.256 23 11.129 0.316 0.250 1.949 1.974 1.964 1.973 1.958 0.011 0.009 0.011 0.009 0.011 0.231 0.234 0.229 24 11.201 0.373 0.250 1.966 1.982 1.973 1.979 1.963 0.008 0.006 0.007 0.004 0.008 0.234 0.222 0.225 37 11.202 0.376 0.223 1.976 1.979 1.973 1.977 1.976 0.005 0.005 0.007 0.006 0.005 0.226 0.230 0.238 38 11.181 0.352 0.230 1.975 1.978 1.973 1.979 1.974 0.006 0.006 0.007 0.005 0.006 0.236 0.226 0.229 39 11.179 0.297 0.273 1.977 1.979 1.971 1.977 1.973 0.005 0.004 0.006 0.005 0.006 0.233 0.237 0.236 40 11.185 0.368 0.220 1.974 1.978 1.972 1.978 1.974 0.006 0.006 0.008 0.006 0.006 0.234 0.225 0.230 41 11.193 0.379 0.215 1.975 1.979 1.974 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.230 0.225 0.234 42 11.195 0.386 0.211 1.974 1.980 1.975 1.979 1.973 0.006 0.005 0.008 0.005 0.006 0.233 0.223 0.231 43 11.186 0.366 0.221 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.232 0.223 0.234 44 11.213 0.402 0.207 1.977 1.979 1.975 1.978 1.973 0.006 0.006 0.008 0.006 0.006 0.234 0.229 0.228 45 11.178 0.353 0.228 1.974 1.978 1.972 1.977 1.974 0.006 0.005 0.007 0.006 0.006 0.230 0.224 0.235 46 11.196 0.380 0.214 1.974 1.979 1.974 1.980 1.973 0.006 0.005 0.007 0.005 0.006 0.230 0.228 0.233 47 11.202 0.397 0.207 1.973 1.979 1.975 1.979 1.978 0.006 0.006 0.008 0.006 0.006 0.221 0.223 0.239 48 11.188 0.269 0.305 1.977 1.973 1.966 1.979 1.975 0.005 0.005 0.006 0.005 0.004 0.242 0.243 0.232 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 0.228 0.233 62 11.172 0.323 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.233 0.232 63 11.169 0.329 0.238 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 64 11.174 0.332 0.237 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 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 11.142 0.312 0.243 1.976 1.979 1.975 1.979 1.975 0.005 0.005 0.007 0.005 0.005 0.228 0.219 0.229 67 11.172 0.338 0.234 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 11.180 0.348 0.228 1.976 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.232 0.230 0.231 69 11.179 0.343 0.232 1.976 1.980 1.973 1.979 1.976 0.006 0.005 0.006 0.005 0.006 0.233 0.231 0.229 70 11.177 0.334 0.238 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.233 0.232 71 11.175 0.344 0.230 1.976 1.980 1.973 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.228 72 11.175 0.347 0.227 1.976 1.980 1.973 1.979 1.975 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 11.169 0.319 0.245 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.232 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 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 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 0.006 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 0.233 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 0.227 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 0.229 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 0.229 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 0.372 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 0.228 109 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 1.970 0.481 0.036 0.186 0.254 0.184 0.108 0.065 0.111 0.127 0.095 0.056 0.125 0.143 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1428 MB siesta: ============================== Begin CG move = 61 ============================== outcoor: Atomic coordinates (fractional): 0.47961843 0.41896370 0.37734960 1 1 O 0.48088712 0.92086853 0.37365475 1 2 O 0.98627510 0.16924321 0.37519578 1 3 O 1.00705203 0.66031074 0.37824617 1 4 O 0.65091002 0.16851458 0.37600245 1 5 O 0.64545308 0.67733127 0.38064202 1 6 O 0.81655567 0.42194900 0.38057649 1 7 O 0.81946274 0.91911208 0.37550551 1 8 O 0.14957157 0.44098870 0.37438016 1 9 O 0.14898076 0.91480526 0.37896575 1 10 O 0.31294167 0.17282964 0.37569766 1 11 O 0.31913595 0.66707925 0.38697783 1 12 O 0.64954890 0.33768344 0.36946684 2 13 Zn 0.65018249 0.83950756 0.36729440 2 14 Zn 0.97585893 0.33460659 0.37072966 2 15 Zn 0.98530022 0.83539293 0.36728525 2 16 Zn 0.31576540 0.33818861 0.36535933 2 17 Zn 0.31469888 0.82999355 0.36957642 2 18 Zn 0.48164391 0.08819165 0.36598494 2 19 Zn 0.48696838 0.58669826 0.36939201 2 20 Zn 0.15042589 0.08029537 0.36754185 2 21 Zn 0.01856164 0.53368916 0.34409789 2 22 Zn 0.81849453 0.08716099 0.36599690 2 23 Zn 0.80093337 0.58920261 0.37400809 2 24 Zn 0.65191695 0.33212016 0.32401409 1 25 O 0.65465914 0.82823065 0.32325048 1 26 O 0.98502944 0.34409574 0.32576641 1 27 O 0.98380982 0.83724725 0.32426892 1 28 O 0.31961860 0.32835483 0.32226985 1 29 O 0.31563949 0.82915599 0.32529443 1 30 O 0.48511255 0.08173464 0.32260492 1 31 O 0.48722344 0.58246732 0.32493714 1 32 O 0.14927496 0.08155947 0.32293987 1 33 O 0.14084971 0.58640244 0.31565583 1 34 O 0.81976555 0.08621864 0.32207099 1 35 O 0.83012951 0.58067403 0.32546427 1 36 O 0.81376171 0.41290419 0.30928537 2 37 Zn 0.81654954 0.92091409 0.30946338 2 38 Zn 0.15639105 0.40746179 0.30770744 2 39 Zn 0.15189627 0.91377268 0.30973557 2 40 Zn 0.48561362 0.41467469 0.31028017 2 41 Zn 0.48431410 0.91225283 0.31093193 2 42 Zn 0.65043956 0.16619630 0.30883295 2 43 Zn 0.65178734 0.66269738 0.30944094 2 44 Zn 0.31779634 0.16196562 0.30846633 2 45 Zn 0.32114530 0.66813700 0.30921284 2 46 Zn 0.98555009 0.17261537 0.30962941 2 47 Zn 0.96930461 0.68549462 0.30548655 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 0.17647579 0.59553442 0.38452450 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 -7.5776 D Electric field for dipole correction = 0.000000 -0.000000 0.002094 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117980.9951 -117980.9681 -117981.0539 0.1337 -5.0915 Dipole moment in unit cell = -0.0000 0.0000 -11.6457 D Electric field for dipole correction = 0.000000 -0.000000 0.003219 Ry/Bohr/e siesta: 2 -117985.6252 -117980.3979 -117980.4894 1.8125 -3.9905 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: 3 -117980.9930 -117980.9564 -117981.0014 0.1040 -5.0567 Dipole moment in unit cell = -0.0000 0.0000 -7.9097 D Electric field for dipole correction = 0.000000 -0.000000 0.002186 Ry/Bohr/e siesta: 4 -117980.9766 -117980.9595 -117981.0472 0.0656 -5.0739 Dipole moment in unit cell = -0.0000 0.0000 -7.9329 D Electric field for dipole correction = 0.000000 -0.000000 0.002193 Ry/Bohr/e siesta: 5 -117980.9809 -117980.9573 -117981.0434 0.0879 -5.0736 Dipole moment in unit cell = -0.0000 0.0000 -7.7406 D Electric field for dipole correction = 0.000000 -0.000000 0.002140 Ry/Bohr/e siesta: 6 -117980.9610 -117980.9587 -117981.0447 0.0577 -5.1075 Dipole moment in unit cell = -0.0000 0.0000 -7.7020 D Electric field for dipole correction = 0.000000 -0.000000 0.002129 Ry/Bohr/e siesta: 7 -117980.9609 -117980.9533 -117981.0384 0.0610 -5.1205 Dipole moment in unit cell = -0.0000 0.0000 -7.6968 D Electric field for dipole correction = 0.000000 -0.000000 0.002127 Ry/Bohr/e siesta: 8 -117980.9563 -117980.9405 -117981.0249 0.0301 -5.1274 Dipole moment in unit cell = -0.0000 0.0000 -7.8049 D Electric field for dipole correction = 0.000000 -0.000000 0.002157 Ry/Bohr/e siesta: 9 -117980.9612 -117980.9358 -117981.0199 0.0309 -5.1159 Dipole moment in unit cell = -0.0000 0.0000 -7.7841 D Electric field for dipole correction = 0.000000 -0.000000 0.002152 Ry/Bohr/e siesta: 10 -117980.9582 -117980.9336 -117981.0157 0.0322 -5.1158 Dipole moment in unit cell = -0.0000 0.0000 -7.6623 D Electric field for dipole correction = 0.000000 -0.000000 0.002118 Ry/Bohr/e siesta: 11 -117980.9510 -117980.9275 -117981.0111 0.0318 -5.1196 Dipole moment in unit cell = -0.0000 0.0000 -7.7003 D Electric field for dipole correction = 0.000000 -0.000000 0.002128 Ry/Bohr/e siesta: 12 -117980.9510 -117980.9264 -117981.0149 0.0316 -5.1158 Dipole moment in unit cell = -0.0000 0.0000 -7.7595 D Electric field for dipole correction = 0.000000 -0.000000 0.002145 Ry/Bohr/e siesta: 13 -117980.9463 -117980.9254 -117981.0130 0.0236 -5.1073 Dipole moment in unit cell = -0.0000 0.0000 -7.7865 D Electric field for dipole correction = 0.000000 -0.000000 0.002152 Ry/Bohr/e siesta: 14 -117980.9452 -117980.9253 -117981.0121 0.0087 -5.1023 Dipole moment in unit cell = -0.0000 0.0000 -7.7832 D Electric field for dipole correction = 0.000000 -0.000000 0.002151 Ry/Bohr/e siesta: 15 -117980.9447 -117980.9262 -117981.0131 0.0064 -5.1034 Dipole moment in unit cell = -0.0000 0.0000 -7.7449 D Electric field for dipole correction = 0.000000 -0.000000 0.002141 Ry/Bohr/e siesta: 16 -117980.9432 -117980.9284 -117981.0151 0.0060 -5.1086 Dipole moment in unit cell = -0.0000 0.0000 -7.7173 D Electric field for dipole correction = 0.000000 -0.000000 0.002133 Ry/Bohr/e siesta: 17 -117980.9431 -117980.9294 -117981.0163 0.0051 -5.1129 Dipole moment in unit cell = -0.0000 0.0000 -7.7154 D Electric field for dipole correction = 0.000000 -0.000000 0.002133 Ry/Bohr/e siesta: 18 -117980.9430 -117980.9297 -117981.0168 0.0041 -5.1129 Dipole moment in unit cell = -0.0000 0.0000 -7.7125 D Electric field for dipole correction = 0.000000 -0.000000 0.002132 Ry/Bohr/e siesta: 19 -117980.9426 -117980.9321 -117981.0191 0.0065 -5.1119 Dipole moment in unit cell = -0.0000 0.0000 -7.7246 D Electric field for dipole correction = 0.000000 -0.000000 0.002135 Ry/Bohr/e siesta: 20 -117980.9424 -117980.9333 -117981.0205 0.0046 -5.1097 Dipole moment in unit cell = -0.0000 0.0000 -7.7239 D Electric field for dipole correction = 0.000000 -0.000000 0.002135 Ry/Bohr/e siesta: 21 -117980.9423 -117980.9342 -117981.0215 0.0029 -5.1102 Dipole moment in unit cell = -0.0000 0.0000 -7.7190 D Electric field for dipole correction = 0.000000 -0.000000 0.002134 Ry/Bohr/e siesta: 22 -117980.9422 -117980.9349 -117981.0221 0.0022 -5.1108 Dipole moment in unit cell = -0.0000 0.0000 -7.7284 D Electric field for dipole correction = 0.000000 -0.000000 0.002136 Ry/Bohr/e siesta: 23 -117980.9422 -117980.9366 -117981.0239 0.0011 -5.1097 Dipole moment in unit cell = -0.0000 0.0000 -7.7256 D Electric field for dipole correction = 0.000000 -0.000000 0.002135 Ry/Bohr/e siesta: 24 -117980.9422 -117980.9366 -117981.0238 0.0010 -5.1101 Dipole moment in unit cell = -0.0000 0.0000 -7.7246 D Electric field for dipole correction = 0.000000 -0.000000 0.002135 Ry/Bohr/e siesta: 25 -117980.9422 -117980.9379 -117981.0252 0.0009 -5.1106 Dipole moment in unit cell = -0.0000 0.0000 -7.7252 D Electric field for dipole correction = 0.000000 -0.000000 0.002135 Ry/Bohr/e siesta: 26 -117980.9422 -117980.9383 -117981.0255 0.0009 -5.1107 Dipole moment in unit cell = -0.0000 0.0000 -7.7252 D Electric field for dipole correction = 0.000000 -0.000000 0.002135 Ry/Bohr/e siesta: 27 -117980.9422 -117980.9387 -117981.0259 0.0006 -5.1108 Dipole moment in unit cell = -0.0000 0.0000 -7.7247 D Electric field for dipole correction = 0.000000 -0.000000 0.002135 Ry/Bohr/e siesta: 28 -117980.9422 -117980.9393 -117981.0265 0.0007 -5.1110 Dipole moment in unit cell = -0.0000 0.0000 -7.7249 D Electric field for dipole correction = 0.000000 -0.000000 0.002135 Ry/Bohr/e siesta: 29 -117980.9422 -117980.9396 -117981.0268 0.0005 -5.1109 Dipole moment in unit cell = -0.0000 0.0000 -7.7247 D Electric field for dipole correction = 0.000000 -0.000000 0.002135 Ry/Bohr/e siesta: 30 -117980.9422 -117980.9398 -117981.0271 0.0005 -5.1110 Dipole moment in unit cell = -0.0000 0.0000 -7.7265 D Electric field for dipole correction = 0.000000 -0.000000 0.002136 Ry/Bohr/e siesta: E_KS(eV) = -117980.9403 siesta: Atomic forces (eV/Ang): 1 -0.022684 0.193523 0.075864 2 -0.070622 -0.104291 0.168374 3 -0.017346 -0.151968 0.198967 4 0.589738 -0.705864 -0.097072 5 -0.030983 -0.034384 -0.004686 6 -0.487625 0.378579 0.106612 7 -0.052076 0.265206 -0.056203 8 -0.068581 0.123914 0.103101 9 0.077995 1.127759 0.300606 10 0.276071 0.152766 -0.041987 11 0.128173 -0.113707 0.013422 12 2.578353 1.389120 -0.132285 13 0.091255 -0.034286 -0.160039 14 0.145593 -0.190244 -0.102472 15 0.099230 -0.248381 0.197114 16 -0.063080 0.118452 -0.014491 17 0.264330 -0.221150 -0.003984 18 0.146330 0.221238 -0.113319 19 0.038896 0.226411 -0.050006 20 -0.142520 0.111981 -0.061721 21 0.194940 -0.407376 -0.090255 22 -0.825833 -0.508311 0.724570 23 -0.172516 -0.121611 -0.128428 24 0.567436 -0.411497 0.106598 25 -0.086814 -0.060190 0.128036 26 -0.000863 0.137222 -0.004223 27 0.160051 0.060076 -0.057733 28 -0.150357 0.006194 0.001717 29 -0.185810 0.215634 0.209850 30 0.044242 -0.045837 0.051455 31 -0.022382 -0.008935 -0.133793 32 -0.429199 0.134491 -0.029121 33 0.080999 0.162575 -0.018172 34 0.612121 0.123063 -0.183532 35 -0.079442 0.301930 0.130462 36 -0.198242 0.097458 0.075247 37 -0.060486 -0.011496 -0.075196 38 0.018382 -0.144882 0.131804 39 0.256322 0.077397 -0.228502 40 0.119457 0.067570 -0.034816 41 0.062997 -0.024727 -0.097548 42 -0.019470 -0.015187 0.023842 43 0.002409 0.152440 0.128482 44 0.083367 -0.056844 0.011898 45 -0.085182 -0.108201 0.156853 46 -0.109533 -0.125896 -0.095154 47 0.069702 -0.222866 0.009255 48 0.188383 0.075493 0.189431 49 0.024104 0.070493 0.381233 50 0.061254 -0.082869 0.249037 51 -0.045611 -0.188360 -0.475499 52 -0.025483 -0.089189 0.406865 53 0.027967 0.052323 0.497979 54 -0.029422 -0.065136 0.612088 55 0.013151 0.052347 0.400444 56 0.153286 -0.125447 0.806060 57 0.025234 0.198026 0.633896 58 -0.233134 0.128648 -0.914304 59 -0.042143 0.009337 0.333080 60 0.095639 0.044685 0.479867 61 -0.029605 0.062339 0.111065 62 -0.114384 -0.036208 -0.112121 63 0.028475 -0.029072 0.118040 64 -0.073850 0.006560 0.054768 65 0.011877 0.033748 0.100022 66 0.164583 0.015604 0.301405 67 0.087784 -0.058957 -0.095356 68 0.087410 -0.030568 -0.056391 69 0.016391 -0.093533 -0.175290 70 0.011078 0.179156 -0.269426 71 -0.094726 -0.085004 -0.073879 72 -0.081249 0.057687 -0.003314 73 0.012630 -0.000024 -0.041259 74 0.019349 0.006791 0.010197 75 0.001448 0.008960 -0.059530 76 0.016020 0.011702 -0.044242 77 -0.009623 -0.000509 -0.036219 78 -0.034616 0.010168 0.014759 79 -0.005502 0.009329 -0.002698 80 -0.015231 -0.000031 -0.021474 81 -0.008057 0.021377 0.011978 82 0.000892 -0.013904 0.029359 83 0.017292 0.012868 0.005058 84 0.016613 -0.017024 0.013548 85 0.000336 0.031147 0.095160 86 0.001551 0.042196 0.056988 87 0.006629 0.037510 0.104255 88 0.014202 0.046508 0.107759 89 -0.009151 0.029087 0.108879 90 -0.018454 0.038204 0.090861 91 0.007975 -0.030374 -0.104615 92 0.015599 -0.015127 -0.108379 93 -0.005842 -0.030538 -0.114671 94 -0.007137 -0.011789 -0.108474 95 -0.003258 -0.018543 -0.099044 96 -0.009181 -0.006693 -0.090752 97 -0.002199 0.022834 0.151402 98 -0.002947 0.018097 0.156780 99 -0.000017 0.024653 0.156186 100 -0.000075 0.021187 0.163482 101 0.002662 0.022527 0.151969 102 0.004396 0.020040 0.157773 103 0.003844 -0.014487 0.017210 104 0.003907 -0.019825 0.016424 105 -0.001077 -0.016652 0.011037 106 0.000460 -0.019698 0.009289 107 -0.002307 -0.013188 0.017837 108 -0.003227 -0.017997 0.015458 109 -0.000228 -0.171061 -0.166940 110 0.000350 -0.170210 -0.169508 111 0.001871 -0.169766 -0.168782 112 0.002285 -0.168403 -0.172560 113 -0.002708 -0.168352 -0.169367 114 -0.003618 -0.169817 -0.172947 115 -0.000718 0.067674 -0.203988 116 -0.000580 0.072635 -0.204944 117 -0.002375 0.067602 -0.201331 118 -0.002838 0.069731 -0.203722 119 0.002752 0.065175 -0.202925 120 0.001526 0.071687 -0.201126 121 -0.000079 0.067397 -0.342701 122 -0.000241 0.066257 -0.339411 123 0.000611 0.068407 -0.336575 124 0.001012 0.067187 -0.335637 125 -0.000607 0.067148 -0.350012 126 -0.000551 0.064666 -0.350284 127 -0.000004 -0.030028 -0.205236 128 -0.000039 -0.030653 -0.207465 129 0.000109 -0.030749 -0.210160 130 0.000113 -0.030949 -0.209725 131 -0.000079 -0.028721 -0.196891 132 -0.000132 -0.028952 -0.195880 133 -3.824257 -2.062413 -0.328177 ---------------------------------------- Tot -0.266773 -0.386756 -0.464916 ---------------------------------------- Max 3.824257 Res 0.320823 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 3.824257 constrained Stress-tensor-Voigt (kbar): -20.30 -19.31 -8.89 -0.60 -0.23 0.47 (Free)E + p*V (eV/cell) -117927.5471 Target enthalpy (eV/cell) -117981.0275 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 1.846 -0.028 1.643 1.905 1.669 -0.077 -0.142 -0.080 0.006 0.006 0.004 0.006 0.006 2 6.753 1.843 -0.027 1.649 1.890 1.660 -0.078 -0.134 -0.078 0.007 0.006 0.003 0.006 0.007 3 6.767 1.841 -0.027 1.665 1.927 1.628 -0.073 -0.141 -0.080 0.006 0.006 0.003 0.006 0.007 4 6.739 1.814 -0.017 1.712 1.770 1.696 -0.087 -0.091 -0.085 0.007 0.005 0.004 0.005 0.005 5 6.732 1.849 -0.025 1.645 1.900 1.620 -0.076 -0.135 -0.074 0.007 0.006 0.003 0.006 0.006 6 6.782 1.848 -0.031 1.646 1.914 1.666 -0.078 -0.140 -0.073 0.007 0.006 0.004 0.006 0.007 7 6.775 1.845 -0.029 1.641 1.926 1.662 -0.074 -0.146 -0.079 0.007 0.006 0.004 0.006 0.007 8 6.748 1.847 -0.027 1.652 1.899 1.639 -0.079 -0.136 -0.074 0.007 0.006 0.004 0.006 0.007 9 6.757 1.814 -0.021 1.701 1.787 1.721 -0.088 -0.094 -0.091 0.004 0.006 0.003 0.005 0.009 10 6.759 1.851 -0.029 1.674 1.899 1.631 -0.080 -0.141 -0.075 0.006 0.006 0.004 0.006 0.006 11 6.734 1.850 -0.026 1.656 1.888 1.624 -0.075 -0.135 -0.077 0.006 0.006 0.004 0.006 0.007 12 6.833 1.822 -0.023 1.729 1.757 1.793 -0.085 -0.082 -0.109 0.009 0.005 0.005 0.006 0.006 25 6.791 1.860 -0.040 1.742 1.754 1.740 -0.097 -0.107 -0.094 0.006 0.007 0.006 0.007 0.006 26 6.789 1.859 -0.039 1.733 1.757 1.749 -0.096 -0.107 -0.099 0.006 0.007 0.005 0.007 0.006 27 6.803 1.879 -0.051 1.745 1.760 1.756 -0.111 -0.111 -0.101 0.008 0.008 0.007 0.007 0.006 28 6.808 1.861 -0.044 1.758 1.747 1.758 -0.097 -0.107 -0.103 0.006 0.007 0.006 0.008 0.007 29 6.815 1.860 -0.044 1.760 1.768 1.748 -0.103 -0.110 -0.098 0.007 0.008 0.006 0.008 0.007 30 6.786 1.860 -0.039 1.744 1.738 1.749 -0.096 -0.103 -0.099 0.006 0.007 0.006 0.007 0.006 31 6.800 1.860 -0.042 1.757 1.749 1.749 -0.101 -0.108 -0.099 0.007 0.008 0.005 0.008 0.006 32 6.780 1.859 -0.038 1.746 1.743 1.735 -0.097 -0.103 -0.095 0.006 0.007 0.005 0.007 0.006 33 6.783 1.859 -0.038 1.743 1.748 1.738 -0.097 -0.106 -0.096 0.006 0.007 0.005 0.007 0.006 34 6.811 1.869 -0.050 1.752 1.800 1.726 -0.108 -0.108 -0.104 0.007 0.006 0.006 0.006 0.008 35 6.807 1.860 -0.043 1.748 1.767 1.750 -0.098 -0.111 -0.100 0.007 0.008 0.005 0.008 0.007 36 6.791 1.883 -0.052 1.760 1.759 1.724 -0.104 -0.110 -0.104 0.007 0.006 0.008 0.006 0.007 49 6.820 1.855 -0.042 1.766 1.750 1.768 -0.104 -0.103 -0.105 0.007 0.008 0.006 0.008 0.007 50 6.820 1.855 -0.042 1.770 1.753 1.764 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.835 1.856 -0.045 1.780 1.758 1.770 -0.109 -0.103 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.816 1.855 -0.041 1.768 1.750 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.814 1.855 -0.041 1.761 1.754 1.761 -0.103 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 54 6.809 1.855 -0.040 1.761 1.751 1.756 -0.102 -0.105 -0.101 0.007 0.007 0.006 0.007 0.006 55 6.815 1.856 -0.041 1.759 1.758 1.761 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.809 1.856 -0.041 1.759 1.751 1.759 -0.102 -0.107 -0.101 0.007 0.007 0.006 0.007 0.007 57 6.809 1.855 -0.041 1.756 1.753 1.761 -0.101 -0.107 -0.101 0.006 0.007 0.006 0.008 0.007 58 6.842 1.859 -0.048 1.775 1.760 1.782 -0.109 -0.104 -0.110 0.007 0.008 0.006 0.009 0.007 59 6.818 1.856 -0.042 1.762 1.758 1.763 -0.103 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 60 6.815 1.855 -0.041 1.756 1.762 1.762 -0.102 -0.109 -0.102 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 6.831 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 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.830 1.855 -0.043 1.770 1.766 1.767 -0.107 -0.107 -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 1.854 -0.043 1.772 1.763 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 1.765 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 -0.042 1.765 1.749 1.767 -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 1.768 -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 1.748 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 6.816 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 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 11.142 0.338 0.238 1.961 1.979 1.966 1.978 1.953 0.010 0.008 0.010 0.008 0.010 0.229 0.229 0.227 14 11.126 0.315 0.251 1.958 1.975 1.963 1.975 1.949 0.010 0.008 0.011 0.009 0.010 0.226 0.235 0.231 15 11.169 0.342 0.250 1.965 1.976 1.971 1.983 1.961 0.009 0.006 0.008 0.005 0.008 0.246 0.227 0.213 16 11.130 0.320 0.247 1.957 1.979 1.967 1.972 1.966 0.009 0.007 0.010 0.008 0.009 0.214 0.231 0.232 17 11.133 0.322 0.245 1.965 1.974 1.968 1.978 1.963 0.009 0.008 0.009 0.007 0.009 0.230 0.231 0.217 18 11.124 0.322 0.245 1.956 1.977 1.968 1.977 1.968 0.009 0.007 0.010 0.008 0.009 0.208 0.229 0.230 19 11.123 0.317 0.249 1.951 1.974 1.960 1.973 1.954 0.011 0.009 0.011 0.010 0.011 0.230 0.232 0.229 20 11.143 0.327 0.246 1.972 1.977 1.972 1.978 1.961 0.008 0.008 0.009 0.007 0.008 0.228 0.233 0.211 21 11.134 0.331 0.243 1.940 1.975 1.962 1.978 1.965 0.011 0.009 0.011 0.008 0.011 0.232 0.233 0.224 22 11.166 0.062 0.438 1.977 1.976 1.980 1.970 1.976 0.005 0.006 0.005 0.006 0.006 0.254 0.245 0.259 23 11.128 0.317 0.250 1.949 1.974 1.964 1.973 1.958 0.011 0.009 0.011 0.009 0.011 0.230 0.234 0.228 24 11.195 0.378 0.247 1.964 1.983 1.971 1.980 1.963 0.008 0.005 0.007 0.004 0.009 0.230 0.220 0.223 37 11.201 0.368 0.228 1.976 1.979 1.973 1.977 1.976 0.005 0.005 0.007 0.006 0.005 0.228 0.230 0.238 38 11.178 0.348 0.232 1.974 1.978 1.972 1.979 1.974 0.006 0.006 0.008 0.005 0.006 0.237 0.225 0.229 39 11.187 0.306 0.271 1.976 1.979 1.971 1.978 1.974 0.005 0.004 0.006 0.005 0.006 0.231 0.238 0.237 40 11.184 0.364 0.223 1.974 1.978 1.972 1.977 1.974 0.006 0.006 0.008 0.006 0.006 0.235 0.225 0.230 41 11.190 0.372 0.219 1.975 1.978 1.973 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.230 0.225 0.235 42 11.193 0.385 0.211 1.974 1.980 1.975 1.979 1.974 0.006 0.005 0.008 0.005 0.006 0.233 0.222 0.230 43 11.185 0.365 0.222 1.974 1.978 1.973 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.233 0.223 0.234 44 11.209 0.399 0.207 1.977 1.979 1.975 1.978 1.973 0.006 0.006 0.008 0.006 0.006 0.233 0.228 0.228 45 11.180 0.357 0.226 1.974 1.978 1.972 1.977 1.974 0.006 0.005 0.008 0.006 0.006 0.231 0.224 0.235 46 11.201 0.385 0.212 1.975 1.979 1.974 1.980 1.973 0.007 0.005 0.007 0.005 0.006 0.231 0.229 0.232 47 11.196 0.390 0.210 1.972 1.979 1.975 1.979 1.977 0.006 0.006 0.008 0.006 0.006 0.221 0.223 0.239 48 11.188 0.285 0.291 1.977 1.974 1.968 1.980 1.976 0.005 0.005 0.006 0.005 0.004 0.242 0.240 0.230 61 11.167 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 11.172 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 0.232 0.232 63 11.169 0.328 0.238 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 64 11.174 0.333 0.236 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.230 0.233 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 11.146 0.315 0.242 1.976 1.979 1.974 1.980 1.975 0.005 0.005 0.007 0.005 0.005 0.228 0.220 0.230 67 11.172 0.337 0.234 1.976 1.980 1.974 1.979 1.976 0.006 0.005 0.007 0.005 0.006 0.231 0.228 0.230 68 11.180 0.348 0.228 1.976 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.232 0.230 0.231 69 11.177 0.343 0.232 1.976 1.980 1.973 1.979 1.976 0.006 0.005 0.007 0.005 0.006 0.233 0.230 0.229 70 11.177 0.335 0.237 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.233 0.232 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 0.229 0.229 72 11.174 0.346 0.228 1.976 1.980 1.973 1.979 1.975 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 11.169 0.319 0.245 1.975 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 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 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 0.006 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 0.233 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 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.229 0.228 93 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 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 0.229 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 0.201 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 0.200 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 1.978 0.478 0.036 0.185 0.253 0.183 0.111 0.066 0.109 0.126 0.093 0.056 0.130 0.151 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1433 MB siesta: ============================== Begin CG move = 62 ============================== outcoor: Atomic coordinates (fractional): 0.47862850 0.41880610 0.37745100 1 1 O 0.48094263 0.92062768 0.37378716 1 2 O 0.98629963 0.16921790 0.37518479 1 3 O 1.01001118 0.66019194 0.37870294 1 4 O 0.65078437 0.16846687 0.37601976 1 5 O 0.64628597 0.67702591 0.38050035 1 6 O 0.81634186 0.42235320 0.38053956 1 7 O 0.81885111 0.91938990 0.37550349 1 8 O 0.14913775 0.44223052 0.37484294 1 9 O 0.14920243 0.91558117 0.37910547 1 10 O 0.31324576 0.17266042 0.37593962 1 11 O 0.32098680 0.66687967 0.38676706 1 12 O 0.64964952 0.33774573 0.36929309 2 13 Zn 0.65019477 0.83879454 0.36735169 2 14 Zn 0.97598072 0.33507076 0.37056699 2 15 Zn 0.98532904 0.83606185 0.36709574 2 16 Zn 0.31573192 0.33773059 0.36515345 2 17 Zn 0.31408125 0.83028958 0.36953073 2 18 Zn 0.48157169 0.08850681 0.36600520 2 19 Zn 0.48758499 0.58649900 0.36952841 2 20 Zn 0.15106590 0.07982810 0.36744334 2 21 Zn 0.01938280 0.54030672 0.34404060 2 22 Zn 0.81792490 0.08694209 0.36588487 2 23 Zn 0.80219881 0.58845699 0.37321582 2 24 Zn 0.65199886 0.33175053 0.32421172 1 25 O 0.65451039 0.82849607 0.32327133 1 26 O 0.98542399 0.34490588 0.32586752 1 27 O 0.98392046 0.83448722 0.32408828 1 28 O 0.31905508 0.32842614 0.32228648 1 29 O 0.31524943 0.82940573 0.32535800 1 30 O 0.48494605 0.08185678 0.32258040 1 31 O 0.48773306 0.58274149 0.32513286 1 32 O 0.14960442 0.08197025 0.32295851 1 33 O 0.14389205 0.58573207 0.31458736 1 34 O 0.81983928 0.08574189 0.32213500 1 35 O 0.83079487 0.58079013 0.32569810 1 36 O 0.81430634 0.41222085 0.30932700 2 37 Zn 0.81704527 0.91974127 0.30952023 2 38 Zn 0.15550381 0.40648192 0.30761853 2 39 Zn 0.15178484 0.91384843 0.30973553 2 40 Zn 0.48565708 0.41447660 0.31038168 2 41 Zn 0.48406186 0.91232514 0.31110998 2 42 Zn 0.65059102 0.16561956 0.30894187 2 43 Zn 0.65173596 0.66303912 0.30945688 2 44 Zn 0.31780790 0.16179761 0.30853272 2 45 Zn 0.32393464 0.66874175 0.30894730 2 46 Zn 0.98562475 0.17269386 0.30962267 2 47 Zn 0.96852223 0.68488496 0.30501068 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 0.17444504 0.59325582 0.38549158 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 -7.3264 D Electric field for dipole correction = 0.000000 -0.000000 0.002025 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.0837 -117980.9773 -117981.0646 0.0506 -5.1538 Dipole moment in unit cell = -0.0000 0.0000 -25.0834 D Electric field for dipole correction = 0.000000 -0.000000 0.006933 Ry/Bohr/e siesta: 2 -118015.3374 -117979.3577 -117979.4487 1.8345 -2.5899 Dipole moment in unit cell = -0.0000 0.0000 -7.5706 D Electric field for dipole correction = 0.000000 -0.000000 0.002093 Ry/Bohr/e siesta: 3 -117981.0610 -117980.9702 -117981.0137 0.0455 -5.1336 Dipole moment in unit cell = -0.0000 0.0000 -7.6404 D Electric field for dipole correction = 0.000000 -0.000000 0.002112 Ry/Bohr/e siesta: 4 -117981.0571 -117980.9678 -117981.0559 0.0407 -5.1265 Dipole moment in unit cell = -0.0000 0.0000 -7.7559 D Electric field for dipole correction = 0.000000 -0.000000 0.002144 Ry/Bohr/e siesta: 5 -117981.0501 -117980.9636 -117981.0502 0.0368 -5.1120 Dipole moment in unit cell = -0.0000 0.0000 -7.7127 D Electric field for dipole correction = 0.000000 -0.000000 0.002132 Ry/Bohr/e siesta: 6 -117981.0466 -117980.9661 -117981.0514 0.0342 -5.1160 Dipole moment in unit cell = -0.0000 0.0000 -7.6503 D Electric field for dipole correction = 0.000000 -0.000000 0.002115 Ry/Bohr/e siesta: 7 -117981.0434 -117980.9715 -117981.0578 0.0294 -5.1199 Dipole moment in unit cell = -0.0000 0.0000 -8.0081 D Electric field for dipole correction = 0.000000 -0.000000 0.002213 Ry/Bohr/e siesta: 8 -117981.0464 -117980.9688 -117981.0567 0.0170 -5.0752 Dipole moment in unit cell = -0.0000 0.0000 -8.0296 D Electric field for dipole correction = 0.000000 -0.000000 0.002219 Ry/Bohr/e siesta: 9 -117981.0477 -117980.9701 -117981.0540 0.0176 -5.0729 Dipole moment in unit cell = -0.0000 0.0000 -7.8881 D Electric field for dipole correction = 0.000000 -0.000000 0.002180 Ry/Bohr/e siesta: 10 -117981.0435 -117980.9807 -117981.0645 0.0103 -5.0954 Dipole moment in unit cell = -0.0000 0.0000 -7.7958 D Electric field for dipole correction = 0.000000 -0.000000 0.002155 Ry/Bohr/e siesta: 11 -117981.0416 -117980.9882 -117981.0726 0.0168 -5.1095 Dipole moment in unit cell = -0.0000 0.0000 -7.7551 D Electric field for dipole correction = 0.000000 -0.000000 0.002144 Ry/Bohr/e siesta: 12 -117981.0402 -117980.9924 -117981.0779 0.0092 -5.1146 Dipole moment in unit cell = -0.0000 0.0000 -7.7167 D Electric field for dipole correction = 0.000000 -0.000000 0.002133 Ry/Bohr/e siesta: 13 -117981.0395 -117980.9961 -117981.0819 0.0083 -5.1196 Dipole moment in unit cell = -0.0000 0.0000 -7.7489 D Electric field for dipole correction = 0.000000 -0.000000 0.002142 Ry/Bohr/e siesta: 14 -117981.0392 -117980.9982 -117981.0846 0.0029 -5.1154 Dipole moment in unit cell = -0.0000 0.0000 -7.7142 D Electric field for dipole correction = 0.000000 -0.000000 0.002132 Ry/Bohr/e siesta: 15 -117981.0386 -117981.0055 -117981.0912 0.0074 -5.1187 Dipole moment in unit cell = -0.0000 0.0000 -7.7364 D Electric field for dipole correction = 0.000000 -0.000000 0.002138 Ry/Bohr/e siesta: 16 -117981.0383 -117981.0107 -117981.0970 0.0038 -5.1148 Dipole moment in unit cell = -0.0000 0.0000 -7.7638 D Electric field for dipole correction = 0.000000 -0.000000 0.002146 Ry/Bohr/e siesta: 17 -117981.0381 -117981.0151 -117981.1011 0.0030 -5.1105 Dipole moment in unit cell = -0.0000 0.0000 -7.7643 D Electric field for dipole correction = 0.000000 -0.000000 0.002146 Ry/Bohr/e siesta: 18 -117981.0379 -117981.0173 -117981.1030 0.0026 -5.1103 Dipole moment in unit cell = -0.0000 0.0000 -7.7462 D Electric field for dipole correction = 0.000000 -0.000000 0.002141 Ry/Bohr/e siesta: 19 -117981.0378 -117981.0191 -117981.1048 0.0018 -5.1127 Dipole moment in unit cell = -0.0000 0.0000 -7.7386 D Electric field for dipole correction = 0.000000 -0.000000 0.002139 Ry/Bohr/e siesta: 20 -117981.0377 -117981.0203 -117981.1064 0.0018 -5.1137 Dipole moment in unit cell = -0.0000 0.0000 -7.7538 D Electric field for dipole correction = 0.000000 -0.000000 0.002143 Ry/Bohr/e siesta: 21 -117981.0377 -117981.0247 -117981.1108 0.0014 -5.1120 Dipole moment in unit cell = -0.0000 0.0000 -7.7454 D Electric field for dipole correction = 0.000000 -0.000000 0.002141 Ry/Bohr/e siesta: 22 -117981.0377 -117981.0288 -117981.1148 0.0009 -5.1136 Dipole moment in unit cell = -0.0000 0.0000 -7.7435 D Electric field for dipole correction = 0.000000 -0.000000 0.002140 Ry/Bohr/e siesta: 23 -117981.0376 -117981.0294 -117981.1154 0.0007 -5.1139 Dipole moment in unit cell = -0.0000 0.0000 -7.7455 D Electric field for dipole correction = 0.000000 -0.000000 0.002141 Ry/Bohr/e siesta: 24 -117981.0376 -117981.0308 -117981.1169 0.0005 -5.1135 Dipole moment in unit cell = -0.0000 0.0000 -7.7412 D Electric field for dipole correction = 0.000000 -0.000000 0.002140 Ry/Bohr/e siesta: E_KS(eV) = -117981.0326 siesta: Atomic forces (eV/Ang): 1 0.084272 0.117576 0.058809 2 -0.063557 -0.035374 0.109747 3 -0.013342 -0.140470 0.139441 4 0.143458 -0.405028 -0.231681 5 -0.024454 0.005792 -0.008354 6 -0.265551 0.223799 0.130282 7 -0.035047 0.132249 -0.044213 8 0.041334 0.035656 0.079635 9 0.068940 0.610310 0.132874 10 0.167595 0.030849 -0.047925 11 0.077175 -0.070853 -0.041625 12 1.217424 0.729453 -0.205683 13 0.018346 -0.006702 -0.059573 14 0.087733 -0.048572 -0.099330 15 0.115910 -0.145600 0.093465 16 -0.020752 0.105659 0.115904 17 0.162638 -0.092340 0.101434 18 0.160150 0.061535 -0.054407 19 0.046398 0.071516 -0.025898 20 -0.195971 0.114153 -0.078490 21 0.062734 -0.186455 -0.027878 22 -0.239876 -0.375785 0.475432 23 -0.040255 -0.027391 -0.057747 24 0.359768 -0.130432 0.368115 25 -0.069142 -0.025588 0.037142 26 0.004289 0.084590 -0.002944 27 0.101436 -0.029285 -0.051428 28 -0.089068 0.250120 0.131827 29 -0.114638 0.178286 0.197939 30 0.066599 -0.059287 0.025943 31 -0.007597 -0.019707 -0.086882 32 -0.331205 0.063947 -0.072844 33 0.010115 0.086986 -0.019199 34 0.123116 0.099870 0.164070 35 -0.026077 0.251309 0.065329 36 -0.261101 0.077196 0.002472 37 -0.047357 0.092104 -0.049541 38 -0.015251 0.059177 0.104797 39 0.172506 0.073146 -0.137775 40 0.092331 0.038936 -0.025158 41 0.043275 0.006400 -0.074446 42 -0.002240 -0.013113 -0.051449 43 0.002812 0.116218 0.058322 44 0.066193 -0.091895 0.008270 45 -0.063118 -0.039927 0.105361 46 -0.019511 -0.096246 0.038521 47 0.036691 -0.204656 0.036374 48 0.216741 -0.101677 0.476233 49 0.022858 0.084448 0.430709 50 0.073422 -0.096675 0.272947 51 -0.057648 -0.231967 -0.581508 52 -0.038388 -0.090371 0.415964 53 0.038166 0.055631 0.539518 54 -0.029967 -0.073774 0.638163 55 0.021275 0.058003 0.432297 56 0.168704 -0.131008 0.835570 57 0.021850 0.199691 0.648547 58 -0.251340 0.104320 -1.230903 59 -0.045201 0.008416 0.349880 60 0.148727 0.074857 0.383635 61 -0.037923 0.061296 0.114596 62 -0.131053 -0.050719 -0.147859 63 0.027265 -0.032541 0.126043 64 -0.082519 -0.004946 0.039689 65 0.021679 0.037392 0.097441 66 0.189055 -0.010213 0.348223 67 0.077339 -0.057431 -0.090497 68 0.097144 -0.023994 -0.060231 69 0.037442 -0.090759 -0.188144 70 0.013418 0.207311 -0.288067 71 -0.105949 -0.094737 -0.075506 72 -0.092205 0.077328 -0.004097 73 0.014113 -0.000891 -0.040993 74 0.020608 0.007442 0.019499 75 0.001993 0.009424 -0.063176 76 0.018456 0.011777 -0.042520 77 -0.011501 -0.001187 -0.036230 78 -0.037459 0.014600 0.021324 79 -0.003710 0.010646 -0.007238 80 -0.017765 -0.000715 -0.023897 81 -0.012085 0.022075 0.010966 82 0.001378 -0.018161 0.034675 83 0.019464 0.014997 0.006701 84 0.018651 -0.019909 0.014010 85 0.000821 0.031075 0.094448 86 0.002535 0.043096 0.050548 87 0.007399 0.037953 0.105866 88 0.015826 0.048791 0.106821 89 -0.010370 0.027879 0.109923 90 -0.021073 0.040127 0.087917 91 0.009317 -0.033415 -0.103597 92 0.018080 -0.014167 -0.108823 93 -0.005516 -0.033712 -0.117237 94 -0.008648 -0.010694 -0.108934 95 -0.004916 -0.019739 -0.099339 96 -0.010186 -0.005659 -0.089107 97 -0.002449 0.022747 0.150811 98 -0.003226 0.017652 0.157307 99 -0.000051 0.024725 0.156101 100 -0.000254 0.020991 0.165184 101 0.002982 0.022800 0.151900 102 0.004974 0.019780 0.158611 103 0.003911 -0.013832 0.017937 104 0.004203 -0.020175 0.016878 105 -0.000815 -0.016330 0.011008 106 0.000666 -0.020009 0.008928 107 -0.002623 -0.012581 0.018480 108 -0.003725 -0.018357 0.015503 109 -0.000392 -0.171035 -0.166893 110 0.000243 -0.170482 -0.169966 111 0.002080 -0.169603 -0.168861 112 0.002702 -0.168533 -0.173440 113 -0.002767 -0.168112 -0.169473 114 -0.003937 -0.169980 -0.173907 115 -0.000660 0.067206 -0.204262 116 -0.000414 0.073037 -0.205584 117 -0.002679 0.067258 -0.201656 118 -0.003151 0.069946 -0.203972 119 0.002985 0.064760 -0.202933 120 0.001694 0.071948 -0.201196 121 -0.000047 0.067579 -0.342228 122 -0.000196 0.066337 -0.338782 123 0.000667 0.068609 -0.336031 124 0.001120 0.067261 -0.334917 125 -0.000654 0.067438 -0.349513 126 -0.000690 0.064711 -0.349562 127 0.000002 -0.030129 -0.205850 128 -0.000036 -0.030776 -0.208081 129 0.000102 -0.030823 -0.210777 130 0.000125 -0.031053 -0.210339 131 -0.000082 -0.028796 -0.197510 132 -0.000150 -0.029071 -0.196487 133 -1.978918 -1.040033 -0.117540 ---------------------------------------- Tot -0.083027 0.116720 -0.079827 ---------------------------------------- Max 1.978918 Res 0.208068 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.978918 constrained Stress-tensor-Voigt (kbar): -19.64 -19.13 -9.04 -0.27 -0.28 0.41 (Free)E + p*V (eV/cell) -117928.3803 Target enthalpy (eV/cell) -117981.1186 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 1.847 -0.028 1.639 1.901 1.670 -0.077 -0.141 -0.080 0.006 0.006 0.004 0.006 0.006 2 6.748 1.844 -0.027 1.646 1.888 1.659 -0.078 -0.134 -0.078 0.007 0.006 0.003 0.006 0.007 3 6.760 1.842 -0.027 1.664 1.920 1.625 -0.073 -0.140 -0.079 0.006 0.006 0.003 0.006 0.007 4 6.749 1.817 -0.020 1.721 1.754 1.718 -0.089 -0.089 -0.091 0.007 0.005 0.004 0.005 0.006 5 6.731 1.849 -0.025 1.644 1.900 1.620 -0.076 -0.135 -0.073 0.007 0.006 0.004 0.006 0.006 6 6.780 1.848 -0.031 1.643 1.913 1.668 -0.078 -0.140 -0.074 0.007 0.006 0.004 0.006 0.007 7 6.775 1.845 -0.029 1.638 1.926 1.664 -0.073 -0.146 -0.080 0.007 0.006 0.004 0.006 0.007 8 6.748 1.847 -0.027 1.651 1.902 1.637 -0.079 -0.137 -0.074 0.007 0.006 0.004 0.006 0.007 9 6.763 1.815 -0.021 1.716 1.778 1.724 -0.093 -0.093 -0.091 0.004 0.006 0.003 0.005 0.009 10 6.760 1.852 -0.029 1.673 1.900 1.629 -0.079 -0.141 -0.075 0.006 0.006 0.004 0.006 0.006 11 6.733 1.852 -0.027 1.654 1.888 1.624 -0.075 -0.134 -0.076 0.006 0.006 0.004 0.006 0.007 12 6.811 1.815 -0.019 1.722 1.763 1.771 -0.084 -0.083 -0.103 0.009 0.005 0.005 0.005 0.006 25 6.791 1.860 -0.040 1.744 1.752 1.741 -0.098 -0.107 -0.094 0.006 0.007 0.006 0.007 0.006 26 6.791 1.859 -0.040 1.734 1.760 1.748 -0.096 -0.108 -0.099 0.006 0.007 0.005 0.008 0.006 27 6.802 1.878 -0.050 1.748 1.757 1.753 -0.110 -0.110 -0.100 0.008 0.008 0.007 0.007 0.006 28 6.810 1.861 -0.044 1.756 1.749 1.762 -0.097 -0.107 -0.104 0.006 0.007 0.006 0.008 0.007 29 6.817 1.860 -0.045 1.763 1.766 1.749 -0.103 -0.110 -0.099 0.007 0.008 0.006 0.008 0.007 30 6.787 1.860 -0.039 1.746 1.738 1.748 -0.096 -0.103 -0.098 0.006 0.007 0.006 0.008 0.006 31 6.802 1.860 -0.042 1.757 1.752 1.749 -0.101 -0.109 -0.099 0.007 0.008 0.005 0.008 0.006 32 6.781 1.860 -0.038 1.745 1.742 1.736 -0.098 -0.103 -0.095 0.006 0.007 0.005 0.007 0.006 33 6.785 1.859 -0.039 1.743 1.750 1.739 -0.097 -0.107 -0.096 0.006 0.007 0.005 0.007 0.006 34 6.802 1.871 -0.049 1.750 1.793 1.720 -0.107 -0.106 -0.103 0.007 0.006 0.006 0.006 0.008 35 6.806 1.860 -0.042 1.748 1.766 1.751 -0.099 -0.110 -0.100 0.007 0.008 0.005 0.008 0.007 36 6.791 1.884 -0.053 1.769 1.753 1.722 -0.106 -0.110 -0.104 0.007 0.007 0.008 0.007 0.007 49 6.819 1.855 -0.042 1.766 1.749 1.768 -0.104 -0.103 -0.105 0.007 0.008 0.006 0.008 0.007 50 6.820 1.855 -0.042 1.769 1.753 1.764 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.835 1.857 -0.045 1.779 1.759 1.769 -0.109 -0.103 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.816 1.855 -0.041 1.768 1.750 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.813 1.855 -0.041 1.761 1.753 1.761 -0.102 -0.105 -0.103 0.007 0.007 0.006 0.008 0.006 54 6.808 1.855 -0.040 1.760 1.751 1.755 -0.101 -0.105 -0.101 0.007 0.007 0.006 0.007 0.006 55 6.814 1.856 -0.041 1.759 1.758 1.761 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.809 1.856 -0.041 1.760 1.750 1.759 -0.102 -0.106 -0.101 0.007 0.007 0.006 0.007 0.007 57 6.809 1.855 -0.041 1.756 1.752 1.761 -0.101 -0.107 -0.102 0.006 0.007 0.006 0.008 0.007 58 6.846 1.859 -0.049 1.778 1.759 1.785 -0.110 -0.102 -0.111 0.007 0.009 0.006 0.009 0.007 59 6.818 1.856 -0.042 1.762 1.758 1.762 -0.103 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 60 6.817 1.855 -0.041 1.757 1.763 1.763 -0.102 -0.109 -0.103 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 6.831 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 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 6.830 1.855 -0.043 1.770 1.766 1.767 -0.107 -0.107 -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 1.854 -0.043 1.772 1.763 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 1.765 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 -0.042 1.765 1.749 1.767 -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 1.768 -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 1.748 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 1.765 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 11.143 0.339 0.238 1.961 1.979 1.967 1.978 1.953 0.010 0.008 0.010 0.008 0.010 0.229 0.229 0.228 14 11.126 0.314 0.252 1.958 1.974 1.963 1.975 1.949 0.010 0.008 0.011 0.009 0.011 0.227 0.235 0.231 15 11.167 0.342 0.248 1.964 1.976 1.971 1.983 1.962 0.009 0.006 0.008 0.005 0.007 0.245 0.227 0.213 16 11.136 0.328 0.243 1.959 1.979 1.969 1.972 1.967 0.009 0.007 0.010 0.008 0.009 0.213 0.230 0.233 17 11.135 0.323 0.244 1.965 1.973 1.968 1.978 1.963 0.009 0.008 0.010 0.007 0.009 0.231 0.231 0.217 18 11.125 0.323 0.244 1.956 1.977 1.967 1.976 1.968 0.009 0.007 0.010 0.008 0.009 0.210 0.229 0.229 19 11.125 0.318 0.249 1.951 1.974 1.961 1.973 1.954 0.011 0.009 0.011 0.010 0.011 0.230 0.232 0.229 20 11.140 0.325 0.247 1.971 1.976 1.971 1.978 1.959 0.008 0.008 0.009 0.007 0.009 0.227 0.233 0.214 21 11.135 0.330 0.244 1.940 1.974 1.963 1.978 1.965 0.011 0.009 0.011 0.009 0.011 0.233 0.233 0.225 22 11.177 0.087 0.428 1.978 1.977 1.979 1.969 1.975 0.005 0.006 0.005 0.006 0.006 0.251 0.247 0.257 23 11.129 0.316 0.250 1.949 1.974 1.964 1.973 1.958 0.011 0.009 0.011 0.009 0.011 0.231 0.234 0.229 24 11.199 0.375 0.250 1.966 1.982 1.972 1.979 1.963 0.008 0.006 0.007 0.004 0.008 0.233 0.222 0.224 37 11.202 0.374 0.224 1.976 1.979 1.973 1.977 1.976 0.005 0.005 0.007 0.006 0.005 0.227 0.230 0.238 38 11.180 0.351 0.230 1.975 1.978 1.973 1.979 1.974 0.006 0.006 0.007 0.005 0.006 0.237 0.226 0.229 39 11.181 0.299 0.273 1.976 1.979 1.971 1.978 1.973 0.005 0.004 0.006 0.005 0.006 0.232 0.238 0.236 40 11.185 0.367 0.221 1.974 1.978 1.972 1.978 1.974 0.006 0.006 0.008 0.006 0.006 0.234 0.225 0.230 41 11.192 0.377 0.216 1.975 1.979 1.974 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.230 0.225 0.234 42 11.195 0.385 0.211 1.974 1.980 1.975 1.979 1.973 0.006 0.005 0.008 0.005 0.006 0.233 0.222 0.231 43 11.186 0.366 0.221 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.232 0.223 0.234 44 11.212 0.401 0.207 1.977 1.979 1.975 1.978 1.973 0.006 0.006 0.008 0.006 0.006 0.234 0.228 0.228 45 11.179 0.354 0.227 1.974 1.978 1.972 1.977 1.974 0.006 0.005 0.007 0.006 0.006 0.230 0.224 0.235 46 11.197 0.381 0.214 1.975 1.979 1.974 1.980 1.973 0.007 0.005 0.007 0.005 0.006 0.230 0.228 0.233 47 11.201 0.395 0.208 1.973 1.979 1.975 1.979 1.978 0.006 0.006 0.008 0.006 0.006 0.221 0.223 0.239 48 11.188 0.274 0.301 1.977 1.973 1.967 1.979 1.975 0.005 0.005 0.006 0.005 0.004 0.242 0.242 0.232 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 0.228 0.233 62 11.172 0.323 0.243 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 0.329 0.238 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 11.174 0.333 0.237 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.230 0.233 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 11.143 0.313 0.243 1.976 1.979 1.975 1.980 1.975 0.005 0.005 0.007 0.005 0.005 0.228 0.219 0.229 67 11.172 0.337 0.234 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 11.180 0.348 0.228 1.976 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.232 0.230 0.231 69 11.178 0.343 0.232 1.976 1.980 1.973 1.979 1.976 0.006 0.005 0.006 0.005 0.006 0.233 0.231 0.229 70 11.177 0.334 0.238 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.229 0.233 0.232 71 11.175 0.344 0.230 1.976 1.980 1.973 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.229 72 11.174 0.347 0.227 1.976 1.980 1.973 1.979 1.975 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 11.169 0.319 0.245 1.975 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 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 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 0.006 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 0.233 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 0.227 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 0.229 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 0.006 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 0.006 0.228 0.229 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 0.372 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 0.228 109 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 0.200 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 1.972 0.480 0.036 0.185 0.254 0.184 0.109 0.065 0.110 0.127 0.095 0.056 0.127 0.145 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 20. Mean atomic displacement = 0.0328 * Maximum dynamic memory allocated = 1437 MB siesta: ============================== Begin CG move = 63 ============================== outcoor: Atomic coordinates (fractional): 0.48007363 0.41932543 0.37737007 1 1 O 0.48066911 0.92081197 0.37370325 1 2 O 0.98622700 0.16884979 0.37528989 1 3 O 1.00698489 0.65918464 0.37801031 1 4 O 0.65085279 0.16853964 0.37599380 1 5 O 0.64443325 0.67802076 0.38075377 1 6 O 0.81647977 0.42225044 0.38055398 1 7 O 0.81970886 0.91916275 0.37555848 1 8 O 0.14987578 0.44249285 0.37438404 1 9 O 0.14948890 0.91475200 0.37890876 1 10 O 0.31313903 0.17265956 0.37562630 1 11 O 0.32278354 0.66918232 0.38688017 1 12 O 0.64959068 0.33765315 0.36945898 2 13 Zn 0.65046731 0.83949920 0.36721840 2 14 Zn 0.97621608 0.33410988 0.37082090 2 15 Zn 0.98522710 0.83557104 0.36739617 2 16 Zn 0.31630359 0.33801000 0.36546367 2 17 Zn 0.31533483 0.83011424 0.36954876 2 18 Zn 0.48180881 0.08833715 0.36596416 2 19 Zn 0.48621542 0.58705783 0.36931543 2 20 Zn 0.15051511 0.07985177 0.36754129 2 21 Zn 0.01762795 0.53142462 0.34442235 2 22 Zn 0.81846610 0.08712306 0.36597907 2 23 Zn 0.80188103 0.58896822 0.37439491 2 24 Zn 0.65167588 0.33211467 0.32400280 1 25 O 0.65470015 0.82842221 0.32324476 1 26 O 0.98528979 0.34386588 0.32571411 1 27 O 0.98349836 0.83845635 0.32438876 1 28 O 0.31934569 0.32884706 0.32239759 1 29 O 0.31592811 0.82894273 0.32530005 1 30 O 0.48511788 0.08165665 0.32255198 1 31 O 0.48604741 0.58259881 0.32485353 1 32 O 0.14924832 0.08173147 0.32292381 1 33 O 0.14070094 0.58680695 0.31595793 1 34 O 0.81966686 0.08701715 0.32210254 1 35 O 0.82915461 0.58087171 0.32542351 1 36 O 0.81350802 0.41328905 0.30924510 2 37 Zn 0.81640976 0.92129440 0.30952230 2 38 Zn 0.15711631 0.40784670 0.30763254 2 39 Zn 0.15221856 0.91386927 0.30971895 2 40 Zn 0.48574732 0.41472874 0.31021259 2 41 Zn 0.48435250 0.91220256 0.31086567 2 42 Zn 0.65042130 0.16663016 0.30885173 2 43 Zn 0.65201322 0.66237504 0.30944351 2 44 Zn 0.31758773 0.16188295 0.30852390 2 45 Zn 0.32057576 0.66775465 0.30928643 2 46 Zn 0.98565659 0.17202125 0.30965466 2 47 Zn 0.97015559 0.68531705 0.30588742 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 0.17036937 0.59300064 0.38427153 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 -7.2120 D Electric field for dipole correction = 0.000000 -0.000000 0.001993 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.2652 -117981.2802 -117981.3663 0.0890 -5.0980 Dipole moment in unit cell = -0.0000 0.0000 -21.4673 D Electric field for dipole correction = 0.000000 -0.000000 0.005934 Ry/Bohr/e siesta: 2 -118002.7925 -117979.8329 -117979.9259 1.8277 -2.8461 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: 3 -117981.2336 -117981.2666 -117981.3407 0.0857 -5.0789 Dipole moment in unit cell = -0.0000 0.0000 -7.6494 D Electric field for dipole correction = 0.000000 -0.000000 0.002114 Ry/Bohr/e siesta: 4 -117981.2286 -117981.2583 -117981.3461 0.0824 -5.0718 Dipole moment in unit cell = -0.0000 0.0000 -7.6752 D Electric field for dipole correction = 0.000000 -0.000000 0.002121 Ry/Bohr/e siesta: 5 -117981.2255 -117981.2523 -117981.3380 0.0783 -5.0746 Dipole moment in unit cell = -0.0000 0.0000 -7.4595 D Electric field for dipole correction = 0.000000 -0.000000 0.002062 Ry/Bohr/e siesta: 6 -117981.2169 -117981.2276 -117981.3127 0.0538 -5.1215 Dipole moment in unit cell = -0.0000 0.0000 -7.5452 D Electric field for dipole correction = 0.000000 -0.000000 0.002086 Ry/Bohr/e siesta: 7 -117981.2151 -117981.2130 -117981.3019 0.0440 -5.1208 Dipole moment in unit cell = -0.0000 0.0000 -7.7014 D Electric field for dipole correction = 0.000000 -0.000000 0.002129 Ry/Bohr/e siesta: 8 -117981.2151 -117981.1907 -117981.2780 0.0490 -5.1104 Dipole moment in unit cell = -0.0000 0.0000 -7.7080 D Electric field for dipole correction = 0.000000 -0.000000 0.002131 Ry/Bohr/e siesta: 9 -117981.2170 -117981.1731 -117981.2569 0.0298 -5.1187 Dipole moment in unit cell = -0.0000 0.0000 -7.6752 D Electric field for dipole correction = 0.000000 -0.000000 0.002121 Ry/Bohr/e siesta: 10 -117981.2162 -117981.1451 -117981.2290 0.0167 -5.1250 Dipole moment in unit cell = -0.0000 0.0000 -7.6726 D Electric field for dipole correction = 0.000000 -0.000000 0.002121 Ry/Bohr/e siesta: 11 -117981.2142 -117981.1450 -117981.2315 0.0181 -5.1225 Dipole moment in unit cell = -0.0000 0.0000 -7.7538 D Electric field for dipole correction = 0.000000 -0.000000 0.002143 Ry/Bohr/e siesta: 12 -117981.2082 -117981.1417 -117981.2287 0.0109 -5.1082 Dipole moment in unit cell = -0.0000 0.0000 -7.7410 D Electric field for dipole correction = 0.000000 -0.000000 0.002140 Ry/Bohr/e siesta: 13 -117981.2078 -117981.1423 -117981.2285 0.0110 -5.1095 Dipole moment in unit cell = -0.0000 0.0000 -7.7327 D Electric field for dipole correction = 0.000000 -0.000000 0.002137 Ry/Bohr/e siesta: 14 -117981.2058 -117981.1481 -117981.2345 0.0052 -5.1062 Dipole moment in unit cell = -0.0000 0.0000 -7.7399 D Electric field for dipole correction = 0.000000 -0.000000 0.002139 Ry/Bohr/e siesta: 15 -117981.2055 -117981.1512 -117981.2378 0.0043 -5.1038 Dipole moment in unit cell = -0.0000 0.0000 -7.6803 D Electric field for dipole correction = 0.000000 -0.000000 0.002123 Ry/Bohr/e siesta: 16 -117981.2049 -117981.1617 -117981.2482 0.0059 -5.1084 Dipole moment in unit cell = -0.0000 0.0000 -7.6769 D Electric field for dipole correction = 0.000000 -0.000000 0.002122 Ry/Bohr/e siesta: 17 -117981.2049 -117981.1631 -117981.2500 0.0042 -5.1088 Dipole moment in unit cell = -0.0000 0.0000 -7.6686 D Electric field for dipole correction = 0.000000 -0.000000 0.002120 Ry/Bohr/e siesta: 18 -117981.2049 -117981.1722 -117981.2592 0.0043 -5.1074 Dipole moment in unit cell = -0.0000 0.0000 -7.6684 D Electric field for dipole correction = 0.000000 -0.000000 0.002120 Ry/Bohr/e siesta: 19 -117981.2050 -117981.1742 -117981.2610 0.0036 -5.1070 Dipole moment in unit cell = -0.0000 0.0000 -7.6681 D Electric field for dipole correction = 0.000000 -0.000000 0.002119 Ry/Bohr/e siesta: 20 -117981.2048 -117981.1842 -117981.2709 0.0021 -5.1052 Dipole moment in unit cell = -0.0000 0.0000 -7.6752 D Electric field for dipole correction = 0.000000 -0.000000 0.002121 Ry/Bohr/e siesta: 21 -117981.2048 -117981.1859 -117981.2726 0.0012 -5.1042 Dipole moment in unit cell = -0.0000 0.0000 -7.6730 D Electric field for dipole correction = 0.000000 -0.000000 0.002121 Ry/Bohr/e siesta: 22 -117981.2048 -117981.1880 -117981.2747 0.0012 -5.1044 Dipole moment in unit cell = -0.0000 0.0000 -7.6752 D Electric field for dipole correction = 0.000000 -0.000000 0.002121 Ry/Bohr/e siesta: 23 -117981.2048 -117981.1919 -117981.2787 0.0010 -5.1042 Dipole moment in unit cell = -0.0000 0.0000 -7.6749 D Electric field for dipole correction = 0.000000 -0.000000 0.002121 Ry/Bohr/e siesta: 24 -117981.2048 -117981.1929 -117981.2797 0.0009 -5.1044 Dipole moment in unit cell = -0.0000 0.0000 -7.6754 D Electric field for dipole correction = 0.000000 -0.000000 0.002122 Ry/Bohr/e siesta: 25 -117981.2048 -117981.1938 -117981.2805 0.0007 -5.1048 Dipole moment in unit cell = -0.0000 0.0000 -7.6762 D Electric field for dipole correction = 0.000000 -0.000000 0.002122 Ry/Bohr/e siesta: 26 -117981.2048 -117981.1942 -117981.2809 0.0008 -5.1049 Dipole moment in unit cell = -0.0000 0.0000 -7.6763 D Electric field for dipole correction = 0.000000 -0.000000 0.002122 Ry/Bohr/e siesta: 27 -117981.2047 -117981.1973 -117981.2840 0.0006 -5.1052 Dipole moment in unit cell = -0.0000 0.0000 -7.6775 D Electric field for dipole correction = 0.000000 -0.000000 0.002122 Ry/Bohr/e siesta: 28 -117981.2046 -117981.2001 -117981.2869 0.0004 -5.1049 Dipole moment in unit cell = -0.0000 0.0000 -7.6764 D Electric field for dipole correction = 0.000000 -0.000000 0.002122 Ry/Bohr/e siesta: E_KS(eV) = -117981.2006 siesta: Atomic forces (eV/Ang): 1 -0.044468 0.138087 0.072173 2 0.080933 0.010125 0.146526 3 0.026063 -0.129568 0.220151 4 0.082154 -0.398818 -0.043725 5 -0.009400 -0.029992 0.004211 6 -0.146140 0.141644 0.047546 7 0.089368 0.115711 -0.049802 8 -0.118824 0.120996 0.121137 9 -0.045774 0.322468 0.199005 10 0.197112 0.112434 -0.028333 11 0.081598 -0.103025 0.030786 12 -0.456406 -0.318632 -0.276680 13 0.075674 -0.025552 -0.172572 14 0.067479 -0.145863 -0.086521 15 -0.014906 -0.353846 0.232821 16 0.007786 0.150830 -0.060033 17 0.277116 -0.161654 -0.045150 18 0.072611 0.125008 -0.117414 19 0.045004 0.144141 -0.058320 20 -0.123925 0.083269 -0.065071 21 0.180586 -0.298463 -0.091501 22 -0.925661 -0.252686 0.144321 23 -0.185669 -0.110828 -0.114434 24 0.192244 -0.082251 0.010127 25 -0.049943 -0.014430 0.141063 26 -0.005175 0.095417 -0.011957 27 0.149371 0.137576 -0.016237 28 -0.105567 -0.117276 -0.032292 29 -0.130467 0.145220 0.196692 30 0.013205 0.010286 0.003152 31 -0.016649 0.005468 -0.122561 32 -0.282908 0.121081 -0.045557 33 0.100679 0.128926 -0.002568 34 0.468074 -0.003248 -0.059852 35 -0.102298 0.207733 0.128375 36 -0.079628 0.074600 0.123565 37 -0.054456 -0.090043 -0.045802 38 0.013121 -0.166757 0.082614 39 0.235798 0.156385 -0.186328 40 0.103729 0.042252 -0.014078 41 0.019806 -0.011574 -0.091375 42 -0.028295 -0.019219 0.019338 43 -0.027764 0.155067 0.085598 44 -0.006837 0.015818 0.029339 45 -0.041258 -0.041339 0.173588 46 -0.110282 -0.097190 -0.135122 47 0.067464 -0.099637 -0.035127 48 0.225947 0.108672 -0.018412 49 0.021279 0.065241 0.371288 50 0.057528 -0.069913 0.270026 51 -0.042161 -0.175605 -0.491398 52 -0.020999 -0.083814 0.406888 53 0.023938 0.047040 0.486677 54 -0.029935 -0.063985 0.596523 55 0.011274 0.056930 0.399737 56 0.144554 -0.128582 0.802213 57 0.027527 0.196980 0.633553 58 -0.240169 0.146910 -0.687265 59 -0.042701 0.017206 0.351393 60 0.084024 0.036640 0.490588 61 -0.030012 0.059520 0.113165 62 -0.096786 -0.016473 -0.097124 63 0.029577 -0.026903 0.122725 64 -0.073524 0.019109 0.059434 65 0.010857 0.034762 0.100311 66 0.148833 0.039406 0.292627 67 0.092109 -0.068093 -0.104879 68 0.086093 -0.037155 -0.053745 69 0.009761 -0.100233 -0.169838 70 0.004785 0.154937 -0.250189 71 -0.090846 -0.090482 -0.078865 72 -0.074716 0.053725 0.001715 73 0.012337 0.001304 -0.043643 74 0.017593 0.004317 0.004762 75 0.001160 0.009192 -0.060308 76 0.015619 0.009997 -0.044601 77 -0.008866 0.000076 -0.037293 78 -0.032384 0.006220 0.009653 79 -0.005818 0.009772 -0.000197 80 -0.014464 0.000606 -0.022012 81 -0.006711 0.021518 0.014408 82 0.001409 -0.011264 0.023994 83 0.016458 0.013226 0.005464 84 0.015508 -0.016641 0.011802 85 -0.000165 0.029827 0.095825 86 0.001284 0.042772 0.062357 87 0.006563 0.036321 0.104618 88 0.012734 0.046217 0.109053 89 -0.008653 0.028228 0.109501 90 -0.016845 0.038195 0.092271 91 0.007723 -0.027818 -0.105614 92 0.014023 -0.016082 -0.107758 93 -0.006195 -0.028110 -0.114474 94 -0.006000 -0.012551 -0.107151 95 -0.002690 -0.017766 -0.099785 96 -0.008771 -0.007145 -0.090615 97 -0.002162 0.023146 0.151787 98 -0.002688 0.018176 0.156594 99 0.000051 0.025027 0.156467 100 -0.000041 0.021110 0.162594 101 0.002500 0.022782 0.152122 102 0.004055 0.020024 0.157409 103 0.003834 -0.014953 0.017152 104 0.003737 -0.019481 0.015902 105 -0.001158 -0.016859 0.011405 106 0.000388 -0.019398 0.009201 107 -0.002205 -0.013684 0.017799 108 -0.002974 -0.017602 0.015103 109 -0.000131 -0.171434 -0.167167 110 0.000414 -0.169970 -0.169668 111 0.001831 -0.170249 -0.169033 112 0.002019 -0.168249 -0.172423 113 -0.002707 -0.168859 -0.169543 114 -0.003384 -0.169675 -0.172752 115 -0.000751 0.067811 -0.204316 116 -0.000625 0.072482 -0.204790 117 -0.002195 0.067647 -0.201588 118 -0.002675 0.069716 -0.203836 119 0.002622 0.065264 -0.203303 120 0.001437 0.071666 -0.201331 121 -0.000106 0.067524 -0.342404 122 -0.000251 0.066312 -0.339197 123 0.000617 0.068494 -0.336312 124 0.000944 0.067267 -0.335483 125 -0.000563 0.067226 -0.349746 126 -0.000498 0.064730 -0.350116 127 -0.000007 -0.030088 -0.205504 128 -0.000042 -0.030708 -0.207747 129 0.000111 -0.030830 -0.210428 130 0.000102 -0.031012 -0.210006 131 -0.000080 -0.028803 -0.197160 132 -0.000121 -0.029010 -0.196161 133 0.061217 0.253955 0.323742 ---------------------------------------- Tot -0.164121 -0.075600 -0.611616 ---------------------------------------- Max 0.925661 Res 0.155061 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.925661 constrained Stress-tensor-Voigt (kbar): -19.36 -19.38 -8.91 0.10 -0.19 0.28 (Free)E + p*V (eV/cell) -117928.7414 Target enthalpy (eV/cell) -117981.2874 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 1.846 -0.028 1.640 1.904 1.671 -0.077 -0.141 -0.080 0.007 0.006 0.004 0.006 0.006 2 6.750 1.843 -0.027 1.647 1.888 1.660 -0.078 -0.134 -0.078 0.007 0.006 0.003 0.006 0.007 3 6.769 1.841 -0.028 1.664 1.929 1.630 -0.073 -0.141 -0.080 0.006 0.006 0.003 0.006 0.007 4 6.761 1.817 -0.022 1.723 1.771 1.719 -0.091 -0.091 -0.093 0.008 0.005 0.004 0.005 0.006 5 6.733 1.848 -0.026 1.645 1.900 1.621 -0.076 -0.136 -0.074 0.007 0.006 0.003 0.006 0.006 6 6.777 1.849 -0.031 1.642 1.912 1.666 -0.078 -0.140 -0.074 0.007 0.006 0.004 0.006 0.007 7 6.778 1.844 -0.029 1.642 1.926 1.665 -0.073 -0.146 -0.080 0.007 0.006 0.004 0.006 0.007 8 6.749 1.847 -0.027 1.654 1.900 1.637 -0.079 -0.137 -0.074 0.007 0.006 0.004 0.006 0.007 9 6.779 1.820 -0.026 1.731 1.784 1.727 -0.099 -0.094 -0.093 0.004 0.006 0.003 0.005 0.010 10 6.759 1.851 -0.029 1.675 1.899 1.630 -0.080 -0.141 -0.075 0.006 0.006 0.004 0.006 0.006 11 6.736 1.850 -0.027 1.654 1.891 1.627 -0.075 -0.135 -0.077 0.006 0.006 0.004 0.006 0.007 12 6.771 1.811 -0.014 1.702 1.769 1.725 -0.077 -0.086 -0.088 0.008 0.005 0.005 0.005 0.006 25 6.792 1.861 -0.040 1.741 1.755 1.741 -0.097 -0.107 -0.094 0.006 0.007 0.006 0.007 0.006 26 6.789 1.859 -0.040 1.734 1.756 1.749 -0.096 -0.107 -0.099 0.006 0.007 0.005 0.007 0.006 27 6.801 1.879 -0.051 1.743 1.758 1.758 -0.110 -0.110 -0.102 0.008 0.008 0.007 0.007 0.006 28 6.807 1.861 -0.043 1.758 1.746 1.757 -0.097 -0.107 -0.103 0.006 0.007 0.006 0.008 0.006 29 6.815 1.860 -0.044 1.760 1.766 1.748 -0.103 -0.110 -0.098 0.007 0.008 0.006 0.008 0.007 30 6.785 1.860 -0.039 1.744 1.738 1.748 -0.096 -0.103 -0.098 0.006 0.007 0.006 0.007 0.006 31 6.800 1.860 -0.042 1.756 1.749 1.749 -0.101 -0.108 -0.099 0.007 0.008 0.005 0.007 0.006 32 6.781 1.859 -0.038 1.745 1.745 1.734 -0.097 -0.103 -0.095 0.006 0.007 0.005 0.007 0.006 33 6.785 1.859 -0.039 1.744 1.751 1.737 -0.097 -0.107 -0.096 0.006 0.007 0.005 0.007 0.006 34 6.810 1.869 -0.049 1.751 1.802 1.725 -0.108 -0.108 -0.104 0.007 0.006 0.006 0.006 0.008 35 6.808 1.860 -0.043 1.750 1.768 1.749 -0.099 -0.111 -0.100 0.007 0.008 0.006 0.008 0.007 36 6.790 1.883 -0.052 1.758 1.761 1.722 -0.104 -0.110 -0.104 0.007 0.006 0.007 0.006 0.007 49 6.820 1.855 -0.042 1.767 1.750 1.768 -0.104 -0.103 -0.105 0.007 0.008 0.006 0.008 0.007 50 6.820 1.855 -0.042 1.769 1.753 1.764 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.836 1.856 -0.045 1.780 1.758 1.770 -0.109 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.816 1.855 -0.041 1.768 1.749 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.814 1.855 -0.041 1.762 1.754 1.761 -0.103 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 54 6.809 1.855 -0.040 1.761 1.751 1.756 -0.102 -0.105 -0.101 0.007 0.007 0.006 0.007 0.006 55 6.815 1.856 -0.041 1.759 1.758 1.761 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.809 1.856 -0.041 1.759 1.751 1.759 -0.102 -0.107 -0.101 0.007 0.007 0.006 0.007 0.007 57 6.809 1.855 -0.041 1.756 1.754 1.761 -0.101 -0.107 -0.101 0.006 0.007 0.006 0.008 0.007 58 6.838 1.859 -0.047 1.772 1.760 1.780 -0.108 -0.104 -0.109 0.007 0.008 0.006 0.008 0.007 59 6.818 1.856 -0.042 1.762 1.758 1.762 -0.103 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 60 6.815 1.855 -0.041 1.755 1.762 1.761 -0.102 -0.109 -0.102 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 6.831 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 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.830 1.855 -0.043 1.770 1.766 1.767 -0.107 -0.107 -0.105 0.006 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 1.854 -0.043 1.771 1.763 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 1.765 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 -0.042 1.765 1.749 1.767 -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 1.768 -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 1.748 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 1.767 -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 1.748 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 11.141 0.337 0.238 1.961 1.979 1.966 1.978 1.953 0.010 0.008 0.010 0.008 0.010 0.228 0.229 0.227 14 11.127 0.315 0.251 1.958 1.974 1.963 1.975 1.949 0.010 0.008 0.011 0.009 0.011 0.227 0.236 0.231 15 11.174 0.347 0.249 1.966 1.976 1.972 1.983 1.961 0.009 0.006 0.008 0.005 0.007 0.246 0.227 0.211 16 11.128 0.319 0.247 1.957 1.979 1.967 1.973 1.967 0.009 0.007 0.010 0.008 0.009 0.212 0.231 0.233 17 11.132 0.322 0.244 1.965 1.974 1.968 1.979 1.963 0.009 0.008 0.009 0.006 0.009 0.229 0.230 0.215 18 11.122 0.317 0.248 1.955 1.977 1.967 1.976 1.967 0.009 0.008 0.010 0.008 0.009 0.212 0.231 0.229 19 11.123 0.317 0.249 1.951 1.974 1.960 1.973 1.954 0.011 0.009 0.011 0.010 0.011 0.230 0.233 0.229 20 11.144 0.325 0.247 1.971 1.976 1.971 1.978 1.959 0.008 0.008 0.009 0.007 0.009 0.227 0.234 0.216 21 11.134 0.331 0.243 1.940 1.975 1.963 1.978 1.965 0.010 0.009 0.011 0.008 0.011 0.232 0.233 0.224 22 11.161 0.046 0.448 1.977 1.977 1.980 1.971 1.976 0.005 0.006 0.004 0.006 0.007 0.255 0.245 0.260 23 11.128 0.316 0.250 1.949 1.975 1.964 1.973 1.959 0.011 0.009 0.011 0.009 0.011 0.231 0.234 0.228 24 11.197 0.382 0.246 1.965 1.984 1.971 1.981 1.963 0.008 0.005 0.007 0.004 0.009 0.231 0.219 0.222 37 11.202 0.369 0.227 1.976 1.979 1.973 1.977 1.976 0.005 0.005 0.007 0.005 0.005 0.228 0.231 0.238 38 11.178 0.349 0.231 1.974 1.978 1.972 1.979 1.974 0.006 0.006 0.008 0.005 0.006 0.236 0.225 0.229 39 11.187 0.306 0.271 1.976 1.979 1.971 1.978 1.974 0.005 0.004 0.006 0.005 0.006 0.231 0.238 0.237 40 11.185 0.365 0.223 1.974 1.978 1.972 1.977 1.974 0.006 0.006 0.008 0.006 0.006 0.235 0.225 0.230 41 11.191 0.371 0.219 1.975 1.978 1.974 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.231 0.225 0.235 42 11.193 0.384 0.211 1.974 1.979 1.975 1.979 1.974 0.006 0.005 0.008 0.005 0.006 0.233 0.222 0.231 43 11.184 0.363 0.223 1.974 1.978 1.973 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.233 0.223 0.234 44 11.209 0.400 0.206 1.977 1.979 1.975 1.978 1.973 0.006 0.006 0.008 0.006 0.006 0.233 0.228 0.228 45 11.181 0.359 0.225 1.974 1.978 1.972 1.977 1.974 0.006 0.005 0.008 0.006 0.006 0.230 0.224 0.235 46 11.197 0.380 0.214 1.975 1.979 1.974 1.980 1.972 0.007 0.005 0.007 0.005 0.006 0.231 0.229 0.232 47 11.194 0.386 0.212 1.972 1.979 1.975 1.979 1.977 0.006 0.006 0.008 0.006 0.006 0.220 0.223 0.239 48 11.191 0.293 0.285 1.977 1.974 1.969 1.980 1.976 0.005 0.005 0.006 0.005 0.004 0.242 0.240 0.230 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 11.172 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 11.169 0.328 0.238 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 64 11.174 0.333 0.236 1.976 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.230 0.234 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 11.147 0.315 0.242 1.976 1.979 1.974 1.980 1.975 0.005 0.005 0.007 0.005 0.005 0.228 0.220 0.230 67 11.172 0.337 0.234 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.229 0.230 68 11.179 0.348 0.228 1.976 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.232 0.230 0.231 69 11.177 0.342 0.231 1.976 1.980 1.973 1.979 1.976 0.006 0.005 0.007 0.005 0.006 0.233 0.230 0.229 70 11.178 0.336 0.237 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.232 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 0.229 0.229 72 11.173 0.346 0.228 1.976 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.230 0.228 0.231 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 11.169 0.319 0.245 1.975 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 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 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 0.006 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 0.233 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 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.229 0.228 93 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 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 0.228 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 2.004 0.503 0.034 0.182 0.254 0.178 0.111 0.065 0.124 0.131 0.095 0.058 0.125 0.144 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1440 MB siesta: ============================== Begin CG move = 64 ============================== outcoor: Atomic coordinates (fractional): 0.48151875 0.41984476 0.37728914 1 1 O 0.48039558 0.92099625 0.37361933 1 2 O 0.98615437 0.16848167 0.37539498 1 3 O 1.00395861 0.65817735 0.37731769 1 4 O 0.65092121 0.16861241 0.37596784 1 5 O 0.64258052 0.67901561 0.38100718 1 6 O 0.81661768 0.42214769 0.38056841 1 7 O 0.82056661 0.91893559 0.37561347 1 8 O 0.15061381 0.44275518 0.37392513 1 9 O 0.14977537 0.91392282 0.37871205 1 10 O 0.31303231 0.17265870 0.37531297 1 11 O 0.32458027 0.67148496 0.38699328 1 12 O 0.64953183 0.33756058 0.36962487 2 13 Zn 0.65073985 0.84020387 0.36708511 2 14 Zn 0.97645145 0.33314900 0.37107482 2 15 Zn 0.98512515 0.83508023 0.36769660 2 16 Zn 0.31687526 0.33828942 0.36577388 2 17 Zn 0.31658841 0.82993890 0.36956680 2 18 Zn 0.48204593 0.08816749 0.36592313 2 19 Zn 0.48484584 0.58761666 0.36910246 2 20 Zn 0.14996432 0.07987544 0.36763925 2 21 Zn 0.01587309 0.52254252 0.34480409 2 22 Zn 0.81900730 0.08730404 0.36607327 2 23 Zn 0.80156325 0.58947944 0.37557400 2 24 Zn 0.65135290 0.33247882 0.32379387 1 25 O 0.65488990 0.82834834 0.32321818 1 26 O 0.98515559 0.34282588 0.32556070 1 27 O 0.98307625 0.84242549 0.32468923 1 28 O 0.31963631 0.32926799 0.32250870 1 29 O 0.31660680 0.82847973 0.32524209 1 30 O 0.48528971 0.08145653 0.32252356 1 31 O 0.48436176 0.58245613 0.32457420 1 32 O 0.14889223 0.08149269 0.32288911 1 33 O 0.13750983 0.58788183 0.31732850 1 34 O 0.81949444 0.08829240 0.32207008 1 35 O 0.82751436 0.58095330 0.32514891 1 36 O 0.81270970 0.41435726 0.30916320 2 37 Zn 0.81577426 0.92284754 0.30952436 2 38 Zn 0.15872881 0.40921148 0.30764655 2 39 Zn 0.15265228 0.91389010 0.30970238 2 40 Zn 0.48583756 0.41498087 0.31004349 2 41 Zn 0.48464315 0.91207998 0.31062136 2 42 Zn 0.65025157 0.16764076 0.30876160 2 43 Zn 0.65229048 0.66171096 0.30943014 2 44 Zn 0.31736757 0.16196828 0.30851507 2 45 Zn 0.31721687 0.66676756 0.30962556 2 46 Zn 0.98568844 0.17134865 0.30968666 2 47 Zn 0.97178895 0.68574913 0.30676416 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 0.16629370 0.59274546 0.38305147 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 -6.8710 D Electric field for dipole correction = 0.000000 -0.000000 0.001899 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.1872 -117981.1904 -117981.2771 0.0749 -5.0979 Dipole moment in unit cell = -0.0000 0.0000 -34.6254 D Electric field for dipole correction = 0.000000 -0.000000 0.009571 Ry/Bohr/e siesta: 2 -118115.9658 -117977.2370 -117977.3302 2.8191 -2.5548 Dipole moment in unit cell = -0.0000 0.0000 -7.1689 D Electric field for dipole correction = 0.000000 -0.000000 0.001982 Ry/Bohr/e siesta: 3 -117981.1363 -117981.1748 -117981.2658 0.0743 -5.0815 Dipole moment in unit cell = -0.0000 0.0000 -7.3254 D Electric field for dipole correction = 0.000000 -0.000000 0.002025 Ry/Bohr/e siesta: 4 -117981.1226 -117981.1634 -117981.2559 0.0726 -5.0729 Dipole moment in unit cell = -0.0000 0.0000 -7.4900 D Electric field for dipole correction = 0.000000 -0.000000 0.002070 Ry/Bohr/e siesta: 5 -117981.1146 -117981.1455 -117981.2354 0.0682 -5.0663 Dipole moment in unit cell = -0.0000 0.0000 -7.4518 D Electric field for dipole correction = 0.000000 -0.000000 0.002060 Ry/Bohr/e siesta: 6 -117981.1094 -117981.1376 -117981.2248 0.0631 -5.0795 Dipole moment in unit cell = -0.0000 0.0000 -7.3829 D Electric field for dipole correction = 0.000000 -0.000000 0.002041 Ry/Bohr/e siesta: 7 -117981.1050 -117981.1099 -117981.1974 0.0477 -5.1084 Dipole moment in unit cell = -0.0000 0.0000 -7.5572 D Electric field for dipole correction = 0.000000 -0.000000 0.002089 Ry/Bohr/e siesta: 8 -117981.1033 -117981.0749 -117981.1639 0.0351 -5.1044 Dipole moment in unit cell = -0.0000 0.0000 -7.6097 D Electric field for dipole correction = 0.000000 -0.000000 0.002103 Ry/Bohr/e siesta: 9 -117981.1028 -117981.0573 -117981.1425 0.0290 -5.1018 Dipole moment in unit cell = -0.0000 0.0000 -7.6036 D Electric field for dipole correction = 0.000000 -0.000000 0.002102 Ry/Bohr/e siesta: 10 -117981.1015 -117981.0199 -117981.1043 0.0120 -5.1146 Dipole moment in unit cell = -0.0000 0.0000 -7.5938 D Electric field for dipole correction = 0.000000 -0.000000 0.002099 Ry/Bohr/e siesta: 11 -117981.1018 -117980.9996 -117981.0857 0.0165 -5.1173 Dipole moment in unit cell = -0.0000 0.0000 -7.6654 D Electric field for dipole correction = 0.000000 -0.000000 0.002119 Ry/Bohr/e siesta: 12 -117981.0983 -117980.9863 -117981.0739 0.0108 -5.1057 Dipole moment in unit cell = -0.0000 0.0000 -7.6898 D Electric field for dipole correction = 0.000000 -0.000000 0.002125 Ry/Bohr/e siesta: 13 -117981.0977 -117980.9836 -117981.0704 0.0109 -5.1015 Dipole moment in unit cell = -0.0000 0.0000 -7.6781 D Electric field for dipole correction = 0.000000 -0.000000 0.002122 Ry/Bohr/e siesta: 14 -117981.0954 -117980.9913 -117981.0780 0.0069 -5.0969 Dipole moment in unit cell = -0.0000 0.0000 -7.6663 D Electric field for dipole correction = 0.000000 -0.000000 0.002119 Ry/Bohr/e siesta: 15 -117981.0950 -117980.9962 -117981.0833 0.0061 -5.0957 Dipole moment in unit cell = -0.0000 0.0000 -7.6363 D Electric field for dipole correction = 0.000000 -0.000000 0.002111 Ry/Bohr/e siesta: 16 -117981.0946 -117981.0070 -117981.0942 0.0041 -5.0961 Dipole moment in unit cell = -0.0000 0.0000 -7.6261 D Electric field for dipole correction = 0.000000 -0.000000 0.002108 Ry/Bohr/e siesta: 17 -117981.0945 -117981.0091 -117981.0965 0.0035 -5.0970 Dipole moment in unit cell = -0.0000 0.0000 -7.5953 D Electric field for dipole correction = 0.000000 -0.000000 0.002099 Ry/Bohr/e siesta: 18 -117981.0943 -117981.0259 -117981.1133 0.0032 -5.0976 Dipole moment in unit cell = -0.0000 0.0000 -7.5880 D Electric field for dipole correction = 0.000000 -0.000000 0.002097 Ry/Bohr/e siesta: 19 -117981.0944 -117981.0365 -117981.1241 0.0019 -5.0967 Dipole moment in unit cell = -0.0000 0.0000 -7.6020 D Electric field for dipole correction = 0.000000 -0.000000 0.002101 Ry/Bohr/e siesta: 20 -117981.0943 -117981.0470 -117981.1345 0.0031 -5.0937 Dipole moment in unit cell = -0.0000 0.0000 -7.6003 D Electric field for dipole correction = 0.000000 -0.000000 0.002101 Ry/Bohr/e siesta: 21 -117981.0943 -117981.0569 -117981.1442 0.0017 -5.0930 Dipole moment in unit cell = -0.0000 0.0000 -7.6082 D Electric field for dipole correction = 0.000000 -0.000000 0.002103 Ry/Bohr/e siesta: 22 -117981.0943 -117981.0660 -117981.1532 0.0007 -5.0924 Dipole moment in unit cell = -0.0000 0.0000 -7.6007 D Electric field for dipole correction = 0.000000 -0.000000 0.002101 Ry/Bohr/e siesta: 23 -117981.0943 -117981.0691 -117981.1562 0.0012 -5.0935 Dipole moment in unit cell = -0.0000 0.0000 -7.5976 D Electric field for dipole correction = 0.000000 -0.000000 0.002100 Ry/Bohr/e siesta: 24 -117981.0943 -117981.0708 -117981.1581 0.0013 -5.0940 Dipole moment in unit cell = -0.0000 0.0000 -7.5994 D Electric field for dipole correction = 0.000000 -0.000000 0.002100 Ry/Bohr/e siesta: 25 -117981.0942 -117981.0793 -117981.1666 0.0005 -5.0947 Dipole moment in unit cell = -0.0000 0.0000 -7.5987 D Electric field for dipole correction = 0.000000 -0.000000 0.002100 Ry/Bohr/e siesta: E_KS(eV) = -117981.0803 siesta: Atomic forces (eV/Ang): 1 -0.201062 0.151408 0.084316 2 0.228777 0.062340 0.180765 3 0.068077 -0.115199 0.299756 4 0.085206 -0.355612 0.091995 5 0.004664 -0.064858 0.016064 6 0.008130 0.032579 0.016683 7 0.215972 0.112850 -0.058303 8 -0.275165 0.206123 0.164265 9 -0.090620 -0.017389 0.357513 10 0.228556 0.203056 0.005006 11 0.084710 -0.140055 0.069236 12 -1.609937 -1.169169 -0.373358 13 0.132710 -0.049383 -0.303009 14 0.040386 -0.236836 -0.064412 15 -0.138627 -0.666898 0.421736 16 0.045699 0.161706 -0.251277 17 0.385603 -0.226050 -0.231185 18 -0.098920 0.203919 -0.196963 19 0.036592 0.219000 -0.090428 20 0.040272 0.015681 -0.046309 21 0.305754 -0.413491 -0.165140 22 -1.400007 -0.005704 -0.402205 23 -0.332234 -0.206114 -0.166023 24 -0.012964 -0.018969 0.162579 25 -0.027832 -0.001008 0.238581 26 -0.012078 0.109927 -0.022061 27 0.188914 0.264380 -0.003140 28 -0.089103 -0.453848 -0.167426 29 -0.149911 0.112939 0.196072 30 -0.043003 0.069970 -0.022872 31 -0.023868 0.030220 -0.156895 32 -0.195787 0.177081 0.005480 33 0.189062 0.171770 0.013153 34 0.767398 -0.118160 -0.116497 35 -0.184143 0.157159 0.189670 36 0.109462 0.074182 0.207582 37 -0.078368 -0.183747 -0.038538 38 0.036549 -0.406229 0.068219 39 0.221868 0.206867 -0.238491 40 0.129618 0.041522 -0.001018 41 -0.009153 -0.020191 -0.105503 42 -0.063317 -0.027510 0.080708 43 -0.034679 0.203194 0.125013 44 -0.092781 0.147386 0.051831 45 -0.009746 -0.043286 0.229986 46 0.246365 -0.160086 -0.339892 47 0.108917 0.013962 -0.108991 48 0.072952 0.320498 -0.057568 49 0.020822 0.045934 0.314680 50 0.042887 -0.044195 0.269865 51 -0.029286 -0.125198 -0.398959 52 -0.005138 -0.077290 0.399103 53 0.011340 0.038104 0.431239 54 -0.029798 -0.054087 0.552124 55 0.001942 0.056287 0.367672 56 0.121088 -0.125620 0.768748 57 0.032759 0.195248 0.620776 58 -0.214417 0.177727 -0.260395 59 -0.040378 0.026003 0.352390 60 0.024818 0.003174 0.586610 61 -0.022407 0.057774 0.111203 62 -0.064368 0.017310 -0.048213 63 0.031662 -0.020937 0.118720 64 -0.066764 0.042546 0.079783 65 0.000606 0.032292 0.102784 66 0.110930 0.090194 0.242355 67 0.107584 -0.078914 -0.119523 68 0.074616 -0.051182 -0.048172 69 -0.017257 -0.109595 -0.152804 70 -0.002507 0.103812 -0.212529 71 -0.076836 -0.086316 -0.084235 72 -0.057905 0.030117 0.006515 73 0.010688 0.003396 -0.045741 74 0.014894 0.001230 -0.008571 75 0.000292 0.009101 -0.057198 76 0.012910 0.008157 -0.046593 77 -0.006390 0.001378 -0.037910 78 -0.027761 -0.002244 -0.001182 79 -0.008174 0.009085 0.007485 80 -0.011265 0.002001 -0.020000 81 -0.001263 0.021097 0.018685 82 0.001292 -0.004783 0.014541 83 0.013725 0.011606 0.004766 84 0.012660 -0.013507 0.010080 85 -0.001079 0.028411 0.096748 86 0.000198 0.042442 0.073142 87 0.005837 0.034564 0.103026 88 0.009985 0.043934 0.110999 89 -0.007119 0.028425 0.108692 90 -0.013073 0.036340 0.096148 91 0.006240 -0.022373 -0.108446 92 0.010400 -0.017896 -0.107257 93 -0.006988 -0.022814 -0.112520 94 -0.003594 -0.014371 -0.106070 95 -0.000470 -0.015642 -0.100751 96 -0.007547 -0.008602 -0.092584 97 -0.001882 0.023539 0.153153 98 -0.002231 0.018626 0.156298 99 0.000156 0.025338 0.157291 100 0.000236 0.021189 0.160623 101 0.002036 0.022793 0.152789 102 0.003238 0.020247 0.156687 103 0.003762 -0.015924 0.016808 104 0.003257 -0.018785 0.015374 105 -0.001548 -0.017324 0.012119 106 0.000130 -0.018771 0.009738 107 -0.001826 -0.014633 0.017542 108 -0.002294 -0.016855 0.015072 109 0.000114 -0.171673 -0.167697 110 0.000519 -0.169333 -0.169655 111 0.001607 -0.170723 -0.169485 112 0.001428 -0.167834 -0.171791 113 -0.002658 -0.169400 -0.169890 114 -0.002866 -0.169213 -0.171958 115 -0.000823 0.068204 -0.204772 116 -0.000803 0.071798 -0.204432 117 -0.001765 0.067820 -0.201922 118 -0.002254 0.069350 -0.204061 119 0.002290 0.065558 -0.204057 120 0.001204 0.071228 -0.201788 121 -0.000171 0.067521 -0.341855 122 -0.000288 0.066348 -0.338908 123 0.000600 0.068447 -0.335847 124 0.000845 0.067291 -0.335304 125 -0.000508 0.067074 -0.349237 126 -0.000321 0.064845 -0.349945 127 -0.000015 -0.030124 -0.205683 128 -0.000042 -0.030717 -0.207934 129 0.000122 -0.030908 -0.210603 130 0.000078 -0.031046 -0.210193 131 -0.000081 -0.028889 -0.197339 132 -0.000098 -0.029023 -0.196358 133 1.584601 1.282751 0.764500 ---------------------------------------- Tot 0.351044 -0.399160 -0.384789 ---------------------------------------- Max 1.609937 Res 0.229418 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.609937 constrained Stress-tensor-Voigt (kbar): -19.32 -19.77 -8.86 0.35 -0.08 0.17 (Free)E + p*V (eV/cell) -117928.2785 Target enthalpy (eV/cell) -117981.1677 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 6.766 1.845 -0.028 1.641 1.908 1.671 -0.077 -0.142 -0.079 0.007 0.006 0.003 0.006 0.006 2 6.752 1.843 -0.027 1.647 1.889 1.661 -0.078 -0.134 -0.078 0.007 0.006 0.003 0.006 0.007 3 6.778 1.840 -0.028 1.663 1.936 1.635 -0.073 -0.143 -0.081 0.006 0.006 0.003 0.006 0.007 4 6.773 1.817 -0.024 1.724 1.785 1.722 -0.093 -0.094 -0.094 0.008 0.006 0.004 0.005 0.006 5 6.735 1.848 -0.026 1.646 1.901 1.623 -0.076 -0.136 -0.074 0.007 0.006 0.003 0.006 0.006 6 6.773 1.850 -0.031 1.641 1.911 1.664 -0.077 -0.140 -0.074 0.006 0.006 0.004 0.006 0.007 7 6.780 1.844 -0.030 1.646 1.925 1.664 -0.074 -0.146 -0.081 0.007 0.006 0.003 0.006 0.007 8 6.750 1.846 -0.027 1.657 1.898 1.638 -0.080 -0.137 -0.074 0.007 0.006 0.004 0.006 0.007 9 6.796 1.825 -0.031 1.746 1.791 1.729 -0.105 -0.095 -0.096 0.005 0.007 0.004 0.005 0.010 10 6.758 1.850 -0.028 1.676 1.897 1.631 -0.080 -0.140 -0.075 0.006 0.006 0.004 0.006 0.006 11 6.739 1.849 -0.027 1.653 1.894 1.630 -0.074 -0.136 -0.078 0.006 0.006 0.003 0.006 0.007 12 6.736 1.810 -0.010 1.684 1.775 1.683 -0.070 -0.090 -0.074 0.008 0.005 0.005 0.005 0.005 25 6.792 1.861 -0.040 1.739 1.757 1.740 -0.097 -0.108 -0.094 0.006 0.007 0.006 0.007 0.006 26 6.787 1.860 -0.039 1.734 1.753 1.750 -0.097 -0.107 -0.099 0.006 0.007 0.005 0.007 0.006 27 6.801 1.880 -0.052 1.737 1.760 1.763 -0.110 -0.111 -0.104 0.008 0.008 0.007 0.007 0.006 28 6.803 1.862 -0.043 1.759 1.743 1.753 -0.098 -0.106 -0.101 0.007 0.007 0.006 0.008 0.006 29 6.812 1.860 -0.044 1.757 1.766 1.747 -0.102 -0.110 -0.097 0.007 0.008 0.006 0.008 0.007 30 6.784 1.860 -0.039 1.742 1.738 1.747 -0.096 -0.103 -0.098 0.006 0.007 0.006 0.007 0.006 31 6.797 1.860 -0.041 1.755 1.747 1.750 -0.100 -0.107 -0.099 0.007 0.008 0.005 0.007 0.006 32 6.780 1.859 -0.038 1.745 1.747 1.732 -0.097 -0.103 -0.095 0.006 0.007 0.005 0.007 0.006 33 6.785 1.859 -0.039 1.745 1.752 1.735 -0.097 -0.107 -0.096 0.006 0.007 0.005 0.007 0.006 34 6.816 1.869 -0.050 1.751 1.807 1.730 -0.109 -0.111 -0.104 0.007 0.006 0.006 0.006 0.008 35 6.810 1.860 -0.043 1.751 1.770 1.748 -0.099 -0.112 -0.100 0.007 0.008 0.006 0.008 0.007 36 6.789 1.882 -0.051 1.747 1.769 1.723 -0.101 -0.111 -0.103 0.007 0.006 0.007 0.006 0.007 49 6.821 1.855 -0.043 1.768 1.751 1.767 -0.105 -0.103 -0.105 0.007 0.008 0.006 0.008 0.007 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 6.836 1.856 -0.045 1.781 1.756 1.772 -0.109 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.816 1.855 -0.041 1.769 1.749 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.815 1.855 -0.041 1.763 1.754 1.761 -0.103 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 54 6.811 1.855 -0.040 1.762 1.751 1.758 -0.102 -0.105 -0.102 0.007 0.007 0.006 0.007 0.006 55 6.816 1.856 -0.042 1.759 1.759 1.761 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.809 1.856 -0.041 1.758 1.752 1.759 -0.101 -0.107 -0.101 0.007 0.007 0.006 0.007 0.007 57 6.809 1.855 -0.041 1.756 1.755 1.760 -0.101 -0.107 -0.101 0.006 0.007 0.006 0.008 0.007 58 6.831 1.858 -0.045 1.767 1.760 1.774 -0.106 -0.106 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.818 1.856 -0.042 1.761 1.759 1.763 -0.103 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 60 6.812 1.855 -0.040 1.754 1.762 1.760 -0.101 -0.108 -0.101 0.007 0.007 0.006 0.007 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 0.006 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.770 1.765 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.830 1.855 -0.043 1.770 1.766 1.767 -0.107 -0.107 -0.105 0.006 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 1.765 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 -0.042 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 -0.041 1.766 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 1.748 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 1.748 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 1.748 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 1.736 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 11.139 0.336 0.238 1.961 1.979 1.966 1.978 1.953 0.010 0.007 0.010 0.007 0.010 0.227 0.228 0.226 14 11.128 0.316 0.250 1.959 1.974 1.962 1.974 1.950 0.011 0.008 0.011 0.009 0.010 0.227 0.236 0.230 15 11.182 0.352 0.251 1.967 1.975 1.972 1.984 1.961 0.009 0.006 0.008 0.005 0.007 0.248 0.228 0.210 16 11.121 0.312 0.251 1.956 1.979 1.966 1.973 1.966 0.009 0.007 0.010 0.008 0.010 0.210 0.232 0.232 17 11.130 0.323 0.243 1.966 1.975 1.968 1.979 1.963 0.009 0.008 0.009 0.006 0.009 0.228 0.230 0.214 18 11.120 0.310 0.253 1.954 1.976 1.966 1.976 1.966 0.009 0.008 0.010 0.009 0.010 0.214 0.232 0.229 19 11.122 0.316 0.250 1.951 1.974 1.960 1.973 1.954 0.011 0.009 0.011 0.010 0.012 0.230 0.233 0.229 20 11.148 0.327 0.247 1.972 1.975 1.971 1.977 1.959 0.008 0.008 0.009 0.007 0.009 0.227 0.235 0.218 21 11.133 0.331 0.242 1.941 1.975 1.963 1.979 1.966 0.010 0.009 0.011 0.008 0.011 0.231 0.232 0.223 22 11.145 0.007 0.468 1.976 1.976 1.981 1.972 1.977 0.005 0.005 0.004 0.005 0.007 0.256 0.244 0.261 23 11.128 0.316 0.250 1.950 1.975 1.965 1.973 1.960 0.010 0.009 0.011 0.009 0.011 0.230 0.233 0.228 24 11.194 0.388 0.243 1.966 1.985 1.970 1.982 1.963 0.008 0.005 0.006 0.004 0.009 0.229 0.215 0.220 37 11.202 0.363 0.231 1.976 1.979 1.973 1.978 1.976 0.005 0.005 0.007 0.005 0.005 0.230 0.231 0.237 38 11.176 0.347 0.232 1.974 1.978 1.972 1.979 1.974 0.006 0.006 0.008 0.005 0.006 0.236 0.225 0.229 39 11.194 0.314 0.269 1.976 1.980 1.971 1.978 1.975 0.005 0.004 0.006 0.005 0.006 0.229 0.239 0.238 40 11.185 0.363 0.224 1.974 1.978 1.971 1.977 1.974 0.006 0.006 0.008 0.006 0.006 0.236 0.226 0.231 41 11.189 0.365 0.222 1.975 1.978 1.973 1.979 1.973 0.006 0.005 0.007 0.005 0.006 0.231 0.226 0.236 42 11.191 0.383 0.211 1.974 1.979 1.974 1.979 1.974 0.006 0.005 0.008 0.005 0.007 0.232 0.222 0.231 43 11.182 0.360 0.225 1.974 1.978 1.972 1.978 1.974 0.006 0.005 0.008 0.006 0.006 0.234 0.223 0.233 44 11.206 0.399 0.205 1.977 1.979 1.975 1.978 1.973 0.006 0.006 0.008 0.006 0.006 0.233 0.227 0.228 45 11.183 0.363 0.223 1.974 1.978 1.973 1.977 1.975 0.006 0.005 0.008 0.006 0.006 0.230 0.223 0.235 46 11.198 0.379 0.215 1.975 1.979 1.974 1.980 1.972 0.007 0.005 0.007 0.005 0.007 0.232 0.230 0.231 47 11.187 0.378 0.216 1.972 1.979 1.974 1.979 1.977 0.006 0.006 0.008 0.006 0.007 0.219 0.223 0.239 48 11.195 0.311 0.270 1.976 1.975 1.972 1.981 1.976 0.005 0.005 0.006 0.005 0.004 0.241 0.238 0.229 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 11.172 0.327 0.240 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.231 0.233 63 11.169 0.328 0.238 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 64 11.173 0.333 0.236 1.976 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.234 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 11.152 0.318 0.241 1.976 1.979 1.974 1.980 1.975 0.005 0.005 0.007 0.005 0.005 0.228 0.222 0.231 67 11.172 0.337 0.234 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 68 11.179 0.348 0.228 1.976 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.232 0.230 0.231 69 11.175 0.342 0.231 1.976 1.980 1.973 1.979 1.976 0.006 0.005 0.007 0.005 0.006 0.232 0.230 0.229 70 11.178 0.338 0.235 1.975 1.980 1.973 1.979 1.976 0.006 0.005 0.006 0.005 0.006 0.231 0.232 0.231 71 11.175 0.343 0.231 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 11.173 0.345 0.228 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 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.245 1.975 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 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 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 0.006 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 0.233 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 0.372 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 0.371 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 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 0.228 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 0.201 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 0.200 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 2.029 0.524 0.033 0.178 0.254 0.174 0.113 0.065 0.135 0.134 0.094 0.059 0.124 0.143 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1444 MB siesta: ============================== Begin CG move = 65 ============================== outcoor: Atomic coordinates (fractional): 0.48009260 0.41933224 0.37736901 1 1 O 0.48066552 0.92081439 0.37370214 1 2 O 0.98622604 0.16884495 0.37529127 1 3 O 1.00694517 0.65917142 0.37800122 1 4 O 0.65085369 0.16854060 0.37599346 1 5 O 0.64440892 0.67803382 0.38075709 1 6 O 0.81648158 0.42224909 0.38055417 1 7 O 0.81972012 0.91915976 0.37555920 1 8 O 0.14988547 0.44249629 0.37437801 1 9 O 0.14949266 0.91474111 0.37890618 1 10 O 0.31313763 0.17265955 0.37562218 1 11 O 0.32280713 0.66921254 0.38688165 1 12 O 0.64958991 0.33765194 0.36946116 2 13 Zn 0.65047088 0.83950845 0.36721665 2 14 Zn 0.97621917 0.33409727 0.37082423 2 15 Zn 0.98522576 0.83556459 0.36740011 2 16 Zn 0.31631110 0.33801367 0.36546774 2 17 Zn 0.31535128 0.83011194 0.36954900 2 18 Zn 0.48181192 0.08833492 0.36596362 2 19 Zn 0.48619744 0.58706517 0.36931264 2 20 Zn 0.15050788 0.07985208 0.36754258 2 21 Zn 0.01760491 0.53130802 0.34442736 2 22 Zn 0.81847320 0.08712544 0.36598030 2 23 Zn 0.80187686 0.58897493 0.37441039 2 24 Zn 0.65167164 0.33211945 0.32400005 1 25 O 0.65470264 0.82842124 0.32324441 1 26 O 0.98528803 0.34385223 0.32571210 1 27 O 0.98349282 0.83850846 0.32439270 1 28 O 0.31934951 0.32885259 0.32239905 1 29 O 0.31593702 0.82893665 0.32529929 1 30 O 0.48512014 0.08165402 0.32255160 1 31 O 0.48602528 0.58259694 0.32484986 1 32 O 0.14924365 0.08172834 0.32292335 1 33 O 0.14065905 0.58682106 0.31597592 1 34 O 0.81966460 0.08703389 0.32210211 1 35 O 0.82913308 0.58087278 0.32541990 1 36 O 0.81349754 0.41330308 0.30924403 2 37 Zn 0.81640142 0.92131479 0.30952232 2 38 Zn 0.15713748 0.40786462 0.30763273 2 39 Zn 0.15222425 0.91386954 0.30971874 2 40 Zn 0.48574851 0.41473205 0.31021037 2 41 Zn 0.48435632 0.91220095 0.31086246 2 42 Zn 0.65041907 0.16664343 0.30885055 2 43 Zn 0.65201686 0.66236632 0.30944333 2 44 Zn 0.31758484 0.16188407 0.30852378 2 45 Zn 0.32053166 0.66774169 0.30929088 2 46 Zn 0.98565701 0.17201243 0.30965508 2 47 Zn 0.97017703 0.68532272 0.30589893 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 0.17031587 0.59299729 0.38425551 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 -7.6689 D Electric field for dipole correction = 0.000000 -0.000000 0.002120 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.2407 -117981.0579 -117981.1453 0.0748 -5.1380 Dipole moment in unit cell = -0.0000 0.0000 -8.1636 D Electric field for dipole correction = 0.000000 -0.000000 0.002256 Ry/Bohr/e siesta: 2 -117984.9389 -117980.8281 -117980.9200 1.6437 -4.1211 Dipole moment in unit cell = -0.0000 0.0000 -7.7072 D Electric field for dipole correction = 0.000000 -0.000000 0.002130 Ry/Bohr/e siesta: 3 -117981.2394 -117981.0714 -117981.1066 0.1451 -5.1095 Dipole moment in unit cell = -0.0000 0.0000 -7.6930 D Electric field for dipole correction = 0.000000 -0.000000 0.002126 Ry/Bohr/e siesta: 4 -117981.2223 -117981.0689 -117981.1569 0.0652 -5.1258 Dipole moment in unit cell = -0.0000 0.0000 -7.7443 D Electric field for dipole correction = 0.000000 -0.000000 0.002141 Ry/Bohr/e siesta: 5 -117981.2496 -117981.0771 -117981.1644 0.1894 -5.0931 Dipole moment in unit cell = -0.0000 0.0000 -7.8547 D Electric field for dipole correction = 0.000000 -0.000000 0.002171 Ry/Bohr/e siesta: 6 -117981.2204 -117981.0970 -117981.1851 0.0627 -5.0775 Dipole moment in unit cell = -0.0000 0.0000 -7.8644 D Electric field for dipole correction = 0.000000 -0.000000 0.002174 Ry/Bohr/e siesta: 7 -117981.2356 -117981.1047 -117981.1909 0.1046 -5.0622 Dipole moment in unit cell = -0.0000 0.0000 -7.8670 D Electric field for dipole correction = 0.000000 -0.000000 0.002174 Ry/Bohr/e siesta: 8 -117981.2272 -117981.1265 -117981.2131 0.0785 -5.0557 Dipole moment in unit cell = -0.0000 0.0000 -7.8553 D Electric field for dipole correction = 0.000000 -0.000000 0.002171 Ry/Bohr/e siesta: 9 -117981.2159 -117981.1358 -117981.2210 0.0449 -5.0628 Dipole moment in unit cell = -0.0000 0.0000 -7.7806 D Electric field for dipole correction = 0.000000 -0.000000 0.002151 Ry/Bohr/e siesta: 10 -117981.2145 -117981.1443 -117981.2299 0.0249 -5.0717 Dipole moment in unit cell = -0.0000 0.0000 -7.6354 D Electric field for dipole correction = 0.000000 -0.000000 0.002110 Ry/Bohr/e siesta: 11 -117981.2121 -117981.1605 -117981.2459 0.0297 -5.0926 Dipole moment in unit cell = -0.0000 0.0000 -7.5914 D Electric field for dipole correction = 0.000000 -0.000000 0.002098 Ry/Bohr/e siesta: 12 -117981.2112 -117981.1703 -117981.2566 0.0206 -5.1005 Dipole moment in unit cell = -0.0000 0.0000 -7.6470 D Electric field for dipole correction = 0.000000 -0.000000 0.002114 Ry/Bohr/e siesta: 13 -117981.2105 -117981.1717 -117981.2586 0.0115 -5.0937 Dipole moment in unit cell = -0.0000 0.0000 -7.6500 D Electric field for dipole correction = 0.000000 -0.000000 0.002114 Ry/Bohr/e siesta: 14 -117981.2101 -117981.1769 -117981.2625 0.0127 -5.0952 Dipole moment in unit cell = -0.0000 0.0000 -7.6542 D Electric field for dipole correction = 0.000000 -0.000000 0.002116 Ry/Bohr/e siesta: 15 -117981.2093 -117981.1800 -117981.2652 0.0123 -5.0953 Dipole moment in unit cell = -0.0000 0.0000 -7.6064 D Electric field for dipole correction = 0.000000 -0.000000 0.002102 Ry/Bohr/e siesta: 16 -117981.2073 -117981.1852 -117981.2704 0.0141 -5.1040 Dipole moment in unit cell = -0.0000 0.0000 -7.6107 D Electric field for dipole correction = 0.000000 -0.000000 0.002104 Ry/Bohr/e siesta: 17 -117981.2070 -117981.1856 -117981.2720 0.0145 -5.1042 Dipole moment in unit cell = -0.0000 0.0000 -7.6369 D Electric field for dipole correction = 0.000000 -0.000000 0.002111 Ry/Bohr/e siesta: 18 -117981.2058 -117981.1911 -117981.2776 0.0104 -5.1060 Dipole moment in unit cell = -0.0000 0.0000 -7.6766 D Electric field for dipole correction = 0.000000 -0.000000 0.002122 Ry/Bohr/e siesta: 19 -117981.2056 -117981.1922 -117981.2790 0.0070 -5.1020 Dipole moment in unit cell = -0.0000 0.0000 -7.6807 D Electric field for dipole correction = 0.000000 -0.000000 0.002123 Ry/Bohr/e siesta: 20 -117981.2053 -117981.1943 -117981.2807 0.0042 -5.1020 Dipole moment in unit cell = -0.0000 0.0000 -7.6752 D Electric field for dipole correction = 0.000000 -0.000000 0.002121 Ry/Bohr/e siesta: 21 -117981.2053 -117981.1944 -117981.2808 0.0047 -5.1026 Dipole moment in unit cell = -0.0000 0.0000 -7.7103 D Electric field for dipole correction = 0.000000 -0.000000 0.002131 Ry/Bohr/e siesta: 22 -117981.2050 -117981.1963 -117981.2827 0.0033 -5.1001 Dipole moment in unit cell = -0.0000 0.0000 -7.6810 D Electric field for dipole correction = 0.000000 -0.000000 0.002123 Ry/Bohr/e siesta: 23 -117981.2047 -117981.1987 -117981.2849 0.0023 -5.1058 Dipole moment in unit cell = -0.0000 0.0000 -7.6830 D Electric field for dipole correction = 0.000000 -0.000000 0.002124 Ry/Bohr/e siesta: 24 -117981.2046 -117981.1990 -117981.2858 0.0013 -5.1058 Dipole moment in unit cell = -0.0000 0.0000 -7.6836 D Electric field for dipole correction = 0.000000 -0.000000 0.002124 Ry/Bohr/e siesta: 25 -117981.2046 -117981.1995 -117981.2862 0.0014 -5.1056 Dipole moment in unit cell = -0.0000 0.0000 -7.6831 D Electric field for dipole correction = 0.000000 -0.000000 0.002124 Ry/Bohr/e siesta: 26 -117981.2046 -117981.2002 -117981.2869 0.0013 -5.1057 Dipole moment in unit cell = -0.0000 0.0000 -7.6828 D Electric field for dipole correction = 0.000000 -0.000000 0.002124 Ry/Bohr/e siesta: 27 -117981.2046 -117981.2011 -117981.2879 0.0011 -5.1052 Dipole moment in unit cell = -0.0000 0.0000 -7.6765 D Electric field for dipole correction = 0.000000 -0.000000 0.002122 Ry/Bohr/e siesta: 28 -117981.2047 -117981.2020 -117981.2887 0.0009 -5.1055 Dipole moment in unit cell = -0.0000 0.0000 -7.6819 D Electric field for dipole correction = 0.000000 -0.000000 0.002123 Ry/Bohr/e siesta: 29 -117981.2047 -117981.2021 -117981.2889 0.0006 -5.1047 Dipole moment in unit cell = -0.0000 0.0000 -7.6826 D Electric field for dipole correction = 0.000000 -0.000000 0.002123 Ry/Bohr/e siesta: 30 -117981.2047 -117981.2021 -117981.2888 0.0006 -5.1046 Dipole moment in unit cell = -0.0000 0.0000 -7.6793 D Electric field for dipole correction = 0.000000 -0.000000 0.002123 Ry/Bohr/e siesta: 31 -117981.2047 -117981.2023 -117981.2890 0.0007 -5.1050 Dipole moment in unit cell = -0.0000 0.0000 -7.6796 D Electric field for dipole correction = 0.000000 -0.000000 0.002123 Ry/Bohr/e siesta: 32 -117981.2046 -117981.2035 -117981.2903 0.0003 -5.1048 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: E_KS(eV) = -117981.2037 siesta: Atomic forces (eV/Ang): 1 -0.045782 0.138245 0.072095 2 0.081993 0.009773 0.147149 3 0.026193 -0.129215 0.220494 4 0.081335 -0.398820 -0.041988 5 -0.009245 -0.029676 0.004255 6 -0.145673 0.140957 0.047252 7 0.090602 0.115184 -0.049723 8 -0.119921 0.121599 0.121308 9 -0.046155 0.318707 0.198964 10 0.197673 0.113408 -0.028406 11 0.081828 -0.102922 0.031018 12 -0.473999 -0.330458 -0.276693 13 0.074809 -0.026954 -0.174581 14 0.066998 -0.146596 -0.086745 15 -0.016112 -0.357112 0.231612 16 0.008106 0.150851 -0.061548 17 0.278307 -0.162585 -0.046878 18 0.071140 0.126482 -0.118690 19 0.045314 0.145165 -0.058736 20 -0.121864 0.082554 -0.065565 21 0.182573 -0.299887 -0.092027 22 -0.932257 -0.236825 0.140098 23 -0.187805 -0.111889 -0.114764 24 0.190300 -0.081565 0.006944 25 -0.049990 -0.014276 0.142384 26 -0.005504 0.095025 -0.011866 27 0.150517 0.139418 -0.015551 28 -0.105591 -0.120803 -0.031964 29 -0.130771 0.145011 0.198032 30 0.013146 0.010959 0.003159 31 -0.017202 0.006012 -0.122234 32 -0.281996 0.121903 -0.045513 33 0.101024 0.129223 -0.001975 34 0.470695 -0.004508 -0.060316 35 -0.102070 0.207420 0.129446 36 -0.077337 0.075171 0.124193 37 -0.054642 -0.091674 -0.045823 38 0.017914 -0.172266 0.083669 39 0.236862 0.157872 -0.187819 40 0.104208 0.042147 -0.014528 41 0.019415 -0.011626 -0.092278 42 -0.028530 -0.019073 0.018668 43 -0.028002 0.155997 0.085472 44 -0.009187 0.017864 0.029338 45 -0.040878 -0.041615 0.173707 46 -0.109923 -0.096877 -0.138605 47 0.067958 -0.098518 -0.036415 48 0.225323 0.110556 -0.019166 49 0.021368 0.065051 0.370838 50 0.057690 -0.069806 0.269901 51 -0.042173 -0.176081 -0.491591 52 -0.020884 -0.083492 0.406536 53 0.023750 0.047179 0.486342 54 -0.030275 -0.064502 0.596324 55 0.011123 0.057309 0.399442 56 0.144054 -0.128520 0.802320 57 0.027702 0.197365 0.633756 58 -0.240651 0.147026 -0.683305 59 -0.042769 0.017554 0.351020 60 0.084401 0.036699 0.490964 61 -0.029932 0.059513 0.112928 62 -0.096226 -0.015980 -0.096615 63 0.029735 -0.026830 0.122608 64 -0.073594 0.019303 0.059477 65 0.010617 0.034607 0.100282 66 0.148353 0.040403 0.292774 67 0.092410 -0.068139 -0.104953 68 0.085728 -0.037443 -0.053625 69 0.009337 -0.100338 -0.169623 70 0.004784 0.154256 -0.249311 71 -0.090573 -0.090523 -0.079240 72 -0.074393 0.053532 0.001570 73 0.012288 0.001285 -0.043997 74 0.017859 0.004319 0.004507 75 0.001070 0.009269 -0.060434 76 0.015165 0.009901 -0.044672 77 -0.008751 0.000073 -0.037467 78 -0.032286 0.006123 0.009656 79 -0.005924 0.009938 0.000036 80 -0.014607 0.000441 -0.021967 81 -0.006417 0.021675 0.014438 82 0.001581 -0.011351 0.023905 83 0.016296 0.013182 0.005175 84 0.015508 -0.016625 0.011606 85 -0.000231 0.029763 0.096140 86 0.001213 0.042774 0.062514 87 0.006578 0.036245 0.104797 88 0.012766 0.046220 0.109174 89 -0.008609 0.028167 0.109784 90 -0.016804 0.038147 0.092619 91 0.007667 -0.027740 -0.105512 92 0.013964 -0.016052 -0.107509 93 -0.006243 -0.028039 -0.114154 94 -0.005959 -0.012581 -0.106840 95 -0.002584 -0.017705 -0.099533 96 -0.008757 -0.007161 -0.090335 97 -0.002150 0.023138 0.151550 98 -0.002737 0.018131 0.156371 99 0.000062 0.025000 0.156214 100 0.000029 0.021095 0.162283 101 0.002481 0.022770 0.151896 102 0.004050 0.020009 0.157090 103 0.003850 -0.014968 0.016937 104 0.003708 -0.019432 0.015659 105 -0.001200 -0.016852 0.011225 106 0.000383 -0.019360 0.008983 107 -0.002184 -0.013681 0.017580 108 -0.002956 -0.017613 0.014903 109 -0.000124 -0.171349 -0.166920 110 0.000409 -0.169878 -0.169412 111 0.001826 -0.170162 -0.168801 112 0.002018 -0.168157 -0.172181 113 -0.002707 -0.168770 -0.169300 114 -0.003377 -0.169573 -0.172470 115 -0.000750 0.067763 -0.204111 116 -0.000626 0.072435 -0.204574 117 -0.002194 0.067580 -0.201404 118 -0.002675 0.069674 -0.203610 119 0.002626 0.065210 -0.203110 120 0.001437 0.071623 -0.201127 121 -0.000107 0.067481 -0.342459 122 -0.000251 0.066280 -0.339286 123 0.000609 0.068461 -0.336381 124 0.000945 0.067209 -0.335564 125 -0.000577 0.067180 -0.349804 126 -0.000483 0.064704 -0.350171 127 -0.000008 -0.030054 -0.205461 128 -0.000039 -0.030679 -0.207701 129 0.000112 -0.030796 -0.210384 130 0.000100 -0.030984 -0.209960 131 -0.000080 -0.028772 -0.197118 132 -0.000121 -0.028981 -0.196115 133 0.081796 0.267350 0.331048 ---------------------------------------- Tot -0.160745 -0.066800 -0.616077 ---------------------------------------- Max 0.932257 Res 0.155455 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.932257 constrained Stress-tensor-Voigt (kbar): -19.36 -19.38 -8.90 0.11 -0.19 0.28 (Free)E + p*V (eV/cell) -117928.7445 Target enthalpy (eV/cell) -117981.2904 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 1.846 -0.028 1.640 1.905 1.671 -0.077 -0.141 -0.080 0.007 0.006 0.004 0.006 0.006 2 6.750 1.843 -0.027 1.647 1.888 1.660 -0.078 -0.134 -0.078 0.007 0.006 0.003 0.006 0.007 3 6.769 1.841 -0.028 1.664 1.929 1.630 -0.073 -0.141 -0.080 0.006 0.006 0.003 0.006 0.007 4 6.761 1.817 -0.022 1.723 1.771 1.719 -0.091 -0.091 -0.093 0.008 0.005 0.004 0.005 0.006 5 6.733 1.848 -0.026 1.645 1.900 1.621 -0.076 -0.136 -0.074 0.007 0.006 0.003 0.006 0.006 6 6.777 1.849 -0.031 1.642 1.912 1.666 -0.078 -0.140 -0.074 0.007 0.006 0.004 0.006 0.007 7 6.778 1.844 -0.029 1.642 1.926 1.665 -0.073 -0.146 -0.080 0.007 0.006 0.004 0.006 0.007 8 6.749 1.847 -0.027 1.654 1.900 1.637 -0.079 -0.137 -0.074 0.007 0.006 0.004 0.006 0.007 9 6.780 1.820 -0.026 1.731 1.784 1.727 -0.099 -0.094 -0.093 0.004 0.006 0.003 0.005 0.010 10 6.759 1.851 -0.029 1.675 1.899 1.630 -0.080 -0.141 -0.075 0.006 0.006 0.004 0.006 0.006 11 6.736 1.850 -0.027 1.654 1.891 1.627 -0.075 -0.135 -0.077 0.006 0.006 0.004 0.006 0.007 12 6.770 1.811 -0.014 1.701 1.769 1.724 -0.076 -0.087 -0.087 0.008 0.005 0.005 0.005 0.006 25 6.792 1.861 -0.040 1.741 1.755 1.741 -0.097 -0.107 -0.094 0.006 0.007 0.006 0.007 0.006 26 6.789 1.859 -0.040 1.734 1.756 1.749 -0.096 -0.107 -0.099 0.006 0.007 0.005 0.007 0.006 27 6.801 1.879 -0.051 1.742 1.758 1.758 -0.110 -0.110 -0.102 0.008 0.008 0.007 0.007 0.006 28 6.807 1.861 -0.043 1.758 1.746 1.757 -0.097 -0.107 -0.103 0.006 0.007 0.006 0.008 0.006 29 6.815 1.860 -0.044 1.760 1.766 1.748 -0.103 -0.110 -0.098 0.007 0.008 0.006 0.008 0.007 30 6.785 1.860 -0.039 1.744 1.738 1.748 -0.096 -0.103 -0.098 0.006 0.007 0.006 0.007 0.006 31 6.800 1.860 -0.042 1.756 1.749 1.749 -0.101 -0.108 -0.099 0.007 0.008 0.005 0.007 0.006 32 6.781 1.859 -0.038 1.745 1.745 1.734 -0.097 -0.103 -0.095 0.006 0.007 0.005 0.007 0.006 33 6.785 1.859 -0.039 1.744 1.751 1.737 -0.097 -0.107 -0.096 0.006 0.007 0.005 0.007 0.006 34 6.810 1.869 -0.049 1.751 1.802 1.725 -0.108 -0.109 -0.104 0.007 0.006 0.006 0.006 0.008 35 6.808 1.860 -0.043 1.750 1.768 1.749 -0.099 -0.111 -0.100 0.007 0.008 0.006 0.008 0.007 36 6.790 1.883 -0.052 1.758 1.761 1.722 -0.104 -0.110 -0.104 0.007 0.006 0.007 0.006 0.007 49 6.820 1.855 -0.042 1.767 1.750 1.768 -0.104 -0.103 -0.105 0.007 0.008 0.006 0.008 0.007 50 6.820 1.855 -0.042 1.769 1.752 1.764 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.836 1.856 -0.045 1.780 1.758 1.771 -0.109 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.816 1.855 -0.041 1.768 1.749 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.814 1.855 -0.041 1.762 1.754 1.761 -0.103 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 54 6.809 1.855 -0.040 1.761 1.751 1.756 -0.102 -0.105 -0.101 0.007 0.007 0.006 0.007 0.006 55 6.815 1.856 -0.041 1.759 1.758 1.761 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.809 1.856 -0.041 1.759 1.751 1.759 -0.102 -0.107 -0.101 0.007 0.007 0.006 0.007 0.007 57 6.809 1.855 -0.041 1.756 1.754 1.761 -0.101 -0.107 -0.101 0.006 0.007 0.006 0.008 0.007 58 6.838 1.859 -0.047 1.772 1.760 1.780 -0.108 -0.104 -0.109 0.007 0.008 0.006 0.008 0.007 59 6.818 1.856 -0.042 1.762 1.758 1.762 -0.103 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 60 6.815 1.855 -0.041 1.755 1.762 1.761 -0.102 -0.109 -0.102 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 6.831 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 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.830 1.855 -0.043 1.770 1.766 1.767 -0.107 -0.107 -0.105 0.006 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 1.854 -0.043 1.771 1.763 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 1.765 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 -0.042 1.765 1.749 1.767 -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 1.768 -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 1.748 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 6.816 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 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 11.141 0.337 0.238 1.961 1.979 1.966 1.978 1.953 0.010 0.008 0.010 0.008 0.010 0.228 0.229 0.227 14 11.127 0.315 0.251 1.958 1.974 1.963 1.975 1.949 0.010 0.008 0.011 0.009 0.011 0.227 0.236 0.231 15 11.174 0.347 0.249 1.966 1.976 1.972 1.983 1.961 0.009 0.006 0.008 0.005 0.007 0.246 0.227 0.211 16 11.128 0.319 0.247 1.957 1.979 1.967 1.973 1.967 0.009 0.007 0.010 0.008 0.009 0.211 0.231 0.233 17 11.132 0.322 0.244 1.965 1.974 1.968 1.979 1.963 0.009 0.008 0.009 0.006 0.009 0.229 0.230 0.215 18 11.122 0.317 0.248 1.955 1.976 1.967 1.976 1.967 0.009 0.008 0.010 0.008 0.009 0.212 0.231 0.229 19 11.123 0.317 0.249 1.951 1.974 1.960 1.973 1.954 0.011 0.009 0.011 0.010 0.011 0.230 0.233 0.229 20 11.144 0.325 0.247 1.971 1.976 1.971 1.978 1.959 0.008 0.008 0.009 0.007 0.009 0.227 0.234 0.216 21 11.134 0.331 0.243 1.940 1.975 1.963 1.978 1.965 0.010 0.009 0.011 0.008 0.011 0.232 0.233 0.224 22 11.160 0.046 0.448 1.977 1.977 1.980 1.971 1.976 0.005 0.006 0.004 0.005 0.007 0.255 0.245 0.260 23 11.128 0.316 0.250 1.949 1.975 1.964 1.973 1.959 0.011 0.009 0.011 0.009 0.011 0.231 0.234 0.228 24 11.197 0.382 0.246 1.965 1.984 1.971 1.981 1.963 0.008 0.005 0.007 0.004 0.009 0.231 0.219 0.222 37 11.202 0.369 0.227 1.976 1.979 1.973 1.977 1.976 0.005 0.005 0.007 0.005 0.005 0.228 0.231 0.238 38 11.178 0.349 0.231 1.974 1.978 1.972 1.979 1.974 0.006 0.006 0.008 0.005 0.006 0.236 0.225 0.229 39 11.187 0.306 0.271 1.976 1.979 1.971 1.978 1.974 0.005 0.004 0.006 0.005 0.006 0.231 0.238 0.237 40 11.185 0.365 0.223 1.974 1.978 1.972 1.977 1.974 0.006 0.006 0.008 0.006 0.006 0.235 0.225 0.231 41 11.191 0.371 0.219 1.975 1.978 1.973 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.231 0.225 0.235 42 11.193 0.384 0.211 1.974 1.979 1.975 1.979 1.974 0.006 0.005 0.008 0.005 0.006 0.233 0.222 0.231 43 11.184 0.363 0.223 1.974 1.978 1.973 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.233 0.223 0.234 44 11.209 0.400 0.206 1.977 1.979 1.975 1.978 1.973 0.006 0.006 0.008 0.006 0.006 0.233 0.228 0.228 45 11.181 0.359 0.225 1.974 1.978 1.972 1.977 1.974 0.006 0.005 0.008 0.006 0.006 0.230 0.224 0.235 46 11.197 0.380 0.214 1.975 1.979 1.974 1.980 1.972 0.007 0.005 0.007 0.005 0.006 0.231 0.229 0.232 47 11.194 0.386 0.212 1.972 1.979 1.975 1.979 1.977 0.006 0.006 0.008 0.006 0.006 0.220 0.223 0.239 48 11.192 0.293 0.285 1.977 1.974 1.970 1.980 1.976 0.005 0.005 0.006 0.005 0.004 0.242 0.240 0.230 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 11.172 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 11.169 0.328 0.238 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 64 11.173 0.333 0.236 1.976 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.230 0.234 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 11.147 0.315 0.242 1.976 1.979 1.974 1.980 1.975 0.005 0.005 0.007 0.005 0.005 0.228 0.220 0.230 67 11.172 0.337 0.234 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.229 0.230 68 11.179 0.348 0.228 1.976 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.232 0.230 0.231 69 11.177 0.342 0.231 1.976 1.980 1.973 1.979 1.976 0.006 0.005 0.007 0.005 0.006 0.233 0.230 0.229 70 11.178 0.336 0.237 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.232 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 0.229 0.229 72 11.173 0.346 0.228 1.976 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.230 0.228 0.231 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 11.169 0.319 0.245 1.975 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 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 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 0.006 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 0.233 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 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.229 0.228 93 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 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 0.228 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 0.201 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 0.200 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 2.004 0.504 0.034 0.182 0.254 0.178 0.111 0.065 0.124 0.131 0.095 0.058 0.125 0.144 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 21. Mean atomic displacement = 0.0332 * Maximum dynamic memory allocated = 1448 MB siesta: ============================== Begin CG move = 66 ============================== outcoor: Atomic coordinates (fractional): 0.48079096 0.42059837 0.37741930 1 1 O 0.48107997 0.92101006 0.37386325 1 2 O 0.98636905 0.16774592 0.37569875 1 3 O 1.00537432 0.65587199 0.37743973 1 4 O 0.65083399 0.16840136 0.37598118 1 5 O 0.64199009 0.67965955 0.38101053 1 6 O 0.81725620 0.42291879 0.38048971 1 7 O 0.81944324 0.91978138 0.37578135 1 8 O 0.15007235 0.44474258 0.37434734 1 9 O 0.15117234 0.91487674 0.37872190 1 10 O 0.31367085 0.17199447 0.37544345 1 11 O 0.32056624 0.66873569 0.38654656 1 12 O 0.65010525 0.33741132 0.36931774 2 13 Zn 0.65116640 0.83906899 0.36699020 2 14 Zn 0.97626839 0.33110049 0.37135551 2 15 Zn 0.98521284 0.83618538 0.36752361 2 16 Zn 0.31879704 0.33716504 0.36562035 2 17 Zn 0.31678346 0.83080236 0.36938333 2 18 Zn 0.48232031 0.08915004 0.36584570 2 19 Zn 0.48430369 0.58800016 0.36906074 2 20 Zn 0.15147265 0.07793305 0.36747454 2 21 Zn 0.00939279 0.52338912 0.34491286 2 22 Zn 0.81746253 0.08653329 0.36587534 2 23 Zn 0.80306686 0.58881613 0.37526910 2 24 Zn 0.65106662 0.33228926 0.32406406 1 25 O 0.65479812 0.82898158 0.32320743 1 26 O 0.98631353 0.34400411 0.32557832 1 27 O 0.98240200 0.84058403 0.32456076 1 28 O 0.31858373 0.33009160 0.32277705 1 29 O 0.31652328 0.82867431 0.32526235 1 30 O 0.48511552 0.08154886 0.32234718 1 31 O 0.48271041 0.58328129 0.32458040 1 32 O 0.14974056 0.08239081 0.32289542 1 33 O 0.14187216 0.58756524 0.31687115 1 34 O 0.81877966 0.08929043 0.32227360 1 35 O 0.82737653 0.58141678 0.32540928 1 36 O 0.81251588 0.41347972 0.30911614 2 37 Zn 0.81607777 0.92132001 0.30964974 2 38 Zn 0.16006326 0.40986568 0.30736011 2 39 Zn 0.15331312 0.91415663 0.30968494 2 40 Zn 0.48595815 0.41483838 0.30994983 2 41 Zn 0.48435274 0.91198963 0.31071480 2 42 Zn 0.65008822 0.16837758 0.30891435 2 43 Zn 0.65214784 0.66200390 0.30947787 2 44 Zn 0.31712172 0.16167679 0.30877889 2 45 Zn 0.31729577 0.66640612 0.30932623 2 46 Zn 0.98618652 0.17089251 0.30962329 2 47 Zn 0.97303181 0.68634732 0.30650082 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 0.16799350 0.59453971 0.38387605 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 -7.4175 D Electric field for dipole correction = 0.000000 -0.000000 0.002050 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.4034 -117981.2620 -117981.3487 0.1217 -5.1306 Dipole moment in unit cell = -0.0000 0.0000 -16.7655 D Electric field for dipole correction = 0.000000 -0.000000 0.004634 Ry/Bohr/e siesta: 2 -117989.0552 -117980.5675 -117980.6585 1.7248 -3.2063 Dipole moment in unit cell = -0.0000 0.0000 -7.7423 D Electric field for dipole correction = 0.000000 -0.000000 0.002140 Ry/Bohr/e siesta: 3 -117981.3805 -117981.2587 -117981.3223 0.0696 -5.1051 Dipole moment in unit cell = -0.0000 0.0000 -7.8133 D Electric field for dipole correction = 0.000000 -0.000000 0.002160 Ry/Bohr/e siesta: 4 -117981.3790 -117981.2583 -117981.3428 0.0699 -5.0975 Dipole moment in unit cell = -0.0000 0.0000 -7.7852 D Electric field for dipole correction = 0.000000 -0.000000 0.002152 Ry/Bohr/e siesta: 5 -117981.3745 -117981.2609 -117981.3444 0.0675 -5.1010 Dipole moment in unit cell = -0.0000 0.0000 -7.6125 D Electric field for dipole correction = 0.000000 -0.000000 0.002104 Ry/Bohr/e siesta: 6 -117981.3648 -117981.2724 -117981.3563 0.0550 -5.1186 Dipole moment in unit cell = -0.0000 0.0000 -7.6920 D Electric field for dipole correction = 0.000000 -0.000000 0.002126 Ry/Bohr/e siesta: 7 -117981.3616 -117981.2813 -117981.3684 0.0407 -5.1099 Dipole moment in unit cell = -0.0000 0.0000 -7.8226 D Electric field for dipole correction = 0.000000 -0.000000 0.002162 Ry/Bohr/e siesta: 8 -117981.3664 -117981.2907 -117981.3764 0.0226 -5.0969 Dipole moment in unit cell = -0.0000 0.0000 -7.8533 D Electric field for dipole correction = 0.000000 -0.000000 0.002171 Ry/Bohr/e siesta: 9 -117981.3666 -117981.2918 -117981.3746 0.0187 -5.0939 Dipole moment in unit cell = -0.0000 0.0000 -7.7564 D Electric field for dipole correction = 0.000000 -0.000000 0.002144 Ry/Bohr/e siesta: 10 -117981.3614 -117981.3026 -117981.3849 0.0275 -5.1055 Dipole moment in unit cell = -0.0000 0.0000 -7.6918 D Electric field for dipole correction = 0.000000 -0.000000 0.002126 Ry/Bohr/e siesta: 11 -117981.3598 -117981.3061 -117981.3906 0.0219 -5.1119 Dipole moment in unit cell = -0.0000 0.0000 -7.7081 D Electric field for dipole correction = 0.000000 -0.000000 0.002131 Ry/Bohr/e siesta: 12 -117981.3580 -117981.3121 -117981.3978 0.0121 -5.1090 Dipole moment in unit cell = -0.0000 0.0000 -7.6960 D Electric field for dipole correction = 0.000000 -0.000000 0.002127 Ry/Bohr/e siesta: 13 -117981.3573 -117981.3145 -117981.3992 0.0188 -5.1098 Dipole moment in unit cell = -0.0000 0.0000 -7.6752 D Electric field for dipole correction = 0.000000 -0.000000 0.002121 Ry/Bohr/e siesta: 14 -117981.3557 -117981.3208 -117981.4058 0.0084 -5.1121 Dipole moment in unit cell = -0.0000 0.0000 -7.6690 D Electric field for dipole correction = 0.000000 -0.000000 0.002120 Ry/Bohr/e siesta: 15 -117981.3552 -117981.3219 -117981.4076 0.0050 -5.1131 Dipole moment in unit cell = -0.0000 0.0000 -7.7133 D Electric field for dipole correction = 0.000000 -0.000000 0.002132 Ry/Bohr/e siesta: 16 -117981.3543 -117981.3288 -117981.4147 0.0075 -5.1095 Dipole moment in unit cell = -0.0000 0.0000 -7.7233 D Electric field for dipole correction = 0.000000 -0.000000 0.002135 Ry/Bohr/e siesta: 17 -117981.3542 -117981.3298 -117981.4150 0.0054 -5.1088 Dipole moment in unit cell = -0.0000 0.0000 -7.7343 D Electric field for dipole correction = 0.000000 -0.000000 0.002138 Ry/Bohr/e siesta: 18 -117981.3539 -117981.3365 -117981.4216 0.0020 -5.1082 Dipole moment in unit cell = -0.0000 0.0000 -7.7217 D Electric field for dipole correction = 0.000000 -0.000000 0.002134 Ry/Bohr/e siesta: 19 -117981.3537 -117981.3371 -117981.4221 0.0022 -5.1096 Dipole moment in unit cell = -0.0000 0.0000 -7.7173 D Electric field for dipole correction = 0.000000 -0.000000 0.002133 Ry/Bohr/e siesta: 20 -117981.3536 -117981.3374 -117981.4228 0.0017 -5.1101 Dipole moment in unit cell = -0.0000 0.0000 -7.7136 D Electric field for dipole correction = 0.000000 -0.000000 0.002132 Ry/Bohr/e siesta: 21 -117981.3536 -117981.3402 -117981.4256 0.0014 -5.1112 Dipole moment in unit cell = -0.0000 0.0000 -7.7131 D Electric field for dipole correction = 0.000000 -0.000000 0.002132 Ry/Bohr/e siesta: 22 -117981.3536 -117981.3403 -117981.4258 0.0013 -5.1112 Dipole moment in unit cell = -0.0000 0.0000 -7.7136 D Electric field for dipole correction = 0.000000 -0.000000 0.002132 Ry/Bohr/e siesta: 23 -117981.3534 -117981.3440 -117981.4295 0.0019 -5.1111 Dipole moment in unit cell = -0.0000 0.0000 -7.7124 D Electric field for dipole correction = 0.000000 -0.000000 0.002132 Ry/Bohr/e siesta: 24 -117981.3534 -117981.3446 -117981.4301 0.0016 -5.1112 Dipole moment in unit cell = -0.0000 0.0000 -7.7127 D Electric field for dipole correction = 0.000000 -0.000000 0.002132 Ry/Bohr/e siesta: 25 -117981.3534 -117981.3476 -117981.4332 0.0016 -5.1108 Dipole moment in unit cell = -0.0000 0.0000 -7.7155 D Electric field for dipole correction = 0.000000 -0.000000 0.002133 Ry/Bohr/e siesta: 26 -117981.3534 -117981.3492 -117981.4348 0.0013 -5.1105 Dipole moment in unit cell = -0.0000 0.0000 -7.7168 D Electric field for dipole correction = 0.000000 -0.000000 0.002133 Ry/Bohr/e siesta: 27 -117981.3533 -117981.3496 -117981.4352 0.0010 -5.1104 Dipole moment in unit cell = -0.0000 0.0000 -7.7158 D Electric field for dipole correction = 0.000000 -0.000000 0.002133 Ry/Bohr/e siesta: 28 -117981.3533 -117981.3509 -117981.4364 0.0004 -5.1104 Dipole moment in unit cell = -0.0000 0.0000 -7.7157 D Electric field for dipole correction = 0.000000 -0.000000 0.002133 Ry/Bohr/e siesta: E_KS(eV) = -117981.3509 siesta: Atomic forces (eV/Ang): 1 0.084509 0.007573 0.063545 2 0.225332 0.130889 0.090795 3 0.096652 -0.531627 0.196789 4 -0.284912 0.223895 0.025431 5 0.006074 0.072987 0.041983 6 0.259104 -0.372769 0.008189 7 0.153298 -0.205706 -0.094131 8 -0.063275 -0.035218 0.114784 9 -0.042339 -0.257136 0.133794 10 -0.033320 -0.172029 0.046082 11 -0.003716 -0.091890 0.058617 12 -0.294969 -0.051724 -0.218246 13 -0.008115 0.108368 -0.118146 14 -0.056682 0.039587 -0.074345 15 0.086535 -0.361389 0.382723 16 0.057812 0.021085 -0.041334 17 -0.175641 0.195565 -0.049686 18 0.002294 -0.089800 -0.082182 19 0.048184 -0.171769 -0.058258 20 0.088837 -0.012476 -0.038972 21 -0.020334 0.327143 -0.081253 22 -0.262037 -0.071758 -0.607308 23 0.042696 0.059306 -0.061638 24 -0.352425 0.509355 0.334691 25 -0.031372 0.122247 0.166653 26 -0.047609 -0.011512 -0.008609 27 0.065874 0.190791 -0.032775 28 0.108662 -0.164865 -0.055180 29 0.110358 -0.072588 0.090634 30 -0.025056 0.035425 -0.037832 31 0.021946 0.026448 -0.071567 32 0.113315 0.073936 -0.022676 33 0.032649 0.002329 0.040422 34 -0.316170 -0.346837 0.356386 35 -0.050268 -0.115095 0.039319 36 0.047646 0.075811 0.031142 37 -0.024127 -0.136850 0.014180 38 0.001915 0.091189 -0.019682 39 -0.012785 0.377868 0.174858 40 -0.021109 -0.002394 0.039999 41 -0.102783 0.029159 -0.041085 42 -0.034862 0.003124 0.039082 43 -0.048125 0.161416 -0.011651 44 -0.154236 0.083752 0.049571 45 0.084635 0.179893 0.079997 46 0.309570 -0.012214 -0.176634 47 0.001867 0.183653 -0.049452 48 0.198808 -0.028839 0.056525 49 0.005003 0.050832 0.338051 50 0.054041 -0.045066 0.319127 51 -0.037891 -0.143854 -0.611161 52 -0.016358 -0.078179 0.415846 53 0.019021 0.036502 0.448715 54 -0.031669 -0.066106 0.560792 55 0.010388 0.080785 0.404712 56 0.128377 -0.135707 0.798765 57 0.029848 0.189736 0.626433 58 -0.233555 0.160523 -0.375863 59 -0.046076 0.038149 0.409348 60 0.055649 0.025075 0.462148 61 -0.036214 0.052648 0.117984 62 -0.069347 0.021838 -0.059084 63 0.025542 -0.020120 0.139527 64 -0.073717 0.059137 0.068521 65 0.020481 0.042389 0.098316 66 0.123879 0.083938 0.262375 67 0.093313 -0.105220 -0.134246 68 0.089532 -0.052123 -0.052649 69 -0.000515 -0.111368 -0.152965 70 -0.007683 0.121784 -0.228194 71 -0.076048 -0.108578 -0.108070 72 -0.066499 0.045496 0.008058 73 0.012280 0.003979 -0.046359 74 0.015865 -0.000551 -0.001917 75 0.001781 0.009361 -0.062920 76 0.015210 0.004759 -0.043215 77 -0.009337 0.000688 -0.039092 78 -0.030312 -0.001867 0.000657 79 -0.005597 0.012707 0.006129 80 -0.013454 0.002056 -0.023558 81 -0.004033 0.022013 0.023125 82 0.002072 -0.007097 0.016995 83 0.014324 0.015417 0.008839 84 0.014358 -0.015985 0.008567 85 -0.000535 0.025941 0.095783 86 0.001529 0.043908 0.070271 87 0.006923 0.033175 0.107095 88 0.010070 0.046627 0.112051 89 -0.008775 0.025629 0.110626 90 -0.014605 0.039232 0.095048 91 0.008177 -0.022526 -0.108497 92 0.012226 -0.017658 -0.106614 93 -0.007346 -0.023598 -0.115194 94 -0.004759 -0.013994 -0.104919 95 -0.002096 -0.016071 -0.103002 96 -0.008318 -0.007607 -0.089737 97 -0.002275 0.023964 0.152130 98 -0.002219 0.017998 0.155952 99 0.000116 0.026001 0.156945 100 -0.000078 0.020841 0.160886 101 0.002442 0.023492 0.152043 102 0.003583 0.019707 0.156686 103 0.003877 -0.015810 0.017415 104 0.003487 -0.018855 0.014717 105 -0.001255 -0.017262 0.011876 106 0.000280 -0.018938 0.008366 107 -0.002193 -0.014654 0.017913 108 -0.002698 -0.016907 0.013986 109 0.000045 -0.172068 -0.166883 110 0.000408 -0.169330 -0.169464 111 0.001907 -0.171022 -0.168882 112 0.001694 -0.167651 -0.171631 113 -0.002855 -0.169640 -0.169336 114 -0.002974 -0.169013 -0.172008 115 -0.000717 0.067850 -0.204683 116 -0.000634 0.072279 -0.204075 117 -0.002068 0.067427 -0.201671 118 -0.002520 0.069802 -0.203489 119 0.002523 0.065201 -0.203534 120 0.001363 0.071686 -0.201048 121 -0.000155 0.067603 -0.342396 122 -0.000258 0.066194 -0.339361 123 0.000655 0.068539 -0.336335 124 0.000869 0.067140 -0.335687 125 -0.000595 0.067216 -0.349732 126 -0.000392 0.064667 -0.350334 127 -0.000016 -0.030070 -0.205416 128 -0.000045 -0.030675 -0.207688 129 0.000118 -0.030829 -0.210339 130 0.000080 -0.030987 -0.209947 131 -0.000091 -0.028815 -0.197074 132 -0.000104 -0.028977 -0.196097 133 0.280348 0.024290 0.199266 ---------------------------------------- Tot 0.027114 -0.012249 -0.108725 ---------------------------------------- Max 0.798765 Res 0.152882 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.607308 constrained Stress-tensor-Voigt (kbar): -19.27 -19.66 -8.57 0.13 -0.04 -0.06 (Free)E + p*V (eV/cell) -117929.0592 Target enthalpy (eV/cell) -117981.4365 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 1.847 -0.028 1.640 1.898 1.673 -0.077 -0.140 -0.080 0.006 0.006 0.004 0.006 0.006 2 6.745 1.844 -0.026 1.645 1.883 1.659 -0.078 -0.133 -0.078 0.007 0.006 0.003 0.006 0.007 3 6.768 1.841 -0.027 1.660 1.929 1.631 -0.071 -0.141 -0.081 0.006 0.006 0.003 0.006 0.007 4 6.782 1.819 -0.025 1.736 1.783 1.732 -0.096 -0.094 -0.099 0.008 0.005 0.003 0.005 0.006 5 6.737 1.848 -0.026 1.648 1.902 1.622 -0.076 -0.136 -0.074 0.007 0.006 0.004 0.006 0.007 6 6.769 1.851 -0.031 1.636 1.909 1.666 -0.076 -0.139 -0.076 0.006 0.006 0.004 0.006 0.007 7 6.781 1.845 -0.030 1.643 1.923 1.669 -0.073 -0.145 -0.083 0.007 0.007 0.004 0.006 0.007 8 6.750 1.847 -0.028 1.655 1.899 1.638 -0.079 -0.137 -0.074 0.007 0.006 0.004 0.006 0.007 9 6.782 1.820 -0.026 1.743 1.785 1.722 -0.103 -0.093 -0.093 0.004 0.006 0.003 0.005 0.009 10 6.765 1.850 -0.029 1.676 1.903 1.632 -0.079 -0.141 -0.076 0.006 0.006 0.004 0.006 0.006 11 6.738 1.849 -0.027 1.653 1.895 1.627 -0.074 -0.136 -0.077 0.006 0.006 0.004 0.006 0.007 12 6.779 1.811 -0.015 1.708 1.773 1.729 -0.078 -0.087 -0.090 0.008 0.005 0.005 0.005 0.006 25 6.796 1.861 -0.041 1.743 1.757 1.743 -0.097 -0.108 -0.095 0.006 0.008 0.006 0.007 0.006 26 6.791 1.860 -0.040 1.736 1.756 1.750 -0.097 -0.107 -0.099 0.006 0.007 0.005 0.008 0.006 27 6.797 1.881 -0.051 1.735 1.758 1.762 -0.109 -0.110 -0.103 0.008 0.007 0.007 0.007 0.006 28 6.808 1.862 -0.044 1.758 1.747 1.757 -0.097 -0.107 -0.103 0.007 0.007 0.006 0.008 0.006 29 6.813 1.860 -0.044 1.761 1.760 1.751 -0.103 -0.109 -0.098 0.007 0.008 0.006 0.008 0.007 30 6.785 1.859 -0.039 1.746 1.736 1.747 -0.097 -0.103 -0.098 0.006 0.007 0.006 0.007 0.006 31 6.799 1.860 -0.041 1.754 1.751 1.750 -0.100 -0.108 -0.099 0.007 0.008 0.005 0.007 0.006 32 6.779 1.859 -0.038 1.744 1.744 1.733 -0.097 -0.103 -0.095 0.006 0.007 0.005 0.007 0.006 33 6.790 1.859 -0.040 1.746 1.757 1.736 -0.098 -0.108 -0.096 0.006 0.007 0.005 0.007 0.006 34 6.810 1.866 -0.048 1.743 1.822 1.718 -0.106 -0.116 -0.102 0.007 0.006 0.005 0.006 0.008 35 6.807 1.860 -0.043 1.754 1.764 1.748 -0.100 -0.110 -0.099 0.007 0.008 0.005 0.008 0.007 36 6.790 1.883 -0.052 1.755 1.766 1.722 -0.104 -0.111 -0.103 0.007 0.006 0.007 0.006 0.007 49 6.822 1.855 -0.043 1.769 1.750 1.768 -0.105 -0.103 -0.105 0.007 0.008 0.006 0.008 0.007 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 6.838 1.856 -0.046 1.782 1.757 1.772 -0.110 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.816 1.855 -0.041 1.769 1.749 1.762 -0.104 -0.103 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.816 1.855 -0.041 1.764 1.753 1.762 -0.103 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 54 6.810 1.855 -0.040 1.762 1.751 1.757 -0.102 -0.105 -0.102 0.007 0.007 0.006 0.007 0.006 55 6.815 1.856 -0.041 1.758 1.759 1.761 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.809 1.856 -0.041 1.758 1.752 1.759 -0.102 -0.107 -0.101 0.007 0.007 0.006 0.007 0.007 57 6.810 1.855 -0.041 1.756 1.754 1.761 -0.101 -0.107 -0.101 0.006 0.007 0.006 0.008 0.007 58 6.833 1.858 -0.046 1.768 1.760 1.776 -0.107 -0.105 -0.108 0.007 0.008 0.006 0.008 0.007 59 6.816 1.856 -0.042 1.759 1.759 1.761 -0.102 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 60 6.814 1.855 -0.041 1.754 1.763 1.760 -0.102 -0.109 -0.102 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 6.831 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 1.770 1.765 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.107 -0.105 0.006 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 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.816 1.855 -0.042 1.765 1.749 1.767 -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 1.768 -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 1.748 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 1.767 -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 1.748 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 1.736 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 1.736 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 11.143 0.339 0.236 1.962 1.979 1.967 1.978 1.955 0.010 0.007 0.009 0.007 0.010 0.228 0.228 0.227 14 11.128 0.312 0.253 1.958 1.973 1.962 1.974 1.949 0.010 0.009 0.011 0.009 0.010 0.228 0.237 0.231 15 11.184 0.359 0.248 1.966 1.975 1.972 1.984 1.961 0.009 0.006 0.008 0.004 0.007 0.247 0.227 0.210 16 11.131 0.326 0.243 1.958 1.980 1.968 1.974 1.968 0.009 0.007 0.009 0.008 0.009 0.210 0.229 0.233 17 11.131 0.325 0.242 1.965 1.974 1.967 1.979 1.963 0.009 0.008 0.010 0.006 0.009 0.229 0.230 0.215 18 11.120 0.311 0.251 1.954 1.977 1.966 1.976 1.966 0.009 0.008 0.010 0.009 0.010 0.213 0.231 0.229 19 11.125 0.316 0.251 1.951 1.974 1.960 1.973 1.954 0.011 0.009 0.011 0.010 0.011 0.231 0.233 0.230 20 11.143 0.325 0.246 1.971 1.975 1.971 1.977 1.959 0.008 0.008 0.009 0.007 0.009 0.227 0.234 0.216 21 11.132 0.327 0.244 1.941 1.974 1.964 1.979 1.965 0.010 0.009 0.011 0.008 0.011 0.232 0.232 0.224 22 11.149 0.028 0.452 1.977 1.977 1.982 1.973 1.977 0.005 0.005 0.004 0.006 0.006 0.255 0.244 0.258 23 11.128 0.312 0.252 1.950 1.974 1.964 1.973 1.959 0.010 0.009 0.011 0.009 0.011 0.231 0.235 0.228 24 11.198 0.387 0.243 1.967 1.984 1.970 1.981 1.963 0.008 0.005 0.006 0.004 0.009 0.230 0.216 0.223 37 11.207 0.370 0.229 1.976 1.980 1.973 1.978 1.976 0.005 0.005 0.007 0.005 0.005 0.229 0.232 0.238 38 11.179 0.351 0.229 1.974 1.978 1.973 1.979 1.974 0.006 0.006 0.007 0.005 0.006 0.236 0.225 0.230 39 11.184 0.306 0.270 1.976 1.979 1.970 1.978 1.974 0.005 0.004 0.006 0.005 0.006 0.231 0.236 0.236 40 11.189 0.368 0.222 1.974 1.978 1.972 1.977 1.974 0.006 0.006 0.008 0.006 0.006 0.235 0.226 0.231 41 11.193 0.371 0.220 1.975 1.978 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.232 0.226 0.236 42 11.190 0.381 0.212 1.974 1.979 1.974 1.979 1.973 0.006 0.005 0.008 0.005 0.007 0.232 0.222 0.231 43 11.180 0.357 0.226 1.974 1.978 1.973 1.978 1.974 0.006 0.005 0.008 0.006 0.006 0.233 0.223 0.234 44 11.210 0.405 0.203 1.977 1.979 1.975 1.979 1.973 0.006 0.006 0.008 0.006 0.006 0.232 0.228 0.227 45 11.182 0.361 0.224 1.974 1.979 1.973 1.977 1.974 0.006 0.005 0.008 0.006 0.006 0.230 0.223 0.236 46 11.188 0.360 0.224 1.974 1.979 1.974 1.979 1.971 0.007 0.005 0.007 0.006 0.007 0.231 0.230 0.233 47 11.190 0.384 0.212 1.972 1.979 1.974 1.979 1.977 0.006 0.006 0.008 0.006 0.007 0.219 0.223 0.238 48 11.197 0.311 0.272 1.977 1.974 1.971 1.981 1.975 0.005 0.005 0.006 0.005 0.004 0.241 0.238 0.230 61 11.168 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 0.228 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 0.005 0.006 0.231 0.231 0.233 63 11.169 0.329 0.238 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 64 11.173 0.333 0.236 1.976 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.230 0.234 65 11.170 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 0.229 0.233 66 11.150 0.317 0.242 1.976 1.979 1.974 1.980 1.975 0.005 0.005 0.007 0.005 0.005 0.228 0.221 0.231 67 11.172 0.337 0.234 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 68 11.179 0.347 0.229 1.976 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.232 0.230 0.231 69 11.174 0.342 0.231 1.976 1.980 1.973 1.979 1.976 0.006 0.005 0.007 0.005 0.006 0.232 0.230 0.228 70 11.178 0.338 0.236 1.976 1.980 1.973 1.979 1.976 0.006 0.005 0.006 0.005 0.006 0.231 0.232 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 0.228 72 11.173 0.346 0.228 1.976 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.230 0.228 0.231 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 0.245 1.975 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 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 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 0.006 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 0.233 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 0.372 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 0.371 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 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 0.228 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 1.972 0.479 0.036 0.182 0.255 0.173 0.109 0.063 0.120 0.132 0.096 0.057 0.128 0.144 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1451 MB siesta: ============================== Begin CG move = 67 ============================== outcoor: Atomic coordinates (fractional): 0.48157427 0.42201849 0.37747571 1 1 O 0.48154483 0.92122953 0.37404396 1 2 O 0.98652945 0.16651320 0.37615580 1 3 O 1.00361240 0.65217123 0.37680995 1 4 O 0.65081191 0.16824519 0.37596742 1 5 O 0.63927705 0.68148302 0.38129478 1 6 O 0.81812505 0.42366994 0.38041741 1 7 O 0.81913267 0.92047860 0.37603051 1 8 O 0.15028197 0.44726208 0.37431293 1 9 O 0.15305632 0.91502887 0.37851521 1 10 O 0.31426892 0.17124849 0.37524298 1 11 O 0.31805279 0.66820084 0.38617071 1 12 O 0.65068327 0.33714144 0.36915687 2 13 Zn 0.65194652 0.83857607 0.36673620 2 14 Zn 0.97632359 0.32773921 0.37195142 2 15 Zn 0.98519836 0.83688167 0.36766213 2 16 Zn 0.32158536 0.33621319 0.36579153 2 17 Zn 0.31838984 0.83157675 0.36919750 2 18 Zn 0.48289054 0.09006431 0.36571342 2 19 Zn 0.48217960 0.58904889 0.36877820 2 20 Zn 0.15255477 0.07578060 0.36739822 2 21 Zn 0.00018180 0.51450702 0.34545742 2 22 Zn 0.81632892 0.08586911 0.36575760 2 23 Zn 0.80440160 0.58863803 0.37623226 2 24 Zn 0.65038801 0.33247972 0.32413584 1 25 O 0.65490521 0.82961007 0.32316596 1 26 O 0.98746377 0.34417446 0.32542827 1 27 O 0.98117851 0.84291207 0.32474926 1 28 O 0.31772480 0.33148131 0.32320103 1 29 O 0.31718085 0.82838006 0.32522092 1 30 O 0.48511034 0.08143091 0.32211789 1 31 O 0.47899234 0.58404888 0.32427817 1 32 O 0.15029791 0.08313387 0.32286409 1 33 O 0.14323283 0.58839994 0.31787528 1 34 O 0.81778708 0.09182144 0.32246594 1 35 O 0.82540632 0.58202694 0.32539737 1 36 O 0.81141481 0.41367785 0.30897269 2 37 Zn 0.81571475 0.92132586 0.30979266 2 38 Zn 0.16334492 0.41211014 0.30705433 2 39 Zn 0.15453442 0.91447863 0.30964704 2 40 Zn 0.48619330 0.41495765 0.30965759 2 41 Zn 0.48434872 0.91175261 0.31054917 2 42 Zn 0.64971713 0.17032267 0.30898591 2 43 Zn 0.65229475 0.66159739 0.30951661 2 44 Zn 0.31660226 0.16144431 0.30906502 2 45 Zn 0.31366629 0.66490811 0.30936589 2 46 Zn 0.98678044 0.16963639 0.30958763 2 47 Zn 0.97623382 0.68749654 0.30717593 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 0.16538866 0.59626974 0.38345043 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 -7.1059 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 -117981.2722 -117981.1511 -117981.2366 0.0679 -5.1518 Dipole moment in unit cell = -0.0000 0.0000 -35.8198 D Electric field for dipole correction = 0.000000 -0.000000 0.009901 Ry/Bohr/e siesta: 2 -118131.1309 -117977.1408 -117977.2334 2.9070 -2.4204 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: 3 -117981.2243 -117981.1374 -117981.2059 0.1135 -5.1324 Dipole moment in unit cell = -0.0000 0.0000 -7.5220 D Electric field for dipole correction = 0.000000 -0.000000 0.002079 Ry/Bohr/e siesta: 4 -117981.2129 -117981.1305 -117981.2202 0.0785 -5.1254 Dipole moment in unit cell = -0.0000 0.0000 -7.6803 D Electric field for dipole correction = 0.000000 -0.000000 0.002123 Ry/Bohr/e siesta: 5 -117981.2014 -117981.1169 -117981.2040 0.0455 -5.1140 Dipole moment in unit cell = -0.0000 0.0000 -7.6756 D Electric field for dipole correction = 0.000000 -0.000000 0.002122 Ry/Bohr/e siesta: 6 -117981.1963 -117981.1121 -117981.1957 0.0435 -5.1160 Dipole moment in unit cell = -0.0000 0.0000 -7.5145 D Electric field for dipole correction = 0.000000 -0.000000 0.002077 Ry/Bohr/e siesta: 7 -117981.1876 -117981.0842 -117981.1680 0.0416 -5.1359 Dipole moment in unit cell = -0.0000 0.0000 -7.7846 D Electric field for dipole correction = 0.000000 -0.000000 0.002152 Ry/Bohr/e siesta: 8 -117981.1866 -117981.0359 -117981.1238 0.0426 -5.1135 Dipole moment in unit cell = -0.0000 0.0000 -7.8733 D Electric field for dipole correction = 0.000000 -0.000000 0.002176 Ry/Bohr/e siesta: 9 -117981.1871 -117981.0193 -117981.1019 0.0312 -5.1050 Dipole moment in unit cell = -0.0000 0.0000 -7.8893 D Electric field for dipole correction = 0.000000 -0.000000 0.002181 Ry/Bohr/e siesta: 10 -117981.1890 -117981.0081 -117981.0886 0.0152 -5.1043 Dipole moment in unit cell = -0.0000 0.0000 -7.7743 D Electric field for dipole correction = 0.000000 -0.000000 0.002149 Ry/Bohr/e siesta: 11 -117981.1828 -117981.0061 -117981.0864 0.0250 -5.1158 Dipole moment in unit cell = -0.0000 0.0000 -7.6774 D Electric field for dipole correction = 0.000000 -0.000000 0.002122 Ry/Bohr/e siesta: 12 -117981.1796 -117981.0071 -117981.0901 0.0098 -5.1244 Dipole moment in unit cell = -0.0000 0.0000 -7.6682 D Electric field for dipole correction = 0.000000 -0.000000 0.002120 Ry/Bohr/e siesta: 13 -117981.1773 -117981.0104 -117981.0951 0.0167 -5.1227 Dipole moment in unit cell = -0.0000 0.0000 -7.7024 D Electric field for dipole correction = 0.000000 -0.000000 0.002129 Ry/Bohr/e siesta: 14 -117981.1764 -117981.0144 -117981.0991 0.0169 -5.1196 Dipole moment in unit cell = -0.0000 0.0000 -7.6849 D Electric field for dipole correction = 0.000000 -0.000000 0.002124 Ry/Bohr/e siesta: 15 -117981.1744 -117981.0309 -117981.1147 0.0101 -5.1209 Dipole moment in unit cell = -0.0000 0.0000 -7.6853 D Electric field for dipole correction = 0.000000 -0.000000 0.002124 Ry/Bohr/e siesta: 16 -117981.1742 -117981.0336 -117981.1181 0.0046 -5.1206 Dipole moment in unit cell = -0.0000 0.0000 -7.7241 D Electric field for dipole correction = 0.000000 -0.000000 0.002135 Ry/Bohr/e siesta: 17 -117981.1732 -117981.0564 -117981.1410 0.0057 -5.1170 Dipole moment in unit cell = -0.0000 0.0000 -7.7223 D Electric field for dipole correction = 0.000000 -0.000000 0.002134 Ry/Bohr/e siesta: 18 -117981.1730 -117981.0620 -117981.1460 0.0070 -5.1173 Dipole moment in unit cell = -0.0000 0.0000 -7.7618 D Electric field for dipole correction = 0.000000 -0.000000 0.002145 Ry/Bohr/e siesta: 19 -117981.1725 -117981.0965 -117981.1806 0.0028 -5.1129 Dipole moment in unit cell = -0.0000 0.0000 -7.7559 D Electric field for dipole correction = 0.000000 -0.000000 0.002144 Ry/Bohr/e siesta: 20 -117981.1723 -117981.1009 -117981.1846 0.0015 -5.1135 Dipole moment in unit cell = -0.0000 0.0000 -7.7478 D Electric field for dipole correction = 0.000000 -0.000000 0.002141 Ry/Bohr/e siesta: 21 -117981.1722 -117981.1034 -117981.1873 0.0015 -5.1144 Dipole moment in unit cell = -0.0000 0.0000 -7.7451 D Electric field for dipole correction = 0.000000 -0.000000 0.002141 Ry/Bohr/e siesta: 22 -117981.1722 -117981.1251 -117981.2092 0.0015 -5.1160 Dipole moment in unit cell = -0.0000 0.0000 -7.7418 D Electric field for dipole correction = 0.000000 -0.000000 0.002140 Ry/Bohr/e siesta: 23 -117981.1722 -117981.1283 -117981.2124 0.0011 -5.1165 Dipole moment in unit cell = -0.0000 0.0000 -7.7436 D Electric field for dipole correction = 0.000000 -0.000000 0.002140 Ry/Bohr/e siesta: 24 -117981.1721 -117981.1362 -117981.2203 0.0009 -5.1163 Dipole moment in unit cell = -0.0000 0.0000 -7.7411 D Electric field for dipole correction = 0.000000 -0.000000 0.002140 Ry/Bohr/e siesta: 25 -117981.1721 -117981.1398 -117981.2239 0.0007 -5.1166 Dipole moment in unit cell = -0.0000 0.0000 -7.7408 D Electric field for dipole correction = 0.000000 -0.000000 0.002140 Ry/Bohr/e siesta: 26 -117981.1721 -117981.1424 -117981.2265 0.0006 -5.1166 Dipole moment in unit cell = -0.0000 0.0000 -7.7402 D Electric field for dipole correction = 0.000000 -0.000000 0.002139 Ry/Bohr/e siesta: 27 -117981.1720 -117981.1485 -117981.2326 0.0006 -5.1164 Dipole moment in unit cell = -0.0000 0.0000 -7.7412 D Electric field for dipole correction = 0.000000 -0.000000 0.002140 Ry/Bohr/e siesta: 28 -117981.1721 -117981.1541 -117981.2382 0.0005 -5.1161 Dipole moment in unit cell = -0.0000 0.0000 -7.7421 D Electric field for dipole correction = 0.000000 -0.000000 0.002140 Ry/Bohr/e siesta: E_KS(eV) = -117981.1582 siesta: Atomic forces (eV/Ang): 1 0.224203 -0.124375 0.060956 2 0.383058 0.264355 0.029788 3 0.169391 -1.033339 0.108256 4 -0.715352 0.981536 0.017003 5 0.028374 0.192637 0.087915 6 0.661780 -0.903271 -0.004793 7 0.225250 -0.589040 -0.155968 8 -0.006673 -0.216006 0.101789 9 -0.049811 -0.917606 0.075649 10 -0.273964 -0.541465 0.147611 11 -0.105152 -0.071840 0.082281 12 -0.031246 0.285311 -0.164835 13 -0.120935 0.240819 -0.023783 14 -0.177782 0.265152 -0.116073 15 0.171464 0.307037 0.346802 16 0.097688 -0.098320 -0.045395 17 -0.471503 0.518795 -0.059499 18 -0.165153 -0.293972 -0.037382 19 0.048361 -0.441775 -0.054390 20 0.285732 -0.111690 -0.111788 21 -0.217386 0.887786 -0.078000 22 0.388142 0.250771 -1.071419 23 0.284245 0.227175 0.005560 24 -0.962043 1.143930 0.255207 25 -0.008290 0.296643 0.201700 26 -0.101664 -0.129934 -0.003094 27 -0.030207 0.173612 -0.105882 28 0.357973 -0.163936 -0.073466 29 0.375741 -0.284355 -0.009386 30 -0.073164 0.060253 -0.080889 31 0.063928 0.049878 -0.008127 32 0.423431 0.006525 0.011905 33 -0.068479 -0.149854 0.098054 34 -1.077333 -0.702897 0.551257 35 0.026050 -0.388313 -0.051183 36 0.207998 0.059196 -0.038963 37 -0.003876 -0.161396 0.034596 38 -0.036209 0.355025 -0.139500 39 -0.542365 0.305002 0.597648 40 -0.082147 -0.018561 0.075017 41 -0.244186 0.079319 0.119149 42 -0.040787 0.046541 0.004084 43 -0.075591 -0.089146 -0.115798 44 -0.309609 0.170079 0.062981 45 0.223789 0.420880 -0.031130 46 0.686125 0.192500 -0.276202 47 -0.074454 0.454866 -0.061965 48 -0.060772 -0.233986 -0.086023 49 -0.011503 0.035067 0.302707 50 0.049970 -0.019827 0.371953 51 -0.038819 -0.112849 -0.744775 52 -0.011728 -0.071484 0.427072 53 0.013784 0.025566 0.399689 54 -0.033304 -0.068330 0.521275 55 0.009953 0.107272 0.412467 56 0.111060 -0.142958 0.794737 57 0.032849 0.183163 0.621206 58 -0.212136 0.171738 -0.079170 59 -0.050814 0.061580 0.466357 60 0.027830 0.013010 0.429796 61 -0.043860 0.045135 0.123545 62 -0.042875 0.062004 -0.022394 63 0.021490 -0.012415 0.156744 64 -0.074977 0.103915 0.078569 65 0.031525 0.051163 0.094900 66 0.098048 0.133495 0.227865 67 0.094028 -0.148562 -0.166216 68 0.093271 -0.069038 -0.052004 69 -0.011963 -0.124315 -0.135905 70 -0.020725 0.087299 -0.205804 71 -0.060316 -0.129814 -0.142290 72 -0.057685 0.036823 0.013565 73 0.012398 0.006990 -0.048321 74 0.014176 -0.005964 -0.007421 75 0.002550 0.009553 -0.065013 76 0.015048 -0.001362 -0.040697 77 -0.010056 0.001320 -0.040109 78 -0.028301 -0.010837 -0.007513 79 -0.005373 0.016230 0.014281 80 -0.012531 0.003632 -0.024384 81 -0.001052 0.022902 0.034421 82 0.002786 -0.002952 0.010694 83 0.012102 0.018207 0.013933 84 0.013291 -0.015377 0.005856 85 -0.000918 0.021310 0.094606 86 0.001642 0.045461 0.077550 87 0.007390 0.029417 0.108978 88 0.007454 0.047394 0.114427 89 -0.008979 0.022514 0.110926 90 -0.012335 0.040750 0.097009 91 0.008808 -0.016973 -0.113061 92 0.010368 -0.019181 -0.106494 93 -0.008741 -0.018776 -0.117411 94 -0.003620 -0.015396 -0.103582 95 -0.001413 -0.014197 -0.107800 96 -0.007742 -0.007942 -0.089780 97 -0.002406 0.024981 0.153445 98 -0.001764 0.017792 0.156316 99 0.000181 0.027196 0.158417 100 -0.000092 0.020487 0.160197 101 0.002429 0.024443 0.152835 102 0.003067 0.019310 0.156956 103 0.004004 -0.016716 0.018677 104 0.003313 -0.018248 0.014247 105 -0.001369 -0.017710 0.013270 106 0.000160 -0.018519 0.008190 107 -0.002165 -0.015720 0.019043 108 -0.002452 -0.016239 0.013645 109 0.000252 -0.172760 -0.167293 110 0.000425 -0.168594 -0.170066 111 0.001999 -0.171855 -0.169440 112 0.001365 -0.166915 -0.171649 113 -0.003032 -0.170482 -0.169838 114 -0.002578 -0.168243 -0.172037 115 -0.000713 0.067714 -0.205840 116 -0.000644 0.072098 -0.204022 117 -0.001958 0.067034 -0.202480 118 -0.002365 0.069908 -0.203788 119 0.002462 0.064976 -0.204530 120 0.001323 0.071738 -0.201439 121 -0.000209 0.067759 -0.341927 122 -0.000266 0.066089 -0.339067 123 0.000698 0.068685 -0.335864 124 0.000805 0.067027 -0.335405 125 -0.000593 0.067273 -0.349238 126 -0.000296 0.064620 -0.350094 127 -0.000027 -0.030117 -0.205575 128 -0.000052 -0.030711 -0.207881 129 0.000124 -0.030893 -0.210499 130 0.000057 -0.031032 -0.210142 131 -0.000102 -0.028889 -0.197237 132 -0.000087 -0.029013 -0.196288 133 0.524911 -0.270916 0.024287 ---------------------------------------- Tot -0.348949 0.320463 -0.696856 ---------------------------------------- Max 1.143930 Res 0.240596 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.143930 constrained Stress-tensor-Voigt (kbar): -19.38 -20.17 -8.50 0.13 0.19 -0.33 (Free)E + p*V (eV/cell) -117928.2540 Target enthalpy (eV/cell) -117981.2423 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 1.847 -0.028 1.640 1.890 1.676 -0.076 -0.139 -0.080 0.006 0.006 0.004 0.006 0.006 2 6.739 1.844 -0.025 1.643 1.878 1.657 -0.078 -0.132 -0.077 0.007 0.006 0.003 0.006 0.007 3 6.767 1.841 -0.027 1.655 1.929 1.633 -0.068 -0.140 -0.083 0.006 0.006 0.003 0.006 0.007 4 6.804 1.821 -0.030 1.748 1.794 1.747 -0.101 -0.097 -0.106 0.007 0.005 0.003 0.006 0.006 5 6.742 1.848 -0.027 1.652 1.904 1.623 -0.077 -0.137 -0.074 0.007 0.006 0.004 0.006 0.007 6 6.760 1.853 -0.030 1.629 1.903 1.665 -0.074 -0.138 -0.077 0.006 0.006 0.004 0.006 0.006 7 6.784 1.847 -0.032 1.645 1.918 1.676 -0.072 -0.144 -0.086 0.007 0.007 0.004 0.007 0.007 8 6.751 1.848 -0.028 1.656 1.897 1.639 -0.078 -0.137 -0.075 0.007 0.006 0.004 0.006 0.007 9 6.784 1.820 -0.026 1.756 1.785 1.714 -0.107 -0.093 -0.092 0.005 0.006 0.003 0.004 0.009 10 6.771 1.848 -0.030 1.676 1.909 1.634 -0.078 -0.142 -0.077 0.007 0.006 0.004 0.006 0.007 11 6.741 1.849 -0.027 1.652 1.899 1.627 -0.074 -0.136 -0.078 0.006 0.006 0.004 0.006 0.007 12 6.787 1.810 -0.016 1.714 1.777 1.734 -0.080 -0.088 -0.092 0.008 0.005 0.005 0.005 0.006 25 6.801 1.862 -0.042 1.744 1.759 1.746 -0.097 -0.109 -0.096 0.007 0.008 0.006 0.008 0.006 26 6.793 1.860 -0.040 1.739 1.755 1.751 -0.098 -0.107 -0.099 0.006 0.007 0.005 0.008 0.007 27 6.794 1.883 -0.052 1.727 1.758 1.767 -0.108 -0.111 -0.105 0.008 0.007 0.007 0.007 0.006 28 6.809 1.862 -0.044 1.758 1.749 1.757 -0.097 -0.107 -0.103 0.007 0.007 0.006 0.008 0.006 29 6.811 1.860 -0.044 1.761 1.753 1.754 -0.104 -0.108 -0.098 0.007 0.008 0.006 0.008 0.007 30 6.784 1.859 -0.038 1.749 1.734 1.745 -0.098 -0.103 -0.097 0.006 0.007 0.006 0.007 0.006 31 6.799 1.860 -0.041 1.751 1.753 1.750 -0.100 -0.108 -0.099 0.007 0.008 0.005 0.007 0.007 32 6.777 1.858 -0.037 1.742 1.744 1.733 -0.097 -0.102 -0.094 0.006 0.007 0.005 0.007 0.006 33 6.797 1.860 -0.041 1.749 1.764 1.735 -0.099 -0.109 -0.095 0.006 0.008 0.006 0.007 0.006 34 6.810 1.864 -0.046 1.735 1.837 1.712 -0.104 -0.120 -0.099 0.007 0.006 0.005 0.006 0.008 35 6.806 1.860 -0.042 1.758 1.761 1.746 -0.102 -0.109 -0.099 0.007 0.008 0.005 0.008 0.006 36 6.790 1.883 -0.052 1.749 1.772 1.721 -0.104 -0.111 -0.103 0.007 0.006 0.007 0.006 0.007 49 6.823 1.856 -0.043 1.770 1.750 1.768 -0.105 -0.102 -0.105 0.007 0.008 0.006 0.008 0.007 50 6.817 1.855 -0.041 1.768 1.752 1.762 -0.105 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 51 6.841 1.857 -0.046 1.785 1.756 1.774 -0.110 -0.101 -0.109 0.007 0.008 0.006 0.008 0.007 52 6.817 1.855 -0.042 1.769 1.748 1.763 -0.104 -0.103 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.818 1.855 -0.042 1.767 1.752 1.764 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 54 6.811 1.855 -0.040 1.763 1.751 1.757 -0.102 -0.105 -0.102 0.007 0.007 0.006 0.007 0.006 55 6.814 1.856 -0.041 1.757 1.759 1.761 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.809 1.856 -0.041 1.758 1.752 1.759 -0.101 -0.107 -0.101 0.007 0.007 0.006 0.007 0.007 57 6.810 1.856 -0.041 1.756 1.754 1.761 -0.101 -0.107 -0.102 0.006 0.007 0.006 0.008 0.007 58 6.827 1.857 -0.045 1.764 1.759 1.772 -0.105 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 59 6.814 1.856 -0.041 1.757 1.760 1.760 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 60 6.813 1.855 -0.041 1.753 1.765 1.759 -0.101 -0.109 -0.101 0.007 0.008 0.006 0.008 0.007 73 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 74 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 75 6.830 1.855 -0.043 1.770 1.765 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.107 -0.105 0.006 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 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.816 1.855 -0.042 1.765 1.749 1.767 -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 1.768 -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 1.748 1.767 -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 1.767 -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 1.748 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 1.736 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 1.736 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 11.145 0.342 0.234 1.963 1.979 1.968 1.979 1.957 0.009 0.007 0.009 0.007 0.010 0.228 0.226 0.226 14 11.129 0.309 0.256 1.959 1.971 1.962 1.973 1.950 0.010 0.009 0.011 0.010 0.010 0.230 0.238 0.232 15 11.194 0.372 0.248 1.966 1.975 1.971 1.986 1.960 0.009 0.006 0.008 0.004 0.007 0.247 0.225 0.209 16 11.136 0.334 0.240 1.959 1.981 1.969 1.974 1.968 0.009 0.006 0.009 0.008 0.009 0.208 0.228 0.233 17 11.131 0.329 0.241 1.963 1.974 1.966 1.979 1.963 0.010 0.009 0.010 0.007 0.009 0.229 0.229 0.215 18 11.117 0.306 0.254 1.954 1.977 1.965 1.975 1.965 0.009 0.008 0.010 0.009 0.010 0.213 0.232 0.230 19 11.127 0.314 0.253 1.951 1.974 1.961 1.972 1.954 0.011 0.009 0.011 0.010 0.011 0.232 0.234 0.230 20 11.142 0.325 0.245 1.972 1.975 1.971 1.977 1.958 0.008 0.008 0.010 0.007 0.009 0.227 0.234 0.216 21 11.129 0.323 0.246 1.941 1.973 1.965 1.979 1.965 0.010 0.009 0.011 0.008 0.011 0.232 0.232 0.223 22 11.137 0.010 0.458 1.978 1.977 1.984 1.975 1.978 0.005 0.005 0.003 0.006 0.006 0.254 0.243 0.255 23 11.128 0.308 0.254 1.950 1.974 1.964 1.973 1.960 0.010 0.009 0.011 0.009 0.011 0.232 0.236 0.229 24 11.197 0.392 0.240 1.968 1.985 1.969 1.982 1.963 0.009 0.005 0.006 0.004 0.009 0.229 0.212 0.224 37 11.213 0.370 0.231 1.976 1.980 1.973 1.978 1.977 0.005 0.005 0.007 0.005 0.005 0.230 0.233 0.238 38 11.180 0.354 0.228 1.974 1.978 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.235 0.225 0.230 39 11.180 0.305 0.270 1.975 1.979 1.970 1.977 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.234 0.235 40 11.194 0.372 0.220 1.975 1.979 1.972 1.977 1.974 0.006 0.006 0.008 0.006 0.006 0.235 0.227 0.231 41 11.196 0.371 0.220 1.976 1.978 1.973 1.978 1.974 0.006 0.005 0.008 0.005 0.006 0.233 0.227 0.236 42 11.186 0.378 0.214 1.974 1.979 1.974 1.979 1.973 0.006 0.005 0.008 0.005 0.007 0.231 0.222 0.231 43 11.176 0.350 0.230 1.974 1.977 1.972 1.978 1.974 0.006 0.005 0.008 0.006 0.006 0.233 0.223 0.234 44 11.211 0.410 0.199 1.978 1.980 1.975 1.979 1.973 0.006 0.006 0.008 0.006 0.006 0.232 0.227 0.228 45 11.184 0.363 0.224 1.973 1.979 1.973 1.977 1.974 0.006 0.005 0.008 0.006 0.006 0.230 0.223 0.236 46 11.178 0.339 0.236 1.973 1.979 1.973 1.979 1.970 0.006 0.005 0.007 0.006 0.007 0.232 0.232 0.234 47 11.187 0.382 0.213 1.973 1.980 1.974 1.978 1.976 0.006 0.005 0.008 0.006 0.007 0.218 0.223 0.238 48 11.204 0.331 0.258 1.977 1.974 1.973 1.982 1.975 0.006 0.005 0.007 0.005 0.005 0.241 0.236 0.230 61 11.168 0.330 0.237 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 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 0.005 0.006 0.231 0.230 0.233 63 11.168 0.329 0.238 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.227 0.233 64 11.172 0.333 0.236 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.234 65 11.170 0.331 0.237 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 66 11.154 0.319 0.242 1.975 1.979 1.974 1.980 1.975 0.005 0.005 0.007 0.005 0.005 0.228 0.223 0.232 67 11.173 0.336 0.235 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.006 0.005 0.006 0.232 0.230 0.228 68 11.178 0.347 0.229 1.976 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.233 0.230 0.230 69 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 0.232 0.229 0.228 70 11.179 0.339 0.235 1.976 1.980 1.973 1.979 1.976 0.006 0.005 0.006 0.005 0.006 0.231 0.232 0.231 71 11.176 0.342 0.232 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.232 0.230 0.228 72 11.172 0.345 0.228 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 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.245 1.975 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 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 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 0.006 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 0.233 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 0.372 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 0.371 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 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 0.201 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 0.200 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 1.938 0.454 0.038 0.182 0.255 0.168 0.106 0.061 0.115 0.134 0.097 0.055 0.130 0.144 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1454 MB siesta: ============================== Begin CG move = 68 ============================== outcoor: Atomic coordinates (fractional): 0.48083849 0.42068454 0.37742272 1 1 O 0.48110817 0.92102337 0.37387422 1 2 O 0.98637878 0.16767112 0.37572648 1 3 O 1.00526741 0.65564743 0.37740152 1 4 O 0.65083265 0.16839189 0.37598035 1 5 O 0.64182547 0.67977020 0.38102777 1 6 O 0.81730892 0.42296437 0.38048532 1 7 O 0.81942439 0.91982369 0.37579646 1 8 O 0.15008507 0.44489545 0.37434525 1 9 O 0.15128665 0.91488597 0.37870936 1 10 O 0.31370714 0.17194920 0.37543129 1 11 O 0.32041373 0.66870324 0.38652376 1 12 O 0.65014032 0.33739495 0.36930797 2 13 Zn 0.65121374 0.83903908 0.36697479 2 14 Zn 0.97627174 0.33089653 0.37139167 2 15 Zn 0.98521196 0.83622763 0.36753202 2 16 Zn 0.31896623 0.33710729 0.36563074 2 17 Zn 0.31688093 0.83084935 0.36937205 2 18 Zn 0.48235491 0.08920552 0.36583767 2 19 Zn 0.48417480 0.58806380 0.36904359 2 20 Zn 0.15153831 0.07780245 0.36746991 2 21 Zn 0.00883388 0.52285018 0.34494591 2 22 Zn 0.81739374 0.08649299 0.36586819 2 23 Zn 0.80314785 0.58880533 0.37532754 2 24 Zn 0.65102545 0.33230081 0.32406841 1 25 O 0.65480462 0.82901971 0.32320491 1 26 O 0.98638332 0.34401444 0.32556922 1 27 O 0.98232776 0.84072529 0.32457220 1 28 O 0.31853161 0.33017592 0.32280278 1 29 O 0.31656318 0.82865646 0.32525983 1 30 O 0.48511521 0.08154171 0.32233326 1 31 O 0.48248480 0.58332786 0.32456207 1 32 O 0.14977438 0.08243590 0.32289352 1 33 O 0.14195473 0.58761589 0.31693208 1 34 O 0.81871943 0.08944400 0.32228527 1 35 O 0.82725698 0.58145380 0.32540856 1 36 O 0.81244907 0.41349174 0.30910743 2 37 Zn 0.81605574 0.92132036 0.30965842 2 38 Zn 0.16026239 0.41000187 0.30734156 2 39 Zn 0.15338722 0.91417617 0.30968264 2 40 Zn 0.48597242 0.41484562 0.30993209 2 41 Zn 0.48435249 0.91197525 0.31070475 2 42 Zn 0.65006571 0.16849561 0.30891869 2 43 Zn 0.65215676 0.66197923 0.30948022 2 44 Zn 0.31709020 0.16166269 0.30879625 2 45 Zn 0.31707554 0.66631523 0.30932864 2 46 Zn 0.98622256 0.17081630 0.30962113 2 47 Zn 0.97322610 0.68641705 0.30654179 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 0.16783544 0.59464468 0.38385022 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 -7.5121 D Electric field for dipole correction = 0.000000 -0.000000 0.002076 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.4058 -117981.3102 -117981.3943 0.0719 -5.1214 Dipole moment in unit cell = -0.0000 0.0000 -13.4686 D Electric field for dipole correction = 0.000000 -0.000000 0.003723 Ry/Bohr/e siesta: 2 -117986.1336 -117980.8525 -117980.9442 1.7982 -3.6495 Dipole moment in unit cell = -0.0000 0.0000 -7.9298 D Electric field for dipole correction = 0.000000 -0.000000 0.002192 Ry/Bohr/e siesta: 3 -117981.3882 -117981.3074 -117981.3217 0.0477 -5.0822 Dipole moment in unit cell = -0.0000 0.0000 -7.9320 D Electric field for dipole correction = 0.000000 -0.000000 0.002192 Ry/Bohr/e siesta: 4 -117981.3871 -117981.3078 -117981.3898 0.0579 -5.0820 Dipole moment in unit cell = -0.0000 0.0000 -7.6692 D Electric field for dipole correction = 0.000000 -0.000000 0.002120 Ry/Bohr/e siesta: 5 -117981.3711 -117981.3143 -117981.3961 0.0339 -5.1142 Dipole moment in unit cell = -0.0000 0.0000 -7.7537 D Electric field for dipole correction = 0.000000 -0.000000 0.002143 Ry/Bohr/e siesta: 6 -117981.3706 -117981.3153 -117981.4012 0.0783 -5.1036 Dipole moment in unit cell = -0.0000 0.0000 -7.7224 D Electric field for dipole correction = 0.000000 -0.000000 0.002134 Ry/Bohr/e siesta: 7 -117981.3631 -117981.3180 -117981.4021 0.0271 -5.1089 Dipole moment in unit cell = -0.0000 0.0000 -7.8478 D Electric field for dipole correction = 0.000000 -0.000000 0.002169 Ry/Bohr/e siesta: 8 -117981.3709 -117981.3165 -117981.4007 0.0377 -5.0949 Dipole moment in unit cell = -0.0000 0.0000 -7.8254 D Electric field for dipole correction = 0.000000 -0.000000 0.002163 Ry/Bohr/e siesta: 9 -117981.3682 -117981.3178 -117981.3986 0.0245 -5.0990 Dipole moment in unit cell = -0.0000 0.0000 -7.8000 D Electric field for dipole correction = 0.000000 -0.000000 0.002156 Ry/Bohr/e siesta: 10 -117981.3655 -117981.3195 -117981.4014 0.0270 -5.1041 Dipole moment in unit cell = -0.0000 0.0000 -7.7085 D Electric field for dipole correction = 0.000000 -0.000000 0.002131 Ry/Bohr/e siesta: 11 -117981.3622 -117981.3231 -117981.4060 0.0329 -5.1142 Dipole moment in unit cell = -0.0000 0.0000 -7.6679 D Electric field for dipole correction = 0.000000 -0.000000 0.002119 Ry/Bohr/e siesta: 12 -117981.3588 -117981.3274 -117981.4125 0.0162 -5.1204 Dipole moment in unit cell = -0.0000 0.0000 -7.6701 D Electric field for dipole correction = 0.000000 -0.000000 0.002120 Ry/Bohr/e siesta: 13 -117981.3586 -117981.3276 -117981.4132 0.0152 -5.1200 Dipole moment in unit cell = -0.0000 0.0000 -7.6661 D Electric field for dipole correction = 0.000000 -0.000000 0.002119 Ry/Bohr/e siesta: 14 -117981.3562 -117981.3324 -117981.4179 0.0096 -5.1172 Dipole moment in unit cell = -0.0000 0.0000 -7.7029 D Electric field for dipole correction = 0.000000 -0.000000 0.002129 Ry/Bohr/e siesta: 15 -117981.3560 -117981.3328 -117981.4188 0.0055 -5.1124 Dipole moment in unit cell = -0.0000 0.0000 -7.7084 D Electric field for dipole correction = 0.000000 -0.000000 0.002131 Ry/Bohr/e siesta: 16 -117981.3549 -117981.3371 -117981.4224 0.0089 -5.1101 Dipole moment in unit cell = -0.0000 0.0000 -7.7220 D Electric field for dipole correction = 0.000000 -0.000000 0.002134 Ry/Bohr/e siesta: 17 -117981.3549 -117981.3381 -117981.4236 0.0040 -5.1077 Dipole moment in unit cell = -0.0000 0.0000 -7.7195 D Electric field for dipole correction = 0.000000 -0.000000 0.002134 Ry/Bohr/e siesta: 18 -117981.3548 -117981.3413 -117981.4265 0.0034 -5.1085 Dipole moment in unit cell = -0.0000 0.0000 -7.7120 D Electric field for dipole correction = 0.000000 -0.000000 0.002132 Ry/Bohr/e siesta: 19 -117981.3546 -117981.3431 -117981.4282 0.0028 -5.1101 Dipole moment in unit cell = -0.0000 0.0000 -7.7119 D Electric field for dipole correction = 0.000000 -0.000000 0.002132 Ry/Bohr/e siesta: 20 -117981.3545 -117981.3445 -117981.4298 0.0051 -5.1106 Dipole moment in unit cell = -0.0000 0.0000 -7.7069 D Electric field for dipole correction = 0.000000 -0.000000 0.002130 Ry/Bohr/e siesta: 21 -117981.3544 -117981.3467 -117981.4320 0.0013 -5.1119 Dipole moment in unit cell = -0.0000 0.0000 -7.7084 D Electric field for dipole correction = 0.000000 -0.000000 0.002131 Ry/Bohr/e siesta: 22 -117981.3543 -117981.3468 -117981.4323 0.0012 -5.1117 Dipole moment in unit cell = -0.0000 0.0000 -7.7154 D Electric field for dipole correction = 0.000000 -0.000000 0.002133 Ry/Bohr/e siesta: 23 -117981.3542 -117981.3492 -117981.4346 0.0009 -5.1111 Dipole moment in unit cell = -0.0000 0.0000 -7.7138 D Electric field for dipole correction = 0.000000 -0.000000 0.002132 Ry/Bohr/e siesta: 24 -117981.3542 -117981.3497 -117981.4352 0.0010 -5.1114 Dipole moment in unit cell = -0.0000 0.0000 -7.7154 D Electric field for dipole correction = 0.000000 -0.000000 0.002133 Ry/Bohr/e siesta: 25 -117981.3541 -117981.3509 -117981.4364 0.0008 -5.1113 Dipole moment in unit cell = -0.0000 0.0000 -7.7153 D Electric field for dipole correction = 0.000000 -0.000000 0.002133 Ry/Bohr/e siesta: 26 -117981.3542 -117981.3510 -117981.4365 0.0006 -5.1114 Dipole moment in unit cell = -0.0000 0.0000 -7.7172 D Electric field for dipole correction = 0.000000 -0.000000 0.002133 Ry/Bohr/e siesta: 27 -117981.3542 -117981.3521 -117981.4375 0.0004 -5.1112 Dipole moment in unit cell = -0.0000 0.0000 -7.7172 D Electric field for dipole correction = 0.000000 -0.000000 0.002133 Ry/Bohr/e siesta: E_KS(eV) = -117981.3521 siesta: Atomic forces (eV/Ang): 1 0.094287 -0.000552 0.062942 2 0.235799 0.139823 0.088006 3 0.100743 -0.561437 0.192691 4 -0.311515 0.264417 0.023581 5 0.007671 0.080051 0.044360 6 0.284332 -0.405227 0.007336 7 0.157844 -0.227321 -0.099289 8 -0.060292 -0.044935 0.113658 9 -0.041292 -0.293417 0.128664 10 -0.048249 -0.191442 0.051459 11 -0.009654 -0.092888 0.060291 12 -0.280590 -0.033123 -0.214221 13 -0.012936 0.116039 -0.114796 14 -0.062605 0.050951 -0.080399 15 0.092937 -0.339281 0.381523 16 0.061968 0.012699 -0.040604 17 -0.201826 0.213730 -0.050763 18 -0.006359 -0.107414 -0.078598 19 0.049161 -0.187828 -0.058872 20 0.109402 -0.022525 -0.044044 21 -0.031316 0.368052 -0.080943 22 -0.265780 0.012718 -0.653382 23 0.059510 0.067190 -0.059287 24 -0.395191 0.546814 0.356663 25 -0.029135 0.131198 0.168956 26 -0.048701 -0.018310 -0.009507 27 0.060007 0.191515 -0.037155 28 0.121980 -0.167147 -0.057366 29 0.125124 -0.086352 0.084862 30 -0.027882 0.036802 -0.040853 31 0.024642 0.028011 -0.068627 32 0.135226 0.070317 -0.023441 33 0.027003 -0.006227 0.043037 34 -0.361484 -0.367394 0.377805 35 -0.047315 -0.133947 0.033597 36 0.056683 0.076979 0.025139 37 -0.024569 -0.137653 0.015595 38 -0.000093 0.107409 -0.026043 39 -0.047278 0.381458 0.203693 40 -0.023815 -0.005041 0.042440 41 -0.111132 0.036326 -0.031595 42 -0.037839 0.004367 0.036986 43 -0.050528 0.157982 -0.016728 44 -0.163133 0.087094 0.051464 45 0.092758 0.194145 0.074183 46 0.340424 -0.007976 -0.183337 47 -0.001842 0.207203 -0.046816 48 0.182803 -0.036736 0.060997 49 0.003800 0.049895 0.336011 50 0.054142 -0.044187 0.322862 51 -0.038630 -0.143240 -0.620377 52 -0.016353 -0.077179 0.416278 53 0.019612 0.036024 0.445664 54 -0.031870 -0.065879 0.558950 55 0.010540 0.082484 0.405663 56 0.128171 -0.136303 0.799078 57 0.030096 0.189700 0.626890 58 -0.234402 0.161896 -0.358384 59 -0.046528 0.038975 0.412630 60 0.054721 0.024699 0.459210 61 -0.036811 0.052129 0.118051 62 -0.067393 0.024482 -0.056667 63 0.025288 -0.019690 0.140505 64 -0.074261 0.062040 0.069171 65 0.021272 0.042855 0.097961 66 0.122587 0.087246 0.261007 67 0.093370 -0.107701 -0.135770 68 0.089789 -0.053568 -0.052500 69 -0.001046 -0.111986 -0.151916 70 -0.008241 0.119431 -0.226491 71 -0.075109 -0.109969 -0.110284 72 -0.066241 0.045028 0.008052 73 0.012411 0.004224 -0.046433 74 0.015962 -0.000974 -0.002010 75 0.001754 0.009599 -0.063008 76 0.015088 0.004121 -0.043077 77 -0.009386 0.000637 -0.039045 78 -0.030279 -0.002356 0.000239 79 -0.005470 0.013023 0.006762 80 -0.013707 0.001997 -0.023560 81 -0.003761 0.022286 0.024081 82 0.002299 -0.006951 0.016889 83 0.014048 0.015706 0.009315 84 0.014434 -0.015990 0.008268 85 -0.000595 0.025631 0.095707 86 0.001452 0.043974 0.070495 87 0.006961 0.032927 0.107187 88 0.009994 0.046717 0.112157 89 -0.008765 0.025364 0.110647 90 -0.014470 0.039325 0.095239 91 0.008197 -0.022167 -0.108813 92 0.012136 -0.017692 -0.106656 93 -0.007486 -0.023298 -0.115391 94 -0.004719 -0.014108 -0.104828 95 -0.001989 -0.015891 -0.103297 96 -0.008275 -0.007613 -0.089634 97 -0.002255 0.024075 0.152126 98 -0.002282 0.017936 0.155905 99 0.000145 0.026075 0.156917 100 0.000025 0.020790 0.160735 101 0.002392 0.023619 0.151965 102 0.003503 0.019636 0.156542 103 0.003886 -0.015863 0.017423 104 0.003478 -0.018825 0.014546 105 -0.001330 -0.017308 0.011935 106 0.000229 -0.018944 0.008210 107 -0.002169 -0.014712 0.017910 108 -0.002670 -0.016939 0.013896 109 0.000075 -0.172134 -0.166834 110 0.000408 -0.169252 -0.169472 111 0.001906 -0.171090 -0.168870 112 0.001683 -0.167569 -0.171631 113 -0.002872 -0.169691 -0.169270 114 -0.002959 -0.168913 -0.171912 115 -0.000725 0.067836 -0.204685 116 -0.000641 0.072310 -0.204008 117 -0.002063 0.067386 -0.201661 118 -0.002510 0.069840 -0.203421 119 0.002525 0.065177 -0.203560 120 0.001367 0.071719 -0.201024 121 -0.000160 0.067592 -0.342403 122 -0.000243 0.066168 -0.339399 123 0.000656 0.068539 -0.336346 124 0.000858 0.067108 -0.335745 125 -0.000594 0.067211 -0.349747 126 -0.000403 0.064639 -0.350348 127 -0.000016 -0.030059 -0.205403 128 -0.000041 -0.030661 -0.207673 129 0.000119 -0.030816 -0.210327 130 0.000076 -0.030975 -0.209933 131 -0.000092 -0.028807 -0.197061 132 -0.000106 -0.028965 -0.196082 133 0.290625 0.007696 0.189349 ---------------------------------------- Tot -0.029883 0.068619 -0.119272 ---------------------------------------- Max 0.799078 Res 0.156732 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.653382 constrained Stress-tensor-Voigt (kbar): -19.28 -19.68 -8.55 0.13 -0.03 -0.07 (Free)E + p*V (eV/cell) -117929.0492 Target enthalpy (eV/cell) -117981.4375 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 1.847 -0.028 1.640 1.897 1.673 -0.077 -0.140 -0.080 0.006 0.006 0.004 0.006 0.006 2 6.745 1.844 -0.026 1.645 1.883 1.659 -0.078 -0.133 -0.078 0.007 0.006 0.003 0.006 0.007 3 6.768 1.841 -0.027 1.660 1.929 1.631 -0.071 -0.141 -0.082 0.006 0.006 0.003 0.006 0.007 4 6.783 1.819 -0.026 1.736 1.783 1.733 -0.097 -0.094 -0.099 0.008 0.005 0.003 0.005 0.006 5 6.737 1.848 -0.026 1.649 1.902 1.622 -0.076 -0.136 -0.074 0.007 0.006 0.004 0.006 0.007 6 6.769 1.851 -0.031 1.636 1.908 1.666 -0.076 -0.139 -0.076 0.006 0.006 0.004 0.006 0.007 7 6.781 1.845 -0.030 1.643 1.923 1.670 -0.073 -0.145 -0.083 0.007 0.007 0.004 0.007 0.007 8 6.750 1.847 -0.028 1.655 1.899 1.638 -0.079 -0.137 -0.074 0.007 0.006 0.004 0.006 0.007 9 6.782 1.820 -0.026 1.744 1.785 1.721 -0.103 -0.093 -0.093 0.004 0.006 0.003 0.005 0.009 10 6.765 1.850 -0.029 1.676 1.904 1.632 -0.079 -0.141 -0.076 0.007 0.006 0.004 0.006 0.006 11 6.739 1.849 -0.027 1.653 1.895 1.627 -0.074 -0.136 -0.077 0.006 0.006 0.004 0.006 0.007 12 6.779 1.811 -0.015 1.708 1.773 1.729 -0.078 -0.087 -0.090 0.008 0.005 0.005 0.005 0.006 25 6.796 1.861 -0.041 1.743 1.757 1.744 -0.097 -0.108 -0.095 0.006 0.008 0.006 0.007 0.006 26 6.791 1.860 -0.040 1.736 1.756 1.750 -0.097 -0.107 -0.099 0.006 0.007 0.005 0.008 0.006 27 6.797 1.881 -0.051 1.734 1.758 1.762 -0.109 -0.111 -0.103 0.008 0.007 0.007 0.007 0.006 28 6.808 1.862 -0.044 1.758 1.747 1.757 -0.097 -0.107 -0.103 0.007 0.007 0.006 0.008 0.006 29 6.813 1.860 -0.044 1.761 1.760 1.751 -0.103 -0.109 -0.098 0.007 0.008 0.006 0.008 0.007 30 6.785 1.859 -0.039 1.747 1.736 1.747 -0.097 -0.103 -0.098 0.006 0.007 0.006 0.007 0.006 31 6.799 1.860 -0.041 1.754 1.751 1.750 -0.100 -0.108 -0.099 0.007 0.008 0.005 0.007 0.006 32 6.779 1.859 -0.038 1.744 1.744 1.733 -0.098 -0.103 -0.095 0.006 0.007 0.005 0.007 0.006 33 6.791 1.859 -0.040 1.747 1.757 1.736 -0.098 -0.108 -0.096 0.006 0.007 0.005 0.007 0.006 34 6.810 1.866 -0.048 1.743 1.823 1.718 -0.106 -0.116 -0.102 0.007 0.006 0.005 0.006 0.008 35 6.807 1.860 -0.043 1.754 1.764 1.748 -0.101 -0.110 -0.099 0.007 0.008 0.005 0.008 0.007 36 6.790 1.883 -0.052 1.754 1.767 1.722 -0.104 -0.111 -0.103 0.007 0.006 0.007 0.006 0.007 49 6.822 1.855 -0.043 1.769 1.750 1.768 -0.105 -0.103 -0.105 0.007 0.008 0.006 0.008 0.007 50 6.819 1.855 -0.042 1.769 1.752 1.763 -0.105 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 51 6.838 1.856 -0.046 1.783 1.757 1.772 -0.110 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.816 1.855 -0.041 1.769 1.749 1.762 -0.104 -0.103 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.816 1.855 -0.041 1.764 1.753 1.762 -0.103 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 54 6.810 1.855 -0.040 1.762 1.751 1.757 -0.102 -0.105 -0.102 0.007 0.007 0.006 0.007 0.006 55 6.815 1.856 -0.041 1.758 1.759 1.761 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.809 1.856 -0.041 1.758 1.752 1.759 -0.101 -0.107 -0.101 0.007 0.007 0.006 0.007 0.007 57 6.810 1.855 -0.041 1.756 1.754 1.761 -0.101 -0.107 -0.101 0.006 0.007 0.006 0.008 0.007 58 6.832 1.858 -0.046 1.768 1.760 1.776 -0.107 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.815 1.856 -0.041 1.759 1.759 1.761 -0.102 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 60 6.814 1.855 -0.041 1.754 1.763 1.760 -0.102 -0.109 -0.102 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 6.831 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 1.770 1.765 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.107 -0.105 0.006 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 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.816 1.855 -0.042 1.765 1.749 1.767 -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 1.768 -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 1.748 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 1.767 -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 1.748 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 1.736 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 1.736 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 11.143 0.340 0.236 1.962 1.979 1.967 1.978 1.955 0.010 0.007 0.009 0.007 0.010 0.228 0.227 0.227 14 11.128 0.311 0.253 1.958 1.972 1.962 1.974 1.949 0.010 0.009 0.011 0.009 0.010 0.229 0.237 0.231 15 11.184 0.360 0.248 1.966 1.975 1.972 1.985 1.961 0.009 0.006 0.008 0.004 0.007 0.247 0.226 0.210 16 11.131 0.327 0.243 1.958 1.980 1.968 1.974 1.968 0.009 0.007 0.009 0.008 0.009 0.210 0.229 0.233 17 11.132 0.326 0.242 1.965 1.974 1.967 1.979 1.963 0.009 0.008 0.010 0.006 0.009 0.229 0.230 0.215 18 11.120 0.311 0.252 1.954 1.977 1.966 1.976 1.966 0.009 0.008 0.010 0.009 0.010 0.213 0.231 0.229 19 11.125 0.316 0.251 1.951 1.974 1.960 1.972 1.954 0.011 0.009 0.011 0.010 0.011 0.231 0.233 0.230 20 11.143 0.325 0.246 1.971 1.975 1.971 1.977 1.959 0.008 0.008 0.009 0.007 0.009 0.227 0.234 0.216 21 11.131 0.327 0.245 1.941 1.974 1.964 1.979 1.965 0.010 0.009 0.011 0.008 0.011 0.232 0.232 0.223 22 11.148 0.027 0.452 1.977 1.977 1.982 1.973 1.977 0.005 0.005 0.004 0.006 0.006 0.255 0.244 0.257 23 11.128 0.312 0.252 1.950 1.974 1.964 1.973 1.960 0.010 0.009 0.011 0.009 0.011 0.231 0.235 0.228 24 11.198 0.387 0.243 1.967 1.985 1.970 1.981 1.963 0.008 0.005 0.006 0.004 0.009 0.230 0.215 0.223 37 11.207 0.370 0.229 1.976 1.980 1.973 1.978 1.976 0.005 0.005 0.007 0.005 0.005 0.229 0.232 0.238 38 11.179 0.352 0.229 1.974 1.978 1.973 1.979 1.974 0.006 0.006 0.007 0.005 0.006 0.235 0.225 0.230 39 11.184 0.306 0.270 1.976 1.979 1.970 1.978 1.975 0.005 0.004 0.006 0.005 0.006 0.231 0.236 0.236 40 11.189 0.368 0.221 1.974 1.978 1.972 1.977 1.974 0.006 0.006 0.008 0.006 0.006 0.235 0.226 0.231 41 11.193 0.371 0.220 1.975 1.978 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.232 0.226 0.236 42 11.190 0.381 0.212 1.974 1.979 1.974 1.979 1.973 0.006 0.005 0.008 0.005 0.007 0.232 0.222 0.231 43 11.180 0.356 0.226 1.974 1.978 1.973 1.978 1.974 0.006 0.005 0.008 0.006 0.006 0.233 0.223 0.234 44 11.210 0.405 0.202 1.977 1.979 1.975 1.979 1.973 0.006 0.006 0.008 0.006 0.006 0.232 0.228 0.227 45 11.183 0.361 0.224 1.974 1.979 1.973 1.977 1.974 0.006 0.005 0.008 0.006 0.006 0.230 0.223 0.236 46 11.187 0.359 0.225 1.974 1.979 1.974 1.979 1.971 0.007 0.005 0.007 0.006 0.007 0.232 0.230 0.233 47 11.190 0.384 0.212 1.972 1.979 1.974 1.979 1.977 0.006 0.006 0.008 0.006 0.007 0.219 0.223 0.238 48 11.198 0.313 0.271 1.977 1.974 1.971 1.981 1.975 0.006 0.005 0.006 0.005 0.004 0.241 0.238 0.230 61 11.168 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 0.228 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 0.005 0.006 0.231 0.231 0.233 63 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 0.232 0.228 0.233 64 11.173 0.333 0.236 1.976 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.230 0.234 65 11.170 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 0.229 0.233 66 11.151 0.317 0.242 1.976 1.979 1.974 1.980 1.975 0.005 0.005 0.007 0.005 0.005 0.228 0.221 0.231 67 11.173 0.337 0.234 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 68 11.179 0.347 0.229 1.976 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.232 0.230 0.231 69 11.174 0.342 0.231 1.976 1.980 1.973 1.979 1.976 0.006 0.005 0.007 0.005 0.006 0.232 0.229 0.228 70 11.178 0.338 0.236 1.976 1.980 1.973 1.979 1.976 0.006 0.005 0.006 0.005 0.006 0.231 0.232 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 0.228 72 11.173 0.346 0.228 1.976 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.230 0.228 0.231 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 11.169 0.320 0.245 1.975 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 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 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 0.006 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 0.233 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 0.372 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 0.371 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 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 0.228 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 1.970 0.478 0.036 0.182 0.255 0.173 0.108 0.063 0.120 0.132 0.096 0.057 0.128 0.144 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 22. Mean atomic displacement = 0.0355 * Maximum dynamic memory allocated = 1457 MB siesta: ============================== Begin CG move = 69 ============================== outcoor: Atomic coordinates (fractional): 0.48201830 0.42180486 0.37754285 1 1 O 0.48287705 0.92191652 0.37412273 1 2 O 0.98710430 0.16380684 0.37631915 1 3 O 1.00202277 0.65408133 0.37693172 1 4 O 0.65086077 0.16868034 0.37602269 1 5 O 0.64136938 0.67912692 0.38126139 1 6 O 0.81893406 0.42238858 0.38030901 1 7 O 0.81882049 0.92014386 0.37612989 1 8 O 0.15000548 0.44537808 0.37447241 1 9 O 0.15248996 0.91402106 0.37860763 1 10 O 0.31412278 0.17088118 0.37534508 1 11 O 0.31675848 0.66810977 0.38596948 1 12 O 0.65052060 0.33777868 0.36904301 2 13 Zn 0.65145870 0.83891145 0.36667744 2 14 Zn 0.97686767 0.32649208 0.37232072 2 15 Zn 0.98556875 0.83684367 0.36759285 2 16 Zn 0.31997215 0.33745441 0.36570522 2 17 Zn 0.31811361 0.83090902 0.36913078 2 18 Zn 0.48309803 0.08896197 0.36566242 2 19 Zn 0.48314500 0.58877730 0.36876729 2 20 Zn 0.15220805 0.07799422 0.36731243 2 21 Zn -0.00003036 0.51589087 0.34459265 2 22 Zn 0.81685082 0.08631348 0.36570394 2 23 Zn 0.80185508 0.59147855 0.37651723 2 24 Zn 0.65031561 0.33312663 0.32432791 1 25 O 0.65459992 0.82942255 0.32316071 1 26 O 0.98764962 0.34513478 0.32540597 1 27 O 0.98208497 0.84170631 0.32465245 1 28 O 0.31859583 0.33083063 0.32323992 1 29 O 0.31691756 0.82861313 0.32517805 1 30 O 0.48525754 0.08159257 0.32206958 1 31 O 0.48034780 0.58429681 0.32429491 1 32 O 0.15037564 0.08299153 0.32292037 1 33 O 0.14088277 0.58638531 0.31817953 1 34 O 0.81765324 0.09075642 0.32247770 1 35 O 0.82603560 0.58233253 0.32542930 1 36 O 0.81143224 0.41294003 0.30901269 2 37 Zn 0.81576808 0.92187775 0.30974020 2 38 Zn 0.16257687 0.41374009 0.30734412 2 39 Zn 0.15421162 0.91440490 0.30970358 2 40 Zn 0.48549800 0.41512689 0.30966306 2 41 Zn 0.48412446 0.91181026 0.31061813 2 42 Zn 0.64947196 0.17084698 0.30895522 2 43 Zn 0.65130354 0.66210594 0.30957261 2 44 Zn 0.31723057 0.16247795 0.30911155 2 45 Zn 0.31622798 0.66508942 0.30914004 2 46 Zn 0.98668134 0.17088917 0.30953676 2 47 Zn 0.97684483 0.68713690 0.30714891 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 0.16750232 0.59605255 0.38374079 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 -7.3823 D Electric field for dipole correction = 0.000000 -0.000000 0.002040 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.4732 -117981.2322 -117981.3176 0.0533 -5.1543 Dipole moment in unit cell = -0.0000 0.0000 -20.0325 D Electric field for dipole correction = 0.000000 -0.000000 0.005537 Ry/Bohr/e siesta: 2 -117991.1568 -117980.5593 -117980.6495 1.5764 -3.0911 Dipole moment in unit cell = -0.0000 0.0000 -7.6496 D Electric field for dipole correction = 0.000000 -0.000000 0.002114 Ry/Bohr/e siesta: 3 -117981.4610 -117981.2313 -117981.2993 0.0506 -5.1281 Dipole moment in unit cell = -0.0000 0.0000 -7.7102 D Electric field for dipole correction = 0.000000 -0.000000 0.002131 Ry/Bohr/e siesta: 4 -117981.4593 -117981.2326 -117981.3177 0.0492 -5.1208 Dipole moment in unit cell = -0.0000 0.0000 -8.0726 D Electric field for dipole correction = 0.000000 -0.000000 0.002231 Ry/Bohr/e siesta: 5 -117981.4507 -117981.2509 -117981.3348 0.0352 -5.0694 Dipole moment in unit cell = -0.0000 0.0000 -8.0456 D Electric field for dipole correction = 0.000000 -0.000000 0.002224 Ry/Bohr/e siesta: 6 -117981.4486 -117981.2659 -117981.3461 0.0388 -5.0699 Dipole moment in unit cell = -0.0000 0.0000 -7.8753 D Electric field for dipole correction = 0.000000 -0.000000 0.002177 Ry/Bohr/e siesta: 7 -117981.4424 -117981.2774 -117981.3584 0.0261 -5.0928 Dipole moment in unit cell = -0.0000 0.0000 -7.9497 D Electric field for dipole correction = 0.000000 -0.000000 0.002197 Ry/Bohr/e siesta: 8 -117981.4453 -117981.3027 -117981.3853 0.0184 -5.0843 Dipole moment in unit cell = -0.0000 0.0000 -8.0585 D Electric field for dipole correction = 0.000000 -0.000000 0.002227 Ry/Bohr/e siesta: 9 -117981.4484 -117981.3263 -117981.4080 0.0173 -5.0767 Dipole moment in unit cell = -0.0000 0.0000 -7.9202 D Electric field for dipole correction = 0.000000 -0.000000 0.002189 Ry/Bohr/e siesta: 10 -117981.4426 -117981.3381 -117981.4176 0.0075 -5.0954 Dipole moment in unit cell = -0.0000 0.0000 -7.8203 D Electric field for dipole correction = 0.000000 -0.000000 0.002162 Ry/Bohr/e siesta: 11 -117981.4393 -117981.3454 -117981.4266 0.0138 -5.1091 Dipole moment in unit cell = -0.0000 0.0000 -7.7434 D Electric field for dipole correction = 0.000000 -0.000000 0.002140 Ry/Bohr/e siesta: 12 -117981.4365 -117981.3567 -117981.4394 0.0097 -5.1198 Dipole moment in unit cell = -0.0000 0.0000 -7.7132 D Electric field for dipole correction = 0.000000 -0.000000 0.002132 Ry/Bohr/e siesta: 13 -117981.4353 -117981.3631 -117981.4467 0.0080 -5.1238 Dipole moment in unit cell = -0.0000 0.0000 -7.7101 D Electric field for dipole correction = 0.000000 -0.000000 0.002131 Ry/Bohr/e siesta: 14 -117981.4340 -117981.3745 -117981.4585 0.0066 -5.1249 Dipole moment in unit cell = -0.0000 0.0000 -7.7303 D Electric field for dipole correction = 0.000000 -0.000000 0.002137 Ry/Bohr/e siesta: 15 -117981.4337 -117981.3785 -117981.4626 0.0084 -5.1224 Dipole moment in unit cell = -0.0000 0.0000 -7.7443 D Electric field for dipole correction = 0.000000 -0.000000 0.002141 Ry/Bohr/e siesta: 16 -117981.4329 -117981.3904 -117981.4742 0.0054 -5.1198 Dipole moment in unit cell = -0.0000 0.0000 -7.7817 D Electric field for dipole correction = 0.000000 -0.000000 0.002151 Ry/Bohr/e siesta: 17 -117981.4332 -117981.3964 -117981.4802 0.0034 -5.1147 Dipole moment in unit cell = -0.0000 0.0000 -7.7880 D Electric field for dipole correction = 0.000000 -0.000000 0.002153 Ry/Bohr/e siesta: 18 -117981.4330 -117981.4006 -117981.4839 0.0035 -5.1142 Dipole moment in unit cell = -0.0000 0.0000 -7.7755 D Electric field for dipole correction = 0.000000 -0.000000 0.002149 Ry/Bohr/e siesta: 19 -117981.4328 -117981.4038 -117981.4869 0.0036 -5.1159 Dipole moment in unit cell = -0.0000 0.0000 -7.7720 D Electric field for dipole correction = 0.000000 -0.000000 0.002148 Ry/Bohr/e siesta: 20 -117981.4328 -117981.4058 -117981.4892 0.0036 -5.1164 Dipole moment in unit cell = -0.0000 0.0000 -7.7765 D Electric field for dipole correction = 0.000000 -0.000000 0.002149 Ry/Bohr/e siesta: 21 -117981.4328 -117981.4097 -117981.4932 0.0019 -5.1160 Dipole moment in unit cell = -0.0000 0.0000 -7.7531 D Electric field for dipole correction = 0.000000 -0.000000 0.002143 Ry/Bohr/e siesta: 22 -117981.4326 -117981.4158 -117981.4992 0.0014 -5.1192 Dipole moment in unit cell = -0.0000 0.0000 -7.7564 D Electric field for dipole correction = 0.000000 -0.000000 0.002144 Ry/Bohr/e siesta: 23 -117981.4326 -117981.4157 -117981.4996 0.0013 -5.1187 Dipole moment in unit cell = -0.0000 0.0000 -7.7576 D Electric field for dipole correction = 0.000000 -0.000000 0.002144 Ry/Bohr/e siesta: 24 -117981.4325 -117981.4163 -117981.5001 0.0012 -5.1185 Dipole moment in unit cell = -0.0000 0.0000 -7.7594 D Electric field for dipole correction = 0.000000 -0.000000 0.002145 Ry/Bohr/e siesta: 25 -117981.4324 -117981.4249 -117981.5086 0.0008 -5.1177 Dipole moment in unit cell = -0.0000 0.0000 -7.7578 D Electric field for dipole correction = 0.000000 -0.000000 0.002144 Ry/Bohr/e siesta: 26 -117981.4324 -117981.4254 -117981.5092 0.0007 -5.1179 Dipole moment in unit cell = -0.0000 0.0000 -7.7570 D Electric field for dipole correction = 0.000000 -0.000000 0.002144 Ry/Bohr/e siesta: 27 -117981.4324 -117981.4271 -117981.5109 0.0004 -5.1179 Dipole moment in unit cell = -0.0000 0.0000 -7.7567 D Electric field for dipole correction = 0.000000 -0.000000 0.002144 Ry/Bohr/e siesta: E_KS(eV) = -117981.4276 siesta: Atomic forces (eV/Ang): 1 0.054314 -0.097752 0.042731 2 0.029663 -0.079081 0.044778 3 -0.028632 -0.490780 0.150230 4 0.020954 0.367743 0.087557 5 0.020042 0.129412 0.023402 6 -0.147919 -0.022364 0.012258 7 0.130915 0.052675 -0.209943 8 0.040926 -0.166530 0.023262 9 -0.087704 -0.385965 0.130006 10 -0.088690 -0.064372 0.021539 11 0.082562 0.158000 0.032525 12 0.841509 0.544414 -0.104303 13 -0.008996 0.097661 0.006172 14 -0.037246 -0.038195 -0.045366 15 0.187634 0.402511 0.171163 16 -0.068334 -0.104195 -0.011750 17 -0.344559 0.192546 0.090145 18 0.000541 -0.041233 -0.019257 19 0.018904 -0.093413 -0.011675 20 0.152612 -0.116693 -0.080015 21 0.003373 0.061368 -0.035817 22 0.159323 0.024952 0.084604 23 0.071865 0.049523 0.052158 24 0.020148 -0.082913 0.063653 25 -0.053393 0.224479 0.095085 26 -0.054025 -0.044560 0.002923 27 -0.044448 -0.037750 -0.085712 28 0.184419 -0.021752 -0.047321 29 0.134895 -0.078585 -0.079734 30 -0.046877 -0.053023 -0.062243 31 0.066323 0.036385 0.008454 32 0.289811 -0.047054 0.063745 33 -0.077395 -0.049109 0.034295 34 -0.158608 -0.064503 0.238167 35 0.064256 -0.169894 -0.087091 36 -0.025066 0.076620 -0.171161 37 -0.038779 0.020141 0.017015 38 0.020650 0.102961 -0.090167 39 -0.213731 -0.210287 0.273578 40 -0.085768 0.026321 0.024841 41 -0.106423 0.070455 0.097450 42 0.005113 0.070815 -0.014426 43 -0.000471 -0.155963 -0.062786 44 -0.013913 0.047279 -0.003708 45 0.087598 0.129263 -0.069660 46 0.159678 0.029411 -0.069983 47 -0.071653 0.227768 0.003948 48 -0.178838 -0.181798 -0.197249 49 -0.017417 0.023594 0.318029 50 0.050517 -0.019779 0.358980 51 -0.010611 -0.114091 -0.608322 52 -0.008960 -0.076879 0.433539 53 0.012861 0.035714 0.414698 54 -0.036790 -0.076846 0.532520 55 0.013840 0.116878 0.423085 56 0.095022 -0.138869 0.792971 57 0.023797 0.186328 0.626350 58 -0.188080 0.166396 -0.098695 59 -0.045214 0.062733 0.469214 60 0.019583 -0.000992 0.462826 61 -0.041269 0.041548 0.119313 62 -0.047839 0.060192 -0.007760 63 0.010012 -0.016809 0.158742 64 -0.040476 0.088379 0.053195 65 0.040943 0.048376 0.104203 66 0.073180 0.103995 0.203937 67 0.070895 -0.147850 -0.156887 68 0.089382 -0.031496 -0.059210 69 0.001843 -0.110842 -0.133259 70 -0.018757 0.088758 -0.202050 71 -0.054953 -0.121301 -0.149621 72 -0.058133 0.034053 0.015641 73 0.011833 0.007396 -0.045650 74 0.014111 -0.004926 -0.007579 75 0.003906 0.009143 -0.065083 76 0.010697 0.001225 -0.035124 77 -0.011123 0.000977 -0.040715 78 -0.023729 -0.005033 -0.005611 79 -0.003337 0.016934 0.009700 80 -0.012554 -0.001686 -0.018669 81 -0.002009 0.021830 0.030753 82 0.002330 -0.002895 0.010128 83 0.010755 0.018057 0.014442 84 0.013209 -0.014528 0.004381 85 -0.000143 0.023017 0.094246 86 0.000927 0.045146 0.077603 87 0.007260 0.031105 0.110619 88 0.006454 0.046192 0.107509 89 -0.009446 0.023121 0.110039 90 -0.010575 0.041349 0.098118 91 0.008968 -0.019194 -0.109988 92 0.008613 -0.018101 -0.106177 93 -0.007428 -0.019432 -0.116072 94 -0.003787 -0.016127 -0.103545 95 -0.002803 -0.016706 -0.107660 96 -0.005692 -0.006951 -0.089462 97 -0.002288 0.024490 0.152535 98 -0.001466 0.018146 0.156345 99 0.000092 0.026696 0.157632 100 0.000056 0.020553 0.159715 101 0.002538 0.024206 0.152446 102 0.002763 0.019266 0.156838 103 0.003784 -0.016598 0.017954 104 0.003315 -0.018238 0.013934 105 -0.001119 -0.017250 0.012719 106 -0.000128 -0.018770 0.008352 107 -0.002178 -0.015294 0.018178 108 -0.002084 -0.016563 0.013762 109 0.000075 -0.172472 -0.166958 110 0.000421 -0.168984 -0.170066 111 0.001942 -0.171522 -0.169087 112 0.001182 -0.167346 -0.171451 113 -0.002935 -0.170349 -0.169646 114 -0.002450 -0.168557 -0.171720 115 -0.000638 0.067985 -0.205240 116 -0.000779 0.072073 -0.203716 117 -0.001926 0.067315 -0.202122 118 -0.002207 0.069938 -0.203496 119 0.002307 0.065144 -0.203908 120 0.001210 0.071740 -0.201480 121 -0.000164 0.067726 -0.342249 122 -0.000265 0.066136 -0.339299 123 0.000670 0.068614 -0.336217 124 0.000748 0.067112 -0.335680 125 -0.000591 0.067232 -0.349621 126 -0.000273 0.064683 -0.350348 127 -0.000026 -0.030102 -0.205446 128 -0.000035 -0.030684 -0.207741 129 0.000125 -0.030881 -0.210374 130 0.000048 -0.031016 -0.209992 131 -0.000095 -0.028877 -0.197110 132 -0.000084 -0.028989 -0.196148 133 -1.174336 -0.789799 -0.368323 ---------------------------------------- Tot -0.368418 -0.537195 -0.643066 ---------------------------------------- Max 1.174336 Res 0.163568 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.174336 constrained Stress-tensor-Voigt (kbar): -19.46 -19.35 -8.43 0.21 -0.11 -0.07 (Free)E + p*V (eV/cell) -117929.4153 Target enthalpy (eV/cell) -117981.5114 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 1.848 -0.028 1.639 1.893 1.674 -0.076 -0.140 -0.080 0.006 0.006 0.004 0.006 0.006 2 6.744 1.844 -0.026 1.644 1.882 1.658 -0.077 -0.133 -0.078 0.007 0.006 0.003 0.006 0.007 3 6.773 1.841 -0.028 1.658 1.933 1.632 -0.070 -0.141 -0.082 0.007 0.006 0.003 0.006 0.007 4 6.780 1.815 -0.024 1.736 1.795 1.721 -0.097 -0.097 -0.097 0.007 0.005 0.003 0.005 0.006 5 6.736 1.849 -0.026 1.647 1.900 1.623 -0.076 -0.136 -0.074 0.007 0.006 0.004 0.006 0.007 6 6.772 1.850 -0.031 1.639 1.910 1.664 -0.077 -0.138 -0.074 0.007 0.006 0.004 0.006 0.007 7 6.776 1.848 -0.031 1.643 1.920 1.668 -0.075 -0.144 -0.083 0.007 0.007 0.003 0.006 0.007 8 6.746 1.849 -0.028 1.653 1.893 1.638 -0.079 -0.136 -0.074 0.007 0.006 0.004 0.006 0.006 9 6.775 1.816 -0.023 1.739 1.788 1.714 -0.101 -0.094 -0.091 0.004 0.006 0.003 0.004 0.009 10 6.762 1.850 -0.029 1.678 1.899 1.630 -0.080 -0.141 -0.075 0.007 0.006 0.004 0.006 0.006 11 6.737 1.850 -0.027 1.655 1.894 1.624 -0.075 -0.136 -0.076 0.006 0.006 0.004 0.006 0.007 12 6.807 1.814 -0.019 1.721 1.775 1.757 -0.083 -0.087 -0.099 0.008 0.005 0.005 0.005 0.006 25 6.801 1.862 -0.043 1.747 1.756 1.747 -0.098 -0.108 -0.096 0.007 0.008 0.006 0.008 0.006 26 6.794 1.860 -0.041 1.739 1.756 1.752 -0.098 -0.107 -0.100 0.006 0.007 0.005 0.008 0.007 27 6.799 1.884 -0.053 1.729 1.765 1.765 -0.108 -0.112 -0.105 0.008 0.007 0.007 0.007 0.006 28 6.809 1.862 -0.044 1.757 1.748 1.758 -0.097 -0.107 -0.103 0.007 0.007 0.006 0.008 0.007 29 6.813 1.860 -0.044 1.760 1.755 1.757 -0.103 -0.108 -0.099 0.007 0.008 0.006 0.008 0.007 30 6.785 1.859 -0.039 1.750 1.735 1.746 -0.098 -0.103 -0.098 0.006 0.007 0.006 0.007 0.006 31 6.800 1.860 -0.041 1.752 1.753 1.751 -0.100 -0.108 -0.099 0.007 0.008 0.005 0.007 0.007 32 6.783 1.859 -0.038 1.747 1.747 1.733 -0.099 -0.103 -0.094 0.006 0.007 0.005 0.007 0.006 33 6.793 1.860 -0.040 1.748 1.759 1.736 -0.099 -0.109 -0.096 0.006 0.008 0.005 0.007 0.006 34 6.815 1.867 -0.049 1.737 1.836 1.719 -0.104 -0.120 -0.103 0.007 0.006 0.005 0.006 0.008 35 6.805 1.860 -0.042 1.755 1.761 1.749 -0.101 -0.109 -0.100 0.007 0.008 0.005 0.008 0.006 36 6.791 1.884 -0.052 1.750 1.775 1.720 -0.104 -0.112 -0.103 0.007 0.006 0.007 0.006 0.007 49 6.823 1.856 -0.043 1.770 1.750 1.768 -0.105 -0.103 -0.105 0.007 0.008 0.006 0.008 0.007 50 6.818 1.855 -0.041 1.768 1.751 1.763 -0.105 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 51 6.839 1.856 -0.046 1.783 1.757 1.772 -0.110 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.816 1.855 -0.041 1.769 1.748 1.763 -0.104 -0.103 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.818 1.855 -0.042 1.767 1.752 1.764 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 54 6.811 1.855 -0.040 1.763 1.751 1.757 -0.102 -0.105 -0.102 0.007 0.007 0.006 0.007 0.006 55 6.814 1.856 -0.041 1.757 1.758 1.762 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.809 1.856 -0.041 1.758 1.753 1.759 -0.101 -0.107 -0.101 0.007 0.007 0.006 0.007 0.007 57 6.811 1.856 -0.041 1.757 1.753 1.762 -0.101 -0.107 -0.102 0.006 0.007 0.006 0.008 0.007 58 6.828 1.857 -0.045 1.764 1.760 1.773 -0.105 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 59 6.813 1.856 -0.041 1.757 1.759 1.760 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 60 6.815 1.855 -0.041 1.756 1.762 1.761 -0.102 -0.108 -0.102 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 6.831 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 75 6.830 1.855 -0.043 1.770 1.765 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 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 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 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.816 1.855 -0.042 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 -0.041 1.766 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 1.748 1.767 -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 6.816 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 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 1.736 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 1.736 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 11.143 0.339 0.236 1.962 1.978 1.967 1.978 1.955 0.010 0.008 0.009 0.007 0.010 0.229 0.227 0.228 14 11.131 0.311 0.254 1.959 1.972 1.963 1.973 1.951 0.010 0.009 0.011 0.009 0.010 0.229 0.237 0.233 15 11.191 0.376 0.244 1.965 1.976 1.971 1.986 1.960 0.010 0.006 0.008 0.004 0.007 0.246 0.223 0.209 16 11.135 0.331 0.242 1.958 1.981 1.968 1.974 1.967 0.009 0.007 0.010 0.008 0.010 0.211 0.228 0.233 17 11.134 0.331 0.239 1.964 1.974 1.967 1.979 1.963 0.009 0.008 0.010 0.007 0.009 0.229 0.229 0.217 18 11.120 0.311 0.251 1.955 1.977 1.966 1.976 1.966 0.009 0.008 0.010 0.009 0.010 0.212 0.231 0.230 19 11.126 0.313 0.253 1.950 1.974 1.960 1.972 1.953 0.011 0.009 0.012 0.010 0.011 0.232 0.234 0.230 20 11.141 0.324 0.245 1.972 1.975 1.972 1.977 1.959 0.008 0.008 0.009 0.007 0.009 0.227 0.234 0.215 21 11.128 0.320 0.248 1.941 1.974 1.964 1.977 1.965 0.010 0.009 0.011 0.008 0.011 0.232 0.233 0.224 22 11.130 0.017 0.448 1.978 1.977 1.984 1.975 1.978 0.005 0.005 0.003 0.005 0.006 0.253 0.241 0.254 23 11.128 0.308 0.254 1.950 1.974 1.964 1.972 1.959 0.010 0.009 0.011 0.009 0.011 0.232 0.236 0.229 24 11.189 0.389 0.241 1.965 1.986 1.969 1.982 1.963 0.009 0.005 0.006 0.004 0.010 0.227 0.211 0.222 37 11.214 0.370 0.232 1.976 1.980 1.974 1.978 1.976 0.004 0.005 0.007 0.005 0.005 0.230 0.233 0.238 38 11.179 0.356 0.227 1.974 1.978 1.973 1.979 1.975 0.006 0.006 0.007 0.005 0.006 0.234 0.225 0.229 39 11.182 0.305 0.270 1.975 1.979 1.971 1.978 1.975 0.005 0.005 0.006 0.005 0.006 0.233 0.235 0.235 40 11.191 0.370 0.221 1.974 1.978 1.972 1.977 1.974 0.006 0.006 0.008 0.006 0.006 0.236 0.226 0.231 41 11.196 0.370 0.221 1.976 1.978 1.974 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.232 0.227 0.236 42 11.187 0.378 0.214 1.974 1.979 1.974 1.979 1.973 0.006 0.005 0.007 0.005 0.007 0.232 0.223 0.230 43 11.180 0.354 0.228 1.974 1.977 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.233 0.224 0.234 44 11.208 0.404 0.202 1.977 1.980 1.975 1.979 1.973 0.006 0.006 0.008 0.006 0.006 0.232 0.227 0.228 45 11.183 0.361 0.224 1.973 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.230 0.223 0.235 46 11.187 0.354 0.228 1.975 1.979 1.974 1.979 1.972 0.006 0.005 0.007 0.006 0.006 0.232 0.231 0.233 47 11.192 0.389 0.209 1.973 1.980 1.974 1.979 1.977 0.006 0.006 0.008 0.006 0.007 0.218 0.223 0.238 48 11.200 0.324 0.263 1.977 1.974 1.972 1.982 1.975 0.006 0.005 0.007 0.005 0.004 0.241 0.236 0.229 61 11.168 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 0.228 0.232 62 11.170 0.329 0.238 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.230 0.233 63 11.168 0.329 0.238 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.227 0.233 64 11.173 0.332 0.236 1.976 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.230 0.234 65 11.170 0.331 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 11.155 0.319 0.241 1.976 1.979 1.974 1.980 1.975 0.005 0.005 0.007 0.005 0.005 0.229 0.223 0.232 67 11.174 0.337 0.234 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.006 0.005 0.006 0.232 0.230 0.229 68 11.178 0.347 0.229 1.976 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.232 0.230 0.231 69 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 0.232 0.229 0.228 70 11.179 0.339 0.235 1.976 1.980 1.973 1.979 1.976 0.006 0.005 0.006 0.005 0.006 0.231 0.232 0.231 71 11.176 0.342 0.232 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.230 0.228 72 11.172 0.345 0.228 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 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.245 1.975 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 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 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 0.006 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 0.233 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 0.372 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 0.371 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 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 0.201 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 1.947 0.464 0.037 0.182 0.255 0.173 0.107 0.060 0.112 0.131 0.097 0.054 0.130 0.146 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1461 MB siesta: ============================== Begin CG move = 70 ============================== outcoor: Atomic coordinates (fractional): 0.48173744 0.42153816 0.37751426 1 1 O 0.48245596 0.92170391 0.37406357 1 2 O 0.98693159 0.16472674 0.37617806 1 3 O 1.00279516 0.65445414 0.37704356 1 4 O 0.65085408 0.16861167 0.37601261 1 5 O 0.64147795 0.67928006 0.38120578 1 6 O 0.81854719 0.42252565 0.38035098 1 7 O 0.81896425 0.92006764 0.37605052 1 8 O 0.15002443 0.44526319 0.37444214 1 9 O 0.15220351 0.91422696 0.37863185 1 10 O 0.31402383 0.17113543 0.37536560 1 11 O 0.31762862 0.66825105 0.38610142 1 12 O 0.65043008 0.33768733 0.36910609 2 13 Zn 0.65140038 0.83894183 0.36674822 2 14 Zn 0.97672581 0.32754057 0.37209956 2 15 Zn 0.98548382 0.83669702 0.36757837 2 16 Zn 0.31973269 0.33737177 0.36568749 2 17 Zn 0.31782017 0.83089481 0.36918822 2 18 Zn 0.48292113 0.08901995 0.36570414 2 19 Zn 0.48339015 0.58860745 0.36883307 2 20 Zn 0.15204862 0.07794857 0.36734992 2 21 Zn 0.00207980 0.51754755 0.34467675 2 22 Zn 0.81698007 0.08635621 0.36574304 2 23 Zn 0.80216283 0.59084218 0.37623402 2 24 Zn 0.65048459 0.33293005 0.32426613 1 25 O 0.65464864 0.82932665 0.32317123 1 26 O 0.98734818 0.34486808 0.32544483 1 27 O 0.98214277 0.84147278 0.32463335 1 28 O 0.31858055 0.33067478 0.32313586 1 29 O 0.31683320 0.82862344 0.32519752 1 30 O 0.48522366 0.08158047 0.32213235 1 31 O 0.48085652 0.58406615 0.32435851 1 32 O 0.15023251 0.08285926 0.32291398 1 33 O 0.14113795 0.58667825 0.31788257 1 34 O 0.81790705 0.09044399 0.32243189 1 35 O 0.82632635 0.58212335 0.32542436 1 36 O 0.81167430 0.41307137 0.30903525 2 37 Zn 0.81583656 0.92174506 0.30972073 2 38 Zn 0.16202590 0.41285020 0.30734351 2 39 Zn 0.15401537 0.91435045 0.30969860 2 40 Zn 0.48561094 0.41505994 0.30972711 2 41 Zn 0.48417874 0.91184954 0.31063875 2 42 Zn 0.64961330 0.17028723 0.30894652 2 43 Zn 0.65150665 0.66207578 0.30955061 2 44 Zn 0.31719715 0.16228388 0.30903649 2 45 Zn 0.31642974 0.66538122 0.30918493 2 46 Zn 0.98657212 0.17087182 0.30955684 2 47 Zn 0.97598338 0.68696554 0.30700438 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 0.16758162 0.59571740 0.38376684 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 -7.7338 D Electric field for dipole correction = 0.000000 -0.000000 0.002138 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.4453 -117981.4749 -117981.5588 0.0368 -5.1156 Dipole moment in unit cell = -0.0000 0.0000 -8.7932 D Electric field for dipole correction = 0.000000 -0.000000 0.002430 Ry/Bohr/e siesta: 2 -117981.5984 -117981.4190 -117981.5039 0.2639 -4.9695 Dipole moment in unit cell = -0.0000 0.0000 -7.8329 D Electric field for dipole correction = 0.000000 -0.000000 0.002165 Ry/Bohr/e siesta: 3 -117981.4462 -117981.4702 -117981.5461 0.0327 -5.1074 Dipole moment in unit cell = -0.0000 0.0000 -7.8228 D Electric field for dipole correction = 0.000000 -0.000000 0.002162 Ry/Bohr/e siesta: 4 -117981.4459 -117981.4703 -117981.5527 0.0327 -5.1084 Dipole moment in unit cell = -0.0000 0.0000 -7.6555 D Electric field for dipole correction = 0.000000 -0.000000 0.002116 Ry/Bohr/e siesta: 5 -117981.4447 -117981.4612 -117981.5439 0.0200 -5.1294 Dipole moment in unit cell = -0.0000 0.0000 -7.6615 D Electric field for dipole correction = 0.000000 -0.000000 0.002118 Ry/Bohr/e siesta: 6 -117981.4446 -117981.4604 -117981.5462 0.0191 -5.1288 Dipole moment in unit cell = -0.0000 0.0000 -7.7366 D Electric field for dipole correction = 0.000000 -0.000000 0.002138 Ry/Bohr/e siesta: 7 -117981.4450 -117981.4488 -117981.5345 0.0076 -5.1202 Dipole moment in unit cell = -0.0000 0.0000 -7.7307 D Electric field for dipole correction = 0.000000 -0.000000 0.002137 Ry/Bohr/e siesta: 8 -117981.4447 -117981.4478 -117981.5318 0.0061 -5.1207 Dipole moment in unit cell = -0.0000 0.0000 -7.7507 D Electric field for dipole correction = 0.000000 -0.000000 0.002142 Ry/Bohr/e siesta: 9 -117981.4445 -117981.4453 -117981.5294 0.0044 -5.1173 Dipole moment in unit cell = -0.0000 0.0000 -7.7574 D Electric field for dipole correction = 0.000000 -0.000000 0.002144 Ry/Bohr/e siesta: 10 -117981.4440 -117981.4440 -117981.5278 0.0044 -5.1160 Dipole moment in unit cell = -0.0000 0.0000 -7.7568 D Electric field for dipole correction = 0.000000 -0.000000 0.002144 Ry/Bohr/e siesta: 11 -117981.4440 -117981.4438 -117981.5278 0.0027 -5.1157 Dipole moment in unit cell = -0.0000 0.0000 -7.7579 D Electric field for dipole correction = 0.000000 -0.000000 0.002144 Ry/Bohr/e siesta: 12 -117981.4437 -117981.4430 -117981.5270 0.0018 -5.1147 Dipole moment in unit cell = -0.0000 0.0000 -7.7563 D Electric field for dipole correction = 0.000000 -0.000000 0.002144 Ry/Bohr/e siesta: 13 -117981.4437 -117981.4430 -117981.5270 0.0013 -5.1149 Dipole moment in unit cell = -0.0000 0.0000 -7.7450 D Electric field for dipole correction = 0.000000 -0.000000 0.002141 Ry/Bohr/e siesta: 14 -117981.4438 -117981.4432 -117981.5273 0.0012 -5.1168 Dipole moment in unit cell = -0.0000 0.0000 -7.7450 D Electric field for dipole correction = 0.000000 -0.000000 0.002141 Ry/Bohr/e siesta: 15 -117981.4438 -117981.4431 -117981.5273 0.0006 -5.1168 Dipole moment in unit cell = -0.0000 0.0000 -7.7471 D Electric field for dipole correction = 0.000000 -0.000000 0.002141 Ry/Bohr/e siesta: 16 -117981.4438 -117981.4432 -117981.5273 0.0006 -5.1166 Dipole moment in unit cell = -0.0000 0.0000 -7.7466 D Electric field for dipole correction = 0.000000 -0.000000 0.002141 Ry/Bohr/e siesta: 17 -117981.4437 -117981.4433 -117981.5274 0.0005 -5.1166 Dipole moment in unit cell = -0.0000 0.0000 -7.7485 D Electric field for dipole correction = 0.000000 -0.000000 0.002142 Ry/Bohr/e siesta: E_KS(eV) = -117981.4433 siesta: Atomic forces (eV/Ang): 1 0.063158 -0.077433 0.046604 2 0.079472 -0.026132 0.054441 3 0.005373 -0.514356 0.156355 4 -0.046240 0.335037 0.068862 5 0.017372 0.117372 0.028343 6 -0.040412 -0.112329 0.011336 7 0.133899 -0.007997 -0.185122 8 0.017207 -0.137925 0.044987 9 -0.078402 -0.361361 0.125674 10 -0.078690 -0.094058 0.027846 11 0.060171 0.099273 0.038368 12 0.545699 0.392684 -0.128562 13 -0.009548 0.100127 -0.016032 14 -0.046273 -0.022819 -0.046340 15 0.166087 0.251703 0.207187 16 -0.035052 -0.073528 -0.018637 17 -0.314664 0.200206 0.055711 18 -0.001721 -0.050370 -0.033354 19 0.027768 -0.116908 -0.024097 20 0.148153 -0.092444 -0.063843 21 -0.005018 0.136747 -0.044135 22 0.233827 0.011582 -0.091547 23 0.070258 0.055166 0.024953 24 -0.085452 0.012441 0.133968 25 -0.048687 0.200777 0.113146 26 -0.053003 -0.038300 -0.000001 27 -0.021946 0.030504 -0.063149 28 0.169757 -0.057099 -0.050275 29 0.132030 -0.081627 -0.038300 30 -0.041652 -0.032931 -0.057612 31 0.056482 0.034032 -0.010095 32 0.255695 -0.017342 0.037174 33 -0.051195 -0.038958 0.036108 34 -0.203150 -0.138722 0.269593 35 0.036762 -0.164825 -0.059796 36 -0.001805 0.072155 -0.123654 37 -0.031144 -0.010984 0.024803 38 0.015441 0.102521 -0.076946 39 -0.165982 -0.087603 0.256097 40 -0.073914 0.014065 0.030284 41 -0.106470 0.058312 0.061640 42 -0.009162 0.055015 -0.014582 43 -0.010133 -0.040609 -0.052167 44 -0.047668 0.057681 0.008462 45 0.088296 0.153436 -0.027431 46 0.214589 0.026866 -0.089952 47 -0.054121 0.224342 -0.010265 48 -0.129825 -0.147274 -0.109832 49 -0.012285 0.029766 0.321565 50 0.051199 -0.025492 0.350428 51 -0.017331 -0.120770 -0.612745 52 -0.010491 -0.076686 0.429318 53 0.014253 0.035817 0.422258 54 -0.035620 -0.074210 0.539016 55 0.012976 0.108640 0.418883 56 0.102640 -0.138095 0.794462 57 0.025502 0.187139 0.626281 58 -0.199787 0.165421 -0.156543 59 -0.045670 0.057026 0.456664 60 0.028088 0.005006 0.462231 61 -0.040155 0.044014 0.118704 62 -0.052630 0.051458 -0.019733 63 0.013680 -0.017478 0.154236 64 -0.048541 0.082045 0.056972 65 0.036234 0.046983 0.102652 66 0.084942 0.099863 0.217349 67 0.076290 -0.138018 -0.152032 68 0.089329 -0.036949 -0.057716 69 0.001271 -0.110836 -0.137317 70 -0.016299 0.095671 -0.207670 71 -0.059680 -0.118395 -0.140336 72 -0.059902 0.036578 0.013619 73 0.011984 0.006719 -0.045594 74 0.014575 -0.004069 -0.006072 75 0.003367 0.009297 -0.064329 76 0.011661 0.001846 -0.036836 77 -0.010699 0.000967 -0.040035 78 -0.025266 -0.004485 -0.004223 79 -0.003847 0.016034 0.009191 80 -0.012837 -0.000869 -0.019652 81 -0.002358 0.021955 0.029409 82 0.002369 -0.003897 0.011929 83 0.011520 0.017550 0.013356 84 0.013487 -0.014916 0.005441 85 -0.000275 0.023581 0.094459 86 0.001005 0.044873 0.075848 87 0.007197 0.031483 0.109662 88 0.007322 0.046316 0.108491 89 -0.009268 0.023599 0.110065 90 -0.011484 0.040856 0.097381 91 0.008761 -0.019886 -0.109711 92 0.009429 -0.017958 -0.106329 93 -0.007461 -0.020326 -0.115913 94 -0.004006 -0.015626 -0.103853 95 -0.002566 -0.016508 -0.106631 96 -0.006297 -0.007073 -0.089505 97 -0.002280 0.024418 0.152255 98 -0.001682 0.018007 0.156099 99 0.000108 0.026565 0.157277 100 0.000107 0.020532 0.159745 101 0.002471 0.024107 0.152114 102 0.002905 0.019266 0.156559 103 0.003804 -0.016442 0.017703 104 0.003370 -0.018451 0.013922 105 -0.001176 -0.017275 0.012423 106 -0.000036 -0.018886 0.008164 107 -0.002171 -0.015166 0.018006 108 -0.002198 -0.016738 0.013661 109 0.000085 -0.172325 -0.166700 110 0.000429 -0.168939 -0.169744 111 0.001929 -0.171354 -0.168814 112 0.001296 -0.167289 -0.171339 113 -0.002927 -0.170126 -0.169320 114 -0.002571 -0.168528 -0.171556 115 -0.000664 0.067922 -0.204918 116 -0.000753 0.072194 -0.203569 117 -0.001958 0.067298 -0.201828 118 -0.002277 0.069979 -0.203255 119 0.002363 0.065115 -0.203649 120 0.001249 0.071800 -0.201168 121 -0.000173 0.067644 -0.342513 122 -0.000268 0.066053 -0.339552 123 0.000658 0.068555 -0.336480 124 0.000777 0.067018 -0.335929 125 -0.000598 0.067181 -0.349878 126 -0.000286 0.064597 -0.350557 127 -0.000023 -0.030024 -0.205222 128 -0.000034 -0.030626 -0.207497 129 0.000125 -0.030798 -0.210150 130 0.000053 -0.030956 -0.209752 131 -0.000095 -0.028795 -0.196885 132 -0.000090 -0.028932 -0.195903 133 -0.807711 -0.590051 -0.240469 ---------------------------------------- Tot -0.117746 -0.397374 -0.495408 ---------------------------------------- Max 0.807711 Res 0.148312 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.807711 constrained Stress-tensor-Voigt (kbar): -19.42 -19.42 -8.45 0.19 -0.08 -0.05 (Free)E + p*V (eV/cell) -117929.3748 Target enthalpy (eV/cell) -117981.5274 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 1.848 -0.028 1.639 1.894 1.674 -0.077 -0.140 -0.080 0.006 0.006 0.004 0.006 0.006 2 6.744 1.844 -0.026 1.644 1.883 1.659 -0.078 -0.133 -0.078 0.007 0.006 0.003 0.006 0.007 3 6.772 1.841 -0.028 1.658 1.932 1.632 -0.070 -0.141 -0.082 0.007 0.006 0.003 0.006 0.007 4 6.781 1.816 -0.024 1.736 1.792 1.724 -0.097 -0.096 -0.097 0.007 0.005 0.003 0.005 0.006 5 6.736 1.849 -0.026 1.648 1.900 1.623 -0.076 -0.136 -0.074 0.007 0.006 0.004 0.006 0.007 6 6.771 1.851 -0.031 1.638 1.910 1.664 -0.077 -0.139 -0.074 0.006 0.006 0.004 0.006 0.007 7 6.777 1.847 -0.031 1.643 1.921 1.669 -0.075 -0.144 -0.083 0.007 0.007 0.003 0.006 0.007 8 6.747 1.849 -0.028 1.654 1.894 1.638 -0.079 -0.136 -0.074 0.007 0.006 0.004 0.006 0.006 9 6.776 1.817 -0.023 1.740 1.787 1.716 -0.102 -0.093 -0.092 0.004 0.006 0.003 0.004 0.009 10 6.763 1.850 -0.029 1.678 1.900 1.631 -0.080 -0.141 -0.075 0.007 0.006 0.004 0.006 0.006 11 6.737 1.850 -0.027 1.654 1.894 1.625 -0.075 -0.136 -0.077 0.006 0.006 0.004 0.006 0.007 12 6.800 1.813 -0.018 1.718 1.774 1.750 -0.082 -0.087 -0.097 0.008 0.005 0.005 0.005 0.006 25 6.800 1.862 -0.042 1.746 1.756 1.746 -0.098 -0.108 -0.096 0.007 0.008 0.006 0.008 0.006 26 6.793 1.860 -0.040 1.739 1.756 1.751 -0.098 -0.107 -0.099 0.006 0.007 0.005 0.008 0.007 27 6.798 1.883 -0.053 1.730 1.763 1.764 -0.109 -0.112 -0.105 0.008 0.007 0.007 0.007 0.006 28 6.809 1.862 -0.044 1.757 1.748 1.758 -0.097 -0.107 -0.103 0.007 0.007 0.006 0.008 0.006 29 6.813 1.860 -0.044 1.760 1.756 1.756 -0.103 -0.108 -0.099 0.007 0.008 0.006 0.008 0.007 30 6.785 1.859 -0.039 1.749 1.735 1.746 -0.098 -0.103 -0.098 0.006 0.007 0.006 0.007 0.006 31 6.800 1.860 -0.041 1.752 1.752 1.751 -0.100 -0.108 -0.099 0.007 0.008 0.005 0.007 0.007 32 6.782 1.859 -0.038 1.746 1.746 1.733 -0.098 -0.103 -0.095 0.006 0.007 0.005 0.007 0.006 33 6.793 1.860 -0.040 1.748 1.759 1.736 -0.098 -0.108 -0.096 0.006 0.008 0.005 0.007 0.006 34 6.814 1.867 -0.049 1.738 1.834 1.719 -0.105 -0.119 -0.103 0.007 0.006 0.005 0.006 0.008 35 6.806 1.860 -0.042 1.755 1.761 1.748 -0.101 -0.109 -0.100 0.007 0.008 0.005 0.008 0.006 36 6.791 1.884 -0.052 1.751 1.773 1.720 -0.104 -0.111 -0.103 0.007 0.006 0.007 0.006 0.007 49 6.822 1.856 -0.043 1.770 1.750 1.768 -0.105 -0.103 -0.105 0.007 0.008 0.006 0.008 0.007 50 6.818 1.855 -0.041 1.768 1.751 1.763 -0.105 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 51 6.839 1.856 -0.046 1.783 1.757 1.772 -0.110 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.816 1.855 -0.041 1.769 1.748 1.763 -0.104 -0.103 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.818 1.855 -0.042 1.766 1.752 1.764 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 54 6.811 1.855 -0.040 1.763 1.751 1.757 -0.102 -0.105 -0.102 0.007 0.007 0.006 0.007 0.006 55 6.814 1.856 -0.041 1.757 1.758 1.762 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.809 1.856 -0.041 1.758 1.753 1.759 -0.101 -0.107 -0.101 0.007 0.007 0.006 0.007 0.007 57 6.811 1.856 -0.041 1.757 1.754 1.761 -0.101 -0.107 -0.102 0.006 0.007 0.006 0.008 0.007 58 6.829 1.857 -0.045 1.765 1.760 1.773 -0.105 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 59 6.814 1.856 -0.041 1.757 1.759 1.760 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 60 6.815 1.855 -0.041 1.755 1.763 1.761 -0.102 -0.108 -0.102 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 6.831 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 75 6.830 1.855 -0.043 1.770 1.765 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 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 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 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.816 1.855 -0.042 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 -0.041 1.766 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 1.748 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 6.816 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 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 1.736 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 1.736 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 11.143 0.339 0.236 1.962 1.978 1.967 1.978 1.955 0.010 0.008 0.009 0.007 0.010 0.228 0.227 0.227 14 11.130 0.311 0.254 1.959 1.972 1.963 1.973 1.951 0.010 0.009 0.011 0.009 0.010 0.229 0.237 0.232 15 11.190 0.372 0.245 1.965 1.976 1.971 1.986 1.960 0.010 0.006 0.008 0.004 0.007 0.246 0.224 0.210 16 11.134 0.330 0.242 1.958 1.980 1.968 1.974 1.967 0.009 0.007 0.010 0.008 0.010 0.211 0.229 0.233 17 11.134 0.330 0.240 1.964 1.974 1.967 1.979 1.963 0.009 0.008 0.010 0.007 0.009 0.229 0.229 0.216 18 11.119 0.311 0.251 1.955 1.977 1.966 1.976 1.966 0.009 0.008 0.010 0.009 0.010 0.212 0.231 0.229 19 11.126 0.314 0.253 1.950 1.974 1.960 1.972 1.954 0.011 0.009 0.012 0.010 0.011 0.232 0.234 0.230 20 11.141 0.325 0.245 1.972 1.975 1.972 1.977 1.959 0.008 0.008 0.009 0.007 0.009 0.227 0.234 0.215 21 11.129 0.322 0.247 1.941 1.974 1.964 1.978 1.965 0.010 0.009 0.011 0.008 0.011 0.232 0.233 0.224 22 11.134 0.020 0.449 1.978 1.977 1.983 1.975 1.978 0.005 0.005 0.003 0.005 0.006 0.253 0.241 0.255 23 11.128 0.309 0.254 1.950 1.974 1.964 1.972 1.959 0.010 0.009 0.011 0.009 0.011 0.232 0.235 0.229 24 11.191 0.389 0.242 1.966 1.986 1.969 1.982 1.963 0.009 0.005 0.006 0.004 0.009 0.228 0.212 0.223 37 11.212 0.370 0.231 1.976 1.980 1.974 1.978 1.976 0.004 0.005 0.007 0.005 0.005 0.230 0.233 0.238 38 11.179 0.355 0.227 1.974 1.978 1.973 1.979 1.975 0.006 0.006 0.007 0.005 0.006 0.235 0.225 0.229 39 11.182 0.305 0.270 1.975 1.979 1.970 1.978 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.235 0.235 40 11.191 0.370 0.221 1.974 1.978 1.972 1.977 1.974 0.006 0.006 0.008 0.006 0.006 0.235 0.226 0.231 41 11.195 0.370 0.221 1.976 1.978 1.974 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.232 0.227 0.236 42 11.188 0.379 0.213 1.974 1.979 1.974 1.979 1.973 0.006 0.005 0.007 0.005 0.007 0.232 0.222 0.230 43 11.180 0.355 0.227 1.974 1.978 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.233 0.224 0.234 44 11.209 0.404 0.202 1.977 1.980 1.975 1.979 1.973 0.006 0.006 0.008 0.006 0.006 0.232 0.227 0.228 45 11.183 0.361 0.224 1.973 1.979 1.973 1.978 1.974 0.006 0.005 0.008 0.006 0.006 0.230 0.223 0.236 46 11.187 0.355 0.227 1.974 1.979 1.974 1.979 1.972 0.006 0.005 0.007 0.006 0.006 0.232 0.231 0.233 47 11.191 0.387 0.210 1.973 1.980 1.974 1.979 1.977 0.006 0.006 0.008 0.006 0.007 0.218 0.223 0.238 48 11.200 0.322 0.265 1.977 1.974 1.972 1.982 1.975 0.006 0.005 0.007 0.005 0.004 0.241 0.237 0.230 61 11.168 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 0.228 0.232 62 11.171 0.328 0.239 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.230 0.233 63 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 0.232 0.227 0.233 64 11.173 0.332 0.236 1.976 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.230 0.234 65 11.170 0.331 0.237 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 66 11.154 0.319 0.241 1.976 1.979 1.974 1.980 1.975 0.005 0.005 0.007 0.005 0.005 0.228 0.223 0.231 67 11.173 0.337 0.234 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.006 0.005 0.006 0.232 0.230 0.229 68 11.178 0.347 0.229 1.976 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.232 0.230 0.231 69 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 0.232 0.229 0.228 70 11.179 0.339 0.235 1.976 1.980 1.973 1.979 1.976 0.006 0.005 0.006 0.005 0.006 0.231 0.232 0.231 71 11.176 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.228 72 11.173 0.345 0.228 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 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.245 1.975 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 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 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 0.006 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 0.233 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 0.372 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 0.371 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 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 0.201 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 1.953 0.467 0.036 0.182 0.255 0.173 0.108 0.060 0.114 0.131 0.097 0.055 0.129 0.145 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 23. Mean atomic displacement = 0.0270 * Maximum dynamic memory allocated = 1464 MB siesta: ============================== Begin CG move = 71 ============================== outcoor: Atomic coordinates (fractional): 0.48280765 0.42173654 0.37764241 1 1 O 0.48396253 0.92206056 0.37427411 1 2 O 0.98737425 0.15968535 0.37671466 1 3 O 1.00067250 0.65544137 0.37686884 1 4 O 0.65098174 0.16942835 0.37607326 1 5 O 0.64096124 0.67829193 0.38135192 1 6 O 0.82032333 0.42215721 0.38001117 1 7 O 0.81873537 0.91947869 0.37629654 1 8 O 0.14947489 0.44351978 0.37467703 1 9 O 0.15237368 0.91321604 0.37861083 1 10 O 0.31464501 0.17108824 0.37536699 1 11 O 0.31908609 0.67010676 0.38562255 1 12 O 0.65058250 0.33846144 0.36893622 2 13 Zn 0.65124024 0.83874281 0.36652074 2 14 Zn 0.97813030 0.32646672 0.37289143 2 15 Zn 0.98545882 0.83663354 0.36758836 2 16 Zn 0.31827256 0.33868331 0.36580180 2 17 Zn 0.31850241 0.83064753 0.36900916 2 18 Zn 0.48351788 0.08823112 0.36557425 2 19 Zn 0.48376479 0.58849332 0.36859467 2 20 Zn 0.15239301 0.07881889 0.36720398 2 21 Zn -0.00140046 0.51369787 0.34435905 2 22 Zn 0.81712704 0.08656284 0.36568310 2 23 Zn 0.80088554 0.59241511 0.37707731 2 24 Zn 0.64977188 0.33451401 0.32455917 1 25 O 0.65419226 0.82933968 0.32314636 1 26 O 0.98791911 0.34566829 0.32527092 1 27 O 0.98309916 0.84170618 0.32461313 1 28 O 0.31946671 0.33058789 0.32333194 1 29 O 0.31676435 0.82841546 0.32507663 1 30 O 0.48566737 0.08179883 0.32197092 1 31 O 0.48130079 0.58451445 0.32425657 1 32 O 0.15024109 0.08295456 0.32297602 1 33 O 0.13922709 0.58521263 0.31893465 1 34 O 0.81754405 0.09026314 0.32246239 1 35 O 0.82562777 0.58301991 0.32527528 1 36 O 0.81090187 0.41269982 0.30901420 2 37 Zn 0.81577418 0.92263019 0.30966671 2 38 Zn 0.16225904 0.41446431 0.30767786 2 39 Zn 0.15400317 0.91455752 0.30974974 2 40 Zn 0.48465862 0.41554327 0.30965592 2 41 Zn 0.48399150 0.91206349 0.31057108 2 42 Zn 0.64921410 0.17138334 0.30889926 2 43 Zn 0.65071986 0.66246866 0.30961357 2 44 Zn 0.31784458 0.16359795 0.30917818 2 45 Zn 0.31733462 0.66484156 0.30896192 2 46 Zn 0.98648172 0.17216369 0.30949604 2 47 Zn 0.97718289 0.68654926 0.30720308 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 0.16219398 0.59321928 0.38339270 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 -7.3748 D Electric field for dipole correction = 0.000000 -0.000000 0.002038 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.5283 -117981.3819 -117981.4661 0.1361 -5.1249 Dipole moment in unit cell = -0.0000 0.0000 -12.9287 D Electric field for dipole correction = 0.000000 -0.000000 0.003574 Ry/Bohr/e siesta: 2 -117987.6451 -117980.6985 -117980.7837 1.7249 -3.4342 Dipole moment in unit cell = -0.0000 0.0000 -7.7710 D Electric field for dipole correction = 0.000000 -0.000000 0.002148 Ry/Bohr/e siesta: 3 -117981.5082 -117981.3810 -117981.4057 0.1188 -5.0777 Dipole moment in unit cell = -0.0000 0.0000 -7.6636 D Electric field for dipole correction = 0.000000 -0.000000 0.002118 Ry/Bohr/e siesta: 4 -117981.4948 -117981.3828 -117981.4695 0.0754 -5.0988 Dipole moment in unit cell = -0.0000 0.0000 -7.7416 D Electric field for dipole correction = 0.000000 -0.000000 0.002140 Ry/Bohr/e siesta: 5 -117981.4990 -117981.3836 -117981.4678 0.0858 -5.0861 Dipole moment in unit cell = -0.0000 0.0000 -7.6867 D Electric field for dipole correction = 0.000000 -0.000000 0.002125 Ry/Bohr/e siesta: 6 -117981.4836 -117981.3908 -117981.4762 0.0629 -5.1014 Dipole moment in unit cell = -0.0000 0.0000 -7.7606 D Electric field for dipole correction = 0.000000 -0.000000 0.002145 Ry/Bohr/e siesta: 7 -117981.4806 -117981.3985 -117981.4825 0.0483 -5.0979 Dipole moment in unit cell = -0.0000 0.0000 -7.8497 D Electric field for dipole correction = 0.000000 -0.000000 0.002170 Ry/Bohr/e siesta: 8 -117981.4783 -117981.4017 -117981.4853 0.0438 -5.0909 Dipole moment in unit cell = -0.0000 0.0000 -8.0304 D Electric field for dipole correction = 0.000000 -0.000000 0.002220 Ry/Bohr/e siesta: 9 -117981.4831 -117981.4148 -117981.4967 0.0417 -5.0810 Dipole moment in unit cell = -0.0000 0.0000 -7.8938 D Electric field for dipole correction = 0.000000 -0.000000 0.002182 Ry/Bohr/e siesta: 10 -117981.4786 -117981.4250 -117981.5044 0.0389 -5.1008 Dipole moment in unit cell = -0.0000 0.0000 -7.8140 D Electric field for dipole correction = 0.000000 -0.000000 0.002160 Ry/Bohr/e siesta: 11 -117981.4755 -117981.4291 -117981.5094 0.0236 -5.1110 Dipole moment in unit cell = -0.0000 0.0000 -7.8034 D Electric field for dipole correction = 0.000000 -0.000000 0.002157 Ry/Bohr/e siesta: 12 -117981.4743 -117981.4312 -117981.5135 0.0130 -5.1125 Dipole moment in unit cell = -0.0000 0.0000 -7.7728 D Electric field for dipole correction = 0.000000 -0.000000 0.002148 Ry/Bohr/e siesta: 13 -117981.4718 -117981.4360 -117981.5187 0.0109 -5.1163 Dipole moment in unit cell = -0.0000 0.0000 -7.7555 D Electric field for dipole correction = 0.000000 -0.000000 0.002144 Ry/Bohr/e siesta: 14 -117981.4712 -117981.4387 -117981.5219 0.0101 -5.1181 Dipole moment in unit cell = -0.0000 0.0000 -7.7151 D Electric field for dipole correction = 0.000000 -0.000000 0.002132 Ry/Bohr/e siesta: 15 -117981.4696 -117981.4437 -117981.5269 0.0102 -5.1206 Dipole moment in unit cell = -0.0000 0.0000 -7.6984 D Electric field for dipole correction = 0.000000 -0.000000 0.002128 Ry/Bohr/e siesta: 16 -117981.4694 -117981.4477 -117981.5312 0.0112 -5.1210 Dipole moment in unit cell = -0.0000 0.0000 -7.7035 D Electric field for dipole correction = 0.000000 -0.000000 0.002129 Ry/Bohr/e siesta: 17 -117981.4691 -117981.4500 -117981.5333 0.0076 -5.1186 Dipole moment in unit cell = -0.0000 0.0000 -7.7405 D Electric field for dipole correction = 0.000000 -0.000000 0.002139 Ry/Bohr/e siesta: 18 -117981.4689 -117981.4530 -117981.5362 0.0039 -5.1117 Dipole moment in unit cell = -0.0000 0.0000 -7.7276 D Electric field for dipole correction = 0.000000 -0.000000 0.002136 Ry/Bohr/e siesta: 19 -117981.4687 -117981.4545 -117981.5370 0.0033 -5.1125 Dipole moment in unit cell = -0.0000 0.0000 -7.7255 D Electric field for dipole correction = 0.000000 -0.000000 0.002135 Ry/Bohr/e siesta: 20 -117981.4684 -117981.4561 -117981.5388 0.0034 -5.1117 Dipole moment in unit cell = -0.0000 0.0000 -7.7298 D Electric field for dipole correction = 0.000000 -0.000000 0.002137 Ry/Bohr/e siesta: 21 -117981.4685 -117981.4581 -117981.5410 0.0053 -5.1113 Dipole moment in unit cell = -0.0000 0.0000 -7.7232 D Electric field for dipole correction = 0.000000 -0.000000 0.002135 Ry/Bohr/e siesta: 22 -117981.4683 -117981.4599 -117981.5426 0.0028 -5.1122 Dipole moment in unit cell = -0.0000 0.0000 -7.7226 D Electric field for dipole correction = 0.000000 -0.000000 0.002135 Ry/Bohr/e siesta: 23 -117981.4683 -117981.4605 -117981.5434 0.0026 -5.1123 Dipole moment in unit cell = -0.0000 0.0000 -7.7211 D Electric field for dipole correction = 0.000000 -0.000000 0.002134 Ry/Bohr/e siesta: 24 -117981.4683 -117981.4606 -117981.5435 0.0021 -5.1125 Dipole moment in unit cell = -0.0000 0.0000 -7.7208 D Electric field for dipole correction = 0.000000 -0.000000 0.002134 Ry/Bohr/e siesta: 25 -117981.4682 -117981.4609 -117981.5439 0.0017 -5.1128 Dipole moment in unit cell = -0.0000 0.0000 -7.7267 D Electric field for dipole correction = 0.000000 -0.000000 0.002136 Ry/Bohr/e siesta: 26 -117981.4682 -117981.4616 -117981.5446 0.0011 -5.1126 Dipole moment in unit cell = -0.0000 0.0000 -7.7271 D Electric field for dipole correction = 0.000000 -0.000000 0.002136 Ry/Bohr/e siesta: 27 -117981.4681 -117981.4620 -117981.5449 0.0010 -5.1126 Dipole moment in unit cell = -0.0000 0.0000 -7.7266 D Electric field for dipole correction = 0.000000 -0.000000 0.002136 Ry/Bohr/e siesta: 28 -117981.4681 -117981.4645 -117981.5474 0.0008 -5.1125 Dipole moment in unit cell = -0.0000 0.0000 -7.7278 D Electric field for dipole correction = 0.000000 -0.000000 0.002136 Ry/Bohr/e siesta: 29 -117981.4681 -117981.4648 -117981.5478 0.0007 -5.1125 Dipole moment in unit cell = -0.0000 0.0000 -7.7282 D Electric field for dipole correction = 0.000000 -0.000000 0.002136 Ry/Bohr/e siesta: 30 -117981.4682 -117981.4652 -117981.5482 0.0007 -5.1127 Dipole moment in unit cell = -0.0000 0.0000 -7.7273 D Electric field for dipole correction = 0.000000 -0.000000 0.002136 Ry/Bohr/e siesta: 31 -117981.4681 -117981.4653 -117981.5482 0.0007 -5.1130 Dipole moment in unit cell = -0.0000 0.0000 -7.7265 D Electric field for dipole correction = 0.000000 -0.000000 0.002136 Ry/Bohr/e siesta: 32 -117981.4681 -117981.4657 -117981.5487 0.0006 -5.1132 Dipole moment in unit cell = -0.0000 0.0000 -7.7273 D Electric field for dipole correction = 0.000000 -0.000000 0.002136 Ry/Bohr/e siesta: 33 -117981.4681 -117981.4665 -117981.5495 0.0003 -5.1132 Dipole moment in unit cell = -0.0000 0.0000 -7.7272 D Electric field for dipole correction = 0.000000 -0.000000 0.002136 Ry/Bohr/e siesta: E_KS(eV) = -117981.4667 siesta: Atomic forces (eV/Ang): 1 -0.141413 -0.102027 0.025122 2 -0.136768 -0.145963 0.024116 3 -0.173366 0.584114 0.163432 4 -0.191954 0.129309 0.078642 5 0.031096 0.043234 -0.027289 6 -0.241437 0.271956 0.038974 7 0.053320 0.250344 -0.164149 8 0.003102 -0.093874 -0.049787 9 -0.180911 -0.586173 0.138332 10 -0.014917 0.137295 -0.044457 11 0.098207 0.199699 -0.008704 12 -1.040547 -0.741312 -0.171187 13 0.016256 -0.057513 -0.004159 14 0.055917 -0.119061 -0.053665 15 0.266294 -0.425613 0.329325 16 -0.066252 0.028499 -0.046247 17 0.074011 -0.142017 0.105003 18 -0.018033 0.097660 -0.054371 19 -0.004612 0.169993 0.049949 20 -0.055480 -0.096544 -0.116916 21 0.219525 -0.374525 -0.018598 22 -0.373911 0.307008 0.250272 23 -0.136771 -0.120670 0.071302 24 0.237255 -0.247337 0.098913 25 -0.029412 0.071970 -0.017695 26 0.006668 0.042863 -0.008992 27 -0.105036 -0.200665 -0.018966 28 -0.007764 -0.040903 -0.050576 29 -0.048005 0.054906 -0.058626 30 -0.010826 -0.051533 -0.088800 31 0.030642 0.027053 0.044917 32 0.161840 -0.081808 0.070978 33 -0.035497 0.071289 -0.025921 34 0.312672 0.219709 0.135073 35 0.072538 0.012577 -0.093072 36 0.006465 0.011596 -0.160220 37 -0.091521 0.134125 -0.019438 38 0.054468 -0.152557 -0.030708 39 0.006568 -0.365562 -0.110091 40 -0.035792 0.045195 -0.020424 41 0.055652 0.104769 0.063994 42 0.004248 0.017173 -0.024074 43 0.078186 -0.152049 0.005961 44 0.151339 -0.015344 -0.077928 45 -0.063229 -0.128253 -0.094625 46 -0.146407 -0.033649 0.057508 47 -0.050633 -0.081761 0.039450 48 -0.225737 -0.118640 -0.207897 49 -0.020243 0.008920 0.327032 50 0.048642 -0.016723 0.344272 51 0.011953 -0.098100 -0.417906 52 -0.006314 -0.078109 0.431527 53 0.009333 0.039061 0.421087 54 -0.036775 -0.079380 0.519445 55 0.017996 0.130875 0.431051 56 0.081025 -0.132034 0.779073 57 0.016082 0.194468 0.634422 58 -0.154503 0.158827 -0.069021 59 -0.040225 0.069313 0.483328 60 -0.000208 -0.021852 0.490302 61 -0.037064 0.038869 0.111594 62 -0.055700 0.063579 0.003457 63 -0.002331 -0.018952 0.156262 64 -0.009454 0.079602 0.036532 65 0.049273 0.042845 0.111476 66 0.053082 0.082039 0.169471 67 0.056076 -0.148059 -0.155455 68 0.081827 -0.001697 -0.062992 69 0.010677 -0.100331 -0.135947 70 -0.012805 0.089855 -0.196252 71 -0.053841 -0.112853 -0.162015 72 -0.057902 0.024499 0.013366 73 0.011269 0.008153 -0.040537 74 0.015070 -0.005042 -0.005907 75 0.005398 0.008938 -0.062705 76 0.006267 0.002841 -0.028907 77 -0.012170 0.001101 -0.040313 78 -0.020169 -0.001242 -0.001516 79 -0.002342 0.018355 0.008157 80 -0.012146 -0.006753 -0.011528 81 -0.002467 0.021749 0.031018 82 0.001770 -0.003605 0.011891 83 0.009869 0.018052 0.017279 84 0.013041 -0.013157 0.004302 85 0.000938 0.023759 0.092569 86 -0.000054 0.045166 0.076065 87 0.006857 0.032082 0.111017 88 0.006017 0.045382 0.100245 89 -0.009994 0.023312 0.107516 90 -0.009109 0.042285 0.098700 91 0.009362 -0.021146 -0.109288 92 0.007075 -0.016523 -0.106789 93 -0.006618 -0.019711 -0.116489 94 -0.004240 -0.016936 -0.104956 95 -0.003951 -0.018680 -0.108689 96 -0.003603 -0.006033 -0.090672 97 -0.002104 0.024196 0.152076 98 -0.001394 0.018267 0.156965 99 -0.000131 0.026483 0.157412 100 0.000308 0.020416 0.159814 101 0.002650 0.024174 0.152591 102 0.002466 0.019000 0.157083 103 0.003648 -0.016526 0.017852 104 0.003377 -0.018344 0.014018 105 -0.000963 -0.016892 0.012755 106 -0.000416 -0.019118 0.008749 107 -0.002178 -0.014939 0.017922 108 -0.001804 -0.017091 0.014330 109 -0.000120 -0.172049 -0.166719 110 0.000474 -0.168965 -0.170269 111 0.001951 -0.171003 -0.168780 112 0.001034 -0.167396 -0.171555 113 -0.002839 -0.170017 -0.169572 114 -0.002402 -0.168480 -0.171595 115 -0.000579 0.067924 -0.204922 116 -0.000899 0.072103 -0.203543 117 -0.001905 0.067276 -0.201983 118 -0.002130 0.070006 -0.203240 119 0.002179 0.064965 -0.203509 120 0.001183 0.071813 -0.201619 121 -0.000138 0.067697 -0.342375 122 -0.000277 0.066025 -0.339367 123 0.000638 0.068593 -0.336372 124 0.000723 0.067002 -0.335754 125 -0.000604 0.067208 -0.349785 126 -0.000229 0.064610 -0.350381 127 -0.000020 -0.030037 -0.205395 128 -0.000020 -0.030661 -0.207655 129 0.000125 -0.030818 -0.210327 130 0.000038 -0.030999 -0.209897 131 -0.000094 -0.028818 -0.197064 132 -0.000081 -0.028967 -0.196062 133 1.164277 0.734813 -0.081430 ---------------------------------------- Tot -0.511547 -0.884559 -0.559343 ---------------------------------------- Max 1.164277 Res 0.172072 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.164277 constrained Stress-tensor-Voigt (kbar): -19.06 -18.94 -8.47 0.78 -0.31 0.05 (Free)E + p*V (eV/cell) -117930.2949 Target enthalpy (eV/cell) -117981.5497 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 1.848 -0.028 1.634 1.896 1.675 -0.076 -0.140 -0.080 0.006 0.006 0.004 0.006 0.006 2 6.744 1.845 -0.026 1.642 1.884 1.658 -0.077 -0.133 -0.078 0.007 0.006 0.003 0.006 0.007 3 6.771 1.843 -0.029 1.660 1.933 1.627 -0.073 -0.141 -0.078 0.007 0.006 0.003 0.006 0.007 4 6.788 1.817 -0.025 1.735 1.796 1.730 -0.097 -0.096 -0.099 0.008 0.005 0.003 0.005 0.006 5 6.732 1.850 -0.026 1.643 1.897 1.624 -0.076 -0.135 -0.074 0.007 0.006 0.004 0.006 0.006 6 6.774 1.850 -0.031 1.642 1.909 1.662 -0.078 -0.138 -0.072 0.007 0.006 0.004 0.006 0.007 7 6.778 1.847 -0.031 1.646 1.920 1.670 -0.077 -0.144 -0.083 0.007 0.006 0.003 0.006 0.007 8 6.741 1.850 -0.027 1.654 1.890 1.633 -0.079 -0.135 -0.073 0.006 0.006 0.004 0.006 0.006 9 6.791 1.818 -0.026 1.751 1.794 1.720 -0.106 -0.095 -0.093 0.004 0.006 0.003 0.005 0.009 10 6.755 1.851 -0.029 1.680 1.891 1.626 -0.081 -0.139 -0.074 0.007 0.006 0.004 0.006 0.006 11 6.734 1.850 -0.026 1.652 1.893 1.624 -0.075 -0.135 -0.076 0.006 0.006 0.004 0.006 0.007 12 6.758 1.805 -0.011 1.695 1.786 1.704 -0.074 -0.091 -0.083 0.008 0.005 0.005 0.005 0.005 25 6.801 1.862 -0.043 1.750 1.754 1.746 -0.099 -0.108 -0.096 0.007 0.008 0.006 0.008 0.006 26 6.795 1.860 -0.041 1.740 1.756 1.753 -0.098 -0.107 -0.100 0.006 0.007 0.005 0.008 0.007 27 6.804 1.884 -0.055 1.730 1.771 1.766 -0.109 -0.113 -0.106 0.009 0.007 0.007 0.007 0.006 28 6.808 1.862 -0.044 1.758 1.747 1.757 -0.097 -0.107 -0.103 0.007 0.007 0.006 0.008 0.006 29 6.815 1.860 -0.044 1.759 1.758 1.759 -0.103 -0.109 -0.100 0.007 0.008 0.006 0.008 0.007 30 6.785 1.859 -0.039 1.749 1.736 1.746 -0.098 -0.103 -0.098 0.006 0.007 0.006 0.007 0.006 31 6.801 1.860 -0.042 1.751 1.754 1.752 -0.100 -0.109 -0.100 0.007 0.008 0.005 0.007 0.007 32 6.787 1.859 -0.039 1.750 1.750 1.733 -0.099 -0.104 -0.095 0.006 0.007 0.005 0.007 0.006 33 6.791 1.860 -0.040 1.747 1.756 1.738 -0.098 -0.108 -0.096 0.006 0.007 0.005 0.007 0.006 34 6.815 1.870 -0.050 1.738 1.829 1.724 -0.104 -0.118 -0.105 0.007 0.006 0.005 0.006 0.008 35 6.805 1.860 -0.042 1.752 1.761 1.751 -0.100 -0.109 -0.100 0.006 0.008 0.005 0.008 0.006 36 6.790 1.883 -0.052 1.747 1.778 1.719 -0.104 -0.112 -0.102 0.007 0.006 0.007 0.006 0.007 49 6.823 1.856 -0.043 1.771 1.750 1.768 -0.105 -0.102 -0.105 0.007 0.008 0.006 0.008 0.007 50 6.819 1.855 -0.042 1.769 1.751 1.763 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.836 1.856 -0.045 1.780 1.757 1.771 -0.109 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.816 1.855 -0.041 1.769 1.748 1.762 -0.104 -0.103 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.818 1.855 -0.042 1.767 1.752 1.765 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 54 6.811 1.855 -0.040 1.763 1.751 1.757 -0.102 -0.105 -0.102 0.007 0.007 0.006 0.007 0.006 55 6.815 1.856 -0.041 1.758 1.758 1.763 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.809 1.856 -0.041 1.757 1.754 1.758 -0.101 -0.107 -0.101 0.007 0.007 0.006 0.007 0.007 57 6.811 1.856 -0.041 1.758 1.753 1.762 -0.101 -0.107 -0.102 0.006 0.007 0.006 0.008 0.007 58 6.828 1.857 -0.045 1.765 1.760 1.772 -0.105 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 59 6.813 1.856 -0.041 1.757 1.759 1.760 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 60 6.816 1.855 -0.041 1.758 1.760 1.763 -0.103 -0.108 -0.102 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 6.831 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 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 6.830 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 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 1.748 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 1.748 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.041 1.766 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 1.748 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 1.766 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 1.748 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 1.736 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 1.736 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 0.335 0.237 1.963 1.978 1.967 1.978 1.954 0.010 0.008 0.009 0.007 0.010 0.228 0.228 0.227 14 11.132 0.310 0.254 1.959 1.972 1.963 1.973 1.952 0.010 0.009 0.011 0.010 0.010 0.229 0.238 0.233 15 11.196 0.385 0.239 1.967 1.977 1.972 1.987 1.962 0.010 0.006 0.007 0.004 0.008 0.246 0.219 0.209 16 11.130 0.325 0.244 1.958 1.980 1.967 1.974 1.966 0.009 0.007 0.010 0.008 0.010 0.210 0.229 0.233 17 11.134 0.331 0.238 1.966 1.975 1.967 1.979 1.963 0.009 0.008 0.009 0.006 0.009 0.228 0.228 0.216 18 11.120 0.310 0.252 1.955 1.976 1.965 1.975 1.964 0.010 0.008 0.010 0.009 0.010 0.216 0.232 0.228 19 11.126 0.315 0.252 1.950 1.973 1.960 1.973 1.953 0.011 0.010 0.012 0.010 0.012 0.232 0.234 0.230 20 11.142 0.321 0.248 1.972 1.974 1.972 1.977 1.958 0.008 0.008 0.010 0.007 0.009 0.227 0.235 0.218 21 11.129 0.319 0.249 1.941 1.974 1.963 1.976 1.964 0.010 0.009 0.011 0.009 0.011 0.233 0.234 0.226 22 11.122 0.003 0.456 1.978 1.977 1.984 1.976 1.978 0.005 0.005 0.003 0.005 0.006 0.252 0.239 0.256 23 11.129 0.308 0.254 1.951 1.974 1.964 1.971 1.959 0.010 0.009 0.011 0.009 0.011 0.232 0.236 0.229 24 11.186 0.390 0.242 1.965 1.986 1.968 1.982 1.963 0.009 0.005 0.006 0.004 0.010 0.226 0.210 0.221 37 11.215 0.369 0.234 1.977 1.980 1.974 1.977 1.976 0.004 0.005 0.007 0.005 0.005 0.231 0.233 0.238 38 11.179 0.358 0.225 1.974 1.978 1.972 1.979 1.975 0.006 0.006 0.007 0.005 0.006 0.234 0.225 0.228 39 11.185 0.307 0.270 1.975 1.980 1.971 1.978 1.975 0.005 0.005 0.006 0.005 0.005 0.233 0.236 0.235 40 11.189 0.367 0.222 1.974 1.978 1.972 1.977 1.974 0.006 0.006 0.008 0.006 0.006 0.236 0.226 0.231 41 11.193 0.365 0.223 1.976 1.978 1.974 1.978 1.974 0.005 0.005 0.007 0.005 0.006 0.232 0.227 0.236 42 11.187 0.377 0.214 1.974 1.979 1.974 1.979 1.974 0.006 0.005 0.007 0.005 0.007 0.232 0.223 0.230 43 11.184 0.360 0.225 1.974 1.978 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.232 0.224 0.234 44 11.204 0.396 0.206 1.977 1.979 1.975 1.979 1.973 0.006 0.006 0.008 0.006 0.006 0.232 0.227 0.228 45 11.183 0.362 0.223 1.973 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.230 0.223 0.235 46 11.191 0.362 0.223 1.975 1.979 1.974 1.979 1.973 0.006 0.005 0.007 0.006 0.006 0.233 0.231 0.231 47 11.194 0.392 0.207 1.973 1.980 1.974 1.979 1.977 0.006 0.006 0.008 0.006 0.007 0.218 0.224 0.238 48 11.199 0.326 0.261 1.977 1.975 1.973 1.982 1.975 0.006 0.005 0.007 0.005 0.004 0.241 0.235 0.229 61 11.168 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 0.228 0.232 62 11.170 0.329 0.238 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.230 0.229 0.233 63 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 0.232 0.227 0.233 64 11.173 0.332 0.237 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.230 0.234 65 11.169 0.331 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 11.156 0.321 0.241 1.976 1.979 1.974 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.229 0.224 0.232 67 11.174 0.339 0.234 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.006 0.005 0.006 0.232 0.230 0.229 68 11.177 0.346 0.229 1.976 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.230 0.231 69 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 0.232 0.229 0.228 70 11.178 0.339 0.234 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.232 0.231 71 11.176 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.231 0.228 72 11.173 0.345 0.228 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 0.006 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 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 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 0.006 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 0.233 0.231 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 0.371 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 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 0.201 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 1.980 0.493 0.034 0.179 0.257 0.174 0.108 0.058 0.124 0.134 0.098 0.054 0.125 0.141 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1467 MB siesta: ============================== Begin CG move = 72 ============================== outcoor: Atomic coordinates (fractional): 0.48237495 0.42165633 0.37759059 1 1 O 0.48335340 0.92191636 0.37418899 1 2 O 0.98719528 0.16172364 0.37649771 1 3 O 1.00153072 0.65504222 0.37693948 1 4 O 0.65093012 0.16909816 0.37604874 1 5 O 0.64117015 0.67869144 0.38129283 1 6 O 0.81960522 0.42230617 0.38014856 1 7 O 0.81882791 0.91971681 0.37619707 1 8 O 0.14969708 0.44422466 0.37458206 1 9 O 0.15230488 0.91362477 0.37861933 1 10 O 0.31439386 0.17110732 0.37536643 1 11 O 0.31849682 0.66935647 0.38581616 1 12 O 0.65052087 0.33814846 0.36900490 2 13 Zn 0.65130499 0.83882328 0.36661272 2 14 Zn 0.97756245 0.32690089 0.37257127 2 15 Zn 0.98546892 0.83665921 0.36758432 2 16 Zn 0.31886291 0.33815304 0.36575558 2 17 Zn 0.31822657 0.83074751 0.36908155 2 18 Zn 0.48327661 0.08855005 0.36562677 2 19 Zn 0.48361331 0.58853946 0.36869106 2 20 Zn 0.15225377 0.07846701 0.36726298 2 21 Zn 0.00000665 0.51525434 0.34448750 2 22 Zn 0.81706762 0.08647929 0.36570733 2 23 Zn 0.80140196 0.59177916 0.37673636 2 24 Zn 0.65006004 0.33387359 0.32444069 1 25 O 0.65437678 0.82933441 0.32315642 1 26 O 0.98768828 0.34534476 0.32534123 1 27 O 0.98271248 0.84161182 0.32462130 1 28 O 0.31910843 0.33062302 0.32325266 1 29 O 0.31679219 0.82849955 0.32512551 1 30 O 0.48548797 0.08171054 0.32203619 1 31 O 0.48112116 0.58433320 0.32429778 1 32 O 0.15023762 0.08291603 0.32295094 1 33 O 0.13999967 0.58580520 0.31850928 1 34 O 0.81769082 0.09033626 0.32245006 1 35 O 0.82591021 0.58265742 0.32533556 1 36 O 0.81121417 0.41285004 0.30902271 2 37 Zn 0.81579940 0.92227232 0.30968855 2 38 Zn 0.16216478 0.41381171 0.30754268 2 39 Zn 0.15400810 0.91447380 0.30972906 2 40 Zn 0.48504365 0.41534785 0.30968470 2 41 Zn 0.48406721 0.91197698 0.31059844 2 42 Zn 0.64937550 0.17094017 0.30891837 2 43 Zn 0.65103797 0.66230982 0.30958812 2 44 Zn 0.31758282 0.16306665 0.30912089 2 45 Zn 0.31696877 0.66505976 0.30905209 2 46 Zn 0.98651827 0.17164137 0.30952062 2 47 Zn 0.97669792 0.68671757 0.30712274 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 0.16437227 0.59422930 0.38354397 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 -7.7375 D Electric field for dipole correction = 0.000000 -0.000000 0.002139 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.5053 -117981.5175 -117981.6005 0.0315 -5.1154 Dipole moment in unit cell = -0.0000 0.0000 -9.4268 D Electric field for dipole correction = 0.000000 -0.000000 0.002606 Ry/Bohr/e siesta: 2 -117983.0098 -117981.3853 -117981.4712 1.3708 -4.4716 Dipole moment in unit cell = -0.0000 0.0000 -7.8060 D Electric field for dipole correction = 0.000000 -0.000000 0.002158 Ry/Bohr/e siesta: 3 -117981.5031 -117981.5157 -117981.5732 0.0289 -5.1102 Dipole moment in unit cell = -0.0000 0.0000 -7.8205 D Electric field for dipole correction = 0.000000 -0.000000 0.002162 Ry/Bohr/e siesta: 4 -117981.5036 -117981.5149 -117981.5977 0.0276 -5.1090 Dipole moment in unit cell = -0.0000 0.0000 -7.7586 D Electric field for dipole correction = 0.000000 -0.000000 0.002144 Ry/Bohr/e siesta: 5 -117981.5013 -117981.5147 -117981.5966 0.0259 -5.1161 Dipole moment in unit cell = -0.0000 0.0000 -7.7459 D Electric field for dipole correction = 0.000000 -0.000000 0.002141 Ry/Bohr/e siesta: 6 -117981.5013 -117981.5130 -117981.5964 0.0222 -5.1177 Dipole moment in unit cell = -0.0000 0.0000 -7.7536 D Electric field for dipole correction = 0.000000 -0.000000 0.002143 Ry/Bohr/e siesta: 7 -117981.5004 -117981.5104 -117981.5935 0.0175 -5.1146 Dipole moment in unit cell = -0.0000 0.0000 -7.7359 D Electric field for dipole correction = 0.000000 -0.000000 0.002138 Ry/Bohr/e siesta: 8 -117981.5006 -117981.5077 -117981.5907 0.0129 -5.1156 Dipole moment in unit cell = -0.0000 0.0000 -7.6793 D Electric field for dipole correction = 0.000000 -0.000000 0.002123 Ry/Bohr/e siesta: 9 -117981.5004 -117981.5027 -117981.5858 0.0071 -5.1185 Dipole moment in unit cell = -0.0000 0.0000 -7.6873 D Electric field for dipole correction = 0.000000 -0.000000 0.002125 Ry/Bohr/e siesta: 10 -117981.5001 -117981.5023 -117981.5864 0.0077 -5.1174 Dipole moment in unit cell = -0.0000 0.0000 -7.7248 D Electric field for dipole correction = 0.000000 -0.000000 0.002135 Ry/Bohr/e siesta: 11 -117981.5003 -117981.4993 -117981.5833 0.0056 -5.1129 Dipole moment in unit cell = -0.0000 0.0000 -7.7403 D Electric field for dipole correction = 0.000000 -0.000000 0.002139 Ry/Bohr/e siesta: 12 -117981.5001 -117981.4987 -117981.5821 0.0033 -5.1117 Dipole moment in unit cell = -0.0000 0.0000 -7.7412 D Electric field for dipole correction = 0.000000 -0.000000 0.002140 Ry/Bohr/e siesta: 13 -117981.4997 -117981.4980 -117981.5812 0.0038 -5.1123 Dipole moment in unit cell = -0.0000 0.0000 -7.7355 D Electric field for dipole correction = 0.000000 -0.000000 0.002138 Ry/Bohr/e siesta: 14 -117981.4995 -117981.4981 -117981.5814 0.0014 -5.1136 Dipole moment in unit cell = -0.0000 0.0000 -7.7413 D Electric field for dipole correction = 0.000000 -0.000000 0.002140 Ry/Bohr/e siesta: 15 -117981.4994 -117981.4979 -117981.5814 0.0013 -5.1132 Dipole moment in unit cell = -0.0000 0.0000 -7.7329 D Electric field for dipole correction = 0.000000 -0.000000 0.002137 Ry/Bohr/e siesta: 16 -117981.4993 -117981.4983 -117981.5817 0.0015 -5.1151 Dipole moment in unit cell = -0.0000 0.0000 -7.7364 D Electric field for dipole correction = 0.000000 -0.000000 0.002138 Ry/Bohr/e siesta: 17 -117981.4994 -117981.4983 -117981.5819 0.0011 -5.1147 Dipole moment in unit cell = -0.0000 0.0000 -7.7379 D Electric field for dipole correction = 0.000000 -0.000000 0.002139 Ry/Bohr/e siesta: 18 -117981.4994 -117981.4985 -117981.5820 0.0006 -5.1150 Dipole moment in unit cell = -0.0000 0.0000 -7.7366 D Electric field for dipole correction = 0.000000 -0.000000 0.002138 Ry/Bohr/e siesta: 19 -117981.4993 -117981.4985 -117981.5820 0.0006 -5.1152 Dipole moment in unit cell = -0.0000 0.0000 -7.7399 D Electric field for dipole correction = 0.000000 -0.000000 0.002139 Ry/Bohr/e siesta: 20 -117981.4993 -117981.4986 -117981.5821 0.0005 -5.1146 Dipole moment in unit cell = -0.0000 0.0000 -7.7392 D Electric field for dipole correction = 0.000000 -0.000000 0.002139 Ry/Bohr/e siesta: E_KS(eV) = -117981.4987 siesta: Atomic forces (eV/Ang): 1 -0.057550 -0.095419 0.033324 2 -0.050357 -0.098298 0.035336 3 -0.092490 0.148971 0.154244 4 -0.123202 0.205364 0.075272 5 0.024844 0.073023 -0.005011 6 -0.152155 0.117900 0.026544 7 0.082667 0.147349 -0.171858 8 0.009772 -0.110400 -0.012452 9 -0.140371 -0.493992 0.127630 10 -0.041622 0.048836 -0.017252 11 0.084257 0.160600 0.009732 12 -0.497995 -0.324373 -0.159983 13 0.005913 0.009314 -0.012511 14 0.013820 -0.080944 -0.053965 15 0.215102 -0.159738 0.208901 16 -0.053225 -0.013191 -0.035063 17 -0.089533 -0.001939 0.085858 18 -0.007139 0.032828 -0.036947 19 0.011957 0.043745 0.019453 20 0.025347 -0.091179 -0.100848 21 0.121008 -0.181046 -0.034816 22 -0.123198 0.078443 0.130868 23 -0.052258 -0.049262 0.052938 24 0.101193 -0.147641 0.027775 25 -0.038278 0.121916 0.033960 26 -0.017004 0.009516 -0.005224 27 -0.071231 -0.095032 -0.029999 28 0.064489 -0.046158 -0.049684 29 0.023210 -0.000920 -0.050895 30 -0.023138 -0.043509 -0.075309 31 0.040634 0.029829 0.021867 32 0.201422 -0.055374 0.056830 33 -0.041579 0.026897 -0.001863 34 0.112506 0.080945 0.160581 35 0.058361 -0.060420 -0.080616 36 0.004582 0.033391 -0.143512 37 -0.078455 0.073031 -0.002027 38 0.037970 -0.049544 -0.049696 39 -0.069685 -0.269868 0.030499 40 -0.050675 0.031669 -0.000533 41 -0.013850 0.097268 0.060597 42 -0.006879 0.037241 -0.011400 43 0.052536 -0.107191 -0.015836 44 0.069253 0.010937 -0.044053 45 0.001138 -0.038719 -0.070043 46 -0.003813 -0.020689 0.005366 47 -0.053734 0.037167 0.018841 48 -0.205030 -0.119775 -0.171356 49 -0.017194 0.017651 0.324480 50 0.049690 -0.020217 0.346769 51 -0.000074 -0.107925 -0.495313 52 -0.008072 -0.077432 0.430797 53 0.011600 0.037666 0.421535 54 -0.036314 -0.077237 0.527473 55 0.015718 0.121698 0.426047 56 0.089818 -0.134534 0.785602 57 0.020053 0.191289 0.630965 58 -0.172985 0.161611 -0.104126 59 -0.042344 0.064223 0.472669 60 0.011269 -0.010753 0.479324 61 -0.038292 0.041016 0.114318 62 -0.054315 0.058551 -0.005998 63 0.004197 -0.018394 0.155291 64 -0.025291 0.080503 0.044708 65 0.043953 0.044528 0.107882 66 0.065912 0.089099 0.188694 67 0.064155 -0.143745 -0.154257 68 0.084825 -0.016038 -0.060954 69 0.007074 -0.104304 -0.136063 70 -0.014196 0.091932 -0.200824 71 -0.056070 -0.114946 -0.153343 72 -0.058709 0.029318 0.013272 73 0.011533 0.007600 -0.042390 74 0.014863 -0.004652 -0.005866 75 0.004567 0.009167 -0.063143 76 0.008418 0.002431 -0.031955 77 -0.011584 0.001109 -0.039944 78 -0.022179 -0.002532 -0.002573 79 -0.002976 0.017382 0.008724 80 -0.012456 -0.004429 -0.014602 81 -0.002359 0.021781 0.030472 82 0.002053 -0.003725 0.012039 83 0.010457 0.017839 0.015817 84 0.013230 -0.013863 0.004881 85 0.000428 0.023703 0.093235 86 0.000351 0.045025 0.075932 87 0.007001 0.031853 0.110348 88 0.006530 0.045740 0.103445 89 -0.009682 0.023425 0.108436 90 -0.010029 0.041686 0.098132 91 0.009091 -0.020628 -0.109523 92 0.008007 -0.017106 -0.106720 93 -0.006943 -0.019943 -0.116305 94 -0.004135 -0.016429 -0.104606 95 -0.003383 -0.017819 -0.107940 96 -0.004672 -0.006463 -0.090310 97 -0.002184 0.024311 0.152212 98 -0.001524 0.018155 0.156674 99 -0.000039 0.026535 0.157405 100 0.000239 0.020453 0.159826 101 0.002580 0.024164 0.152446 102 0.002643 0.019110 0.156912 103 0.003712 -0.016517 0.017850 104 0.003383 -0.018415 0.014041 105 -0.001043 -0.017060 0.012672 106 -0.000301 -0.019049 0.008579 107 -0.002174 -0.015033 0.018029 108 -0.001965 -0.016979 0.014131 109 -0.000039 -0.172157 -0.166701 110 0.000457 -0.168935 -0.170055 111 0.001938 -0.171144 -0.168786 112 0.001137 -0.167334 -0.171467 113 -0.002871 -0.170061 -0.169453 114 -0.002467 -0.168478 -0.171557 115 -0.000614 0.067929 -0.204901 116 -0.000845 0.072169 -0.203527 117 -0.001924 0.067295 -0.201905 118 -0.002186 0.070023 -0.203220 119 0.002252 0.065036 -0.203550 120 0.001209 0.071837 -0.201415 121 -0.000159 0.067690 -0.342323 122 -0.000258 0.066042 -0.339346 123 0.000641 0.068592 -0.336322 124 0.000746 0.067017 -0.335729 125 -0.000597 0.067202 -0.349714 126 -0.000248 0.064609 -0.350349 127 -0.000021 -0.030044 -0.205446 128 -0.000024 -0.030663 -0.207708 129 0.000125 -0.030823 -0.210377 130 0.000043 -0.030999 -0.209956 131 -0.000095 -0.028822 -0.197113 132 -0.000085 -0.028969 -0.196115 133 0.466356 0.251917 -0.134695 ---------------------------------------- Tot -0.376129 -0.835125 -0.712750 ---------------------------------------- Max 0.785602 Res 0.133638 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.497995 constrained Stress-tensor-Voigt (kbar): -19.17 -19.12 -8.45 0.57 -0.22 0.01 (Free)E + p*V (eV/cell) -117930.0235 Target enthalpy (eV/cell) -117981.5822 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 1.848 -0.028 1.636 1.895 1.675 -0.076 -0.140 -0.080 0.006 0.006 0.004 0.006 0.006 2 6.744 1.844 -0.026 1.643 1.883 1.658 -0.077 -0.133 -0.078 0.007 0.006 0.003 0.006 0.007 3 6.772 1.842 -0.028 1.659 1.933 1.629 -0.072 -0.141 -0.080 0.007 0.006 0.003 0.006 0.007 4 6.785 1.816 -0.024 1.735 1.795 1.728 -0.097 -0.096 -0.098 0.008 0.005 0.003 0.005 0.006 5 6.733 1.849 -0.026 1.645 1.898 1.624 -0.076 -0.135 -0.074 0.007 0.006 0.004 0.006 0.006 6 6.773 1.850 -0.031 1.641 1.910 1.663 -0.078 -0.138 -0.073 0.007 0.006 0.004 0.006 0.007 7 6.778 1.847 -0.031 1.645 1.921 1.669 -0.076 -0.144 -0.083 0.007 0.006 0.003 0.006 0.007 8 6.744 1.850 -0.027 1.654 1.892 1.635 -0.079 -0.136 -0.074 0.007 0.006 0.004 0.006 0.006 9 6.785 1.818 -0.025 1.747 1.791 1.719 -0.104 -0.095 -0.092 0.004 0.006 0.003 0.005 0.009 10 6.758 1.851 -0.029 1.679 1.895 1.628 -0.080 -0.140 -0.074 0.007 0.006 0.004 0.006 0.006 11 6.735 1.850 -0.027 1.653 1.893 1.624 -0.075 -0.135 -0.076 0.006 0.006 0.004 0.006 0.007 12 6.774 1.807 -0.014 1.704 1.781 1.722 -0.077 -0.089 -0.088 0.008 0.005 0.005 0.005 0.006 25 6.800 1.862 -0.043 1.748 1.755 1.746 -0.098 -0.108 -0.096 0.007 0.008 0.006 0.008 0.006 26 6.794 1.860 -0.041 1.740 1.756 1.752 -0.098 -0.107 -0.100 0.006 0.007 0.005 0.008 0.007 27 6.802 1.884 -0.054 1.730 1.768 1.765 -0.109 -0.113 -0.105 0.008 0.007 0.007 0.007 0.006 28 6.808 1.862 -0.044 1.758 1.747 1.757 -0.097 -0.107 -0.103 0.007 0.007 0.006 0.008 0.006 29 6.814 1.860 -0.044 1.759 1.757 1.758 -0.103 -0.108 -0.100 0.007 0.008 0.006 0.008 0.007 30 6.785 1.859 -0.039 1.749 1.736 1.746 -0.098 -0.103 -0.098 0.006 0.007 0.006 0.007 0.006 31 6.800 1.860 -0.041 1.752 1.754 1.751 -0.100 -0.109 -0.099 0.007 0.008 0.005 0.007 0.007 32 6.785 1.859 -0.039 1.749 1.749 1.733 -0.099 -0.104 -0.095 0.006 0.007 0.005 0.007 0.006 33 6.792 1.860 -0.040 1.747 1.757 1.737 -0.098 -0.108 -0.096 0.006 0.007 0.005 0.007 0.006 34 6.815 1.869 -0.050 1.738 1.832 1.722 -0.105 -0.119 -0.104 0.007 0.006 0.005 0.006 0.008 35 6.805 1.860 -0.042 1.753 1.761 1.750 -0.101 -0.109 -0.100 0.007 0.008 0.005 0.008 0.006 36 6.791 1.883 -0.052 1.749 1.776 1.720 -0.104 -0.112 -0.103 0.007 0.006 0.007 0.006 0.007 49 6.822 1.856 -0.043 1.770 1.750 1.768 -0.105 -0.103 -0.105 0.007 0.008 0.006 0.008 0.007 50 6.818 1.855 -0.042 1.769 1.751 1.763 -0.105 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 51 6.837 1.856 -0.045 1.781 1.757 1.772 -0.109 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.816 1.855 -0.041 1.769 1.748 1.762 -0.104 -0.103 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.818 1.855 -0.042 1.767 1.752 1.764 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 54 6.811 1.855 -0.040 1.763 1.751 1.757 -0.102 -0.105 -0.102 0.007 0.007 0.006 0.007 0.006 55 6.815 1.856 -0.041 1.758 1.758 1.762 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.809 1.856 -0.041 1.757 1.754 1.758 -0.101 -0.107 -0.101 0.007 0.007 0.006 0.007 0.007 57 6.811 1.856 -0.041 1.757 1.753 1.762 -0.101 -0.107 -0.102 0.006 0.007 0.006 0.008 0.007 58 6.828 1.857 -0.045 1.765 1.760 1.773 -0.105 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 59 6.813 1.856 -0.041 1.757 1.759 1.760 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 60 6.816 1.855 -0.041 1.757 1.761 1.762 -0.102 -0.108 -0.102 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 6.831 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 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 6.830 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 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 1.748 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 1.748 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.041 1.766 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 1.748 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 6.816 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 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 1.736 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 11.141 0.337 0.237 1.962 1.978 1.967 1.978 1.955 0.010 0.008 0.009 0.007 0.010 0.228 0.228 0.227 14 11.131 0.310 0.254 1.959 1.972 1.963 1.973 1.951 0.010 0.009 0.011 0.009 0.010 0.229 0.238 0.233 15 11.194 0.380 0.242 1.966 1.976 1.972 1.986 1.962 0.010 0.006 0.007 0.004 0.008 0.246 0.221 0.209 16 11.132 0.327 0.244 1.958 1.980 1.967 1.974 1.966 0.009 0.007 0.010 0.008 0.010 0.211 0.229 0.233 17 11.134 0.330 0.239 1.965 1.975 1.967 1.979 1.963 0.009 0.008 0.010 0.006 0.009 0.229 0.228 0.216 18 11.120 0.310 0.252 1.955 1.976 1.965 1.975 1.965 0.009 0.008 0.010 0.009 0.010 0.215 0.232 0.229 19 11.126 0.314 0.252 1.950 1.973 1.960 1.972 1.954 0.011 0.010 0.012 0.010 0.012 0.232 0.234 0.230 20 11.142 0.323 0.247 1.972 1.975 1.972 1.977 1.958 0.008 0.008 0.010 0.007 0.009 0.227 0.234 0.217 21 11.129 0.320 0.248 1.941 1.974 1.964 1.977 1.965 0.010 0.009 0.011 0.009 0.011 0.232 0.234 0.225 22 11.127 0.009 0.453 1.978 1.977 1.984 1.975 1.978 0.005 0.005 0.003 0.005 0.006 0.253 0.240 0.256 23 11.128 0.308 0.254 1.951 1.974 1.964 1.972 1.959 0.010 0.009 0.011 0.009 0.011 0.232 0.236 0.229 24 11.188 0.390 0.242 1.965 1.986 1.969 1.982 1.963 0.009 0.005 0.006 0.004 0.010 0.227 0.211 0.222 37 11.214 0.369 0.233 1.976 1.980 1.974 1.977 1.976 0.004 0.005 0.007 0.005 0.005 0.230 0.233 0.238 38 11.179 0.357 0.226 1.974 1.978 1.972 1.979 1.975 0.006 0.006 0.007 0.005 0.006 0.234 0.225 0.229 39 11.184 0.306 0.270 1.975 1.980 1.971 1.978 1.975 0.005 0.005 0.006 0.005 0.006 0.233 0.236 0.235 40 11.190 0.368 0.221 1.974 1.978 1.972 1.977 1.974 0.006 0.006 0.008 0.006 0.006 0.236 0.226 0.231 41 11.194 0.367 0.222 1.976 1.978 1.974 1.978 1.974 0.005 0.005 0.007 0.005 0.006 0.232 0.227 0.236 42 11.188 0.378 0.214 1.974 1.979 1.974 1.979 1.973 0.006 0.005 0.007 0.005 0.007 0.232 0.223 0.230 43 11.182 0.358 0.226 1.974 1.978 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.233 0.224 0.234 44 11.206 0.400 0.204 1.977 1.980 1.975 1.979 1.973 0.006 0.006 0.008 0.006 0.006 0.232 0.227 0.228 45 11.183 0.362 0.224 1.973 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.230 0.223 0.235 46 11.189 0.359 0.225 1.975 1.979 1.974 1.979 1.972 0.006 0.005 0.007 0.006 0.006 0.232 0.231 0.232 47 11.193 0.390 0.208 1.973 1.980 1.974 1.979 1.977 0.006 0.006 0.008 0.006 0.007 0.218 0.224 0.238 48 11.199 0.324 0.262 1.977 1.974 1.972 1.982 1.975 0.006 0.005 0.007 0.005 0.004 0.241 0.236 0.229 61 11.168 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 0.228 0.232 62 11.170 0.329 0.238 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.230 0.233 63 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 0.232 0.227 0.233 64 11.173 0.332 0.237 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.230 0.234 65 11.169 0.331 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 11.155 0.320 0.241 1.976 1.979 1.974 1.980 1.975 0.005 0.005 0.007 0.005 0.005 0.229 0.223 0.232 67 11.174 0.338 0.234 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.006 0.005 0.006 0.232 0.230 0.229 68 11.178 0.346 0.229 1.976 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.232 0.230 0.231 69 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 0.232 0.229 0.228 70 11.178 0.339 0.235 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.232 0.231 71 11.176 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.231 0.228 72 11.173 0.345 0.228 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 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.245 1.975 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 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 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 0.006 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 0.233 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 0.371 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 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 0.201 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 1.970 0.483 0.035 0.180 0.256 0.173 0.108 0.059 0.120 0.133 0.098 0.054 0.127 0.143 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 24. Mean atomic displacement = 0.0161 * Maximum dynamic memory allocated = 1471 MB siesta: ============================== Begin CG move = 73 ============================== outcoor: Atomic coordinates (fractional): 0.48260733 0.42135739 0.37768314 1 1 O 0.48382622 0.92168038 0.37432241 1 2 O 0.98696498 0.15995377 0.37689935 1 3 O 0.99994188 0.65635407 0.37692912 1 4 O 0.65110853 0.16978472 0.37607260 1 5 O 0.64020282 0.67870960 0.38138738 1 6 O 0.82083763 0.42273845 0.37982303 1 7 O 0.81876616 0.91898406 0.37630141 1 8 O 0.14877024 0.44136749 0.37481556 1 9 O 0.15218752 0.91334792 0.37859284 1 10 O 0.31508790 0.17174598 0.37537642 1 11 O 0.31681913 0.66889864 0.38543630 1 12 O 0.65062102 0.33855270 0.36891260 2 13 Zn 0.65129497 0.83839607 0.36645341 2 14 Zn 0.97924856 0.32573587 0.37314602 2 15 Zn 0.98520417 0.83657491 0.36755540 2 16 Zn 0.31774725 0.33876501 0.36589200 2 17 Zn 0.31851513 0.83076573 0.36896146 2 18 Zn 0.48361550 0.08835722 0.36558403 2 19 Zn 0.48391086 0.58811025 0.36848160 2 20 Zn 0.15299162 0.07813328 0.36716059 2 21 Zn -0.00222389 0.51375750 0.34446290 2 22 Zn 0.81688874 0.08637422 0.36572979 2 23 Zn 0.80127911 0.59191502 0.37716161 2 24 Zn 0.64954124 0.33512407 0.32461179 1 25 O 0.65408025 0.82937974 0.32313965 1 26 O 0.98761964 0.34533189 0.32523024 1 27 O 0.98347102 0.84153217 0.32456408 1 28 O 0.31963760 0.33057816 0.32329651 1 29 O 0.31664969 0.82822217 0.32499610 1 30 O 0.48589081 0.08193653 0.32198086 1 31 O 0.48228838 0.58431720 0.32430413 1 32 O 0.15004408 0.08307177 0.32297848 1 33 O 0.13963110 0.58544556 0.31916066 1 34 O 0.81779658 0.09000211 0.32238712 1 35 O 0.82560178 0.58321863 0.32512739 1 36 O 0.81047622 0.41297498 0.30901082 2 37 Zn 0.81595035 0.92248681 0.30961533 2 38 Zn 0.16194382 0.41346400 0.30772998 2 39 Zn 0.15376152 0.91470201 0.30975273 2 40 Zn 0.48452768 0.41597664 0.30970919 2 41 Zn 0.48394601 0.91223139 0.31055551 2 42 Zn 0.64943648 0.17101713 0.30888083 2 43 Zn 0.65099518 0.66254054 0.30957561 2 44 Zn 0.31789425 0.16352844 0.30912066 2 45 Zn 0.31737836 0.66471952 0.30895182 2 46 Zn 0.98622018 0.17240499 0.30950996 2 47 Zn 0.97629054 0.68602785 0.30705225 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 0.16404188 0.59408527 0.38323788 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 -7.8412 D Electric field for dipole correction = 0.000000 -0.000000 0.002167 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.5785 -117981.4446 -117981.5281 0.0566 -5.1150 Dipole moment in unit cell = -0.0000 0.0000 -4.7392 D Electric field for dipole correction = 0.000000 -0.000000 0.001310 Ry/Bohr/e siesta: 2 -117983.7241 -117981.4446 -117981.5248 0.1586 -4.9477 Dipole moment in unit cell = -0.0000 0.0000 -7.7134 D Electric field for dipole correction = 0.000000 -0.000000 0.002132 Ry/Bohr/e siesta: 3 -117981.5681 -117981.4531 -117981.4965 0.0317 -5.1235 Dipole moment in unit cell = -0.0000 0.0000 -7.7301 D Electric field for dipole correction = 0.000000 -0.000000 0.002137 Ry/Bohr/e siesta: 4 -117981.5679 -117981.4535 -117981.5384 0.0315 -5.1223 Dipole moment in unit cell = -0.0000 0.0000 -7.7295 D Electric field for dipole correction = 0.000000 -0.000000 0.002136 Ry/Bohr/e siesta: 5 -117981.5661 -117981.4644 -117981.5487 0.0273 -5.1182 Dipole moment in unit cell = -0.0000 0.0000 -7.7484 D Electric field for dipole correction = 0.000000 -0.000000 0.002142 Ry/Bohr/e siesta: 6 -117981.5655 -117981.4684 -117981.5526 0.0257 -5.1158 Dipole moment in unit cell = -0.0000 0.0000 -7.7833 D Electric field for dipole correction = 0.000000 -0.000000 0.002151 Ry/Bohr/e siesta: 7 -117981.5642 -117981.5009 -117981.5844 0.0152 -5.1067 Dipole moment in unit cell = -0.0000 0.0000 -7.7689 D Electric field for dipole correction = 0.000000 -0.000000 0.002147 Ry/Bohr/e siesta: 8 -117981.5640 -117981.5074 -117981.5906 0.0122 -5.1082 Dipole moment in unit cell = -0.0000 0.0000 -7.7425 D Electric field for dipole correction = 0.000000 -0.000000 0.002140 Ry/Bohr/e siesta: 9 -117981.5643 -117981.5345 -117981.6181 0.0107 -5.1118 Dipole moment in unit cell = -0.0000 0.0000 -7.7402 D Electric field for dipole correction = 0.000000 -0.000000 0.002139 Ry/Bohr/e siesta: 10 -117981.5649 -117981.5413 -117981.6246 0.0119 -5.1144 Dipole moment in unit cell = -0.0000 0.0000 -7.7307 D Electric field for dipole correction = 0.000000 -0.000000 0.002137 Ry/Bohr/e siesta: 11 -117981.5641 -117981.5466 -117981.6293 0.0039 -5.1147 Dipole moment in unit cell = -0.0000 0.0000 -7.7334 D Electric field for dipole correction = 0.000000 -0.000000 0.002138 Ry/Bohr/e siesta: 12 -117981.5640 -117981.5479 -117981.6310 0.0056 -5.1144 Dipole moment in unit cell = -0.0000 0.0000 -7.7302 D Electric field for dipole correction = 0.000000 -0.000000 0.002137 Ry/Bohr/e siesta: 13 -117981.5634 -117981.5548 -117981.6379 0.0034 -5.1172 Dipole moment in unit cell = -0.0000 0.0000 -7.7293 D Electric field for dipole correction = 0.000000 -0.000000 0.002136 Ry/Bohr/e siesta: 14 -117981.5634 -117981.5562 -117981.6392 0.0032 -5.1179 Dipole moment in unit cell = -0.0000 0.0000 -7.7473 D Electric field for dipole correction = 0.000000 -0.000000 0.002141 Ry/Bohr/e siesta: 15 -117981.5633 -117981.5565 -117981.6395 0.0023 -5.1160 Dipole moment in unit cell = -0.0000 0.0000 -7.7438 D Electric field for dipole correction = 0.000000 -0.000000 0.002140 Ry/Bohr/e siesta: 16 -117981.5631 -117981.5581 -117981.6408 0.0030 -5.1161 Dipole moment in unit cell = -0.0000 0.0000 -7.7534 D Electric field for dipole correction = 0.000000 -0.000000 0.002143 Ry/Bohr/e siesta: 17 -117981.5629 -117981.5597 -117981.6426 0.0012 -5.1146 Dipole moment in unit cell = -0.0000 0.0000 -7.7540 D Electric field for dipole correction = 0.000000 -0.000000 0.002143 Ry/Bohr/e siesta: 18 -117981.5628 -117981.5598 -117981.6428 0.0009 -5.1145 Dipole moment in unit cell = -0.0000 0.0000 -7.7515 D Electric field for dipole correction = 0.000000 -0.000000 0.002143 Ry/Bohr/e siesta: 19 -117981.5628 -117981.5608 -117981.6438 0.0006 -5.1149 Dipole moment in unit cell = -0.0000 0.0000 -7.7505 D Electric field for dipole correction = 0.000000 -0.000000 0.002142 Ry/Bohr/e siesta: 20 -117981.5628 -117981.5611 -117981.6442 0.0007 -5.1151 Dipole moment in unit cell = -0.0000 0.0000 -7.7497 D Electric field for dipole correction = 0.000000 -0.000000 0.002142 Ry/Bohr/e siesta: 21 -117981.5629 -117981.5621 -117981.6452 0.0005 -5.1153 Dipole moment in unit cell = -0.0000 0.0000 -7.7496 D Electric field for dipole correction = 0.000000 -0.000000 0.002142 Ry/Bohr/e siesta: 22 -117981.5629 -117981.5621 -117981.6452 0.0005 -5.1154 Dipole moment in unit cell = -0.0000 0.0000 -7.7498 D Electric field for dipole correction = 0.000000 -0.000000 0.002142 Ry/Bohr/e siesta: 23 -117981.5629 -117981.5622 -117981.6452 0.0004 -5.1154 Dipole moment in unit cell = -0.0000 0.0000 -7.7492 D Electric field for dipole correction = 0.000000 -0.000000 0.002142 Ry/Bohr/e siesta: E_KS(eV) = -117981.5624 siesta: Atomic forces (eV/Ang): 1 -0.129133 -0.037438 0.027312 2 -0.103840 -0.063986 0.005192 3 -0.035016 0.301597 0.133343 4 0.138806 -0.075648 0.122394 5 0.023207 -0.003372 -0.026019 6 -0.048537 0.068059 0.038232 7 0.095150 0.037172 -0.172238 8 -0.046991 -0.010996 -0.051689 9 -0.151875 0.053323 0.254846 10 0.014561 0.050127 -0.030822 11 0.018967 0.035321 -0.008559 12 -0.154116 -0.252361 -0.186481 13 0.040583 -0.029848 -0.008604 14 0.028722 -0.019422 -0.076470 15 0.262868 -0.225839 0.413808 16 -0.005218 0.020853 -0.053125 17 0.149957 -0.121532 0.032071 18 -0.056787 0.046391 -0.056288 19 0.000643 0.091149 0.062349 20 -0.071504 -0.041617 -0.110183 21 0.079884 -0.070820 0.017226 22 -0.335891 0.242118 0.237337 23 -0.076932 -0.120437 0.045192 24 0.031522 -0.021132 0.189390 25 -0.018053 -0.037701 -0.049313 26 0.019123 0.051630 -0.023958 27 -0.128854 -0.139221 -0.014230 28 -0.072432 -0.086810 -0.068041 29 -0.036863 0.029756 -0.026576 30 0.011483 -0.021634 -0.066165 31 0.001304 0.014210 0.048916 32 0.053213 -0.012003 0.056380 33 -0.001621 0.080420 -0.018667 34 0.226458 0.111574 0.137475 35 0.038136 0.018046 -0.039773 36 0.003499 -0.001761 -0.155202 37 -0.065993 0.068704 -0.017195 38 0.055247 -0.157396 0.001115 39 -0.020380 -0.193407 -0.109914 40 -0.015417 0.040745 -0.031019 41 0.062558 0.099876 0.016583 42 -0.000546 -0.015426 -0.024872 43 0.074798 -0.003438 0.047776 44 0.120913 -0.008693 -0.076286 45 -0.067929 -0.121592 -0.057670 46 -0.115494 -0.072913 0.072262 47 -0.024618 -0.105260 0.024137 48 -0.133016 -0.111646 -0.056855 49 -0.021562 0.013540 0.318408 50 0.047424 -0.023650 0.326322 51 0.011836 -0.089819 -0.387627 52 -0.006025 -0.076323 0.423827 53 0.009035 0.043278 0.428367 54 -0.035299 -0.076392 0.516409 55 0.018623 0.129897 0.430937 56 0.084262 -0.128251 0.771474 57 0.016338 0.193031 0.627098 58 -0.150635 0.151068 -0.123408 59 -0.039633 0.065875 0.475128 60 0.002522 -0.027114 0.492127 61 -0.031557 0.042459 0.110439 62 -0.063426 0.052941 -0.007925 63 -0.001344 -0.019226 0.151902 64 -0.010668 0.073185 0.033361 65 0.042857 0.041459 0.111494 66 0.061498 0.072713 0.169377 67 0.059113 -0.140840 -0.151797 68 0.078991 0.000413 -0.060140 69 0.009843 -0.101673 -0.132760 70 -0.007213 0.099950 -0.199520 71 -0.057064 -0.109354 -0.158503 72 -0.060129 0.026084 0.009473 73 0.010558 0.007210 -0.040331 74 0.015925 -0.003584 -0.003764 75 0.005436 0.009084 -0.061415 76 0.006344 0.003900 -0.028908 77 -0.011419 0.001087 -0.041235 78 -0.021098 0.000173 0.001431 79 -0.002450 0.018050 0.008021 80 -0.012043 -0.007413 -0.011031 81 -0.002798 0.022585 0.029468 82 0.001515 -0.005433 0.014363 83 0.009910 0.017548 0.016727 84 0.013204 -0.013385 0.005467 85 0.001247 0.024127 0.093372 86 -0.000209 0.045062 0.073377 87 0.006264 0.032183 0.110225 88 0.006841 0.045592 0.099495 89 -0.009679 0.023726 0.107031 90 -0.009699 0.042234 0.097756 91 0.008979 -0.022400 -0.109295 92 0.007682 -0.015670 -0.106813 93 -0.006373 -0.020838 -0.116448 94 -0.004632 -0.016300 -0.105594 95 -0.003794 -0.018939 -0.108356 96 -0.003793 -0.006058 -0.091063 97 -0.001985 0.024126 0.152014 98 -0.001557 0.018196 0.157238 99 -0.000187 0.026352 0.157274 100 0.000351 0.020454 0.160328 101 0.002623 0.024050 0.152625 102 0.002590 0.019033 0.157290 103 0.003640 -0.016322 0.017965 104 0.003432 -0.018569 0.014287 105 -0.001004 -0.016811 0.012819 106 -0.000387 -0.019233 0.008958 107 -0.002140 -0.014740 0.018120 108 -0.001896 -0.017350 0.014556 109 -0.000137 -0.171934 -0.166732 110 0.000498 -0.169051 -0.170287 111 0.001920 -0.170864 -0.168654 112 0.001116 -0.167456 -0.171742 113 -0.002801 -0.169880 -0.169509 114 -0.002519 -0.168575 -0.171758 115 -0.000600 0.067818 -0.204789 116 -0.000892 0.072275 -0.203682 117 -0.001927 0.067242 -0.201919 118 -0.002155 0.070085 -0.203263 119 0.002221 0.064911 -0.203451 120 0.001195 0.071933 -0.201634 121 -0.000132 0.067711 -0.342346 122 -0.000280 0.066029 -0.339284 123 0.000629 0.068622 -0.336356 124 0.000754 0.066984 -0.335666 125 -0.000599 0.067253 -0.349756 126 -0.000259 0.064589 -0.350282 127 -0.000018 -0.030033 -0.205461 128 -0.000022 -0.030674 -0.207707 129 0.000123 -0.030810 -0.210391 130 0.000044 -0.031012 -0.209951 131 -0.000093 -0.028809 -0.197125 132 -0.000084 -0.028982 -0.196114 133 -0.036311 -0.100421 -0.328345 ---------------------------------------- Tot -0.438604 -0.800352 -0.448658 ---------------------------------------- Max 0.771474 Res 0.129332 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.413808 constrained Stress-tensor-Voigt (kbar): -19.02 -18.74 -8.38 0.37 -0.19 0.07 (Free)E + p*V (eV/cell) -117930.7492 Target enthalpy (eV/cell) -117981.6455 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 1.848 -0.028 1.635 1.896 1.673 -0.076 -0.140 -0.080 0.006 0.006 0.004 0.006 0.006 2 6.743 1.845 -0.026 1.643 1.882 1.658 -0.077 -0.133 -0.078 0.006 0.006 0.003 0.006 0.007 3 6.770 1.843 -0.028 1.659 1.932 1.627 -0.072 -0.141 -0.079 0.007 0.006 0.003 0.006 0.007 4 6.779 1.814 -0.022 1.729 1.799 1.718 -0.095 -0.097 -0.095 0.008 0.005 0.003 0.005 0.006 5 6.733 1.850 -0.026 1.645 1.897 1.624 -0.076 -0.135 -0.074 0.007 0.006 0.004 0.006 0.006 6 6.772 1.851 -0.031 1.640 1.908 1.663 -0.078 -0.138 -0.073 0.007 0.006 0.004 0.006 0.007 7 6.779 1.847 -0.032 1.645 1.921 1.673 -0.076 -0.143 -0.085 0.007 0.006 0.003 0.006 0.007 8 6.741 1.850 -0.027 1.654 1.889 1.634 -0.079 -0.135 -0.073 0.007 0.006 0.004 0.006 0.006 9 6.779 1.814 -0.023 1.730 1.799 1.718 -0.098 -0.096 -0.092 0.004 0.006 0.003 0.005 0.009 10 6.756 1.851 -0.029 1.680 1.891 1.628 -0.080 -0.139 -0.074 0.007 0.006 0.004 0.006 0.006 11 6.733 1.850 -0.026 1.653 1.892 1.623 -0.075 -0.135 -0.076 0.006 0.006 0.004 0.006 0.007 12 6.779 1.808 -0.014 1.704 1.781 1.730 -0.077 -0.088 -0.091 0.008 0.005 0.005 0.005 0.006 25 6.800 1.862 -0.042 1.750 1.752 1.746 -0.099 -0.108 -0.095 0.006 0.008 0.006 0.008 0.006 26 6.795 1.860 -0.041 1.741 1.755 1.753 -0.098 -0.107 -0.100 0.006 0.007 0.005 0.008 0.007 27 6.803 1.884 -0.054 1.729 1.773 1.764 -0.108 -0.114 -0.105 0.009 0.007 0.007 0.007 0.006 28 6.807 1.862 -0.044 1.759 1.746 1.756 -0.097 -0.107 -0.102 0.007 0.007 0.006 0.008 0.006 29 6.815 1.860 -0.044 1.758 1.758 1.758 -0.103 -0.109 -0.100 0.007 0.008 0.006 0.008 0.007 30 6.785 1.859 -0.039 1.748 1.736 1.746 -0.098 -0.103 -0.098 0.006 0.007 0.006 0.007 0.006 31 6.801 1.860 -0.042 1.752 1.755 1.751 -0.100 -0.109 -0.099 0.007 0.008 0.005 0.007 0.007 32 6.788 1.859 -0.039 1.751 1.749 1.735 -0.099 -0.104 -0.095 0.006 0.007 0.005 0.007 0.006 33 6.791 1.860 -0.040 1.747 1.755 1.738 -0.098 -0.108 -0.096 0.006 0.007 0.005 0.007 0.006 34 6.810 1.870 -0.050 1.739 1.824 1.721 -0.104 -0.117 -0.104 0.007 0.006 0.005 0.005 0.008 35 6.805 1.860 -0.042 1.751 1.762 1.750 -0.100 -0.109 -0.100 0.006 0.008 0.005 0.008 0.006 36 6.793 1.883 -0.052 1.748 1.779 1.721 -0.104 -0.112 -0.103 0.007 0.006 0.007 0.006 0.008 49 6.823 1.856 -0.043 1.770 1.750 1.768 -0.105 -0.103 -0.105 0.007 0.008 0.006 0.008 0.007 50 6.819 1.855 -0.042 1.769 1.751 1.764 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.835 1.856 -0.045 1.780 1.757 1.771 -0.109 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.816 1.855 -0.041 1.769 1.749 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.818 1.855 -0.042 1.767 1.752 1.764 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 54 6.812 1.855 -0.040 1.763 1.752 1.758 -0.102 -0.105 -0.102 0.007 0.007 0.006 0.007 0.006 55 6.815 1.856 -0.041 1.758 1.758 1.763 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.809 1.856 -0.041 1.758 1.754 1.758 -0.101 -0.107 -0.101 0.007 0.007 0.006 0.007 0.007 57 6.811 1.856 -0.041 1.757 1.753 1.762 -0.101 -0.107 -0.102 0.006 0.007 0.006 0.008 0.007 58 6.829 1.857 -0.045 1.766 1.760 1.773 -0.106 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 59 6.814 1.856 -0.041 1.757 1.759 1.760 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 60 6.816 1.855 -0.041 1.758 1.760 1.763 -0.103 -0.108 -0.102 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 6.831 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 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 6.830 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 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 1.748 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 1.748 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.041 1.766 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 1.748 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 6.816 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 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 1.736 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 11.139 0.335 0.237 1.962 1.978 1.967 1.978 1.954 0.010 0.008 0.009 0.008 0.010 0.228 0.228 0.227 14 11.131 0.309 0.255 1.959 1.971 1.962 1.973 1.951 0.010 0.009 0.011 0.010 0.010 0.229 0.238 0.233 15 11.193 0.383 0.240 1.966 1.977 1.971 1.987 1.962 0.010 0.006 0.007 0.004 0.008 0.245 0.218 0.209 16 11.129 0.323 0.246 1.958 1.980 1.966 1.974 1.966 0.009 0.007 0.010 0.008 0.010 0.211 0.229 0.233 17 11.132 0.327 0.240 1.965 1.975 1.967 1.979 1.963 0.009 0.008 0.009 0.007 0.009 0.229 0.229 0.217 18 11.120 0.312 0.251 1.955 1.976 1.966 1.975 1.965 0.009 0.008 0.010 0.009 0.010 0.215 0.231 0.229 19 11.128 0.317 0.251 1.950 1.973 1.961 1.973 1.954 0.011 0.010 0.012 0.010 0.011 0.232 0.233 0.230 20 11.142 0.322 0.247 1.972 1.974 1.972 1.977 1.958 0.008 0.008 0.010 0.007 0.009 0.227 0.234 0.217 21 11.132 0.322 0.247 1.942 1.974 1.964 1.976 1.965 0.010 0.009 0.011 0.009 0.011 0.233 0.234 0.225 22 11.124 0.006 0.453 1.978 1.977 1.984 1.976 1.978 0.006 0.005 0.003 0.005 0.006 0.252 0.239 0.256 23 11.131 0.311 0.253 1.951 1.974 1.964 1.971 1.959 0.010 0.009 0.011 0.009 0.011 0.232 0.236 0.229 24 11.187 0.391 0.241 1.965 1.986 1.968 1.982 1.963 0.009 0.005 0.006 0.004 0.010 0.225 0.209 0.223 37 11.215 0.367 0.236 1.976 1.980 1.974 1.977 1.976 0.004 0.005 0.007 0.005 0.005 0.231 0.233 0.238 38 11.180 0.358 0.225 1.974 1.978 1.972 1.979 1.975 0.006 0.006 0.007 0.005 0.006 0.235 0.225 0.228 39 11.188 0.310 0.268 1.976 1.980 1.972 1.978 1.975 0.004 0.005 0.006 0.005 0.006 0.233 0.236 0.236 40 11.188 0.367 0.222 1.974 1.978 1.972 1.977 1.974 0.006 0.006 0.008 0.006 0.006 0.235 0.226 0.231 41 11.192 0.363 0.224 1.976 1.978 1.974 1.978 1.974 0.005 0.005 0.007 0.005 0.006 0.232 0.227 0.237 42 11.188 0.378 0.214 1.974 1.979 1.974 1.979 1.974 0.006 0.005 0.007 0.005 0.007 0.232 0.223 0.230 43 11.185 0.362 0.224 1.974 1.978 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.232 0.224 0.234 44 11.202 0.393 0.207 1.977 1.979 1.975 1.979 1.973 0.006 0.006 0.008 0.006 0.006 0.232 0.228 0.228 45 11.183 0.363 0.223 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.230 0.223 0.235 46 11.192 0.364 0.222 1.976 1.979 1.974 1.979 1.973 0.006 0.005 0.007 0.006 0.006 0.233 0.231 0.231 47 11.193 0.390 0.208 1.973 1.979 1.974 1.979 1.977 0.006 0.006 0.008 0.006 0.007 0.218 0.224 0.238 48 11.199 0.326 0.261 1.977 1.975 1.972 1.981 1.975 0.006 0.005 0.007 0.005 0.004 0.241 0.235 0.229 61 11.168 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 0.228 0.232 62 11.170 0.328 0.239 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.230 0.233 63 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 0.232 0.227 0.233 64 11.173 0.332 0.237 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.230 0.234 65 11.169 0.331 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 11.156 0.321 0.241 1.976 1.979 1.974 1.980 1.975 0.005 0.005 0.007 0.005 0.005 0.229 0.224 0.231 67 11.174 0.339 0.234 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.006 0.005 0.006 0.232 0.230 0.229 68 11.177 0.346 0.229 1.976 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.229 0.231 69 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 0.232 0.229 0.228 70 11.178 0.339 0.235 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.232 0.231 71 11.176 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.231 0.228 72 11.173 0.345 0.228 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 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.245 1.975 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 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 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 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.231 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 0.371 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 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 0.201 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 1.984 0.492 0.034 0.179 0.258 0.174 0.111 0.058 0.120 0.132 0.098 0.054 0.128 0.145 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1474 MB siesta: ============================== Begin CG move = 74 ============================== outcoor: Atomic coordinates (fractional): 0.48297913 0.42087908 0.37783122 1 1 O 0.48458273 0.92130282 0.37453590 1 2 O 0.98659650 0.15712197 0.37754197 1 3 O 0.99739974 0.65845303 0.37691254 1 4 O 0.65139399 0.17088323 0.37611079 1 5 O 0.63865509 0.67873866 0.38153865 1 6 O 0.82280948 0.42343010 0.37930219 1 7 O 0.81866736 0.91781165 0.37646836 1 8 O 0.14728730 0.43679601 0.37518914 1 9 O 0.15199974 0.91290496 0.37855046 1 10 O 0.31619835 0.17276785 0.37539241 1 11 O 0.31413482 0.66816610 0.38482852 1 12 O 0.65078126 0.33919949 0.36876492 2 13 Zn 0.65127893 0.83771253 0.36619852 2 14 Zn 0.98194634 0.32387185 0.37406562 2 15 Zn 0.98478056 0.83644004 0.36750913 2 16 Zn 0.31596218 0.33974415 0.36611026 2 17 Zn 0.31897682 0.83079488 0.36876932 2 18 Zn 0.48415774 0.08804869 0.36551566 2 19 Zn 0.48438692 0.58742351 0.36814648 2 20 Zn 0.15417219 0.07759931 0.36699676 2 21 Zn -0.00579274 0.51136256 0.34442355 2 22 Zn 0.81660255 0.08620610 0.36576573 2 23 Zn 0.80108255 0.59213239 0.37784203 2 24 Zn 0.64871118 0.33712483 0.32488554 1 25 O 0.65360580 0.82945225 0.32311283 1 26 O 0.98750982 0.34531130 0.32505266 1 27 O 0.98468468 0.84140474 0.32447251 1 28 O 0.32048428 0.33050639 0.32336667 1 29 O 0.31642169 0.82777837 0.32478906 1 30 O 0.48653535 0.08229810 0.32189234 1 31 O 0.48415592 0.58429160 0.32431428 1 32 O 0.14973441 0.08332095 0.32302254 1 33 O 0.13904138 0.58487015 0.32020287 1 34 O 0.81796580 0.08946746 0.32228643 1 35 O 0.82510828 0.58411658 0.32479432 1 36 O 0.80929549 0.41317489 0.30899179 2 37 Zn 0.81619189 0.92282998 0.30949818 2 38 Zn 0.16159028 0.41290765 0.30802967 2 39 Zn 0.15336698 0.91506716 0.30979059 2 40 Zn 0.48370214 0.41698270 0.30974838 2 41 Zn 0.48375210 0.91263843 0.31048683 2 42 Zn 0.64953403 0.17114025 0.30882077 2 43 Zn 0.65092672 0.66290970 0.30955559 2 44 Zn 0.31839255 0.16426730 0.30912028 2 45 Zn 0.31803371 0.66417514 0.30879140 2 46 Zn 0.98574323 0.17362676 0.30949290 2 47 Zn 0.97563875 0.68492430 0.30693945 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 0.16351326 0.59385483 0.38274813 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 -7.6889 D Electric field for dipole correction = 0.000000 -0.000000 0.002125 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.6000 -117981.4030 -117981.4860 0.0983 -5.1250 Dipole moment in unit cell = -0.0000 0.0000 -7.7559 D Electric field for dipole correction = 0.000000 -0.000000 0.002144 Ry/Bohr/e siesta: 2 -117984.2814 -117981.2629 -117981.3439 1.6171 -4.5823 Dipole moment in unit cell = -0.0000 0.0000 -7.6871 D Electric field for dipole correction = 0.000000 -0.000000 0.002125 Ry/Bohr/e siesta: 3 -117981.5880 -117981.4184 -117981.4519 0.0935 -5.1122 Dipole moment in unit cell = -0.0000 0.0000 -7.6926 D Electric field for dipole correction = 0.000000 -0.000000 0.002126 Ry/Bohr/e siesta: 4 -117981.5796 -117981.4145 -117981.5028 0.0439 -5.1210 Dipole moment in unit cell = -0.0000 0.0000 -7.7138 D Electric field for dipole correction = 0.000000 -0.000000 0.002132 Ry/Bohr/e siesta: 5 -117981.5813 -117981.4215 -117981.5067 0.0651 -5.1123 Dipole moment in unit cell = -0.0000 0.0000 -7.7666 D Electric field for dipole correction = 0.000000 -0.000000 0.002147 Ry/Bohr/e siesta: 6 -117981.5756 -117981.4314 -117981.5176 0.0425 -5.1067 Dipole moment in unit cell = -0.0000 0.0000 -7.8538 D Electric field for dipole correction = 0.000000 -0.000000 0.002171 Ry/Bohr/e siesta: 7 -117981.5712 -117981.4666 -117981.5502 0.0273 -5.0946 Dipole moment in unit cell = -0.0000 0.0000 -7.8416 D Electric field for dipole correction = 0.000000 -0.000000 0.002167 Ry/Bohr/e siesta: 8 -117981.5700 -117981.4756 -117981.5565 0.0217 -5.0953 Dipole moment in unit cell = -0.0000 0.0000 -7.8114 D Electric field for dipole correction = 0.000000 -0.000000 0.002159 Ry/Bohr/e siesta: 9 -117981.5694 -117981.5043 -117981.5861 0.0407 -5.1000 Dipole moment in unit cell = -0.0000 0.0000 -7.8199 D Electric field for dipole correction = 0.000000 -0.000000 0.002161 Ry/Bohr/e siesta: 10 -117981.5708 -117981.5237 -117981.6072 0.0440 -5.0981 Dipole moment in unit cell = -0.0000 0.0000 -7.8053 D Electric field for dipole correction = 0.000000 -0.000000 0.002157 Ry/Bohr/e siesta: 11 -117981.5705 -117981.5362 -117981.6193 0.0297 -5.1014 Dipole moment in unit cell = -0.0000 0.0000 -7.7441 D Electric field for dipole correction = 0.000000 -0.000000 0.002140 Ry/Bohr/e siesta: 12 -117981.5691 -117981.5414 -117981.6230 0.0076 -5.1113 Dipole moment in unit cell = -0.0000 0.0000 -7.7323 D Electric field for dipole correction = 0.000000 -0.000000 0.002137 Ry/Bohr/e siesta: 13 -117981.5684 -117981.5435 -117981.6261 0.0063 -5.1124 Dipole moment in unit cell = -0.0000 0.0000 -7.7356 D Electric field for dipole correction = 0.000000 -0.000000 0.002138 Ry/Bohr/e siesta: 14 -117981.5675 -117981.5489 -117981.6317 0.0164 -5.1124 Dipole moment in unit cell = -0.0000 0.0000 -7.7423 D Electric field for dipole correction = 0.000000 -0.000000 0.002140 Ry/Bohr/e siesta: 15 -117981.5671 -117981.5541 -117981.6363 0.0147 -5.1135 Dipole moment in unit cell = -0.0000 0.0000 -7.7531 D Electric field for dipole correction = 0.000000 -0.000000 0.002143 Ry/Bohr/e siesta: 16 -117981.5668 -117981.5544 -117981.6364 0.0083 -5.1121 Dipole moment in unit cell = -0.0000 0.0000 -7.7399 D Electric field for dipole correction = 0.000000 -0.000000 0.002139 Ry/Bohr/e siesta: 17 -117981.5664 -117981.5578 -117981.6397 0.0044 -5.1133 Dipole moment in unit cell = -0.0000 0.0000 -7.7526 D Electric field for dipole correction = 0.000000 -0.000000 0.002143 Ry/Bohr/e siesta: 18 -117981.5662 -117981.5583 -117981.6405 0.0043 -5.1116 Dipole moment in unit cell = -0.0000 0.0000 -7.7602 D Electric field for dipole correction = 0.000000 -0.000000 0.002145 Ry/Bohr/e siesta: 19 -117981.5657 -117981.5603 -117981.6425 0.0040 -5.1099 Dipole moment in unit cell = -0.0000 0.0000 -7.7631 D Electric field for dipole correction = 0.000000 -0.000000 0.002146 Ry/Bohr/e siesta: 20 -117981.5656 -117981.5601 -117981.6425 0.0028 -5.1095 Dipole moment in unit cell = -0.0000 0.0000 -7.7629 D Electric field for dipole correction = 0.000000 -0.000000 0.002146 Ry/Bohr/e siesta: 21 -117981.5656 -117981.5606 -117981.6430 0.0025 -5.1097 Dipole moment in unit cell = -0.0000 0.0000 -7.7625 D Electric field for dipole correction = 0.000000 -0.000000 0.002146 Ry/Bohr/e siesta: 22 -117981.5656 -117981.5617 -117981.6441 0.0012 -5.1099 Dipole moment in unit cell = -0.0000 0.0000 -7.7638 D Electric field for dipole correction = 0.000000 -0.000000 0.002146 Ry/Bohr/e siesta: 23 -117981.5656 -117981.5630 -117981.6453 0.0017 -5.1101 Dipole moment in unit cell = -0.0000 0.0000 -7.7607 D Electric field for dipole correction = 0.000000 -0.000000 0.002145 Ry/Bohr/e siesta: 24 -117981.5657 -117981.5632 -117981.6455 0.0007 -5.1106 Dipole moment in unit cell = -0.0000 0.0000 -7.7597 D Electric field for dipole correction = 0.000000 -0.000000 0.002145 Ry/Bohr/e siesta: 25 -117981.5656 -117981.5633 -117981.6456 0.0006 -5.1108 Dipole moment in unit cell = -0.0000 0.0000 -7.7602 D Electric field for dipole correction = 0.000000 -0.000000 0.002145 Ry/Bohr/e siesta: 26 -117981.5656 -117981.5631 -117981.6455 0.0003 -5.1107 Dipole moment in unit cell = -0.0000 0.0000 -7.7596 D Electric field for dipole correction = 0.000000 -0.000000 0.002145 Ry/Bohr/e siesta: E_KS(eV) = -117981.5631 siesta: Atomic forces (eV/Ang): 1 -0.244875 0.053402 0.013415 2 -0.191309 -0.011251 -0.038798 3 0.074188 0.435746 0.182446 4 0.492834 -0.454885 0.209487 5 0.021924 -0.132888 -0.058152 6 0.109549 -0.001173 0.058096 7 0.156508 -0.155184 -0.233893 8 -0.139619 0.131361 -0.115958 9 -0.118110 1.034718 0.435595 10 0.100609 0.055292 -0.055983 11 -0.078760 -0.150070 -0.035477 12 0.385939 -0.108843 -0.229233 13 0.099048 -0.082969 -0.023046 14 0.065861 0.083214 -0.088011 15 0.198837 -0.566370 0.289226 16 0.083941 0.085916 -0.085495 17 0.544793 -0.272587 -0.042040 18 -0.112552 0.073877 -0.104928 19 -0.018778 0.170149 0.127193 20 -0.213948 0.042958 -0.074975 21 0.049563 0.090678 0.090002 22 -0.254166 0.418155 0.398878 23 -0.114437 -0.221953 0.037882 24 -0.087200 0.178243 0.280852 25 -0.002500 -0.303704 -0.164496 26 0.076876 0.116936 -0.056669 27 -0.221831 -0.213354 -0.019595 28 -0.295850 -0.160796 -0.094043 29 -0.131299 0.082823 0.014021 30 0.065827 0.009479 -0.051874 31 -0.062220 -0.009593 0.092493 32 -0.205407 0.053041 0.050334 33 0.058723 0.162278 -0.045774 34 0.390145 0.149029 -0.027115 35 0.009599 0.150314 0.027730 36 -0.020453 -0.058941 -0.182722 37 -0.027307 0.067614 -0.056614 38 0.082642 -0.323955 0.081181 39 0.070712 -0.066770 -0.222365 40 0.065915 0.053182 -0.088020 41 0.194057 0.130345 -0.046138 42 -0.007470 -0.092406 -0.036192 43 0.122700 0.141965 0.126663 44 0.204169 -0.013544 -0.140865 45 -0.169987 -0.240824 -0.043944 46 -0.268494 -0.116336 0.203354 47 0.027037 -0.257512 0.031363 48 0.013102 -0.124701 0.109770 49 -0.029109 0.008356 0.311215 50 0.043975 -0.029730 0.292697 51 0.028062 -0.063188 -0.225886 52 -0.003097 -0.074259 0.413025 53 0.006629 0.052669 0.440312 54 -0.033636 -0.075267 0.498144 55 0.022860 0.142715 0.437472 56 0.075858 -0.118363 0.749911 57 0.010619 0.195756 0.620494 58 -0.117120 0.134894 -0.155065 59 -0.034905 0.068223 0.478633 60 -0.009306 -0.051657 0.508750 61 -0.020781 0.044874 0.104585 62 -0.077389 0.044502 -0.010986 63 -0.010394 -0.020298 0.146496 64 0.012125 0.061217 0.014343 65 0.041209 0.036914 0.117489 66 0.054767 0.046878 0.137659 67 0.050930 -0.136354 -0.147347 68 0.069499 0.026399 -0.058552 69 0.014610 -0.097803 -0.128019 70 0.004232 0.112719 -0.197690 71 -0.058873 -0.100890 -0.167098 72 -0.062538 0.021117 0.003102 73 0.008911 0.006387 -0.036825 74 0.017489 -0.001782 0.000100 75 0.006811 0.008889 -0.058491 76 0.003399 0.006415 -0.024135 77 -0.011206 0.000974 -0.043001 78 -0.019555 0.004555 0.007513 79 -0.001747 0.018808 0.006966 80 -0.011334 -0.012096 -0.005104 81 -0.003522 0.023807 0.028115 82 0.000465 -0.008189 0.018284 83 0.009092 0.017195 0.018481 84 0.013293 -0.012639 0.006607 85 0.002556 0.024758 0.093401 86 -0.001047 0.045196 0.069153 87 0.005117 0.032750 0.109943 88 0.007368 0.045372 0.093152 89 -0.009708 0.024148 0.104592 90 -0.009289 0.043159 0.096963 91 0.008897 -0.025288 -0.109114 92 0.007141 -0.013343 -0.107151 93 -0.005434 -0.022335 -0.116998 94 -0.005438 -0.016067 -0.107379 95 -0.004566 -0.020715 -0.109166 96 -0.002356 -0.005350 -0.092467 97 -0.001700 0.023898 0.151809 98 -0.001633 0.018341 0.158212 99 -0.000449 0.026097 0.157121 100 0.000484 0.020474 0.161287 101 0.002673 0.023942 0.152959 102 0.002556 0.018911 0.158028 103 0.003492 -0.016005 0.018240 104 0.003547 -0.018844 0.014732 105 -0.000837 -0.016432 0.013102 106 -0.000580 -0.019564 0.009560 107 -0.002128 -0.014229 0.018302 108 -0.001775 -0.017944 0.015280 109 -0.000304 -0.171520 -0.166798 110 0.000550 -0.169268 -0.170697 111 0.001901 -0.170363 -0.168471 112 0.001106 -0.167679 -0.172255 113 -0.002692 -0.169522 -0.169631 114 -0.002601 -0.168733 -0.172117 115 -0.000565 0.067614 -0.204645 116 -0.000963 0.072370 -0.203926 117 -0.001944 0.067115 -0.201975 118 -0.002118 0.070093 -0.203315 119 0.002178 0.064663 -0.203312 120 0.001179 0.071975 -0.201954 121 -0.000085 0.067721 -0.342412 122 -0.000298 0.066009 -0.339194 123 0.000613 0.068638 -0.336411 124 0.000764 0.066960 -0.335579 125 -0.000597 0.067271 -0.349847 126 -0.000252 0.064549 -0.350206 127 -0.000012 -0.030011 -0.205433 128 -0.000015 -0.030676 -0.207660 129 0.000119 -0.030784 -0.210361 130 0.000043 -0.031018 -0.209898 131 -0.000092 -0.028786 -0.197091 132 -0.000085 -0.028987 -0.196071 133 -0.868692 -0.625262 -0.588774 ---------------------------------------- Tot -0.107120 -0.754843 -0.654711 ---------------------------------------- Max 1.034718 Res 0.172448 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.034718 constrained Stress-tensor-Voigt (kbar): -18.92 -18.25 -8.36 0.04 -0.18 0.15 (Free)E + p*V (eV/cell) -117931.4348 Target enthalpy (eV/cell) -117981.6455 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 1.849 -0.028 1.633 1.897 1.671 -0.076 -0.140 -0.080 0.006 0.006 0.004 0.006 0.006 2 6.742 1.846 -0.026 1.643 1.881 1.656 -0.077 -0.133 -0.077 0.006 0.006 0.004 0.006 0.007 3 6.766 1.845 -0.028 1.657 1.930 1.623 -0.072 -0.140 -0.078 0.007 0.006 0.004 0.006 0.007 4 6.769 1.811 -0.020 1.720 1.806 1.705 -0.093 -0.098 -0.089 0.008 0.005 0.003 0.005 0.005 5 6.731 1.850 -0.026 1.644 1.894 1.624 -0.075 -0.135 -0.075 0.007 0.006 0.004 0.006 0.006 6 6.770 1.852 -0.031 1.638 1.906 1.663 -0.078 -0.137 -0.074 0.007 0.006 0.004 0.006 0.007 7 6.781 1.849 -0.033 1.645 1.918 1.678 -0.076 -0.142 -0.087 0.007 0.006 0.003 0.006 0.007 8 6.738 1.851 -0.027 1.653 1.885 1.633 -0.080 -0.134 -0.072 0.006 0.006 0.004 0.006 0.006 9 6.771 1.811 -0.020 1.706 1.812 1.717 -0.090 -0.100 -0.092 0.004 0.005 0.003 0.005 0.010 10 6.752 1.852 -0.028 1.681 1.884 1.627 -0.080 -0.138 -0.074 0.007 0.006 0.004 0.006 0.006 11 6.730 1.850 -0.026 1.652 1.890 1.622 -0.075 -0.135 -0.077 0.006 0.006 0.004 0.006 0.007 12 6.789 1.808 -0.015 1.704 1.780 1.743 -0.078 -0.087 -0.095 0.008 0.004 0.004 0.005 0.006 25 6.799 1.862 -0.042 1.754 1.749 1.745 -0.100 -0.107 -0.095 0.006 0.008 0.006 0.008 0.006 26 6.796 1.860 -0.041 1.742 1.754 1.754 -0.099 -0.107 -0.101 0.006 0.008 0.005 0.008 0.006 27 6.807 1.884 -0.055 1.727 1.781 1.762 -0.108 -0.115 -0.106 0.009 0.007 0.007 0.007 0.006 28 6.805 1.861 -0.043 1.760 1.745 1.753 -0.098 -0.107 -0.102 0.007 0.007 0.006 0.008 0.006 29 6.815 1.861 -0.044 1.756 1.760 1.758 -0.102 -0.109 -0.099 0.007 0.008 0.006 0.008 0.007 30 6.785 1.859 -0.038 1.747 1.737 1.747 -0.098 -0.103 -0.098 0.006 0.007 0.005 0.007 0.006 31 6.803 1.860 -0.042 1.751 1.757 1.751 -0.100 -0.109 -0.100 0.007 0.008 0.005 0.007 0.007 32 6.793 1.859 -0.040 1.755 1.750 1.739 -0.100 -0.105 -0.096 0.007 0.007 0.006 0.007 0.006 33 6.789 1.859 -0.040 1.747 1.752 1.740 -0.098 -0.107 -0.097 0.006 0.007 0.005 0.007 0.006 34 6.802 1.872 -0.049 1.739 1.811 1.719 -0.104 -0.114 -0.104 0.007 0.006 0.005 0.005 0.008 35 6.805 1.860 -0.042 1.748 1.764 1.751 -0.099 -0.110 -0.100 0.006 0.008 0.005 0.008 0.006 36 6.796 1.883 -0.053 1.746 1.785 1.722 -0.104 -0.113 -0.103 0.007 0.006 0.007 0.006 0.008 49 6.823 1.856 -0.043 1.770 1.750 1.768 -0.105 -0.103 -0.105 0.007 0.008 0.006 0.008 0.007 50 6.820 1.855 -0.042 1.770 1.751 1.765 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.833 1.856 -0.045 1.777 1.757 1.770 -0.108 -0.103 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.816 1.855 -0.041 1.768 1.749 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.818 1.855 -0.042 1.766 1.752 1.764 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 54 6.812 1.855 -0.041 1.764 1.752 1.758 -0.102 -0.105 -0.102 0.007 0.008 0.006 0.007 0.006 55 6.816 1.856 -0.042 1.758 1.757 1.764 -0.102 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 56 6.810 1.856 -0.041 1.758 1.755 1.758 -0.101 -0.107 -0.101 0.007 0.007 0.006 0.007 0.007 57 6.811 1.856 -0.041 1.758 1.754 1.762 -0.101 -0.107 -0.102 0.006 0.007 0.006 0.008 0.007 58 6.830 1.857 -0.045 1.767 1.759 1.774 -0.106 -0.106 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.814 1.856 -0.041 1.757 1.759 1.760 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 60 6.817 1.856 -0.042 1.760 1.758 1.764 -0.103 -0.107 -0.103 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 6.831 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 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.770 1.765 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 1.766 -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 1.768 -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 -0.041 1.766 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 1.748 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 1.765 1.748 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 1.736 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 11.135 0.332 0.237 1.962 1.978 1.966 1.978 1.953 0.010 0.008 0.009 0.008 0.010 0.228 0.228 0.227 14 11.131 0.306 0.257 1.960 1.971 1.962 1.972 1.952 0.010 0.009 0.011 0.010 0.010 0.229 0.239 0.234 15 11.190 0.388 0.237 1.966 1.978 1.970 1.988 1.962 0.010 0.006 0.007 0.003 0.008 0.244 0.214 0.208 16 11.124 0.317 0.249 1.957 1.980 1.965 1.973 1.964 0.009 0.007 0.010 0.009 0.010 0.212 0.230 0.233 17 11.130 0.323 0.242 1.965 1.975 1.967 1.979 1.962 0.009 0.008 0.009 0.007 0.009 0.229 0.229 0.217 18 11.122 0.314 0.250 1.956 1.977 1.966 1.975 1.965 0.009 0.008 0.010 0.009 0.010 0.214 0.231 0.229 19 11.131 0.321 0.249 1.950 1.973 1.961 1.973 1.956 0.011 0.010 0.012 0.009 0.011 0.232 0.233 0.230 20 11.143 0.322 0.248 1.972 1.973 1.972 1.977 1.959 0.008 0.008 0.010 0.007 0.009 0.228 0.234 0.216 21 11.138 0.327 0.245 1.944 1.974 1.964 1.976 1.965 0.010 0.009 0.011 0.009 0.011 0.234 0.235 0.226 22 11.120 0.002 0.454 1.978 1.977 1.984 1.976 1.978 0.006 0.005 0.003 0.005 0.007 0.252 0.239 0.256 23 11.134 0.315 0.252 1.951 1.974 1.965 1.971 1.960 0.010 0.009 0.011 0.009 0.011 0.232 0.235 0.230 24 11.186 0.395 0.241 1.965 1.987 1.967 1.983 1.962 0.009 0.005 0.005 0.004 0.010 0.224 0.206 0.224 37 11.216 0.363 0.239 1.977 1.980 1.974 1.977 1.976 0.004 0.005 0.007 0.005 0.005 0.232 0.234 0.238 38 11.181 0.360 0.224 1.974 1.978 1.972 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.235 0.225 0.228 39 11.194 0.317 0.265 1.976 1.980 1.972 1.978 1.975 0.004 0.004 0.006 0.005 0.006 0.234 0.236 0.236 40 11.185 0.364 0.223 1.974 1.978 1.972 1.977 1.975 0.006 0.006 0.008 0.006 0.006 0.235 0.226 0.231 41 11.189 0.357 0.228 1.976 1.978 1.974 1.978 1.974 0.005 0.005 0.007 0.005 0.006 0.232 0.227 0.237 42 11.188 0.378 0.214 1.974 1.979 1.974 1.979 1.974 0.006 0.005 0.007 0.005 0.007 0.232 0.223 0.230 43 11.189 0.369 0.220 1.974 1.978 1.973 1.978 1.976 0.006 0.005 0.008 0.005 0.006 0.232 0.224 0.235 44 11.197 0.383 0.212 1.977 1.979 1.975 1.978 1.973 0.006 0.006 0.008 0.006 0.006 0.233 0.228 0.228 45 11.184 0.365 0.222 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.230 0.223 0.235 46 11.196 0.372 0.218 1.976 1.979 1.975 1.979 1.973 0.006 0.005 0.007 0.006 0.006 0.233 0.230 0.230 47 11.194 0.389 0.208 1.973 1.979 1.974 1.979 1.977 0.006 0.006 0.008 0.006 0.006 0.219 0.225 0.237 48 11.199 0.329 0.258 1.977 1.975 1.972 1.981 1.976 0.005 0.005 0.007 0.005 0.004 0.241 0.234 0.229 61 11.167 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 0.232 62 11.169 0.328 0.239 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.230 0.229 0.233 63 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 0.232 0.227 0.232 64 11.173 0.331 0.237 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.230 0.234 65 11.169 0.331 0.236 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 11.158 0.322 0.240 1.976 1.979 1.973 1.980 1.975 0.005 0.005 0.007 0.005 0.005 0.229 0.225 0.231 67 11.175 0.339 0.233 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.230 0.229 68 11.176 0.346 0.229 1.976 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.229 0.231 69 11.173 0.342 0.230 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.228 70 11.177 0.339 0.235 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.232 0.231 71 11.177 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.231 0.228 72 11.173 0.345 0.229 1.976 1.980 1.973 1.979 1.975 0.005 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 0.245 1.975 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 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 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 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.231 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 0.371 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 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 0.005 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 0.006 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 2.003 0.505 0.033 0.178 0.260 0.175 0.115 0.057 0.120 0.131 0.097 0.055 0.129 0.148 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1477 MB siesta: ============================== Begin CG move = 75 ============================== outcoor: Atomic coordinates (fractional): 0.48279029 0.42112202 0.37775601 1 1 O 0.48419849 0.92149459 0.37442746 1 2 O 0.98678366 0.15856029 0.37721557 1 3 O 0.99869094 0.65738693 0.37692096 1 4 O 0.65124900 0.17032528 0.37609139 1 5 O 0.63944121 0.67872390 0.38146182 1 6 O 0.82180794 0.42307880 0.37956674 1 7 O 0.81871754 0.91840714 0.37638356 1 8 O 0.14804051 0.43911795 0.37499939 1 9 O 0.15209511 0.91312995 0.37857199 1 10 O 0.31563433 0.17224883 0.37538429 1 11 O 0.31549823 0.66853817 0.38513722 1 12 O 0.65069987 0.33887097 0.36883993 2 13 Zn 0.65128708 0.83805971 0.36632798 2 14 Zn 0.98057609 0.32481862 0.37359854 2 15 Zn 0.98499572 0.83650854 0.36753263 2 16 Zn 0.31686885 0.33924682 0.36599940 2 17 Zn 0.31874232 0.83078008 0.36886691 2 18 Zn 0.48388233 0.08820540 0.36555039 2 19 Zn 0.48414512 0.58777232 0.36831669 2 20 Zn 0.15357256 0.07787052 0.36707998 2 21 Zn -0.00398005 0.51257899 0.34444354 2 22 Zn 0.81674791 0.08629149 0.36574748 2 23 Zn 0.80118239 0.59202198 0.37749643 2 24 Zn 0.64913278 0.33610860 0.32474650 1 25 O 0.65384678 0.82941542 0.32312645 1 26 O 0.98756560 0.34532175 0.32514286 1 27 O 0.98406824 0.84146947 0.32451902 1 28 O 0.32005424 0.33054284 0.32333103 1 29 O 0.31653749 0.82800378 0.32489422 1 30 O 0.48620797 0.08211445 0.32193730 1 31 O 0.48320736 0.58430460 0.32430912 1 32 O 0.14989170 0.08319439 0.32300016 1 33 O 0.13934091 0.58516241 0.31967351 1 34 O 0.81787985 0.08973902 0.32233757 1 35 O 0.82535894 0.58366049 0.32496349 1 36 O 0.80989521 0.41307335 0.30900146 2 37 Zn 0.81606921 0.92265568 0.30955768 2 38 Zn 0.16176985 0.41319023 0.30787745 2 39 Zn 0.15356737 0.91488170 0.30977136 2 40 Zn 0.48412145 0.41647170 0.30972848 2 41 Zn 0.48385059 0.91243169 0.31052172 2 42 Zn 0.64948448 0.17107772 0.30885127 2 43 Zn 0.65096149 0.66272220 0.30956576 2 44 Zn 0.31813946 0.16389202 0.30912047 2 45 Zn 0.31770085 0.66445164 0.30887288 2 46 Zn 0.98598548 0.17300620 0.30950157 2 47 Zn 0.97596981 0.68548481 0.30699674 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 0.16378176 0.59397188 0.38299688 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 -7.6297 D Electric field for dipole correction = 0.000000 -0.000000 0.002109 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.5896 -117981.6523 -117981.7347 0.0309 -5.1188 Dipole moment in unit cell = -0.0000 0.0000 -12.0163 D Electric field for dipole correction = 0.000000 -0.000000 0.003321 Ry/Bohr/e siesta: 2 -117983.2748 -117981.3892 -117981.4753 1.6384 -4.2088 Dipole moment in unit cell = -0.0000 0.0000 -7.8221 D Electric field for dipole correction = 0.000000 -0.000000 0.002162 Ry/Bohr/e siesta: 3 -117981.5871 -117981.6466 -117981.6808 0.0276 -5.1030 Dipole moment in unit cell = -0.0000 0.0000 -7.8768 D Electric field for dipole correction = 0.000000 -0.000000 0.002177 Ry/Bohr/e siesta: 4 -117981.5881 -117981.6438 -117981.7252 0.0268 -5.0985 Dipole moment in unit cell = -0.0000 0.0000 -7.8263 D Electric field for dipole correction = 0.000000 -0.000000 0.002163 Ry/Bohr/e siesta: 5 -117981.5863 -117981.6423 -117981.7225 0.0259 -5.1050 Dipole moment in unit cell = -0.0000 0.0000 -7.6862 D Electric field for dipole correction = 0.000000 -0.000000 0.002124 Ry/Bohr/e siesta: 6 -117981.5841 -117981.6318 -117981.7128 0.0235 -5.1235 Dipole moment in unit cell = -0.0000 0.0000 -7.7190 D Electric field for dipole correction = 0.000000 -0.000000 0.002134 Ry/Bohr/e siesta: 7 -117981.5858 -117981.6054 -117981.6891 0.0303 -5.1252 Dipole moment in unit cell = -0.0000 0.0000 -7.7217 D Electric field for dipole correction = 0.000000 -0.000000 0.002134 Ry/Bohr/e siesta: 8 -117981.5845 -117981.5979 -117981.6803 0.0132 -5.1238 Dipole moment in unit cell = -0.0000 0.0000 -7.7369 D Electric field for dipole correction = 0.000000 -0.000000 0.002138 Ry/Bohr/e siesta: 9 -117981.5847 -117981.5961 -117981.6792 0.0127 -5.1225 Dipole moment in unit cell = -0.0000 0.0000 -7.7639 D Electric field for dipole correction = 0.000000 -0.000000 0.002146 Ry/Bohr/e siesta: 10 -117981.5836 -117981.5854 -117981.6680 0.0201 -5.1162 Dipole moment in unit cell = -0.0000 0.0000 -7.7591 D Electric field for dipole correction = 0.000000 -0.000000 0.002145 Ry/Bohr/e siesta: 11 -117981.5828 -117981.5821 -117981.6643 0.0061 -5.1168 Dipole moment in unit cell = -0.0000 0.0000 -7.7936 D Electric field for dipole correction = 0.000000 -0.000000 0.002154 Ry/Bohr/e siesta: 12 -117981.5826 -117981.5800 -117981.6626 0.0031 -5.1125 Dipole moment in unit cell = -0.0000 0.0000 -7.7688 D Electric field for dipole correction = 0.000000 -0.000000 0.002147 Ry/Bohr/e siesta: 13 -117981.5820 -117981.5798 -117981.6620 0.0049 -5.1146 Dipole moment in unit cell = -0.0000 0.0000 -7.7693 D Electric field for dipole correction = 0.000000 -0.000000 0.002147 Ry/Bohr/e siesta: 14 -117981.5819 -117981.5792 -117981.6619 0.0018 -5.1135 Dipole moment in unit cell = -0.0000 0.0000 -7.7658 D Electric field for dipole correction = 0.000000 -0.000000 0.002146 Ry/Bohr/e siesta: 15 -117981.5819 -117981.5793 -117981.6620 0.0015 -5.1141 Dipole moment in unit cell = -0.0000 0.0000 -7.7544 D Electric field for dipole correction = 0.000000 -0.000000 0.002143 Ry/Bohr/e siesta: 16 -117981.5819 -117981.5796 -117981.6622 0.0022 -5.1159 Dipole moment in unit cell = -0.0000 0.0000 -7.7534 D Electric field for dipole correction = 0.000000 -0.000000 0.002143 Ry/Bohr/e siesta: 17 -117981.5819 -117981.5798 -117981.6626 0.0017 -5.1163 Dipole moment in unit cell = -0.0000 0.0000 -7.7524 D Electric field for dipole correction = 0.000000 -0.000000 0.002143 Ry/Bohr/e siesta: 18 -117981.5818 -117981.5800 -117981.6626 0.0015 -5.1164 Dipole moment in unit cell = -0.0000 0.0000 -7.7549 D Electric field for dipole correction = 0.000000 -0.000000 0.002143 Ry/Bohr/e siesta: 19 -117981.5818 -117981.5805 -117981.6631 0.0006 -5.1160 Dipole moment in unit cell = -0.0000 0.0000 -7.7540 D Electric field for dipole correction = 0.000000 -0.000000 0.002143 Ry/Bohr/e siesta: 20 -117981.5818 -117981.5805 -117981.6632 0.0007 -5.1161 Dipole moment in unit cell = -0.0000 0.0000 -7.7550 D Electric field for dipole correction = 0.000000 -0.000000 0.002143 Ry/Bohr/e siesta: 21 -117981.5819 -117981.5802 -117981.6629 0.0004 -5.1160 Dipole moment in unit cell = -0.0000 0.0000 -7.7545 D Electric field for dipole correction = 0.000000 -0.000000 0.002143 Ry/Bohr/e siesta: E_KS(eV) = -117981.5803 siesta: Atomic forces (eV/Ang): 1 -0.186003 0.005597 0.019927 2 -0.145976 -0.039412 -0.017967 3 0.005554 0.389164 0.159357 4 0.321593 -0.267678 0.167441 5 0.020987 -0.065671 -0.041885 6 0.032860 0.033388 0.046000 7 0.114384 -0.061692 -0.184485 8 -0.090793 0.061176 -0.084638 9 -0.153689 0.558973 0.340938 10 0.055907 0.050469 -0.043545 11 -0.028778 -0.055688 -0.021303 12 0.124088 -0.179666 -0.216176 13 0.069084 -0.066124 -0.017044 14 0.046371 0.030847 -0.080724 15 0.272592 -0.375784 0.438193 16 0.041701 0.050396 -0.067730 17 0.362741 -0.207435 -0.010034 18 -0.085471 0.060634 -0.072836 19 -0.010418 0.136773 0.093651 20 -0.143010 0.004593 -0.111824 21 0.058392 0.004369 0.058483 22 -0.338192 0.365213 0.323186 23 -0.097413 -0.172010 0.040880 24 -0.029152 0.078684 0.295880 25 -0.009610 -0.164303 -0.108174 26 0.048072 0.082134 -0.041423 27 -0.176437 -0.174244 -0.013394 28 -0.182872 -0.122877 -0.081070 29 -0.083445 0.054670 -0.005002 30 0.037965 -0.005305 -0.058542 31 -0.031417 0.002800 0.069570 32 -0.070159 0.020727 0.053809 33 0.028237 0.121193 -0.033892 34 0.303244 0.130235 0.063303 35 0.024237 0.083107 -0.007382 36 -0.004902 -0.028838 -0.170973 37 -0.054781 0.067334 -0.034979 38 0.062073 -0.241677 0.045233 39 0.023343 -0.131965 -0.181565 40 0.030495 0.034261 -0.061730 41 0.119659 0.113727 -0.020643 42 -0.002621 -0.048606 -0.033959 43 0.099239 0.072662 0.096620 44 0.161383 -0.013521 -0.106528 45 -0.115572 -0.177137 -0.049571 46 -0.192981 -0.100536 0.136056 47 0.005069 -0.188353 0.025186 48 -0.067655 -0.120005 0.031171 49 -0.026028 0.011802 0.314142 50 0.045978 -0.026694 0.309275 51 0.019235 -0.077394 -0.307968 52 -0.004822 -0.075056 0.418427 53 0.008940 0.047705 0.433888 54 -0.034511 -0.075876 0.506900 55 0.020306 0.135955 0.433361 56 0.080299 -0.123572 0.761178 57 0.013880 0.193869 0.623031 58 -0.134796 0.143201 -0.139327 59 -0.037199 0.066864 0.476213 60 -0.002960 -0.038048 0.499189 61 -0.026261 0.043789 0.107952 62 -0.070032 0.048541 -0.009229 63 -0.005762 -0.019687 0.149575 64 0.000116 0.067207 0.024518 65 0.041967 0.039309 0.114751 66 0.058384 0.059924 0.154060 67 0.054879 -0.138149 -0.148991 68 0.074232 0.012841 -0.058864 69 0.012305 -0.099392 -0.129655 70 -0.001497 0.105938 -0.198097 71 -0.057860 -0.105106 -0.162378 72 -0.061306 0.023573 0.006615 73 0.009744 0.006815 -0.038773 74 0.016659 -0.002709 -0.002169 75 0.006096 0.009076 -0.060079 76 0.004938 0.005162 -0.026937 77 -0.011300 0.001143 -0.042184 78 -0.020362 0.002307 0.003910 79 -0.002180 0.018164 0.007264 80 -0.011674 -0.009694 -0.008242 81 -0.002980 0.023057 0.028558 82 0.001029 -0.006715 0.016085 83 0.009408 0.017321 0.017317 84 0.013200 -0.012926 0.005747 85 0.001852 0.024458 0.093423 86 -0.000658 0.045145 0.071443 87 0.005718 0.032477 0.110115 88 0.007122 0.045504 0.096445 89 -0.009663 0.023921 0.105859 90 -0.009472 0.042676 0.097590 91 0.008909 -0.023864 -0.109141 92 0.007406 -0.014535 -0.106900 93 -0.005879 -0.021582 -0.116592 94 -0.005034 -0.016202 -0.106368 95 -0.004169 -0.019820 -0.108634 96 -0.003069 -0.005724 -0.091688 97 -0.001852 0.024070 0.151900 98 -0.001600 0.018210 0.157692 99 -0.000310 0.026302 0.157174 100 0.000439 0.020395 0.160745 101 0.002645 0.024071 0.152767 102 0.002540 0.018937 0.157582 103 0.003571 -0.016165 0.018065 104 0.003506 -0.018676 0.014436 105 -0.000939 -0.016624 0.012954 106 -0.000515 -0.019385 0.009198 107 -0.002118 -0.014486 0.018219 108 -0.001814 -0.017650 0.014878 109 -0.000217 -0.171762 -0.166779 110 0.000519 -0.169179 -0.170504 111 0.001906 -0.170651 -0.168587 112 0.001112 -0.167584 -0.172041 113 -0.002745 -0.169735 -0.169576 114 -0.002556 -0.168672 -0.171929 115 -0.000585 0.067743 -0.204756 116 -0.000928 0.072316 -0.203776 117 -0.001936 0.067205 -0.201980 118 -0.002136 0.070081 -0.203264 119 0.002204 0.064812 -0.203427 120 0.001187 0.071946 -0.201770 121 -0.000099 0.067714 -0.342398 122 -0.000294 0.066028 -0.339281 123 0.000622 0.068627 -0.336402 124 0.000753 0.066983 -0.335676 125 -0.000595 0.067254 -0.349803 126 -0.000253 0.064581 -0.350281 127 -0.000014 -0.030024 -0.205427 128 -0.000016 -0.030666 -0.207669 129 0.000120 -0.030799 -0.210357 130 0.000042 -0.031006 -0.209910 131 -0.000093 -0.028799 -0.197088 132 -0.000086 -0.028975 -0.196078 133 -0.443940 -0.367091 -0.470604 ---------------------------------------- Tot -0.303429 -0.731057 -0.423278 ---------------------------------------- Max 0.761178 Res 0.145595 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.558973 constrained Stress-tensor-Voigt (kbar): -18.96 -18.48 -8.36 0.22 -0.18 0.11 (Free)E + p*V (eV/cell) -117931.1506 Target enthalpy (eV/cell) -117981.6630 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 1.849 -0.028 1.634 1.896 1.672 -0.076 -0.140 -0.080 0.006 0.006 0.004 0.006 0.006 2 6.742 1.845 -0.026 1.643 1.882 1.657 -0.077 -0.133 -0.078 0.006 0.006 0.003 0.006 0.007 3 6.768 1.844 -0.028 1.658 1.932 1.625 -0.072 -0.141 -0.079 0.007 0.006 0.004 0.006 0.007 4 6.774 1.812 -0.021 1.725 1.802 1.712 -0.094 -0.097 -0.092 0.008 0.005 0.003 0.005 0.006 5 6.732 1.850 -0.026 1.644 1.895 1.624 -0.075 -0.135 -0.074 0.007 0.006 0.004 0.006 0.006 6 6.771 1.851 -0.031 1.639 1.907 1.663 -0.078 -0.137 -0.073 0.007 0.006 0.004 0.006 0.007 7 6.780 1.848 -0.032 1.645 1.920 1.675 -0.076 -0.143 -0.086 0.007 0.006 0.003 0.006 0.007 8 6.740 1.851 -0.027 1.653 1.887 1.634 -0.079 -0.135 -0.073 0.007 0.006 0.004 0.006 0.006 9 6.775 1.813 -0.022 1.718 1.805 1.717 -0.094 -0.098 -0.092 0.004 0.006 0.003 0.005 0.009 10 6.754 1.851 -0.029 1.680 1.887 1.627 -0.080 -0.139 -0.074 0.007 0.006 0.004 0.006 0.006 11 6.732 1.850 -0.026 1.652 1.891 1.623 -0.075 -0.135 -0.076 0.006 0.006 0.004 0.006 0.007 12 6.784 1.808 -0.015 1.704 1.780 1.736 -0.078 -0.088 -0.093 0.008 0.005 0.005 0.005 0.006 25 6.799 1.862 -0.042 1.752 1.750 1.745 -0.100 -0.107 -0.095 0.006 0.008 0.006 0.008 0.006 26 6.795 1.860 -0.041 1.741 1.754 1.753 -0.099 -0.107 -0.100 0.006 0.008 0.005 0.008 0.006 27 6.805 1.884 -0.055 1.728 1.777 1.763 -0.108 -0.114 -0.106 0.009 0.007 0.007 0.007 0.006 28 6.806 1.862 -0.043 1.760 1.746 1.754 -0.098 -0.107 -0.102 0.007 0.007 0.006 0.008 0.006 29 6.815 1.861 -0.044 1.757 1.759 1.758 -0.103 -0.109 -0.099 0.007 0.008 0.006 0.008 0.007 30 6.785 1.859 -0.038 1.748 1.737 1.747 -0.098 -0.103 -0.098 0.006 0.007 0.006 0.007 0.006 31 6.802 1.860 -0.042 1.752 1.756 1.751 -0.100 -0.109 -0.100 0.007 0.008 0.005 0.007 0.007 32 6.791 1.859 -0.040 1.753 1.750 1.737 -0.100 -0.105 -0.096 0.006 0.007 0.005 0.007 0.006 33 6.790 1.859 -0.040 1.747 1.754 1.739 -0.098 -0.107 -0.097 0.006 0.007 0.005 0.007 0.006 34 6.806 1.871 -0.049 1.739 1.818 1.720 -0.104 -0.116 -0.104 0.007 0.006 0.005 0.005 0.008 35 6.805 1.860 -0.042 1.750 1.763 1.751 -0.100 -0.109 -0.100 0.006 0.008 0.005 0.008 0.006 36 6.794 1.883 -0.052 1.747 1.782 1.721 -0.104 -0.113 -0.103 0.007 0.006 0.007 0.006 0.008 49 6.823 1.856 -0.043 1.770 1.750 1.768 -0.105 -0.103 -0.105 0.007 0.008 0.006 0.008 0.007 50 6.820 1.855 -0.042 1.769 1.751 1.764 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.834 1.856 -0.045 1.778 1.757 1.770 -0.108 -0.103 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.816 1.855 -0.041 1.768 1.749 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.818 1.855 -0.042 1.766 1.752 1.764 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 54 6.812 1.855 -0.040 1.763 1.752 1.758 -0.102 -0.105 -0.102 0.007 0.008 0.006 0.007 0.006 55 6.815 1.856 -0.041 1.758 1.758 1.763 -0.102 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 56 6.810 1.856 -0.041 1.758 1.755 1.758 -0.101 -0.107 -0.101 0.007 0.007 0.006 0.007 0.007 57 6.811 1.856 -0.041 1.757 1.753 1.762 -0.101 -0.107 -0.102 0.006 0.007 0.006 0.008 0.007 58 6.830 1.857 -0.045 1.767 1.759 1.774 -0.106 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 59 6.814 1.856 -0.041 1.757 1.759 1.760 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 60 6.817 1.856 -0.042 1.759 1.759 1.763 -0.103 -0.108 -0.102 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 6.831 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 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 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 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 1.748 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 1.748 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.041 1.766 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 1.748 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 1.765 1.748 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 1.736 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 11.137 0.333 0.237 1.962 1.978 1.967 1.978 1.954 0.010 0.008 0.009 0.008 0.010 0.228 0.228 0.227 14 11.131 0.307 0.256 1.959 1.971 1.962 1.972 1.952 0.010 0.009 0.011 0.010 0.010 0.229 0.239 0.234 15 11.192 0.385 0.238 1.966 1.978 1.971 1.988 1.962 0.010 0.006 0.007 0.004 0.008 0.245 0.216 0.208 16 11.126 0.320 0.247 1.957 1.980 1.966 1.974 1.965 0.009 0.007 0.010 0.009 0.010 0.211 0.230 0.233 17 11.131 0.325 0.241 1.965 1.975 1.967 1.979 1.962 0.009 0.008 0.009 0.007 0.009 0.229 0.229 0.217 18 11.121 0.313 0.251 1.956 1.977 1.966 1.975 1.965 0.009 0.008 0.010 0.009 0.010 0.214 0.231 0.229 19 11.129 0.319 0.250 1.950 1.973 1.961 1.973 1.955 0.011 0.010 0.012 0.009 0.011 0.232 0.233 0.230 20 11.143 0.322 0.248 1.972 1.974 1.972 1.977 1.959 0.008 0.008 0.010 0.007 0.009 0.228 0.234 0.217 21 11.135 0.324 0.246 1.943 1.974 1.964 1.976 1.965 0.010 0.009 0.011 0.009 0.011 0.233 0.234 0.226 22 11.122 0.004 0.454 1.978 1.977 1.984 1.976 1.978 0.006 0.005 0.003 0.005 0.007 0.252 0.239 0.256 23 11.133 0.313 0.252 1.951 1.974 1.965 1.971 1.960 0.010 0.009 0.011 0.009 0.011 0.232 0.236 0.230 24 11.186 0.393 0.241 1.965 1.987 1.968 1.982 1.962 0.009 0.005 0.005 0.004 0.010 0.224 0.207 0.223 37 11.215 0.365 0.237 1.976 1.980 1.974 1.977 1.976 0.004 0.005 0.007 0.005 0.005 0.231 0.233 0.238 38 11.180 0.359 0.225 1.974 1.978 1.972 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.235 0.225 0.228 39 11.191 0.313 0.266 1.976 1.980 1.972 1.978 1.975 0.004 0.005 0.006 0.005 0.006 0.233 0.236 0.236 40 11.187 0.365 0.222 1.974 1.978 1.972 1.977 1.975 0.006 0.006 0.008 0.006 0.006 0.235 0.226 0.231 41 11.190 0.360 0.226 1.976 1.978 1.974 1.978 1.974 0.005 0.005 0.007 0.005 0.006 0.232 0.227 0.237 42 11.188 0.378 0.214 1.974 1.979 1.974 1.979 1.974 0.006 0.005 0.007 0.005 0.007 0.232 0.223 0.230 43 11.187 0.365 0.222 1.974 1.978 1.973 1.978 1.976 0.006 0.005 0.008 0.005 0.006 0.232 0.224 0.234 44 11.200 0.388 0.210 1.977 1.979 1.975 1.979 1.973 0.006 0.006 0.008 0.006 0.006 0.232 0.228 0.228 45 11.184 0.364 0.222 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.230 0.223 0.235 46 11.194 0.368 0.220 1.976 1.979 1.974 1.979 1.973 0.006 0.005 0.007 0.006 0.006 0.233 0.231 0.231 47 11.194 0.390 0.208 1.973 1.979 1.974 1.979 1.977 0.006 0.006 0.008 0.006 0.006 0.219 0.225 0.237 48 11.199 0.328 0.259 1.977 1.975 1.972 1.981 1.976 0.006 0.005 0.007 0.005 0.004 0.241 0.235 0.229 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 0.228 0.232 62 11.170 0.328 0.239 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.230 0.230 0.233 63 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 0.232 0.227 0.233 64 11.173 0.331 0.237 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.230 0.234 65 11.169 0.331 0.236 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 11.157 0.321 0.240 1.976 1.979 1.973 1.980 1.975 0.005 0.005 0.007 0.005 0.005 0.229 0.224 0.231 67 11.174 0.339 0.233 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.230 0.229 68 11.177 0.346 0.229 1.976 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.229 0.231 69 11.173 0.342 0.230 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.228 70 11.178 0.339 0.235 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.232 0.231 71 11.177 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.231 0.228 72 11.173 0.345 0.228 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 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.245 1.975 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 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 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 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.231 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 0.371 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 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 0.005 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 0.006 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 1.994 0.498 0.034 0.178 0.259 0.175 0.113 0.058 0.120 0.132 0.097 0.054 0.128 0.147 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 25. Mean atomic displacement = 0.0288 * Maximum dynamic memory allocated = 1480 MB siesta: ============================== Begin CG move = 76 ============================== outcoor: Atomic coordinates (fractional): 0.48236003 0.42066916 0.37791993 1 1 O 0.48432103 0.92097417 0.37462330 1 2 O 0.98644259 0.15720270 0.37799009 1 3 O 0.99755394 0.65847042 0.37704966 1 4 O 0.65162178 0.17116900 0.37609290 1 5 O 0.63804955 0.67887680 0.38165149 1 6 O 0.82425170 0.42353439 0.37889105 1 7 O 0.81822995 0.91747352 0.37647553 1 8 O 0.14591220 0.43666882 0.37566486 1 9 O 0.15214914 0.91287891 0.37849228 1 10 O 0.31661049 0.17305376 0.37538166 1 11 O 0.31337260 0.66714480 0.38434797 1 12 O 0.65115512 0.33926567 0.36867891 2 13 Zn 0.65147025 0.83749747 0.36600559 2 14 Zn 0.98441787 0.32157565 0.37488902 2 15 Zn 0.98475522 0.83656233 0.36742810 2 16 Zn 0.31665822 0.33944531 0.36620685 2 17 Zn 0.31883263 0.83103436 0.36861350 2 18 Zn 0.48437458 0.08840833 0.36556385 2 19 Zn 0.48400267 0.58710931 0.36788790 2 20 Zn 0.15499234 0.07735797 0.36696842 2 21 Zn -0.00896607 0.51156498 0.34468467 2 22 Zn 0.81604633 0.08548554 0.36581850 2 23 Zn 0.80086259 0.59252977 0.37842670 2 24 Zn 0.64826951 0.33747916 0.32492385 1 25 O 0.65358329 0.82979258 0.32306398 1 26 O 0.98669946 0.34465359 0.32495539 1 27 O 0.98448512 0.84088647 0.32435808 1 28 O 0.32053451 0.33067501 0.32339618 1 29 O 0.31647467 0.82754455 0.32463844 1 30 O 0.48671140 0.08248293 0.32190994 1 31 O 0.48475564 0.58435631 0.32436581 1 32 O 0.14970624 0.08389171 0.32301442 1 33 O 0.14005864 0.58507674 0.32076049 1 34 O 0.81815148 0.08951851 0.32223145 1 35 O 0.82484918 0.58444253 0.32448546 1 36 O 0.80849077 0.41352164 0.30895229 2 37 Zn 0.81657486 0.92209706 0.30948087 2 38 Zn 0.16151994 0.41214869 0.30801687 2 39 Zn 0.15330757 0.91537068 0.30975535 2 40 Zn 0.48381756 0.41789080 0.30974940 2 41 Zn 0.48364730 0.91265409 0.31042427 2 42 Zn 0.65000709 0.17146978 0.30887554 2 43 Zn 0.65158646 0.66303751 0.30945361 2 44 Zn 0.31813681 0.16396519 0.30907714 2 45 Zn 0.31752144 0.66353879 0.30883193 2 46 Zn 0.98553491 0.17351592 0.30950651 2 47 Zn 0.97503390 0.68394583 0.30691206 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 0.16135257 0.59237897 0.38210400 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 -7.8355 D Electric field for dipole correction = 0.000000 -0.000000 0.002166 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.7067 -117981.5025 -117981.5851 0.0717 -5.1415 Dipole moment in unit cell = -0.0000 0.0000 -7.9587 D Electric field for dipole correction = 0.000000 -0.000000 0.002200 Ry/Bohr/e siesta: 2 -117983.2472 -117981.5546 -117981.6379 1.5998 -4.7072 Dipole moment in unit cell = -0.0000 0.0000 -7.8377 D Electric field for dipole correction = 0.000000 -0.000000 0.002166 Ry/Bohr/e siesta: 3 -117981.6980 -117981.5169 -117981.5469 0.0341 -5.1330 Dipole moment in unit cell = -0.0000 0.0000 -7.8411 D Electric field for dipole correction = 0.000000 -0.000000 0.002167 Ry/Bohr/e siesta: 4 -117981.6975 -117981.5203 -117981.6027 0.0382 -5.1308 Dipole moment in unit cell = -0.0000 0.0000 -7.8587 D Electric field for dipole correction = 0.000000 -0.000000 0.002172 Ry/Bohr/e siesta: 5 -117981.6928 -117981.5367 -117981.6192 0.0264 -5.1284 Dipole moment in unit cell = -0.0000 0.0000 -7.9007 D Electric field for dipole correction = 0.000000 -0.000000 0.002184 Ry/Bohr/e siesta: 6 -117981.6920 -117981.5936 -117981.6751 0.0234 -5.1086 Dipole moment in unit cell = -0.0000 0.0000 -7.8735 D Electric field for dipole correction = 0.000000 -0.000000 0.002176 Ry/Bohr/e siesta: 7 -117981.6918 -117981.6059 -117981.6870 0.0209 -5.1087 Dipole moment in unit cell = -0.0000 0.0000 -7.7865 D Electric field for dipole correction = 0.000000 -0.000000 0.002152 Ry/Bohr/e siesta: 8 -117981.6930 -117981.6439 -117981.7246 0.0352 -5.1129 Dipole moment in unit cell = -0.0000 0.0000 -7.7930 D Electric field for dipole correction = 0.000000 -0.000000 0.002154 Ry/Bohr/e siesta: 9 -117981.6926 -117981.6514 -117981.7322 0.0201 -5.1118 Dipole moment in unit cell = -0.0000 0.0000 -7.7696 D Electric field for dipole correction = 0.000000 -0.000000 0.002148 Ry/Bohr/e siesta: 10 -117981.6911 -117981.6631 -117981.7439 0.0184 -5.1162 Dipole moment in unit cell = -0.0000 0.0000 -7.7625 D Electric field for dipole correction = 0.000000 -0.000000 0.002146 Ry/Bohr/e siesta: 11 -117981.6900 -117981.6666 -117981.7478 0.0174 -5.1205 Dipole moment in unit cell = -0.0000 0.0000 -7.7662 D Electric field for dipole correction = 0.000000 -0.000000 0.002147 Ry/Bohr/e siesta: 12 -117981.6884 -117981.6727 -117981.7542 0.0166 -5.1235 Dipole moment in unit cell = -0.0000 0.0000 -7.7773 D Electric field for dipole correction = 0.000000 -0.000000 0.002150 Ry/Bohr/e siesta: 13 -117981.6881 -117981.6741 -117981.7557 0.0154 -5.1233 Dipole moment in unit cell = -0.0000 0.0000 -7.7936 D Electric field for dipole correction = 0.000000 -0.000000 0.002154 Ry/Bohr/e siesta: 14 -117981.6877 -117981.6766 -117981.7581 0.0157 -5.1241 Dipole moment in unit cell = -0.0000 0.0000 -7.8056 D Electric field for dipole correction = 0.000000 -0.000000 0.002157 Ry/Bohr/e siesta: 15 -117981.6873 -117981.6781 -117981.7593 0.0086 -5.1245 Dipole moment in unit cell = -0.0000 0.0000 -7.8176 D Electric field for dipole correction = 0.000000 -0.000000 0.002161 Ry/Bohr/e siesta: 16 -117981.6869 -117981.6791 -117981.7604 0.0032 -5.1240 Dipole moment in unit cell = -0.0000 0.0000 -7.8197 D Electric field for dipole correction = 0.000000 -0.000000 0.002161 Ry/Bohr/e siesta: 17 -117981.6868 -117981.6801 -117981.7614 0.0054 -5.1240 Dipole moment in unit cell = -0.0000 0.0000 -7.8201 D Electric field for dipole correction = 0.000000 -0.000000 0.002161 Ry/Bohr/e siesta: 18 -117981.6865 -117981.6821 -117981.7634 0.0019 -5.1235 Dipole moment in unit cell = -0.0000 0.0000 -7.8205 D Electric field for dipole correction = 0.000000 -0.000000 0.002162 Ry/Bohr/e siesta: 19 -117981.6863 -117981.6823 -117981.7639 0.0018 -5.1237 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: 20 -117981.6863 -117981.6820 -117981.7638 0.0015 -5.1237 Dipole moment in unit cell = -0.0000 0.0000 -7.8222 D Electric field for dipole correction = 0.000000 -0.000000 0.002162 Ry/Bohr/e siesta: 21 -117981.6862 -117981.6823 -117981.7641 0.0022 -5.1237 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: 22 -117981.6864 -117981.6838 -117981.7656 0.0011 -5.1239 Dipole moment in unit cell = -0.0000 0.0000 -7.8196 D Electric field for dipole correction = 0.000000 -0.000000 0.002161 Ry/Bohr/e siesta: 23 -117981.6863 -117981.6845 -117981.7662 0.0011 -5.1243 Dipole moment in unit cell = -0.0000 0.0000 -7.8193 D Electric field for dipole correction = 0.000000 -0.000000 0.002161 Ry/Bohr/e siesta: 24 -117981.6864 -117981.6846 -117981.7664 0.0008 -5.1244 Dipole moment in unit cell = -0.0000 0.0000 -7.8203 D Electric field for dipole correction = 0.000000 -0.000000 0.002162 Ry/Bohr/e siesta: 25 -117981.6864 -117981.6850 -117981.7668 0.0005 -5.1242 Dipole moment in unit cell = -0.0000 0.0000 -7.8204 D Electric field for dipole correction = 0.000000 -0.000000 0.002162 Ry/Bohr/e siesta: 26 -117981.6863 -117981.6850 -117981.7667 0.0005 -5.1241 Dipole moment in unit cell = -0.0000 0.0000 -7.8205 D Electric field for dipole correction = 0.000000 -0.000000 0.002162 Ry/Bohr/e siesta: 27 -117981.6864 -117981.6851 -117981.7668 0.0005 -5.1241 Dipole moment in unit cell = -0.0000 0.0000 -7.8204 D Electric field for dipole correction = 0.000000 -0.000000 0.002162 Ry/Bohr/e siesta: E_KS(eV) = -117981.6854 siesta: Atomic forces (eV/Ang): 1 -0.053491 0.076894 0.010005 2 -0.116745 0.076109 -0.076082 3 0.129824 -0.095821 0.100880 4 0.145031 -0.331153 0.157358 5 0.011620 -0.145126 -0.040669 6 0.105294 -0.044750 0.033362 7 0.255382 -0.132440 -0.338671 8 -0.063535 0.114998 -0.108801 9 -0.054990 0.612499 0.305853 10 0.047597 0.060478 -0.056435 11 -0.132693 -0.226784 -0.005328 12 0.097252 -0.203995 -0.224157 13 0.031869 -0.012597 -0.039823 14 -0.045125 0.095123 -0.038761 15 -0.121045 -0.168802 0.185829 16 0.092130 0.071345 -0.059647 17 0.342263 -0.149586 -0.078690 18 -0.104216 -0.087362 -0.133369 19 -0.015648 0.008005 0.104505 20 -0.182821 0.122865 0.062915 21 -0.043232 0.205078 0.123906 22 -0.144325 0.116288 0.198195 23 0.065379 -0.098976 0.019665 24 -0.122348 0.210422 0.132840 25 -0.006111 -0.322650 -0.173399 26 0.059260 0.055852 -0.070054 27 -0.164263 -0.054458 -0.013386 28 -0.223693 -0.166954 -0.067230 29 -0.079329 0.054835 0.021770 30 0.053722 0.049112 -0.053244 31 -0.067836 -0.019917 0.086354 32 -0.219795 0.124627 -0.020006 33 0.047395 0.086880 -0.016799 34 0.166288 -0.008104 0.047081 35 -0.016560 0.048087 0.072721 36 -0.066138 -0.092152 -0.159308 37 0.085997 -0.025089 -0.047915 38 0.037477 -0.145593 0.080481 39 -0.075712 0.144577 -0.094179 40 0.043627 0.053560 -0.062371 41 0.121940 0.137472 -0.054035 42 -0.001264 -0.065322 -0.050762 43 0.057220 0.084854 0.110371 44 0.075221 0.005991 -0.101828 45 -0.078718 -0.159351 -0.018334 46 -0.159279 -0.068166 0.193860 47 0.047080 -0.192568 0.002922 48 0.192479 -0.177035 0.131486 49 -0.039568 0.017321 0.283783 50 0.043367 -0.037997 0.278526 51 0.031032 -0.042897 -0.218073 52 -0.003484 -0.068672 0.400719 53 0.006667 0.060888 0.441453 54 -0.033184 -0.073956 0.480553 55 0.021828 0.147879 0.446005 56 0.076727 -0.115697 0.733626 57 0.014648 0.187767 0.598588 58 -0.102195 0.123056 -0.161628 59 -0.035745 0.067339 0.471210 60 -0.012271 -0.064984 0.520902 61 -0.018050 0.048679 0.112653 62 -0.076714 0.034559 -0.020190 63 -0.003263 -0.016379 0.149195 64 0.006744 0.061464 0.008061 65 0.031071 0.040182 0.115580 66 0.059671 0.046258 0.123747 67 0.054748 -0.136661 -0.146656 68 0.067785 0.025110 -0.053358 69 0.008192 -0.106425 -0.115559 70 0.005515 0.117942 -0.195448 71 -0.056745 -0.106647 -0.168735 72 -0.061461 0.029539 -0.001785 73 0.008144 0.005081 -0.040071 74 0.017353 -0.000149 0.001555 75 0.006077 0.008675 -0.058596 76 0.004189 0.007131 -0.022780 77 -0.009506 0.000565 -0.045206 78 -0.019999 0.004524 0.008463 79 -0.001702 0.018921 0.008931 80 -0.011068 -0.012856 -0.004214 81 -0.002728 0.025469 0.027001 82 0.000844 -0.010058 0.019319 83 0.007865 0.018090 0.016910 84 0.012699 -0.013929 0.007504 85 0.002083 0.024226 0.095515 86 -0.001129 0.045525 0.067798 87 0.004547 0.031657 0.109413 88 0.007396 0.045773 0.092761 89 -0.008705 0.023977 0.105674 90 -0.009195 0.043488 0.095388 91 0.007895 -0.025764 -0.109778 92 0.007132 -0.012370 -0.106979 93 -0.005455 -0.023286 -0.116612 94 -0.005437 -0.014633 -0.106949 95 -0.003554 -0.021265 -0.109620 96 -0.002345 -0.004989 -0.092756 97 -0.001601 0.024162 0.151841 98 -0.001632 0.018189 0.158545 99 -0.000345 0.026264 0.156825 100 0.000535 0.020350 0.161505 101 0.002465 0.024026 0.152653 102 0.002502 0.018814 0.158279 103 0.003475 -0.015836 0.018314 104 0.003541 -0.019111 0.014590 105 -0.001043 -0.016311 0.013395 106 -0.000633 -0.019684 0.009637 107 -0.001978 -0.014150 0.018594 108 -0.001732 -0.018124 0.015243 109 -0.000166 -0.171498 -0.166756 110 0.000574 -0.169246 -0.170831 111 0.001811 -0.170390 -0.168313 112 0.001065 -0.167658 -0.172398 113 -0.002693 -0.169546 -0.169378 114 -0.002562 -0.168781 -0.172223 115 -0.000634 0.067447 -0.204576 116 -0.000987 0.072476 -0.203933 117 -0.001869 0.066935 -0.201890 118 -0.002039 0.070210 -0.203336 119 0.002190 0.064547 -0.203453 120 0.001166 0.072080 -0.201989 121 -0.000123 0.067748 -0.342489 122 -0.000310 0.065978 -0.339204 123 0.000606 0.068665 -0.336499 124 0.000756 0.066922 -0.335632 125 -0.000549 0.067291 -0.349897 126 -0.000224 0.064523 -0.350240 127 -0.000016 -0.029992 -0.205377 128 -0.000017 -0.030663 -0.207601 129 0.000118 -0.030772 -0.210304 130 0.000040 -0.031014 -0.209842 131 -0.000090 -0.028774 -0.197030 132 -0.000086 -0.028975 -0.196015 133 -0.125241 -0.166296 -0.350258 ---------------------------------------- Tot -0.182572 -0.697521 -0.935126 ---------------------------------------- Max 0.733626 Res 0.136460 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.612499 constrained Stress-tensor-Voigt (kbar): -18.68 -18.24 -8.34 0.01 -0.19 -0.02 (Free)E + p*V (eV/cell) -117931.8503 Target enthalpy (eV/cell) -117981.7672 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 1.850 -0.028 1.633 1.895 1.671 -0.077 -0.140 -0.079 0.006 0.006 0.004 0.006 0.006 2 6.738 1.846 -0.026 1.643 1.877 1.655 -0.077 -0.133 -0.077 0.006 0.006 0.004 0.006 0.007 3 6.766 1.845 -0.028 1.654 1.930 1.625 -0.070 -0.140 -0.080 0.007 0.006 0.004 0.006 0.007 4 6.776 1.812 -0.021 1.722 1.807 1.714 -0.094 -0.098 -0.092 0.008 0.005 0.003 0.005 0.005 5 6.733 1.850 -0.026 1.646 1.894 1.625 -0.075 -0.135 -0.075 0.007 0.006 0.004 0.006 0.007 6 6.767 1.853 -0.031 1.637 1.903 1.662 -0.077 -0.135 -0.073 0.007 0.006 0.004 0.006 0.007 7 6.780 1.850 -0.033 1.645 1.915 1.681 -0.077 -0.140 -0.089 0.006 0.006 0.003 0.006 0.007 8 6.740 1.852 -0.027 1.655 1.885 1.633 -0.080 -0.134 -0.072 0.007 0.006 0.004 0.006 0.006 9 6.778 1.810 -0.021 1.715 1.814 1.718 -0.093 -0.100 -0.092 0.004 0.005 0.003 0.005 0.010 10 6.752 1.852 -0.028 1.681 1.884 1.627 -0.080 -0.138 -0.074 0.007 0.006 0.004 0.006 0.006 11 6.733 1.850 -0.026 1.651 1.892 1.624 -0.074 -0.135 -0.077 0.006 0.006 0.004 0.006 0.007 12 6.780 1.805 -0.013 1.699 1.785 1.734 -0.077 -0.088 -0.092 0.008 0.004 0.004 0.005 0.005 25 6.800 1.862 -0.043 1.753 1.749 1.747 -0.100 -0.107 -0.095 0.006 0.008 0.006 0.008 0.006 26 6.797 1.860 -0.041 1.744 1.754 1.755 -0.099 -0.107 -0.101 0.006 0.008 0.005 0.008 0.007 27 6.802 1.883 -0.054 1.722 1.783 1.757 -0.107 -0.114 -0.104 0.009 0.006 0.007 0.006 0.006 28 6.805 1.861 -0.043 1.760 1.746 1.753 -0.098 -0.107 -0.101 0.007 0.007 0.006 0.008 0.006 29 6.813 1.861 -0.044 1.756 1.758 1.757 -0.102 -0.108 -0.099 0.007 0.008 0.006 0.008 0.007 30 6.785 1.858 -0.038 1.746 1.738 1.747 -0.098 -0.103 -0.098 0.006 0.007 0.005 0.007 0.006 31 6.801 1.860 -0.042 1.751 1.755 1.751 -0.100 -0.109 -0.099 0.007 0.008 0.005 0.007 0.007 32 6.795 1.859 -0.040 1.755 1.750 1.742 -0.100 -0.105 -0.097 0.007 0.007 0.006 0.007 0.006 33 6.791 1.859 -0.040 1.748 1.754 1.739 -0.099 -0.107 -0.097 0.006 0.007 0.005 0.007 0.006 34 6.794 1.872 -0.048 1.740 1.801 1.714 -0.103 -0.112 -0.102 0.007 0.006 0.005 0.005 0.008 35 6.804 1.860 -0.042 1.748 1.764 1.750 -0.099 -0.110 -0.100 0.006 0.008 0.005 0.008 0.006 36 6.801 1.882 -0.053 1.747 1.791 1.722 -0.105 -0.114 -0.103 0.007 0.006 0.007 0.006 0.008 49 6.823 1.856 -0.043 1.770 1.751 1.768 -0.105 -0.103 -0.105 0.007 0.008 0.006 0.008 0.007 50 6.820 1.855 -0.042 1.770 1.752 1.764 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.832 1.856 -0.045 1.777 1.756 1.770 -0.108 -0.103 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.816 1.855 -0.041 1.768 1.750 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.818 1.855 -0.042 1.766 1.752 1.764 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 54 6.813 1.855 -0.041 1.764 1.752 1.758 -0.103 -0.105 -0.102 0.007 0.008 0.006 0.007 0.006 55 6.815 1.856 -0.041 1.758 1.757 1.763 -0.102 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 56 6.811 1.856 -0.041 1.758 1.756 1.758 -0.102 -0.107 -0.101 0.007 0.007 0.006 0.007 0.007 57 6.811 1.856 -0.041 1.757 1.755 1.761 -0.101 -0.107 -0.102 0.006 0.007 0.006 0.008 0.007 58 6.831 1.857 -0.045 1.768 1.759 1.774 -0.106 -0.106 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.814 1.856 -0.041 1.757 1.759 1.761 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 60 6.817 1.856 -0.042 1.760 1.758 1.763 -0.103 -0.107 -0.102 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 6.831 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 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.770 1.765 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 1.766 -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 1.768 -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 -0.041 1.766 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 1.748 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 1.765 1.748 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 1.736 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 1.736 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 11.136 0.334 0.236 1.963 1.979 1.967 1.978 1.954 0.010 0.008 0.009 0.008 0.010 0.228 0.227 0.227 14 11.132 0.305 0.258 1.960 1.970 1.962 1.971 1.952 0.010 0.009 0.011 0.010 0.010 0.230 0.239 0.235 15 11.184 0.388 0.238 1.966 1.979 1.969 1.989 1.961 0.010 0.006 0.006 0.003 0.008 0.241 0.213 0.207 16 11.124 0.318 0.248 1.957 1.980 1.966 1.974 1.965 0.009 0.007 0.010 0.009 0.010 0.211 0.229 0.232 17 11.130 0.321 0.244 1.965 1.975 1.967 1.978 1.961 0.009 0.008 0.009 0.007 0.009 0.229 0.229 0.217 18 11.122 0.314 0.250 1.955 1.977 1.965 1.975 1.965 0.010 0.008 0.010 0.009 0.010 0.216 0.231 0.228 19 11.132 0.322 0.248 1.950 1.973 1.961 1.973 1.956 0.011 0.009 0.011 0.009 0.011 0.232 0.233 0.231 20 11.143 0.320 0.248 1.972 1.973 1.972 1.977 1.959 0.008 0.008 0.010 0.007 0.009 0.227 0.234 0.218 21 11.140 0.329 0.244 1.945 1.973 1.965 1.976 1.966 0.010 0.009 0.011 0.009 0.011 0.234 0.234 0.225 22 11.120 0.006 0.451 1.978 1.978 1.984 1.975 1.978 0.006 0.005 0.003 0.005 0.007 0.252 0.238 0.255 23 11.136 0.318 0.250 1.951 1.974 1.966 1.971 1.961 0.010 0.009 0.011 0.009 0.011 0.232 0.235 0.229 24 11.187 0.401 0.239 1.965 1.987 1.967 1.983 1.962 0.009 0.004 0.005 0.004 0.010 0.223 0.203 0.224 37 11.215 0.359 0.242 1.976 1.980 1.974 1.977 1.976 0.004 0.005 0.007 0.005 0.005 0.232 0.234 0.239 38 11.180 0.358 0.225 1.974 1.978 1.972 1.979 1.975 0.006 0.006 0.007 0.005 0.006 0.235 0.225 0.228 39 11.197 0.324 0.260 1.976 1.980 1.972 1.978 1.976 0.004 0.004 0.006 0.005 0.006 0.234 0.235 0.237 40 11.186 0.366 0.221 1.974 1.978 1.972 1.977 1.975 0.006 0.006 0.008 0.006 0.006 0.235 0.226 0.231 41 11.188 0.355 0.229 1.976 1.977 1.974 1.978 1.974 0.005 0.006 0.007 0.005 0.006 0.232 0.227 0.237 42 11.188 0.378 0.214 1.974 1.979 1.974 1.979 1.974 0.006 0.005 0.007 0.005 0.007 0.232 0.223 0.230 43 11.188 0.369 0.220 1.974 1.978 1.973 1.978 1.976 0.006 0.005 0.008 0.005 0.006 0.231 0.224 0.234 44 11.196 0.379 0.214 1.977 1.979 1.975 1.978 1.973 0.006 0.006 0.008 0.006 0.006 0.233 0.229 0.228 45 11.184 0.365 0.221 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.230 0.223 0.235 46 11.194 0.370 0.218 1.976 1.979 1.975 1.979 1.973 0.006 0.005 0.007 0.006 0.006 0.233 0.230 0.230 47 11.192 0.385 0.210 1.973 1.979 1.974 1.979 1.977 0.006 0.006 0.008 0.006 0.006 0.220 0.225 0.237 48 11.200 0.329 0.258 1.977 1.975 1.972 1.981 1.976 0.005 0.005 0.007 0.005 0.004 0.241 0.234 0.230 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 0.228 0.232 62 11.169 0.327 0.239 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.230 0.233 63 11.167 0.328 0.238 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.227 0.232 64 11.173 0.331 0.237 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.230 0.234 65 11.169 0.331 0.237 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 66 11.159 0.322 0.240 1.976 1.979 1.973 1.980 1.975 0.005 0.005 0.007 0.005 0.005 0.229 0.225 0.231 67 11.174 0.339 0.233 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.230 0.229 68 11.176 0.345 0.229 1.976 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.229 0.231 69 11.172 0.342 0.230 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 70 11.177 0.339 0.235 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.230 0.232 0.231 71 11.177 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.231 0.228 72 11.173 0.344 0.229 1.976 1.980 1.973 1.979 1.975 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 0.320 0.245 1.975 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 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 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 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.231 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 0.371 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 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 0.005 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 0.006 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 2.006 0.495 0.034 0.175 0.265 0.173 0.115 0.057 0.122 0.136 0.101 0.056 0.130 0.148 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1484 MB siesta: ============================== Begin CG move = 77 ============================== outcoor: Atomic coordinates (fractional): 0.48167163 0.41994458 0.37818219 1 1 O 0.48451711 0.92014150 0.37493665 1 2 O 0.98589688 0.15503055 0.37922931 1 3 O 0.99573473 0.66020402 0.37725559 1 4 O 0.65221823 0.17251894 0.37609532 1 5 O 0.63582288 0.67912144 0.38195497 1 6 O 0.82816172 0.42426335 0.37780994 1 7 O 0.81744981 0.91597973 0.37662268 1 8 O 0.14250691 0.43275021 0.37672960 1 9 O 0.15223559 0.91247724 0.37836474 1 10 O 0.31817234 0.17434166 0.37537746 1 11 O 0.30997161 0.66491542 0.38308516 1 12 O 0.65188351 0.33989718 0.36842128 2 13 Zn 0.65176334 0.83659789 0.36548978 2 14 Zn 0.99056472 0.31638690 0.37695378 2 15 Zn 0.98437042 0.83664838 0.36726086 2 16 Zn 0.31632122 0.33976290 0.36653878 2 17 Zn 0.31897714 0.83144122 0.36820805 2 18 Zn 0.48516219 0.08873302 0.36558538 2 19 Zn 0.48377476 0.58604850 0.36720182 2 20 Zn 0.15726399 0.07653789 0.36678994 2 21 Zn -0.01694369 0.50994255 0.34507049 2 22 Zn 0.81492379 0.08419602 0.36593213 2 23 Zn 0.80035091 0.59334223 0.37991512 2 24 Zn 0.64688827 0.33967204 0.32520760 1 25 O 0.65316170 0.83039602 0.32296403 1 26 O 0.98531363 0.34358453 0.32465544 1 27 O 0.98515214 0.83995367 0.32410057 1 28 O 0.32130295 0.33088648 0.32350041 1 29 O 0.31637417 0.82680979 0.32422919 1 30 O 0.48751689 0.08307249 0.32186616 1 31 O 0.48723287 0.58443904 0.32445651 1 32 O 0.14940952 0.08500742 0.32303724 1 33 O 0.14120700 0.58493966 0.32249965 1 34 O 0.81858608 0.08916570 0.32206166 1 35 O 0.82403358 0.58569379 0.32372062 1 36 O 0.80624367 0.41423891 0.30887364 2 37 Zn 0.81738390 0.92120328 0.30935797 2 38 Zn 0.16112009 0.41048222 0.30823994 2 39 Zn 0.15289187 0.91615304 0.30972974 2 40 Zn 0.48333134 0.42016136 0.30978287 2 41 Zn 0.48332205 0.91300993 0.31026835 2 42 Zn 0.65084326 0.17209708 0.30891436 2 43 Zn 0.65258641 0.66354202 0.30927417 2 44 Zn 0.31813258 0.16408227 0.30900780 2 45 Zn 0.31723439 0.66207823 0.30876641 2 46 Zn 0.98481401 0.17433146 0.30951440 2 47 Zn 0.97353646 0.68148345 0.30677656 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 0.15746586 0.58983033 0.38067538 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 -7.3806 D Electric field for dipole correction = 0.000000 -0.000000 0.002040 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.7710 -117981.3995 -117981.4812 0.0610 -5.1909 Dipole moment in unit cell = -0.0000 0.0000 -36.1240 D Electric field for dipole correction = 0.000000 -0.000000 0.009985 Ry/Bohr/e siesta: 2 -118134.6922 -117977.6558 -117977.7464 2.9500 -2.3768 Dipole moment in unit cell = -0.0000 0.0000 -7.6793 D Electric field for dipole correction = 0.000000 -0.000000 0.002123 Ry/Bohr/e siesta: 3 -117981.7269 -117981.3905 -117981.4874 0.0615 -5.1691 Dipole moment in unit cell = -0.0000 0.0000 -7.7794 D Electric field for dipole correction = 0.000000 -0.000000 0.002150 Ry/Bohr/e siesta: 4 -117981.7193 -117981.3888 -117981.4762 0.0519 -5.1595 Dipole moment in unit cell = -0.0000 0.0000 -7.9554 D Electric field for dipole correction = 0.000000 -0.000000 0.002199 Ry/Bohr/e siesta: 5 -117981.7082 -117981.3912 -117981.4755 0.0480 -5.1366 Dipole moment in unit cell = -0.0000 0.0000 -7.9396 D Electric field for dipole correction = 0.000000 -0.000000 0.002195 Ry/Bohr/e siesta: 6 -117981.7041 -117981.3970 -117981.4771 0.0464 -5.1373 Dipole moment in unit cell = -0.0000 0.0000 -7.7257 D Electric field for dipole correction = 0.000000 -0.000000 0.002135 Ry/Bohr/e siesta: 7 -117981.6931 -117981.4460 -117981.5265 0.0340 -5.1514 Dipole moment in unit cell = -0.0000 0.0000 -7.9790 D Electric field for dipole correction = 0.000000 -0.000000 0.002205 Ry/Bohr/e siesta: 8 -117981.6901 -117981.4569 -117981.5417 0.0294 -5.1202 Dipole moment in unit cell = -0.0000 0.0000 -8.0838 D Electric field for dipole correction = 0.000000 -0.000000 0.002234 Ry/Bohr/e siesta: 9 -117981.6945 -117981.4786 -117981.5569 0.0319 -5.1066 Dipole moment in unit cell = -0.0000 0.0000 -8.0267 D Electric field for dipole correction = 0.000000 -0.000000 0.002219 Ry/Bohr/e siesta: 10 -117981.6961 -117981.4987 -117981.5743 0.0377 -5.1119 Dipole moment in unit cell = -0.0000 0.0000 -7.8850 D Electric field for dipole correction = 0.000000 -0.000000 0.002179 Ry/Bohr/e siesta: 11 -117981.6885 -117981.5256 -117981.6024 0.0240 -5.1290 Dipole moment in unit cell = -0.0000 0.0000 -7.8656 D Electric field for dipole correction = 0.000000 -0.000000 0.002174 Ry/Bohr/e siesta: 12 -117981.6867 -117981.5326 -117981.6119 0.0142 -5.1313 Dipole moment in unit cell = -0.0000 0.0000 -7.7919 D Electric field for dipole correction = 0.000000 -0.000000 0.002154 Ry/Bohr/e siesta: 13 -117981.6852 -117981.5485 -117981.6280 0.0257 -5.1408 Dipole moment in unit cell = -0.0000 0.0000 -7.7681 D Electric field for dipole correction = 0.000000 -0.000000 0.002147 Ry/Bohr/e siesta: 14 -117981.6840 -117981.5536 -117981.6340 0.0159 -5.1433 Dipole moment in unit cell = -0.0000 0.0000 -7.8273 D Electric field for dipole correction = 0.000000 -0.000000 0.002163 Ry/Bohr/e siesta: 15 -117981.6818 -117981.5686 -117981.6499 0.0082 -5.1384 Dipole moment in unit cell = -0.0000 0.0000 -7.8467 D Electric field for dipole correction = 0.000000 -0.000000 0.002169 Ry/Bohr/e siesta: 16 -117981.6802 -117981.5835 -117981.6636 0.0088 -5.1378 Dipole moment in unit cell = -0.0000 0.0000 -7.8617 D Electric field for dipole correction = 0.000000 -0.000000 0.002173 Ry/Bohr/e siesta: 17 -117981.6799 -117981.5982 -117981.6788 0.0050 -5.1374 Dipole moment in unit cell = -0.0000 0.0000 -7.8897 D Electric field for dipole correction = 0.000000 -0.000000 0.002181 Ry/Bohr/e siesta: 18 -117981.6797 -117981.6086 -117981.6888 0.0041 -5.1347 Dipole moment in unit cell = -0.0000 0.0000 -7.8809 D Electric field for dipole correction = 0.000000 -0.000000 0.002178 Ry/Bohr/e siesta: 19 -117981.6792 -117981.6158 -117981.6957 0.0040 -5.1361 Dipole moment in unit cell = -0.0000 0.0000 -7.8990 D Electric field for dipole correction = 0.000000 -0.000000 0.002183 Ry/Bohr/e siesta: 20 -117981.6792 -117981.6236 -117981.7038 0.0075 -5.1346 Dipole moment in unit cell = -0.0000 0.0000 -7.9250 D Electric field for dipole correction = 0.000000 -0.000000 0.002190 Ry/Bohr/e siesta: 21 -117981.6793 -117981.6370 -117981.7169 0.0039 -5.1317 Dipole moment in unit cell = -0.0000 0.0000 -7.9082 D Electric field for dipole correction = 0.000000 -0.000000 0.002186 Ry/Bohr/e siesta: 22 -117981.6789 -117981.6445 -117981.7241 0.0012 -5.1341 Dipole moment in unit cell = -0.0000 0.0000 -7.9121 D Electric field for dipole correction = 0.000000 -0.000000 0.002187 Ry/Bohr/e siesta: 23 -117981.6789 -117981.6438 -117981.7239 0.0012 -5.1336 Dipole moment in unit cell = -0.0000 0.0000 -7.9126 D Electric field for dipole correction = 0.000000 -0.000000 0.002187 Ry/Bohr/e siesta: 24 -117981.6789 -117981.6440 -117981.7240 0.0012 -5.1337 Dipole moment in unit cell = -0.0000 0.0000 -7.9034 D Electric field for dipole correction = 0.000000 -0.000000 0.002185 Ry/Bohr/e siesta: 25 -117981.6788 -117981.6460 -117981.7260 0.0011 -5.1348 Dipole moment in unit cell = -0.0000 0.0000 -7.9057 D Electric field for dipole correction = 0.000000 -0.000000 0.002185 Ry/Bohr/e siesta: 26 -117981.6789 -117981.6477 -117981.7279 0.0010 -5.1346 Dipole moment in unit cell = -0.0000 0.0000 -7.9026 D Electric field for dipole correction = 0.000000 -0.000000 0.002184 Ry/Bohr/e siesta: 27 -117981.6788 -117981.6496 -117981.7297 0.0010 -5.1349 Dipole moment in unit cell = -0.0000 0.0000 -7.9025 D Electric field for dipole correction = 0.000000 -0.000000 0.002184 Ry/Bohr/e siesta: 28 -117981.6789 -117981.6520 -117981.7321 0.0009 -5.1348 Dipole moment in unit cell = -0.0000 0.0000 -7.9020 D Electric field for dipole correction = 0.000000 -0.000000 0.002184 Ry/Bohr/e siesta: 29 -117981.6788 -117981.6581 -117981.7382 0.0010 -5.1349 Dipole moment in unit cell = -0.0000 0.0000 -7.9040 D Electric field for dipole correction = 0.000000 -0.000000 0.002185 Ry/Bohr/e siesta: 30 -117981.6789 -117981.6622 -117981.7423 0.0010 -5.1348 Dipole moment in unit cell = -0.0000 0.0000 -7.9012 D Electric field for dipole correction = 0.000000 -0.000000 0.002184 Ry/Bohr/e siesta: 31 -117981.6789 -117981.6680 -117981.7481 0.0009 -5.1350 Dipole moment in unit cell = -0.0000 0.0000 -7.9017 D Electric field for dipole correction = 0.000000 -0.000000 0.002184 Ry/Bohr/e siesta: 32 -117981.6789 -117981.6687 -117981.7488 0.0009 -5.1349 Dipole moment in unit cell = -0.0000 0.0000 -7.9003 D Electric field for dipole correction = 0.000000 -0.000000 0.002184 Ry/Bohr/e siesta: 33 -117981.6789 -117981.6723 -117981.7523 0.0004 -5.1350 Dipole moment in unit cell = -0.0000 0.0000 -7.9010 D Electric field for dipole correction = 0.000000 -0.000000 0.002184 Ry/Bohr/e siesta: E_KS(eV) = -117981.6725 siesta: Atomic forces (eV/Ang): 1 0.155324 0.199213 -0.021837 2 -0.073838 0.239117 -0.153532 3 0.191282 -0.899117 -0.052012 4 -0.015396 -0.512195 0.158212 5 0.001868 -0.270044 -0.038172 6 0.181800 -0.180808 -0.011915 7 0.353662 -0.140019 -0.310412 8 -0.015194 0.187472 -0.137562 9 0.201188 0.743467 0.104542 10 0.032052 0.080689 -0.070788 11 -0.309385 -0.494967 0.024883 12 0.085405 -0.227366 -0.336345 13 -0.016751 0.086957 -0.029498 14 -0.205677 0.163912 0.213366 15 -0.471846 0.978145 0.040407 16 0.183392 0.100679 -0.066440 17 0.300895 -0.039504 -0.094300 18 -0.136957 -0.318014 -0.163186 19 -0.036673 -0.158847 0.115919 20 -0.221837 0.255422 0.478784 21 -0.035322 0.443271 0.179785 22 -0.173327 -0.386732 0.018400 23 0.243862 -0.104368 -0.005422 24 -0.261133 0.361745 0.450706 25 0.009826 -0.600951 -0.286221 26 0.079581 0.015018 -0.134378 27 -0.118096 0.138670 -0.039884 28 -0.284583 -0.231607 -0.038923 29 -0.067707 0.059675 0.054952 30 0.074618 0.122895 -0.030920 31 -0.123399 -0.051453 0.110853 32 -0.437049 0.315406 -0.175555 33 0.068047 0.028400 0.004720 34 -0.067733 -0.217415 0.044403 35 -0.080849 -0.007793 0.197453 36 -0.156076 -0.244740 -0.001029 37 0.439896 -0.148691 -0.074125 38 -0.026345 0.047858 0.145863 39 -0.197034 0.540274 0.038220 40 0.083741 0.090193 -0.064641 41 0.087743 -0.105078 -0.138613 42 0.001870 -0.076462 -0.094746 43 -0.033272 0.078051 0.122114 44 -0.100525 0.053436 -0.086155 45 -0.018414 -0.124699 0.024252 46 -0.135716 0.140480 0.305428 47 0.122950 -0.176410 -0.045033 48 0.684343 0.039465 0.259129 49 -0.062080 0.028132 0.241300 50 0.039321 -0.055811 0.229416 51 0.047749 0.004385 -0.082533 52 -0.001859 -0.058425 0.373190 53 0.005766 0.081527 0.455894 54 -0.030733 -0.071215 0.436569 55 0.024141 0.166839 0.465382 56 0.071580 -0.103662 0.689527 57 0.016243 0.177740 0.559721 58 -0.053905 0.095423 -0.199452 59 -0.033592 0.068142 0.462560 60 -0.025021 -0.105609 0.554909 61 -0.005110 0.056448 0.120107 62 -0.087422 0.012889 -0.040219 63 0.000884 -0.010925 0.148807 64 0.016997 0.052231 -0.018989 65 0.013858 0.041733 0.116392 66 0.061069 0.023942 0.077863 67 0.054822 -0.134099 -0.142106 68 0.057340 0.044844 -0.043736 69 0.002289 -0.118109 -0.093252 70 0.017270 0.136619 -0.191378 71 -0.055234 -0.109893 -0.178923 72 -0.061999 0.039370 -0.015399 73 0.005595 0.002391 -0.042256 74 0.018499 0.003724 0.007540 75 0.006109 0.008252 -0.056232 76 0.002994 0.010308 -0.016463 77 -0.006618 -0.000111 -0.050083 78 -0.019453 0.007892 0.015411 79 -0.001220 0.019861 0.011746 80 -0.010126 -0.018084 0.002383 81 -0.002031 0.029335 0.025107 82 0.000673 -0.015465 0.024443 83 0.005403 0.019380 0.016422 84 0.011902 -0.015452 0.009962 85 0.002378 0.023648 0.098681 86 -0.001893 0.046296 0.061946 87 0.002731 0.030245 0.108134 88 0.007912 0.046335 0.086623 89 -0.007169 0.023846 0.105220 90 -0.008825 0.044904 0.091968 91 0.006357 -0.028828 -0.111300 92 0.006654 -0.008870 -0.107295 93 -0.004786 -0.026003 -0.117039 94 -0.006127 -0.012115 -0.107984 95 -0.002604 -0.023515 -0.111380 96 -0.001131 -0.003783 -0.094576 97 -0.001305 0.024453 0.152031 98 -0.001733 0.018006 0.160187 99 -0.000422 0.026396 0.156560 100 0.000692 0.020128 0.162979 101 0.002211 0.024155 0.152712 102 0.002397 0.018549 0.159614 103 0.003323 -0.015284 0.018990 104 0.003641 -0.019717 0.014964 105 -0.001228 -0.015747 0.014398 106 -0.000892 -0.020094 0.010497 107 -0.001711 -0.013582 0.019554 108 -0.001626 -0.018856 0.015982 109 -0.000078 -0.171109 -0.167009 110 0.000660 -0.169349 -0.171681 111 0.001661 -0.169998 -0.168213 112 0.001003 -0.167755 -0.173384 113 -0.002608 -0.169271 -0.169353 114 -0.002563 -0.168940 -0.173029 115 -0.000707 0.066936 -0.204680 116 -0.001081 0.072650 -0.204449 117 -0.001755 0.066463 -0.202110 118 -0.001877 0.070336 -0.203699 119 0.002180 0.064072 -0.203874 120 0.001131 0.072210 -0.202601 121 -0.000144 0.067840 -0.342407 122 -0.000333 0.065979 -0.338918 123 0.000598 0.068745 -0.336436 124 0.000752 0.066862 -0.335381 125 -0.000513 0.067396 -0.349803 126 -0.000202 0.064488 -0.349989 127 -0.000019 -0.029993 -0.205430 128 -0.000014 -0.030682 -0.207643 129 0.000113 -0.030783 -0.210352 130 0.000034 -0.031049 -0.209883 131 -0.000088 -0.028784 -0.197072 132 -0.000089 -0.028997 -0.196062 133 0.315608 0.084167 -0.347501 ---------------------------------------- Tot 0.095826 -0.050820 -0.665113 ---------------------------------------- Max 0.978145 Res 0.181255 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.978145 constrained Stress-tensor-Voigt (kbar): -18.29 -17.95 -8.22 -0.36 -0.23 -0.18 (Free)E + p*V (eV/cell) -117932.7210 Target enthalpy (eV/cell) -117981.7526 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 1.851 -0.028 1.628 1.894 1.668 -0.077 -0.139 -0.078 0.006 0.006 0.004 0.006 0.006 2 6.730 1.848 -0.025 1.642 1.868 1.652 -0.076 -0.132 -0.076 0.006 0.006 0.004 0.006 0.007 3 6.763 1.847 -0.028 1.649 1.925 1.626 -0.065 -0.138 -0.082 0.007 0.006 0.004 0.005 0.007 4 6.778 1.810 -0.020 1.716 1.812 1.717 -0.092 -0.099 -0.092 0.008 0.006 0.003 0.004 0.005 5 6.734 1.851 -0.026 1.647 1.892 1.627 -0.075 -0.135 -0.075 0.006 0.006 0.004 0.006 0.007 6 6.759 1.855 -0.031 1.633 1.896 1.660 -0.077 -0.133 -0.074 0.006 0.006 0.004 0.006 0.007 7 6.776 1.855 -0.036 1.646 1.898 1.691 -0.080 -0.134 -0.094 0.006 0.006 0.003 0.006 0.007 8 6.740 1.853 -0.028 1.658 1.881 1.632 -0.080 -0.134 -0.072 0.007 0.006 0.004 0.006 0.006 9 6.780 1.805 -0.019 1.707 1.825 1.719 -0.091 -0.102 -0.091 0.004 0.005 0.003 0.005 0.010 10 6.749 1.852 -0.028 1.681 1.878 1.626 -0.079 -0.137 -0.074 0.007 0.006 0.004 0.006 0.006 11 6.735 1.849 -0.026 1.650 1.894 1.627 -0.074 -0.135 -0.078 0.006 0.006 0.004 0.006 0.007 12 6.772 1.800 -0.010 1.690 1.792 1.729 -0.075 -0.089 -0.090 0.008 0.004 0.004 0.005 0.005 25 6.801 1.862 -0.043 1.756 1.746 1.750 -0.102 -0.107 -0.095 0.006 0.008 0.006 0.008 0.006 26 6.801 1.860 -0.042 1.748 1.753 1.756 -0.101 -0.107 -0.102 0.006 0.008 0.005 0.008 0.007 27 6.799 1.882 -0.052 1.714 1.794 1.748 -0.104 -0.114 -0.102 0.009 0.006 0.007 0.006 0.006 28 6.804 1.860 -0.042 1.761 1.747 1.750 -0.099 -0.107 -0.100 0.006 0.007 0.006 0.008 0.006 29 6.809 1.861 -0.043 1.753 1.756 1.755 -0.102 -0.108 -0.098 0.007 0.008 0.006 0.008 0.007 30 6.784 1.858 -0.038 1.744 1.741 1.746 -0.098 -0.104 -0.098 0.006 0.007 0.005 0.007 0.006 31 6.799 1.860 -0.041 1.750 1.755 1.750 -0.100 -0.108 -0.099 0.006 0.008 0.005 0.007 0.007 32 6.803 1.859 -0.042 1.759 1.751 1.749 -0.101 -0.105 -0.100 0.007 0.008 0.006 0.008 0.006 33 6.792 1.859 -0.040 1.749 1.754 1.740 -0.099 -0.107 -0.097 0.006 0.007 0.005 0.007 0.006 34 6.772 1.874 -0.046 1.743 1.769 1.706 -0.102 -0.102 -0.099 0.006 0.005 0.005 0.005 0.007 35 6.803 1.860 -0.042 1.746 1.766 1.748 -0.099 -0.110 -0.099 0.006 0.008 0.005 0.007 0.007 36 6.812 1.880 -0.054 1.748 1.805 1.724 -0.106 -0.117 -0.103 0.007 0.006 0.007 0.006 0.008 49 6.824 1.856 -0.043 1.770 1.752 1.768 -0.105 -0.103 -0.105 0.007 0.008 0.006 0.008 0.007 50 6.822 1.855 -0.042 1.771 1.753 1.765 -0.106 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.830 1.856 -0.044 1.774 1.755 1.770 -0.107 -0.103 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.817 1.855 -0.041 1.768 1.751 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.817 1.854 -0.042 1.765 1.752 1.764 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.007 54 6.814 1.855 -0.041 1.765 1.753 1.759 -0.103 -0.105 -0.102 0.007 0.008 0.006 0.007 0.006 55 6.815 1.856 -0.041 1.757 1.757 1.764 -0.102 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 56 6.813 1.856 -0.041 1.759 1.757 1.759 -0.102 -0.107 -0.101 0.007 0.008 0.006 0.008 0.007 57 6.812 1.856 -0.041 1.757 1.757 1.760 -0.101 -0.108 -0.102 0.006 0.007 0.006 0.008 0.007 58 6.832 1.857 -0.045 1.770 1.759 1.775 -0.107 -0.106 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.815 1.856 -0.041 1.758 1.759 1.761 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 60 6.816 1.856 -0.042 1.761 1.756 1.763 -0.103 -0.107 -0.102 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 6.831 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 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.770 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 1.772 1.763 1.768 -0.108 -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 -0.041 1.766 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 1.748 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 1.765 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 1.736 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 11.135 0.335 0.234 1.963 1.979 1.967 1.978 1.953 0.010 0.007 0.009 0.008 0.010 0.228 0.226 0.226 14 11.133 0.302 0.260 1.961 1.969 1.962 1.970 1.954 0.010 0.009 0.011 0.010 0.010 0.231 0.240 0.236 15 11.169 0.390 0.240 1.964 1.980 1.967 1.990 1.959 0.011 0.007 0.005 0.003 0.008 0.235 0.206 0.204 16 11.120 0.314 0.249 1.957 1.980 1.966 1.974 1.964 0.009 0.007 0.010 0.009 0.010 0.212 0.229 0.232 17 11.128 0.316 0.248 1.965 1.975 1.967 1.978 1.959 0.010 0.008 0.009 0.007 0.009 0.229 0.230 0.218 18 11.125 0.317 0.249 1.955 1.977 1.965 1.974 1.964 0.010 0.008 0.010 0.009 0.010 0.218 0.231 0.228 19 11.137 0.328 0.245 1.951 1.974 1.962 1.974 1.958 0.011 0.009 0.011 0.009 0.011 0.232 0.232 0.231 20 11.143 0.318 0.249 1.973 1.971 1.972 1.976 1.959 0.008 0.008 0.010 0.007 0.009 0.227 0.234 0.220 21 11.150 0.337 0.241 1.948 1.973 1.966 1.975 1.967 0.010 0.009 0.010 0.008 0.010 0.235 0.234 0.225 22 11.118 0.013 0.445 1.977 1.978 1.983 1.975 1.978 0.007 0.005 0.003 0.006 0.007 0.251 0.237 0.253 23 11.142 0.326 0.246 1.951 1.973 1.967 1.972 1.963 0.010 0.009 0.011 0.009 0.010 0.231 0.235 0.229 24 11.190 0.415 0.235 1.965 1.988 1.966 1.984 1.963 0.009 0.004 0.004 0.004 0.010 0.221 0.195 0.225 37 11.215 0.349 0.249 1.976 1.980 1.974 1.976 1.976 0.004 0.005 0.007 0.005 0.005 0.232 0.235 0.242 38 11.181 0.358 0.225 1.974 1.979 1.972 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.235 0.226 0.228 39 11.208 0.341 0.251 1.976 1.980 1.973 1.978 1.976 0.004 0.004 0.006 0.005 0.006 0.234 0.235 0.240 40 11.186 0.368 0.220 1.973 1.978 1.972 1.978 1.975 0.006 0.006 0.008 0.006 0.006 0.234 0.225 0.232 41 11.185 0.347 0.234 1.976 1.977 1.974 1.978 1.974 0.005 0.006 0.007 0.005 0.006 0.232 0.227 0.238 42 11.188 0.378 0.214 1.974 1.979 1.974 1.979 1.974 0.006 0.005 0.007 0.005 0.007 0.232 0.223 0.230 43 11.191 0.375 0.216 1.974 1.978 1.973 1.979 1.976 0.006 0.005 0.008 0.006 0.006 0.231 0.223 0.234 44 11.190 0.365 0.221 1.977 1.979 1.975 1.978 1.973 0.006 0.006 0.008 0.006 0.006 0.233 0.230 0.228 45 11.185 0.367 0.220 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.230 0.223 0.235 46 11.196 0.376 0.215 1.977 1.979 1.975 1.978 1.973 0.006 0.005 0.007 0.006 0.006 0.233 0.229 0.228 47 11.190 0.378 0.213 1.972 1.979 1.974 1.979 1.977 0.006 0.006 0.008 0.006 0.006 0.223 0.226 0.236 48 11.200 0.331 0.257 1.977 1.976 1.972 1.980 1.976 0.005 0.005 0.007 0.005 0.004 0.241 0.234 0.230 61 11.167 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 0.227 0.232 62 11.169 0.326 0.240 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.230 0.232 63 11.167 0.328 0.238 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.227 0.232 64 11.173 0.330 0.238 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.231 0.234 65 11.169 0.331 0.237 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 66 11.161 0.324 0.239 1.976 1.979 1.973 1.980 1.975 0.005 0.005 0.007 0.005 0.005 0.229 0.226 0.231 67 11.174 0.340 0.233 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.228 68 11.175 0.345 0.229 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.229 0.231 69 11.172 0.343 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.232 0.228 0.228 70 11.176 0.338 0.235 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 71 11.178 0.342 0.232 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.006 0.005 0.006 0.233 0.231 0.228 72 11.173 0.344 0.229 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 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.245 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 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.231 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 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.231 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 0.227 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 0.371 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 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 0.005 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 0.201 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 2.032 0.494 0.034 0.171 0.275 0.172 0.118 0.055 0.126 0.142 0.105 0.060 0.131 0.151 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1487 MB siesta: ============================== Begin CG move = 78 ============================== outcoor: Atomic coordinates (fractional): 0.48206478 0.42035840 0.37803241 1 1 O 0.48440513 0.92061705 0.37475769 1 2 O 0.98620854 0.15627109 0.37852157 1 3 O 0.99677370 0.65921394 0.37713798 1 4 O 0.65187759 0.17174797 0.37609394 1 5 O 0.63709455 0.67898173 0.38178165 1 6 O 0.82592866 0.42384704 0.37842737 1 7 O 0.81789536 0.91683285 0.37653864 1 8 O 0.14445171 0.43498817 0.37612151 1 9 O 0.15218622 0.91270664 0.37843758 1 10 O 0.31728035 0.17360613 0.37537986 1 11 O 0.31191395 0.66618865 0.38380636 1 12 O 0.65146751 0.33953652 0.36856841 2 13 Zn 0.65159595 0.83711165 0.36578436 2 14 Zn 0.98705419 0.31935026 0.37577457 2 15 Zn 0.98459018 0.83659923 0.36735637 2 16 Zn 0.31651369 0.33958152 0.36634921 2 17 Zn 0.31889461 0.83120886 0.36843961 2 18 Zn 0.48471238 0.08854759 0.36557308 2 19 Zn 0.48390492 0.58665434 0.36759365 2 20 Zn 0.15596663 0.07700625 0.36689188 2 21 Zn -0.01238758 0.51086914 0.34485015 2 22 Zn 0.81556488 0.08493248 0.36586723 2 23 Zn 0.80064314 0.59287822 0.37906507 2 24 Zn 0.64767711 0.33841966 0.32504554 1 25 O 0.65340247 0.83005139 0.32302112 1 26 O 0.98610509 0.34419509 0.32482674 1 27 O 0.98477120 0.84048640 0.32424763 1 28 O 0.32086409 0.33076571 0.32344088 1 29 O 0.31643157 0.82722942 0.32446292 1 30 O 0.48705687 0.08273579 0.32189116 1 31 O 0.48581809 0.58439179 0.32440471 1 32 O 0.14957898 0.08437022 0.32302421 1 33 O 0.14055116 0.58501795 0.32150639 1 34 O 0.81833788 0.08936720 0.32215863 1 35 O 0.82449938 0.58497918 0.32415743 1 36 O 0.80752701 0.41382927 0.30891856 2 37 Zn 0.81692185 0.92171373 0.30942816 2 38 Zn 0.16134845 0.41143396 0.30811255 2 39 Zn 0.15312928 0.91570622 0.30974437 2 40 Zn 0.48360903 0.41886462 0.30976375 2 41 Zn 0.48350781 0.91280670 0.31035740 2 42 Zn 0.65036572 0.17173882 0.30889219 2 43 Zn 0.65201533 0.66325389 0.30937665 2 44 Zn 0.31813499 0.16401540 0.30904740 2 45 Zn 0.31739833 0.66291237 0.30880383 2 46 Zn 0.98522572 0.17386569 0.30950989 2 47 Zn 0.97439167 0.68288974 0.30685394 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 0.15968560 0.59128589 0.38149128 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 -7.3767 D Electric field for dipole correction = 0.000000 -0.000000 0.002039 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.7517 -117981.8232 -117981.9032 0.0745 -5.1420 Dipole moment in unit cell = -0.0000 0.0000 -24.7741 D Electric field for dipole correction = 0.000000 -0.000000 0.006848 Ry/Bohr/e siesta: 2 -118011.6378 -117980.1167 -117980.2071 1.8404 -2.7017 Dipole moment in unit cell = -0.0000 0.0000 -7.6282 D Electric field for dipole correction = 0.000000 -0.000000 0.002108 Ry/Bohr/e siesta: 3 -117981.7315 -117981.8120 -117981.8745 0.0757 -5.1241 Dipole moment in unit cell = -0.0000 0.0000 -7.7281 D Electric field for dipole correction = 0.000000 -0.000000 0.002136 Ry/Bohr/e siesta: 4 -117981.7287 -117981.8050 -117981.8899 0.0748 -5.1172 Dipole moment in unit cell = -0.0000 0.0000 -7.8458 D Electric field for dipole correction = 0.000000 -0.000000 0.002169 Ry/Bohr/e siesta: 5 -117981.7263 -117981.7916 -117981.8737 0.0709 -5.1115 Dipole moment in unit cell = -0.0000 0.0000 -7.7964 D Electric field for dipole correction = 0.000000 -0.000000 0.002155 Ry/Bohr/e siesta: 6 -117981.7221 -117981.7843 -117981.8637 0.0655 -5.1223 Dipole moment in unit cell = -0.0000 0.0000 -7.6267 D Electric field for dipole correction = 0.000000 -0.000000 0.002108 Ry/Bohr/e siesta: 7 -117981.7248 -117981.7404 -117981.8210 0.0427 -5.1578 Dipole moment in unit cell = -0.0000 0.0000 -7.8918 D Electric field for dipole correction = 0.000000 -0.000000 0.002181 Ry/Bohr/e siesta: 8 -117981.7235 -117981.6910 -117981.7767 0.0230 -5.1462 Dipole moment in unit cell = -0.0000 0.0000 -7.9804 D Electric field for dipole correction = 0.000000 -0.000000 0.002206 Ry/Bohr/e siesta: 9 -117981.7234 -117981.6784 -117981.7574 0.0306 -5.1338 Dipole moment in unit cell = -0.0000 0.0000 -7.9485 D Electric field for dipole correction = 0.000000 -0.000000 0.002197 Ry/Bohr/e siesta: 10 -117981.7215 -117981.6703 -117981.7479 0.0330 -5.1350 Dipole moment in unit cell = -0.0000 0.0000 -7.9363 D Electric field for dipole correction = 0.000000 -0.000000 0.002194 Ry/Bohr/e siesta: 11 -117981.7182 -117981.6659 -117981.7449 0.0209 -5.1335 Dipole moment in unit cell = -0.0000 0.0000 -7.9213 D Electric field for dipole correction = 0.000000 -0.000000 0.002189 Ry/Bohr/e siesta: 12 -117981.7151 -117981.6622 -117981.7418 0.0113 -5.1292 Dipole moment in unit cell = -0.0000 0.0000 -7.8833 D Electric field for dipole correction = 0.000000 -0.000000 0.002179 Ry/Bohr/e siesta: 13 -117981.7136 -117981.6624 -117981.7429 0.0075 -5.1312 Dipole moment in unit cell = -0.0000 0.0000 -7.8700 D Electric field for dipole correction = 0.000000 -0.000000 0.002175 Ry/Bohr/e siesta: 14 -117981.7132 -117981.6653 -117981.7468 0.0056 -5.1298 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: 15 -117981.7129 -117981.6672 -117981.7485 0.0037 -5.1308 Dipole moment in unit cell = -0.0000 0.0000 -7.8675 D Electric field for dipole correction = 0.000000 -0.000000 0.002175 Ry/Bohr/e siesta: 16 -117981.7131 -117981.6731 -117981.7547 0.0090 -5.1278 Dipole moment in unit cell = -0.0000 0.0000 -7.8506 D Electric field for dipole correction = 0.000000 -0.000000 0.002170 Ry/Bohr/e siesta: 17 -117981.7127 -117981.6776 -117981.7584 0.0048 -5.1288 Dipole moment in unit cell = -0.0000 0.0000 -7.8421 D Electric field for dipole correction = 0.000000 -0.000000 0.002168 Ry/Bohr/e siesta: 18 -117981.7127 -117981.6819 -117981.7632 0.0021 -5.1291 Dipole moment in unit cell = -0.0000 0.0000 -7.8443 D Electric field for dipole correction = 0.000000 -0.000000 0.002168 Ry/Bohr/e siesta: 19 -117981.7130 -117981.6855 -117981.7668 0.0052 -5.1292 Dipole moment in unit cell = -0.0000 0.0000 -7.8507 D Electric field for dipole correction = 0.000000 -0.000000 0.002170 Ry/Bohr/e siesta: 20 -117981.7130 -117981.6872 -117981.7681 0.0049 -5.1287 Dipole moment in unit cell = -0.0000 0.0000 -7.8540 D Electric field for dipole correction = 0.000000 -0.000000 0.002171 Ry/Bohr/e siesta: 21 -117981.7127 -117981.6959 -117981.7767 0.0011 -5.1283 Dipole moment in unit cell = -0.0000 0.0000 -7.8548 D Electric field for dipole correction = 0.000000 -0.000000 0.002171 Ry/Bohr/e siesta: 22 -117981.7127 -117981.6966 -117981.7775 0.0013 -5.1283 Dipole moment in unit cell = -0.0000 0.0000 -7.8550 D Electric field for dipole correction = 0.000000 -0.000000 0.002171 Ry/Bohr/e siesta: 23 -117981.7126 -117981.6972 -117981.7782 0.0006 -5.1285 Dipole moment in unit cell = -0.0000 0.0000 -7.8542 D Electric field for dipole correction = 0.000000 -0.000000 0.002171 Ry/Bohr/e siesta: 24 -117981.7126 -117981.6982 -117981.7793 0.0006 -5.1285 Dipole moment in unit cell = -0.0000 0.0000 -7.8543 D Electric field for dipole correction = 0.000000 -0.000000 0.002171 Ry/Bohr/e siesta: 25 -117981.7126 -117981.6990 -117981.7800 0.0006 -5.1284 Dipole moment in unit cell = -0.0000 0.0000 -7.8557 D Electric field for dipole correction = 0.000000 -0.000000 0.002171 Ry/Bohr/e siesta: 26 -117981.7125 -117981.7001 -117981.7811 0.0007 -5.1285 Dipole moment in unit cell = -0.0000 0.0000 -7.8560 D Electric field for dipole correction = 0.000000 -0.000000 0.002171 Ry/Bohr/e siesta: 27 -117981.7125 -117981.7031 -117981.7842 0.0005 -5.1286 Dipole moment in unit cell = -0.0000 0.0000 -7.8558 D Electric field for dipole correction = 0.000000 -0.000000 0.002171 Ry/Bohr/e siesta: 28 -117981.7125 -117981.7060 -117981.7871 0.0009 -5.1286 Dipole moment in unit cell = -0.0000 0.0000 -7.8536 D Electric field for dipole correction = 0.000000 -0.000000 0.002171 Ry/Bohr/e siesta: 29 -117981.7125 -117981.7071 -117981.7881 0.0005 -5.1289 Dipole moment in unit cell = -0.0000 0.0000 -7.8555 D Electric field for dipole correction = 0.000000 -0.000000 0.002171 Ry/Bohr/e siesta: 30 -117981.7126 -117981.7081 -117981.7892 0.0003 -5.1287 Dipole moment in unit cell = -0.0000 0.0000 -7.8553 D Electric field for dipole correction = 0.000000 -0.000000 0.002171 Ry/Bohr/e siesta: E_KS(eV) = -117981.7083 siesta: Atomic forces (eV/Ang): 1 0.035156 0.126353 -0.002535 2 -0.096878 0.149211 -0.111357 3 0.170682 -0.432093 -0.018627 4 0.067132 -0.395511 0.158734 5 0.006914 -0.200118 -0.039861 6 0.140546 -0.098854 0.019525 7 0.315313 -0.131431 -0.354798 8 -0.043730 0.146286 -0.120956 9 0.035002 0.641510 0.189278 10 0.040393 0.068070 -0.062851 11 -0.206106 -0.340581 0.007434 12 0.075229 -0.222819 -0.203717 13 0.008088 0.022433 -0.036164 14 -0.116426 0.130424 0.054300 15 -0.446127 0.355612 0.258111 16 0.135513 0.087708 -0.057320 17 0.322874 -0.102944 -0.090574 18 -0.117737 -0.187173 -0.160739 19 -0.022253 -0.063846 0.110587 20 -0.193228 0.196287 0.256032 21 -0.055516 0.316786 0.149659 22 -0.396291 -0.089072 0.107955 23 0.153481 -0.086612 0.007291 24 -0.192735 0.281577 0.249424 25 -0.002769 -0.442526 -0.223300 26 0.067224 0.037636 -0.095900 27 -0.150738 0.023984 -0.021860 28 -0.250146 -0.194814 -0.055122 29 -0.073022 0.054699 0.037123 30 0.063629 0.081494 -0.046418 31 -0.091928 -0.033282 0.096491 32 -0.317878 0.201837 -0.080487 33 0.057783 0.063571 -0.007666 34 0.056769 -0.104214 0.089448 35 -0.044224 0.024212 0.125893 36 -0.108812 -0.157608 -0.097519 37 0.228147 -0.082465 -0.063098 38 0.006483 -0.068930 0.106496 39 -0.131220 0.324726 -0.042689 40 0.066822 0.057622 -0.061832 41 0.103233 0.081130 -0.085018 42 -0.000758 -0.070046 -0.076527 43 0.025390 0.090506 0.109104 44 0.000691 0.022667 -0.093383 45 -0.051218 -0.143655 0.000553 46 -0.153494 0.006523 0.232490 47 0.077523 -0.182468 -0.017266 48 0.400511 -0.156074 0.180880 49 -0.049088 0.022058 0.264423 50 0.041709 -0.045660 0.257846 51 0.038457 -0.022839 -0.160238 52 -0.002671 -0.064595 0.389124 53 0.006109 0.069580 0.446994 54 -0.032280 -0.072876 0.462503 55 0.022524 0.155553 0.454256 56 0.074645 -0.110613 0.715296 57 0.015587 0.183565 0.582081 58 -0.081621 0.111027 -0.177872 59 -0.034910 0.067968 0.467743 60 -0.017771 -0.081634 0.534713 61 -0.012322 0.051985 0.115823 62 -0.081176 0.025067 -0.028395 63 -0.001461 -0.014060 0.148866 64 0.011186 0.057460 -0.003296 65 0.023464 0.040748 0.115913 66 0.060444 0.036528 0.104132 67 0.054737 -0.135224 -0.144427 68 0.063240 0.033562 -0.049365 69 0.005364 -0.111205 -0.105617 70 0.010515 0.125942 -0.193738 71 -0.055976 -0.107763 -0.172888 72 -0.061604 0.033697 -0.007863 73 0.006992 0.004014 -0.041094 74 0.018009 0.001450 0.004042 75 0.006074 0.008607 -0.057505 76 0.003448 0.008461 -0.020022 77 -0.008170 0.000430 -0.047299 78 -0.019671 0.005937 0.011677 79 -0.001540 0.019410 0.010397 80 -0.010744 -0.015264 -0.001299 81 -0.002249 0.027244 0.026263 82 0.000926 -0.012517 0.021502 83 0.006705 0.018644 0.016670 84 0.012260 -0.014589 0.008387 85 0.002174 0.024005 0.096851 86 -0.001501 0.045881 0.065166 87 0.003770 0.031061 0.108755 88 0.007618 0.046030 0.089936 89 -0.008004 0.023933 0.105405 90 -0.009004 0.044095 0.093944 91 0.007182 -0.027125 -0.110669 92 0.006913 -0.010857 -0.107232 93 -0.005164 -0.024493 -0.116865 94 -0.005740 -0.013555 -0.107445 95 -0.003087 -0.022284 -0.110532 96 -0.001803 -0.004490 -0.093639 97 -0.001491 0.024299 0.152100 98 -0.001673 0.018096 0.159461 99 -0.000378 0.026349 0.156884 100 0.000604 0.020229 0.162334 101 0.002353 0.024124 0.152858 102 0.002420 0.018713 0.159023 103 0.003415 -0.015595 0.018806 104 0.003588 -0.019389 0.014903 105 -0.001148 -0.016060 0.014006 106 -0.000758 -0.019887 0.010177 107 -0.001861 -0.013895 0.019178 108 -0.001703 -0.018478 0.015726 109 -0.000125 -0.171398 -0.167014 110 0.000614 -0.169346 -0.171359 111 0.001745 -0.170286 -0.168423 112 0.001028 -0.167753 -0.172985 113 -0.002660 -0.169504 -0.169507 114 -0.002565 -0.168906 -0.172728 115 -0.000665 0.067271 -0.204747 116 -0.001030 0.072599 -0.204286 117 -0.001816 0.066773 -0.202114 118 -0.001969 0.070316 -0.203620 119 0.002183 0.064389 -0.203761 120 0.001148 0.072195 -0.202392 121 -0.000140 0.067809 -0.342374 122 -0.000322 0.066013 -0.339019 123 0.000608 0.068728 -0.336402 124 0.000733 0.066926 -0.335465 125 -0.000545 0.067360 -0.349793 126 -0.000218 0.064535 -0.350071 127 -0.000017 -0.030015 -0.205442 128 -0.000015 -0.030689 -0.207661 129 0.000116 -0.030800 -0.210367 130 0.000037 -0.031047 -0.209903 131 -0.000088 -0.028802 -0.197091 132 -0.000086 -0.029003 -0.196077 133 0.065655 -0.043931 -0.325139 ---------------------------------------- Tot -0.535237 -0.380032 -0.731647 ---------------------------------------- Max 0.715296 Res 0.149342 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.641510 constrained Stress-tensor-Voigt (kbar): -18.48 -18.12 -8.27 -0.13 -0.21 -0.10 (Free)E + p*V (eV/cell) -117932.2964 Target enthalpy (eV/cell) -117981.7893 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 1.850 -0.028 1.631 1.894 1.670 -0.077 -0.139 -0.079 0.006 0.006 0.004 0.006 0.006 2 6.734 1.847 -0.025 1.643 1.873 1.654 -0.076 -0.132 -0.077 0.006 0.006 0.004 0.006 0.007 3 6.765 1.846 -0.028 1.652 1.929 1.625 -0.068 -0.139 -0.081 0.007 0.006 0.004 0.006 0.007 4 6.778 1.811 -0.021 1.719 1.809 1.716 -0.093 -0.098 -0.092 0.008 0.006 0.003 0.005 0.005 5 6.733 1.850 -0.026 1.647 1.893 1.626 -0.075 -0.135 -0.075 0.006 0.006 0.004 0.006 0.007 6 6.763 1.853 -0.031 1.636 1.900 1.661 -0.077 -0.134 -0.074 0.007 0.006 0.004 0.006 0.007 7 6.778 1.852 -0.035 1.645 1.909 1.685 -0.078 -0.138 -0.091 0.006 0.006 0.003 0.006 0.007 8 6.740 1.852 -0.028 1.657 1.883 1.633 -0.080 -0.134 -0.072 0.007 0.006 0.004 0.006 0.006 9 6.779 1.808 -0.020 1.712 1.819 1.718 -0.092 -0.100 -0.092 0.004 0.005 0.003 0.005 0.010 10 6.751 1.852 -0.028 1.681 1.881 1.627 -0.080 -0.137 -0.074 0.007 0.006 0.004 0.006 0.006 11 6.734 1.850 -0.026 1.651 1.893 1.625 -0.074 -0.135 -0.077 0.006 0.006 0.004 0.006 0.007 12 6.776 1.803 -0.012 1.695 1.788 1.732 -0.076 -0.088 -0.091 0.008 0.004 0.004 0.005 0.005 25 6.801 1.862 -0.043 1.754 1.748 1.748 -0.101 -0.107 -0.095 0.006 0.008 0.006 0.008 0.006 26 6.799 1.860 -0.042 1.746 1.754 1.755 -0.100 -0.107 -0.101 0.006 0.008 0.005 0.008 0.007 27 6.801 1.883 -0.053 1.719 1.788 1.753 -0.106 -0.114 -0.103 0.009 0.006 0.007 0.006 0.006 28 6.805 1.861 -0.043 1.761 1.746 1.751 -0.098 -0.107 -0.101 0.006 0.007 0.006 0.008 0.006 29 6.811 1.861 -0.044 1.754 1.757 1.757 -0.102 -0.108 -0.099 0.007 0.008 0.006 0.008 0.007 30 6.785 1.858 -0.038 1.745 1.739 1.746 -0.098 -0.103 -0.098 0.006 0.007 0.005 0.007 0.006 31 6.800 1.860 -0.041 1.751 1.755 1.751 -0.100 -0.109 -0.099 0.006 0.008 0.005 0.007 0.007 32 6.799 1.859 -0.041 1.757 1.750 1.745 -0.101 -0.105 -0.098 0.007 0.008 0.006 0.007 0.006 33 6.791 1.859 -0.040 1.749 1.754 1.740 -0.099 -0.107 -0.097 0.006 0.007 0.005 0.007 0.006 34 6.785 1.873 -0.047 1.742 1.788 1.711 -0.103 -0.108 -0.101 0.007 0.005 0.005 0.005 0.008 35 6.804 1.860 -0.042 1.747 1.765 1.749 -0.099 -0.110 -0.100 0.006 0.008 0.005 0.008 0.006 36 6.805 1.881 -0.054 1.747 1.797 1.723 -0.106 -0.115 -0.103 0.007 0.006 0.007 0.006 0.008 49 6.823 1.856 -0.043 1.770 1.751 1.768 -0.105 -0.103 -0.105 0.007 0.008 0.006 0.008 0.007 50 6.821 1.855 -0.042 1.770 1.752 1.765 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.831 1.856 -0.044 1.776 1.756 1.770 -0.107 -0.103 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.817 1.855 -0.041 1.768 1.750 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.818 1.855 -0.042 1.766 1.752 1.764 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 54 6.814 1.855 -0.041 1.764 1.753 1.759 -0.103 -0.105 -0.102 0.007 0.008 0.006 0.007 0.006 55 6.815 1.856 -0.041 1.758 1.757 1.763 -0.102 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 56 6.812 1.856 -0.041 1.759 1.756 1.758 -0.102 -0.107 -0.101 0.007 0.008 0.006 0.007 0.007 57 6.812 1.856 -0.041 1.757 1.756 1.761 -0.101 -0.107 -0.102 0.006 0.007 0.006 0.008 0.007 58 6.831 1.857 -0.045 1.769 1.759 1.774 -0.106 -0.106 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.814 1.856 -0.041 1.758 1.759 1.761 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 60 6.816 1.856 -0.042 1.761 1.757 1.763 -0.103 -0.107 -0.102 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 6.831 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 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.770 1.765 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 1.766 -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 1.768 -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 -0.041 1.766 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 1.748 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 1.765 1.748 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 1.736 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 1.736 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 11.135 0.335 0.235 1.963 1.979 1.967 1.978 1.954 0.010 0.007 0.009 0.008 0.010 0.228 0.227 0.226 14 11.133 0.304 0.258 1.960 1.969 1.962 1.971 1.953 0.010 0.009 0.011 0.010 0.010 0.230 0.239 0.235 15 11.177 0.389 0.238 1.965 1.980 1.968 1.989 1.960 0.010 0.006 0.006 0.003 0.008 0.239 0.210 0.205 16 11.122 0.316 0.248 1.957 1.980 1.966 1.974 1.965 0.009 0.007 0.010 0.009 0.010 0.212 0.229 0.232 17 11.129 0.319 0.245 1.965 1.975 1.967 1.978 1.960 0.009 0.008 0.009 0.007 0.009 0.229 0.230 0.217 18 11.123 0.315 0.250 1.955 1.977 1.965 1.974 1.964 0.010 0.008 0.010 0.009 0.010 0.217 0.231 0.228 19 11.134 0.325 0.247 1.950 1.973 1.961 1.974 1.957 0.011 0.009 0.011 0.009 0.011 0.232 0.232 0.231 20 11.143 0.319 0.249 1.973 1.972 1.972 1.977 1.959 0.008 0.008 0.010 0.007 0.009 0.227 0.234 0.219 21 11.144 0.333 0.243 1.946 1.973 1.966 1.976 1.966 0.010 0.009 0.011 0.008 0.010 0.234 0.234 0.225 22 11.119 0.009 0.448 1.978 1.978 1.984 1.975 1.978 0.006 0.005 0.003 0.005 0.007 0.251 0.237 0.254 23 11.139 0.321 0.248 1.951 1.973 1.966 1.972 1.962 0.010 0.009 0.011 0.009 0.010 0.232 0.235 0.229 24 11.189 0.407 0.238 1.965 1.987 1.967 1.983 1.962 0.009 0.004 0.005 0.004 0.010 0.222 0.200 0.224 37 11.215 0.355 0.245 1.976 1.980 1.974 1.977 1.976 0.004 0.005 0.007 0.005 0.005 0.232 0.234 0.240 38 11.180 0.358 0.225 1.974 1.978 1.972 1.979 1.975 0.006 0.006 0.007 0.005 0.006 0.235 0.225 0.228 39 11.202 0.331 0.256 1.976 1.980 1.973 1.978 1.976 0.004 0.004 0.006 0.005 0.006 0.234 0.235 0.239 40 11.186 0.367 0.221 1.973 1.978 1.972 1.978 1.975 0.006 0.006 0.008 0.006 0.006 0.234 0.226 0.232 41 11.187 0.352 0.231 1.976 1.977 1.974 1.978 1.974 0.005 0.006 0.007 0.005 0.006 0.232 0.227 0.237 42 11.188 0.378 0.214 1.974 1.979 1.974 1.979 1.974 0.006 0.005 0.007 0.005 0.007 0.232 0.223 0.230 43 11.189 0.372 0.218 1.974 1.978 1.973 1.978 1.976 0.006 0.005 0.008 0.006 0.006 0.231 0.224 0.234 44 11.193 0.373 0.217 1.977 1.979 1.975 1.978 1.973 0.006 0.006 0.008 0.006 0.006 0.233 0.229 0.228 45 11.185 0.366 0.221 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.230 0.223 0.235 46 11.195 0.373 0.217 1.977 1.979 1.975 1.979 1.973 0.006 0.005 0.007 0.006 0.006 0.233 0.230 0.229 47 11.191 0.382 0.211 1.973 1.979 1.974 1.979 1.977 0.006 0.006 0.008 0.006 0.006 0.221 0.226 0.237 48 11.200 0.330 0.258 1.977 1.976 1.972 1.981 1.976 0.005 0.005 0.007 0.005 0.004 0.241 0.234 0.230 61 11.167 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 0.227 0.232 62 11.169 0.326 0.240 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.230 0.232 63 11.167 0.328 0.238 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.227 0.232 64 11.173 0.331 0.237 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.231 0.234 65 11.169 0.331 0.237 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 66 11.160 0.323 0.240 1.976 1.979 1.973 1.980 1.975 0.005 0.005 0.007 0.005 0.005 0.229 0.226 0.231 67 11.174 0.339 0.233 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.230 0.228 68 11.175 0.345 0.229 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 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.232 0.228 0.228 70 11.177 0.338 0.235 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 71 11.177 0.342 0.232 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.006 0.005 0.006 0.233 0.231 0.228 72 11.173 0.344 0.229 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 0.320 0.245 1.975 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 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 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 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.231 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 0.006 0.228 0.228 0.228 93 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 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 0.005 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 0.006 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 2.016 0.493 0.034 0.173 0.269 0.173 0.116 0.056 0.123 0.138 0.103 0.057 0.130 0.149 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 26. Mean atomic displacement = 0.0454 * Maximum dynamic memory allocated = 1491 MB siesta: ============================== Begin CG move = 79 ============================== outcoor: Atomic coordinates (fractional): 0.48175824 0.42056497 0.37824333 1 1 O 0.48385768 0.92087981 0.37484986 1 2 O 0.98700915 0.15175875 0.37950836 1 3 O 0.99577529 0.65812985 0.37754073 1 4 O 0.65241630 0.17158642 0.37603710 1 5 O 0.63629912 0.67855636 0.38205885 1 6 O 0.83143303 0.42361191 0.37701904 1 7 O 0.81693728 0.91653599 0.37648062 1 8 O 0.14192036 0.43584068 0.37727224 1 9 O 0.15255215 0.91280866 0.37824046 1 10 O 0.31705257 0.17250488 0.37538738 1 11 O 0.30968007 0.66295386 0.38247222 1 12 O 0.65212279 0.34019536 0.36830419 2 13 Zn 0.65098506 0.83720076 0.36544230 2 14 Zn 0.98882516 0.31735389 0.37784535 2 15 Zn 0.98526549 0.83722472 0.36713491 2 16 Zn 0.31859724 0.33918998 0.36648725 2 17 Zn 0.31815253 0.83035734 0.36787059 2 18 Zn 0.48519440 0.08840929 0.36575387 2 19 Zn 0.48230638 0.58702830 0.36740987 2 20 Zn 0.15742023 0.07833981 0.36696660 2 21 Zn -0.02181291 0.50897754 0.34532521 2 22 Zn 0.81576767 0.08332892 0.36597099 2 23 Zn 0.79881594 0.59532515 0.38065130 2 24 Zn 0.64652637 0.33741395 0.32494833 1 25 O 0.65354865 0.83078347 0.32279782 1 26 O 0.98386933 0.34347187 0.32454899 1 27 O 0.98348921 0.83849005 0.32395554 1 28 O 0.32095943 0.33128495 0.32358096 1 29 O 0.31681427 0.82714377 0.32405947 1 30 O 0.48704438 0.08300771 0.32199769 1 31 O 0.48552276 0.58573682 0.32436020 1 32 O 0.14975836 0.08568571 0.32303157 1 33 O 0.14190590 0.58424624 0.32306182 1 34 O 0.81837043 0.08923166 0.32220541 1 35 O 0.82303669 0.58500588 0.32338755 1 36 O 0.80735499 0.41389445 0.30876108 2 37 Zn 0.81763140 0.92054598 0.30948469 2 38 Zn 0.16006231 0.41212502 0.30823214 2 39 Zn 0.15327734 0.91671123 0.30963218 2 40 Zn 0.48396544 0.42123643 0.30966571 2 41 Zn 0.48323605 0.91265466 0.31011687 2 42 Zn 0.65123563 0.17282501 0.30908494 2 43 Zn 0.65283881 0.66381026 0.30909200 2 44 Zn 0.31775726 0.16320211 0.30899146 2 45 Zn 0.31604174 0.66175823 0.30909323 2 46 Zn 0.98520218 0.17337844 0.30949088 2 47 Zn 0.97609276 0.67988665 0.30700992 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 0.15698421 0.58892188 0.37984228 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 -7.3271 D Electric field for dipole correction = 0.000000 -0.000000 0.002025 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.9856 -117981.6739 -117981.7549 0.0661 -5.1608 Dipole moment in unit cell = -0.0000 0.0000 -35.0668 D Electric field for dipole correction = 0.000000 -0.000000 0.009693 Ry/Bohr/e siesta: 2 -118120.7898 -117978.0035 -117978.0935 2.8676 -2.4842 Dipole moment in unit cell = -0.0000 0.0000 -7.6201 D Electric field for dipole correction = 0.000000 -0.000000 0.002106 Ry/Bohr/e siesta: 3 -117981.9376 -117981.6627 -117981.7325 0.0480 -5.1423 Dipole moment in unit cell = -0.0000 0.0000 -7.7627 D Electric field for dipole correction = 0.000000 -0.000000 0.002146 Ry/Bohr/e siesta: 4 -117981.9265 -117981.6572 -117981.7449 0.0446 -5.1319 Dipole moment in unit cell = -0.0000 0.0000 -7.9244 D Electric field for dipole correction = 0.000000 -0.000000 0.002190 Ry/Bohr/e siesta: 5 -117981.9173 -117981.6518 -117981.7365 0.0408 -5.1202 Dipole moment in unit cell = -0.0000 0.0000 -7.8756 D Electric field for dipole correction = 0.000000 -0.000000 0.002177 Ry/Bohr/e siesta: 6 -117981.9075 -117981.6583 -117981.7400 0.0371 -5.1306 Dipole moment in unit cell = -0.0000 0.0000 -7.5339 D Electric field for dipole correction = 0.000000 -0.000000 0.002082 Ry/Bohr/e siesta: 7 -117981.9093 -117981.6858 -117981.7676 0.0488 -5.1800 Dipole moment in unit cell = -0.0000 0.0000 -7.7251 D Electric field for dipole correction = 0.000000 -0.000000 0.002135 Ry/Bohr/e siesta: 8 -117981.9016 -117981.6796 -117981.7645 0.0327 -5.1672 Dipole moment in unit cell = -0.0000 0.0000 -7.8527 D Electric field for dipole correction = 0.000000 -0.000000 0.002170 Ry/Bohr/e siesta: 9 -117981.8967 -117981.6817 -117981.7613 0.0303 -5.1467 Dipole moment in unit cell = -0.0000 0.0000 -7.8822 D Electric field for dipole correction = 0.000000 -0.000000 0.002179 Ry/Bohr/e siesta: 10 -117981.8946 -117981.6863 -117981.7634 0.0358 -5.1389 Dipole moment in unit cell = -0.0000 0.0000 -7.8267 D Electric field for dipole correction = 0.000000 -0.000000 0.002163 Ry/Bohr/e siesta: 11 -117981.8907 -117981.6997 -117981.7773 0.0240 -5.1384 Dipole moment in unit cell = -0.0000 0.0000 -7.8738 D Electric field for dipole correction = 0.000000 -0.000000 0.002176 Ry/Bohr/e siesta: 12 -117981.8892 -117981.7046 -117981.7856 0.0256 -5.1293 Dipole moment in unit cell = -0.0000 0.0000 -7.8741 D Electric field for dipole correction = 0.000000 -0.000000 0.002176 Ry/Bohr/e siesta: 13 -117981.8851 -117981.7221 -117981.8024 0.0110 -5.1246 Dipole moment in unit cell = -0.0000 0.0000 -7.8973 D Electric field for dipole correction = 0.000000 -0.000000 0.002183 Ry/Bohr/e siesta: 14 -117981.8840 -117981.7332 -117981.8148 0.0114 -5.1209 Dipole moment in unit cell = -0.0000 0.0000 -7.8686 D Electric field for dipole correction = 0.000000 -0.000000 0.002175 Ry/Bohr/e siesta: 15 -117981.8825 -117981.7545 -117981.8358 0.0087 -5.1268 Dipole moment in unit cell = -0.0000 0.0000 -7.8396 D Electric field for dipole correction = 0.000000 -0.000000 0.002167 Ry/Bohr/e siesta: 16 -117981.8815 -117981.7726 -117981.8540 0.0109 -5.1314 Dipole moment in unit cell = -0.0000 0.0000 -7.8540 D Electric field for dipole correction = 0.000000 -0.000000 0.002171 Ry/Bohr/e siesta: 17 -117981.8813 -117981.7901 -117981.8721 0.0052 -5.1308 Dipole moment in unit cell = -0.0000 0.0000 -7.8590 D Electric field for dipole correction = 0.000000 -0.000000 0.002172 Ry/Bohr/e siesta: 18 -117981.8813 -117981.7934 -117981.8748 0.0050 -5.1309 Dipole moment in unit cell = -0.0000 0.0000 -7.8746 D Electric field for dipole correction = 0.000000 -0.000000 0.002177 Ry/Bohr/e siesta: 19 -117981.8811 -117981.8022 -117981.8835 0.0041 -5.1299 Dipole moment in unit cell = -0.0000 0.0000 -7.8694 D Electric field for dipole correction = 0.000000 -0.000000 0.002175 Ry/Bohr/e siesta: 20 -117981.8804 -117981.8244 -117981.9054 0.0026 -5.1308 Dipole moment in unit cell = -0.0000 0.0000 -7.8704 D Electric field for dipole correction = 0.000000 -0.000000 0.002175 Ry/Bohr/e siesta: 21 -117981.8804 -117981.8272 -117981.9087 0.0022 -5.1310 Dipole moment in unit cell = -0.0000 0.0000 -7.8733 D Electric field for dipole correction = 0.000000 -0.000000 0.002176 Ry/Bohr/e siesta: 22 -117981.8801 -117981.8395 -117981.9209 0.0026 -5.1309 Dipole moment in unit cell = -0.0000 0.0000 -7.8711 D Electric field for dipole correction = 0.000000 -0.000000 0.002176 Ry/Bohr/e siesta: 23 -117981.8801 -117981.8418 -117981.9234 0.0010 -5.1313 Dipole moment in unit cell = -0.0000 0.0000 -7.8707 D Electric field for dipole correction = 0.000000 -0.000000 0.002175 Ry/Bohr/e siesta: 24 -117981.8801 -117981.8426 -117981.9242 0.0010 -5.1314 Dipole moment in unit cell = -0.0000 0.0000 -7.8669 D Electric field for dipole correction = 0.000000 -0.000000 0.002174 Ry/Bohr/e siesta: 25 -117981.8801 -117981.8568 -117981.9384 0.0008 -5.1323 Dipole moment in unit cell = -0.0000 0.0000 -7.8667 D Electric field for dipole correction = 0.000000 -0.000000 0.002174 Ry/Bohr/e siesta: 26 -117981.8801 -117981.8591 -117981.9407 0.0009 -5.1323 Dipole moment in unit cell = -0.0000 0.0000 -7.8660 D Electric field for dipole correction = 0.000000 -0.000000 0.002174 Ry/Bohr/e siesta: 27 -117981.8801 -117981.8641 -117981.9456 0.0008 -5.1325 Dipole moment in unit cell = -0.0000 0.0000 -7.8661 D Electric field for dipole correction = 0.000000 -0.000000 0.002174 Ry/Bohr/e siesta: 28 -117981.8802 -117981.8659 -117981.9474 0.0006 -5.1324 Dipole moment in unit cell = -0.0000 0.0000 -7.8689 D Electric field for dipole correction = 0.000000 -0.000000 0.002175 Ry/Bohr/e siesta: 29 -117981.8802 -117981.8705 -117981.9520 0.0005 -5.1320 Dipole moment in unit cell = -0.0000 0.0000 -7.8674 D Electric field for dipole correction = 0.000000 -0.000000 0.002175 Ry/Bohr/e siesta: E_KS(eV) = -117981.8743 siesta: Atomic forces (eV/Ang): 1 0.338195 0.157295 -0.020464 2 -0.156861 -0.040647 -0.136182 3 0.034141 0.202713 0.036589 4 -0.355339 -0.083897 0.036722 5 0.054048 -0.054553 -0.034638 6 -0.231495 0.167342 -0.046626 7 -0.239698 0.402923 -0.256465 8 0.104888 -0.079981 -0.115732 9 0.225996 -0.485861 -0.043700 10 0.070225 0.115109 -0.104903 11 -0.007457 -0.054017 0.070959 12 0.111365 0.128137 -0.264144 13 -0.053935 -0.034137 -0.087708 14 -0.133960 0.027052 0.223070 15 -0.145413 0.084175 0.213598 16 -0.055688 -0.115825 0.023268 17 -0.225604 -0.047279 -0.074497 18 0.026885 -0.221733 -0.033759 19 -0.059027 -0.052139 -0.016584 20 0.011067 0.093107 0.334040 21 -0.069065 -0.123436 0.122533 22 -0.286483 -0.536494 0.078131 23 0.160982 -0.046189 -0.061569 24 0.321655 -0.122657 0.169192 25 0.060063 -0.110831 -0.233775 26 -0.028805 -0.062066 -0.058892 27 0.110691 0.084198 -0.065837 28 0.081921 -0.069669 0.014767 29 -0.087571 0.077775 -0.054402 30 -0.038089 0.107453 -0.002800 31 -0.052840 -0.079423 0.046426 32 -0.174191 0.217223 -0.079442 33 -0.025552 -0.124228 0.030138 34 -0.232678 -0.191673 0.199419 35 -0.017037 -0.088316 0.139736 36 -0.122315 -0.132742 -0.019028 37 0.077541 -0.267217 -0.062855 38 -0.086564 0.266938 0.017496 39 -0.033518 0.139201 0.172605 40 -0.087761 0.098659 0.054786 41 -0.031418 -0.314850 -0.015851 42 0.074995 0.058328 -0.108723 43 -0.151301 -0.233057 0.016415 44 -0.203688 0.018429 0.025886 45 0.124138 0.108751 0.019704 46 -0.039224 0.236135 0.091273 47 0.020465 -0.092990 -0.022446 48 0.382660 0.210287 0.112442 49 -0.065204 0.025881 0.169184 50 0.042231 -0.047058 0.247179 51 0.044041 0.021274 -0.082906 52 -0.001755 -0.047825 0.364178 53 0.008813 0.088939 0.425565 54 -0.036521 -0.066952 0.401614 55 0.022788 0.159029 0.479752 56 0.064081 -0.103019 0.641909 57 0.021875 0.168054 0.549656 58 -0.033023 0.077847 -0.113340 59 -0.037057 0.060988 0.455400 60 -0.046245 -0.109370 0.609705 61 -0.020398 0.048754 0.131944 62 -0.077037 0.018666 -0.024456 63 0.018379 0.002766 0.154824 64 -0.001623 0.067570 -0.012105 65 0.011885 0.050478 0.104050 66 0.071838 0.044704 0.048964 67 0.055861 -0.138382 -0.126783 68 0.058324 0.018163 -0.041969 69 -0.004098 -0.124147 -0.090237 70 -0.002321 0.125372 -0.171408 71 -0.050140 -0.125480 -0.171584 72 -0.045316 0.047036 -0.012985 73 0.007292 0.003268 -0.049489 74 0.017173 0.004369 0.005660 75 0.003833 0.007191 -0.058350 76 0.004905 0.009106 -0.019582 77 -0.005721 -0.000227 -0.049297 78 -0.019396 0.004090 0.006006 79 -0.001825 0.019285 0.016187 80 -0.009986 -0.014670 0.001263 81 0.000153 0.028388 0.025868 82 0.002626 -0.015217 0.022157 83 0.003848 0.021219 0.013296 84 0.009826 -0.016150 0.008822 85 -0.000031 0.022650 0.099307 86 -0.000189 0.045277 0.065024 87 0.003453 0.028801 0.107815 88 0.006241 0.044955 0.091652 89 -0.005661 0.023383 0.108858 90 -0.008975 0.044155 0.092159 91 0.005186 -0.025066 -0.111501 92 0.006252 -0.010158 -0.107510 93 -0.005626 -0.025439 -0.115855 94 -0.005689 -0.010812 -0.105417 95 -0.000662 -0.022121 -0.111537 96 -0.001220 -0.003906 -0.094692 97 -0.001458 0.024870 0.152471 98 -0.001432 0.018203 0.159223 99 -0.000007 0.026672 0.156299 100 0.000352 0.020185 0.161878 101 0.001847 0.024334 0.152072 102 0.002404 0.018593 0.159208 103 0.003373 -0.015463 0.018905 104 0.003572 -0.019813 0.014435 105 -0.001509 -0.016054 0.014398 106 -0.000959 -0.019949 0.010182 107 -0.001548 -0.014228 0.019244 108 -0.001542 -0.018491 0.015714 109 0.000268 -0.171411 -0.167060 110 0.000436 -0.169084 -0.171399 111 0.001472 -0.170361 -0.168408 112 0.000997 -0.167599 -0.172736 113 -0.002675 -0.169610 -0.169049 114 -0.002270 -0.168690 -0.172813 115 -0.000653 0.067049 -0.204718 116 -0.001135 0.072538 -0.204307 117 -0.001678 0.066424 -0.201973 118 -0.001758 0.070493 -0.203758 119 0.002104 0.064331 -0.204205 120 0.001115 0.072062 -0.202508 121 -0.000218 0.067876 -0.342351 122 -0.000292 0.066010 -0.338971 123 0.000607 0.068809 -0.336406 124 0.000654 0.066877 -0.335466 125 -0.000470 0.067333 -0.349768 126 -0.000211 0.064599 -0.350085 127 -0.000037 -0.030013 -0.205510 128 -0.000002 -0.030685 -0.207738 129 0.000115 -0.030807 -0.210433 130 0.000018 -0.031062 -0.209984 131 -0.000077 -0.028824 -0.197164 132 -0.000093 -0.028994 -0.196158 133 0.478279 0.602808 -0.207536 ---------------------------------------- Tot -0.557890 -0.190091 -0.691306 ---------------------------------------- Max 0.641909 Res 0.145441 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.602808 constrained Stress-tensor-Voigt (kbar): -18.76 -17.81 -8.21 0.01 -0.46 -0.41 (Free)E + p*V (eV/cell) -117932.5688 Target enthalpy (eV/cell) -117981.9558 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 1.851 -0.028 1.633 1.890 1.670 -0.077 -0.139 -0.078 0.006 0.006 0.004 0.006 0.006 2 6.730 1.848 -0.025 1.644 1.868 1.652 -0.076 -0.132 -0.077 0.006 0.006 0.004 0.006 0.007 3 6.758 1.849 -0.029 1.651 1.924 1.620 -0.070 -0.137 -0.079 0.007 0.006 0.004 0.006 0.007 4 6.781 1.808 -0.020 1.722 1.811 1.719 -0.094 -0.099 -0.094 0.008 0.005 0.003 0.004 0.005 5 6.732 1.851 -0.026 1.650 1.888 1.627 -0.076 -0.135 -0.075 0.006 0.006 0.004 0.006 0.007 6 6.765 1.853 -0.031 1.643 1.895 1.657 -0.079 -0.132 -0.072 0.007 0.006 0.004 0.006 0.007 7 6.783 1.857 -0.039 1.660 1.891 1.697 -0.086 -0.131 -0.095 0.006 0.006 0.003 0.006 0.008 8 6.741 1.853 -0.028 1.659 1.884 1.632 -0.080 -0.134 -0.073 0.007 0.006 0.004 0.006 0.006 9 6.790 1.804 -0.019 1.733 1.818 1.718 -0.100 -0.100 -0.090 0.004 0.005 0.003 0.005 0.009 10 6.747 1.852 -0.028 1.680 1.880 1.623 -0.080 -0.137 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.740 1.849 -0.027 1.654 1.896 1.627 -0.075 -0.136 -0.077 0.006 0.006 0.004 0.006 0.007 12 6.782 1.799 -0.011 1.698 1.800 1.732 -0.078 -0.091 -0.091 0.008 0.004 0.004 0.005 0.005 25 6.803 1.862 -0.043 1.751 1.749 1.755 -0.100 -0.107 -0.097 0.006 0.008 0.006 0.008 0.006 26 6.802 1.860 -0.042 1.750 1.755 1.756 -0.101 -0.107 -0.101 0.006 0.008 0.005 0.008 0.007 27 6.798 1.882 -0.052 1.713 1.797 1.745 -0.104 -0.115 -0.101 0.008 0.006 0.007 0.006 0.006 28 6.804 1.860 -0.042 1.758 1.748 1.752 -0.098 -0.107 -0.101 0.006 0.007 0.006 0.008 0.006 29 6.802 1.860 -0.042 1.752 1.748 1.755 -0.101 -0.106 -0.098 0.006 0.008 0.006 0.007 0.006 30 6.788 1.858 -0.039 1.745 1.744 1.747 -0.098 -0.104 -0.098 0.006 0.007 0.005 0.007 0.006 31 6.795 1.860 -0.041 1.751 1.748 1.749 -0.100 -0.107 -0.099 0.006 0.008 0.005 0.007 0.006 32 6.802 1.859 -0.042 1.757 1.753 1.746 -0.101 -0.106 -0.099 0.007 0.008 0.006 0.008 0.006 33 6.794 1.860 -0.041 1.750 1.757 1.738 -0.099 -0.108 -0.097 0.006 0.007 0.005 0.007 0.006 34 6.773 1.874 -0.047 1.745 1.764 1.708 -0.101 -0.100 -0.100 0.007 0.005 0.005 0.005 0.007 35 6.802 1.860 -0.042 1.748 1.763 1.747 -0.099 -0.109 -0.099 0.006 0.008 0.005 0.007 0.007 36 6.813 1.878 -0.053 1.749 1.810 1.722 -0.107 -0.118 -0.103 0.007 0.006 0.007 0.006 0.008 49 6.825 1.856 -0.044 1.771 1.753 1.768 -0.106 -0.103 -0.105 0.007 0.008 0.006 0.008 0.007 50 6.821 1.855 -0.042 1.770 1.753 1.764 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.830 1.856 -0.044 1.774 1.755 1.771 -0.107 -0.103 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.818 1.855 -0.042 1.769 1.751 1.763 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.818 1.855 -0.042 1.766 1.752 1.765 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.007 54 6.815 1.855 -0.041 1.766 1.753 1.760 -0.103 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.813 1.856 -0.041 1.756 1.758 1.762 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.814 1.856 -0.041 1.760 1.757 1.760 -0.102 -0.107 -0.102 0.007 0.008 0.006 0.008 0.007 57 6.812 1.856 -0.041 1.757 1.757 1.760 -0.101 -0.108 -0.102 0.006 0.007 0.006 0.008 0.007 58 6.831 1.857 -0.045 1.769 1.759 1.774 -0.106 -0.106 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.814 1.856 -0.041 1.758 1.759 1.761 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 60 6.814 1.856 -0.041 1.759 1.757 1.761 -0.102 -0.107 -0.102 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 6.831 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 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.770 1.765 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 1.766 -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 1.768 -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 -0.041 1.766 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 1.748 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 1.765 1.748 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 1.736 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 1.736 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 11.143 0.346 0.229 1.965 1.979 1.967 1.979 1.956 0.010 0.007 0.009 0.007 0.010 0.228 0.225 0.225 14 11.136 0.307 0.257 1.961 1.970 1.962 1.970 1.956 0.010 0.009 0.011 0.010 0.010 0.230 0.239 0.236 15 11.170 0.400 0.233 1.965 1.981 1.967 1.990 1.962 0.011 0.006 0.005 0.003 0.009 0.234 0.200 0.204 16 11.128 0.324 0.244 1.957 1.980 1.966 1.974 1.965 0.009 0.007 0.010 0.009 0.010 0.212 0.229 0.233 17 11.133 0.326 0.242 1.965 1.975 1.967 1.978 1.960 0.010 0.008 0.010 0.007 0.009 0.227 0.230 0.217 18 11.128 0.320 0.247 1.955 1.977 1.965 1.974 1.965 0.010 0.008 0.011 0.009 0.010 0.218 0.230 0.229 19 11.133 0.324 0.247 1.950 1.974 1.960 1.974 1.957 0.011 0.010 0.011 0.009 0.011 0.232 0.233 0.230 20 11.139 0.314 0.250 1.973 1.972 1.972 1.976 1.958 0.008 0.008 0.010 0.007 0.009 0.227 0.234 0.221 21 11.140 0.324 0.248 1.946 1.973 1.966 1.974 1.965 0.010 0.009 0.011 0.009 0.010 0.234 0.235 0.227 22 11.114 0.012 0.444 1.977 1.978 1.984 1.975 1.978 0.007 0.005 0.003 0.006 0.007 0.250 0.237 0.251 23 11.139 0.321 0.249 1.951 1.973 1.966 1.971 1.962 0.010 0.009 0.011 0.009 0.010 0.232 0.236 0.229 24 11.185 0.419 0.233 1.964 1.988 1.966 1.984 1.964 0.009 0.004 0.004 0.005 0.011 0.218 0.192 0.224 37 11.214 0.344 0.252 1.976 1.980 1.973 1.977 1.976 0.004 0.005 0.007 0.005 0.005 0.232 0.236 0.242 38 11.177 0.354 0.227 1.974 1.979 1.972 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.234 0.225 0.229 39 11.209 0.346 0.247 1.976 1.980 1.973 1.978 1.976 0.004 0.005 0.006 0.005 0.005 0.233 0.234 0.241 40 11.191 0.375 0.216 1.973 1.979 1.972 1.978 1.975 0.006 0.006 0.008 0.006 0.006 0.234 0.226 0.231 41 11.189 0.355 0.230 1.976 1.977 1.974 1.978 1.974 0.005 0.006 0.007 0.005 0.006 0.232 0.227 0.238 42 11.185 0.374 0.215 1.974 1.979 1.973 1.979 1.974 0.006 0.005 0.007 0.005 0.007 0.232 0.224 0.230 43 11.185 0.369 0.220 1.974 1.978 1.973 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.231 0.223 0.234 44 11.189 0.366 0.220 1.977 1.979 1.975 1.978 1.973 0.006 0.006 0.008 0.006 0.006 0.233 0.230 0.228 45 11.185 0.367 0.220 1.974 1.979 1.973 1.977 1.974 0.006 0.005 0.008 0.006 0.006 0.231 0.223 0.235 46 11.192 0.369 0.218 1.977 1.979 1.975 1.978 1.973 0.006 0.005 0.008 0.006 0.006 0.233 0.229 0.229 47 11.190 0.378 0.213 1.972 1.979 1.974 1.979 1.976 0.006 0.006 0.008 0.006 0.006 0.223 0.227 0.236 48 11.200 0.331 0.256 1.977 1.976 1.972 1.980 1.976 0.005 0.005 0.007 0.005 0.004 0.241 0.234 0.230 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 11.168 0.325 0.240 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.230 0.229 0.232 63 11.167 0.328 0.238 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.227 0.233 64 11.173 0.330 0.238 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.231 0.234 65 11.170 0.330 0.237 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 66 11.164 0.325 0.239 1.976 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.230 0.227 0.232 67 11.173 0.339 0.233 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.228 68 11.175 0.345 0.229 1.976 1.980 1.973 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.231 0.229 0.231 69 11.171 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.232 0.228 0.228 70 11.175 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 71 11.177 0.342 0.232 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.006 0.005 0.006 0.233 0.231 0.228 72 11.172 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 0.227 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 0.245 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 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.231 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 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.231 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 0.006 0.228 0.228 0.228 93 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 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 0.201 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 2.016 0.465 0.036 0.170 0.279 0.168 0.113 0.055 0.126 0.149 0.112 0.061 0.133 0.151 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1495 MB siesta: ============================== Begin CG move = 80 ============================== outcoor: Atomic coordinates (fractional): 0.48145170 0.42077155 0.37845424 1 1 O 0.48331023 0.92114257 0.37494203 1 2 O 0.98780975 0.14724642 0.38049515 1 3 O 0.99477689 0.65704577 0.37794348 1 4 O 0.65295500 0.17142487 0.37598027 1 5 O 0.63550369 0.67813100 0.38233605 1 6 O 0.83693739 0.42337678 0.37561071 1 7 O 0.81597920 0.91623913 0.37642260 1 8 O 0.13938900 0.43669320 0.37842297 1 9 O 0.15291807 0.91291069 0.37804334 1 10 O 0.31682478 0.17140363 0.37539491 1 11 O 0.30744618 0.65971906 0.38113808 1 12 O 0.65277806 0.34085420 0.36803997 2 13 Zn 0.65037416 0.83728986 0.36510023 2 14 Zn 0.99059613 0.31535753 0.37991612 2 15 Zn 0.98594080 0.83785022 0.36691346 2 16 Zn 0.32068080 0.33879843 0.36662528 2 17 Zn 0.31741045 0.82950582 0.36730158 2 18 Zn 0.48567643 0.08827099 0.36593466 2 19 Zn 0.48070784 0.58740225 0.36722609 2 20 Zn 0.15887383 0.07967337 0.36704133 2 21 Zn -0.03123825 0.50708594 0.34580027 2 22 Zn 0.81597047 0.08172536 0.36607476 2 23 Zn 0.79698875 0.59777208 0.38223754 2 24 Zn 0.64537563 0.33640825 0.32485111 1 25 O 0.65369483 0.83151555 0.32257452 1 26 O 0.98163356 0.34274866 0.32427123 1 27 O 0.98220722 0.83649371 0.32366345 1 28 O 0.32105477 0.33180419 0.32372104 1 29 O 0.31719698 0.82705813 0.32365603 1 30 O 0.48703189 0.08327963 0.32210422 1 31 O 0.48522743 0.58708185 0.32431568 1 32 O 0.14993775 0.08700120 0.32303893 1 33 O 0.14326064 0.58347453 0.32461724 1 34 O 0.81840297 0.08909612 0.32225219 1 35 O 0.82157400 0.58503258 0.32261766 1 36 O 0.80718297 0.41395964 0.30860361 2 37 Zn 0.81834095 0.91937822 0.30954123 2 38 Zn 0.15877616 0.41281609 0.30835173 2 39 Zn 0.15342541 0.91771624 0.30951999 2 40 Zn 0.48432185 0.42360825 0.30956767 2 41 Zn 0.48296430 0.91250262 0.30987635 2 42 Zn 0.65210555 0.17391120 0.30927769 2 43 Zn 0.65366229 0.66436663 0.30880736 2 44 Zn 0.31737952 0.16238882 0.30893553 2 45 Zn 0.31468515 0.66060408 0.30938263 2 46 Zn 0.98517863 0.17289120 0.30947187 2 47 Zn 0.97779385 0.67688355 0.30716589 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 0.15428283 0.58655787 0.37819328 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 -7.0135 D Electric field for dipole correction = 0.000000 -0.000000 0.001939 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.9640 -117981.6453 -117981.7268 0.0874 -5.1669 Dipole moment in unit cell = -0.0000 0.0000 -53.5288 D Electric field for dipole correction = 0.000000 -0.000000 0.014795 Ry/Bohr/e siesta: 2 -118528.4234 -117971.8021 -117971.8899 6.0772 -1.9237 Dipole moment in unit cell = -0.0000 0.0000 -7.4716 D Electric field for dipole correction = 0.000000 -0.000000 0.002065 Ry/Bohr/e siesta: 3 -117981.8520 -117981.6210 -117981.8146 0.0541 -5.1429 Dipole moment in unit cell = -0.0000 0.0000 -7.6457 D Electric field for dipole correction = 0.000000 -0.000000 0.002113 Ry/Bohr/e siesta: 4 -117981.8353 -117981.6099 -117981.6991 0.0528 -5.1309 Dipole moment in unit cell = -0.0000 0.0000 -7.8379 D Electric field for dipole correction = 0.000000 -0.000000 0.002166 Ry/Bohr/e siesta: 5 -117981.8237 -117981.5950 -117981.6810 0.0495 -5.1179 Dipole moment in unit cell = -0.0000 0.0000 -7.8564 D Electric field for dipole correction = 0.000000 -0.000000 0.002172 Ry/Bohr/e siesta: 6 -117981.8165 -117981.5907 -117981.6731 0.0464 -5.1211 Dipole moment in unit cell = -0.0000 0.0000 -7.5135 D Electric field for dipole correction = 0.000000 -0.000000 0.002077 Ry/Bohr/e siesta: 7 -117981.8098 -117981.5798 -117981.6618 0.0501 -5.1779 Dipole moment in unit cell = -0.0000 0.0000 -7.6705 D Electric field for dipole correction = 0.000000 -0.000000 0.002120 Ry/Bohr/e siesta: 8 -117981.8091 -117981.5443 -117981.6313 0.0467 -5.1779 Dipole moment in unit cell = -0.0000 0.0000 -7.8102 D Electric field for dipole correction = 0.000000 -0.000000 0.002159 Ry/Bohr/e siesta: 9 -117981.7999 -117981.5356 -117981.6181 0.0301 -5.1599 Dipole moment in unit cell = -0.0000 0.0000 -7.9112 D Electric field for dipole correction = 0.000000 -0.000000 0.002187 Ry/Bohr/e siesta: 10 -117981.7971 -117981.5301 -117981.6094 0.0552 -5.1432 Dipole moment in unit cell = -0.0000 0.0000 -7.9280 D Electric field for dipole correction = 0.000000 -0.000000 0.002191 Ry/Bohr/e siesta: 11 -117981.7931 -117981.5234 -117981.6013 0.0187 -5.1380 Dipole moment in unit cell = -0.0000 0.0000 -7.8720 D Electric field for dipole correction = 0.000000 -0.000000 0.002176 Ry/Bohr/e siesta: 12 -117981.7916 -117981.5258 -117981.6052 0.0220 -5.1398 Dipole moment in unit cell = -0.0000 0.0000 -7.8693 D Electric field for dipole correction = 0.000000 -0.000000 0.002175 Ry/Bohr/e siesta: 13 -117981.7878 -117981.5332 -117981.6147 0.0332 -5.1321 Dipole moment in unit cell = -0.0000 0.0000 -7.8687 D Electric field for dipole correction = 0.000000 -0.000000 0.002175 Ry/Bohr/e siesta: 14 -117981.7848 -117981.5430 -117981.6248 0.0228 -5.1285 Dipole moment in unit cell = -0.0000 0.0000 -7.8715 D Electric field for dipole correction = 0.000000 -0.000000 0.002176 Ry/Bohr/e siesta: 15 -117981.7842 -117981.5601 -117981.6428 0.0071 -5.1277 Dipole moment in unit cell = -0.0000 0.0000 -7.8666 D Electric field for dipole correction = 0.000000 -0.000000 0.002174 Ry/Bohr/e siesta: 16 -117981.7832 -117981.5934 -117981.6754 0.0097 -5.1282 Dipole moment in unit cell = -0.0000 0.0000 -7.8395 D Electric field for dipole correction = 0.000000 -0.000000 0.002167 Ry/Bohr/e siesta: 17 -117981.7822 -117981.6257 -117981.7073 0.0085 -5.1316 Dipole moment in unit cell = -0.0000 0.0000 -7.8384 D Electric field for dipole correction = 0.000000 -0.000000 0.002167 Ry/Bohr/e siesta: 18 -117981.7818 -117981.6451 -117981.7270 0.0048 -5.1313 Dipole moment in unit cell = -0.0000 0.0000 -7.8437 D Electric field for dipole correction = 0.000000 -0.000000 0.002168 Ry/Bohr/e siesta: 19 -117981.7816 -117981.6582 -117981.7401 0.0033 -5.1307 Dipole moment in unit cell = -0.0000 0.0000 -7.8465 D Electric field for dipole correction = 0.000000 -0.000000 0.002169 Ry/Bohr/e siesta: 20 -117981.7813 -117981.6894 -117981.7712 0.0053 -5.1309 Dipole moment in unit cell = -0.0000 0.0000 -7.8498 D Electric field for dipole correction = 0.000000 -0.000000 0.002170 Ry/Bohr/e siesta: 21 -117981.7812 -117981.6929 -117981.7748 0.0036 -5.1308 Dipole moment in unit cell = -0.0000 0.0000 -7.8523 D Electric field for dipole correction = 0.000000 -0.000000 0.002170 Ry/Bohr/e siesta: 22 -117981.7812 -117981.6997 -117981.7815 0.0031 -5.1311 Dipole moment in unit cell = -0.0000 0.0000 -7.8565 D Electric field for dipole correction = 0.000000 -0.000000 0.002172 Ry/Bohr/e siesta: 23 -117981.7808 -117981.7213 -117981.8031 0.0013 -5.1307 Dipole moment in unit cell = -0.0000 0.0000 -7.8542 D Electric field for dipole correction = 0.000000 -0.000000 0.002171 Ry/Bohr/e siesta: 24 -117981.7808 -117981.7235 -117981.8054 0.0009 -5.1309 Dipole moment in unit cell = -0.0000 0.0000 -7.8538 D Electric field for dipole correction = 0.000000 -0.000000 0.002171 Ry/Bohr/e siesta: 25 -117981.7808 -117981.7360 -117981.8180 0.0014 -5.1312 Dipole moment in unit cell = -0.0000 0.0000 -7.8547 D Electric field for dipole correction = 0.000000 -0.000000 0.002171 Ry/Bohr/e siesta: 26 -117981.7808 -117981.7409 -117981.8229 0.0013 -5.1312 Dipole moment in unit cell = -0.0000 0.0000 -7.8555 D Electric field for dipole correction = 0.000000 -0.000000 0.002171 Ry/Bohr/e siesta: 27 -117981.7808 -117981.7456 -117981.8276 0.0010 -5.1311 Dipole moment in unit cell = -0.0000 0.0000 -7.8552 D Electric field for dipole correction = 0.000000 -0.000000 0.002171 Ry/Bohr/e siesta: 28 -117981.7809 -117981.7496 -117981.8315 0.0008 -5.1312 Dipole moment in unit cell = -0.0000 0.0000 -7.8554 D Electric field for dipole correction = 0.000000 -0.000000 0.002171 Ry/Bohr/e siesta: 29 -117981.7808 -117981.7543 -117981.8362 0.0009 -5.1314 Dipole moment in unit cell = -0.0000 0.0000 -7.8578 D Electric field for dipole correction = 0.000000 -0.000000 0.002172 Ry/Bohr/e siesta: 30 -117981.7808 -117981.7586 -117981.8405 0.0009 -5.1311 Dipole moment in unit cell = -0.0000 0.0000 -7.8584 D Electric field for dipole correction = 0.000000 -0.000000 0.002172 Ry/Bohr/e siesta: 31 -117981.7808 -117981.7625 -117981.8443 0.0009 -5.1311 Dipole moment in unit cell = -0.0000 0.0000 -7.8598 D Electric field for dipole correction = 0.000000 -0.000000 0.002172 Ry/Bohr/e siesta: 32 -117981.7809 -117981.7691 -117981.8510 0.0008 -5.1313 Dipole moment in unit cell = -0.0000 0.0000 -7.8591 D Electric field for dipole correction = 0.000000 -0.000000 0.002172 Ry/Bohr/e siesta: 33 -117981.7809 -117981.7684 -117981.8502 0.0008 -5.1314 Dipole moment in unit cell = -0.0000 0.0000 -7.8594 D Electric field for dipole correction = 0.000000 -0.000000 0.002172 Ry/Bohr/e siesta: 34 -117981.7808 -117981.7680 -117981.8498 0.0005 -5.1313 Dipole moment in unit cell = -0.0000 0.0000 -7.8592 D Electric field for dipole correction = 0.000000 -0.000000 0.002172 Ry/Bohr/e siesta: 35 -117981.7809 -117981.7684 -117981.8502 0.0004 -5.1313 Dipole moment in unit cell = -0.0000 0.0000 -7.8580 D Electric field for dipole correction = 0.000000 -0.000000 0.002172 Ry/Bohr/e siesta: E_KS(eV) = -117981.7723 siesta: Atomic forces (eV/Ang): 1 0.644127 0.203365 -0.031631 2 -0.208638 -0.229127 -0.163098 3 -0.089358 0.694087 -0.017269 4 -0.742999 0.195793 -0.087848 5 0.101339 0.085566 -0.030004 6 -0.667152 0.436958 -0.165452 7 -0.725030 0.748704 0.052843 8 0.232996 -0.317488 -0.108121 9 0.396167 -1.651742 -0.195832 10 0.104943 0.158574 -0.139677 11 0.249614 0.273495 0.147760 12 0.156374 0.524087 -0.232845 13 -0.084651 -0.067748 -0.069303 14 -0.136726 -0.081870 0.358218 15 0.173752 -0.389150 0.164424 16 -0.228999 -0.307000 0.087275 17 -0.605570 -0.044354 -0.050620 18 0.177224 -0.203069 0.205840 19 -0.084296 -0.015502 -0.130713 20 0.120863 -0.048043 0.393165 21 -0.236525 -0.615087 0.063376 22 -0.040788 -0.839814 0.255986 23 0.169251 0.011838 -0.109844 24 1.075425 -0.839471 0.269894 25 0.100218 0.248930 -0.231856 26 -0.123347 -0.147984 -0.025487 27 0.341148 0.147491 -0.150156 28 0.399385 0.039164 0.101099 29 -0.106552 0.107072 -0.149453 30 -0.141868 0.130651 0.048333 31 -0.022644 -0.124419 -0.001768 32 -0.034609 0.216647 -0.081739 33 -0.109232 -0.334410 0.077739 34 -0.456912 -0.269769 0.228497 35 0.010218 -0.194896 0.155805 36 -0.112581 -0.150493 -0.109656 37 -0.086916 -0.445691 -0.132764 38 -0.198900 0.535782 -0.082925 39 -0.016100 -0.058460 0.381727 40 -0.211689 0.137916 0.166148 41 -0.148823 -0.716679 0.047847 42 0.142665 0.184456 -0.104500 43 -0.319660 -0.476886 -0.112735 44 -0.387211 0.073274 0.098150 45 0.311227 0.424320 0.047818 46 0.000614 0.436243 -0.094751 47 -0.045312 0.025424 -0.030433 48 0.492171 0.334593 0.034174 49 -0.079565 0.030500 0.071254 50 0.043506 -0.048630 0.237339 51 0.048835 0.064250 -0.000865 52 -0.000670 -0.031400 0.340082 53 0.010550 0.107650 0.405835 54 -0.041066 -0.060616 0.334472 55 0.023326 0.162577 0.502389 56 0.052684 -0.095190 0.562312 57 0.029436 0.152502 0.517807 58 0.013762 0.043770 -0.040809 59 -0.040151 0.054067 0.443860 60 -0.075098 -0.138011 0.681684 61 -0.029140 0.045671 0.148208 62 -0.073108 0.011815 -0.022682 63 0.038974 0.019664 0.160836 64 -0.013281 0.076247 -0.020514 65 0.000261 0.060753 0.090105 66 0.082491 0.054229 -0.003521 67 0.059617 -0.142733 -0.111232 68 0.053875 0.002872 -0.034509 69 -0.015279 -0.137986 -0.075862 70 -0.015308 0.124562 -0.148770 71 -0.044791 -0.143464 -0.170348 72 -0.029108 0.059655 -0.018251 73 0.007730 0.002481 -0.057456 74 0.016793 0.006945 0.007808 75 0.001447 0.005714 -0.058933 76 0.005898 0.009635 -0.018598 77 -0.003305 -0.000814 -0.050766 78 -0.019078 0.002074 0.001996 79 -0.002566 0.019421 0.023038 80 -0.009497 -0.014318 0.004550 81 0.002859 0.029799 0.026514 82 0.004715 -0.018106 0.023529 83 0.001208 0.023788 0.010155 84 0.007380 -0.017721 0.009310 85 -0.002257 0.021168 0.101416 86 0.000922 0.044723 0.064253 87 0.003265 0.026424 0.106582 88 0.005121 0.043954 0.092711 89 -0.003415 0.022895 0.112142 90 -0.009007 0.044323 0.090219 91 0.003216 -0.023080 -0.113144 92 0.005645 -0.009364 -0.108139 93 -0.006323 -0.026418 -0.115175 94 -0.005811 -0.008100 -0.103588 95 0.002007 -0.021889 -0.112767 96 -0.000550 -0.003242 -0.095938 97 -0.001450 0.025394 0.153013 98 -0.001200 0.018249 0.159232 99 0.000347 0.026983 0.155949 100 0.000138 0.020084 0.161731 101 0.001351 0.024480 0.151511 102 0.002361 0.018437 0.159540 103 0.003411 -0.015346 0.019240 104 0.003539 -0.020210 0.014179 105 -0.001903 -0.016066 0.014961 106 -0.001188 -0.020042 0.010364 107 -0.001267 -0.014561 0.019541 108 -0.001421 -0.018535 0.015917 109 0.000679 -0.171389 -0.167042 110 0.000276 -0.168777 -0.171391 111 0.001232 -0.170370 -0.168353 112 0.000979 -0.167380 -0.172482 113 -0.002711 -0.169655 -0.168555 114 -0.001993 -0.168425 -0.172865 115 -0.000643 0.066823 -0.204685 116 -0.001237 0.072439 -0.204332 117 -0.001555 0.066053 -0.201788 118 -0.001571 0.070612 -0.203860 119 0.002047 0.064258 -0.204620 120 0.001113 0.071888 -0.202617 121 -0.000314 0.067931 -0.342114 122 -0.000262 0.066006 -0.338738 123 0.000593 0.068882 -0.336186 124 0.000597 0.066836 -0.335250 125 -0.000395 0.067317 -0.349520 126 -0.000186 0.064656 -0.349868 127 -0.000056 -0.030023 -0.205728 128 0.000012 -0.030685 -0.207966 129 0.000113 -0.030823 -0.210648 130 -0.000000 -0.031078 -0.210213 131 -0.000068 -0.028855 -0.197386 132 -0.000100 -0.028987 -0.196391 133 0.816310 1.322626 -0.312152 ---------------------------------------- Tot -0.150639 -0.792923 -0.565391 ---------------------------------------- Max 1.651742 Res 0.236017 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.651742 constrained Stress-tensor-Voigt (kbar): -19.13 -17.56 -8.20 0.09 -0.55 -0.65 (Free)E + p*V (eV/cell) -117932.3469 Target enthalpy (eV/cell) -117981.8542 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 6.750 1.852 -0.028 1.634 1.887 1.670 -0.078 -0.138 -0.077 0.006 0.006 0.004 0.006 0.006 2 6.726 1.849 -0.025 1.644 1.863 1.651 -0.075 -0.131 -0.077 0.006 0.006 0.004 0.006 0.007 3 6.750 1.853 -0.029 1.650 1.918 1.614 -0.072 -0.135 -0.077 0.007 0.006 0.004 0.005 0.006 4 6.780 1.805 -0.018 1.724 1.810 1.721 -0.093 -0.099 -0.095 0.008 0.005 0.003 0.004 0.005 5 6.731 1.851 -0.026 1.652 1.884 1.628 -0.076 -0.135 -0.075 0.006 0.006 0.004 0.006 0.007 6 6.765 1.852 -0.030 1.650 1.889 1.654 -0.080 -0.129 -0.070 0.007 0.005 0.004 0.006 0.007 7 6.786 1.864 -0.043 1.676 1.864 1.710 -0.093 -0.122 -0.099 0.006 0.006 0.004 0.006 0.008 8 6.743 1.853 -0.029 1.661 1.884 1.632 -0.079 -0.135 -0.073 0.007 0.006 0.004 0.006 0.006 9 6.798 1.800 -0.018 1.752 1.813 1.717 -0.107 -0.098 -0.087 0.004 0.005 0.003 0.005 0.009 10 6.744 1.852 -0.027 1.678 1.879 1.621 -0.080 -0.136 -0.072 0.007 0.006 0.004 0.006 0.006 11 6.745 1.848 -0.028 1.657 1.900 1.628 -0.076 -0.137 -0.076 0.006 0.006 0.004 0.006 0.007 12 6.787 1.795 -0.011 1.699 1.812 1.731 -0.080 -0.093 -0.091 0.007 0.004 0.004 0.005 0.005 25 6.805 1.862 -0.043 1.748 1.749 1.761 -0.099 -0.108 -0.099 0.006 0.008 0.006 0.008 0.006 26 6.806 1.860 -0.043 1.753 1.756 1.756 -0.102 -0.108 -0.102 0.006 0.008 0.005 0.008 0.007 27 6.795 1.880 -0.050 1.707 1.807 1.736 -0.103 -0.116 -0.099 0.008 0.006 0.007 0.006 0.006 28 6.803 1.859 -0.042 1.755 1.750 1.753 -0.098 -0.107 -0.101 0.006 0.007 0.006 0.008 0.006 29 6.793 1.859 -0.040 1.750 1.739 1.754 -0.101 -0.104 -0.097 0.006 0.008 0.005 0.007 0.006 30 6.791 1.858 -0.039 1.745 1.748 1.747 -0.099 -0.105 -0.098 0.006 0.007 0.005 0.007 0.006 31 6.789 1.860 -0.040 1.751 1.742 1.747 -0.099 -0.106 -0.098 0.006 0.008 0.005 0.007 0.006 32 6.805 1.859 -0.042 1.758 1.755 1.748 -0.101 -0.106 -0.100 0.007 0.008 0.006 0.008 0.006 33 6.796 1.861 -0.041 1.751 1.760 1.737 -0.099 -0.108 -0.096 0.006 0.007 0.005 0.008 0.006 34 6.759 1.873 -0.045 1.749 1.736 1.708 -0.100 -0.091 -0.099 0.007 0.005 0.005 0.005 0.007 35 6.799 1.860 -0.041 1.748 1.761 1.745 -0.099 -0.109 -0.098 0.006 0.008 0.005 0.007 0.007 36 6.821 1.874 -0.053 1.751 1.822 1.721 -0.108 -0.120 -0.103 0.007 0.006 0.007 0.006 0.009 49 6.826 1.856 -0.044 1.772 1.755 1.768 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 50 6.820 1.855 -0.042 1.769 1.754 1.763 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.829 1.856 -0.044 1.773 1.753 1.771 -0.107 -0.103 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.820 1.855 -0.042 1.770 1.751 1.764 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.819 1.855 -0.042 1.766 1.752 1.765 -0.104 -0.103 -0.105 0.007 0.008 0.006 0.008 0.007 54 6.817 1.855 -0.041 1.767 1.753 1.761 -0.104 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.812 1.856 -0.041 1.755 1.758 1.760 -0.101 -0.108 -0.102 0.006 0.008 0.006 0.008 0.007 56 6.817 1.855 -0.042 1.761 1.759 1.761 -0.103 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 57 6.812 1.856 -0.041 1.757 1.758 1.759 -0.101 -0.108 -0.102 0.006 0.008 0.006 0.008 0.007 58 6.830 1.857 -0.045 1.770 1.758 1.773 -0.106 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 59 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 60 6.811 1.856 -0.041 1.758 1.757 1.758 -0.102 -0.107 -0.101 0.007 0.007 0.006 0.007 0.007 73 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 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 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.770 1.765 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 1.766 -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 1.768 -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 -0.041 1.766 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 1.748 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 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.765 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 1.736 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 11.151 0.359 0.222 1.967 1.980 1.968 1.980 1.958 0.009 0.007 0.009 0.007 0.009 0.228 0.223 0.225 14 11.140 0.310 0.255 1.961 1.970 1.963 1.970 1.958 0.009 0.009 0.011 0.010 0.010 0.229 0.239 0.236 15 11.164 0.413 0.227 1.965 1.982 1.967 1.990 1.963 0.011 0.006 0.004 0.003 0.009 0.231 0.188 0.204 16 11.133 0.333 0.240 1.957 1.980 1.966 1.974 1.965 0.009 0.007 0.010 0.009 0.010 0.212 0.228 0.233 17 11.136 0.333 0.240 1.965 1.976 1.966 1.978 1.961 0.010 0.008 0.010 0.007 0.009 0.226 0.230 0.217 18 11.132 0.325 0.245 1.955 1.977 1.966 1.974 1.965 0.010 0.008 0.011 0.008 0.010 0.220 0.230 0.229 19 11.131 0.323 0.248 1.949 1.974 1.959 1.974 1.957 0.011 0.010 0.012 0.009 0.011 0.232 0.233 0.230 20 11.136 0.309 0.251 1.973 1.973 1.972 1.976 1.958 0.008 0.007 0.010 0.007 0.009 0.227 0.233 0.223 21 11.137 0.316 0.253 1.946 1.974 1.966 1.971 1.964 0.010 0.009 0.011 0.009 0.011 0.235 0.236 0.228 22 11.109 0.018 0.440 1.977 1.978 1.983 1.975 1.978 0.007 0.006 0.003 0.006 0.007 0.249 0.238 0.247 23 11.140 0.321 0.250 1.951 1.972 1.966 1.971 1.962 0.010 0.009 0.011 0.009 0.010 0.233 0.237 0.229 24 11.184 0.432 0.229 1.963 1.988 1.966 1.984 1.965 0.009 0.003 0.004 0.005 0.011 0.214 0.185 0.224 37 11.212 0.332 0.258 1.976 1.980 1.973 1.977 1.976 0.005 0.005 0.006 0.005 0.006 0.233 0.237 0.245 38 11.173 0.350 0.229 1.973 1.979 1.972 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.225 0.229 39 11.216 0.360 0.238 1.976 1.980 1.973 1.978 1.976 0.005 0.005 0.007 0.005 0.005 0.232 0.233 0.243 40 11.196 0.384 0.212 1.974 1.979 1.972 1.979 1.976 0.006 0.006 0.008 0.005 0.006 0.233 0.226 0.231 41 11.192 0.358 0.228 1.976 1.976 1.973 1.979 1.974 0.005 0.006 0.007 0.005 0.006 0.232 0.227 0.238 42 11.183 0.370 0.217 1.974 1.979 1.973 1.979 1.974 0.006 0.005 0.007 0.005 0.007 0.232 0.224 0.230 43 11.181 0.365 0.221 1.973 1.977 1.973 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.231 0.222 0.233 44 11.185 0.358 0.224 1.976 1.979 1.975 1.978 1.972 0.006 0.006 0.008 0.006 0.006 0.233 0.231 0.228 45 11.185 0.368 0.220 1.974 1.979 1.973 1.977 1.974 0.006 0.005 0.008 0.006 0.006 0.231 0.222 0.235 46 11.190 0.368 0.219 1.977 1.979 1.975 1.978 1.973 0.006 0.005 0.008 0.006 0.006 0.234 0.227 0.228 47 11.189 0.375 0.215 1.972 1.979 1.974 1.979 1.976 0.006 0.006 0.008 0.006 0.007 0.225 0.227 0.235 48 11.199 0.332 0.254 1.977 1.976 1.972 1.980 1.975 0.005 0.005 0.007 0.005 0.004 0.241 0.234 0.229 61 11.168 0.330 0.237 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.007 0.005 0.006 0.232 0.227 0.233 62 11.166 0.324 0.241 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.230 0.229 0.232 63 11.167 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 64 11.173 0.330 0.238 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.231 0.234 65 11.170 0.330 0.238 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 66 11.168 0.327 0.239 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.230 0.229 0.233 67 11.172 0.339 0.232 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.228 68 11.174 0.344 0.229 1.976 1.980 1.973 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.231 0.228 0.230 69 11.170 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.232 0.228 0.227 70 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 0.230 0.230 0.231 71 11.177 0.342 0.232 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.006 0.005 0.006 0.233 0.231 0.228 72 11.171 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.227 0.231 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 0.245 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 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.321 0.244 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 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 0.231 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 0.371 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 1.975 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 0.006 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 0.201 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 2.023 0.442 0.038 0.171 0.289 0.163 0.108 0.054 0.128 0.158 0.119 0.066 0.134 0.152 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1501 MB siesta: ============================== Begin CG move = 81 ============================== outcoor: Atomic coordinates (fractional): 0.48171291 0.42059552 0.37827451 1 1 O 0.48377673 0.92091866 0.37486349 1 2 O 0.98712752 0.15109156 0.37965427 1 3 O 0.99562767 0.65796956 0.37760028 1 4 O 0.65249595 0.17156254 0.37602870 1 5 O 0.63618151 0.67849347 0.38209984 1 6 O 0.83224690 0.42357714 0.37681081 1 7 O 0.81679562 0.91649209 0.37647204 1 8 O 0.14154607 0.43596674 0.37744239 1 9 O 0.15260625 0.91282375 0.37821131 1 10 O 0.31701889 0.17234205 0.37538850 1 11 O 0.30934977 0.66247556 0.38227495 1 12 O 0.65221967 0.34029278 0.36826512 2 13 Zn 0.65089473 0.83721393 0.36539172 2 14 Zn 0.98908701 0.31705871 0.37815153 2 15 Zn 0.98536534 0.83731721 0.36710217 2 16 Zn 0.31890532 0.33913208 0.36650766 2 17 Zn 0.31804281 0.83023143 0.36778646 2 18 Zn 0.48526568 0.08838884 0.36578060 2 19 Zn 0.48207002 0.58708359 0.36738270 2 20 Zn 0.15763516 0.07853699 0.36697765 2 21 Zn -0.02320655 0.50869784 0.34539545 2 22 Zn 0.81579766 0.08309181 0.36598634 2 23 Zn 0.79854577 0.59568696 0.38088584 2 24 Zn 0.64635622 0.33726525 0.32493395 1 25 O 0.65357027 0.83089171 0.32276480 1 26 O 0.98353875 0.34336494 0.32450792 1 27 O 0.98329965 0.83819487 0.32391235 1 28 O 0.32097352 0.33136172 0.32360167 1 29 O 0.31687086 0.82713111 0.32399982 1 30 O 0.48704253 0.08304791 0.32201344 1 31 O 0.48547910 0.58593570 0.32435361 1 32 O 0.14978489 0.08588022 0.32303266 1 33 O 0.14210621 0.58413214 0.32329180 1 34 O 0.81837524 0.08921162 0.32221233 1 35 O 0.82282042 0.58500982 0.32327371 1 36 O 0.80732956 0.41390409 0.30873780 2 37 Zn 0.81773631 0.92037331 0.30949305 2 38 Zn 0.15987214 0.41222720 0.30824982 2 39 Zn 0.15329924 0.91685983 0.30961559 2 40 Zn 0.48401814 0.42158713 0.30965122 2 41 Zn 0.48319587 0.91263218 0.31008131 2 42 Zn 0.65136426 0.17298561 0.30911344 2 43 Zn 0.65296057 0.66389253 0.30904991 2 44 Zn 0.31770140 0.16308186 0.30898319 2 45 Zn 0.31584116 0.66158758 0.30913602 2 46 Zn 0.98519869 0.17330640 0.30948807 2 47 Zn 0.97634429 0.67944261 0.30703298 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 0.15658479 0.58857233 0.37959846 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 -7.0444 D Electric field for dipole correction = 0.000000 -0.000000 0.001947 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117982.0139 -117981.8756 -117981.9574 0.0628 -5.1729 Dipole moment in unit cell = -0.0000 0.0000 -47.5625 D Electric field for dipole correction = 0.000000 -0.000000 0.013146 Ry/Bohr/e siesta: 2 -118361.4238 -117974.5164 -117974.6064 5.9334 -2.2415 Dipole moment in unit cell = -0.0000 0.0000 -7.4524 D Electric field for dipole correction = 0.000000 -0.000000 0.002060 Ry/Bohr/e siesta: 3 -117981.9379 -117981.8571 -117981.9663 0.0488 -5.1468 Dipole moment in unit cell = -0.0000 0.0000 -7.5682 D Electric field for dipole correction = 0.000000 -0.000000 0.002092 Ry/Bohr/e siesta: 4 -117981.9316 -117981.8507 -117981.9398 0.0479 -5.1369 Dipole moment in unit cell = -0.0000 0.0000 -7.7502 D Electric field for dipole correction = 0.000000 -0.000000 0.002142 Ry/Bohr/e siesta: 5 -117981.9231 -117981.8379 -117981.9241 0.0442 -5.1209 Dipole moment in unit cell = -0.0000 0.0000 -7.9580 D Electric field for dipole correction = 0.000000 -0.000000 0.002200 Ry/Bohr/e siesta: 6 -117981.9071 -117981.8132 -117981.8950 0.0339 -5.1060 Dipole moment in unit cell = -0.0000 0.0000 -7.9525 D Electric field for dipole correction = 0.000000 -0.000000 0.002198 Ry/Bohr/e siesta: 7 -117981.8953 -117981.7897 -117981.8681 0.0315 -5.1174 Dipole moment in unit cell = -0.0000 0.0000 -7.9725 D Electric field for dipole correction = 0.000000 -0.000000 0.002204 Ry/Bohr/e siesta: 8 -117981.8949 -117981.7749 -117981.8543 0.0212 -5.1200 Dipole moment in unit cell = -0.0000 0.0000 -8.1192 D Electric field for dipole correction = 0.000000 -0.000000 0.002244 Ry/Bohr/e siesta: 9 -117981.8960 -117981.7496 -117981.8290 0.0191 -5.1091 Dipole moment in unit cell = -0.0000 0.0000 -7.9512 D Electric field for dipole correction = 0.000000 -0.000000 0.002198 Ry/Bohr/e siesta: 10 -117981.8917 -117981.7449 -117981.8213 0.0174 -5.1324 Dipole moment in unit cell = -0.0000 0.0000 -7.8154 D Electric field for dipole correction = 0.000000 -0.000000 0.002160 Ry/Bohr/e siesta: 11 -117981.8888 -117981.7479 -117981.8274 0.0166 -5.1478 Dipole moment in unit cell = -0.0000 0.0000 -7.8523 D Electric field for dipole correction = 0.000000 -0.000000 0.002170 Ry/Bohr/e siesta: 12 -117981.8882 -117981.7453 -117981.8280 0.0084 -5.1433 Dipole moment in unit cell = -0.0000 0.0000 -7.8122 D Electric field for dipole correction = 0.000000 -0.000000 0.002159 Ry/Bohr/e siesta: 13 -117981.8856 -117981.7503 -117981.8321 0.0097 -5.1438 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: 14 -117981.8852 -117981.7550 -117981.8382 0.0059 -5.1378 Dipole moment in unit cell = -0.0000 0.0000 -7.8480 D Electric field for dipole correction = 0.000000 -0.000000 0.002169 Ry/Bohr/e siesta: 15 -117981.8843 -117981.7687 -117981.8509 0.0075 -5.1327 Dipole moment in unit cell = -0.0000 0.0000 -7.8707 D Electric field for dipole correction = 0.000000 -0.000000 0.002175 Ry/Bohr/e siesta: 16 -117981.8840 -117981.7826 -117981.8647 0.0053 -5.1286 Dipole moment in unit cell = -0.0000 0.0000 -7.8758 D Electric field for dipole correction = 0.000000 -0.000000 0.002177 Ry/Bohr/e siesta: 17 -117981.8839 -117981.7890 -117981.8706 0.0032 -5.1275 Dipole moment in unit cell = -0.0000 0.0000 -7.8808 D Electric field for dipole correction = 0.000000 -0.000000 0.002178 Ry/Bohr/e siesta: 18 -117981.8835 -117981.8076 -117981.8890 0.0028 -5.1286 Dipole moment in unit cell = -0.0000 0.0000 -7.8529 D Electric field for dipole correction = 0.000000 -0.000000 0.002171 Ry/Bohr/e siesta: 19 -117981.8831 -117981.8235 -117981.9046 0.0017 -5.1327 Dipole moment in unit cell = -0.0000 0.0000 -7.8531 D Electric field for dipole correction = 0.000000 -0.000000 0.002171 Ry/Bohr/e siesta: 20 -117981.8832 -117981.8270 -117981.9086 0.0014 -5.1328 Dipole moment in unit cell = -0.0000 0.0000 -7.8698 D Electric field for dipole correction = 0.000000 -0.000000 0.002175 Ry/Bohr/e siesta: 21 -117981.8831 -117981.8333 -117981.9150 0.0014 -5.1310 Dipole moment in unit cell = -0.0000 0.0000 -7.8692 D Electric field for dipole correction = 0.000000 -0.000000 0.002175 Ry/Bohr/e siesta: 22 -117981.8831 -117981.8343 -117981.9157 0.0015 -5.1311 Dipole moment in unit cell = -0.0000 0.0000 -7.8694 D Electric field for dipole correction = 0.000000 -0.000000 0.002175 Ry/Bohr/e siesta: 23 -117981.8831 -117981.8342 -117981.9156 0.0013 -5.1311 Dipole moment in unit cell = -0.0000 0.0000 -7.8619 D Electric field for dipole correction = 0.000000 -0.000000 0.002173 Ry/Bohr/e siesta: 24 -117981.8830 -117981.8361 -117981.9176 0.0011 -5.1322 Dipole moment in unit cell = -0.0000 0.0000 -7.8687 D Electric field for dipole correction = 0.000000 -0.000000 0.002175 Ry/Bohr/e siesta: 25 -117981.8829 -117981.8531 -117981.9347 0.0009 -5.1312 Dipole moment in unit cell = -0.0000 0.0000 -7.8675 D Electric field for dipole correction = 0.000000 -0.000000 0.002175 Ry/Bohr/e siesta: 26 -117981.8829 -117981.8549 -117981.9366 0.0009 -5.1314 Dipole moment in unit cell = -0.0000 0.0000 -7.8677 D Electric field for dipole correction = 0.000000 -0.000000 0.002175 Ry/Bohr/e siesta: 27 -117981.8828 -117981.8630 -117981.9447 0.0007 -5.1319 Dipole moment in unit cell = -0.0000 0.0000 -7.8668 D Electric field for dipole correction = 0.000000 -0.000000 0.002174 Ry/Bohr/e siesta: 28 -117981.8829 -117981.8648 -117981.9465 0.0005 -5.1319 Dipole moment in unit cell = -0.0000 0.0000 -7.8667 D Electric field for dipole correction = 0.000000 -0.000000 0.002174 Ry/Bohr/e siesta: 29 -117981.8829 -117981.8662 -117981.9479 0.0004 -5.1320 Dipole moment in unit cell = -0.0000 0.0000 -7.8680 D Electric field for dipole correction = 0.000000 -0.000000 0.002175 Ry/Bohr/e siesta: E_KS(eV) = -117981.8673 siesta: Atomic forces (eV/Ang): 1 0.383955 0.162911 -0.023449 2 -0.164797 -0.069133 -0.139894 3 0.013036 0.293129 0.046820 4 -0.414393 -0.039659 0.019755 5 0.061556 -0.032147 -0.034565 6 -0.293058 0.208106 -0.061510 7 -0.298137 0.471279 -0.267107 8 0.124684 -0.114781 -0.114791 9 0.263390 -0.656956 -0.059227 10 0.074448 0.122315 -0.110324 11 0.026924 -0.007044 0.081784 12 0.117143 0.186697 -0.246277 13 -0.062257 -0.038651 -0.089282 14 -0.133173 0.006227 0.248662 15 -0.094953 0.022383 0.095284 16 -0.083083 -0.139561 0.047683 17 -0.294936 -0.047039 -0.071127 18 0.048412 -0.219859 0.006267 19 -0.063069 -0.043265 -0.034182 20 0.034318 0.070810 0.341900 21 -0.089387 -0.195872 0.111533 22 -0.325646 -0.609381 0.101096 23 0.163921 -0.043730 -0.069434 24 0.417033 -0.213516 0.179351 25 0.067157 -0.058869 -0.232805 26 -0.042393 -0.076063 -0.053323 27 0.147673 0.095502 -0.077878 28 0.128697 -0.052675 0.025471 29 -0.089952 0.081685 -0.068559 30 -0.053214 0.110833 0.004751 31 -0.048533 -0.085927 0.039026 32 -0.154196 0.217185 -0.079691 33 -0.038608 -0.154077 0.035866 34 -0.265537 -0.203971 0.236441 35 -0.012439 -0.104213 0.142270 36 -0.124028 -0.128720 -0.024228 37 0.051727 -0.294090 -0.067628 38 -0.099387 0.310820 0.004562 39 -0.027540 0.112395 0.201613 40 -0.107103 0.105046 0.069333 41 -0.049094 -0.398832 -0.008808 42 0.085819 0.077608 -0.114411 43 -0.178305 -0.267695 -0.002163 44 -0.231523 0.023217 0.037374 45 0.149133 0.156785 0.026726 46 -0.028646 0.268089 0.068324 47 0.010362 -0.074993 -0.022434 48 0.391184 0.266326 0.101566 49 -0.066790 0.026822 0.154283 50 0.042982 -0.047369 0.245384 51 0.045156 0.027873 -0.070952 52 -0.001418 -0.045547 0.360637 53 0.008325 0.091955 0.422242 54 -0.037940 -0.066065 0.391834 55 0.022640 0.159746 0.482599 56 0.062340 -0.102270 0.630519 57 0.023634 0.165889 0.544874 58 -0.025378 0.072743 -0.102889 59 -0.038085 0.060144 0.453618 60 -0.051148 -0.113962 0.620400 61 -0.021834 0.048255 0.134728 62 -0.076581 0.017736 -0.023978 63 0.021696 0.005213 0.155984 64 -0.003244 0.069129 -0.013359 65 0.010056 0.051886 0.102087 66 0.073474 0.046078 0.041009 67 0.056379 -0.139066 -0.124177 68 0.057818 0.015848 -0.040688 69 -0.005907 -0.126216 -0.087867 70 -0.004493 0.125231 -0.167746 71 -0.049228 -0.128200 -0.171113 72 -0.042843 0.049088 -0.013673 73 0.007456 0.003208 -0.050877 74 0.017360 0.004443 0.005850 75 0.003334 0.007021 -0.058581 76 0.004716 0.009015 -0.019399 77 -0.005331 -0.000264 -0.049566 78 -0.019224 0.003756 0.005727 79 -0.002019 0.019545 0.017371 80 -0.010118 -0.014700 0.001728 81 0.000705 0.028773 0.025992 82 0.003305 -0.015672 0.022220 83 0.003435 0.021668 0.012640 84 0.009325 -0.016332 0.008490 85 -0.000417 0.022411 0.099582 86 -0.000076 0.045215 0.064760 87 0.003462 0.028436 0.107546 88 0.006084 0.044823 0.091589 89 -0.005305 0.023306 0.109324 90 -0.008942 0.044214 0.091913 91 0.004865 -0.024780 -0.111978 92 0.006168 -0.010003 -0.107700 93 -0.005783 -0.025649 -0.115843 94 -0.005720 -0.010419 -0.105123 95 -0.000180 -0.022150 -0.111859 96 -0.001108 -0.003802 -0.094894 97 -0.001436 0.024871 0.152684 98 -0.001398 0.018090 0.159384 99 0.000014 0.026669 0.156378 100 0.000352 0.020091 0.162024 101 0.001800 0.024317 0.152125 102 0.002362 0.018492 0.159380 103 0.003396 -0.015322 0.019056 104 0.003563 -0.019754 0.014479 105 -0.001577 -0.015918 0.014586 106 -0.001001 -0.019847 0.010309 107 -0.001510 -0.014169 0.019368 108 -0.001526 -0.018407 0.015816 109 0.000333 -0.171293 -0.167149 110 0.000410 -0.168909 -0.171501 111 0.001431 -0.170237 -0.168490 112 0.000991 -0.167440 -0.172794 113 -0.002680 -0.169497 -0.169058 114 -0.002216 -0.168523 -0.172914 115 -0.000645 0.066851 -0.204929 116 -0.001150 0.072319 -0.204518 117 -0.001664 0.066194 -0.202171 118 -0.001728 0.070310 -0.203989 119 0.002090 0.064161 -0.204481 120 0.001114 0.071835 -0.202744 121 -0.000234 0.067900 -0.341774 122 -0.000281 0.066067 -0.338399 123 0.000598 0.068844 -0.335828 124 0.000649 0.066932 -0.334896 125 -0.000440 0.067364 -0.349182 126 -0.000196 0.064657 -0.349488 127 -0.000040 -0.030056 -0.205852 128 0.000003 -0.030714 -0.208086 129 0.000115 -0.030850 -0.210774 130 0.000013 -0.031093 -0.210333 131 -0.000076 -0.028872 -0.197507 132 -0.000095 -0.029022 -0.196506 133 0.532255 0.700933 -0.210868 ---------------------------------------- Tot -0.569614 -0.227389 -0.735614 ---------------------------------------- Max 0.700933 Res 0.155388 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.700933 constrained Stress-tensor-Voigt (kbar): -18.82 -17.77 -8.21 0.03 -0.48 -0.46 (Free)E + p*V (eV/cell) -117932.5471 Target enthalpy (eV/cell) -117981.9490 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 1.851 -0.028 1.633 1.890 1.670 -0.077 -0.139 -0.078 0.006 0.006 0.004 0.006 0.006 2 6.730 1.848 -0.025 1.644 1.867 1.652 -0.076 -0.131 -0.077 0.006 0.006 0.004 0.006 0.007 3 6.757 1.850 -0.029 1.651 1.924 1.619 -0.070 -0.137 -0.079 0.007 0.006 0.004 0.006 0.007 4 6.781 1.808 -0.019 1.722 1.811 1.720 -0.093 -0.099 -0.094 0.008 0.005 0.003 0.004 0.005 5 6.732 1.851 -0.026 1.650 1.888 1.627 -0.076 -0.135 -0.075 0.006 0.006 0.004 0.006 0.007 6 6.765 1.853 -0.031 1.644 1.895 1.657 -0.079 -0.132 -0.071 0.007 0.006 0.004 0.006 0.007 7 6.784 1.858 -0.039 1.662 1.887 1.699 -0.087 -0.130 -0.096 0.006 0.006 0.003 0.006 0.008 8 6.742 1.853 -0.028 1.659 1.884 1.632 -0.080 -0.134 -0.073 0.007 0.006 0.004 0.006 0.006 9 6.792 1.803 -0.019 1.736 1.817 1.718 -0.101 -0.099 -0.090 0.004 0.005 0.003 0.005 0.009 10 6.747 1.851 -0.027 1.680 1.880 1.623 -0.080 -0.136 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.740 1.849 -0.027 1.654 1.897 1.627 -0.075 -0.136 -0.077 0.006 0.006 0.004 0.006 0.007 12 6.783 1.798 -0.011 1.698 1.801 1.731 -0.078 -0.091 -0.091 0.008 0.004 0.004 0.005 0.005 25 6.803 1.862 -0.043 1.750 1.749 1.756 -0.100 -0.107 -0.098 0.006 0.008 0.006 0.008 0.006 26 6.803 1.860 -0.042 1.750 1.755 1.756 -0.101 -0.107 -0.101 0.006 0.008 0.005 0.008 0.007 27 6.797 1.881 -0.052 1.712 1.799 1.743 -0.104 -0.115 -0.101 0.008 0.006 0.007 0.006 0.006 28 6.804 1.860 -0.042 1.757 1.749 1.752 -0.098 -0.107 -0.101 0.006 0.007 0.006 0.008 0.006 29 6.801 1.860 -0.042 1.752 1.746 1.755 -0.101 -0.105 -0.098 0.006 0.008 0.006 0.007 0.006 30 6.788 1.858 -0.039 1.745 1.744 1.747 -0.098 -0.104 -0.098 0.006 0.007 0.005 0.007 0.006 31 6.794 1.860 -0.040 1.751 1.747 1.749 -0.100 -0.107 -0.099 0.006 0.008 0.005 0.007 0.006 32 6.802 1.859 -0.042 1.757 1.753 1.747 -0.101 -0.106 -0.099 0.007 0.008 0.006 0.008 0.006 33 6.794 1.860 -0.041 1.750 1.757 1.738 -0.099 -0.108 -0.097 0.006 0.007 0.005 0.007 0.006 34 6.771 1.874 -0.046 1.745 1.760 1.708 -0.101 -0.099 -0.100 0.007 0.005 0.005 0.005 0.007 35 6.801 1.860 -0.042 1.748 1.763 1.747 -0.099 -0.109 -0.099 0.006 0.008 0.005 0.007 0.007 36 6.814 1.877 -0.053 1.749 1.812 1.722 -0.107 -0.118 -0.103 0.007 0.006 0.007 0.006 0.008 49 6.825 1.856 -0.044 1.771 1.754 1.768 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 50 6.821 1.855 -0.042 1.770 1.753 1.764 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.830 1.856 -0.044 1.774 1.755 1.771 -0.107 -0.103 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.818 1.855 -0.042 1.769 1.751 1.763 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.818 1.855 -0.042 1.766 1.752 1.765 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.007 54 6.816 1.855 -0.041 1.766 1.753 1.760 -0.103 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.813 1.856 -0.041 1.756 1.758 1.762 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.814 1.856 -0.041 1.760 1.758 1.760 -0.103 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 57 6.812 1.856 -0.041 1.757 1.757 1.760 -0.101 -0.108 -0.102 0.006 0.007 0.006 0.008 0.007 58 6.831 1.857 -0.045 1.769 1.758 1.773 -0.106 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 59 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 60 6.813 1.856 -0.041 1.759 1.757 1.760 -0.102 -0.107 -0.101 0.007 0.008 0.006 0.008 0.007 73 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 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 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.770 1.765 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 1.766 -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 1.768 -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 -0.041 1.766 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 1.748 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 1.765 1.748 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 1.736 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 1.736 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 1.089 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 1.089 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 11.144 0.348 0.228 1.965 1.980 1.967 1.979 1.956 0.010 0.007 0.009 0.007 0.009 0.228 0.225 0.225 14 11.137 0.307 0.256 1.961 1.970 1.962 1.970 1.956 0.010 0.009 0.011 0.010 0.010 0.230 0.239 0.236 15 11.169 0.402 0.232 1.965 1.982 1.967 1.990 1.962 0.011 0.006 0.005 0.003 0.009 0.234 0.198 0.204 16 11.129 0.326 0.244 1.957 1.980 1.966 1.974 1.965 0.009 0.007 0.010 0.009 0.010 0.212 0.228 0.233 17 11.133 0.328 0.242 1.965 1.975 1.967 1.978 1.960 0.010 0.008 0.010 0.007 0.009 0.227 0.230 0.217 18 11.128 0.321 0.247 1.955 1.977 1.965 1.974 1.965 0.010 0.008 0.011 0.009 0.010 0.218 0.230 0.229 19 11.133 0.323 0.247 1.950 1.974 1.960 1.974 1.957 0.011 0.010 0.011 0.009 0.011 0.232 0.233 0.230 20 11.139 0.313 0.250 1.973 1.972 1.972 1.976 1.958 0.008 0.008 0.010 0.007 0.009 0.227 0.234 0.221 21 11.140 0.323 0.248 1.946 1.974 1.966 1.973 1.965 0.010 0.009 0.011 0.009 0.010 0.234 0.235 0.227 22 11.113 0.013 0.444 1.977 1.978 1.983 1.975 1.978 0.007 0.005 0.003 0.006 0.007 0.250 0.237 0.250 23 11.139 0.321 0.249 1.951 1.973 1.966 1.971 1.962 0.010 0.009 0.011 0.009 0.010 0.232 0.236 0.229 24 11.185 0.421 0.233 1.964 1.988 1.966 1.984 1.964 0.009 0.004 0.004 0.005 0.011 0.217 0.191 0.224 37 11.214 0.342 0.253 1.976 1.980 1.973 1.977 1.976 0.004 0.005 0.007 0.005 0.006 0.232 0.236 0.243 38 11.176 0.354 0.227 1.973 1.979 1.972 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.234 0.225 0.229 39 11.210 0.348 0.246 1.976 1.980 1.973 1.978 1.976 0.004 0.005 0.006 0.005 0.005 0.233 0.234 0.241 40 11.191 0.377 0.215 1.973 1.979 1.972 1.978 1.975 0.006 0.006 0.008 0.006 0.006 0.233 0.226 0.231 41 11.190 0.355 0.229 1.976 1.977 1.973 1.978 1.974 0.005 0.006 0.007 0.005 0.006 0.232 0.227 0.238 42 11.185 0.374 0.216 1.974 1.979 1.973 1.979 1.974 0.006 0.005 0.007 0.005 0.007 0.232 0.224 0.230 43 11.185 0.368 0.220 1.974 1.978 1.973 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.231 0.223 0.234 44 11.188 0.365 0.221 1.977 1.979 1.975 1.978 1.972 0.006 0.006 0.008 0.006 0.006 0.233 0.230 0.228 45 11.185 0.368 0.220 1.974 1.979 1.973 1.977 1.974 0.006 0.005 0.008 0.006 0.006 0.231 0.223 0.235 46 11.191 0.369 0.219 1.977 1.979 1.975 1.978 1.973 0.006 0.005 0.008 0.006 0.006 0.234 0.228 0.229 47 11.190 0.378 0.214 1.972 1.979 1.974 1.979 1.976 0.006 0.006 0.008 0.006 0.006 0.223 0.227 0.236 48 11.200 0.331 0.256 1.977 1.976 1.972 1.980 1.976 0.005 0.005 0.007 0.005 0.004 0.241 0.234 0.230 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 0.233 62 11.168 0.325 0.240 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.230 0.229 0.232 63 11.167 0.328 0.238 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.227 0.233 64 11.173 0.330 0.238 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.231 0.234 65 11.170 0.330 0.237 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 66 11.164 0.326 0.239 1.976 1.979 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 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.228 68 11.174 0.345 0.229 1.976 1.980 1.973 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.231 0.229 0.231 69 11.171 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.232 0.228 0.228 70 11.175 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 71 11.177 0.342 0.232 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.006 0.005 0.006 0.233 0.231 0.228 72 11.172 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 0.227 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 0.245 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 0.321 0.244 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 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 0.231 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 0.006 0.228 0.228 0.228 93 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 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 0.201 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 2.016 0.461 0.036 0.170 0.281 0.167 0.112 0.055 0.126 0.150 0.113 0.061 0.133 0.151 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 27. Mean atomic displacement = 0.0454 * Maximum dynamic memory allocated = 1505 MB siesta: ============================== Begin CG move = 82 ============================== outcoor: Atomic coordinates (fractional): 0.48350327 0.42154137 0.37843931 1 1 O 0.48239572 0.92083342 0.37479458 1 2 O 0.98791996 0.14838732 0.38059539 1 3 O 0.99249620 0.65680666 0.37798509 1 4 O 0.65331331 0.17126692 0.37593985 1 5 O 0.63388632 0.67907992 0.38228306 1 6 O 0.83560775 0.42556213 0.37524996 1 7 O 0.81660248 0.91568917 0.37629493 1 8 O 0.14068028 0.43367309 0.37841614 1 9 O 0.15333714 0.91348603 0.37791357 1 10 O 0.31695833 0.17131572 0.37548418 1 11 O 0.30796506 0.66042767 0.38080368 1 12 O 0.65247569 0.34070696 0.36792972 2 13 Zn 0.64962672 0.83732335 0.36535339 2 14 Zn 0.99017355 0.31536204 0.38012325 2 15 Zn 0.98552732 0.83723087 0.36695421 2 16 Zn 0.31919730 0.33855955 0.36655488 2 17 Zn 0.31763394 0.82843824 0.36727993 2 18 Zn 0.48536102 0.08806237 0.36590655 2 19 Zn 0.48081263 0.58775107 0.36758851 2 20 Zn 0.15846534 0.07882691 0.36716630 2 21 Zn -0.03346264 0.50415039 0.34593391 2 22 Zn 0.81686303 0.08144129 0.36600448 2 23 Zn 0.79914234 0.59689904 0.38251181 2 24 Zn 0.64567960 0.33608350 0.32459321 1 25 O 0.65347393 0.83119755 0.32250540 1 26 O 0.98231669 0.34315772 0.32417270 1 27 O 0.98283591 0.83614830 0.32367653 1 28 O 0.32057531 0.33221098 0.32365353 1 29 O 0.31692965 0.82757055 0.32364102 1 30 O 0.48677000 0.08289263 0.32215197 1 31 O 0.48438260 0.58816164 0.32422684 1 32 O 0.14973888 0.08634868 0.32307828 1 33 O 0.14189896 0.58248502 0.32495202 1 34 O 0.81833764 0.08860350 0.32240916 1 35 O 0.82083318 0.58443381 0.32255282 1 36 O 0.80745283 0.41259185 0.30852223 2 37 Zn 0.81784141 0.92076887 0.30954901 2 38 Zn 0.15856358 0.41337463 0.30857685 2 39 Zn 0.15285625 0.91825623 0.30958973 2 40 Zn 0.48407539 0.42186751 0.30955319 2 41 Zn 0.48341269 0.91285683 0.30973997 2 42 Zn 0.65118921 0.17271752 0.30928497 2 43 Zn 0.65245714 0.66450270 0.30883374 2 44 Zn 0.31816344 0.16307908 0.30896178 2 45 Zn 0.31446310 0.66179620 0.30947136 2 46 Zn 0.98523323 0.17251721 0.30944654 2 47 Zn 0.97998475 0.67797497 0.30728408 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 0.15701295 0.58970740 0.37788162 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 -6.6407 D Electric field for dipole correction = 0.000000 -0.000000 0.001836 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117982.3065 -117981.9074 -117981.9891 0.0912 -5.1396 Dipole moment in unit cell = -0.0000 0.0000 -64.2164 D Electric field for dipole correction = 0.000000 -0.000000 0.017750 Ry/Bohr/e siesta: 2 -118950.4272 -117966.9288 -117967.0129 6.9724 -1.1311 Dipole moment in unit cell = -0.0000 0.0000 -7.1906 D Electric field for dipole correction = 0.000000 -0.000000 0.001988 Ry/Bohr/e siesta: 3 -117982.1401 -117981.8737 -117982.0479 0.0616 -5.1184 Dipole moment in unit cell = -0.0000 0.0000 -7.4151 D Electric field for dipole correction = 0.000000 -0.000000 0.002050 Ry/Bohr/e siesta: 4 -117982.1125 -117981.8564 -117981.9430 0.0625 -5.1054 Dipole moment in unit cell = -0.0000 0.0000 -7.6107 D Electric field for dipole correction = 0.000000 -0.000000 0.002104 Ry/Bohr/e siesta: 5 -117982.0986 -117981.8376 -117981.9209 0.0567 -5.0946 Dipole moment in unit cell = -0.0000 0.0000 -7.6423 D Electric field for dipole correction = 0.000000 -0.000000 0.002112 Ry/Bohr/e siesta: 6 -117982.0930 -117981.8313 -117981.9115 0.0539 -5.0970 Dipole moment in unit cell = -0.0000 0.0000 -7.3566 D Electric field for dipole correction = 0.000000 -0.000000 0.002033 Ry/Bohr/e siesta: 7 -117982.0830 -117981.8064 -117981.8864 0.0703 -5.1656 Dipole moment in unit cell = -0.0000 0.0000 -7.5079 D Electric field for dipole correction = 0.000000 -0.000000 0.002075 Ry/Bohr/e siesta: 8 -117982.0793 -117981.7713 -117981.8592 0.0697 -5.1702 Dipole moment in unit cell = -0.0000 0.0000 -7.7470 D Electric field for dipole correction = 0.000000 -0.000000 0.002141 Ry/Bohr/e siesta: 9 -117982.0690 -117981.7491 -117981.8350 0.0486 -5.1477 Dipole moment in unit cell = -0.0000 0.0000 -7.7715 D Electric field for dipole correction = 0.000000 -0.000000 0.002148 Ry/Bohr/e siesta: 10 -117982.0689 -117981.7417 -117981.8227 0.0633 -5.1464 Dipole moment in unit cell = -0.0000 0.0000 -7.7874 D Electric field for dipole correction = 0.000000 -0.000000 0.002152 Ry/Bohr/e siesta: 11 -117982.0656 -117981.7309 -117981.8123 0.0202 -5.1465 Dipole moment in unit cell = -0.0000 0.0000 -7.7522 D Electric field for dipole correction = 0.000000 -0.000000 0.002143 Ry/Bohr/e siesta: 12 -117982.0644 -117981.7338 -117981.8169 0.0119 -5.1482 Dipole moment in unit cell = -0.0000 0.0000 -7.8928 D Electric field for dipole correction = 0.000000 -0.000000 0.002182 Ry/Bohr/e siesta: 13 -117982.0620 -117981.7364 -117981.8204 0.0410 -5.1171 Dipole moment in unit cell = -0.0000 0.0000 -7.8986 D Electric field for dipole correction = 0.000000 -0.000000 0.002183 Ry/Bohr/e siesta: 14 -117982.0613 -117981.7422 -117981.8231 0.0182 -5.1146 Dipole moment in unit cell = -0.0000 0.0000 -7.8406 D Electric field for dipole correction = 0.000000 -0.000000 0.002167 Ry/Bohr/e siesta: 15 -117982.0593 -117981.7638 -117981.8442 0.0053 -5.1218 Dipole moment in unit cell = -0.0000 0.0000 -7.7572 D Electric field for dipole correction = 0.000000 -0.000000 0.002144 Ry/Bohr/e siesta: 16 -117982.0576 -117981.8097 -117981.8908 0.0254 -5.1277 Dipole moment in unit cell = -0.0000 0.0000 -7.7201 D Electric field for dipole correction = 0.000000 -0.000000 0.002134 Ry/Bohr/e siesta: 17 -117982.0570 -117981.8497 -117981.9317 0.0128 -5.1279 Dipole moment in unit cell = -0.0000 0.0000 -7.7118 D Electric field for dipole correction = 0.000000 -0.000000 0.002132 Ry/Bohr/e siesta: 18 -117982.0570 -117981.8611 -117981.9429 0.0046 -5.1283 Dipole moment in unit cell = -0.0000 0.0000 -7.7228 D Electric field for dipole correction = 0.000000 -0.000000 0.002135 Ry/Bohr/e siesta: 19 -117982.0565 -117981.9135 -117981.9953 0.0072 -5.1235 Dipole moment in unit cell = -0.0000 0.0000 -7.7192 D Electric field for dipole correction = 0.000000 -0.000000 0.002134 Ry/Bohr/e siesta: 20 -117982.0563 -117981.9389 -117982.0206 0.0072 -5.1221 Dipole moment in unit cell = -0.0000 0.0000 -7.7275 D Electric field for dipole correction = 0.000000 -0.000000 0.002136 Ry/Bohr/e siesta: 21 -117982.0564 -117981.9458 -117982.0276 0.0045 -5.1205 Dipole moment in unit cell = -0.0000 0.0000 -7.7252 D Electric field for dipole correction = 0.000000 -0.000000 0.002135 Ry/Bohr/e siesta: 22 -117982.0564 -117981.9460 -117982.0276 0.0046 -5.1208 Dipole moment in unit cell = -0.0000 0.0000 -7.7238 D Electric field for dipole correction = 0.000000 -0.000000 0.002135 Ry/Bohr/e siesta: 23 -117982.0564 -117981.9470 -117982.0287 0.0044 -5.1210 Dipole moment in unit cell = -0.0000 0.0000 -7.7290 D Electric field for dipole correction = 0.000000 -0.000000 0.002136 Ry/Bohr/e siesta: 24 -117982.0564 -117981.9514 -117982.0331 0.0013 -5.1205 Dipole moment in unit cell = -0.0000 0.0000 -7.7225 D Electric field for dipole correction = 0.000000 -0.000000 0.002135 Ry/Bohr/e siesta: 25 -117982.0561 -117982.0193 -117982.1008 0.0048 -5.1242 Dipole moment in unit cell = -0.0000 0.0000 -7.7306 D Electric field for dipole correction = 0.000000 -0.000000 0.002137 Ry/Bohr/e siesta: 26 -117982.0561 -117982.0252 -117982.1069 0.0020 -5.1233 Dipole moment in unit cell = -0.0000 0.0000 -7.7308 D Electric field for dipole correction = 0.000000 -0.000000 0.002137 Ry/Bohr/e siesta: 27 -117982.0561 -117982.0309 -117982.1125 0.0009 -5.1232 Dipole moment in unit cell = -0.0000 0.0000 -7.7306 D Electric field for dipole correction = 0.000000 -0.000000 0.002137 Ry/Bohr/e siesta: 28 -117982.0561 -117982.0321 -117982.1137 0.0007 -5.1231 Dipole moment in unit cell = -0.0000 0.0000 -7.7302 D Electric field for dipole correction = 0.000000 -0.000000 0.002137 Ry/Bohr/e siesta: 29 -117982.0560 -117982.0379 -117982.1195 0.0007 -5.1230 Dipole moment in unit cell = -0.0000 0.0000 -7.7312 D Electric field for dipole correction = 0.000000 -0.000000 0.002137 Ry/Bohr/e siesta: 30 -117982.0560 -117982.0387 -117982.1203 0.0007 -5.1228 Dipole moment in unit cell = -0.0000 0.0000 -7.7322 D Electric field for dipole correction = 0.000000 -0.000000 0.002137 Ry/Bohr/e siesta: 31 -117982.0560 -117982.0440 -117982.1256 0.0006 -5.1226 Dipole moment in unit cell = -0.0000 0.0000 -7.7322 D Electric field for dipole correction = 0.000000 -0.000000 0.002137 Ry/Bohr/e siesta: 32 -117982.0560 -117982.0446 -117982.1262 0.0005 -5.1226 Dipole moment in unit cell = -0.0000 0.0000 -7.7322 D Electric field for dipole correction = 0.000000 -0.000000 0.002137 Ry/Bohr/e siesta: 33 -117982.0560 -117982.0449 -117982.1266 0.0004 -5.1226 Dipole moment in unit cell = -0.0000 0.0000 -7.7324 D Electric field for dipole correction = 0.000000 -0.000000 0.002137 Ry/Bohr/e siesta: E_KS(eV) = -117982.0470 siesta: Atomic forces (eV/Ang): 1 0.197379 -0.028728 -0.105259 2 -0.165213 -0.166787 -0.130764 3 -0.118957 0.505824 -0.050909 4 0.057350 0.092453 -0.047899 5 0.098203 0.062073 -0.058235 6 0.085122 0.034245 -0.028661 7 -0.476438 0.235601 0.215445 8 0.082899 -0.247672 -0.066374 9 0.471962 -0.106750 -0.179698 10 0.022234 -0.142807 -0.104840 11 0.181850 0.225491 0.115753 12 0.605944 0.755670 -0.030076 13 -0.032781 -0.134223 -0.095758 14 0.005135 -0.015964 0.182903 15 0.019901 -0.164212 0.115021 16 -0.052414 -0.205230 0.067624 17 -0.250909 0.156100 0.055868 18 0.106344 0.202328 0.113675 19 -0.012704 0.038211 -0.080700 20 0.252157 -0.188071 0.069919 21 -0.153563 -0.257896 0.023507 22 -0.021253 -0.296097 0.204066 23 0.070889 0.015846 -0.025864 24 -0.023439 -0.117071 0.206954 25 0.064944 0.123141 -0.151283 26 -0.066868 -0.016425 0.054873 27 0.265223 -0.069205 -0.157071 28 0.243283 0.239013 0.124196 29 -0.068184 0.034381 -0.086583 30 -0.127900 0.160510 0.044254 31 -0.040676 -0.103574 -0.001217 32 -0.065834 -0.102052 -0.022655 33 -0.013430 -0.142578 0.062816 34 -0.240406 -0.114905 0.339698 35 0.021105 -0.026229 0.110433 36 0.044217 -0.084813 -0.220777 37 -0.116820 -0.142863 -0.187570 38 -0.084691 0.146851 -0.050714 39 -0.003216 -0.108080 0.255879 40 -0.138518 0.128283 0.103089 41 -0.110946 -0.262406 0.093427 42 0.059266 0.048962 -0.039341 43 -0.148385 -0.377734 -0.123054 44 -0.204201 -0.016398 0.096258 45 0.058881 0.242266 0.059390 46 -0.073240 0.192391 -0.152087 47 -0.036072 0.074647 0.000418 48 0.372440 0.060266 0.033782 49 -0.074445 0.004530 0.017249 50 0.043513 -0.028143 0.246678 51 0.055118 0.063930 0.074689 52 -0.002294 -0.027493 0.345424 53 0.009099 0.092742 0.392182 54 -0.039139 -0.047375 0.299322 55 0.021255 0.143030 0.513827 56 0.038361 -0.083747 0.523221 57 0.020404 0.144353 0.532064 58 0.031947 0.047638 -0.003835 59 -0.031535 0.052240 0.458049 60 -0.092397 -0.126258 0.693661 61 -0.028285 0.044266 0.131634 62 -0.074264 0.021353 0.026709 63 0.032331 0.021784 0.144322 64 -0.005849 0.080164 0.003967 65 0.006072 0.052189 0.093315 66 0.077447 0.046316 -0.000634 67 0.045605 -0.127391 -0.107177 68 0.040508 -0.003259 -0.031120 69 -0.007318 -0.118232 -0.069575 70 -0.012934 0.112368 -0.140586 71 -0.039976 -0.129572 -0.165246 72 -0.020265 0.033464 -0.013866 73 0.007530 0.003961 -0.056763 74 0.017169 0.006157 0.000917 75 0.001532 0.005362 -0.057710 76 0.004155 0.008427 -0.024135 77 -0.003371 0.000884 -0.051168 78 -0.017685 0.002380 -0.008112 79 -0.001656 0.016995 0.017778 80 -0.007563 -0.011963 0.002506 81 0.002669 0.026186 0.021341 82 0.003268 -0.015334 0.018432 83 0.000530 0.020979 0.007436 84 0.006711 -0.013722 0.006303 85 -0.001907 0.023189 0.101068 86 0.001909 0.043122 0.068926 87 0.002791 0.028608 0.107214 88 0.003598 0.041691 0.095745 89 -0.003182 0.024301 0.111894 90 -0.008536 0.042887 0.095191 91 0.003256 -0.021302 -0.109012 92 0.004733 -0.010622 -0.106137 93 -0.005497 -0.025347 -0.112195 94 -0.005161 -0.009852 -0.102676 95 0.001157 -0.021228 -0.110449 96 -0.000253 -0.004654 -0.095974 97 -0.001247 0.024842 0.152550 98 -0.000901 0.018863 0.157853 99 0.000243 0.026454 0.155358 100 -0.000048 0.020479 0.160128 101 0.001351 0.024078 0.151377 102 0.002243 0.018774 0.158575 103 0.003206 -0.015469 0.018222 104 0.003429 -0.019776 0.013629 105 -0.001700 -0.016096 0.013894 106 -0.001168 -0.019649 0.010028 107 -0.001273 -0.014701 0.017912 108 -0.001260 -0.018163 0.015540 109 0.000551 -0.171383 -0.167075 110 0.000113 -0.168950 -0.170916 111 0.001153 -0.170320 -0.168275 112 0.000902 -0.167719 -0.171634 113 -0.002574 -0.169704 -0.168566 114 -0.001749 -0.168541 -0.172297 115 -0.000446 0.067152 -0.204373 116 -0.001267 0.072037 -0.204014 117 -0.001546 0.066399 -0.201670 118 -0.001501 0.070379 -0.203755 119 0.001814 0.064621 -0.204314 120 0.001046 0.071484 -0.202477 121 -0.000296 0.067876 -0.342169 122 -0.000201 0.066123 -0.338895 123 0.000556 0.068868 -0.336258 124 0.000542 0.066941 -0.335430 125 -0.000387 0.067191 -0.349630 126 -0.000169 0.064789 -0.350042 127 -0.000057 -0.030025 -0.205657 128 0.000029 -0.030665 -0.207908 129 0.000112 -0.030824 -0.210577 130 -0.000015 -0.031064 -0.210154 131 -0.000064 -0.028877 -0.197324 132 -0.000095 -0.028971 -0.196337 133 -0.697700 -0.491366 -0.596617 ---------------------------------------- Tot -0.159550 -0.279130 -0.754744 ---------------------------------------- Max 0.755670 Res 0.155188 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.755670 constrained Stress-tensor-Voigt (kbar): -18.79 -17.49 -8.16 -0.11 -0.53 -0.41 (Free)E + p*V (eV/cell) -117933.1197 Target enthalpy (eV/cell) -117982.1286 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 1.852 -0.028 1.633 1.886 1.670 -0.077 -0.138 -0.079 0.006 0.006 0.004 0.006 0.006 2 6.729 1.848 -0.025 1.645 1.867 1.650 -0.075 -0.132 -0.077 0.006 0.006 0.004 0.006 0.007 3 6.752 1.852 -0.029 1.649 1.918 1.618 -0.071 -0.135 -0.078 0.007 0.006 0.004 0.005 0.006 4 6.774 1.803 -0.017 1.723 1.817 1.704 -0.093 -0.100 -0.089 0.008 0.005 0.003 0.004 0.005 5 6.730 1.851 -0.026 1.652 1.885 1.626 -0.076 -0.135 -0.075 0.006 0.006 0.004 0.006 0.006 6 6.762 1.852 -0.031 1.643 1.893 1.658 -0.079 -0.131 -0.073 0.007 0.005 0.004 0.006 0.007 7 6.794 1.866 -0.046 1.683 1.860 1.717 -0.095 -0.121 -0.102 0.006 0.006 0.004 0.006 0.009 8 6.746 1.852 -0.029 1.661 1.887 1.633 -0.080 -0.135 -0.073 0.007 0.006 0.004 0.006 0.006 9 6.769 1.794 -0.012 1.706 1.824 1.709 -0.089 -0.101 -0.087 0.004 0.004 0.003 0.005 0.009 10 6.746 1.851 -0.027 1.678 1.882 1.623 -0.079 -0.137 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.744 1.849 -0.027 1.657 1.901 1.624 -0.076 -0.137 -0.076 0.006 0.006 0.004 0.006 0.007 12 6.813 1.802 -0.017 1.711 1.813 1.751 -0.083 -0.093 -0.098 0.008 0.005 0.004 0.005 0.005 25 6.806 1.862 -0.044 1.749 1.752 1.758 -0.099 -0.108 -0.099 0.007 0.008 0.006 0.008 0.006 26 6.802 1.860 -0.042 1.749 1.755 1.755 -0.101 -0.108 -0.101 0.006 0.008 0.005 0.008 0.007 27 6.800 1.880 -0.051 1.712 1.810 1.738 -0.105 -0.117 -0.100 0.009 0.006 0.007 0.006 0.006 28 6.804 1.859 -0.042 1.752 1.751 1.755 -0.097 -0.107 -0.102 0.006 0.007 0.006 0.008 0.007 29 6.798 1.860 -0.041 1.751 1.745 1.755 -0.101 -0.105 -0.098 0.006 0.008 0.005 0.007 0.006 30 6.791 1.857 -0.039 1.744 1.749 1.749 -0.098 -0.105 -0.099 0.006 0.007 0.005 0.007 0.006 31 6.794 1.860 -0.040 1.752 1.746 1.748 -0.100 -0.107 -0.098 0.006 0.008 0.005 0.007 0.006 32 6.799 1.858 -0.041 1.755 1.755 1.742 -0.101 -0.106 -0.098 0.007 0.007 0.006 0.008 0.006 33 6.796 1.860 -0.041 1.749 1.760 1.738 -0.098 -0.108 -0.097 0.006 0.007 0.005 0.007 0.006 34 6.759 1.873 -0.045 1.747 1.728 1.715 -0.099 -0.090 -0.100 0.006 0.005 0.006 0.005 0.007 35 6.802 1.860 -0.042 1.748 1.763 1.748 -0.099 -0.109 -0.100 0.006 0.008 0.005 0.007 0.007 36 6.814 1.873 -0.051 1.745 1.822 1.720 -0.106 -0.119 -0.102 0.007 0.006 0.007 0.006 0.008 49 6.827 1.856 -0.044 1.772 1.756 1.768 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 50 6.820 1.855 -0.042 1.769 1.754 1.763 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.827 1.856 -0.044 1.771 1.754 1.770 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.819 1.855 -0.042 1.769 1.751 1.764 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.819 1.855 -0.042 1.767 1.752 1.766 -0.104 -0.103 -0.105 0.007 0.008 0.006 0.008 0.007 54 6.818 1.855 -0.041 1.767 1.753 1.762 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.812 1.855 -0.041 1.755 1.758 1.760 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.816 1.856 -0.042 1.760 1.760 1.761 -0.103 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 57 6.812 1.856 -0.041 1.758 1.757 1.759 -0.101 -0.108 -0.102 0.006 0.008 0.006 0.008 0.007 58 6.829 1.857 -0.044 1.769 1.758 1.772 -0.106 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 59 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 60 6.810 1.856 -0.041 1.757 1.756 1.758 -0.101 -0.107 -0.101 0.007 0.007 0.006 0.007 0.007 73 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 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 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 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 77 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 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 1.748 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 -0.041 1.766 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 1.748 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 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.765 1.748 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 1.773 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 1.736 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 11.150 0.357 0.223 1.966 1.980 1.967 1.980 1.958 0.010 0.007 0.009 0.007 0.009 0.229 0.223 0.224 14 11.139 0.311 0.255 1.961 1.970 1.962 1.970 1.956 0.010 0.009 0.011 0.010 0.010 0.229 0.239 0.235 15 11.167 0.416 0.227 1.966 1.982 1.967 1.990 1.963 0.011 0.006 0.004 0.003 0.009 0.232 0.188 0.204 16 11.134 0.332 0.241 1.957 1.980 1.967 1.974 1.965 0.009 0.007 0.010 0.009 0.010 0.212 0.229 0.233 17 11.141 0.339 0.236 1.966 1.976 1.967 1.979 1.961 0.010 0.008 0.010 0.007 0.009 0.226 0.229 0.218 18 11.126 0.316 0.249 1.955 1.977 1.966 1.974 1.966 0.010 0.008 0.010 0.008 0.010 0.217 0.230 0.229 19 11.132 0.323 0.247 1.949 1.974 1.960 1.974 1.957 0.011 0.010 0.011 0.009 0.012 0.232 0.233 0.230 20 11.132 0.304 0.254 1.972 1.973 1.972 1.976 1.957 0.008 0.007 0.010 0.007 0.009 0.227 0.235 0.220 21 11.135 0.316 0.252 1.945 1.974 1.966 1.972 1.964 0.010 0.009 0.011 0.009 0.011 0.235 0.236 0.227 22 11.105 0.017 0.439 1.977 1.978 1.983 1.975 1.978 0.006 0.005 0.003 0.005 0.007 0.249 0.237 0.245 23 11.141 0.321 0.249 1.952 1.972 1.966 1.971 1.962 0.010 0.009 0.011 0.009 0.010 0.233 0.236 0.229 24 11.177 0.429 0.226 1.966 1.988 1.967 1.984 1.965 0.009 0.003 0.003 0.005 0.011 0.214 0.182 0.225 37 11.210 0.328 0.261 1.976 1.980 1.973 1.977 1.975 0.005 0.005 0.006 0.005 0.006 0.234 0.237 0.243 38 11.174 0.352 0.228 1.973 1.978 1.972 1.979 1.974 0.006 0.006 0.007 0.005 0.006 0.233 0.225 0.229 39 11.208 0.353 0.241 1.976 1.980 1.973 1.978 1.976 0.005 0.005 0.007 0.005 0.005 0.232 0.232 0.241 40 11.194 0.379 0.214 1.974 1.979 1.972 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.234 0.226 0.231 41 11.192 0.361 0.226 1.976 1.977 1.973 1.979 1.974 0.005 0.006 0.008 0.005 0.006 0.232 0.227 0.237 42 11.181 0.368 0.219 1.974 1.979 1.973 1.979 1.974 0.006 0.005 0.008 0.005 0.007 0.231 0.224 0.230 43 11.182 0.365 0.222 1.974 1.978 1.973 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.231 0.222 0.233 44 11.183 0.359 0.223 1.976 1.979 1.974 1.978 1.972 0.006 0.006 0.008 0.006 0.006 0.232 0.230 0.229 45 11.186 0.371 0.219 1.974 1.979 1.973 1.977 1.974 0.006 0.005 0.008 0.006 0.006 0.231 0.223 0.234 46 11.192 0.372 0.218 1.977 1.979 1.974 1.978 1.973 0.006 0.005 0.008 0.006 0.006 0.234 0.227 0.229 47 11.191 0.378 0.214 1.973 1.979 1.974 1.979 1.976 0.006 0.006 0.008 0.006 0.007 0.224 0.228 0.235 48 11.198 0.336 0.251 1.977 1.976 1.972 1.981 1.975 0.005 0.005 0.007 0.005 0.005 0.241 0.233 0.229 61 11.168 0.330 0.237 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.227 0.233 62 11.165 0.324 0.240 1.976 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.230 0.228 0.232 63 11.167 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 64 11.173 0.330 0.238 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.230 0.234 65 11.170 0.330 0.237 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 66 11.169 0.328 0.239 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.230 0.229 0.233 67 11.172 0.340 0.232 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.228 68 11.174 0.344 0.229 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 69 11.170 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.232 0.228 0.228 70 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 0.230 0.230 0.231 71 11.177 0.341 0.232 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.006 0.005 0.006 0.233 0.231 0.228 72 11.171 0.342 0.230 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.230 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 0.233 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 0.321 0.244 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 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 0.371 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 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 0.201 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 2.045 0.467 0.036 0.171 0.287 0.161 0.118 0.052 0.126 0.152 0.114 0.068 0.136 0.158 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1509 MB siesta: ============================== Begin CG move = 83 ============================== outcoor: Atomic coordinates (fractional): 0.48529362 0.42248722 0.37860410 1 1 O 0.48101470 0.92074817 0.37472568 1 2 O 0.98871240 0.14568308 0.38153651 1 3 O 0.98936473 0.65564376 0.37836990 1 4 O 0.65413067 0.17097131 0.37585101 1 5 O 0.63159114 0.67966638 0.38246628 1 6 O 0.83896859 0.42754712 0.37368911 1 7 O 0.81640935 0.91488625 0.37611782 1 8 O 0.13981450 0.43137945 0.37938990 1 9 O 0.15406804 0.91414831 0.37761583 1 10 O 0.31689777 0.17028938 0.37557986 1 11 O 0.30658036 0.65837978 0.37933240 1 12 O 0.65273170 0.34112115 0.36759431 2 13 Zn 0.64835870 0.83743276 0.36531507 2 14 Zn 0.99126009 0.31366537 0.38209497 2 15 Zn 0.98568930 0.83714452 0.36680624 2 16 Zn 0.31948928 0.33798703 0.36660210 2 17 Zn 0.31722508 0.82664506 0.36677341 2 18 Zn 0.48545637 0.08773590 0.36603250 2 19 Zn 0.47955525 0.58841856 0.36779433 2 20 Zn 0.15929551 0.07911683 0.36735494 2 21 Zn -0.04371874 0.49960294 0.34647237 2 22 Zn 0.81792840 0.07979076 0.36602262 2 23 Zn 0.79973890 0.59811113 0.38413777 2 24 Zn 0.64500297 0.33490175 0.32425247 1 25 O 0.65337759 0.83150339 0.32224599 1 26 O 0.98109464 0.34295051 0.32383748 1 27 O 0.98237216 0.83410172 0.32344070 1 28 O 0.32017709 0.33306023 0.32370539 1 29 O 0.31698845 0.82800998 0.32328221 1 30 O 0.48649747 0.08273735 0.32229049 1 31 O 0.48328610 0.59038758 0.32410006 1 32 O 0.14969288 0.08681715 0.32312391 1 33 O 0.14169170 0.58083791 0.32661224 1 34 O 0.81830004 0.08799538 0.32260600 1 35 O 0.81884595 0.58385780 0.32183194 1 36 O 0.80757610 0.41127960 0.30830666 2 37 Zn 0.81794651 0.92116442 0.30960497 2 38 Zn 0.15725503 0.41452206 0.30890387 2 39 Zn 0.15241327 0.91965262 0.30956388 2 40 Zn 0.48413265 0.42214788 0.30945517 2 41 Zn 0.48362950 0.91308148 0.30939862 2 42 Zn 0.65101415 0.17244943 0.30945651 2 43 Zn 0.65195371 0.66511286 0.30861757 2 44 Zn 0.31862548 0.16307630 0.30894036 2 45 Zn 0.31308505 0.66200482 0.30980670 2 46 Zn 0.98526776 0.17172802 0.30940501 2 47 Zn 0.98362521 0.67650734 0.30753519 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 0.15744112 0.59084246 0.37616478 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 -6.0620 D Electric field for dipole correction = 0.000000 -0.000000 0.001676 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117982.3389 -117981.9121 -117981.9937 0.1113 -5.1097 Dipole moment in unit cell = -0.0000 0.0000 -90.2016 D Electric field for dipole correction = 0.000000 -0.000000 0.024932 Ry/Bohr/e siesta: 2 -120448.5586 -117951.0622 -117951.1369 13.4185 -0.7686 Dipole moment in unit cell = -0.0000 0.0000 -6.8841 D Electric field for dipole correction = 0.000000 -0.000000 0.001903 Ry/Bohr/e siesta: 3 -117982.0048 -117981.8801 -117982.0004 0.0607 -5.0913 Dipole moment in unit cell = -0.0000 0.0000 -7.1647 D Electric field for dipole correction = 0.000000 -0.000000 0.001980 Ry/Bohr/e siesta: 4 -117981.9623 -117981.8671 -117981.9530 0.0780 -5.0766 Dipole moment in unit cell = -0.0000 0.0000 -7.3751 D Electric field for dipole correction = 0.000000 -0.000000 0.002039 Ry/Bohr/e siesta: 5 -117981.9430 -117981.8559 -117981.9391 0.0555 -5.0670 Dipole moment in unit cell = -0.0000 0.0000 -7.4505 D Electric field for dipole correction = 0.000000 -0.000000 0.002059 Ry/Bohr/e siesta: 6 -117981.9349 -117981.8501 -117981.9303 0.0527 -5.0676 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: 7 -117981.9109 -117981.8371 -117981.9168 0.0538 -5.1145 Dipole moment in unit cell = -0.0000 0.0000 -7.2723 D Electric field for dipole correction = 0.000000 -0.000000 0.002010 Ry/Bohr/e siesta: 8 -117981.9309 -117981.7909 -117981.8749 0.0750 -5.1658 Dipole moment in unit cell = -0.0000 0.0000 -7.5213 D Electric field for dipole correction = 0.000000 -0.000000 0.002079 Ry/Bohr/e siesta: 9 -117981.9150 -117981.7696 -117981.8558 0.0604 -5.1533 Dipole moment in unit cell = -0.0000 0.0000 -7.6170 D Electric field for dipole correction = 0.000000 -0.000000 0.002105 Ry/Bohr/e siesta: 10 -117981.9064 -117981.7573 -117981.8394 0.0306 -5.1409 Dipole moment in unit cell = -0.0000 0.0000 -7.6812 D Electric field for dipole correction = 0.000000 -0.000000 0.002123 Ry/Bohr/e siesta: 11 -117981.9028 -117981.7435 -117981.8237 0.0789 -5.1281 Dipole moment in unit cell = -0.0000 0.0000 -7.6550 D Electric field for dipole correction = 0.000000 -0.000000 0.002116 Ry/Bohr/e siesta: 12 -117981.8967 -117981.7276 -117981.8076 0.0180 -5.1305 Dipole moment in unit cell = -0.0000 0.0000 -7.7318 D Electric field for dipole correction = 0.000000 -0.000000 0.002137 Ry/Bohr/e siesta: 13 -117981.8998 -117981.7101 -117981.7929 0.0247 -5.1263 Dipole moment in unit cell = -0.0000 0.0000 -7.7776 D Electric field for dipole correction = 0.000000 -0.000000 0.002150 Ry/Bohr/e siesta: 14 -117981.8942 -117981.7059 -117981.7875 0.0193 -5.1018 Dipole moment in unit cell = -0.0000 0.0000 -7.7919 D Electric field for dipole correction = 0.000000 -0.000000 0.002154 Ry/Bohr/e siesta: 15 -117981.8942 -117981.7059 -117981.7865 0.0131 -5.1003 Dipole moment in unit cell = -0.0000 0.0000 -7.7248 D Electric field for dipole correction = 0.000000 -0.000000 0.002135 Ry/Bohr/e siesta: 16 -117981.8918 -117981.7272 -117981.8076 0.0140 -5.1017 Dipole moment in unit cell = -0.0000 0.0000 -7.6319 D Electric field for dipole correction = 0.000000 -0.000000 0.002109 Ry/Bohr/e siesta: 17 -117981.8904 -117981.7476 -117981.8281 0.0119 -5.1091 Dipole moment in unit cell = -0.0000 0.0000 -7.5898 D Electric field for dipole correction = 0.000000 -0.000000 0.002098 Ry/Bohr/e siesta: 18 -117981.8899 -117981.7652 -117981.8464 0.0051 -5.1116 Dipole moment in unit cell = -0.0000 0.0000 -7.5744 D Electric field for dipole correction = 0.000000 -0.000000 0.002094 Ry/Bohr/e siesta: 19 -117981.8898 -117981.7783 -117981.8598 0.0046 -5.1090 Dipole moment in unit cell = -0.0000 0.0000 -7.5254 D Electric field for dipole correction = 0.000000 -0.000000 0.002080 Ry/Bohr/e siesta: 20 -117981.8897 -117981.8003 -117981.8816 0.0039 -5.1122 Dipole moment in unit cell = -0.0000 0.0000 -7.5603 D Electric field for dipole correction = 0.000000 -0.000000 0.002090 Ry/Bohr/e siesta: 21 -117981.8894 -117981.8138 -117981.8957 0.0034 -5.1063 Dipole moment in unit cell = -0.0000 0.0000 -7.5615 D Electric field for dipole correction = 0.000000 -0.000000 0.002090 Ry/Bohr/e siesta: 22 -117981.8894 -117981.8132 -117981.8946 0.0036 -5.1061 Dipole moment in unit cell = -0.0000 0.0000 -7.5866 D Electric field for dipole correction = 0.000000 -0.000000 0.002097 Ry/Bohr/e siesta: 23 -117981.8894 -117981.8276 -117981.9089 0.0020 -5.1027 Dipole moment in unit cell = -0.0000 0.0000 -7.5678 D Electric field for dipole correction = 0.000000 -0.000000 0.002092 Ry/Bohr/e siesta: 24 -117981.8892 -117981.8335 -117981.9145 0.0013 -5.1050 Dipole moment in unit cell = -0.0000 0.0000 -7.5675 D Electric field for dipole correction = 0.000000 -0.000000 0.002092 Ry/Bohr/e siesta: 25 -117981.8892 -117981.8334 -117981.9147 0.0012 -5.1048 Dipole moment in unit cell = -0.0000 0.0000 -7.5740 D Electric field for dipole correction = 0.000000 -0.000000 0.002093 Ry/Bohr/e siesta: 26 -117981.8893 -117981.8315 -117981.9128 0.0010 -5.1044 Dipole moment in unit cell = -0.0000 0.0000 -7.5732 D Electric field for dipole correction = 0.000000 -0.000000 0.002093 Ry/Bohr/e siesta: 27 -117981.8892 -117981.8335 -117981.9148 0.0009 -5.1051 Dipole moment in unit cell = -0.0000 0.0000 -7.5682 D Electric field for dipole correction = 0.000000 -0.000000 0.002092 Ry/Bohr/e siesta: 28 -117981.8892 -117981.8360 -117981.9173 0.0009 -5.1057 Dipole moment in unit cell = -0.0000 0.0000 -7.5661 D Electric field for dipole correction = 0.000000 -0.000000 0.002091 Ry/Bohr/e siesta: 29 -117981.8892 -117981.8378 -117981.9192 0.0010 -5.1060 Dipole moment in unit cell = -0.0000 0.0000 -7.5716 D Electric field for dipole correction = 0.000000 -0.000000 0.002093 Ry/Bohr/e siesta: 30 -117981.8892 -117981.8537 -117981.9350 0.0012 -5.1054 Dipole moment in unit cell = -0.0000 0.0000 -7.5716 D Electric field for dipole correction = 0.000000 -0.000000 0.002093 Ry/Bohr/e siesta: 31 -117981.8892 -117981.8561 -117981.9373 0.0015 -5.1058 Dipole moment in unit cell = -0.0000 0.0000 -7.5819 D Electric field for dipole correction = 0.000000 -0.000000 0.002096 Ry/Bohr/e siesta: 32 -117981.8891 -117981.8650 -117981.9462 0.0008 -5.1065 Dipole moment in unit cell = -0.0000 0.0000 -7.5821 D Electric field for dipole correction = 0.000000 -0.000000 0.002096 Ry/Bohr/e siesta: 33 -117981.8891 -117981.8663 -117981.9475 0.0006 -5.1066 Dipole moment in unit cell = -0.0000 0.0000 -7.5828 D Electric field for dipole correction = 0.000000 -0.000000 0.002096 Ry/Bohr/e siesta: 34 -117981.8890 -117981.8743 -117981.9555 0.0005 -5.1065 Dipole moment in unit cell = -0.0000 0.0000 -7.5821 D Electric field for dipole correction = 0.000000 -0.000000 0.002096 Ry/Bohr/e siesta: E_KS(eV) = -117981.8752 siesta: Atomic forces (eV/Ang): 1 0.033411 -0.199130 -0.175959 2 -0.179343 -0.267593 -0.124129 3 -0.254119 0.646704 0.042129 4 0.545153 0.222654 -0.179548 5 0.130309 0.150508 -0.081407 6 0.465673 -0.121122 0.037525 7 -1.386611 -0.466545 1.401695 8 0.037096 -0.382531 -0.014260 9 0.691689 0.467510 -0.284468 10 -0.029768 -0.421446 -0.107056 11 0.350882 0.456829 0.152236 12 1.218377 1.374883 0.304456 13 -0.009028 -0.214902 -0.026163 14 0.102205 -0.044516 0.120776 15 0.049459 -0.347890 0.027739 16 -0.029943 -0.274570 0.079651 17 -0.245404 0.346580 0.194991 18 0.152640 0.635052 0.117321 19 0.035065 0.116576 -0.113908 20 0.462241 -0.463210 -0.206779 21 -0.280080 -0.316406 -0.070084 22 0.871753 0.272199 -0.412149 23 -0.046218 0.273184 0.017046 24 -0.420851 -0.111343 0.285018 25 0.064572 0.288990 -0.033850 26 -0.085475 0.041825 0.175753 27 0.396867 -0.230532 -0.223833 28 0.364508 0.493233 0.224837 29 -0.046078 0.001550 -0.111369 30 -0.205071 0.205028 0.066757 31 -0.034443 -0.123703 -0.036126 32 0.036273 -0.401671 0.034757 33 0.012698 -0.129854 0.091982 34 -0.184586 0.028581 0.426341 35 0.054255 0.057579 0.082142 36 0.329575 -0.064791 -0.234408 37 -0.277562 0.045091 -0.389720 38 -0.067597 -0.043004 -0.108113 39 -0.057064 -0.268011 0.214021 40 -0.157259 -0.002716 0.135022 41 -0.164545 -0.144059 0.192632 42 0.047710 0.028432 0.149644 43 -0.119024 -0.504355 -0.255015 44 -0.161495 -0.027395 0.140964 45 -0.018957 0.316829 0.093535 46 -0.183770 0.127311 -0.345237 47 -0.081206 0.262231 0.015835 48 0.104915 -0.300856 -0.052598 49 -0.080574 -0.016842 -0.126140 50 0.044531 -0.010007 0.248834 51 0.061488 0.101786 0.214035 52 -0.003251 -0.009186 0.331432 53 0.009172 0.094020 0.361201 54 -0.040890 -0.029467 0.195881 55 0.019871 0.126731 0.542148 56 0.013906 -0.063803 0.411379 57 0.018084 0.123384 0.518806 58 0.089656 0.022042 0.097634 59 -0.025917 0.045254 0.462563 60 -0.132751 -0.138724 0.761381 61 -0.035504 0.040996 0.128854 62 -0.071548 0.024546 0.080352 63 0.043538 0.037782 0.133979 64 -0.009512 0.090652 0.022177 65 0.002284 0.052586 0.084073 66 0.082077 0.047754 -0.039703 67 0.036604 -0.116781 -0.089892 68 0.023658 -0.021097 -0.020747 69 -0.010620 -0.111124 -0.050825 70 -0.020502 0.102117 -0.115206 71 -0.031590 -0.132160 -0.160053 72 0.001443 0.018780 -0.014039 73 0.007854 0.004711 -0.063149 74 0.017349 0.007838 -0.003732 75 -0.000543 0.003837 -0.057544 76 0.003331 0.007715 -0.029037 77 -0.001422 0.002205 -0.053182 78 -0.016262 0.000712 -0.021345 79 -0.001858 0.014771 0.018636 80 -0.005302 -0.009401 0.002999 81 0.005179 0.023922 0.017189 82 0.003329 -0.015337 0.014743 83 -0.002260 0.020532 0.001656 84 0.004293 -0.011186 0.003662 85 -0.003514 0.023493 0.102699 86 0.003744 0.041269 0.072776 87 0.002260 0.028416 0.107126 88 0.001399 0.038933 0.099887 89 -0.001118 0.025091 0.114935 90 -0.008334 0.041782 0.098629 91 0.001735 -0.017987 -0.106470 92 0.003453 -0.011166 -0.104408 93 -0.005553 -0.025262 -0.108585 94 -0.004739 -0.009205 -0.100017 95 0.002761 -0.020306 -0.108896 96 0.000575 -0.005400 -0.096640 97 -0.001113 0.024799 0.152248 98 -0.000481 0.019411 0.156282 99 0.000439 0.026219 0.154199 100 -0.000372 0.020736 0.158232 101 0.000911 0.023774 0.150408 102 0.002140 0.018895 0.157684 103 0.003039 -0.015434 0.017386 104 0.003326 -0.019672 0.012640 105 -0.001894 -0.016120 0.013125 106 -0.001360 -0.019302 0.009540 107 -0.001038 -0.015088 0.016450 108 -0.001036 -0.017833 0.015155 109 0.000789 -0.171448 -0.167002 110 -0.000180 -0.168983 -0.170392 111 0.000905 -0.170358 -0.168099 112 0.000857 -0.167977 -0.170645 113 -0.002492 -0.169854 -0.168085 114 -0.001312 -0.168517 -0.171794 115 -0.000247 0.067311 -0.204128 116 -0.001384 0.071716 -0.203763 117 -0.001455 0.066459 -0.201421 118 -0.001300 0.070387 -0.203721 119 0.001571 0.064942 -0.204432 120 0.001013 0.071072 -0.202419 121 -0.000342 0.067888 -0.342071 122 -0.000112 0.066246 -0.338879 123 0.000533 0.068945 -0.336208 124 0.000433 0.067005 -0.335464 125 -0.000329 0.067094 -0.349579 126 -0.000112 0.065003 -0.350088 127 -0.000075 -0.030019 -0.205708 128 0.000056 -0.030651 -0.207974 129 0.000108 -0.030818 -0.210623 130 -0.000044 -0.031064 -0.210222 131 -0.000051 -0.028904 -0.197386 132 -0.000099 -0.028950 -0.196412 133 -2.193927 -1.732871 -0.900319 ---------------------------------------- Tot -0.372802 -0.659539 -0.384803 ---------------------------------------- Max 2.193927 Res 0.269673 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 2.193927 constrained Stress-tensor-Voigt (kbar): -18.98 -17.24 -8.50 -0.46 -0.51 -0.17 (Free)E + p*V (eV/cell) -117932.6420 Target enthalpy (eV/cell) -117981.9564 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 1.853 -0.028 1.632 1.884 1.670 -0.076 -0.138 -0.079 0.006 0.006 0.004 0.006 0.006 2 6.729 1.848 -0.025 1.646 1.869 1.648 -0.075 -0.132 -0.077 0.006 0.006 0.004 0.006 0.007 3 6.747 1.855 -0.029 1.647 1.911 1.616 -0.071 -0.133 -0.078 0.007 0.005 0.004 0.005 0.006 4 6.764 1.798 -0.014 1.725 1.820 1.687 -0.092 -0.101 -0.084 0.007 0.005 0.003 0.004 0.005 5 6.727 1.852 -0.026 1.653 1.882 1.625 -0.076 -0.135 -0.075 0.006 0.006 0.003 0.006 0.006 6 6.759 1.852 -0.030 1.641 1.891 1.660 -0.079 -0.130 -0.074 0.007 0.005 0.004 0.006 0.007 7 6.807 1.873 -0.052 1.708 1.832 1.735 -0.103 -0.112 -0.106 0.007 0.006 0.005 0.006 0.009 8 6.750 1.852 -0.029 1.663 1.890 1.634 -0.080 -0.136 -0.074 0.007 0.006 0.004 0.006 0.006 9 6.747 1.788 -0.007 1.677 1.829 1.700 -0.078 -0.102 -0.084 0.003 0.004 0.003 0.005 0.008 10 6.746 1.851 -0.027 1.675 1.884 1.623 -0.079 -0.137 -0.074 0.006 0.006 0.004 0.006 0.006 11 6.748 1.849 -0.028 1.660 1.906 1.621 -0.077 -0.138 -0.075 0.006 0.006 0.004 0.006 0.007 12 6.843 1.806 -0.022 1.722 1.826 1.771 -0.087 -0.095 -0.105 0.008 0.005 0.004 0.006 0.005 25 6.810 1.861 -0.044 1.748 1.756 1.761 -0.099 -0.109 -0.100 0.007 0.008 0.006 0.008 0.007 26 6.802 1.860 -0.042 1.748 1.755 1.755 -0.101 -0.108 -0.101 0.007 0.007 0.005 0.008 0.007 27 6.802 1.877 -0.051 1.712 1.820 1.733 -0.105 -0.118 -0.099 0.009 0.006 0.007 0.006 0.006 28 6.804 1.859 -0.042 1.747 1.753 1.758 -0.096 -0.107 -0.103 0.006 0.007 0.006 0.008 0.007 29 6.796 1.859 -0.040 1.750 1.744 1.754 -0.101 -0.104 -0.097 0.006 0.008 0.005 0.007 0.006 30 6.794 1.857 -0.039 1.743 1.753 1.751 -0.098 -0.105 -0.100 0.006 0.007 0.005 0.007 0.006 31 6.793 1.860 -0.040 1.752 1.745 1.748 -0.100 -0.107 -0.098 0.006 0.008 0.005 0.007 0.006 32 6.796 1.858 -0.040 1.754 1.757 1.737 -0.101 -0.106 -0.096 0.007 0.007 0.006 0.008 0.006 33 6.797 1.861 -0.042 1.748 1.763 1.738 -0.098 -0.109 -0.097 0.006 0.008 0.006 0.007 0.006 34 6.748 1.866 -0.040 1.750 1.699 1.724 -0.098 -0.081 -0.101 0.006 0.005 0.006 0.005 0.007 35 6.804 1.860 -0.042 1.748 1.763 1.750 -0.099 -0.109 -0.100 0.006 0.008 0.005 0.008 0.007 36 6.811 1.868 -0.048 1.739 1.829 1.716 -0.106 -0.120 -0.101 0.007 0.006 0.006 0.006 0.008 49 6.829 1.856 -0.044 1.773 1.758 1.768 -0.107 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 50 6.820 1.855 -0.041 1.768 1.755 1.763 -0.105 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.824 1.856 -0.043 1.769 1.753 1.769 -0.105 -0.103 -0.105 0.007 0.008 0.006 0.008 0.007 52 6.820 1.855 -0.042 1.769 1.752 1.764 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.820 1.855 -0.042 1.767 1.752 1.766 -0.104 -0.103 -0.105 0.007 0.008 0.006 0.008 0.007 54 6.821 1.855 -0.042 1.769 1.753 1.765 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.811 1.855 -0.040 1.754 1.758 1.759 -0.101 -0.108 -0.101 0.006 0.008 0.006 0.008 0.007 56 6.818 1.856 -0.042 1.760 1.762 1.762 -0.103 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 57 6.812 1.856 -0.041 1.758 1.758 1.759 -0.102 -0.108 -0.102 0.006 0.008 0.006 0.008 0.007 58 6.826 1.856 -0.044 1.768 1.756 1.771 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 59 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 60 6.807 1.855 -0.040 1.756 1.755 1.755 -0.101 -0.107 -0.100 0.007 0.007 0.006 0.007 0.007 73 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 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 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 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 77 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 78 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 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 1.767 -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 1.768 -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 1.748 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 1.766 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 1.765 1.749 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 1.773 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 1.736 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 0.366 0.220 1.967 1.980 1.968 1.980 1.960 0.009 0.007 0.009 0.007 0.009 0.229 0.223 0.223 14 11.141 0.314 0.254 1.961 1.970 1.962 1.970 1.957 0.010 0.009 0.011 0.010 0.010 0.229 0.240 0.235 15 11.168 0.430 0.220 1.967 1.982 1.968 1.990 1.964 0.011 0.007 0.004 0.002 0.009 0.232 0.179 0.204 16 11.141 0.339 0.239 1.957 1.980 1.967 1.974 1.966 0.009 0.007 0.010 0.009 0.010 0.212 0.229 0.234 17 11.150 0.352 0.229 1.967 1.976 1.968 1.979 1.962 0.009 0.008 0.010 0.007 0.009 0.226 0.229 0.220 18 11.124 0.312 0.251 1.955 1.977 1.967 1.975 1.966 0.010 0.008 0.010 0.008 0.010 0.216 0.230 0.229 19 11.131 0.322 0.248 1.948 1.974 1.960 1.974 1.957 0.011 0.010 0.011 0.009 0.012 0.232 0.233 0.230 20 11.126 0.297 0.257 1.971 1.973 1.972 1.976 1.955 0.008 0.007 0.010 0.007 0.009 0.227 0.235 0.220 21 11.131 0.309 0.256 1.944 1.974 1.966 1.971 1.962 0.010 0.009 0.011 0.009 0.011 0.235 0.237 0.227 22 11.093 0.021 0.437 1.976 1.977 1.982 1.974 1.978 0.006 0.005 0.003 0.004 0.006 0.246 0.238 0.239 23 11.142 0.322 0.248 1.953 1.972 1.966 1.971 1.962 0.010 0.009 0.011 0.009 0.010 0.233 0.237 0.228 24 11.171 0.436 0.219 1.967 1.987 1.968 1.984 1.966 0.010 0.003 0.003 0.005 0.011 0.211 0.174 0.226 37 11.205 0.315 0.268 1.976 1.980 1.972 1.976 1.974 0.005 0.004 0.006 0.005 0.006 0.236 0.239 0.244 38 11.172 0.350 0.228 1.973 1.978 1.972 1.979 1.974 0.006 0.006 0.007 0.005 0.006 0.232 0.225 0.229 39 11.206 0.358 0.236 1.975 1.980 1.973 1.978 1.977 0.005 0.005 0.007 0.005 0.005 0.230 0.231 0.242 40 11.197 0.382 0.213 1.974 1.979 1.973 1.980 1.975 0.006 0.006 0.008 0.005 0.006 0.234 0.227 0.230 41 11.194 0.367 0.222 1.975 1.977 1.973 1.979 1.974 0.005 0.006 0.008 0.005 0.006 0.232 0.227 0.236 42 11.177 0.361 0.222 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 43 11.180 0.361 0.224 1.974 1.977 1.973 1.979 1.974 0.006 0.006 0.008 0.005 0.006 0.232 0.222 0.233 44 11.178 0.352 0.226 1.975 1.978 1.974 1.978 1.971 0.006 0.006 0.008 0.006 0.006 0.232 0.230 0.230 45 11.188 0.374 0.217 1.975 1.979 1.973 1.977 1.974 0.006 0.005 0.008 0.006 0.006 0.231 0.222 0.234 46 11.194 0.374 0.218 1.977 1.979 1.974 1.978 1.972 0.006 0.005 0.008 0.006 0.006 0.236 0.225 0.229 47 11.193 0.378 0.214 1.973 1.980 1.974 1.979 1.976 0.006 0.005 0.008 0.006 0.007 0.226 0.228 0.235 48 11.196 0.341 0.247 1.978 1.976 1.972 1.980 1.974 0.006 0.005 0.007 0.005 0.005 0.241 0.232 0.228 61 11.169 0.330 0.237 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 62 11.162 0.323 0.240 1.976 1.979 1.973 1.980 1.975 0.005 0.005 0.007 0.005 0.006 0.230 0.227 0.232 63 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 64 11.172 0.330 0.238 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.230 0.230 0.234 65 11.171 0.330 0.237 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 66 11.174 0.330 0.238 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 67 11.171 0.340 0.232 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.232 0.229 0.228 68 11.173 0.343 0.230 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 69 11.170 0.342 0.230 1.976 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.232 0.227 0.228 70 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 0.230 0.230 0.230 71 11.177 0.341 0.233 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 11.170 0.341 0.231 1.976 1.979 1.974 1.979 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 1.981 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 0.321 0.244 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 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 0.371 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 1.975 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 0.201 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 2.069 0.474 0.035 0.173 0.291 0.157 0.122 0.052 0.124 0.151 0.113 0.076 0.138 0.163 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1515 MB siesta: ============================== Begin CG move = 84 ============================== outcoor: Atomic coordinates (fractional): 0.48369751 0.42164399 0.37845719 1 1 O 0.48224589 0.92082417 0.37478711 1 2 O 0.98800594 0.14809393 0.38069749 1 3 O 0.99215646 0.65668049 0.37802684 1 4 O 0.65340199 0.17123485 0.37593022 1 5 O 0.63363731 0.67914355 0.38230293 1 6 O 0.83597238 0.42577749 0.37508062 1 7 O 0.81658153 0.91560206 0.37627571 1 8 O 0.14058635 0.43342425 0.37852179 1 9 O 0.15341644 0.91355788 0.37788127 1 10 O 0.31695176 0.17120437 0.37549456 1 11 O 0.30781483 0.66020548 0.38064405 1 12 O 0.65250346 0.34075190 0.36789333 2 13 Zn 0.64948914 0.83733522 0.36534924 2 14 Zn 0.99029143 0.31517796 0.38033717 2 15 Zn 0.98554490 0.83722150 0.36693815 2 16 Zn 0.31922898 0.33849744 0.36656000 2 17 Zn 0.31758958 0.82824369 0.36722498 2 18 Zn 0.48537137 0.08802695 0.36592021 2 19 Zn 0.48067622 0.58782349 0.36761084 2 20 Zn 0.15855541 0.07885837 0.36718676 2 21 Zn -0.03457537 0.50365702 0.34599233 2 22 Zn 0.81697861 0.08126222 0.36600644 2 23 Zn 0.79920706 0.59703055 0.38268821 2 24 Zn 0.64560619 0.33595528 0.32455625 1 25 O 0.65346348 0.83123074 0.32247725 1 26 O 0.98218411 0.34313524 0.32413633 1 27 O 0.98278559 0.83592625 0.32365094 1 28 O 0.32053210 0.33230312 0.32365916 1 29 O 0.31693603 0.82761822 0.32360209 1 30 O 0.48674044 0.08287579 0.32216700 1 31 O 0.48426364 0.58840314 0.32421309 1 32 O 0.14973389 0.08639951 0.32308323 1 33 O 0.14187647 0.58230632 0.32513215 1 34 O 0.81833356 0.08853752 0.32243052 1 35 O 0.82061758 0.58437132 0.32247461 1 36 O 0.80746620 0.41244948 0.30849884 2 37 Zn 0.81785281 0.92081178 0.30955508 2 38 Zn 0.15842161 0.41349912 0.30861233 2 39 Zn 0.15280819 0.91840773 0.30958693 2 40 Zn 0.48408161 0.42189792 0.30954256 2 41 Zn 0.48343621 0.91288120 0.30970293 2 42 Zn 0.65117022 0.17268844 0.30930359 2 43 Zn 0.65240252 0.66456889 0.30881029 2 44 Zn 0.31821357 0.16307878 0.30895945 2 45 Zn 0.31431359 0.66181883 0.30950774 2 46 Zn 0.98523698 0.17243159 0.30944203 2 47 Zn 0.98037971 0.67781574 0.30731132 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 0.15705941 0.58983054 0.37769535 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 -7.5572 D Electric field for dipole correction = 0.000000 -0.000000 0.002089 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117982.1309 -117981.9188 -117982.0000 0.1057 -5.1531 Dipole moment in unit cell = -0.0000 0.0000 -10.7639 D Electric field for dipole correction = 0.000000 -0.000000 0.002975 Ry/Bohr/e siesta: 2 -117984.5346 -117981.6672 -117981.7567 1.5631 -4.3262 Dipole moment in unit cell = -0.0000 0.0000 -7.8988 D Electric field for dipole correction = 0.000000 -0.000000 0.002183 Ry/Bohr/e siesta: 3 -117982.1078 -117981.9324 -117981.9576 0.1040 -5.1070 Dipole moment in unit cell = -0.0000 0.0000 -7.8613 D Electric field for dipole correction = 0.000000 -0.000000 0.002173 Ry/Bohr/e siesta: 4 -117982.1036 -117981.9328 -117982.0142 0.0775 -5.1134 Dipole moment in unit cell = -0.0000 0.0000 -7.9621 D Electric field for dipole correction = 0.000000 -0.000000 0.002201 Ry/Bohr/e siesta: 5 -117982.1008 -117981.9450 -117982.0266 0.1242 -5.0909 Dipole moment in unit cell = -0.0000 0.0000 -7.8515 D Electric field for dipole correction = 0.000000 -0.000000 0.002170 Ry/Bohr/e siesta: 6 -117982.0821 -117981.9576 -117982.0378 0.0751 -5.1044 Dipole moment in unit cell = -0.0000 0.0000 -7.8468 D Electric field for dipole correction = 0.000000 -0.000000 0.002169 Ry/Bohr/e siesta: 7 -117982.0725 -117981.9639 -117982.0444 0.0415 -5.1070 Dipole moment in unit cell = -0.0000 0.0000 -7.9950 D Electric field for dipole correction = 0.000000 -0.000000 0.002210 Ry/Bohr/e siesta: 8 -117982.0768 -117981.9792 -117982.0587 0.0230 -5.0835 Dipole moment in unit cell = -0.0000 0.0000 -8.1179 D Electric field for dipole correction = 0.000000 -0.000000 0.002244 Ry/Bohr/e siesta: 9 -117982.0870 -117981.9845 -117982.0599 0.0766 -5.0658 Dipole moment in unit cell = -0.0000 0.0000 -7.9956 D Electric field for dipole correction = 0.000000 -0.000000 0.002210 Ry/Bohr/e siesta: 10 -117982.0790 -117981.9986 -117982.0717 0.0310 -5.0811 Dipole moment in unit cell = -0.0000 0.0000 -7.6279 D Electric field for dipole correction = 0.000000 -0.000000 0.002108 Ry/Bohr/e siesta: 11 -117982.0700 -117982.0166 -117982.0914 0.0418 -5.1222 Dipole moment in unit cell = -0.0000 0.0000 -7.6400 D Electric field for dipole correction = 0.000000 -0.000000 0.002112 Ry/Bohr/e siesta: 12 -117982.0688 -117982.0180 -117982.0999 0.0410 -5.1212 Dipole moment in unit cell = -0.0000 0.0000 -7.5924 D Electric field for dipole correction = 0.000000 -0.000000 0.002099 Ry/Bohr/e siesta: 13 -117982.0640 -117982.0275 -117982.1091 0.0308 -5.1264 Dipole moment in unit cell = -0.0000 0.0000 -7.6201 D Electric field for dipole correction = 0.000000 -0.000000 0.002106 Ry/Bohr/e siesta: 14 -117982.0640 -117982.0272 -117982.1106 0.0300 -5.1234 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: 15 -117982.0614 -117982.0346 -117982.1173 0.0098 -5.1150 Dipole moment in unit cell = -0.0000 0.0000 -7.6983 D Electric field for dipole correction = 0.000000 -0.000000 0.002128 Ry/Bohr/e siesta: 16 -117982.0612 -117982.0360 -117982.1173 0.0137 -5.1152 Dipole moment in unit cell = -0.0000 0.0000 -7.7821 D Electric field for dipole correction = 0.000000 -0.000000 0.002151 Ry/Bohr/e siesta: 17 -117982.0613 -117982.0406 -117982.1219 0.0057 -5.1080 Dipole moment in unit cell = -0.0000 0.0000 -7.7637 D Electric field for dipole correction = 0.000000 -0.000000 0.002146 Ry/Bohr/e siesta: 18 -117982.0606 -117982.0414 -117982.1214 0.0045 -5.1109 Dipole moment in unit cell = -0.0000 0.0000 -7.7172 D Electric field for dipole correction = 0.000000 -0.000000 0.002133 Ry/Bohr/e siesta: 19 -117982.0594 -117982.0412 -117982.1217 0.0032 -5.1180 Dipole moment in unit cell = -0.0000 0.0000 -7.7048 D Electric field for dipole correction = 0.000000 -0.000000 0.002130 Ry/Bohr/e siesta: 20 -117982.0591 -117982.0419 -117982.1235 0.0075 -5.1200 Dipole moment in unit cell = -0.0000 0.0000 -7.7126 D Electric field for dipole correction = 0.000000 -0.000000 0.002132 Ry/Bohr/e siesta: 21 -117982.0589 -117982.0481 -117982.1300 0.0037 -5.1219 Dipole moment in unit cell = -0.0000 0.0000 -7.7091 D Electric field for dipole correction = 0.000000 -0.000000 0.002131 Ry/Bohr/e siesta: 22 -117982.0588 -117982.0495 -117982.1312 0.0029 -5.1229 Dipole moment in unit cell = -0.0000 0.0000 -7.7292 D Electric field for dipole correction = 0.000000 -0.000000 0.002136 Ry/Bohr/e siesta: 23 -117982.0591 -117982.0511 -117982.1328 0.0014 -5.1210 Dipole moment in unit cell = -0.0000 0.0000 -7.7247 D Electric field for dipole correction = 0.000000 -0.000000 0.002135 Ry/Bohr/e siesta: 24 -117982.0589 -117982.0514 -117982.1327 0.0011 -5.1215 Dipole moment in unit cell = -0.0000 0.0000 -7.7194 D Electric field for dipole correction = 0.000000 -0.000000 0.002134 Ry/Bohr/e siesta: 25 -117982.0589 -117982.0518 -117982.1333 0.0012 -5.1222 Dipole moment in unit cell = -0.0000 0.0000 -7.7233 D Electric field for dipole correction = 0.000000 -0.000000 0.002135 Ry/Bohr/e siesta: 26 -117982.0589 -117982.0529 -117982.1345 0.0012 -5.1214 Dipole moment in unit cell = -0.0000 0.0000 -7.7193 D Electric field for dipole correction = 0.000000 -0.000000 0.002134 Ry/Bohr/e siesta: 27 -117982.0588 -117982.0535 -117982.1351 0.0012 -5.1217 Dipole moment in unit cell = -0.0000 0.0000 -7.7192 D Electric field for dipole correction = 0.000000 -0.000000 0.002134 Ry/Bohr/e siesta: 28 -117982.0588 -117982.0544 -117982.1360 0.0009 -5.1213 Dipole moment in unit cell = -0.0000 0.0000 -7.7179 D Electric field for dipole correction = 0.000000 -0.000000 0.002133 Ry/Bohr/e siesta: 29 -117982.0588 -117982.0548 -117982.1364 0.0008 -5.1214 Dipole moment in unit cell = -0.0000 0.0000 -7.7176 D Electric field for dipole correction = 0.000000 -0.000000 0.002133 Ry/Bohr/e siesta: 30 -117982.0588 -117982.0553 -117982.1370 0.0007 -5.1213 Dipole moment in unit cell = -0.0000 0.0000 -7.7172 D Electric field for dipole correction = 0.000000 -0.000000 0.002133 Ry/Bohr/e siesta: 31 -117982.0589 -117982.0573 -117982.1390 0.0004 -5.1213 Dipole moment in unit cell = -0.0000 0.0000 -7.7170 D Electric field for dipole correction = 0.000000 -0.000000 0.002133 Ry/Bohr/e siesta: E_KS(eV) = -117982.0574 siesta: Atomic forces (eV/Ang): 1 0.176731 -0.048629 -0.113865 2 -0.166184 -0.176278 -0.130161 3 -0.137313 0.524779 -0.066218 4 0.110348 0.105726 -0.060707 5 0.101745 0.071612 -0.061653 6 0.124324 0.018082 -0.022808 7 -0.522545 0.192779 0.268631 8 0.078349 -0.260620 -0.060982 9 0.495006 -0.041652 -0.202075 10 0.016738 -0.171035 -0.103915 11 0.199329 0.249828 0.119309 12 0.666978 0.820231 0.001065 13 -0.032851 -0.144332 -0.092287 14 0.015796 -0.019585 0.175100 15 0.023853 -0.180500 0.013322 16 -0.048746 -0.213383 0.069028 17 -0.248889 0.174941 0.071954 18 0.114977 0.257153 0.114890 19 -0.010206 0.049506 -0.085156 20 0.272359 -0.214876 0.039470 21 -0.163634 -0.263958 0.017907 22 0.042160 -0.196773 0.199414 23 0.058782 0.036526 -0.020087 24 -0.066988 -0.112190 0.155004 25 0.065026 0.140840 -0.140069 26 -0.068545 -0.010409 0.066596 27 0.277250 -0.087920 -0.162777 28 0.255792 0.269449 0.134966 29 -0.066256 0.029742 -0.089426 30 -0.136285 0.165285 0.047688 31 -0.039954 -0.104641 -0.005448 32 -0.056107 -0.137173 -0.015951 33 -0.010031 -0.141126 0.065893 34 -0.234430 -0.102566 0.372639 35 0.025120 -0.017096 0.107152 36 0.071310 -0.084674 -0.228698 37 -0.134375 -0.119857 -0.205594 38 -0.082815 0.127000 -0.057335 39 -0.003282 -0.133360 0.257479 40 -0.146048 0.117584 0.105764 41 -0.116262 -0.248111 0.104457 42 0.056485 0.045347 -0.021544 43 -0.142422 -0.389191 -0.138276 44 -0.200507 -0.022100 0.100375 45 0.049624 0.251846 0.062606 46 -0.084129 0.185253 -0.174593 47 -0.043671 0.093003 0.000691 48 0.359917 0.036937 0.015233 49 -0.074958 0.001909 0.002022 50 0.043943 -0.026586 0.246915 51 0.056133 0.067327 0.089658 52 -0.002333 -0.025282 0.343822 53 0.008725 0.092565 0.388727 54 -0.039719 -0.045483 0.288507 55 0.020971 0.141532 0.516772 56 0.036034 -0.081449 0.511723 57 0.020565 0.142165 0.530646 58 0.037998 0.045498 0.006901 59 -0.031125 0.051679 0.458499 60 -0.096684 -0.127395 0.700677 61 -0.029201 0.043873 0.131527 62 -0.074020 0.021597 0.032359 63 0.033724 0.023452 0.143267 64 -0.006203 0.081296 0.006023 65 0.005604 0.052189 0.092339 66 0.077922 0.046418 -0.004523 67 0.044770 -0.126120 -0.105302 68 0.038695 -0.005232 -0.029878 69 -0.007771 -0.117362 -0.067494 70 -0.013757 0.111211 -0.137658 71 -0.038977 -0.129832 -0.164600 72 -0.017907 0.031902 -0.013959 73 0.007626 0.004061 -0.057703 74 0.017390 0.006264 0.000058 75 0.001239 0.005219 -0.057902 76 0.003756 0.008240 -0.024942 77 -0.003141 0.001038 -0.051531 78 -0.017395 0.002221 -0.009605 79 -0.001775 0.016825 0.017837 80 -0.007517 -0.011729 0.002426 81 0.003067 0.025920 0.020712 82 0.003461 -0.015357 0.017900 83 0.000195 0.020847 0.006472 84 0.006440 -0.013336 0.005589 85 -0.002111 0.023247 0.101514 86 0.002027 0.042949 0.069574 87 0.002744 0.028612 0.107438 88 0.003414 0.041424 0.096381 89 -0.002943 0.024415 0.112517 90 -0.008495 0.042777 0.095975 91 0.003069 -0.020979 -0.108494 92 0.004598 -0.010649 -0.105697 93 -0.005542 -0.025346 -0.111446 94 -0.005125 -0.009801 -0.102054 95 0.001398 -0.021156 -0.109976 96 -0.000163 -0.004753 -0.095709 97 -0.001226 0.024810 0.152181 98 -0.000876 0.018906 0.157396 99 0.000274 0.026393 0.154924 100 -0.000023 0.020490 0.159591 101 0.001298 0.024019 0.150973 102 0.002217 0.018761 0.158135 103 0.003193 -0.015445 0.017888 104 0.003406 -0.019730 0.013259 105 -0.001735 -0.016102 0.013563 106 -0.001197 -0.019601 0.009726 107 -0.001230 -0.014746 0.017488 108 -0.001234 -0.018159 0.015271 109 0.000582 -0.171438 -0.166873 110 0.000075 -0.169021 -0.170674 111 0.001123 -0.170371 -0.168063 112 0.000893 -0.167813 -0.171357 113 -0.002565 -0.169766 -0.168313 114 -0.001703 -0.168608 -0.172042 115 -0.000425 0.067248 -0.204145 116 -0.001279 0.072071 -0.203775 117 -0.001539 0.066483 -0.201450 118 -0.001483 0.070447 -0.203539 119 0.001792 0.064739 -0.204123 120 0.001043 0.071508 -0.202271 121 -0.000305 0.067832 -0.342439 122 -0.000174 0.066109 -0.339160 123 0.000547 0.068830 -0.336529 124 0.000533 0.066903 -0.335735 125 -0.000388 0.067147 -0.349899 126 -0.000168 0.064799 -0.350323 127 -0.000059 -0.029991 -0.205466 128 0.000035 -0.030625 -0.207720 129 0.000111 -0.030789 -0.210385 130 -0.000019 -0.031025 -0.209968 131 -0.000062 -0.028848 -0.197134 132 -0.000097 -0.028930 -0.196150 133 -0.849443 -0.628598 -0.623316 ---------------------------------------- Tot -0.155935 -0.229870 -0.907144 ---------------------------------------- Max 0.849443 Res 0.161675 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.849443 constrained Stress-tensor-Voigt (kbar): -18.80 -17.47 -8.17 -0.13 -0.54 -0.41 (Free)E + p*V (eV/cell) -117933.1303 Target enthalpy (eV/cell) -117982.1390 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 1.852 -0.028 1.633 1.886 1.670 -0.077 -0.138 -0.079 0.006 0.006 0.004 0.006 0.006 2 6.729 1.848 -0.025 1.645 1.868 1.650 -0.075 -0.132 -0.077 0.006 0.006 0.004 0.006 0.007 3 6.752 1.852 -0.029 1.649 1.917 1.617 -0.071 -0.135 -0.078 0.007 0.006 0.004 0.005 0.006 4 6.773 1.802 -0.016 1.723 1.817 1.702 -0.093 -0.100 -0.089 0.008 0.005 0.003 0.004 0.005 5 6.729 1.852 -0.026 1.652 1.884 1.626 -0.076 -0.135 -0.075 0.006 0.006 0.004 0.006 0.006 6 6.762 1.852 -0.031 1.643 1.893 1.658 -0.079 -0.131 -0.073 0.007 0.005 0.004 0.006 0.007 7 6.795 1.866 -0.046 1.686 1.857 1.719 -0.096 -0.120 -0.102 0.006 0.006 0.004 0.006 0.009 8 6.746 1.852 -0.029 1.661 1.887 1.633 -0.080 -0.135 -0.073 0.007 0.006 0.004 0.006 0.006 9 6.767 1.793 -0.012 1.703 1.825 1.708 -0.088 -0.101 -0.086 0.004 0.004 0.003 0.005 0.009 10 6.746 1.851 -0.027 1.678 1.882 1.623 -0.079 -0.137 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.745 1.849 -0.028 1.658 1.902 1.624 -0.076 -0.137 -0.076 0.006 0.006 0.004 0.006 0.007 12 6.816 1.802 -0.017 1.712 1.815 1.753 -0.083 -0.093 -0.099 0.008 0.005 0.004 0.005 0.005 25 6.807 1.862 -0.044 1.749 1.753 1.758 -0.099 -0.108 -0.099 0.007 0.008 0.006 0.008 0.006 26 6.802 1.860 -0.042 1.749 1.755 1.755 -0.101 -0.108 -0.101 0.006 0.008 0.005 0.008 0.007 27 6.800 1.879 -0.051 1.712 1.811 1.738 -0.105 -0.117 -0.100 0.009 0.006 0.007 0.006 0.006 28 6.804 1.859 -0.042 1.752 1.751 1.756 -0.097 -0.107 -0.102 0.006 0.007 0.006 0.008 0.007 29 6.798 1.860 -0.041 1.751 1.745 1.755 -0.101 -0.105 -0.098 0.006 0.008 0.005 0.007 0.006 30 6.791 1.857 -0.039 1.744 1.749 1.749 -0.098 -0.105 -0.099 0.006 0.007 0.005 0.007 0.006 31 6.794 1.860 -0.040 1.752 1.746 1.748 -0.100 -0.107 -0.098 0.006 0.008 0.005 0.007 0.006 32 6.799 1.858 -0.041 1.755 1.755 1.742 -0.101 -0.106 -0.097 0.007 0.007 0.006 0.008 0.006 33 6.796 1.860 -0.041 1.749 1.761 1.738 -0.098 -0.108 -0.097 0.006 0.007 0.005 0.007 0.006 34 6.758 1.873 -0.044 1.747 1.725 1.715 -0.099 -0.089 -0.100 0.006 0.005 0.006 0.005 0.007 35 6.803 1.860 -0.042 1.748 1.763 1.748 -0.099 -0.109 -0.100 0.006 0.008 0.005 0.007 0.007 36 6.813 1.872 -0.051 1.744 1.823 1.719 -0.106 -0.119 -0.102 0.007 0.006 0.007 0.006 0.008 49 6.827 1.856 -0.044 1.772 1.756 1.768 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 50 6.820 1.855 -0.042 1.769 1.754 1.763 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.826 1.856 -0.044 1.771 1.754 1.770 -0.106 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.819 1.855 -0.042 1.769 1.751 1.764 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.819 1.855 -0.042 1.767 1.752 1.766 -0.104 -0.103 -0.105 0.007 0.008 0.006 0.008 0.007 54 6.819 1.855 -0.041 1.768 1.753 1.763 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.812 1.855 -0.041 1.755 1.758 1.760 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.817 1.856 -0.042 1.760 1.760 1.761 -0.103 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 57 6.812 1.856 -0.041 1.758 1.757 1.759 -0.101 -0.108 -0.102 0.006 0.008 0.006 0.008 0.007 58 6.828 1.857 -0.044 1.768 1.758 1.772 -0.106 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 59 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 60 6.810 1.856 -0.041 1.757 1.756 1.757 -0.101 -0.107 -0.101 0.007 0.007 0.006 0.007 0.007 73 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 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 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 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 77 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 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 1.748 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 -0.041 1.766 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 1.748 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 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.765 1.748 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 1.773 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 1.736 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 11.151 0.358 0.223 1.966 1.980 1.967 1.980 1.959 0.010 0.007 0.009 0.007 0.009 0.229 0.223 0.224 14 11.139 0.311 0.255 1.961 1.970 1.962 1.970 1.956 0.010 0.009 0.011 0.010 0.010 0.229 0.239 0.235 15 11.167 0.417 0.226 1.966 1.982 1.967 1.990 1.963 0.011 0.006 0.004 0.003 0.009 0.232 0.187 0.204 16 11.135 0.332 0.241 1.957 1.980 1.967 1.974 1.965 0.009 0.007 0.010 0.009 0.010 0.212 0.229 0.233 17 11.142 0.340 0.235 1.966 1.976 1.967 1.979 1.961 0.010 0.008 0.010 0.007 0.009 0.226 0.229 0.219 18 11.126 0.316 0.249 1.955 1.977 1.966 1.975 1.966 0.010 0.008 0.010 0.008 0.010 0.217 0.230 0.229 19 11.131 0.323 0.247 1.949 1.974 1.960 1.974 1.957 0.011 0.010 0.011 0.009 0.012 0.232 0.233 0.230 20 11.131 0.303 0.254 1.972 1.973 1.972 1.976 1.957 0.008 0.007 0.010 0.007 0.009 0.227 0.235 0.220 21 11.135 0.315 0.253 1.945 1.974 1.966 1.972 1.964 0.010 0.009 0.011 0.009 0.011 0.235 0.236 0.227 22 11.104 0.018 0.438 1.977 1.978 1.983 1.975 1.978 0.006 0.005 0.003 0.005 0.007 0.248 0.237 0.245 23 11.141 0.321 0.249 1.952 1.972 1.966 1.971 1.962 0.010 0.009 0.011 0.009 0.010 0.233 0.236 0.229 24 11.176 0.429 0.225 1.966 1.988 1.967 1.984 1.965 0.009 0.003 0.003 0.005 0.011 0.214 0.181 0.225 37 11.209 0.327 0.261 1.976 1.980 1.973 1.977 1.975 0.005 0.005 0.006 0.005 0.006 0.234 0.237 0.243 38 11.174 0.352 0.228 1.973 1.978 1.972 1.979 1.974 0.006 0.006 0.007 0.005 0.006 0.233 0.225 0.229 39 11.208 0.353 0.240 1.976 1.980 1.973 1.978 1.976 0.005 0.005 0.007 0.005 0.005 0.232 0.232 0.241 40 11.194 0.379 0.214 1.974 1.979 1.972 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.234 0.226 0.231 41 11.192 0.362 0.225 1.976 1.977 1.973 1.979 1.974 0.005 0.006 0.008 0.005 0.006 0.232 0.227 0.237 42 11.181 0.367 0.219 1.974 1.979 1.973 1.979 1.974 0.006 0.005 0.008 0.005 0.007 0.231 0.224 0.230 43 11.182 0.364 0.222 1.974 1.978 1.973 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.231 0.222 0.233 44 11.182 0.358 0.223 1.976 1.979 1.974 1.978 1.971 0.006 0.006 0.008 0.006 0.006 0.232 0.230 0.229 45 11.186 0.371 0.218 1.974 1.979 1.973 1.977 1.974 0.006 0.005 0.008 0.006 0.006 0.231 0.223 0.234 46 11.192 0.372 0.218 1.977 1.979 1.974 1.978 1.973 0.006 0.005 0.008 0.006 0.006 0.235 0.227 0.229 47 11.191 0.378 0.214 1.973 1.979 1.974 1.979 1.976 0.006 0.006 0.008 0.006 0.007 0.225 0.228 0.235 48 11.198 0.336 0.251 1.977 1.976 1.972 1.981 1.975 0.006 0.005 0.007 0.005 0.005 0.241 0.233 0.229 61 11.168 0.330 0.237 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.227 0.233 62 11.165 0.324 0.240 1.976 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.230 0.228 0.232 63 11.167 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 64 11.173 0.330 0.238 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.230 0.234 65 11.170 0.330 0.237 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 66 11.169 0.328 0.239 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.230 0.229 0.233 67 11.172 0.340 0.232 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.228 68 11.173 0.344 0.229 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 69 11.170 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.232 0.228 0.228 70 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 0.230 0.230 0.231 71 11.177 0.341 0.232 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.006 0.005 0.006 0.233 0.231 0.228 72 11.171 0.342 0.230 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.230 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 0.233 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 0.321 0.244 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 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 0.371 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 1.975 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 0.006 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 0.201 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 0.467 0.036 0.171 0.288 0.161 0.119 0.052 0.126 0.152 0.114 0.069 0.136 0.158 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 28. Mean atomic displacement = 0.0431 * Maximum dynamic memory allocated = 1520 MB siesta: ============================== Begin CG move = 85 ============================== outcoor: Atomic coordinates (fractional): 0.48608203 0.42223341 0.37848243 1 1 O 0.48025881 0.91999692 0.37459896 1 2 O 0.98799493 0.14806166 0.38142514 1 3 O 0.99006117 0.65615266 0.37829077 1 4 O 0.65459481 0.17129237 0.37579369 1 5 O 0.63231654 0.67971568 0.38243469 1 6 O 0.83622167 0.42827779 0.37403247 1 7 O 0.81680629 0.91380809 0.37606541 1 8 O 0.14230528 0.43131117 0.37914124 1 9 O 0.15411574 0.91338361 0.37752632 1 10 O 0.31788692 0.17140919 0.37569445 1 11 O 0.30994696 0.66199281 0.37940415 1 12 O 0.65255686 0.34048279 0.36751823 2 13 Zn 0.64849778 0.83734358 0.36549183 2 14 Zn 0.99132590 0.31297345 0.38201354 2 15 Zn 0.98544034 0.83623434 0.36688231 2 16 Zn 0.31824380 0.33876415 0.36667171 2 17 Zn 0.31781361 0.82783310 0.36691252 2 18 Zn 0.48540129 0.08796372 0.36594137 2 19 Zn 0.48096323 0.58746575 0.36782387 2 20 Zn 0.15844600 0.07797186 0.36736376 2 21 Zn -0.04301738 0.49897827 0.34664571 2 22 Zn 0.81816805 0.08002658 0.36600168 2 23 Zn 0.79937880 0.59757216 0.38421450 2 24 Zn 0.64535722 0.33556202 0.32412892 1 25 O 0.65304307 0.83144410 0.32232498 1 26 O 0.98252514 0.34258373 0.32369097 1 27 O 0.98366005 0.83535462 0.32358686 1 28 O 0.31986841 0.33314687 0.32361356 1 29 O 0.31631131 0.82869710 0.32334709 1 30 O 0.48631289 0.08229644 0.32227840 1 31 O 0.48306118 0.58969286 0.32409022 1 32 O 0.14964546 0.08618992 0.32318754 1 33 O 0.14054175 0.58047756 0.32690474 1 34 O 0.81842614 0.08795134 0.32270358 1 35 O 0.81929426 0.58352266 0.32163810 1 36 O 0.80690532 0.41082907 0.30811163 2 37 Zn 0.81753171 0.92168961 0.30954501 2 38 Zn 0.15730166 0.41389549 0.30914538 2 39 Zn 0.15171194 0.92008937 0.30967078 2 40 Zn 0.48355466 0.42107127 0.30956423 2 41 Zn 0.48389856 0.91326499 0.30939350 2 42 Zn 0.65031789 0.17079465 0.30931013 2 43 Zn 0.65098583 0.66498885 0.30872823 2 44 Zn 0.31884881 0.16415557 0.30900394 2 45 Zn 0.31273500 0.66278859 0.30961617 2 46 Zn 0.98505003 0.17216445 0.30940769 2 47 Zn 0.98523109 0.67673613 0.30753834 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 0.15321768 0.58809442 0.37562458 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: 86 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = -0.0000 0.0000 -6.5770 D Electric field for dipole correction = 0.000000 -0.000000 0.001818 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117982.3677 -117982.2187 -117982.3004 0.0924 -5.1079 Dipole moment in unit cell = -0.0000 0.0000 -49.9536 D Electric field for dipole correction = 0.000000 -0.000000 0.013807 Ry/Bohr/e siesta: 2 -118437.9095 -117973.1752 -117973.2619 5.9852 -2.1271 Dipole moment in unit cell = -0.0000 0.0000 -7.0086 D Electric field for dipole correction = 0.000000 -0.000000 0.001937 Ry/Bohr/e siesta: 3 -117982.2615 -117982.1936 -117982.3256 0.1186 -5.0895 Dipole moment in unit cell = -0.0000 0.0000 -7.1886 D Electric field for dipole correction = 0.000000 -0.000000 0.001987 Ry/Bohr/e siesta: 4 -117982.2323 -117982.1782 -117982.2623 0.0796 -5.0831 Dipole moment in unit cell = -0.0000 0.0000 -7.3732 D Electric field for dipole correction = 0.000000 -0.000000 0.002038 Ry/Bohr/e siesta: 5 -117982.2094 -117982.1556 -117982.2368 0.0722 -5.0767 Dipole moment in unit cell = -0.0000 0.0000 -7.3675 D Electric field for dipole correction = 0.000000 -0.000000 0.002036 Ry/Bohr/e siesta: 6 -117982.1997 -117982.1451 -117982.2240 0.0673 -5.0833 Dipole moment in unit cell = -0.0000 0.0000 -7.2804 D Electric field for dipole correction = 0.000000 -0.000000 0.002012 Ry/Bohr/e siesta: 7 -117982.1834 -117982.1135 -117982.1933 0.0516 -5.1086 Dipole moment in unit cell = -0.0000 0.0000 -7.4488 D Electric field for dipole correction = 0.000000 -0.000000 0.002059 Ry/Bohr/e siesta: 8 -117982.1815 -117982.0335 -117982.1177 0.0439 -5.1223 Dipole moment in unit cell = -0.0000 0.0000 -7.5745 D Electric field for dipole correction = 0.000000 -0.000000 0.002094 Ry/Bohr/e siesta: 9 -117982.1801 -117982.0119 -117982.0943 0.0465 -5.1170 Dipole moment in unit cell = -0.0000 0.0000 -7.6174 D Electric field for dipole correction = 0.000000 -0.000000 0.002105 Ry/Bohr/e siesta: 10 -117982.1783 -117981.9886 -117982.0672 0.0308 -5.1209 Dipole moment in unit cell = -0.0000 0.0000 -7.5545 D Electric field for dipole correction = 0.000000 -0.000000 0.002088 Ry/Bohr/e siesta: 11 -117982.1751 -117981.9493 -117982.0281 0.0695 -5.1375 Dipole moment in unit cell = -0.0000 0.0000 -7.5187 D Electric field for dipole correction = 0.000000 -0.000000 0.002078 Ry/Bohr/e siesta: 12 -117982.1745 -117981.9479 -117982.0324 0.0366 -5.1407 Dipole moment in unit cell = -0.0000 0.0000 -7.6657 D Electric field for dipole correction = 0.000000 -0.000000 0.002119 Ry/Bohr/e siesta: 13 -117982.1698 -117981.9267 -117982.0116 0.0215 -5.1192 Dipole moment in unit cell = -0.0000 0.0000 -7.6600 D Electric field for dipole correction = 0.000000 -0.000000 0.002117 Ry/Bohr/e siesta: 14 -117982.1688 -117981.9282 -117982.0099 0.0200 -5.1181 Dipole moment in unit cell = -0.0000 0.0000 -7.6523 D Electric field for dipole correction = 0.000000 -0.000000 0.002115 Ry/Bohr/e siesta: 15 -117982.1673 -117981.9403 -117982.0218 0.0117 -5.1163 Dipole moment in unit cell = -0.0000 0.0000 -7.6295 D Electric field for dipole correction = 0.000000 -0.000000 0.002109 Ry/Bohr/e siesta: 16 -117982.1662 -117981.9522 -117982.0329 0.0113 -5.1141 Dipole moment in unit cell = -0.0000 0.0000 -7.6202 D Electric field for dipole correction = 0.000000 -0.000000 0.002106 Ry/Bohr/e siesta: 17 -117982.1654 -117981.9623 -117982.0432 0.0051 -5.1131 Dipole moment in unit cell = -0.0000 0.0000 -7.5808 D Electric field for dipole correction = 0.000000 -0.000000 0.002095 Ry/Bohr/e siesta: 18 -117982.1646 -117982.0016 -117982.0827 0.0081 -5.1110 Dipole moment in unit cell = -0.0000 0.0000 -7.5618 D Electric field for dipole correction = 0.000000 -0.000000 0.002090 Ry/Bohr/e siesta: 19 -117982.1644 -117982.0201 -117982.1009 0.0067 -5.1118 Dipole moment in unit cell = -0.0000 0.0000 -7.5558 D Electric field for dipole correction = 0.000000 -0.000000 0.002088 Ry/Bohr/e siesta: 20 -117982.1641 -117982.0486 -117982.1295 0.0037 -5.1081 Dipole moment in unit cell = -0.0000 0.0000 -7.5585 D Electric field for dipole correction = 0.000000 -0.000000 0.002089 Ry/Bohr/e siesta: 21 -117982.1641 -117982.0504 -117982.1313 0.0029 -5.1077 Dipole moment in unit cell = -0.0000 0.0000 -7.5690 D Electric field for dipole correction = 0.000000 -0.000000 0.002092 Ry/Bohr/e siesta: 22 -117982.1637 -117982.0683 -117982.1491 0.0025 -5.1060 Dipole moment in unit cell = -0.0000 0.0000 -7.5671 D Electric field for dipole correction = 0.000000 -0.000000 0.002092 Ry/Bohr/e siesta: 23 -117982.1637 -117982.0843 -117982.1651 0.0022 -5.1045 Dipole moment in unit cell = -0.0000 0.0000 -7.5682 D Electric field for dipole correction = 0.000000 -0.000000 0.002092 Ry/Bohr/e siesta: 24 -117982.1637 -117982.0963 -117982.1771 0.0009 -5.1037 Dipole moment in unit cell = -0.0000 0.0000 -7.5630 D Electric field for dipole correction = 0.000000 -0.000000 0.002090 Ry/Bohr/e siesta: 25 -117982.1638 -117982.1054 -117982.1862 0.0020 -5.1045 Dipole moment in unit cell = -0.0000 0.0000 -7.5630 D Electric field for dipole correction = 0.000000 -0.000000 0.002090 Ry/Bohr/e siesta: 26 -117982.1637 -117982.1093 -117982.1900 0.0014 -5.1047 Dipole moment in unit cell = -0.0000 0.0000 -7.5683 D Electric field for dipole correction = 0.000000 -0.000000 0.002092 Ry/Bohr/e siesta: 27 -117982.1637 -117982.1264 -117982.2072 0.0008 -5.1051 Dipole moment in unit cell = -0.0000 0.0000 -7.5681 D Electric field for dipole correction = 0.000000 -0.000000 0.002092 Ry/Bohr/e siesta: 28 -117982.1637 -117982.1271 -117982.2077 0.0008 -5.1051 Dipole moment in unit cell = -0.0000 0.0000 -7.5723 D Electric field for dipole correction = 0.000000 -0.000000 0.002093 Ry/Bohr/e siesta: 29 -117982.1636 -117982.1344 -117982.2151 0.0007 -5.1056 Dipole moment in unit cell = -0.0000 0.0000 -7.5731 D Electric field for dipole correction = 0.000000 -0.000000 0.002093 Ry/Bohr/e siesta: 30 -117982.1637 -117982.1355 -117982.2162 0.0006 -5.1056 Dipole moment in unit cell = -0.0000 0.0000 -7.5765 D Electric field for dipole correction = 0.000000 -0.000000 0.002094 Ry/Bohr/e siesta: 31 -117982.1635 -117982.1464 -117982.2271 0.0004 -5.1056 Dipole moment in unit cell = -0.0000 0.0000 -7.5770 D Electric field for dipole correction = 0.000000 -0.000000 0.002094 Ry/Bohr/e siesta: E_KS(eV) = -117982.1488 siesta: Atomic forces (eV/Ang): 1 -0.094720 -0.268563 -0.145540 2 0.070088 0.055171 -0.105750 3 -0.145022 0.135974 -0.014290 4 0.106587 0.145920 -0.089499 5 0.070977 0.014294 -0.066032 6 0.431311 -0.123318 0.064205 7 -0.812500 -0.531981 1.168523 8 0.010888 -0.124735 0.008640 9 0.216215 0.006611 -0.179606 10 -0.148254 -0.311073 -0.041113 11 0.011221 0.172732 0.067404 12 -1.016882 -0.171481 0.082080 13 -0.011270 -0.209169 -0.038957 14 0.035294 -0.016007 0.023746 15 0.013962 0.231515 0.026617 16 0.086779 -0.135539 0.043285 17 0.065108 0.191451 0.190576 18 -0.010547 0.366197 0.033350 19 0.062113 0.031529 -0.047130 20 0.332751 -0.141936 -0.209238 21 -0.050722 0.149069 0.008326 22 0.387341 0.014496 -0.634177 23 -0.081941 0.095004 0.068140 24 -0.348341 0.039258 0.265719 25 0.033301 -0.019536 -0.010712 26 -0.022636 0.053637 0.163028 27 0.152429 -0.130473 -0.098108 28 0.117764 0.291443 0.116899 29 -0.012275 -0.031630 0.018636 30 -0.134569 0.140520 -0.022085 31 -0.079966 -0.066615 -0.021923 32 -0.076653 -0.363081 -0.016362 33 0.039240 0.083003 0.093794 34 -0.049950 0.028318 0.481469 35 0.038910 0.102962 0.050539 36 0.403984 -0.071616 -0.166945 37 -0.018351 0.181516 -0.324947 38 0.014929 -0.237276 -0.033868 39 -0.048654 -0.159428 -0.041310 40 -0.000534 -0.048839 0.017397 41 -0.060963 0.105981 0.079375 42 -0.057019 -0.059142 0.155426 43 0.003634 -0.059444 -0.124625 44 0.036166 -0.068871 0.135478 45 -0.111855 0.095562 0.087869 46 -0.121867 0.010441 -0.160647 47 -0.010912 0.107201 0.013829 48 -0.214086 -0.169349 0.011377 49 -0.067215 -0.028965 -0.210001 50 0.041336 -0.002669 0.250341 51 0.064660 0.113577 0.290860 52 -0.007772 -0.012653 0.338861 53 0.006500 0.084617 0.374475 54 -0.033516 -0.029211 0.190156 55 0.021611 0.113438 0.531744 56 0.005818 -0.057001 0.422884 57 0.009817 0.121524 0.528245 58 0.111042 0.033012 0.114731 59 -0.021180 0.047967 0.481332 60 -0.147903 -0.134114 0.765855 61 -0.023362 0.042245 0.111947 62 -0.081863 0.033159 0.100713 63 0.024738 0.032242 0.121798 64 0.014459 0.071869 0.028942 65 0.008213 0.043882 0.090200 66 0.070639 0.020224 -0.053963 67 0.033896 -0.105542 -0.089043 68 0.014784 0.004938 -0.021186 69 0.003495 -0.102028 -0.051312 70 -0.009014 0.105731 -0.117929 71 -0.046574 -0.117727 -0.162556 72 -0.003414 0.001623 -0.016461 73 0.006826 0.004946 -0.057887 74 0.019377 0.007571 -0.000936 75 0.000880 0.003919 -0.055022 76 -0.000257 0.010177 -0.026955 77 -0.002055 0.002701 -0.053566 78 -0.014671 0.004150 -0.018385 79 -0.002191 0.014239 0.013078 80 -0.004474 -0.012430 0.007110 81 0.003413 0.023289 0.016850 82 0.001182 -0.015951 0.016421 83 -0.000419 0.018215 0.003749 84 0.005369 -0.009501 0.003681 85 -0.002047 0.024465 0.101309 86 0.003783 0.041467 0.070698 87 0.001735 0.030644 0.107222 88 0.001643 0.038194 0.094400 89 -0.001929 0.025634 0.111485 90 -0.008523 0.042504 0.099559 91 0.003338 -0.020079 -0.105609 92 0.002850 -0.009957 -0.104867 93 -0.004852 -0.026047 -0.110063 94 -0.005269 -0.010041 -0.102428 95 0.000535 -0.021767 -0.108118 96 0.001794 -0.005143 -0.098080 97 -0.000942 0.024268 0.152358 98 -0.000506 0.019736 0.157365 99 0.000171 0.025952 0.154945 100 -0.000351 0.020850 0.159421 101 0.001124 0.023611 0.151427 102 0.002212 0.018845 0.158758 103 0.002937 -0.015262 0.018098 104 0.003410 -0.019740 0.013531 105 -0.001468 -0.015861 0.013527 106 -0.001458 -0.019600 0.010517 107 -0.001297 -0.014705 0.016634 108 -0.000986 -0.018299 0.016331 109 0.000494 -0.171113 -0.167319 110 -0.000230 -0.169276 -0.170981 111 0.001075 -0.169895 -0.168316 112 0.000890 -0.168353 -0.171261 113 -0.002442 -0.169604 -0.168588 114 -0.001356 -0.168702 -0.172403 115 -0.000056 0.067354 -0.204349 116 -0.001425 0.071827 -0.204119 117 -0.001587 0.066529 -0.201780 118 -0.001342 0.070483 -0.203963 119 0.001469 0.064899 -0.204315 120 0.001046 0.071150 -0.202870 121 -0.000272 0.067885 -0.341825 122 -0.000096 0.066212 -0.338530 123 0.000503 0.068943 -0.335888 124 0.000436 0.066947 -0.335093 125 -0.000354 0.067102 -0.349340 126 -0.000154 0.065000 -0.349746 127 -0.000069 -0.030025 -0.205840 128 0.000071 -0.030708 -0.208066 129 0.000114 -0.030821 -0.210748 130 -0.000048 -0.031122 -0.210313 131 -0.000055 -0.028917 -0.197514 132 -0.000102 -0.029004 -0.196504 133 0.840691 0.095832 -0.645810 ---------------------------------------- Tot -0.164216 -0.485544 -0.435429 ---------------------------------------- Max 1.168523 Res 0.173988 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.168523 constrained Stress-tensor-Voigt (kbar): -18.17 -17.63 -8.43 0.08 -0.46 -0.02 (Free)E + p*V (eV/cell) -117933.4451 Target enthalpy (eV/cell) -117982.2295 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 1.853 -0.028 1.626 1.890 1.672 -0.075 -0.139 -0.079 0.006 0.006 0.004 0.006 0.006 2 6.731 1.847 -0.025 1.645 1.872 1.648 -0.076 -0.132 -0.077 0.006 0.006 0.004 0.006 0.007 3 6.755 1.853 -0.029 1.644 1.911 1.629 -0.069 -0.133 -0.080 0.007 0.006 0.004 0.005 0.007 4 6.774 1.801 -0.016 1.722 1.818 1.704 -0.092 -0.100 -0.089 0.008 0.005 0.003 0.004 0.005 5 6.729 1.852 -0.026 1.651 1.885 1.627 -0.076 -0.135 -0.076 0.006 0.006 0.003 0.006 0.006 6 6.761 1.852 -0.030 1.640 1.892 1.662 -0.079 -0.130 -0.074 0.007 0.005 0.004 0.006 0.007 7 6.805 1.872 -0.051 1.706 1.833 1.732 -0.102 -0.112 -0.105 0.007 0.006 0.005 0.006 0.009 8 6.751 1.852 -0.029 1.666 1.890 1.633 -0.081 -0.136 -0.073 0.007 0.006 0.004 0.006 0.006 9 6.760 1.791 -0.010 1.697 1.828 1.700 -0.085 -0.101 -0.084 0.003 0.004 0.003 0.005 0.009 10 6.747 1.849 -0.027 1.676 1.884 1.624 -0.078 -0.137 -0.075 0.007 0.006 0.004 0.006 0.006 11 6.744 1.849 -0.028 1.656 1.903 1.624 -0.076 -0.137 -0.076 0.006 0.006 0.004 0.006 0.007 12 6.786 1.795 -0.012 1.691 1.836 1.713 -0.078 -0.099 -0.086 0.008 0.005 0.004 0.005 0.005 25 6.809 1.861 -0.044 1.751 1.757 1.756 -0.100 -0.109 -0.098 0.007 0.008 0.006 0.008 0.007 26 6.800 1.860 -0.042 1.747 1.754 1.754 -0.100 -0.108 -0.100 0.006 0.007 0.005 0.008 0.007 27 6.804 1.876 -0.050 1.713 1.820 1.735 -0.105 -0.119 -0.099 0.009 0.006 0.007 0.006 0.006 28 6.802 1.859 -0.041 1.749 1.751 1.757 -0.096 -0.107 -0.102 0.006 0.007 0.006 0.008 0.007 29 6.802 1.859 -0.041 1.750 1.751 1.755 -0.101 -0.106 -0.098 0.006 0.008 0.005 0.007 0.007 30 6.791 1.857 -0.038 1.742 1.752 1.749 -0.097 -0.105 -0.100 0.006 0.007 0.005 0.007 0.006 31 6.797 1.860 -0.041 1.753 1.749 1.749 -0.100 -0.108 -0.099 0.006 0.008 0.005 0.007 0.007 32 6.795 1.858 -0.040 1.752 1.758 1.736 -0.101 -0.106 -0.096 0.007 0.007 0.006 0.008 0.006 33 6.797 1.860 -0.041 1.748 1.761 1.740 -0.097 -0.109 -0.098 0.006 0.008 0.005 0.007 0.006 34 6.747 1.864 -0.040 1.753 1.692 1.728 -0.098 -0.080 -0.102 0.006 0.005 0.006 0.005 0.007 35 6.805 1.860 -0.042 1.750 1.763 1.750 -0.099 -0.109 -0.101 0.006 0.008 0.005 0.008 0.007 36 6.807 1.867 -0.047 1.736 1.828 1.715 -0.105 -0.120 -0.101 0.007 0.006 0.006 0.006 0.008 49 6.830 1.856 -0.044 1.774 1.758 1.769 -0.107 -0.103 -0.107 0.007 0.008 0.006 0.008 0.007 50 6.820 1.855 -0.042 1.769 1.754 1.763 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.822 1.855 -0.043 1.767 1.753 1.768 -0.105 -0.103 -0.105 0.007 0.008 0.006 0.008 0.007 52 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 53 6.819 1.855 -0.042 1.766 1.753 1.765 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.007 54 6.821 1.855 -0.042 1.769 1.753 1.765 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.812 1.855 -0.041 1.755 1.758 1.760 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.818 1.856 -0.042 1.759 1.763 1.761 -0.103 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 57 6.812 1.856 -0.041 1.758 1.758 1.759 -0.102 -0.108 -0.102 0.006 0.008 0.006 0.008 0.007 58 6.826 1.856 -0.044 1.768 1.756 1.771 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 59 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 60 6.808 1.856 -0.041 1.758 1.753 1.757 -0.101 -0.107 -0.100 0.007 0.007 0.006 0.007 0.007 73 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 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 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 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 77 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 78 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 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 6.816 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 81 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 82 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 83 6.817 1.855 -0.041 1.766 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 1.765 1.749 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 1.773 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 1.736 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 1.089 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 0.223 1.966 1.979 1.967 1.980 1.959 0.010 0.007 0.009 0.007 0.009 0.229 0.224 0.223 14 11.138 0.312 0.254 1.961 1.970 1.962 1.970 1.956 0.010 0.009 0.011 0.010 0.010 0.229 0.239 0.234 15 11.168 0.429 0.223 1.968 1.982 1.968 1.990 1.962 0.011 0.007 0.004 0.002 0.009 0.231 0.181 0.201 16 11.134 0.331 0.242 1.957 1.980 1.966 1.974 1.966 0.010 0.007 0.010 0.009 0.010 0.211 0.229 0.233 17 11.145 0.344 0.232 1.967 1.976 1.968 1.979 1.961 0.009 0.008 0.010 0.007 0.009 0.225 0.229 0.219 18 11.116 0.301 0.258 1.953 1.976 1.965 1.974 1.963 0.010 0.008 0.010 0.008 0.010 0.220 0.232 0.228 19 11.133 0.325 0.246 1.950 1.974 1.960 1.974 1.957 0.011 0.009 0.011 0.009 0.011 0.231 0.232 0.230 20 11.127 0.298 0.258 1.971 1.972 1.971 1.976 1.953 0.008 0.008 0.010 0.007 0.009 0.226 0.236 0.223 21 11.137 0.319 0.250 1.946 1.973 1.966 1.973 1.964 0.010 0.009 0.011 0.009 0.010 0.235 0.236 0.226 22 11.097 0.021 0.439 1.976 1.977 1.982 1.973 1.978 0.006 0.005 0.003 0.005 0.006 0.247 0.238 0.240 23 11.142 0.324 0.246 1.954 1.972 1.967 1.972 1.964 0.010 0.009 0.011 0.009 0.010 0.232 0.236 0.228 24 11.168 0.433 0.221 1.967 1.987 1.968 1.984 1.966 0.010 0.003 0.003 0.005 0.011 0.211 0.174 0.225 37 11.202 0.313 0.268 1.976 1.980 1.972 1.976 1.974 0.005 0.004 0.006 0.005 0.006 0.236 0.238 0.242 38 11.174 0.354 0.226 1.973 1.978 1.972 1.979 1.974 0.006 0.006 0.007 0.005 0.006 0.232 0.225 0.229 39 11.202 0.350 0.240 1.975 1.980 1.973 1.978 1.977 0.005 0.005 0.007 0.005 0.005 0.229 0.231 0.242 40 11.192 0.372 0.218 1.973 1.978 1.972 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.235 0.227 0.231 41 11.191 0.363 0.224 1.975 1.977 1.973 1.979 1.974 0.006 0.006 0.008 0.005 0.006 0.232 0.227 0.236 42 11.177 0.360 0.222 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 43 11.184 0.365 0.222 1.974 1.978 1.974 1.979 1.975 0.006 0.005 0.008 0.005 0.006 0.231 0.223 0.234 44 11.179 0.357 0.223 1.975 1.979 1.974 1.978 1.970 0.006 0.006 0.008 0.006 0.006 0.232 0.229 0.230 45 11.188 0.375 0.216 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.230 0.223 0.234 46 11.198 0.383 0.214 1.977 1.979 1.974 1.978 1.973 0.006 0.006 0.008 0.006 0.006 0.236 0.225 0.228 47 11.193 0.378 0.214 1.973 1.979 1.974 1.979 1.976 0.006 0.006 0.008 0.006 0.006 0.226 0.229 0.235 48 11.198 0.347 0.243 1.978 1.976 1.972 1.980 1.975 0.006 0.006 0.007 0.005 0.005 0.240 0.232 0.228 61 11.170 0.330 0.237 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 62 11.161 0.323 0.240 1.976 1.979 1.973 1.980 1.975 0.005 0.005 0.007 0.005 0.006 0.230 0.226 0.232 63 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 0.228 0.233 64 11.172 0.330 0.238 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.230 0.234 65 11.171 0.331 0.237 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.229 0.233 66 11.174 0.330 0.238 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 67 11.172 0.341 0.231 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.228 68 11.172 0.343 0.230 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 69 11.170 0.342 0.230 1.976 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.232 0.227 0.228 70 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 0.230 0.230 0.230 71 11.177 0.340 0.233 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 11.171 0.341 0.231 1.976 1.979 1.974 1.979 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 0.233 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 0.321 0.244 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 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 0.231 91 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 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 0.371 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 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 0.201 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 2.113 0.503 0.032 0.171 0.293 0.157 0.123 0.051 0.139 0.155 0.116 0.079 0.133 0.158 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1524 MB siesta: ============================== Begin CG move = 86 ============================== outcoor: Atomic coordinates (fractional): 0.48551298 0.42209275 0.37847641 1 1 O 0.48073302 0.92019434 0.37464386 1 2 O 0.98799756 0.14806936 0.38125149 1 3 O 0.99056120 0.65627863 0.37822778 1 4 O 0.65431015 0.17127864 0.37582627 1 5 O 0.63263174 0.67957914 0.38240325 1 6 O 0.83616218 0.42768111 0.37428260 1 7 O 0.81675265 0.91423621 0.37611560 1 8 O 0.14189507 0.43181545 0.37899341 1 9 O 0.15394885 0.91342520 0.37761103 1 10 O 0.31766375 0.17136031 0.37564675 1 11 O 0.30943814 0.66156628 0.37970005 1 12 O 0.65254412 0.34054701 0.36760775 2 13 Zn 0.64873436 0.83734159 0.36545780 2 14 Zn 0.99107903 0.31349955 0.38161348 2 15 Zn 0.98546529 0.83646992 0.36689564 2 16 Zn 0.31847891 0.33870050 0.36664505 2 17 Zn 0.31776014 0.82793109 0.36698709 2 18 Zn 0.48539415 0.08797881 0.36593632 2 19 Zn 0.48089474 0.58755112 0.36777304 2 20 Zn 0.15847211 0.07818342 0.36732152 2 21 Zn -0.04100274 0.50009483 0.34648979 2 22 Zn 0.81788420 0.08032146 0.36600282 2 23 Zn 0.79933781 0.59744291 0.38385026 2 24 Zn 0.64541663 0.33565587 0.32423090 1 25 O 0.65314340 0.83139318 0.32236132 1 26 O 0.98244375 0.34271535 0.32379725 1 27 O 0.98345136 0.83549104 0.32360215 1 28 O 0.32002679 0.33294551 0.32362444 1 29 O 0.31646040 0.82843964 0.32340795 1 30 O 0.48641492 0.08243469 0.32225181 1 31 O 0.48334814 0.58938507 0.32411954 1 32 O 0.14966656 0.08623994 0.32316265 1 33 O 0.14086027 0.58091398 0.32648172 1 34 O 0.81840405 0.08809123 0.32263842 1 35 O 0.81961006 0.58372519 0.32183773 1 36 O 0.80703917 0.41121577 0.30820403 2 37 Zn 0.81760834 0.92148012 0.30954741 2 38 Zn 0.15756893 0.41380090 0.30901817 2 39 Zn 0.15197356 0.91968805 0.30965077 2 40 Zn 0.48368042 0.42126855 0.30955906 2 41 Zn 0.48378822 0.91317340 0.30946735 2 42 Zn 0.65052129 0.17124660 0.30930857 2 43 Zn 0.65132391 0.66488863 0.30874781 2 44 Zn 0.31869721 0.16389860 0.30899332 2 45 Zn 0.31311172 0.66255716 0.30959030 2 46 Zn 0.98509464 0.17222820 0.30941589 2 47 Zn 0.98407334 0.67699377 0.30748416 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 0.15413449 0.58850874 0.37611876 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: 87 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = -0.0000 0.0000 -7.6060 D Electric field for dipole correction = 0.000000 -0.000000 0.002102 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117982.1762 -117982.1132 -117982.1939 0.0517 -5.1172 Dipole moment in unit cell = -0.0000 0.0000 -7.6473 D Electric field for dipole correction = 0.000000 -0.000000 0.002114 Ry/Bohr/e siesta: 2 -117983.1074 -117982.1087 -117982.1916 1.4253 -4.8810 Dipole moment in unit cell = -0.0000 0.0000 -7.6046 D Electric field for dipole correction = 0.000000 -0.000000 0.002102 Ry/Bohr/e siesta: 3 -117982.1740 -117982.1161 -117982.1532 0.0530 -5.1177 Dipole moment in unit cell = -0.0000 0.0000 -7.6089 D Electric field for dipole correction = 0.000000 -0.000000 0.002103 Ry/Bohr/e siesta: 4 -117982.1740 -117982.1169 -117982.1986 0.0527 -5.1169 Dipole moment in unit cell = -0.0000 0.0000 -7.6663 D Electric field for dipole correction = 0.000000 -0.000000 0.002119 Ry/Bohr/e siesta: 5 -117982.1729 -117982.1255 -117982.2071 0.0432 -5.1065 Dipole moment in unit cell = -0.0000 0.0000 -7.6856 D Electric field for dipole correction = 0.000000 -0.000000 0.002124 Ry/Bohr/e siesta: 6 -117982.1743 -117982.1366 -117982.2170 0.0318 -5.0993 Dipole moment in unit cell = -0.0000 0.0000 -7.6366 D Electric field for dipole correction = 0.000000 -0.000000 0.002111 Ry/Bohr/e siesta: 7 -117982.1750 -117982.1476 -117982.2273 0.0199 -5.1013 Dipole moment in unit cell = -0.0000 0.0000 -7.5994 D Electric field for dipole correction = 0.000000 -0.000000 0.002100 Ry/Bohr/e siesta: 8 -117982.1751 -117982.1570 -117982.2371 0.0175 -5.1050 Dipole moment in unit cell = -0.0000 0.0000 -7.6342 D Electric field for dipole correction = 0.000000 -0.000000 0.002110 Ry/Bohr/e siesta: 9 -117982.1751 -117982.1612 -117982.2414 0.0124 -5.1019 Dipole moment in unit cell = -0.0000 0.0000 -7.6134 D Electric field for dipole correction = 0.000000 -0.000000 0.002104 Ry/Bohr/e siesta: 10 -117982.1742 -117982.1630 -117982.2423 0.0090 -5.1050 Dipole moment in unit cell = -0.0000 0.0000 -7.5570 D Electric field for dipole correction = 0.000000 -0.000000 0.002089 Ry/Bohr/e siesta: 11 -117982.1730 -117982.1674 -117982.2471 0.0080 -5.1120 Dipole moment in unit cell = -0.0000 0.0000 -7.5779 D Electric field for dipole correction = 0.000000 -0.000000 0.002095 Ry/Bohr/e siesta: 12 -117982.1727 -117982.1683 -117982.2493 0.0055 -5.1098 Dipole moment in unit cell = -0.0000 0.0000 -7.5909 D Electric field for dipole correction = 0.000000 -0.000000 0.002098 Ry/Bohr/e siesta: 13 -117982.1722 -117982.1686 -117982.2495 0.0022 -5.1084 Dipole moment in unit cell = -0.0000 0.0000 -7.6129 D Electric field for dipole correction = 0.000000 -0.000000 0.002104 Ry/Bohr/e siesta: 14 -117982.1721 -117982.1694 -117982.2504 0.0015 -5.1069 Dipole moment in unit cell = -0.0000 0.0000 -7.6107 D Electric field for dipole correction = 0.000000 -0.000000 0.002104 Ry/Bohr/e siesta: 15 -117982.1720 -117982.1696 -117982.2504 0.0008 -5.1074 Dipole moment in unit cell = -0.0000 0.0000 -7.6122 D Electric field for dipole correction = 0.000000 -0.000000 0.002104 Ry/Bohr/e siesta: 16 -117982.1718 -117982.1701 -117982.2509 0.0008 -5.1086 Dipole moment in unit cell = -0.0000 0.0000 -7.6080 D Electric field for dipole correction = 0.000000 -0.000000 0.002103 Ry/Bohr/e siesta: 17 -117982.1719 -117982.1705 -117982.2513 0.0006 -5.1098 Dipole moment in unit cell = -0.0000 0.0000 -7.6111 D Electric field for dipole correction = 0.000000 -0.000000 0.002104 Ry/Bohr/e siesta: 18 -117982.1718 -117982.1703 -117982.2512 0.0004 -5.1096 Dipole moment in unit cell = -0.0000 0.0000 -7.6126 D Electric field for dipole correction = 0.000000 -0.000000 0.002104 Ry/Bohr/e siesta: E_KS(eV) = -117982.1708 siesta: Atomic forces (eV/Ang): 1 -0.034722 -0.220021 -0.139674 2 0.014896 0.000027 -0.112318 3 -0.141136 0.233486 -0.035146 4 0.103411 0.139264 -0.081514 5 0.078036 0.027485 -0.065062 6 0.358189 -0.089548 0.041400 7 -0.679204 -0.327140 0.857370 8 0.028257 -0.160158 -0.007651 9 0.277734 -0.023062 -0.189365 10 -0.109942 -0.275533 -0.052779 11 0.054437 0.190361 0.079996 12 -0.676256 0.042689 0.080423 13 -0.014002 -0.192639 -0.054206 14 0.035923 -0.018266 0.059384 15 0.001561 0.113509 0.084591 16 0.052312 -0.142866 0.053136 17 -0.017437 0.189154 0.162277 18 0.024365 0.334177 0.076078 19 0.044690 0.036757 -0.055499 20 0.319790 -0.157821 -0.151273 21 -0.078446 0.048193 0.008820 22 0.409342 -0.005382 -0.306671 23 -0.045449 0.065771 0.043500 24 -0.286708 0.001180 0.356678 25 0.041005 0.016290 -0.046698 26 -0.034196 0.039106 0.140526 27 0.181678 -0.120575 -0.111475 28 0.149252 0.289823 0.122233 29 -0.025598 -0.018134 -0.005824 30 -0.133441 0.147287 -0.005479 31 -0.070809 -0.075896 -0.018471 32 -0.070571 -0.311875 -0.015792 33 0.028208 0.028233 0.086032 34 -0.081299 0.001323 0.445016 35 0.035015 0.073751 0.062319 36 0.330617 -0.076918 -0.185539 37 -0.047312 0.111632 -0.307697 38 -0.003753 -0.160321 -0.038335 39 -0.044706 -0.159031 0.040145 40 -0.035654 0.005563 0.037990 41 -0.078341 0.021598 0.087101 42 -0.035318 -0.034534 0.110481 43 -0.030255 -0.146517 -0.128093 44 -0.034110 -0.057568 0.129641 45 -0.071161 0.130654 0.080629 46 -0.108375 0.047483 -0.162258 47 -0.016923 0.105630 0.010781 48 -0.013668 -0.119625 0.020084 49 -0.069287 -0.022095 -0.158169 50 0.041915 -0.008164 0.249373 51 0.062858 0.102392 0.245254 52 -0.006474 -0.015476 0.339803 53 0.007204 0.086342 0.377708 54 -0.034888 -0.032854 0.213948 55 0.021488 0.120023 0.528187 56 0.012941 -0.062757 0.443522 57 0.012326 0.126413 0.528878 58 0.093522 0.035966 0.087982 59 -0.023493 0.048753 0.475829 60 -0.135843 -0.132453 0.750128 61 -0.024727 0.042656 0.116480 62 -0.079846 0.030560 0.085050 63 0.026819 0.030192 0.126817 64 0.009535 0.074195 0.023856 65 0.007605 0.045861 0.090759 66 0.072276 0.026382 -0.042576 67 0.036429 -0.110349 -0.092883 68 0.020434 0.002383 -0.022981 69 0.000870 -0.105573 -0.055102 70 -0.010177 0.106785 -0.122300 71 -0.044546 -0.120474 -0.162520 72 -0.006781 0.008626 -0.015700 73 0.006996 0.004707 -0.058083 74 0.018898 0.007314 -0.000989 75 0.000946 0.004154 -0.055950 76 0.000720 0.009721 -0.026794 77 -0.002271 0.002232 -0.053327 78 -0.015319 0.003683 -0.016729 79 -0.002078 0.014795 0.013912 80 -0.005170 -0.012172 0.005765 81 0.003383 0.023842 0.017432 82 0.001682 -0.015730 0.016504 83 -0.000274 0.018807 0.004072 84 0.005628 -0.010347 0.003852 85 -0.002058 0.024189 0.101634 86 0.003349 0.041798 0.070814 87 0.001965 0.030173 0.107555 88 0.002057 0.038946 0.095219 89 -0.002167 0.025358 0.112013 90 -0.008500 0.042546 0.099070 91 0.003262 -0.020278 -0.105843 92 0.003239 -0.010128 -0.104664 93 -0.005012 -0.025853 -0.109962 94 -0.005233 -0.010021 -0.101943 95 0.000742 -0.021604 -0.108147 96 0.001351 -0.005069 -0.097135 97 -0.000988 0.024361 0.151876 98 -0.000598 0.019539 0.156911 99 0.000209 0.026008 0.154479 100 -0.000256 0.020782 0.158987 101 0.001167 0.023674 0.150883 102 0.002204 0.018847 0.158135 103 0.003009 -0.015359 0.017630 104 0.003419 -0.019757 0.013084 105 -0.001528 -0.015965 0.013154 106 -0.001402 -0.019623 0.009959 107 -0.001279 -0.014767 0.016451 108 -0.001027 -0.018287 0.015738 109 0.000517 -0.171238 -0.166905 110 -0.000155 -0.169290 -0.170576 111 0.001085 -0.170053 -0.167949 112 0.000890 -0.168293 -0.170957 113 -0.002470 -0.169692 -0.168213 114 -0.001438 -0.168748 -0.171970 115 -0.000145 0.067437 -0.203941 116 -0.001393 0.071989 -0.203678 117 -0.001575 0.066628 -0.201342 118 -0.001375 0.070584 -0.203501 119 0.001545 0.064966 -0.203911 120 0.001046 0.071337 -0.202375 121 -0.000272 0.067810 -0.342602 122 -0.000115 0.066119 -0.339308 123 0.000507 0.068856 -0.336685 124 0.000456 0.066868 -0.335877 125 -0.000374 0.067042 -0.350101 126 -0.000164 0.064887 -0.350507 127 -0.000067 -0.029937 -0.205282 128 0.000065 -0.030617 -0.207514 129 0.000113 -0.030732 -0.210192 130 -0.000042 -0.031027 -0.209762 131 -0.000056 -0.028823 -0.196955 132 -0.000102 -0.028913 -0.195950 133 0.507354 -0.037467 -0.647532 ---------------------------------------- Tot 0.052990 -0.405465 -0.326868 ---------------------------------------- Max 0.857370 Res 0.152473 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.857370 constrained Stress-tensor-Voigt (kbar): -18.28 -17.58 -8.32 0.06 -0.50 -0.14 (Free)E + p*V (eV/cell) -117933.5333 Target enthalpy (eV/cell) -117982.2517 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 1.853 -0.028 1.628 1.889 1.671 -0.076 -0.139 -0.079 0.006 0.006 0.004 0.006 0.006 2 6.731 1.847 -0.025 1.645 1.870 1.649 -0.076 -0.132 -0.077 0.006 0.006 0.004 0.006 0.007 3 6.754 1.853 -0.029 1.646 1.913 1.626 -0.069 -0.134 -0.080 0.007 0.006 0.004 0.005 0.007 4 6.774 1.801 -0.016 1.722 1.818 1.703 -0.092 -0.100 -0.089 0.008 0.005 0.003 0.004 0.005 5 6.729 1.852 -0.026 1.652 1.885 1.627 -0.076 -0.135 -0.076 0.006 0.006 0.003 0.006 0.006 6 6.761 1.852 -0.030 1.641 1.892 1.661 -0.079 -0.130 -0.074 0.007 0.005 0.004 0.006 0.007 7 6.802 1.870 -0.050 1.701 1.839 1.729 -0.101 -0.114 -0.105 0.006 0.006 0.005 0.006 0.009 8 6.750 1.852 -0.029 1.665 1.889 1.633 -0.081 -0.136 -0.073 0.007 0.006 0.004 0.006 0.006 9 6.762 1.791 -0.010 1.699 1.827 1.701 -0.086 -0.101 -0.085 0.003 0.004 0.003 0.005 0.009 10 6.747 1.850 -0.027 1.677 1.884 1.624 -0.079 -0.137 -0.074 0.007 0.006 0.004 0.006 0.006 11 6.744 1.849 -0.028 1.656 1.903 1.624 -0.076 -0.137 -0.076 0.006 0.006 0.004 0.006 0.007 12 6.793 1.796 -0.013 1.696 1.831 1.722 -0.079 -0.098 -0.088 0.008 0.005 0.004 0.005 0.005 25 6.809 1.861 -0.044 1.751 1.756 1.757 -0.100 -0.109 -0.098 0.007 0.008 0.006 0.008 0.007 26 6.801 1.860 -0.042 1.748 1.754 1.754 -0.100 -0.108 -0.100 0.006 0.007 0.005 0.008 0.007 27 6.803 1.877 -0.050 1.713 1.818 1.735 -0.105 -0.118 -0.099 0.009 0.006 0.007 0.006 0.006 28 6.803 1.859 -0.041 1.749 1.751 1.757 -0.096 -0.107 -0.102 0.006 0.007 0.006 0.008 0.007 29 6.801 1.859 -0.041 1.751 1.749 1.755 -0.101 -0.106 -0.098 0.006 0.008 0.005 0.007 0.006 30 6.791 1.857 -0.039 1.742 1.751 1.749 -0.097 -0.105 -0.099 0.006 0.007 0.005 0.007 0.006 31 6.796 1.860 -0.041 1.753 1.749 1.749 -0.100 -0.108 -0.099 0.006 0.008 0.005 0.007 0.006 32 6.796 1.858 -0.040 1.752 1.757 1.737 -0.101 -0.106 -0.096 0.007 0.007 0.006 0.008 0.006 33 6.796 1.860 -0.041 1.748 1.761 1.739 -0.098 -0.109 -0.098 0.006 0.008 0.005 0.007 0.006 34 6.749 1.867 -0.041 1.752 1.699 1.725 -0.099 -0.082 -0.101 0.006 0.005 0.006 0.005 0.007 35 6.804 1.860 -0.042 1.749 1.763 1.750 -0.099 -0.109 -0.101 0.006 0.008 0.005 0.008 0.007 36 6.808 1.868 -0.048 1.738 1.827 1.716 -0.105 -0.119 -0.101 0.007 0.006 0.006 0.006 0.008 49 6.830 1.856 -0.044 1.773 1.758 1.769 -0.107 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 50 6.820 1.855 -0.042 1.769 1.754 1.763 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.823 1.855 -0.043 1.768 1.753 1.768 -0.105 -0.103 -0.105 0.007 0.008 0.006 0.008 0.007 52 6.819 1.855 -0.042 1.768 1.752 1.763 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.819 1.855 -0.042 1.766 1.753 1.765 -0.104 -0.104 -0.105 0.007 0.008 0.006 0.008 0.007 54 6.821 1.855 -0.042 1.769 1.753 1.764 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.812 1.855 -0.041 1.755 1.758 1.760 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.817 1.856 -0.042 1.759 1.762 1.761 -0.103 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 57 6.812 1.856 -0.041 1.758 1.757 1.759 -0.102 -0.108 -0.102 0.006 0.008 0.006 0.008 0.007 58 6.827 1.856 -0.044 1.768 1.756 1.771 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 59 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 60 6.808 1.856 -0.041 1.757 1.754 1.757 -0.101 -0.107 -0.100 0.007 0.007 0.006 0.007 0.007 73 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 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 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 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 77 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 78 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 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 6.816 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 81 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 82 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 83 6.817 1.855 -0.041 1.766 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 1.765 1.748 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 1.773 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 1.736 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 11.152 0.359 0.223 1.966 1.980 1.967 1.980 1.959 0.010 0.007 0.009 0.007 0.009 0.229 0.224 0.224 14 11.138 0.312 0.255 1.961 1.970 1.962 1.970 1.956 0.010 0.009 0.011 0.010 0.010 0.229 0.239 0.234 15 11.168 0.426 0.224 1.967 1.982 1.968 1.990 1.962 0.011 0.007 0.004 0.002 0.009 0.231 0.182 0.202 16 11.134 0.331 0.241 1.957 1.980 1.966 1.974 1.966 0.009 0.007 0.010 0.009 0.010 0.211 0.229 0.233 17 11.144 0.343 0.233 1.967 1.976 1.968 1.979 1.961 0.009 0.008 0.010 0.007 0.009 0.226 0.229 0.219 18 11.119 0.305 0.256 1.953 1.976 1.965 1.974 1.963 0.010 0.008 0.010 0.008 0.010 0.219 0.232 0.228 19 11.133 0.325 0.246 1.949 1.974 1.960 1.974 1.957 0.011 0.009 0.011 0.009 0.011 0.232 0.232 0.230 20 11.128 0.299 0.257 1.971 1.972 1.972 1.976 1.954 0.008 0.008 0.010 0.007 0.009 0.227 0.236 0.222 21 11.137 0.318 0.251 1.946 1.973 1.966 1.973 1.964 0.010 0.009 0.011 0.009 0.010 0.235 0.236 0.226 22 11.099 0.020 0.439 1.976 1.978 1.982 1.974 1.978 0.006 0.005 0.003 0.005 0.006 0.247 0.238 0.241 23 11.142 0.323 0.247 1.953 1.972 1.967 1.972 1.963 0.010 0.009 0.011 0.009 0.010 0.232 0.236 0.228 24 11.170 0.432 0.222 1.967 1.987 1.967 1.984 1.966 0.010 0.003 0.003 0.005 0.011 0.212 0.176 0.225 37 11.204 0.316 0.267 1.976 1.980 1.972 1.976 1.974 0.005 0.004 0.006 0.005 0.006 0.236 0.238 0.243 38 11.174 0.354 0.227 1.973 1.978 1.972 1.979 1.974 0.006 0.006 0.007 0.005 0.006 0.232 0.225 0.229 39 11.203 0.351 0.240 1.975 1.980 1.973 1.978 1.977 0.005 0.005 0.007 0.005 0.005 0.229 0.231 0.242 40 11.192 0.374 0.217 1.973 1.978 1.972 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.235 0.227 0.231 41 11.191 0.363 0.224 1.975 1.977 1.973 1.979 1.974 0.005 0.006 0.008 0.005 0.006 0.232 0.227 0.236 42 11.178 0.362 0.222 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 43 11.183 0.365 0.222 1.974 1.978 1.973 1.979 1.975 0.006 0.005 0.008 0.005 0.006 0.231 0.223 0.233 44 11.180 0.357 0.223 1.975 1.979 1.974 1.978 1.971 0.006 0.006 0.008 0.006 0.006 0.232 0.230 0.230 45 11.187 0.374 0.217 1.974 1.979 1.973 1.977 1.975 0.006 0.005 0.008 0.006 0.006 0.230 0.223 0.234 46 11.197 0.381 0.215 1.977 1.979 1.974 1.978 1.973 0.006 0.006 0.008 0.006 0.006 0.235 0.225 0.228 47 11.192 0.378 0.214 1.973 1.979 1.974 1.979 1.976 0.006 0.006 0.008 0.006 0.007 0.225 0.228 0.235 48 11.198 0.344 0.245 1.978 1.976 1.972 1.981 1.975 0.006 0.005 0.007 0.005 0.005 0.240 0.232 0.228 61 11.169 0.330 0.237 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 62 11.162 0.323 0.240 1.976 1.979 1.973 1.980 1.975 0.005 0.005 0.007 0.005 0.006 0.230 0.227 0.232 63 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 0.228 0.233 64 11.172 0.330 0.238 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.230 0.234 65 11.171 0.331 0.237 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.229 0.233 66 11.173 0.330 0.238 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 67 11.172 0.341 0.231 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.228 68 11.173 0.343 0.230 1.976 1.980 1.973 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.231 0.228 0.230 69 11.170 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.232 0.227 0.228 70 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 0.230 0.230 0.231 71 11.177 0.340 0.233 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 11.171 0.341 0.231 1.976 1.979 1.974 1.979 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 0.233 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 0.321 0.244 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 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 0.231 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 0.371 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 1.975 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 0.201 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 2.098 0.495 0.033 0.171 0.293 0.158 0.122 0.051 0.136 0.155 0.116 0.077 0.134 0.159 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 29. Mean atomic displacement = 0.0328 * Maximum dynamic memory allocated = 1528 MB siesta: ============================== Begin CG move = 87 ============================== outcoor: Atomic coordinates (fractional): 0.48670093 0.42133931 0.37832882 1 1 O 0.47966229 0.91971303 0.37440387 1 2 O 0.98717900 0.14921415 0.38163413 1 3 O 0.98993684 0.65666545 0.37828667 1 4 O 0.65545339 0.17144908 0.37567122 1 5 O 0.63392423 0.67946585 0.38252802 1 6 O 0.83239887 0.42750595 0.37466873 1 7 O 0.81704606 0.91239401 0.37598431 1 8 O 0.14449364 0.43047075 0.37913391 1 9 O 0.15372318 0.91195067 0.37734314 1 10 O 0.31852124 0.17242818 0.37585603 1 11 O 0.30678757 0.66281921 0.37907189 1 12 O 0.65249462 0.33943039 0.36732647 2 13 Zn 0.64836412 0.83725543 0.36560979 2 14 Zn 0.99169006 0.31278223 0.38268739 2 15 Zn 0.98570546 0.83518344 0.36692488 2 16 Zn 0.31780522 0.33979836 0.36689860 2 17 Zn 0.31803073 0.82935748 0.36689363 2 18 Zn 0.48566873 0.08812518 0.36588416 2 19 Zn 0.48290197 0.58655643 0.36772126 2 20 Zn 0.15795703 0.07790765 0.36743478 2 21 Zn -0.04356033 0.49734506 0.34651374 2 22 Zn 0.81831490 0.07993010 0.36605058 2 23 Zn 0.79778794 0.59776400 0.38515293 2 24 Zn 0.64550769 0.33550817 0.32392794 1 25 O 0.65270196 0.83171223 0.32243597 1 26 O 0.98368767 0.34179350 0.32340854 1 27 O 0.98481913 0.83660268 0.32370688 1 28 O 0.31949323 0.33334619 0.32359114 1 29 O 0.31532896 0.82980152 0.32325318 1 30 O 0.48575863 0.08171930 0.32229518 1 31 O 0.48224224 0.58858144 0.32402969 1 32 O 0.14977741 0.08625866 0.32332331 1 33 O 0.13961566 0.57985627 0.32803037 1 34 O 0.81865942 0.08811762 0.32286974 1 35 O 0.82074240 0.58284796 0.32113533 1 36 O 0.80644050 0.41082903 0.30762119 2 37 Zn 0.81739986 0.92119204 0.30949701 2 38 Zn 0.15665988 0.41323906 0.30937504 2 39 Zn 0.15113039 0.92069446 0.30974371 2 40 Zn 0.48292294 0.42089508 0.30967287 2 41 Zn 0.48385407 0.91322466 0.30941562 2 42 Zn 0.64985116 0.16941428 0.30916356 2 43 Zn 0.65030315 0.66484615 0.30885068 2 44 Zn 0.31865742 0.16517639 0.30911289 2 45 Zn 0.31156939 0.66335818 0.30946488 2 46 Zn 0.98488846 0.17259914 0.30940843 2 47 Zn 0.98681810 0.67576931 0.30763962 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 0.15481817 0.58731163 0.37416127 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: 88 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = -0.0000 0.0000 -7.9718 D Electric field for dipole correction = 0.000000 -0.000000 0.002203 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117982.4138 -117982.2732 -117982.3541 0.2083 -5.0667 Dipole moment in unit cell = -0.0000 0.0000 -0.6080 D Electric field for dipole correction = 0.000000 -0.000000 0.000168 Ry/Bohr/e siesta: 2 -117990.0166 -117981.6261 -117981.7007 0.2590 -4.3931 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 -117982.4373 -117982.2841 -117982.3131 0.0950 -5.1204 Dipole moment in unit cell = -0.0000 0.0000 -7.6010 D Electric field for dipole correction = 0.000000 -0.000000 0.002101 Ry/Bohr/e siesta: 4 -117982.3839 -117982.2821 -117982.3772 0.0667 -5.1056 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: 5 -117982.4040 -117982.2851 -117982.3714 0.0854 -5.1185 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: 6 -117982.3876 -117982.2898 -117982.3821 0.0783 -5.1251 Dipole moment in unit cell = -0.0000 0.0000 -7.4992 D Electric field for dipole correction = 0.000000 -0.000000 0.002073 Ry/Bohr/e siesta: 7 -117982.3735 -117982.2903 -117982.3804 0.0639 -5.1196 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: 8 -117982.3898 -117982.3061 -117982.3923 0.0882 -5.1341 Dipole moment in unit cell = -0.0000 0.0000 -7.5158 D Electric field for dipole correction = 0.000000 -0.000000 0.002077 Ry/Bohr/e siesta: 9 -117982.3691 -117982.3141 -117982.4042 0.0627 -5.1241 Dipole moment in unit cell = -0.0000 0.0000 -7.5071 D Electric field for dipole correction = 0.000000 -0.000000 0.002075 Ry/Bohr/e siesta: 10 -117982.3681 -117982.3146 -117982.3958 0.0653 -5.1239 Dipole moment in unit cell = -0.0000 0.0000 -7.5269 D Electric field for dipole correction = 0.000000 -0.000000 0.002080 Ry/Bohr/e siesta: 11 -117982.3640 -117982.3217 -117982.4036 0.0513 -5.1197 Dipole moment in unit cell = -0.0000 0.0000 -7.5756 D Electric field for dipole correction = 0.000000 -0.000000 0.002094 Ry/Bohr/e siesta: 12 -117982.3603 -117982.3253 -117982.4076 0.0229 -5.1155 Dipole moment in unit cell = -0.0000 0.0000 -7.6089 D Electric field for dipole correction = 0.000000 -0.000000 0.002103 Ry/Bohr/e siesta: 13 -117982.3576 -117982.3267 -117982.4076 0.0125 -5.1116 Dipole moment in unit cell = -0.0000 0.0000 -7.6635 D Electric field for dipole correction = 0.000000 -0.000000 0.002118 Ry/Bohr/e siesta: 14 -117982.3546 -117982.3309 -117982.4119 0.0111 -5.1043 Dipole moment in unit cell = -0.0000 0.0000 -7.6370 D Electric field for dipole correction = 0.000000 -0.000000 0.002111 Ry/Bohr/e siesta: 15 -117982.3544 -117982.3318 -117982.4133 0.0138 -5.1079 Dipole moment in unit cell = -0.0000 0.0000 -7.6361 D Electric field for dipole correction = 0.000000 -0.000000 0.002111 Ry/Bohr/e siesta: 16 -117982.3534 -117982.3341 -117982.4157 0.0238 -5.1095 Dipole moment in unit cell = -0.0000 0.0000 -7.6154 D Electric field for dipole correction = 0.000000 -0.000000 0.002105 Ry/Bohr/e siesta: 17 -117982.3525 -117982.3376 -117982.4192 0.0103 -5.1157 Dipole moment in unit cell = -0.0000 0.0000 -7.6408 D Electric field for dipole correction = 0.000000 -0.000000 0.002112 Ry/Bohr/e siesta: 18 -117982.3521 -117982.3390 -117982.4202 0.0105 -5.1134 Dipole moment in unit cell = -0.0000 0.0000 -7.6397 D Electric field for dipole correction = 0.000000 -0.000000 0.002112 Ry/Bohr/e siesta: 19 -117982.3521 -117982.3414 -117982.4224 0.0102 -5.1153 Dipole moment in unit cell = -0.0000 0.0000 -7.6430 D Electric field for dipole correction = 0.000000 -0.000000 0.002113 Ry/Bohr/e siesta: 20 -117982.3520 -117982.3415 -117982.4221 0.0084 -5.1148 Dipole moment in unit cell = -0.0000 0.0000 -7.6379 D Electric field for dipole correction = 0.000000 -0.000000 0.002111 Ry/Bohr/e siesta: 21 -117982.3517 -117982.3434 -117982.4240 0.0070 -5.1144 Dipole moment in unit cell = -0.0000 0.0000 -7.6383 D Electric field for dipole correction = 0.000000 -0.000000 0.002111 Ry/Bohr/e siesta: 22 -117982.3518 -117982.3438 -117982.4246 0.0050 -5.1143 Dipole moment in unit cell = -0.0000 0.0000 -7.6466 D Electric field for dipole correction = 0.000000 -0.000000 0.002114 Ry/Bohr/e siesta: 23 -117982.3520 -117982.3441 -117982.4249 0.0061 -5.1129 Dipole moment in unit cell = -0.0000 0.0000 -7.6405 D Electric field for dipole correction = 0.000000 -0.000000 0.002112 Ry/Bohr/e siesta: 24 -117982.3515 -117982.3458 -117982.4263 0.0019 -5.1124 Dipole moment in unit cell = -0.0000 0.0000 -7.6369 D Electric field for dipole correction = 0.000000 -0.000000 0.002111 Ry/Bohr/e siesta: 25 -117982.3515 -117982.3463 -117982.4271 0.0044 -5.1123 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: 26 -117982.3515 -117982.3464 -117982.4273 0.0032 -5.1121 Dipole moment in unit cell = -0.0000 0.0000 -7.6386 D Electric field for dipole correction = 0.000000 -0.000000 0.002111 Ry/Bohr/e siesta: 27 -117982.3515 -117982.3464 -117982.4274 0.0026 -5.1120 Dipole moment in unit cell = -0.0000 0.0000 -7.6372 D Electric field for dipole correction = 0.000000 -0.000000 0.002111 Ry/Bohr/e siesta: 28 -117982.3515 -117982.3475 -117982.4284 0.0017 -5.1122 Dipole moment in unit cell = -0.0000 0.0000 -7.6368 D Electric field for dipole correction = 0.000000 -0.000000 0.002111 Ry/Bohr/e siesta: 29 -117982.3515 -117982.3476 -117982.4285 0.0015 -5.1122 Dipole moment in unit cell = -0.0000 0.0000 -7.6365 D Electric field for dipole correction = 0.000000 -0.000000 0.002111 Ry/Bohr/e siesta: 30 -117982.3514 -117982.3487 -117982.4296 0.0013 -5.1121 Dipole moment in unit cell = -0.0000 0.0000 -7.6365 D Electric field for dipole correction = 0.000000 -0.000000 0.002111 Ry/Bohr/e siesta: 31 -117982.3514 -117982.3492 -117982.4302 0.0009 -5.1121 Dipole moment in unit cell = -0.0000 0.0000 -7.6358 D Electric field for dipole correction = 0.000000 -0.000000 0.002111 Ry/Bohr/e siesta: 32 -117982.3515 -117982.3496 -117982.4306 0.0008 -5.1121 Dipole moment in unit cell = -0.0000 0.0000 -7.6346 D Electric field for dipole correction = 0.000000 -0.000000 0.002110 Ry/Bohr/e siesta: 33 -117982.3515 -117982.3498 -117982.4307 0.0007 -5.1124 Dipole moment in unit cell = -0.0000 0.0000 -7.6347 D Electric field for dipole correction = 0.000000 -0.000000 0.002110 Ry/Bohr/e siesta: 34 -117982.3515 -117982.3499 -117982.4309 0.0007 -5.1125 Dipole moment in unit cell = -0.0000 0.0000 -7.6361 D Electric field for dipole correction = 0.000000 -0.000000 0.002111 Ry/Bohr/e siesta: 35 -117982.3515 -117982.3504 -117982.4313 0.0004 -5.1124 Dipole moment in unit cell = -0.0000 0.0000 -7.6368 D Electric field for dipole correction = 0.000000 -0.000000 0.002111 Ry/Bohr/e siesta: E_KS(eV) = -117982.3505 siesta: Atomic forces (eV/Ang): 1 -0.114951 -0.156650 -0.108951 2 0.251084 0.189808 -0.051188 3 -0.049815 -0.177981 -0.026004 4 0.169600 -0.230344 -0.157216 5 -0.036396 -0.148108 -0.021109 6 -0.085538 0.060901 0.007867 7 -0.217571 -0.259689 0.815043 8 0.014365 0.115623 0.021832 9 -0.067383 0.064078 -0.185343 10 -0.158713 0.093894 0.004899 11 -0.107273 -0.032920 0.005563 12 0.011771 -0.139648 -0.063749 13 -0.007472 -0.119244 -0.030291 14 0.004986 -0.007864 -0.028668 15 -0.018823 0.675690 -0.244776 16 -0.003322 -0.237523 0.048541 17 0.140081 -0.006165 0.189762 18 -0.088259 -0.129180 -0.011827 19 0.021184 0.032007 -0.002652 20 -0.079813 0.193219 -0.025159 21 -0.005298 0.184599 0.072589 22 -0.222716 -0.220556 -0.103801 23 -0.039850 -0.045076 0.081965 24 0.435507 -0.282713 -0.037250 25 0.056363 -0.110266 -0.015977 26 -0.000534 -0.033666 0.134882 27 -0.127567 0.009896 -0.018707 28 -0.050082 -0.022404 -0.024363 29 0.015652 -0.019226 0.090186 30 -0.053012 -0.061426 -0.048605 31 -0.077985 0.019568 -0.025775 32 -0.125154 -0.156469 -0.011829 33 0.010242 0.173092 0.098238 34 0.137144 0.055153 0.390888 35 0.016648 0.017293 -0.013829 36 0.276918 -0.068157 -0.112110 37 0.055923 0.113231 -0.091623 38 0.068318 -0.115631 0.043149 39 0.003825 -0.068725 -0.255148 40 0.102184 -0.063743 -0.075739 41 0.038700 0.068288 -0.029703 42 -0.089746 -0.079007 0.123886 43 0.074435 0.165887 -0.008872 44 0.179635 -0.085375 0.122626 45 -0.101011 0.027981 0.052578 46 -0.083126 -0.013177 0.010902 47 0.020235 -0.061126 0.015293 48 -0.360048 0.009375 0.024673 49 -0.043986 -0.031543 -0.451305 50 0.037893 -0.000274 0.253501 51 0.060166 0.150611 0.389999 52 -0.013469 -0.012855 0.338599 53 0.006570 0.086343 0.381650 54 -0.026073 -0.035085 0.188989 55 0.027829 0.101601 0.511072 56 -0.001838 -0.055542 0.450234 57 0.003019 0.122527 0.527355 58 0.154489 0.029235 0.187456 59 -0.021874 0.052678 0.500802 60 -0.179230 -0.142581 0.802489 61 -0.013733 0.042305 0.101652 62 -0.095180 0.053102 0.107591 63 0.005957 0.028995 0.118437 64 0.039571 0.047759 0.029916 65 0.016530 0.039296 0.093420 66 0.061095 -0.000179 -0.097763 67 0.044979 -0.107137 -0.083502 68 0.009617 0.040461 -0.022064 69 0.019592 -0.111699 -0.062914 70 0.002307 0.115983 -0.116915 71 -0.079182 -0.117586 -0.170410 72 -0.011109 -0.005680 -0.020048 73 0.006327 0.004849 -0.054137 74 0.022103 0.006245 0.007452 75 0.002323 0.003743 -0.055151 76 -0.004269 0.013768 -0.023371 77 -0.003328 0.002509 -0.056168 78 -0.013195 0.006376 -0.011928 79 -0.004692 0.015923 0.009830 80 -0.004416 -0.017266 0.012377 81 0.001583 0.025153 0.022420 82 -0.000566 -0.018457 0.019944 83 0.003432 0.017883 0.007850 84 0.006713 -0.009147 0.003301 85 -0.000453 0.022639 0.100714 86 0.004255 0.042755 0.067113 87 0.001649 0.031186 0.109138 88 0.002691 0.038292 0.087716 89 -0.003301 0.024565 0.109416 90 -0.009855 0.044708 0.099741 91 0.006083 -0.022112 -0.106679 92 0.002592 -0.007714 -0.104515 93 -0.005270 -0.027397 -0.113756 94 -0.006557 -0.010179 -0.103839 95 -0.001704 -0.022970 -0.106987 96 0.003426 -0.003841 -0.097942 97 -0.000831 0.024029 0.151197 98 -0.000759 0.019771 0.157597 99 -0.000159 0.026174 0.154849 100 -0.000338 0.020582 0.160156 101 0.001443 0.023718 0.151191 102 0.002531 0.018390 0.159097 103 0.003060 -0.015133 0.018785 104 0.003663 -0.019928 0.013375 105 -0.001078 -0.015715 0.013466 106 -0.001621 -0.020043 0.010364 107 -0.001761 -0.014452 0.016619 108 -0.001010 -0.018925 0.016611 109 0.000223 -0.170874 -0.166769 110 -0.000343 -0.169455 -0.170921 111 0.001378 -0.169518 -0.167743 112 0.001078 -0.168516 -0.171429 113 -0.002538 -0.169466 -0.168318 114 -0.001495 -0.168589 -0.172645 115 0.000193 0.067315 -0.204173 116 -0.001482 0.072114 -0.203935 117 -0.001884 0.066434 -0.201492 118 -0.001425 0.070751 -0.203484 119 0.001484 0.064742 -0.203567 120 0.001150 0.071310 -0.202636 121 -0.000177 0.067832 -0.342596 122 -0.000075 0.066086 -0.339154 123 0.000541 0.068933 -0.336581 124 0.000458 0.066802 -0.335687 125 -0.000435 0.067033 -0.350086 126 -0.000227 0.064914 -0.350338 127 -0.000065 -0.029935 -0.205402 128 0.000090 -0.030649 -0.207592 129 0.000120 -0.030711 -0.210293 130 -0.000049 -0.031051 -0.209836 131 -0.000060 -0.028831 -0.197065 132 -0.000119 -0.028927 -0.196031 133 0.078507 0.121297 -0.594365 ---------------------------------------- Tot -0.179161 -0.662714 -0.782958 ---------------------------------------- Max 0.815043 Res 0.143704 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.815043 constrained Stress-tensor-Voigt (kbar): -18.21 -17.39 -8.19 -0.18 -0.49 -0.15 (Free)E + p*V (eV/cell) -117934.1437 Target enthalpy (eV/cell) -117982.4314 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 1.852 -0.028 1.626 1.892 1.672 -0.076 -0.139 -0.079 0.006 0.006 0.004 0.006 0.006 2 6.736 1.846 -0.025 1.646 1.878 1.649 -0.077 -0.133 -0.076 0.006 0.006 0.004 0.006 0.007 3 6.757 1.852 -0.030 1.644 1.909 1.635 -0.068 -0.133 -0.081 0.007 0.006 0.004 0.005 0.007 4 6.758 1.798 -0.013 1.706 1.820 1.695 -0.087 -0.100 -0.085 0.008 0.005 0.003 0.004 0.005 5 6.731 1.852 -0.027 1.652 1.886 1.628 -0.075 -0.135 -0.076 0.006 0.006 0.003 0.006 0.006 6 6.767 1.850 -0.031 1.644 1.889 1.669 -0.080 -0.129 -0.074 0.007 0.005 0.004 0.006 0.007 7 6.794 1.870 -0.047 1.703 1.829 1.723 -0.100 -0.112 -0.103 0.007 0.006 0.005 0.005 0.009 8 6.750 1.851 -0.029 1.667 1.887 1.635 -0.082 -0.136 -0.073 0.007 0.006 0.004 0.006 0.006 9 6.758 1.790 -0.009 1.698 1.832 1.692 -0.084 -0.101 -0.084 0.003 0.004 0.003 0.005 0.009 10 6.747 1.848 -0.026 1.678 1.881 1.626 -0.079 -0.136 -0.074 0.007 0.006 0.004 0.006 0.007 11 6.739 1.850 -0.027 1.655 1.899 1.624 -0.076 -0.137 -0.076 0.006 0.006 0.003 0.006 0.007 12 6.789 1.795 -0.012 1.687 1.834 1.726 -0.078 -0.098 -0.090 0.008 0.005 0.004 0.005 0.005 25 6.807 1.861 -0.043 1.752 1.756 1.753 -0.101 -0.109 -0.097 0.007 0.008 0.006 0.008 0.006 26 6.800 1.861 -0.042 1.748 1.754 1.753 -0.100 -0.108 -0.100 0.006 0.007 0.005 0.008 0.007 27 6.806 1.874 -0.050 1.714 1.822 1.736 -0.105 -0.119 -0.099 0.009 0.006 0.006 0.006 0.006 28 6.800 1.859 -0.041 1.749 1.749 1.755 -0.097 -0.107 -0.101 0.006 0.007 0.006 0.008 0.007 29 6.805 1.859 -0.042 1.750 1.755 1.754 -0.101 -0.107 -0.097 0.006 0.008 0.006 0.008 0.007 30 6.790 1.857 -0.038 1.741 1.752 1.748 -0.097 -0.106 -0.099 0.006 0.007 0.005 0.007 0.006 31 6.799 1.860 -0.041 1.754 1.750 1.749 -0.100 -0.108 -0.099 0.006 0.008 0.005 0.007 0.007 32 6.795 1.858 -0.040 1.753 1.759 1.736 -0.100 -0.106 -0.096 0.007 0.007 0.005 0.007 0.006 33 6.797 1.860 -0.041 1.749 1.759 1.740 -0.097 -0.108 -0.098 0.006 0.008 0.005 0.007 0.006 34 6.747 1.857 -0.037 1.760 1.683 1.737 -0.100 -0.079 -0.103 0.006 0.005 0.006 0.005 0.007 35 6.803 1.860 -0.042 1.752 1.760 1.749 -0.100 -0.109 -0.100 0.006 0.008 0.005 0.008 0.006 36 6.807 1.866 -0.046 1.733 1.833 1.714 -0.104 -0.120 -0.101 0.007 0.006 0.006 0.006 0.008 49 6.835 1.856 -0.045 1.777 1.758 1.772 -0.108 -0.103 -0.108 0.007 0.008 0.006 0.008 0.007 50 6.820 1.855 -0.042 1.769 1.753 1.764 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.820 1.855 -0.042 1.765 1.752 1.768 -0.104 -0.103 -0.105 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 6.819 1.855 -0.042 1.766 1.754 1.764 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.007 54 6.821 1.855 -0.042 1.769 1.754 1.765 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.813 1.855 -0.041 1.756 1.758 1.761 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.817 1.855 -0.042 1.759 1.763 1.761 -0.103 -0.109 -0.102 0.007 0.008 0.006 0.008 0.007 57 6.812 1.855 -0.041 1.758 1.758 1.759 -0.102 -0.108 -0.102 0.006 0.008 0.006 0.008 0.007 58 6.824 1.856 -0.044 1.769 1.753 1.770 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.813 1.856 -0.041 1.758 1.758 1.760 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 60 6.808 1.856 -0.041 1.760 1.750 1.758 -0.102 -0.106 -0.101 0.007 0.007 0.006 0.007 0.007 73 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 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 1.770 1.765 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 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 77 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 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 1.748 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 -0.041 1.766 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 1.748 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 1.766 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 1.767 -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 1.773 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 1.736 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 11.146 0.350 0.228 1.965 1.979 1.967 1.979 1.958 0.010 0.007 0.009 0.007 0.009 0.229 0.226 0.224 14 11.134 0.310 0.255 1.961 1.970 1.962 1.971 1.955 0.010 0.009 0.011 0.010 0.010 0.228 0.239 0.234 15 11.168 0.430 0.222 1.968 1.982 1.968 1.990 1.961 0.011 0.007 0.004 0.002 0.009 0.232 0.179 0.202 16 11.127 0.323 0.245 1.956 1.980 1.965 1.974 1.964 0.010 0.007 0.010 0.009 0.010 0.214 0.229 0.231 17 11.141 0.337 0.236 1.966 1.976 1.968 1.978 1.960 0.010 0.008 0.010 0.007 0.009 0.225 0.228 0.221 18 11.110 0.294 0.261 1.951 1.976 1.964 1.973 1.961 0.010 0.009 0.011 0.009 0.010 0.221 0.232 0.228 19 11.135 0.327 0.245 1.950 1.974 1.961 1.974 1.958 0.011 0.009 0.011 0.009 0.011 0.231 0.232 0.231 20 11.134 0.310 0.252 1.971 1.973 1.972 1.977 1.954 0.008 0.008 0.010 0.007 0.009 0.226 0.234 0.221 21 11.143 0.329 0.245 1.948 1.974 1.967 1.974 1.964 0.010 0.009 0.011 0.008 0.010 0.234 0.234 0.225 22 11.110 0.046 0.425 1.976 1.977 1.982 1.973 1.978 0.006 0.006 0.004 0.005 0.006 0.248 0.240 0.239 23 11.141 0.325 0.245 1.954 1.972 1.967 1.972 1.964 0.010 0.009 0.011 0.009 0.010 0.232 0.236 0.227 24 11.162 0.430 0.220 1.966 1.987 1.968 1.984 1.966 0.010 0.004 0.003 0.005 0.011 0.211 0.173 0.224 37 11.199 0.309 0.271 1.976 1.980 1.970 1.976 1.974 0.005 0.005 0.006 0.005 0.006 0.236 0.239 0.242 38 11.176 0.358 0.224 1.973 1.978 1.972 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.232 0.224 0.229 39 11.200 0.348 0.242 1.975 1.980 1.973 1.977 1.977 0.005 0.005 0.007 0.005 0.005 0.226 0.231 0.243 40 11.186 0.363 0.223 1.973 1.978 1.972 1.979 1.975 0.006 0.006 0.007 0.005 0.006 0.236 0.226 0.231 41 11.189 0.359 0.226 1.975 1.977 1.974 1.979 1.974 0.006 0.006 0.007 0.005 0.006 0.232 0.227 0.236 42 11.175 0.357 0.224 1.974 1.979 1.972 1.978 1.974 0.006 0.005 0.008 0.005 0.006 0.231 0.224 0.231 43 11.186 0.368 0.220 1.974 1.978 1.974 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.231 0.223 0.234 44 11.183 0.365 0.218 1.975 1.979 1.974 1.979 1.971 0.006 0.005 0.008 0.006 0.007 0.231 0.229 0.230 45 11.188 0.375 0.216 1.974 1.979 1.974 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.230 0.223 0.234 46 11.203 0.395 0.208 1.978 1.979 1.974 1.978 1.974 0.006 0.006 0.008 0.006 0.006 0.236 0.224 0.226 47 11.192 0.375 0.215 1.973 1.979 1.974 1.979 1.976 0.006 0.006 0.008 0.006 0.006 0.226 0.229 0.235 48 11.201 0.355 0.239 1.978 1.977 1.972 1.980 1.975 0.006 0.006 0.007 0.005 0.005 0.240 0.231 0.227 61 11.170 0.330 0.237 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 62 11.160 0.322 0.240 1.976 1.979 1.973 1.980 1.975 0.005 0.005 0.007 0.005 0.006 0.229 0.226 0.232 63 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 0.228 0.233 64 11.172 0.331 0.237 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.230 0.234 65 11.171 0.331 0.237 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.229 0.233 66 11.177 0.331 0.238 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 67 11.173 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.228 68 11.172 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 69 11.169 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.232 0.227 0.228 70 11.173 0.340 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.230 0.231 71 11.176 0.339 0.234 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 11.171 0.341 0.231 1.976 1.980 1.974 1.979 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 0.233 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 0.321 0.244 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 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 0.231 91 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 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 1.975 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 0.201 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 2.130 0.500 0.032 0.171 0.293 0.160 0.124 0.054 0.139 0.155 0.119 0.086 0.135 0.162 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1531 MB siesta: ============================== Begin CG move = 88 ============================== outcoor: Atomic coordinates (fractional): 0.48795763 0.42054227 0.37817269 1 1 O 0.47852960 0.91920387 0.37414998 1 2 O 0.98631307 0.15042520 0.38203892 1 3 O 0.98927636 0.65707466 0.37834898 1 4 O 0.65666281 0.17162938 0.37550720 1 5 O 0.63529152 0.67934600 0.38266002 1 6 O 0.82841777 0.42732066 0.37507720 1 7 O 0.81735645 0.91044519 0.37584543 1 8 O 0.14724260 0.42904822 0.37928254 1 9 O 0.15348445 0.91039080 0.37705974 1 10 O 0.31942837 0.17355785 0.37607741 1 11 O 0.30398360 0.66414465 0.37840737 1 12 O 0.65244226 0.33824915 0.36702891 2 13 Zn 0.64797244 0.83716428 0.36577057 2 14 Zn 0.99233645 0.31202340 0.38382344 2 15 Zn 0.98595953 0.83382251 0.36695581 2 16 Zn 0.31709254 0.34095975 0.36716683 2 17 Zn 0.31831697 0.83086643 0.36679477 2 18 Zn 0.48595920 0.08828003 0.36582897 2 19 Zn 0.48502537 0.58550418 0.36766649 2 20 Zn 0.15741215 0.07761593 0.36755459 2 21 Zn -0.04626594 0.49443614 0.34653908 2 22 Zn 0.81877052 0.07951610 0.36610111 2 23 Zn 0.79614836 0.59810368 0.38653100 2 24 Zn 0.64560402 0.33535192 0.32360746 1 25 O 0.65223497 0.83204975 0.32251494 1 26 O 0.98500357 0.34081830 0.32299734 1 27 O 0.98626606 0.83777866 0.32381766 1 28 O 0.31892879 0.33377006 0.32355591 1 29 O 0.31413203 0.83124223 0.32308945 1 30 O 0.48506437 0.08096250 0.32234106 1 31 O 0.48107233 0.58773131 0.32393464 1 32 O 0.14989468 0.08627847 0.32349327 1 33 O 0.13829902 0.57873734 0.32966866 1 34 O 0.81892956 0.08814554 0.32311446 1 35 O 0.82194027 0.58191997 0.32039228 1 36 O 0.80580718 0.41041992 0.30700461 2 37 Zn 0.81717932 0.92088730 0.30944369 2 38 Zn 0.15569823 0.41264469 0.30975256 2 39 Zn 0.15023843 0.92175912 0.30984202 2 40 Zn 0.48212163 0.42050000 0.30979327 2 41 Zn 0.48392373 0.91327889 0.30936091 2 42 Zn 0.64914224 0.16747593 0.30901015 2 43 Zn 0.64922330 0.66480121 0.30895950 2 44 Zn 0.31861533 0.16652813 0.30923937 2 45 Zn 0.30993779 0.66420555 0.30933221 2 46 Zn 0.98467034 0.17299154 0.30940054 2 47 Zn 0.98972172 0.67447398 0.30780407 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 0.15554143 0.58604524 0.37209050 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: 89 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = -0.0000 0.0000 -7.6065 D Electric field for dipole correction = 0.000000 -0.000000 0.002102 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117982.3564 -117982.3633 -117982.4443 0.1940 -5.0952 Dipole moment in unit cell = -0.0000 0.0000 -5.4221 D Electric field for dipole correction = 0.000000 -0.000000 0.001499 Ry/Bohr/e siesta: 2 -117985.7708 -117981.7513 -117981.8280 1.1341 -4.8556 Dipole moment in unit cell = -0.0000 0.0000 -7.3278 D Electric field for dipole correction = 0.000000 -0.000000 0.002025 Ry/Bohr/e siesta: 3 -117982.3886 -117982.3522 -117982.4388 0.1372 -5.1084 Dipole moment in unit cell = -0.0000 0.0000 -7.4713 D Electric field for dipole correction = 0.000000 -0.000000 0.002065 Ry/Bohr/e siesta: 4 -117982.3351 -117982.3592 -117982.4540 0.0744 -5.1109 Dipole moment in unit cell = -0.0000 0.0000 -7.4449 D Electric field for dipole correction = 0.000000 -0.000000 0.002058 Ry/Bohr/e siesta: 5 -117982.3399 -117982.3575 -117982.4446 0.0835 -5.1114 Dipole moment in unit cell = -0.0000 0.0000 -7.5162 D Electric field for dipole correction = 0.000000 -0.000000 0.002077 Ry/Bohr/e siesta: 6 -117982.3195 -117982.3537 -117982.4425 0.0678 -5.1120 Dipole moment in unit cell = -0.0000 0.0000 -7.6662 D Electric field for dipole correction = 0.000000 -0.000000 0.002119 Ry/Bohr/e siesta: 7 -117982.3110 -117982.3296 -117982.4140 0.0409 -5.1075 Dipole moment in unit cell = -0.0000 0.0000 -7.6866 D Electric field for dipole correction = 0.000000 -0.000000 0.002125 Ry/Bohr/e siesta: 8 -117982.3179 -117982.3104 -117982.3871 0.0589 -5.1093 Dipole moment in unit cell = -0.0000 0.0000 -7.6354 D Electric field for dipole correction = 0.000000 -0.000000 0.002110 Ry/Bohr/e siesta: 9 -117982.3239 -117982.3019 -117982.3781 0.0815 -5.1104 Dipole moment in unit cell = -0.0000 0.0000 -7.6617 D Electric field for dipole correction = 0.000000 -0.000000 0.002118 Ry/Bohr/e siesta: 10 -117982.3113 -117982.2975 -117982.3782 0.0335 -5.1131 Dipole moment in unit cell = -0.0000 0.0000 -7.6139 D Electric field for dipole correction = 0.000000 -0.000000 0.002105 Ry/Bohr/e siesta: 11 -117982.3061 -117982.2952 -117982.3738 0.0179 -5.1152 Dipole moment in unit cell = -0.0000 0.0000 -7.6052 D Electric field for dipole correction = 0.000000 -0.000000 0.002102 Ry/Bohr/e siesta: 12 -117982.3033 -117982.2923 -117982.3740 0.0110 -5.1134 Dipole moment in unit cell = -0.0000 0.0000 -7.6481 D Electric field for dipole correction = 0.000000 -0.000000 0.002114 Ry/Bohr/e siesta: 13 -117982.3027 -117982.2915 -117982.3743 0.0086 -5.1083 Dipole moment in unit cell = -0.0000 0.0000 -7.6586 D Electric field for dipole correction = 0.000000 -0.000000 0.002117 Ry/Bohr/e siesta: 14 -117982.3027 -117982.2907 -117982.3722 0.0192 -5.1083 Dipole moment in unit cell = -0.0000 0.0000 -7.6224 D Electric field for dipole correction = 0.000000 -0.000000 0.002107 Ry/Bohr/e siesta: 15 -117982.3012 -117982.2907 -117982.3714 0.0149 -5.1124 Dipole moment in unit cell = -0.0000 0.0000 -7.6176 D Electric field for dipole correction = 0.000000 -0.000000 0.002106 Ry/Bohr/e siesta: 16 -117982.3006 -117982.2910 -117982.3721 0.0204 -5.1144 Dipole moment in unit cell = -0.0000 0.0000 -7.6294 D Electric field for dipole correction = 0.000000 -0.000000 0.002109 Ry/Bohr/e siesta: 17 -117982.3003 -117982.2916 -117982.3725 0.0063 -5.1136 Dipole moment in unit cell = -0.0000 0.0000 -7.6252 D Electric field for dipole correction = 0.000000 -0.000000 0.002108 Ry/Bohr/e siesta: 18 -117982.3005 -117982.2924 -117982.3726 0.0158 -5.1142 Dipole moment in unit cell = -0.0000 0.0000 -7.6238 D Electric field for dipole correction = 0.000000 -0.000000 0.002107 Ry/Bohr/e siesta: 19 -117982.3002 -117982.2935 -117982.3736 0.0051 -5.1133 Dipole moment in unit cell = -0.0000 0.0000 -7.6251 D Electric field for dipole correction = 0.000000 -0.000000 0.002108 Ry/Bohr/e siesta: 20 -117982.3003 -117982.2926 -117982.3728 0.0062 -5.1133 Dipole moment in unit cell = -0.0000 0.0000 -7.6315 D Electric field for dipole correction = 0.000000 -0.000000 0.002109 Ry/Bohr/e siesta: 21 -117982.3002 -117982.2930 -117982.3731 0.0032 -5.1119 Dipole moment in unit cell = -0.0000 0.0000 -7.6318 D Electric field for dipole correction = 0.000000 -0.000000 0.002109 Ry/Bohr/e siesta: 22 -117982.2998 -117982.2944 -117982.3744 0.0036 -5.1103 Dipole moment in unit cell = -0.0000 0.0000 -7.6319 D Electric field for dipole correction = 0.000000 -0.000000 0.002109 Ry/Bohr/e siesta: 23 -117982.2997 -117982.2945 -117982.3747 0.0028 -5.1102 Dipole moment in unit cell = -0.0000 0.0000 -7.6292 D Electric field for dipole correction = 0.000000 -0.000000 0.002109 Ry/Bohr/e siesta: 24 -117982.2997 -117982.2954 -117982.3757 0.0027 -5.1105 Dipole moment in unit cell = -0.0000 0.0000 -7.6292 D Electric field for dipole correction = 0.000000 -0.000000 0.002109 Ry/Bohr/e siesta: 25 -117982.2996 -117982.2958 -117982.3762 0.0014 -5.1105 Dipole moment in unit cell = -0.0000 0.0000 -7.6298 D Electric field for dipole correction = 0.000000 -0.000000 0.002109 Ry/Bohr/e siesta: 26 -117982.2998 -117982.2970 -117982.3774 0.0021 -5.1107 Dipole moment in unit cell = -0.0000 0.0000 -7.6298 D Electric field for dipole correction = 0.000000 -0.000000 0.002109 Ry/Bohr/e siesta: 27 -117982.2998 -117982.2973 -117982.3775 0.0011 -5.1107 Dipole moment in unit cell = -0.0000 0.0000 -7.6282 D Electric field for dipole correction = 0.000000 -0.000000 0.002108 Ry/Bohr/e siesta: 28 -117982.2998 -117982.2977 -117982.3779 0.0008 -5.1110 Dipole moment in unit cell = -0.0000 0.0000 -7.6281 D Electric field for dipole correction = 0.000000 -0.000000 0.002108 Ry/Bohr/e siesta: 29 -117982.2998 -117982.2978 -117982.3781 0.0008 -5.1110 Dipole moment in unit cell = -0.0000 0.0000 -7.6302 D Electric field for dipole correction = 0.000000 -0.000000 0.002109 Ry/Bohr/e siesta: 30 -117982.2998 -117982.2984 -117982.3787 0.0005 -5.1108 Dipole moment in unit cell = -0.0000 0.0000 -7.6308 D Electric field for dipole correction = 0.000000 -0.000000 0.002109 Ry/Bohr/e siesta: 31 -117982.2998 -117982.2985 -117982.3787 0.0004 -5.1107 Dipole moment in unit cell = -0.0000 0.0000 -7.6310 D Electric field for dipole correction = 0.000000 -0.000000 0.002109 Ry/Bohr/e siesta: E_KS(eV) = -117982.2987 siesta: Atomic forces (eV/Ang): 1 -0.201963 -0.093170 -0.073852 2 0.532866 0.399480 0.044142 3 0.064700 -0.690704 -0.114515 4 0.211871 -0.601218 -0.244655 5 -0.150386 -0.343865 0.020810 6 -0.573697 0.240691 -0.057625 7 0.285566 -0.190741 0.857823 8 -0.002787 0.407982 0.057627 9 -0.420796 0.280095 -0.161905 10 -0.225406 0.480559 0.063075 11 -0.246352 -0.250490 -0.077535 12 0.572265 -0.288347 -0.140108 13 -0.023701 0.068252 -0.032289 14 -0.034850 0.002095 -0.121760 15 -0.013745 1.286486 -0.061966 16 -0.066737 -0.476764 0.053651 17 0.350787 -0.119774 0.153044 18 -0.227978 -0.560430 -0.094311 19 -0.008611 0.032963 0.053551 20 -0.562231 0.449807 0.070972 21 0.050847 0.312556 0.113303 22 -0.567395 0.047847 0.102983 23 -0.023843 -0.140358 0.121007 24 1.286432 -0.606204 -0.131037 25 0.072150 -0.218305 0.021500 26 0.039451 -0.110638 0.129960 27 -0.497071 0.151411 0.071722 28 -0.261219 -0.352714 -0.155685 29 0.056810 -0.012997 0.186565 30 0.037670 -0.292552 -0.091142 31 -0.084801 0.130787 -0.033639 32 -0.183738 0.010089 -0.002207 33 -0.006863 0.330358 0.110277 34 0.288913 0.079028 0.052575 35 -0.003723 -0.034059 -0.100647 36 0.315057 -0.059216 -0.165836 37 0.121490 0.093706 0.414673 38 0.141222 -0.065965 0.135000 39 0.093056 0.049973 -0.575197 40 0.255881 -0.164781 -0.199244 41 0.133715 0.107262 -0.129420 42 -0.152848 -0.128090 0.133908 43 0.174285 0.217025 0.088689 44 0.349620 -0.109222 0.090292 45 -0.107055 0.005561 -0.010266 46 0.037549 -0.001341 0.176012 47 0.052338 -0.250594 0.011727 48 -0.404401 0.136017 0.054129 49 -0.012286 -0.038473 -0.815352 50 0.033930 0.007216 0.258748 51 0.055435 0.198266 0.533097 52 -0.021216 -0.010349 0.337588 53 0.006344 0.087022 0.385865 54 -0.016598 -0.038111 0.163236 55 0.035221 0.082610 0.493566 56 -0.017350 -0.048431 0.460234 57 -0.007436 0.119146 0.526023 58 0.219315 0.021861 0.295026 59 -0.020221 0.057253 0.526980 60 -0.222131 -0.151629 0.855575 61 -0.002469 0.042582 0.085722 62 -0.111431 0.074990 0.129990 63 -0.015740 0.028416 0.109978 64 0.070523 0.018921 0.035059 65 0.026539 0.032918 0.096210 66 0.049051 -0.028273 -0.152773 67 0.055201 -0.105078 -0.076034 68 -0.001338 0.080766 -0.022703 69 0.041459 -0.119516 -0.075168 70 0.016010 0.126027 -0.111326 71 -0.115841 -0.115044 -0.178898 72 -0.016017 -0.019781 -0.025410 73 0.005706 0.004956 -0.049650 74 0.025459 0.005102 0.017382 75 0.003905 0.003306 -0.054133 76 -0.009266 0.018001 -0.019197 77 -0.004579 0.002733 -0.058872 78 -0.011157 0.009213 -0.006193 79 -0.007411 0.017193 0.005796 80 -0.003712 -0.022568 0.019675 81 -0.000436 0.026619 0.028311 82 -0.003025 -0.021362 0.024215 83 0.007483 0.017070 0.012347 84 0.008042 -0.008122 0.003233 85 0.001260 0.020824 0.099410 86 0.005377 0.043883 0.062721 87 0.001366 0.032186 0.110643 88 0.003346 0.037719 0.079565 89 -0.004558 0.023583 0.106425 90 -0.011469 0.047228 0.099901 91 0.009237 -0.024061 -0.107953 92 0.001999 -0.005164 -0.104700 93 -0.005547 -0.029162 -0.118313 94 -0.008031 -0.010292 -0.106199 95 -0.004428 -0.024439 -0.106124 96 0.005595 -0.002492 -0.099057 97 -0.000703 0.023682 0.150695 98 -0.000921 0.020052 0.158527 99 -0.000475 0.026357 0.155462 100 -0.000497 0.020443 0.161690 101 0.001765 0.023807 0.151703 102 0.002936 0.017897 0.160332 103 0.003111 -0.014895 0.020205 104 0.003925 -0.020104 0.013870 105 -0.000581 -0.015447 0.013921 106 -0.001796 -0.020508 0.010893 107 -0.002300 -0.014139 0.016983 108 -0.001009 -0.019600 0.017695 109 -0.000093 -0.170479 -0.166611 110 -0.000566 -0.169642 -0.171290 111 0.001700 -0.168918 -0.167540 112 0.001305 -0.168750 -0.171922 113 -0.002625 -0.169193 -0.168427 114 -0.001565 -0.168416 -0.173397 115 0.000563 0.067162 -0.204413 116 -0.001563 0.072244 -0.204188 117 -0.002231 0.066183 -0.201632 118 -0.001502 0.070917 -0.203430 119 0.001420 0.064485 -0.203161 120 0.001262 0.071255 -0.202870 121 -0.000094 0.067852 -0.342692 122 -0.000008 0.066023 -0.339051 123 0.000557 0.068995 -0.336566 124 0.000474 0.066710 -0.335550 125 -0.000516 0.066998 -0.350166 126 -0.000271 0.064900 -0.350265 127 -0.000063 -0.029919 -0.205426 128 0.000120 -0.030672 -0.207582 129 0.000129 -0.030672 -0.210297 130 -0.000059 -0.031066 -0.209824 131 -0.000066 -0.028826 -0.197080 132 -0.000138 -0.028931 -0.196025 133 -0.312918 0.239792 -0.221516 ---------------------------------------- Tot 0.193161 -0.491670 -0.420305 ---------------------------------------- Max 1.286486 Res 0.211211 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.286486 constrained Stress-tensor-Voigt (kbar): -18.30 -17.26 -8.27 -0.38 -0.52 -0.19 (Free)E + p*V (eV/cell) -117934.0384 Target enthalpy (eV/cell) -117982.3789 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 1.852 -0.028 1.625 1.897 1.672 -0.075 -0.139 -0.080 0.007 0.006 0.004 0.006 0.006 2 6.742 1.845 -0.026 1.647 1.886 1.648 -0.078 -0.134 -0.076 0.006 0.006 0.003 0.006 0.007 3 6.760 1.851 -0.030 1.642 1.905 1.643 -0.066 -0.131 -0.083 0.007 0.006 0.004 0.005 0.007 4 6.741 1.796 -0.010 1.688 1.819 1.688 -0.083 -0.100 -0.082 0.007 0.005 0.003 0.003 0.005 5 6.734 1.852 -0.027 1.652 1.887 1.629 -0.075 -0.136 -0.077 0.006 0.006 0.003 0.006 0.007 6 6.773 1.849 -0.031 1.647 1.884 1.677 -0.080 -0.128 -0.075 0.007 0.005 0.004 0.006 0.007 7 6.784 1.870 -0.045 1.704 1.817 1.716 -0.100 -0.109 -0.100 0.007 0.006 0.005 0.005 0.008 8 6.750 1.851 -0.029 1.667 1.885 1.637 -0.083 -0.136 -0.072 0.007 0.006 0.004 0.006 0.006 9 6.752 1.791 -0.009 1.696 1.834 1.682 -0.082 -0.102 -0.082 0.003 0.004 0.003 0.005 0.008 10 6.748 1.847 -0.026 1.678 1.880 1.628 -0.080 -0.136 -0.074 0.007 0.006 0.004 0.006 0.007 11 6.734 1.850 -0.026 1.653 1.895 1.623 -0.075 -0.136 -0.077 0.006 0.006 0.003 0.006 0.007 12 6.782 1.793 -0.011 1.676 1.836 1.727 -0.076 -0.098 -0.090 0.007 0.005 0.004 0.005 0.004 25 6.805 1.860 -0.042 1.753 1.756 1.750 -0.101 -0.109 -0.096 0.006 0.008 0.006 0.008 0.006 26 6.800 1.861 -0.042 1.748 1.754 1.753 -0.100 -0.108 -0.100 0.006 0.007 0.005 0.008 0.007 27 6.810 1.871 -0.049 1.714 1.828 1.737 -0.104 -0.121 -0.099 0.009 0.006 0.006 0.006 0.006 28 6.797 1.859 -0.040 1.748 1.747 1.753 -0.097 -0.106 -0.100 0.006 0.007 0.006 0.008 0.007 29 6.808 1.859 -0.042 1.749 1.762 1.753 -0.101 -0.109 -0.097 0.007 0.008 0.006 0.008 0.007 30 6.789 1.857 -0.038 1.738 1.754 1.747 -0.097 -0.106 -0.099 0.006 0.007 0.005 0.008 0.006 31 6.801 1.860 -0.042 1.755 1.752 1.750 -0.101 -0.108 -0.099 0.006 0.008 0.005 0.008 0.007 32 6.795 1.858 -0.040 1.753 1.760 1.733 -0.100 -0.107 -0.096 0.007 0.007 0.005 0.007 0.006 33 6.797 1.860 -0.041 1.751 1.756 1.742 -0.097 -0.108 -0.099 0.006 0.008 0.005 0.007 0.006 34 6.755 1.844 -0.034 1.769 1.686 1.750 -0.102 -0.083 -0.106 0.006 0.005 0.007 0.005 0.007 35 6.802 1.860 -0.042 1.755 1.756 1.748 -0.100 -0.108 -0.100 0.006 0.008 0.005 0.008 0.006 36 6.804 1.864 -0.045 1.729 1.837 1.711 -0.103 -0.120 -0.101 0.007 0.006 0.006 0.006 0.008 49 6.841 1.857 -0.046 1.782 1.758 1.776 -0.110 -0.102 -0.109 0.007 0.008 0.006 0.008 0.007 50 6.821 1.855 -0.042 1.769 1.752 1.765 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.816 1.855 -0.042 1.762 1.750 1.767 -0.103 -0.103 -0.104 0.007 0.007 0.006 0.008 0.007 52 6.817 1.855 -0.041 1.767 1.753 1.761 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.818 1.855 -0.042 1.765 1.755 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 54 6.822 1.855 -0.042 1.769 1.754 1.765 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.814 1.855 -0.041 1.757 1.758 1.762 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.817 1.855 -0.041 1.758 1.763 1.760 -0.103 -0.109 -0.102 0.007 0.008 0.006 0.008 0.007 57 6.813 1.855 -0.041 1.758 1.758 1.759 -0.102 -0.108 -0.102 0.006 0.008 0.006 0.008 0.007 58 6.822 1.856 -0.043 1.769 1.750 1.769 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.813 1.855 -0.041 1.758 1.758 1.759 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 60 6.808 1.856 -0.041 1.763 1.745 1.759 -0.102 -0.105 -0.101 0.007 0.007 0.006 0.007 0.007 73 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 74 6.830 1.855 -0.043 1.771 1.763 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 1.770 1.765 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 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 77 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 78 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 79 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 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 6.817 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 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 -0.041 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 -0.042 1.765 1.748 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 1.773 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 1.736 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 11.141 0.341 0.232 1.963 1.978 1.966 1.979 1.956 0.010 0.008 0.009 0.007 0.010 0.230 0.228 0.225 14 11.130 0.308 0.255 1.961 1.971 1.962 1.971 1.954 0.010 0.009 0.011 0.010 0.010 0.227 0.239 0.233 15 11.169 0.435 0.221 1.968 1.982 1.968 1.990 1.960 0.012 0.007 0.004 0.003 0.009 0.232 0.177 0.201 16 11.120 0.315 0.249 1.955 1.979 1.963 1.974 1.961 0.010 0.008 0.010 0.009 0.010 0.217 0.230 0.229 17 11.138 0.331 0.240 1.965 1.976 1.969 1.978 1.959 0.010 0.008 0.010 0.007 0.009 0.225 0.228 0.223 18 11.101 0.284 0.268 1.949 1.976 1.962 1.973 1.958 0.011 0.009 0.011 0.009 0.011 0.223 0.233 0.227 19 11.137 0.330 0.243 1.951 1.975 1.962 1.974 1.958 0.011 0.009 0.011 0.009 0.011 0.230 0.231 0.231 20 11.140 0.321 0.247 1.971 1.973 1.972 1.977 1.955 0.009 0.008 0.010 0.007 0.009 0.226 0.233 0.221 21 11.150 0.341 0.238 1.951 1.974 1.968 1.975 1.965 0.010 0.009 0.011 0.008 0.010 0.233 0.233 0.224 22 11.124 0.078 0.409 1.976 1.977 1.982 1.972 1.978 0.006 0.006 0.004 0.005 0.007 0.247 0.242 0.236 23 11.140 0.326 0.243 1.954 1.972 1.967 1.973 1.965 0.010 0.009 0.011 0.009 0.010 0.231 0.235 0.227 24 11.154 0.429 0.219 1.965 1.986 1.968 1.983 1.966 0.010 0.004 0.003 0.006 0.011 0.211 0.170 0.225 37 11.194 0.300 0.275 1.976 1.980 1.969 1.976 1.974 0.005 0.005 0.006 0.005 0.006 0.237 0.239 0.241 38 11.179 0.363 0.222 1.973 1.979 1.972 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.232 0.224 0.230 39 11.196 0.344 0.246 1.974 1.980 1.973 1.977 1.977 0.005 0.005 0.007 0.006 0.005 0.223 0.231 0.245 40 11.180 0.352 0.229 1.972 1.978 1.972 1.979 1.975 0.006 0.006 0.007 0.005 0.006 0.236 0.226 0.232 41 11.186 0.355 0.228 1.975 1.978 1.974 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.232 0.227 0.236 42 11.172 0.352 0.226 1.974 1.979 1.972 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.231 0.224 0.231 43 11.189 0.372 0.219 1.974 1.979 1.974 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.232 0.223 0.234 44 11.187 0.374 0.213 1.975 1.979 1.974 1.979 1.971 0.007 0.005 0.008 0.006 0.007 0.231 0.228 0.229 45 11.188 0.376 0.216 1.974 1.979 1.974 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.230 0.223 0.233 46 11.211 0.410 0.202 1.978 1.979 1.973 1.978 1.974 0.006 0.006 0.009 0.006 0.006 0.236 0.224 0.224 47 11.191 0.373 0.216 1.973 1.979 1.974 1.979 1.975 0.006 0.006 0.008 0.006 0.006 0.227 0.229 0.235 48 11.205 0.367 0.232 1.978 1.977 1.972 1.980 1.975 0.006 0.006 0.008 0.006 0.005 0.239 0.230 0.225 61 11.170 0.330 0.237 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 62 11.157 0.321 0.241 1.976 1.979 1.973 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.228 0.225 0.232 63 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 0.228 0.233 64 11.172 0.331 0.237 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.230 0.233 65 11.171 0.332 0.237 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.229 0.233 66 11.180 0.332 0.238 1.976 1.980 1.972 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.234 0.233 67 11.174 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 0.229 0.228 68 11.171 0.343 0.230 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.228 0.230 69 11.169 0.340 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.232 0.227 0.227 70 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 0.230 0.229 0.231 71 11.175 0.337 0.235 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.006 0.005 0.006 0.232 0.231 0.229 72 11.172 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.227 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 0.321 0.244 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 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.321 0.244 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 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 0.231 91 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 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 0.371 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 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 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 0.201 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 2.154 0.500 0.032 0.174 0.289 0.163 0.125 0.057 0.142 0.154 0.123 0.095 0.137 0.165 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1536 MB siesta: ============================== Begin CG move = 89 ============================== outcoor: Atomic coordinates (fractional): 0.48701859 0.42113784 0.37828935 1 1 O 0.47937597 0.91958433 0.37433969 1 2 O 0.98696012 0.14952027 0.38173645 1 3 O 0.98976989 0.65676889 0.37830242 1 4 O 0.65575910 0.17149466 0.37562976 1 5 O 0.63426984 0.67943555 0.38256139 1 6 O 0.83139255 0.42745912 0.37477198 1 7 O 0.81712452 0.91190140 0.37594921 1 8 O 0.14518850 0.43011117 0.37917148 1 9 O 0.15366284 0.91155638 0.37727150 1 10 O 0.31875054 0.17271373 0.37591199 1 11 O 0.30607880 0.66315425 0.37890391 1 12 O 0.65248139 0.33913180 0.36725125 2 13 Zn 0.64826511 0.83723239 0.36565043 2 14 Zn 0.99185345 0.31259042 0.38297455 2 15 Zn 0.98576968 0.83483943 0.36693269 2 16 Zn 0.31762507 0.34009193 0.36696641 2 17 Zn 0.31810308 0.82973891 0.36686864 2 18 Zn 0.48574215 0.08816432 0.36587021 2 19 Zn 0.48343871 0.58629045 0.36770741 2 20 Zn 0.15781930 0.07783391 0.36746507 2 21 Zn -0.04424424 0.49660976 0.34652015 2 22 Zn 0.81843007 0.07982546 0.36606335 2 23 Zn 0.79737349 0.59784986 0.38550127 2 24 Zn 0.64553204 0.33546867 0.32384693 1 25 O 0.65258392 0.83179755 0.32245593 1 26 O 0.98402029 0.34154699 0.32330460 1 27 O 0.98518488 0.83689994 0.32373488 1 28 O 0.31935056 0.33345333 0.32358224 1 29 O 0.31502640 0.83016570 0.32321179 1 30 O 0.48558314 0.08152800 0.32230678 1 31 O 0.48194651 0.58836655 0.32400566 1 32 O 0.14980706 0.08626367 0.32336628 1 33 O 0.13928285 0.57957343 0.32844449 1 34 O 0.81872770 0.08812468 0.32293160 1 35 O 0.82104519 0.58261339 0.32094751 1 36 O 0.80628041 0.41072562 0.30746533 2 37 Zn 0.81734412 0.92111501 0.30948353 2 38 Zn 0.15641680 0.41308882 0.30947046 2 39 Zn 0.15090493 0.92096358 0.30976856 2 40 Zn 0.48272039 0.42079522 0.30970330 2 41 Zn 0.48387168 0.91323837 0.30940179 2 42 Zn 0.64967196 0.16892432 0.30912478 2 43 Zn 0.65003019 0.66483479 0.30887818 2 44 Zn 0.31864678 0.16551808 0.30914486 2 45 Zn 0.31115696 0.66357237 0.30943135 2 46 Zn 0.98483333 0.17269833 0.30940643 2 47 Zn 0.98755206 0.67544188 0.30768119 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 0.15500099 0.58699152 0.37363783 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: 90 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = -0.0000 0.0000 -6.9630 D Electric field for dipole correction = 0.000000 -0.000000 0.001925 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117982.4610 -117982.2600 -117982.3402 0.0615 -5.1518 Dipole moment in unit cell = -0.0000 0.0000 -43.4508 D Electric field for dipole correction = 0.000000 -0.000000 0.012010 Ry/Bohr/e siesta: 2 -118279.9825 -117976.1362 -117976.2264 5.7000 -2.4945 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: 3 -117982.3944 -117982.2448 -117982.3211 0.0479 -5.1291 Dipole moment in unit cell = -0.0000 0.0000 -7.4636 D Electric field for dipole correction = 0.000000 -0.000000 0.002063 Ry/Bohr/e siesta: 4 -117982.3867 -117982.2390 -117982.3270 0.0394 -5.1190 Dipole moment in unit cell = -0.0000 0.0000 -7.6506 D Electric field for dipole correction = 0.000000 -0.000000 0.002115 Ry/Bohr/e siesta: 5 -117982.3814 -117982.2312 -117982.3154 0.0291 -5.1047 Dipole moment in unit cell = -0.0000 0.0000 -7.6439 D Electric field for dipole correction = 0.000000 -0.000000 0.002113 Ry/Bohr/e siesta: 6 -117982.3780 -117982.2328 -117982.3118 0.0281 -5.1074 Dipole moment in unit cell = -0.0000 0.0000 -7.5210 D Electric field for dipole correction = 0.000000 -0.000000 0.002079 Ry/Bohr/e siesta: 7 -117982.3705 -117982.2427 -117982.3220 0.0250 -5.1227 Dipole moment in unit cell = -0.0000 0.0000 -7.6899 D Electric field for dipole correction = 0.000000 -0.000000 0.002125 Ry/Bohr/e siesta: 8 -117982.3697 -117982.2427 -117982.3259 0.0836 -5.1121 Dipole moment in unit cell = -0.0000 0.0000 -7.7640 D Electric field for dipole correction = 0.000000 -0.000000 0.002146 Ry/Bohr/e siesta: 9 -117982.3677 -117982.2419 -117982.3226 0.0255 -5.1040 Dipole moment in unit cell = -0.0000 0.0000 -7.7564 D Electric field for dipole correction = 0.000000 -0.000000 0.002144 Ry/Bohr/e siesta: 10 -117982.3672 -117982.2435 -117982.3232 0.0231 -5.1049 Dipole moment in unit cell = -0.0000 0.0000 -7.7074 D Electric field for dipole correction = 0.000000 -0.000000 0.002130 Ry/Bohr/e siesta: 11 -117982.3678 -117982.2534 -117982.3331 0.0208 -5.1108 Dipole moment in unit cell = -0.0000 0.0000 -7.6427 D Electric field for dipole correction = 0.000000 -0.000000 0.002112 Ry/Bohr/e siesta: 12 -117982.3659 -117982.2619 -117982.3415 0.0191 -5.1176 Dipole moment in unit cell = -0.0000 0.0000 -7.6075 D Electric field for dipole correction = 0.000000 -0.000000 0.002103 Ry/Bohr/e siesta: 13 -117982.3650 -117982.2702 -117982.3508 0.0201 -5.1204 Dipole moment in unit cell = -0.0000 0.0000 -7.5903 D Electric field for dipole correction = 0.000000 -0.000000 0.002098 Ry/Bohr/e siesta: 14 -117982.3641 -117982.2800 -117982.3610 0.0131 -5.1196 Dipole moment in unit cell = -0.0000 0.0000 -7.6009 D Electric field for dipole correction = 0.000000 -0.000000 0.002101 Ry/Bohr/e siesta: 15 -117982.3633 -117982.2857 -117982.3665 0.0057 -5.1166 Dipole moment in unit cell = -0.0000 0.0000 -7.6035 D Electric field for dipole correction = 0.000000 -0.000000 0.002102 Ry/Bohr/e siesta: 16 -117982.3625 -117982.2951 -117982.3760 0.0049 -5.1147 Dipole moment in unit cell = -0.0000 0.0000 -7.6331 D Electric field for dipole correction = 0.000000 -0.000000 0.002110 Ry/Bohr/e siesta: 17 -117982.3619 -117982.3085 -117982.3897 0.0037 -5.1091 Dipole moment in unit cell = -0.0000 0.0000 -7.6341 D Electric field for dipole correction = 0.000000 -0.000000 0.002110 Ry/Bohr/e siesta: 18 -117982.3619 -117982.3077 -117982.3887 0.0033 -5.1090 Dipole moment in unit cell = -0.0000 0.0000 -7.6307 D Electric field for dipole correction = 0.000000 -0.000000 0.002109 Ry/Bohr/e siesta: 19 -117982.3616 -117982.3189 -117982.3998 0.0025 -5.1103 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: 20 -117982.3617 -117982.3268 -117982.4079 0.0042 -5.1104 Dipole moment in unit cell = -0.0000 0.0000 -7.6251 D Electric field for dipole correction = 0.000000 -0.000000 0.002108 Ry/Bohr/e siesta: 21 -117982.3616 -117982.3345 -117982.4153 0.0038 -5.1139 Dipole moment in unit cell = -0.0000 0.0000 -7.6341 D Electric field for dipole correction = 0.000000 -0.000000 0.002110 Ry/Bohr/e siesta: 22 -117982.3616 -117982.3358 -117982.4168 0.0009 -5.1129 Dipole moment in unit cell = -0.0000 0.0000 -7.6352 D Electric field for dipole correction = 0.000000 -0.000000 0.002110 Ry/Bohr/e siesta: 23 -117982.3616 -117982.3371 -117982.4179 0.0007 -5.1129 Dipole moment in unit cell = -0.0000 0.0000 -7.6361 D Electric field for dipole correction = 0.000000 -0.000000 0.002111 Ry/Bohr/e siesta: 24 -117982.3616 -117982.3390 -117982.4198 0.0007 -5.1128 Dipole moment in unit cell = -0.0000 0.0000 -7.6371 D Electric field for dipole correction = 0.000000 -0.000000 0.002111 Ry/Bohr/e siesta: 25 -117982.3617 -117982.3405 -117982.4213 0.0007 -5.1128 Dipole moment in unit cell = -0.0000 0.0000 -7.6408 D Electric field for dipole correction = 0.000000 -0.000000 0.002112 Ry/Bohr/e siesta: 26 -117982.3617 -117982.3461 -117982.4268 0.0009 -5.1126 Dipole moment in unit cell = -0.0000 0.0000 -7.6405 D Electric field for dipole correction = 0.000000 -0.000000 0.002112 Ry/Bohr/e siesta: 27 -117982.3617 -117982.3463 -117982.4270 0.0008 -5.1127 Dipole moment in unit cell = -0.0000 0.0000 -7.6389 D Electric field for dipole correction = 0.000000 -0.000000 0.002111 Ry/Bohr/e siesta: 28 -117982.3617 -117982.3523 -117982.4331 0.0003 -5.1127 Dipole moment in unit cell = -0.0000 0.0000 -7.6390 D Electric field for dipole correction = 0.000000 -0.000000 0.002111 Ry/Bohr/e siesta: E_KS(eV) = -117982.3530 siesta: Atomic forces (eV/Ang): 1 -0.135646 -0.141461 -0.100323 2 0.319876 0.242403 -0.029957 3 -0.018149 -0.302981 -0.041420 4 0.185579 -0.327192 -0.180515 5 -0.066064 -0.196074 -0.009992 6 -0.205577 0.104282 -0.005324 7 -0.112554 -0.245437 0.827966 8 0.009747 0.190322 0.030353 9 -0.155339 0.115546 -0.181967 10 -0.173847 0.193809 0.020526 11 -0.144120 -0.089010 -0.014804 12 0.169653 -0.182195 -0.095859 13 -0.016133 -0.085975 -0.037138 14 -0.002687 -0.004823 -0.051158 15 -0.025136 0.826728 -0.259078 16 -0.017987 -0.279297 0.048427 17 0.190061 -0.049122 0.189946 18 -0.122020 -0.247150 -0.024052 19 0.012479 0.031956 0.012050 20 -0.203573 0.266090 0.001359 21 0.016375 0.217414 0.084364 22 -0.353291 -0.186111 -0.044397 23 -0.036170 -0.070684 0.092991 24 0.640787 -0.359986 0.041090 25 0.061139 -0.139910 -0.006510 26 0.009413 -0.052368 0.134211 27 -0.216673 0.045785 0.003653 28 -0.101716 -0.106792 -0.060839 29 0.025336 -0.017887 0.114980 30 -0.029981 -0.119956 -0.059273 31 -0.080173 0.046033 -0.027717 32 -0.139998 -0.114570 -0.010191 33 0.005579 0.212381 0.101181 34 0.184222 0.064364 0.319419 35 0.011151 0.003734 -0.035322 36 0.280531 -0.070401 -0.130031 37 0.076600 0.106193 0.023331 38 0.087218 -0.104739 0.064961 39 0.029913 -0.037924 -0.344281 40 0.140606 -0.090751 -0.107279 41 0.062113 0.077300 -0.056008 42 -0.107407 -0.092200 0.126980 43 0.104480 0.208550 0.018673 44 0.224993 -0.093147 0.111490 45 -0.104343 0.025969 0.041661 46 -0.075318 -0.011481 0.051188 47 0.024144 -0.111496 0.015682 48 -0.403205 0.040167 0.024270 49 -0.036421 -0.033344 -0.536497 50 0.036899 0.001314 0.254483 51 0.058999 0.162665 0.427353 52 -0.015307 -0.012459 0.338238 53 0.006197 0.086782 0.382881 54 -0.023871 -0.035985 0.182523 55 0.029619 0.096641 0.506352 56 -0.005634 -0.053678 0.452697 57 0.000376 0.121849 0.527034 58 0.170446 0.027224 0.214265 59 -0.021410 0.053900 0.507300 60 -0.190109 -0.144895 0.815892 61 -0.010868 0.042333 0.097738 62 -0.099366 0.058605 0.113185 63 0.000490 0.028806 0.116350 64 0.047561 0.040390 0.031242 65 0.018992 0.037695 0.094204 66 0.058099 -0.007272 -0.111767 67 0.047519 -0.106501 -0.081376 68 0.006835 0.050889 -0.022156 69 0.024871 -0.113554 -0.065832 70 0.005764 0.118705 -0.115469 71 -0.088287 -0.116879 -0.172405 72 -0.012376 -0.009297 -0.021328 73 0.006163 0.004840 -0.052822 74 0.023146 0.006079 0.010088 75 0.002737 0.003610 -0.054726 76 -0.005868 0.014899 -0.022091 77 -0.003676 0.002460 -0.056725 78 -0.012532 0.007246 -0.010085 79 -0.005385 0.016377 0.008992 80 -0.004372 -0.018768 0.014575 81 0.001117 0.025561 0.023990 82 -0.001072 -0.019259 0.021377 83 0.004408 0.017578 0.008970 84 0.007041 -0.008819 0.003452 85 -0.000039 0.022249 0.100107 86 0.004487 0.042984 0.065604 87 0.001577 0.031492 0.109237 88 0.002873 0.038085 0.085203 89 -0.003603 0.024385 0.108376 90 -0.010234 0.045265 0.099531 91 0.006862 -0.022626 -0.107415 92 0.002437 -0.007051 -0.105025 93 -0.005390 -0.027851 -0.115189 94 -0.006917 -0.010241 -0.104866 95 -0.002309 -0.023371 -0.107134 96 0.003975 -0.003521 -0.098635 97 -0.000800 0.023915 0.151482 98 -0.000831 0.019853 0.158273 99 -0.000251 0.026208 0.155416 100 -0.000364 0.020550 0.160955 101 0.001506 0.023734 0.151755 102 0.002605 0.018264 0.159792 103 0.003085 -0.015024 0.019475 104 0.003716 -0.019912 0.013823 105 -0.000975 -0.015596 0.013905 106 -0.001656 -0.020105 0.010828 107 -0.001889 -0.014335 0.017023 108 -0.001026 -0.019067 0.017246 109 0.000144 -0.170705 -0.167026 110 -0.000405 -0.169432 -0.171292 111 0.001452 -0.169295 -0.168007 112 0.001137 -0.168508 -0.171847 113 -0.002560 -0.169330 -0.168645 114 -0.001503 -0.168475 -0.173105 115 0.000287 0.067185 -0.204546 116 -0.001502 0.072013 -0.204331 117 -0.001968 0.066276 -0.201851 118 -0.001443 0.070664 -0.203790 119 0.001462 0.064586 -0.203778 120 0.001177 0.071164 -0.203036 121 -0.000166 0.067886 -0.342025 122 -0.000069 0.066128 -0.338542 123 0.000549 0.069002 -0.335975 124 0.000456 0.066841 -0.335063 125 -0.000442 0.067055 -0.349535 126 -0.000207 0.064967 -0.349738 127 -0.000064 -0.030003 -0.205819 128 0.000101 -0.030719 -0.208005 129 0.000122 -0.030771 -0.210704 130 -0.000055 -0.031120 -0.210249 131 -0.000062 -0.028903 -0.197479 132 -0.000124 -0.028992 -0.196444 133 -0.030571 0.153822 -0.533567 ---------------------------------------- Tot -0.191798 -0.656729 -0.677412 ---------------------------------------- Max 0.827966 Res 0.155745 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.827966 constrained Stress-tensor-Voigt (kbar): -18.23 -17.36 -8.17 -0.24 -0.49 -0.17 (Free)E + p*V (eV/cell) -117934.1703 Target enthalpy (eV/cell) -117982.4338 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 6.750 1.852 -0.028 1.626 1.893 1.672 -0.075 -0.139 -0.080 0.006 0.006 0.004 0.006 0.006 2 6.738 1.846 -0.025 1.646 1.880 1.649 -0.077 -0.133 -0.076 0.006 0.006 0.004 0.006 0.007 3 6.758 1.852 -0.030 1.643 1.908 1.637 -0.067 -0.132 -0.082 0.007 0.006 0.004 0.005 0.007 4 6.754 1.797 -0.012 1.701 1.820 1.693 -0.086 -0.100 -0.084 0.007 0.005 0.003 0.004 0.005 5 6.732 1.852 -0.027 1.652 1.886 1.628 -0.075 -0.135 -0.077 0.006 0.006 0.003 0.006 0.006 6 6.768 1.850 -0.031 1.645 1.888 1.671 -0.080 -0.129 -0.075 0.007 0.005 0.004 0.006 0.007 7 6.791 1.870 -0.047 1.703 1.826 1.721 -0.100 -0.111 -0.102 0.007 0.006 0.005 0.005 0.009 8 6.750 1.851 -0.029 1.667 1.886 1.636 -0.082 -0.136 -0.073 0.007 0.006 0.004 0.006 0.006 9 6.757 1.790 -0.009 1.698 1.833 1.690 -0.084 -0.101 -0.083 0.003 0.004 0.003 0.005 0.009 10 6.747 1.848 -0.026 1.678 1.881 1.627 -0.079 -0.136 -0.074 0.007 0.006 0.004 0.006 0.007 11 6.738 1.850 -0.027 1.654 1.898 1.623 -0.076 -0.137 -0.076 0.006 0.006 0.003 0.006 0.007 12 6.788 1.795 -0.012 1.684 1.834 1.726 -0.078 -0.098 -0.090 0.008 0.005 0.004 0.005 0.005 25 6.806 1.860 -0.043 1.752 1.756 1.752 -0.101 -0.109 -0.097 0.006 0.008 0.006 0.008 0.006 26 6.800 1.861 -0.042 1.748 1.754 1.753 -0.100 -0.108 -0.100 0.006 0.007 0.005 0.008 0.007 27 6.807 1.873 -0.049 1.714 1.824 1.736 -0.104 -0.120 -0.099 0.009 0.006 0.006 0.006 0.006 28 6.799 1.859 -0.041 1.749 1.748 1.754 -0.097 -0.107 -0.101 0.006 0.007 0.006 0.008 0.007 29 6.806 1.859 -0.042 1.750 1.757 1.754 -0.101 -0.108 -0.097 0.007 0.008 0.006 0.008 0.007 30 6.790 1.857 -0.038 1.740 1.753 1.748 -0.097 -0.106 -0.099 0.006 0.007 0.005 0.007 0.006 31 6.799 1.860 -0.041 1.754 1.751 1.749 -0.100 -0.108 -0.099 0.006 0.008 0.005 0.007 0.007 32 6.795 1.858 -0.040 1.753 1.759 1.735 -0.100 -0.106 -0.096 0.007 0.007 0.005 0.007 0.006 33 6.797 1.860 -0.041 1.750 1.758 1.741 -0.097 -0.108 -0.099 0.006 0.008 0.005 0.007 0.006 34 6.748 1.854 -0.036 1.762 1.682 1.740 -0.100 -0.079 -0.104 0.006 0.005 0.006 0.005 0.007 35 6.803 1.860 -0.042 1.753 1.759 1.748 -0.100 -0.108 -0.100 0.006 0.008 0.005 0.008 0.006 36 6.806 1.865 -0.046 1.732 1.834 1.713 -0.104 -0.120 -0.101 0.007 0.006 0.006 0.006 0.008 49 6.837 1.856 -0.046 1.778 1.758 1.773 -0.109 -0.103 -0.108 0.007 0.008 0.006 0.008 0.007 50 6.821 1.855 -0.042 1.769 1.753 1.764 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.819 1.855 -0.042 1.764 1.751 1.768 -0.104 -0.103 -0.104 0.007 0.008 0.006 0.008 0.007 52 6.818 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 6.819 1.855 -0.042 1.765 1.754 1.764 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 54 6.821 1.855 -0.042 1.769 1.754 1.765 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.813 1.855 -0.041 1.757 1.758 1.761 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.817 1.855 -0.041 1.759 1.763 1.760 -0.103 -0.109 -0.102 0.007 0.008 0.006 0.008 0.007 57 6.812 1.855 -0.041 1.758 1.758 1.759 -0.102 -0.108 -0.102 0.006 0.008 0.006 0.008 0.007 58 6.824 1.856 -0.044 1.769 1.752 1.770 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.813 1.856 -0.041 1.758 1.758 1.760 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 60 6.808 1.856 -0.041 1.761 1.748 1.758 -0.102 -0.106 -0.101 0.007 0.007 0.006 0.007 0.007 73 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 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 1.770 1.765 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 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 77 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 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 -0.042 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 -0.041 1.766 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 1.748 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 1.766 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 1.767 -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 1.773 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 1.736 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 1.089 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 0.348 0.229 1.964 1.978 1.967 1.979 1.957 0.010 0.007 0.009 0.007 0.009 0.229 0.226 0.224 14 11.133 0.309 0.255 1.961 1.970 1.962 1.971 1.954 0.010 0.009 0.011 0.010 0.010 0.228 0.239 0.234 15 11.169 0.432 0.222 1.968 1.982 1.968 1.990 1.961 0.012 0.007 0.004 0.002 0.009 0.232 0.179 0.201 16 11.125 0.321 0.246 1.956 1.980 1.964 1.974 1.963 0.010 0.007 0.010 0.009 0.010 0.215 0.229 0.231 17 11.140 0.336 0.237 1.966 1.976 1.968 1.978 1.960 0.010 0.008 0.010 0.007 0.009 0.225 0.228 0.222 18 11.108 0.292 0.263 1.951 1.976 1.963 1.973 1.960 0.010 0.009 0.011 0.009 0.010 0.221 0.233 0.227 19 11.135 0.328 0.244 1.950 1.974 1.961 1.974 1.958 0.011 0.009 0.011 0.009 0.011 0.231 0.232 0.231 20 11.135 0.313 0.251 1.971 1.973 1.972 1.977 1.955 0.008 0.008 0.010 0.007 0.009 0.226 0.234 0.221 21 11.145 0.332 0.243 1.949 1.974 1.967 1.974 1.965 0.010 0.009 0.011 0.008 0.010 0.234 0.234 0.225 22 11.113 0.054 0.421 1.976 1.977 1.982 1.973 1.978 0.006 0.006 0.004 0.005 0.007 0.247 0.240 0.238 23 11.141 0.325 0.245 1.954 1.972 1.967 1.972 1.964 0.010 0.009 0.011 0.009 0.010 0.231 0.236 0.227 24 11.160 0.430 0.220 1.966 1.986 1.968 1.984 1.966 0.010 0.004 0.003 0.005 0.011 0.211 0.172 0.225 37 11.198 0.307 0.272 1.976 1.980 1.970 1.976 1.974 0.005 0.005 0.006 0.005 0.006 0.236 0.239 0.242 38 11.177 0.359 0.224 1.973 1.978 1.972 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.232 0.224 0.229 39 11.199 0.347 0.243 1.974 1.980 1.973 1.977 1.977 0.005 0.005 0.007 0.005 0.005 0.226 0.231 0.244 40 11.184 0.361 0.224 1.972 1.978 1.972 1.979 1.975 0.006 0.006 0.007 0.005 0.006 0.236 0.226 0.231 41 11.188 0.358 0.226 1.975 1.977 1.974 1.979 1.974 0.006 0.006 0.007 0.005 0.006 0.232 0.227 0.236 42 11.174 0.356 0.225 1.974 1.979 1.972 1.978 1.974 0.006 0.005 0.008 0.005 0.006 0.231 0.224 0.231 43 11.187 0.369 0.220 1.974 1.978 1.974 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.231 0.223 0.234 44 11.184 0.368 0.217 1.975 1.979 1.974 1.979 1.971 0.006 0.005 0.008 0.006 0.007 0.231 0.229 0.230 45 11.188 0.375 0.216 1.974 1.979 1.974 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.230 0.223 0.234 46 11.205 0.399 0.206 1.978 1.979 1.974 1.978 1.974 0.006 0.006 0.009 0.006 0.006 0.236 0.224 0.225 47 11.191 0.375 0.215 1.973 1.979 1.974 1.979 1.976 0.006 0.006 0.008 0.006 0.006 0.226 0.229 0.235 48 11.202 0.358 0.237 1.978 1.977 1.972 1.980 1.975 0.006 0.006 0.007 0.005 0.005 0.240 0.231 0.226 61 11.170 0.330 0.237 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 62 11.159 0.322 0.240 1.976 1.979 1.973 1.980 1.975 0.005 0.005 0.007 0.005 0.005 0.229 0.226 0.232 63 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 0.228 0.233 64 11.172 0.331 0.237 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.230 0.233 65 11.171 0.331 0.237 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.229 0.233 66 11.178 0.331 0.238 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 67 11.173 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.228 68 11.172 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 69 11.169 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.232 0.227 0.228 70 11.173 0.340 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.230 0.231 71 11.176 0.339 0.234 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 11.171 0.341 0.231 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.231 0.227 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 0.233 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 0.321 0.244 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 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 0.231 91 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 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 0.371 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 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 0.201 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 2.137 0.501 0.032 0.172 0.292 0.161 0.124 0.055 0.140 0.155 0.120 0.088 0.135 0.163 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 30. Mean atomic displacement = 0.0317 * Maximum dynamic memory allocated = 1541 MB siesta: ============================== Begin CG move = 90 ============================== outcoor: Atomic coordinates (fractional): 0.48719798 0.41990647 0.37806820 1 1 O 0.48027333 0.92034215 0.37412418 1 2 O 0.98623835 0.14898749 0.38198357 1 3 O 0.99028808 0.65554546 0.37815203 1 4 O 0.65627728 0.17071468 0.37550066 1 5 O 0.63415422 0.67983311 0.38265083 1 6 O 0.82791821 0.42618637 0.37596246 1 7 O 0.81740060 0.91137923 0.37588189 1 8 O 0.14633856 0.42962152 0.37908178 1 9 O 0.15255900 0.91133090 0.37708933 1 10 O 0.31863240 0.17311533 0.37605563 1 11 O 0.30496578 0.66326456 0.37832094 1 12 O 0.65235717 0.33788087 0.36699647 2 13 Zn 0.64796824 0.83714426 0.36571103 2 14 Zn 0.99218492 0.31588013 0.38351354 2 15 Zn 0.98585652 0.83256167 0.36700740 2 16 Zn 0.31812965 0.34070154 0.36736538 2 17 Zn 0.31765560 0.82968009 0.36677132 2 18 Zn 0.48601851 0.08842431 0.36584345 2 19 Zn 0.48387913 0.58676653 0.36766938 2 20 Zn 0.15751409 0.07863257 0.36764276 2 21 Zn -0.04808884 0.49364809 0.34649038 2 22 Zn 0.81856482 0.07919882 0.36620042 2 23 Zn 0.79962508 0.59642408 0.38653959 2 24 Zn 0.64592917 0.33470665 0.32360876 1 25 O 0.65229757 0.83179792 0.32265811 1 26 O 0.98380815 0.34105618 0.32301200 1 27 O 0.98568329 0.83725241 0.32374894 1 28 O 0.31907926 0.33367601 0.32368124 1 29 O 0.31400251 0.83064800 0.32302958 1 30 O 0.48465278 0.08119585 0.32230988 1 31 O 0.48035252 0.58722170 0.32392608 1 32 O 0.14992153 0.08726365 0.32359833 1 33 O 0.13932056 0.57906519 0.32997164 1 34 O 0.81898229 0.08816214 0.32306987 1 35 O 0.82341248 0.58161739 0.32027092 1 36 O 0.80623417 0.41092343 0.30704590 2 37 Zn 0.81765247 0.92040912 0.30951537 2 38 Zn 0.15588357 0.41248416 0.30937021 2 39 Zn 0.15101517 0.92131021 0.30972338 2 40 Zn 0.48247536 0.42086905 0.30972953 2 41 Zn 0.48334631 0.91284956 0.30949973 2 42 Zn 0.64972061 0.16849430 0.30903435 2 43 Zn 0.65045717 0.66437006 0.30907730 2 44 Zn 0.31805724 0.16661347 0.30928116 2 45 Zn 0.30957662 0.66413021 0.30939105 2 46 Zn 0.98480541 0.17246386 0.30941771 2 47 Zn 0.98748532 0.67469412 0.30782605 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 0.15535877 0.58679212 0.37156706 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: 91 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = -0.0000 0.0000 -8.0701 D Electric field for dipole correction = 0.000000 -0.000000 0.002231 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117982.5878 -117982.5912 -117982.6720 0.0774 -5.0603 Dipole moment in unit cell = 0.0000 -0.0000 0.4085 D Electric field for dipole correction = -0.000000 0.000000 -0.000113 Ry/Bohr/e siesta: 2 -117990.6184 -117982.0408 -117982.1189 0.2283 -4.2464 Dipole moment in unit cell = -0.0000 0.0000 -7.4193 D Electric field for dipole correction = 0.000000 -0.000000 0.002051 Ry/Bohr/e siesta: 3 -117982.5659 -117982.5918 -117982.6199 0.0582 -5.1325 Dipole moment in unit cell = -0.0000 0.0000 -7.6291 D Electric field for dipole correction = 0.000000 -0.000000 0.002109 Ry/Bohr/e siesta: 4 -117982.5550 -117982.5917 -117982.6794 0.0408 -5.1165 Dipole moment in unit cell = -0.0000 0.0000 -7.3594 D Electric field for dipole correction = 0.000000 -0.000000 0.002034 Ry/Bohr/e siesta: 5 -117982.5710 -117982.5898 -117982.6717 0.0611 -5.1358 Dipole moment in unit cell = -0.0000 0.0000 -7.5819 D Electric field for dipole correction = 0.000000 -0.000000 0.002096 Ry/Bohr/e siesta: 6 -117982.5446 -117982.5793 -117982.6684 0.0384 -5.1181 Dipole moment in unit cell = -0.0000 0.0000 -7.4774 D Electric field for dipole correction = 0.000000 -0.000000 0.002067 Ry/Bohr/e siesta: 7 -117982.5508 -117982.5735 -117982.6574 0.0478 -5.1247 Dipole moment in unit cell = -0.0000 0.0000 -7.5266 D Electric field for dipole correction = 0.000000 -0.000000 0.002080 Ry/Bohr/e siesta: 8 -117982.5507 -117982.5468 -117982.6328 0.0361 -5.1166 Dipole moment in unit cell = -0.0000 0.0000 -7.7322 D Electric field for dipole correction = 0.000000 -0.000000 0.002137 Ry/Bohr/e siesta: 9 -117982.5431 -117982.5345 -117982.6168 0.0340 -5.0970 Dipole moment in unit cell = -0.0000 0.0000 -7.6781 D Electric field for dipole correction = 0.000000 -0.000000 0.002122 Ry/Bohr/e siesta: 10 -117982.5412 -117982.5292 -117982.6068 0.0254 -5.1042 Dipole moment in unit cell = -0.0000 0.0000 -7.6366 D Electric field for dipole correction = 0.000000 -0.000000 0.002111 Ry/Bohr/e siesta: 11 -117982.5388 -117982.5202 -117982.5982 0.0234 -5.1108 Dipole moment in unit cell = -0.0000 0.0000 -7.6318 D Electric field for dipole correction = 0.000000 -0.000000 0.002109 Ry/Bohr/e siesta: 12 -117982.5373 -117982.5177 -117982.5965 0.0137 -5.1109 Dipole moment in unit cell = -0.0000 0.0000 -7.6220 D Electric field for dipole correction = 0.000000 -0.000000 0.002107 Ry/Bohr/e siesta: 13 -117982.5355 -117982.5163 -117982.5959 0.0105 -5.1113 Dipole moment in unit cell = -0.0000 0.0000 -7.6191 D Electric field for dipole correction = 0.000000 -0.000000 0.002106 Ry/Bohr/e siesta: 14 -117982.5341 -117982.5168 -117982.5976 0.0112 -5.1113 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: 15 -117982.5336 -117982.5174 -117982.5986 0.0061 -5.1058 Dipole moment in unit cell = -0.0000 0.0000 -7.6527 D Electric field for dipole correction = 0.000000 -0.000000 0.002115 Ry/Bohr/e siesta: 16 -117982.5334 -117982.5178 -117982.5981 0.0046 -5.1074 Dipole moment in unit cell = -0.0000 0.0000 -7.6781 D Electric field for dipole correction = 0.000000 -0.000000 0.002122 Ry/Bohr/e siesta: 17 -117982.5331 -117982.5201 -117982.6006 0.0084 -5.1067 Dipole moment in unit cell = -0.0000 0.0000 -7.6775 D Electric field for dipole correction = 0.000000 -0.000000 0.002122 Ry/Bohr/e siesta: 18 -117982.5333 -117982.5202 -117982.6002 0.0065 -5.1070 Dipole moment in unit cell = -0.0000 0.0000 -7.6559 D Electric field for dipole correction = 0.000000 -0.000000 0.002116 Ry/Bohr/e siesta: 19 -117982.5330 -117982.5228 -117982.6025 0.0043 -5.1104 Dipole moment in unit cell = -0.0000 0.0000 -7.6569 D Electric field for dipole correction = 0.000000 -0.000000 0.002116 Ry/Bohr/e siesta: 20 -117982.5331 -117982.5234 -117982.6035 0.0051 -5.1104 Dipole moment in unit cell = -0.0000 0.0000 -7.6490 D Electric field for dipole correction = 0.000000 -0.000000 0.002114 Ry/Bohr/e siesta: 21 -117982.5329 -117982.5237 -117982.6038 0.0027 -5.1114 Dipole moment in unit cell = -0.0000 0.0000 -7.6485 D Electric field for dipole correction = 0.000000 -0.000000 0.002114 Ry/Bohr/e siesta: 22 -117982.5328 -117982.5239 -117982.6042 0.0020 -5.1115 Dipole moment in unit cell = -0.0000 0.0000 -7.6499 D Electric field for dipole correction = 0.000000 -0.000000 0.002114 Ry/Bohr/e siesta: 23 -117982.5328 -117982.5245 -117982.6048 0.0020 -5.1112 Dipole moment in unit cell = -0.0000 0.0000 -7.6540 D Electric field for dipole correction = 0.000000 -0.000000 0.002116 Ry/Bohr/e siesta: 24 -117982.5329 -117982.5256 -117982.6061 0.0015 -5.1105 Dipole moment in unit cell = -0.0000 0.0000 -7.6549 D Electric field for dipole correction = 0.000000 -0.000000 0.002116 Ry/Bohr/e siesta: 25 -117982.5326 -117982.5286 -117982.6090 0.0015 -5.1105 Dipole moment in unit cell = -0.0000 0.0000 -7.6539 D Electric field for dipole correction = 0.000000 -0.000000 0.002116 Ry/Bohr/e siesta: 26 -117982.5327 -117982.5291 -117982.6095 0.0012 -5.1105 Dipole moment in unit cell = -0.0000 0.0000 -7.6488 D Electric field for dipole correction = 0.000000 -0.000000 0.002114 Ry/Bohr/e siesta: 27 -117982.5326 -117982.5298 -117982.6103 0.0008 -5.1110 Dipole moment in unit cell = -0.0000 0.0000 -7.6487 D Electric field for dipole correction = 0.000000 -0.000000 0.002114 Ry/Bohr/e siesta: 28 -117982.5325 -117982.5299 -117982.6105 0.0007 -5.1110 Dipole moment in unit cell = -0.0000 0.0000 -7.6511 D Electric field for dipole correction = 0.000000 -0.000000 0.002115 Ry/Bohr/e siesta: 29 -117982.5326 -117982.5306 -117982.6112 0.0007 -5.1106 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: 30 -117982.5325 -117982.5306 -117982.6112 0.0006 -5.1106 Dipole moment in unit cell = -0.0000 0.0000 -7.6503 D Electric field for dipole correction = 0.000000 -0.000000 0.002115 Ry/Bohr/e siesta: 31 -117982.5326 -117982.5316 -117982.6122 0.0003 -5.1108 Dipole moment in unit cell = -0.0000 0.0000 -7.6498 D Electric field for dipole correction = 0.000000 -0.000000 0.002114 Ry/Bohr/e siesta: E_KS(eV) = -117982.5317 siesta: Atomic forces (eV/Ang): 1 -0.017783 0.157803 -0.065195 2 0.057509 0.078686 0.007998 3 0.055298 0.388882 -0.020995 4 0.073708 -0.383170 -0.170291 5 -0.113392 -0.159106 0.027652 6 0.245201 -0.214942 0.039047 7 0.262644 -0.129579 0.555355 8 0.047278 0.134202 0.031592 9 -0.208819 0.347228 -0.215403 10 -0.055821 0.282944 -0.005551 11 -0.075734 -0.152839 -0.033111 12 0.330740 -0.203063 -0.063368 13 -0.087322 0.058798 0.019793 14 0.093451 -0.006353 -0.053943 15 -0.000218 0.271979 -0.015531 16 -0.113864 -0.434900 0.059326 17 0.028014 -0.147973 0.054568 18 0.036046 -0.095873 0.006069 19 -0.093068 0.053407 -0.004629 20 -0.284775 0.093950 0.082050 21 -0.056082 0.033254 0.045662 22 -0.254911 0.078595 0.216147 23 0.026162 0.001108 0.063319 24 0.078465 0.174381 -0.066255 25 0.096566 -0.015689 0.049377 26 0.031998 -0.136734 0.046217 27 -0.263506 0.173326 0.057801 28 -0.113558 -0.274735 -0.099503 29 0.007446 0.061215 0.108413 30 0.022571 -0.239404 -0.018458 31 -0.003405 0.115158 -0.058313 32 -0.032736 0.115512 -0.026827 33 -0.025035 0.069356 0.038022 34 0.137090 0.048172 -0.139716 35 -0.029950 -0.074090 -0.085988 36 0.129558 -0.052127 -0.066460 37 -0.040662 -0.094741 0.245664 38 0.022468 0.078387 0.082128 39 0.072715 0.040525 -0.200252 40 0.070951 0.015882 -0.075391 41 0.087247 -0.047261 -0.075349 42 -0.023019 -0.021976 0.054058 43 0.069157 0.108780 0.071231 44 0.077453 -0.090120 0.075251 45 0.012280 0.045723 -0.036955 46 0.033325 -0.063363 0.102386 47 0.016448 -0.171054 0.010210 48 -0.270402 0.151227 0.002570 49 -0.013208 -0.028929 -0.790078 50 0.038431 -0.002754 0.275941 51 0.046421 0.202693 0.469517 52 -0.022277 -0.007160 0.324146 53 0.004329 0.085123 0.372896 54 -0.021257 -0.046759 0.206801 55 0.037947 0.093914 0.486463 56 0.002401 -0.064204 0.514220 57 0.001696 0.131787 0.531870 58 0.214449 0.006855 0.304371 59 -0.033594 0.068500 0.523682 60 -0.231593 -0.161735 0.857040 61 -0.013233 0.037743 0.094048 62 -0.114906 0.074437 0.100448 63 -0.009653 0.023391 0.126460 64 0.065558 0.029617 0.037645 65 0.030702 0.038712 0.089057 66 0.055047 0.007931 -0.160806 67 0.082770 -0.128071 -0.092018 68 0.015236 0.076407 -0.026327 69 0.014253 -0.139095 -0.094338 70 0.007683 0.131503 -0.116282 71 -0.114462 -0.127019 -0.183933 72 -0.021880 -0.006668 -0.017874 73 0.007523 0.005515 -0.050134 74 0.026763 0.003661 0.018428 75 0.003092 0.004265 -0.056489 76 -0.009254 0.016540 -0.017390 77 -0.005567 0.002556 -0.057092 78 -0.012730 0.003728 0.002406 79 -0.011366 0.020807 0.014594 80 -0.006256 -0.023100 0.018889 81 0.003299 0.029221 0.038081 82 -0.000840 -0.022709 0.026558 83 0.007834 0.019207 0.013079 84 0.008485 -0.010030 0.002227 85 0.000495 0.017502 0.097972 86 0.002992 0.045532 0.060726 87 0.002760 0.028702 0.110299 88 0.005697 0.040356 0.079563 89 -0.005268 0.022490 0.107392 90 -0.011402 0.048519 0.098954 91 0.009447 -0.023823 -0.114595 92 0.002910 -0.005489 -0.105908 93 -0.008420 -0.027737 -0.120098 94 -0.009096 -0.010141 -0.105752 95 -0.001832 -0.023312 -0.107990 96 0.005722 -0.002063 -0.097801 97 -0.001067 0.024646 0.151302 98 -0.001455 0.019353 0.159163 99 -0.000283 0.027297 0.156286 100 -0.000019 0.019970 0.162384 101 0.001897 0.024252 0.151481 102 0.002954 0.017498 0.160137 103 0.003639 -0.015227 0.020930 104 0.004212 -0.020121 0.013773 105 -0.001045 -0.015764 0.014691 106 -0.001923 -0.020537 0.010423 107 -0.002354 -0.014319 0.018688 108 -0.001175 -0.019447 0.017542 109 0.000206 -0.170928 -0.166550 110 -0.000249 -0.169158 -0.171389 111 0.001792 -0.169357 -0.167714 112 0.001322 -0.168040 -0.172515 113 -0.002991 -0.169542 -0.168497 114 -0.001883 -0.167997 -0.173461 115 0.000212 0.066851 -0.204988 116 -0.001655 0.072450 -0.204329 117 -0.002233 0.065808 -0.201619 118 -0.001611 0.071006 -0.203276 119 0.001791 0.064107 -0.203671 120 0.001474 0.071547 -0.202862 121 -0.000168 0.067953 -0.342684 122 -0.000101 0.065901 -0.339056 123 0.000657 0.069065 -0.336533 124 0.000586 0.066641 -0.335565 125 -0.000542 0.067117 -0.350036 126 -0.000283 0.064772 -0.350208 127 -0.000063 -0.029937 -0.205488 128 0.000095 -0.030679 -0.207656 129 0.000130 -0.030691 -0.210368 130 -0.000040 -0.031059 -0.209894 131 -0.000072 -0.028821 -0.197132 132 -0.000133 -0.028918 -0.196100 133 -0.035423 -0.011741 -0.229225 ---------------------------------------- Tot 0.047772 0.059757 -0.470725 ---------------------------------------- Max 0.857040 Res 0.144675 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.555355 constrained Stress-tensor-Voigt (kbar): -18.07 -16.95 -8.36 -0.43 -0.57 -0.23 (Free)E + p*V (eV/cell) -117934.7716 Target enthalpy (eV/cell) -117982.6122 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 6.750 1.851 -0.028 1.626 1.896 1.671 -0.077 -0.139 -0.079 0.007 0.006 0.004 0.006 0.006 2 6.738 1.846 -0.025 1.644 1.882 1.650 -0.077 -0.133 -0.077 0.006 0.006 0.003 0.006 0.007 3 6.748 1.853 -0.029 1.643 1.909 1.626 -0.070 -0.132 -0.079 0.007 0.005 0.004 0.005 0.006 4 6.752 1.797 -0.012 1.697 1.820 1.697 -0.086 -0.100 -0.085 0.007 0.005 0.003 0.003 0.005 5 6.735 1.852 -0.027 1.654 1.890 1.626 -0.076 -0.136 -0.076 0.006 0.006 0.004 0.006 0.007 6 6.762 1.851 -0.031 1.641 1.885 1.672 -0.079 -0.128 -0.076 0.007 0.005 0.004 0.005 0.007 7 6.790 1.870 -0.047 1.705 1.819 1.721 -0.099 -0.110 -0.101 0.007 0.006 0.005 0.006 0.009 8 6.748 1.851 -0.029 1.664 1.887 1.636 -0.081 -0.136 -0.073 0.007 0.006 0.004 0.006 0.006 9 6.753 1.790 -0.009 1.695 1.837 1.682 -0.081 -0.102 -0.083 0.003 0.004 0.003 0.006 0.008 10 6.745 1.847 -0.026 1.676 1.881 1.626 -0.079 -0.136 -0.074 0.007 0.006 0.004 0.006 0.007 11 6.736 1.850 -0.026 1.653 1.899 1.621 -0.076 -0.137 -0.076 0.006 0.006 0.003 0.006 0.007 12 6.787 1.795 -0.012 1.679 1.840 1.726 -0.077 -0.099 -0.090 0.007 0.005 0.004 0.005 0.005 25 6.806 1.860 -0.043 1.752 1.757 1.753 -0.101 -0.109 -0.097 0.006 0.008 0.006 0.008 0.006 26 6.800 1.861 -0.042 1.748 1.754 1.754 -0.100 -0.108 -0.100 0.006 0.007 0.005 0.008 0.006 27 6.809 1.871 -0.049 1.715 1.824 1.738 -0.104 -0.120 -0.100 0.009 0.006 0.006 0.006 0.006 28 6.798 1.859 -0.040 1.747 1.749 1.755 -0.097 -0.107 -0.101 0.006 0.007 0.006 0.008 0.007 29 6.805 1.859 -0.041 1.748 1.758 1.752 -0.100 -0.108 -0.097 0.007 0.008 0.006 0.008 0.007 30 6.794 1.857 -0.039 1.739 1.758 1.749 -0.097 -0.107 -0.100 0.006 0.007 0.005 0.008 0.007 31 6.797 1.860 -0.041 1.753 1.748 1.750 -0.100 -0.108 -0.099 0.006 0.008 0.005 0.007 0.006 32 6.794 1.857 -0.039 1.753 1.761 1.732 -0.099 -0.107 -0.097 0.007 0.007 0.005 0.007 0.006 33 6.795 1.860 -0.041 1.752 1.755 1.740 -0.098 -0.108 -0.098 0.006 0.007 0.005 0.007 0.006 34 6.753 1.839 -0.031 1.770 1.687 1.750 -0.101 -0.084 -0.106 0.006 0.005 0.007 0.005 0.007 35 6.800 1.860 -0.042 1.754 1.756 1.747 -0.100 -0.108 -0.100 0.006 0.008 0.005 0.008 0.006 36 6.812 1.864 -0.047 1.734 1.837 1.717 -0.104 -0.120 -0.102 0.007 0.006 0.006 0.006 0.008 49 6.841 1.856 -0.046 1.782 1.759 1.776 -0.110 -0.102 -0.109 0.007 0.008 0.006 0.008 0.007 50 6.820 1.855 -0.042 1.769 1.752 1.765 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.819 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.103 -0.105 0.007 0.007 0.006 0.008 0.007 52 6.818 1.855 -0.042 1.767 1.752 1.763 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.819 1.855 -0.042 1.766 1.755 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 54 6.821 1.855 -0.042 1.768 1.754 1.764 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.814 1.855 -0.041 1.757 1.758 1.762 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.816 1.855 -0.041 1.758 1.762 1.760 -0.102 -0.109 -0.102 0.007 0.008 0.006 0.008 0.007 57 6.813 1.855 -0.041 1.758 1.758 1.759 -0.102 -0.108 -0.102 0.006 0.008 0.006 0.008 0.007 58 6.822 1.856 -0.043 1.769 1.750 1.769 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.812 1.855 -0.041 1.757 1.758 1.759 -0.101 -0.108 -0.101 0.007 0.008 0.006 0.008 0.007 60 6.808 1.856 -0.041 1.762 1.746 1.759 -0.102 -0.105 -0.101 0.007 0.007 0.006 0.007 0.007 73 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 74 6.831 1.855 -0.043 1.771 1.763 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 1.765 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 1.770 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 1.765 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 1.768 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 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 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 6.817 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 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 -0.041 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 -0.042 1.765 1.748 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 1.736 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 1.736 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 11.141 0.342 0.231 1.964 1.978 1.967 1.979 1.957 0.010 0.008 0.009 0.007 0.009 0.229 0.227 0.224 14 11.131 0.307 0.256 1.960 1.970 1.961 1.971 1.954 0.010 0.009 0.011 0.010 0.010 0.228 0.240 0.234 15 11.174 0.436 0.219 1.968 1.982 1.969 1.990 1.964 0.011 0.006 0.003 0.003 0.009 0.234 0.176 0.203 16 11.123 0.320 0.246 1.954 1.979 1.964 1.974 1.963 0.010 0.007 0.010 0.009 0.010 0.216 0.229 0.230 17 11.135 0.330 0.241 1.964 1.976 1.968 1.978 1.958 0.010 0.008 0.010 0.007 0.010 0.224 0.228 0.223 18 11.110 0.296 0.261 1.951 1.976 1.964 1.974 1.959 0.011 0.009 0.011 0.009 0.010 0.222 0.231 0.227 19 11.133 0.326 0.245 1.950 1.974 1.961 1.974 1.957 0.011 0.009 0.011 0.009 0.011 0.230 0.232 0.231 20 11.139 0.320 0.247 1.971 1.973 1.972 1.977 1.955 0.008 0.008 0.010 0.007 0.010 0.226 0.233 0.222 21 11.144 0.335 0.242 1.948 1.974 1.967 1.973 1.964 0.010 0.009 0.011 0.009 0.011 0.233 0.234 0.225 22 11.126 0.070 0.415 1.976 1.977 1.982 1.973 1.978 0.006 0.006 0.004 0.005 0.007 0.249 0.242 0.238 23 11.137 0.322 0.246 1.952 1.972 1.966 1.972 1.963 0.010 0.009 0.011 0.009 0.010 0.231 0.236 0.227 24 11.157 0.431 0.216 1.968 1.986 1.968 1.984 1.967 0.010 0.004 0.003 0.005 0.011 0.212 0.167 0.225 37 11.193 0.295 0.278 1.976 1.980 1.969 1.977 1.975 0.005 0.004 0.006 0.005 0.006 0.235 0.241 0.242 38 11.179 0.363 0.221 1.973 1.979 1.972 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.232 0.224 0.229 39 11.200 0.352 0.241 1.974 1.980 1.973 1.977 1.977 0.005 0.005 0.007 0.006 0.005 0.222 0.230 0.245 40 11.183 0.359 0.225 1.972 1.978 1.972 1.979 1.975 0.006 0.006 0.007 0.005 0.006 0.236 0.226 0.231 41 11.187 0.357 0.227 1.975 1.977 1.974 1.979 1.974 0.006 0.006 0.007 0.005 0.006 0.232 0.227 0.236 42 11.173 0.356 0.224 1.974 1.979 1.972 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.231 0.223 0.230 43 11.187 0.370 0.219 1.974 1.978 1.973 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.231 0.223 0.234 44 11.191 0.381 0.210 1.976 1.980 1.974 1.979 1.972 0.007 0.005 0.008 0.006 0.007 0.231 0.228 0.229 45 11.188 0.374 0.217 1.974 1.979 1.974 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.231 0.222 0.234 46 11.208 0.406 0.204 1.978 1.979 1.973 1.978 1.974 0.006 0.006 0.009 0.006 0.006 0.236 0.223 0.224 47 11.190 0.373 0.216 1.973 1.979 1.974 1.979 1.975 0.006 0.006 0.008 0.006 0.006 0.226 0.229 0.235 48 11.202 0.362 0.235 1.978 1.977 1.972 1.980 1.975 0.006 0.006 0.007 0.006 0.005 0.240 0.230 0.224 61 11.170 0.330 0.237 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 62 11.158 0.321 0.241 1.976 1.979 1.973 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.228 0.225 0.232 63 11.167 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 64 11.172 0.331 0.237 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.230 0.233 65 11.172 0.332 0.237 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.229 0.233 66 11.180 0.332 0.239 1.976 1.980 1.972 1.980 1.976 0.005 0.005 0.006 0.004 0.006 0.232 0.234 0.233 67 11.173 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.228 68 11.171 0.343 0.230 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.228 0.230 69 11.168 0.339 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.232 0.227 0.227 70 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 0.229 0.229 0.231 71 11.175 0.337 0.235 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.006 0.005 0.006 0.232 0.231 0.229 72 11.172 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.227 0.230 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 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.321 0.244 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 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 0.231 91 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 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 1.975 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 0.201 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 2.146 0.491 0.033 0.174 0.286 0.160 0.125 0.058 0.142 0.153 0.123 0.097 0.139 0.165 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1545 MB siesta: ============================== Begin CG move = 91 ============================== outcoor: Atomic coordinates (fractional): 0.48737736 0.41867511 0.37784705 1 1 O 0.48117069 0.92109998 0.37390866 1 2 O 0.98551658 0.14845471 0.38223068 1 3 O 0.99080628 0.65432204 0.37800164 1 4 O 0.65679546 0.16993471 0.37537155 1 5 O 0.63403860 0.68023067 0.38274026 1 6 O 0.82444386 0.42491363 0.37715294 1 7 O 0.81767668 0.91085707 0.37581457 1 8 O 0.14748862 0.42913187 0.37899207 1 9 O 0.15145516 0.91110542 0.37690715 1 10 O 0.31851426 0.17351694 0.37619928 1 11 O 0.30385277 0.66337487 0.37773798 1 12 O 0.65223295 0.33662994 0.36674169 2 13 Zn 0.64767137 0.83705614 0.36577163 2 14 Zn 0.99251638 0.31916984 0.38405252 2 15 Zn 0.98594336 0.83028391 0.36708211 2 16 Zn 0.31863423 0.34131115 0.36776435 2 17 Zn 0.31720812 0.82962128 0.36667399 2 18 Zn 0.48629487 0.08868430 0.36581669 2 19 Zn 0.48431954 0.58724261 0.36763135 2 20 Zn 0.15720888 0.07943123 0.36782045 2 21 Zn -0.05193344 0.49068642 0.34646062 2 22 Zn 0.81869958 0.07857219 0.36633748 2 23 Zn 0.80187667 0.59499831 0.38757791 2 24 Zn 0.64632629 0.33394462 0.32337058 1 25 O 0.65201122 0.83179829 0.32286029 1 26 O 0.98359600 0.34056537 0.32271939 1 27 O 0.98618170 0.83760488 0.32376301 1 28 O 0.31880796 0.33389868 0.32378025 1 29 O 0.31297862 0.83113030 0.32284736 1 30 O 0.48372242 0.08086369 0.32231297 1 31 O 0.47875852 0.58607684 0.32384651 1 32 O 0.15003600 0.08826363 0.32383039 1 33 O 0.13935827 0.57855694 0.33149878 1 34 O 0.81923689 0.08819961 0.32320813 1 35 O 0.82577978 0.58062138 0.31959434 1 36 O 0.80618793 0.41112123 0.30662647 2 37 Zn 0.81796083 0.91970323 0.30954720 2 38 Zn 0.15535033 0.41187949 0.30926995 2 39 Zn 0.15112541 0.92165684 0.30967821 2 40 Zn 0.48223033 0.42094288 0.30975576 2 41 Zn 0.48282094 0.91246075 0.30959767 2 42 Zn 0.64976927 0.16806427 0.30894392 2 43 Zn 0.65088415 0.66390534 0.30927642 2 44 Zn 0.31746770 0.16770887 0.30941746 2 45 Zn 0.30799628 0.66468804 0.30935076 2 46 Zn 0.98477749 0.17222939 0.30942899 2 47 Zn 0.98741858 0.67394635 0.30797091 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 0.15571654 0.58659271 0.36949629 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: 92 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = -0.0000 0.0000 -7.7024 D Electric field for dipole correction = 0.000000 -0.000000 0.002129 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117982.4675 -117982.5913 -117982.6719 0.0936 -5.0960 Dipole moment in unit cell = -0.0000 0.0000 -3.9903 D Electric field for dipole correction = 0.000000 -0.000000 0.001103 Ry/Bohr/e siesta: 2 -117986.0458 -117982.1555 -117982.2359 0.2126 -4.8571 Dipole moment in unit cell = -0.0000 0.0000 -7.3728 D Electric field for dipole correction = 0.000000 -0.000000 0.002038 Ry/Bohr/e siesta: 3 -117982.4604 -117982.5718 -117982.6054 0.1012 -5.1319 Dipole moment in unit cell = -0.0000 0.0000 -7.4232 D Electric field for dipole correction = 0.000000 -0.000000 0.002052 Ry/Bohr/e siesta: 4 -117982.4540 -117982.5716 -117982.6597 0.0876 -5.1288 Dipole moment in unit cell = -0.0000 0.0000 -7.3341 D Electric field for dipole correction = 0.000000 -0.000000 0.002027 Ry/Bohr/e siesta: 5 -117982.4868 -117982.5442 -117982.6309 0.1207 -5.1279 Dipole moment in unit cell = -0.0000 0.0000 -7.5749 D Electric field for dipole correction = 0.000000 -0.000000 0.002094 Ry/Bohr/e siesta: 6 -117982.4613 -117982.5211 -117982.6122 0.0944 -5.1113 Dipole moment in unit cell = -0.0000 0.0000 -7.6857 D Electric field for dipole correction = 0.000000 -0.000000 0.002124 Ry/Bohr/e siesta: 7 -117982.4396 -117982.5124 -117982.5974 0.0654 -5.1069 Dipole moment in unit cell = -0.0000 0.0000 -7.8396 D Electric field for dipole correction = 0.000000 -0.000000 0.002167 Ry/Bohr/e siesta: 8 -117982.4443 -117982.4612 -117982.5397 0.0512 -5.0922 Dipole moment in unit cell = -0.0000 0.0000 -7.7595 D Electric field for dipole correction = 0.000000 -0.000000 0.002145 Ry/Bohr/e siesta: 9 -117982.4416 -117982.4336 -117982.5075 0.0325 -5.0988 Dipole moment in unit cell = -0.0000 0.0000 -7.5870 D Electric field for dipole correction = 0.000000 -0.000000 0.002097 Ry/Bohr/e siesta: 10 -117982.4396 -117982.4222 -117982.4978 0.0428 -5.1147 Dipole moment in unit cell = -0.0000 0.0000 -7.6135 D Electric field for dipole correction = 0.000000 -0.000000 0.002104 Ry/Bohr/e siesta: 11 -117982.4290 -117982.4108 -117982.4903 0.0229 -5.1134 Dipole moment in unit cell = -0.0000 0.0000 -7.6411 D Electric field for dipole correction = 0.000000 -0.000000 0.002112 Ry/Bohr/e siesta: 12 -117982.4279 -117982.4077 -117982.4876 0.0256 -5.1118 Dipole moment in unit cell = -0.0000 0.0000 -7.6261 D Electric field for dipole correction = 0.000000 -0.000000 0.002108 Ry/Bohr/e siesta: 13 -117982.4271 -117982.4053 -117982.4850 0.0183 -5.1132 Dipole moment in unit cell = -0.0000 0.0000 -7.5994 D Electric field for dipole correction = 0.000000 -0.000000 0.002100 Ry/Bohr/e siesta: 14 -117982.4257 -117982.4010 -117982.4809 0.0324 -5.1149 Dipole moment in unit cell = -0.0000 0.0000 -7.6181 D Electric field for dipole correction = 0.000000 -0.000000 0.002106 Ry/Bohr/e siesta: 15 -117982.4250 -117982.4021 -117982.4823 0.0261 -5.1122 Dipole moment in unit cell = -0.0000 0.0000 -7.6420 D Electric field for dipole correction = 0.000000 -0.000000 0.002112 Ry/Bohr/e siesta: 16 -117982.4238 -117982.4017 -117982.4815 0.0289 -5.1086 Dipole moment in unit cell = -0.0000 0.0000 -7.6346 D Electric field for dipole correction = 0.000000 -0.000000 0.002110 Ry/Bohr/e siesta: 17 -117982.4229 -117982.4039 -117982.4838 0.0155 -5.1094 Dipole moment in unit cell = -0.0000 0.0000 -7.6331 D Electric field for dipole correction = 0.000000 -0.000000 0.002110 Ry/Bohr/e siesta: 18 -117982.4227 -117982.4049 -117982.4851 0.0106 -5.1098 Dipole moment in unit cell = -0.0000 0.0000 -7.6506 D Electric field for dipole correction = 0.000000 -0.000000 0.002115 Ry/Bohr/e siesta: 19 -117982.4228 -117982.4068 -117982.4871 0.0036 -5.1097 Dipole moment in unit cell = -0.0000 0.0000 -7.6470 D Electric field for dipole correction = 0.000000 -0.000000 0.002114 Ry/Bohr/e siesta: 20 -117982.4228 -117982.4082 -117982.4877 0.0041 -5.1108 Dipole moment in unit cell = -0.0000 0.0000 -7.6414 D Electric field for dipole correction = 0.000000 -0.000000 0.002112 Ry/Bohr/e siesta: 21 -117982.4227 -117982.4105 -117982.4901 0.0028 -5.1117 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: 22 -117982.4225 -117982.4132 -117982.4929 0.0021 -5.1124 Dipole moment in unit cell = -0.0000 0.0000 -7.6392 D Electric field for dipole correction = 0.000000 -0.000000 0.002111 Ry/Bohr/e siesta: 23 -117982.4225 -117982.4129 -117982.4928 0.0020 -5.1121 Dipole moment in unit cell = -0.0000 0.0000 -7.6405 D Electric field for dipole correction = 0.000000 -0.000000 0.002112 Ry/Bohr/e siesta: 24 -117982.4224 -117982.4136 -117982.4936 0.0016 -5.1118 Dipole moment in unit cell = -0.0000 0.0000 -7.6455 D Electric field for dipole correction = 0.000000 -0.000000 0.002113 Ry/Bohr/e siesta: 25 -117982.4224 -117982.4158 -117982.4958 0.0014 -5.1112 Dipole moment in unit cell = -0.0000 0.0000 -7.6487 D Electric field for dipole correction = 0.000000 -0.000000 0.002114 Ry/Bohr/e siesta: 26 -117982.4223 -117982.4169 -117982.4968 0.0012 -5.1108 Dipole moment in unit cell = -0.0000 0.0000 -7.6496 D Electric field for dipole correction = 0.000000 -0.000000 0.002114 Ry/Bohr/e siesta: 27 -117982.4222 -117982.4175 -117982.4975 0.0011 -5.1106 Dipole moment in unit cell = -0.0000 0.0000 -7.6492 D Electric field for dipole correction = 0.000000 -0.000000 0.002114 Ry/Bohr/e siesta: 28 -117982.4222 -117982.4177 -117982.4977 0.0009 -5.1106 Dipole moment in unit cell = -0.0000 0.0000 -7.6443 D Electric field for dipole correction = 0.000000 -0.000000 0.002113 Ry/Bohr/e siesta: 29 -117982.4222 -117982.4187 -117982.4987 0.0007 -5.1114 Dipole moment in unit cell = -0.0000 0.0000 -7.6435 D Electric field for dipole correction = 0.000000 -0.000000 0.002113 Ry/Bohr/e siesta: 30 -117982.4221 -117982.4189 -117982.4989 0.0006 -5.1115 Dipole moment in unit cell = -0.0000 0.0000 -7.6401 D Electric field for dipole correction = 0.000000 -0.000000 0.002112 Ry/Bohr/e siesta: 31 -117982.4222 -117982.4211 -117982.5012 0.0003 -5.1117 Dipole moment in unit cell = -0.0000 0.0000 -7.6403 D Electric field for dipole correction = 0.000000 -0.000000 0.002112 Ry/Bohr/e siesta: E_KS(eV) = -117982.4211 siesta: Atomic forces (eV/Ang): 1 0.119987 0.442173 -0.019710 2 -0.196498 -0.075710 0.046035 3 0.126884 0.934602 -0.014913 4 -0.015619 -0.456168 -0.178052 5 -0.157803 -0.112628 0.065890 6 0.617677 -0.495693 0.096174 7 0.609578 -0.040878 0.273581 8 0.084100 0.078274 0.033512 9 -0.253566 0.579048 -0.268175 10 0.065257 0.369455 -0.027771 11 -0.010537 -0.218042 -0.053954 12 0.450667 -0.261349 0.004931 13 -0.147558 0.195418 -0.009821 14 0.184936 -0.003115 -0.053402 15 -0.044170 -0.583010 0.078017 16 -0.206099 -0.435828 0.065119 17 -0.148770 -0.230251 -0.143360 18 0.163604 0.050093 0.017525 19 -0.197194 0.088380 -0.017953 20 -0.381166 -0.084901 0.153780 21 -0.105057 -0.153716 -0.006362 22 -0.440779 -0.094919 0.509442 23 0.084999 0.068989 0.061991 24 -0.184454 0.591774 -0.090136 25 0.140684 0.099795 0.086267 26 0.059925 -0.222075 -0.035388 27 -0.306248 0.306473 0.102459 28 -0.121247 -0.450417 -0.136668 29 -0.020065 0.151815 0.093987 30 0.059735 -0.358208 0.009856 31 0.067046 0.181789 -0.090165 32 0.055536 0.353542 -0.030119 33 -0.055518 -0.063134 -0.026003 34 0.021290 -0.003420 -1.427791 35 -0.066693 -0.146739 -0.139002 36 -0.094497 -0.018399 0.162567 37 -0.163751 -0.322891 0.418268 38 -0.047393 0.218568 0.091208 39 0.124735 0.080449 -0.081507 40 -0.000672 0.135909 -0.047204 41 0.102033 -0.184763 -0.103025 42 0.058602 0.060045 -0.019217 43 0.031991 -0.025972 0.108053 44 -0.055102 -0.053365 0.006054 45 0.125866 0.087010 -0.116127 46 0.247635 -0.062949 0.132562 47 0.000977 -0.238112 0.003582 48 -0.116843 0.340816 -0.036338 49 0.011206 -0.023459 -1.074334 50 0.040059 -0.007503 0.298248 51 0.033366 0.241135 0.510656 52 -0.029476 -0.002630 0.310015 53 0.002773 0.084427 0.364322 54 -0.018787 -0.058501 0.231580 55 0.046539 0.091651 0.466412 56 0.010767 -0.076160 0.576895 57 0.002831 0.142689 0.537908 58 0.256396 -0.012822 0.388909 59 -0.046048 0.083824 0.540230 60 -0.271693 -0.178038 0.898293 61 -0.016028 0.032918 0.089453 62 -0.129495 0.091823 0.082984 63 -0.020333 0.018184 0.136241 64 0.083306 0.018002 0.041393 65 0.043057 0.039528 0.083244 66 0.051324 0.022838 -0.207833 67 0.117996 -0.150685 -0.104089 68 0.023667 0.103095 -0.031839 69 0.004890 -0.165408 -0.125227 70 0.009633 0.144767 -0.118047 71 -0.142580 -0.138994 -0.199107 72 -0.031430 -0.002737 -0.015145 73 0.008964 0.006346 -0.046603 74 0.030377 0.001034 0.028279 75 0.003530 0.004966 -0.057593 76 -0.012724 0.018147 -0.011306 77 -0.007662 0.002686 -0.056737 78 -0.012860 0.000151 0.016494 79 -0.017341 0.025703 0.021095 80 -0.008270 -0.027838 0.024120 81 0.005237 0.033150 0.053457 82 -0.000476 -0.026413 0.032602 83 0.011402 0.021166 0.018297 84 0.010010 -0.011614 0.002038 85 0.001117 0.012250 0.094922 86 0.001553 0.048568 0.054870 87 0.003963 0.025592 0.110662 88 0.008543 0.043059 0.072809 89 -0.007027 0.020201 0.105608 90 -0.012682 0.052235 0.097222 91 0.012226 -0.025153 -0.122867 92 0.003371 -0.003752 -0.107675 93 -0.011552 -0.027807 -0.126231 94 -0.011244 -0.009946 -0.107539 95 -0.001429 -0.023421 -0.109935 96 0.007420 -0.000395 -0.097830 97 -0.001402 0.025480 0.151765 98 -0.002108 0.018734 0.160941 99 -0.000322 0.028496 0.157855 100 0.000355 0.019269 0.164702 101 0.002279 0.024887 0.151820 102 0.003248 0.016603 0.161306 103 0.004254 -0.015347 0.023173 104 0.004701 -0.020396 0.014279 105 -0.001118 -0.015842 0.016200 106 -0.002204 -0.021026 0.010539 107 -0.002850 -0.014237 0.021118 108 -0.001335 -0.019937 0.018379 109 0.000257 -0.171014 -0.166315 110 -0.000098 -0.168754 -0.171905 111 0.002163 -0.169280 -0.167672 112 0.001532 -0.167420 -0.173627 113 -0.003447 -0.169611 -0.168625 114 -0.002274 -0.167357 -0.174269 115 0.000149 0.066200 -0.205840 116 -0.001801 0.072950 -0.204633 117 -0.002521 0.064998 -0.201772 118 -0.001801 0.071392 -0.203068 119 0.002142 0.063295 -0.203916 120 0.001786 0.071990 -0.202988 121 -0.000188 0.068098 -0.342880 122 -0.000156 0.065632 -0.339102 123 0.000745 0.069214 -0.336613 124 0.000693 0.066368 -0.335529 125 -0.000622 0.067271 -0.350087 126 -0.000349 0.064517 -0.350183 127 -0.000059 -0.029898 -0.205392 128 0.000091 -0.030691 -0.207532 129 0.000139 -0.030634 -0.210265 130 -0.000026 -0.031051 -0.209765 131 -0.000083 -0.028766 -0.197019 132 -0.000143 -0.028896 -0.195979 133 0.009253 -0.109510 0.946827 ---------------------------------------- Tot 0.111712 0.010344 -0.508055 ---------------------------------------- Max 1.427791 Res 0.203595 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.427791 constrained Stress-tensor-Voigt (kbar): -17.94 -16.66 -9.00 -0.61 -0.67 -0.33 (Free)E + p*V (eV/cell) -117934.4207 Target enthalpy (eV/cell) -117982.5012 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 1.850 -0.027 1.625 1.899 1.670 -0.078 -0.139 -0.077 0.007 0.006 0.004 0.006 0.006 2 6.739 1.846 -0.026 1.642 1.884 1.651 -0.076 -0.134 -0.077 0.006 0.006 0.003 0.006 0.007 3 6.738 1.855 -0.028 1.641 1.909 1.616 -0.072 -0.132 -0.077 0.006 0.005 0.004 0.005 0.006 4 6.748 1.797 -0.012 1.692 1.819 1.699 -0.085 -0.099 -0.085 0.007 0.005 0.003 0.003 0.004 5 6.737 1.851 -0.027 1.655 1.893 1.625 -0.076 -0.136 -0.076 0.006 0.006 0.004 0.006 0.007 6 6.756 1.851 -0.030 1.637 1.882 1.673 -0.078 -0.128 -0.078 0.006 0.005 0.004 0.005 0.007 7 6.787 1.871 -0.046 1.706 1.812 1.720 -0.097 -0.109 -0.100 0.007 0.006 0.005 0.006 0.009 8 6.746 1.851 -0.028 1.661 1.889 1.635 -0.081 -0.136 -0.074 0.007 0.006 0.004 0.006 0.006 9 6.748 1.791 -0.009 1.693 1.840 1.673 -0.079 -0.103 -0.082 0.003 0.004 0.003 0.006 0.008 10 6.742 1.847 -0.025 1.673 1.882 1.625 -0.079 -0.135 -0.074 0.007 0.006 0.004 0.006 0.007 11 6.733 1.850 -0.026 1.651 1.900 1.619 -0.075 -0.137 -0.076 0.006 0.006 0.003 0.006 0.007 12 6.784 1.795 -0.012 1.673 1.845 1.724 -0.076 -0.100 -0.089 0.007 0.005 0.004 0.005 0.004 25 6.807 1.859 -0.042 1.752 1.759 1.753 -0.101 -0.109 -0.098 0.006 0.008 0.006 0.008 0.006 26 6.800 1.861 -0.042 1.747 1.753 1.755 -0.100 -0.107 -0.100 0.006 0.007 0.005 0.008 0.006 27 6.809 1.869 -0.048 1.715 1.823 1.739 -0.104 -0.119 -0.100 0.009 0.006 0.006 0.006 0.006 28 6.797 1.859 -0.040 1.743 1.750 1.755 -0.097 -0.107 -0.101 0.006 0.007 0.006 0.008 0.007 29 6.804 1.859 -0.041 1.746 1.760 1.750 -0.100 -0.108 -0.096 0.007 0.008 0.006 0.008 0.006 30 6.798 1.857 -0.039 1.737 1.764 1.751 -0.097 -0.109 -0.100 0.006 0.008 0.005 0.008 0.007 31 6.795 1.860 -0.040 1.753 1.746 1.750 -0.100 -0.107 -0.099 0.006 0.008 0.005 0.007 0.006 32 6.793 1.857 -0.039 1.753 1.763 1.729 -0.099 -0.107 -0.097 0.007 0.007 0.005 0.007 0.006 33 6.794 1.860 -0.041 1.753 1.751 1.740 -0.098 -0.107 -0.098 0.006 0.007 0.006 0.007 0.006 34 6.781 1.830 -0.032 1.777 1.729 1.760 -0.102 -0.101 -0.108 0.006 0.004 0.007 0.005 0.006 35 6.798 1.860 -0.041 1.755 1.753 1.745 -0.100 -0.107 -0.099 0.006 0.008 0.005 0.007 0.006 36 6.817 1.863 -0.048 1.735 1.840 1.720 -0.104 -0.120 -0.103 0.007 0.006 0.006 0.006 0.008 49 6.846 1.857 -0.047 1.785 1.759 1.779 -0.111 -0.101 -0.111 0.007 0.008 0.006 0.008 0.007 50 6.820 1.855 -0.042 1.769 1.751 1.765 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.819 1.855 -0.042 1.766 1.745 1.773 -0.104 -0.102 -0.105 0.007 0.007 0.006 0.008 0.007 52 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 53 6.819 1.855 -0.042 1.766 1.756 1.762 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 54 6.820 1.855 -0.042 1.768 1.754 1.763 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.815 1.855 -0.041 1.758 1.758 1.762 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.815 1.855 -0.041 1.758 1.762 1.759 -0.102 -0.109 -0.101 0.007 0.008 0.006 0.008 0.007 57 6.813 1.855 -0.041 1.758 1.758 1.760 -0.102 -0.108 -0.102 0.006 0.008 0.006 0.008 0.007 58 6.820 1.856 -0.043 1.770 1.748 1.768 -0.105 -0.105 -0.104 0.007 0.008 0.006 0.008 0.007 59 6.811 1.855 -0.041 1.756 1.758 1.759 -0.101 -0.108 -0.101 0.007 0.008 0.006 0.008 0.007 60 6.807 1.856 -0.041 1.764 1.743 1.759 -0.102 -0.105 -0.101 0.007 0.007 0.006 0.007 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 1.772 1.763 1.768 -0.108 -0.106 -0.106 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 -0.107 -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 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 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 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 6.817 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 82 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 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 -0.042 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 1.788 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 1.788 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 1.787 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 1.736 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 1.731 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 1.736 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 11.138 0.338 0.232 1.964 1.977 1.967 1.978 1.957 0.009 0.008 0.009 0.007 0.009 0.229 0.229 0.224 14 11.129 0.304 0.258 1.959 1.969 1.961 1.971 1.953 0.010 0.009 0.011 0.010 0.010 0.229 0.240 0.234 15 11.180 0.440 0.216 1.968 1.983 1.968 1.990 1.966 0.011 0.006 0.003 0.003 0.010 0.236 0.174 0.206 16 11.122 0.320 0.245 1.953 1.979 1.964 1.975 1.963 0.010 0.008 0.010 0.009 0.010 0.217 0.228 0.230 17 11.130 0.324 0.244 1.963 1.976 1.968 1.977 1.956 0.010 0.008 0.010 0.008 0.010 0.224 0.228 0.224 18 11.113 0.300 0.259 1.952 1.976 1.965 1.974 1.959 0.011 0.009 0.011 0.009 0.010 0.223 0.230 0.226 19 11.132 0.325 0.247 1.950 1.975 1.960 1.973 1.956 0.011 0.009 0.011 0.009 0.011 0.230 0.233 0.231 20 11.144 0.328 0.244 1.971 1.974 1.973 1.977 1.955 0.009 0.007 0.010 0.007 0.010 0.225 0.232 0.224 21 11.144 0.337 0.241 1.948 1.974 1.966 1.973 1.963 0.010 0.009 0.011 0.009 0.011 0.233 0.234 0.225 22 11.141 0.087 0.408 1.976 1.977 1.982 1.973 1.978 0.006 0.006 0.004 0.005 0.006 0.250 0.245 0.238 23 11.133 0.320 0.248 1.950 1.972 1.965 1.971 1.962 0.010 0.010 0.011 0.009 0.011 0.231 0.237 0.227 24 11.156 0.434 0.211 1.970 1.986 1.969 1.984 1.968 0.010 0.004 0.002 0.005 0.011 0.212 0.163 0.226 37 11.188 0.284 0.285 1.976 1.980 1.968 1.977 1.975 0.005 0.005 0.006 0.005 0.006 0.234 0.243 0.242 38 11.181 0.367 0.219 1.974 1.979 1.972 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.232 0.224 0.229 39 11.200 0.355 0.241 1.974 1.979 1.973 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.218 0.230 0.247 40 11.181 0.357 0.225 1.972 1.978 1.972 1.979 1.976 0.006 0.006 0.007 0.005 0.006 0.235 0.226 0.231 41 11.186 0.355 0.228 1.975 1.977 1.974 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.232 0.227 0.236 42 11.172 0.356 0.224 1.974 1.979 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.231 0.223 0.229 43 11.187 0.371 0.218 1.975 1.978 1.973 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.231 0.222 0.234 44 11.198 0.394 0.204 1.976 1.980 1.974 1.980 1.972 0.007 0.005 0.008 0.006 0.007 0.230 0.228 0.228 45 11.189 0.373 0.218 1.974 1.978 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.232 0.222 0.234 46 11.211 0.412 0.202 1.979 1.978 1.973 1.977 1.974 0.006 0.007 0.009 0.007 0.006 0.236 0.223 0.223 47 11.190 0.371 0.217 1.973 1.979 1.974 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.226 0.229 0.236 48 11.201 0.363 0.235 1.977 1.977 1.972 1.980 1.975 0.006 0.006 0.008 0.006 0.005 0.240 0.230 0.222 61 11.170 0.331 0.237 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 62 11.158 0.320 0.241 1.976 1.979 1.973 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.228 0.225 0.232 63 11.167 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 0.227 0.233 64 11.171 0.331 0.237 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.230 0.233 65 11.172 0.332 0.236 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.229 0.233 66 11.182 0.332 0.239 1.976 1.980 1.972 1.981 1.976 0.005 0.004 0.006 0.004 0.006 0.232 0.236 0.234 67 11.174 0.342 0.230 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.233 0.229 0.227 68 11.171 0.342 0.230 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.228 0.231 69 11.168 0.338 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.232 0.227 0.226 70 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 0.229 0.229 0.231 71 11.174 0.336 0.235 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.230 0.228 72 11.172 0.343 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.227 0.230 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 11.171 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 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 11.171 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 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 0.231 91 11.183 0.372 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 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 0.229 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 0.201 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 2.134 0.470 0.034 0.176 0.275 0.161 0.126 0.057 0.143 0.150 0.129 0.103 0.145 0.165 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1549 MB siesta: ============================== Begin CG move = 92 ============================== outcoor: Atomic coordinates (fractional): 0.48722477 0.41972255 0.37803517 1 1 O 0.48040736 0.92045534 0.37409199 1 2 O 0.98613054 0.14890791 0.38202047 1 3 O 0.99036548 0.65536273 0.37812957 1 4 O 0.65635467 0.17059818 0.37548138 1 5 O 0.63413695 0.67989249 0.38266418 1 6 O 0.82739927 0.42599628 0.37614027 1 7 O 0.81744184 0.91130124 0.37587183 1 8 O 0.14651034 0.42954838 0.37906838 1 9 O 0.15239413 0.91129722 0.37706212 1 10 O 0.31861476 0.17317532 0.37607709 1 11 O 0.30479954 0.66328103 0.37823387 1 12 O 0.65233861 0.33769403 0.36695841 2 13 Zn 0.64792390 0.83713110 0.36572008 2 14 Zn 0.99223443 0.31637149 0.38359404 2 15 Zn 0.98586949 0.83222146 0.36701856 2 16 Zn 0.31820501 0.34079259 0.36742497 2 17 Zn 0.31758877 0.82967131 0.36675678 2 18 Zn 0.48605979 0.08846314 0.36583945 2 19 Zn 0.48394491 0.58683764 0.36766370 2 20 Zn 0.15746850 0.07875186 0.36766930 2 21 Zn -0.04866308 0.49320573 0.34648594 2 22 Zn 0.81858495 0.07910523 0.36622089 2 23 Zn 0.79996139 0.59621113 0.38669468 2 24 Zn 0.64598848 0.33459283 0.32357318 1 25 O 0.65225480 0.83179798 0.32268831 1 26 O 0.98377646 0.34098287 0.32296829 1 27 O 0.98575773 0.83730505 0.32375105 1 28 O 0.31903874 0.33370927 0.32369603 1 29 O 0.31384958 0.83072003 0.32300236 1 30 O 0.48451382 0.08114623 0.32231034 1 31 O 0.48011444 0.58705070 0.32391420 1 32 O 0.14993863 0.08741301 0.32363299 1 33 O 0.13932619 0.57898928 0.33019973 1 34 O 0.81902032 0.08816774 0.32309052 1 35 O 0.82376607 0.58146862 0.32016987 1 36 O 0.80622726 0.41095297 0.30698325 2 37 Zn 0.81769853 0.92030369 0.30952012 2 38 Zn 0.15580392 0.41239384 0.30935523 2 39 Zn 0.15103163 0.92136198 0.30971664 2 40 Zn 0.48243876 0.42088007 0.30973345 2 41 Zn 0.48326784 0.91279149 0.30951436 2 42 Zn 0.64972788 0.16843007 0.30902084 2 43 Zn 0.65052094 0.66430065 0.30910704 2 44 Zn 0.31796918 0.16677708 0.30930152 2 45 Zn 0.30934058 0.66421353 0.30938503 2 46 Zn 0.98480124 0.17242884 0.30941940 2 47 Zn 0.98747535 0.67458243 0.30784768 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 0.15541221 0.58676233 0.37125777 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: 93 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = -0.0000 0.0000 -6.8820 D Electric field for dipole correction = 0.000000 -0.000000 0.001902 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117982.6647 -117982.3363 -117982.4164 0.0766 -5.1513 Dipole moment in unit cell = -0.0000 0.0000 -49.3107 D Electric field for dipole correction = 0.000000 -0.000000 0.013630 Ry/Bohr/e siesta: 2 -118421.5465 -117974.0979 -117974.1868 5.9692 -2.2491 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: 3 -117982.5732 -117982.3178 -117982.4769 0.0750 -5.1280 Dipole moment in unit cell = -0.0000 0.0000 -7.4662 D Electric field for dipole correction = 0.000000 -0.000000 0.002064 Ry/Bohr/e siesta: 4 -117982.5619 -117982.3112 -117982.3980 0.0732 -5.1158 Dipole moment in unit cell = -0.0000 0.0000 -7.6407 D Electric field for dipole correction = 0.000000 -0.000000 0.002112 Ry/Bohr/e siesta: 5 -117982.5562 -117982.3063 -117982.3892 0.0687 -5.1008 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: 6 -117982.5530 -117982.3096 -117982.3893 0.0645 -5.1002 Dipole moment in unit cell = -0.0000 0.0000 -7.4946 D Electric field for dipole correction = 0.000000 -0.000000 0.002072 Ry/Bohr/e siesta: 7 -117982.5420 -117982.3464 -117982.4259 0.0407 -5.1304 Dipole moment in unit cell = -0.0000 0.0000 -7.5629 D Electric field for dipole correction = 0.000000 -0.000000 0.002090 Ry/Bohr/e siesta: 8 -117982.5421 -117982.3623 -117982.4465 0.0236 -5.1312 Dipole moment in unit cell = -0.0000 0.0000 -7.6878 D Electric field for dipole correction = 0.000000 -0.000000 0.002125 Ry/Bohr/e siesta: 9 -117982.5465 -117982.3770 -117982.4595 0.0329 -5.1228 Dipole moment in unit cell = -0.0000 0.0000 -7.6847 D Electric field for dipole correction = 0.000000 -0.000000 0.002124 Ry/Bohr/e siesta: 10 -117982.5453 -117982.3789 -117982.4583 0.0192 -5.1231 Dipole moment in unit cell = -0.0000 0.0000 -7.6376 D Electric field for dipole correction = 0.000000 -0.000000 0.002111 Ry/Bohr/e siesta: 11 -117982.5416 -117982.4017 -117982.4812 0.0181 -5.1265 Dipole moment in unit cell = -0.0000 0.0000 -7.6534 D Electric field for dipole correction = 0.000000 -0.000000 0.002115 Ry/Bohr/e siesta: 12 -117982.5404 -117982.4174 -117982.4989 0.0127 -5.1214 Dipole moment in unit cell = -0.0000 0.0000 -7.6892 D Electric field for dipole correction = 0.000000 -0.000000 0.002125 Ry/Bohr/e siesta: 13 -117982.5400 -117982.4259 -117982.5064 0.0079 -5.1144 Dipole moment in unit cell = -0.0000 0.0000 -7.6760 D Electric field for dipole correction = 0.000000 -0.000000 0.002122 Ry/Bohr/e siesta: 14 -117982.5390 -117982.4400 -117982.5196 0.0102 -5.1146 Dipole moment in unit cell = -0.0000 0.0000 -7.6597 D Electric field for dipole correction = 0.000000 -0.000000 0.002117 Ry/Bohr/e siesta: 15 -117982.5386 -117982.4477 -117982.5274 0.0113 -5.1157 Dipole moment in unit cell = -0.0000 0.0000 -7.6333 D Electric field for dipole correction = 0.000000 -0.000000 0.002110 Ry/Bohr/e siesta: 16 -117982.5376 -117982.4739 -117982.5539 0.0030 -5.1179 Dipole moment in unit cell = -0.0000 0.0000 -7.6369 D Electric field for dipole correction = 0.000000 -0.000000 0.002111 Ry/Bohr/e siesta: 17 -117982.5377 -117982.4764 -117982.5568 0.0030 -5.1173 Dipole moment in unit cell = -0.0000 0.0000 -7.6419 D Electric field for dipole correction = 0.000000 -0.000000 0.002112 Ry/Bohr/e siesta: 18 -117982.5369 -117982.4966 -117982.5770 0.0016 -5.1158 Dipole moment in unit cell = -0.0000 0.0000 -7.6502 D Electric field for dipole correction = 0.000000 -0.000000 0.002115 Ry/Bohr/e siesta: 19 -117982.5370 -117982.4995 -117982.5802 0.0020 -5.1149 Dipole moment in unit cell = -0.0000 0.0000 -7.6536 D Electric field for dipole correction = 0.000000 -0.000000 0.002115 Ry/Bohr/e siesta: 20 -117982.5371 -117982.5063 -117982.5868 0.0012 -5.1147 Dipole moment in unit cell = -0.0000 0.0000 -7.6510 D Electric field for dipole correction = 0.000000 -0.000000 0.002115 Ry/Bohr/e siesta: 21 -117982.5371 -117982.5075 -117982.5880 0.0011 -5.1149 Dipole moment in unit cell = -0.0000 0.0000 -7.6481 D Electric field for dipole correction = 0.000000 -0.000000 0.002114 Ry/Bohr/e siesta: 22 -117982.5371 -117982.5072 -117982.5877 0.0009 -5.1153 Dipole moment in unit cell = -0.0000 0.0000 -7.6477 D Electric field for dipole correction = 0.000000 -0.000000 0.002114 Ry/Bohr/e siesta: 23 -117982.5371 -117982.5106 -117982.5911 0.0011 -5.1156 Dipole moment in unit cell = -0.0000 0.0000 -7.6486 D Electric field for dipole correction = 0.000000 -0.000000 0.002114 Ry/Bohr/e siesta: 24 -117982.5372 -117982.5171 -117982.5976 0.0007 -5.1161 Dipole moment in unit cell = -0.0000 0.0000 -7.6476 D Electric field for dipole correction = 0.000000 -0.000000 0.002114 Ry/Bohr/e siesta: 25 -117982.5371 -117982.5181 -117982.5986 0.0008 -5.1163 Dipole moment in unit cell = -0.0000 0.0000 -7.6490 D Electric field for dipole correction = 0.000000 -0.000000 0.002114 Ry/Bohr/e siesta: 26 -117982.5371 -117982.5207 -117982.6012 0.0004 -5.1162 Dipole moment in unit cell = -0.0000 0.0000 -7.6489 D Electric field for dipole correction = 0.000000 -0.000000 0.002114 Ry/Bohr/e siesta: E_KS(eV) = -117982.5217 siesta: Atomic forces (eV/Ang): 1 0.002399 0.201520 -0.059519 2 0.019523 0.054032 0.013083 3 0.065802 0.478537 -0.019322 4 0.060004 -0.395985 -0.170575 5 -0.120089 -0.152382 0.033768 6 0.305350 -0.258732 0.046587 7 0.314921 -0.111949 0.495583 8 0.052583 0.125499 0.031697 9 -0.215515 0.383669 -0.218557 10 -0.038248 0.295771 -0.009389 11 -0.066261 -0.162651 -0.035830 12 0.350882 -0.209571 -0.050102 13 -0.093110 0.076607 0.019806 14 0.109229 -0.006063 -0.053939 15 -0.010301 0.187956 0.017427 16 -0.132696 -0.459523 0.064674 17 0.005488 -0.163250 0.031898 18 0.055692 -0.072206 0.006865 19 -0.111563 0.055869 -0.005840 20 -0.300520 0.067749 0.091738 21 -0.060977 0.007376 0.036333 22 -0.245592 0.094462 0.263557 23 0.036529 0.011663 0.059334 24 0.026344 0.248533 -0.130712 25 0.103044 0.003560 0.057336 26 0.035848 -0.149691 0.034162 27 -0.269428 0.194611 0.064950 28 -0.114402 -0.301517 -0.105403 29 0.003540 0.074382 0.106233 30 0.029204 -0.257898 -0.014028 31 0.007117 0.125237 -0.063112 32 -0.018705 0.151436 -0.028175 33 -0.029410 0.048322 0.028323 34 0.123749 0.046753 -0.268147 35 -0.035612 -0.085077 -0.094420 36 0.099280 -0.040664 -0.033356 37 -0.061042 -0.125090 0.279329 38 0.017815 0.102681 0.082382 39 0.081612 0.047778 -0.183720 40 0.060565 0.035005 -0.071723 41 0.089423 -0.067829 -0.079192 42 -0.009995 -0.012083 0.042990 43 0.064002 0.089223 0.077416 44 0.057116 -0.087113 0.068276 45 0.028605 0.056570 -0.046083 46 0.061270 -0.063693 0.105256 47 0.014240 -0.182267 0.009416 48 -0.249743 0.171270 -0.002077 49 -0.009277 -0.027816 -0.829781 50 0.038751 -0.003691 0.279340 51 0.044351 0.208862 0.476286 52 -0.023305 -0.006774 0.322196 53 0.003991 0.085267 0.371968 54 -0.021002 -0.048633 0.210761 55 0.039352 0.093604 0.483628 56 0.003807 -0.066008 0.524277 57 0.001779 0.133523 0.533026 58 0.220785 0.003593 0.318363 59 -0.035455 0.070667 0.526331 60 -0.237678 -0.164301 0.863538 61 -0.013638 0.036989 0.093167 62 -0.117264 0.076897 0.097483 63 -0.011243 0.022626 0.127736 64 0.068267 0.027887 0.037972 65 0.032510 0.038838 0.088055 66 0.054583 0.010190 -0.168727 67 0.088164 -0.131528 -0.094162 68 0.016560 0.080499 -0.027477 69 0.012765 -0.143179 -0.099490 70 0.007968 0.133639 -0.116855 71 -0.118654 -0.128807 -0.186477 72 -0.023347 -0.006084 -0.017727 73 0.007770 0.005616 -0.049216 74 0.027397 0.003323 0.020213 75 0.003151 0.004372 -0.056292 76 -0.009935 0.016806 -0.016042 77 -0.005918 0.002530 -0.056670 78 -0.012697 0.003220 0.005069 79 -0.012287 0.021581 0.015993 80 -0.006647 -0.023859 0.020154 81 0.003658 0.029729 0.040762 82 -0.000690 -0.023227 0.027945 83 0.008337 0.019391 0.014125 84 0.008725 -0.010175 0.002603 85 0.000567 0.016776 0.097027 86 0.002733 0.045932 0.059349 87 0.002959 0.028294 0.109865 88 0.006143 0.040713 0.078008 89 -0.005523 0.022224 0.106649 90 -0.011577 0.049018 0.098272 91 0.009860 -0.023980 -0.116441 92 0.002978 -0.005247 -0.106794 93 -0.008937 -0.027706 -0.121540 94 -0.009437 -0.010172 -0.106633 95 -0.001716 -0.023306 -0.108854 96 0.005988 -0.001868 -0.098405 97 -0.001139 0.024766 0.151923 98 -0.001582 0.019260 0.159951 99 -0.000284 0.027472 0.157095 100 0.000077 0.019900 0.163240 101 0.001956 0.024311 0.152069 102 0.002985 0.017369 0.160792 103 0.003754 -0.015235 0.021686 104 0.004300 -0.020057 0.014275 105 -0.001077 -0.015773 0.015325 106 -0.001973 -0.020507 0.010871 107 -0.002422 -0.014305 0.019457 108 -0.001211 -0.019454 0.018112 109 0.000218 -0.170874 -0.166860 110 -0.000231 -0.169004 -0.171754 111 0.001844 -0.169289 -0.168069 112 0.001349 -0.167869 -0.172988 113 -0.003061 -0.169497 -0.168869 114 -0.001933 -0.167812 -0.173874 115 0.000207 0.066675 -0.205490 116 -0.001680 0.072351 -0.204759 117 -0.002272 0.065600 -0.202012 118 -0.001639 0.070894 -0.203617 119 0.001839 0.063903 -0.204084 120 0.001522 0.071447 -0.203264 121 -0.000172 0.068010 -0.342037 122 -0.000118 0.065940 -0.338400 123 0.000683 0.069130 -0.335880 124 0.000591 0.066672 -0.334890 125 -0.000544 0.067197 -0.349384 126 -0.000286 0.064802 -0.349553 127 -0.000062 -0.030002 -0.205878 128 0.000096 -0.030743 -0.208046 129 0.000132 -0.030753 -0.210755 130 -0.000040 -0.031120 -0.210284 131 -0.000074 -0.028885 -0.197518 132 -0.000135 -0.028976 -0.196492 133 -0.034909 -0.030627 -0.139411 ---------------------------------------- Tot 0.090346 0.141996 -0.521602 ---------------------------------------- Max 0.863538 Res 0.148471 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.495583 constrained Stress-tensor-Voigt (kbar): -18.05 -16.90 -8.41 -0.45 -0.58 -0.25 (Free)E + p*V (eV/cell) -117934.7706 Target enthalpy (eV/cell) -117982.6021 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 6.750 1.851 -0.028 1.626 1.896 1.671 -0.077 -0.139 -0.078 0.007 0.006 0.004 0.006 0.006 2 6.738 1.846 -0.026 1.644 1.882 1.650 -0.077 -0.133 -0.077 0.006 0.006 0.003 0.006 0.007 3 6.746 1.854 -0.029 1.643 1.909 1.625 -0.071 -0.132 -0.079 0.007 0.005 0.004 0.005 0.006 4 6.752 1.797 -0.012 1.696 1.820 1.697 -0.086 -0.100 -0.085 0.007 0.005 0.003 0.003 0.005 5 6.735 1.852 -0.027 1.654 1.890 1.626 -0.076 -0.136 -0.076 0.006 0.006 0.004 0.006 0.007 6 6.761 1.851 -0.030 1.640 1.884 1.672 -0.079 -0.128 -0.077 0.007 0.005 0.004 0.005 0.007 7 6.789 1.871 -0.046 1.705 1.818 1.721 -0.099 -0.110 -0.101 0.007 0.006 0.005 0.006 0.009 8 6.748 1.851 -0.029 1.664 1.888 1.635 -0.081 -0.136 -0.073 0.007 0.006 0.004 0.006 0.006 9 6.753 1.790 -0.009 1.695 1.838 1.680 -0.081 -0.102 -0.083 0.003 0.004 0.003 0.006 0.008 10 6.744 1.847 -0.026 1.675 1.881 1.626 -0.079 -0.136 -0.074 0.007 0.006 0.004 0.006 0.007 11 6.735 1.850 -0.026 1.653 1.899 1.621 -0.076 -0.137 -0.076 0.006 0.006 0.003 0.006 0.007 12 6.786 1.795 -0.012 1.678 1.841 1.726 -0.077 -0.099 -0.090 0.007 0.005 0.004 0.005 0.004 25 6.806 1.860 -0.043 1.752 1.758 1.753 -0.101 -0.109 -0.097 0.006 0.008 0.006 0.008 0.006 26 6.800 1.861 -0.042 1.748 1.754 1.754 -0.100 -0.108 -0.100 0.006 0.007 0.005 0.008 0.006 27 6.809 1.871 -0.049 1.715 1.824 1.738 -0.104 -0.120 -0.100 0.009 0.006 0.006 0.006 0.006 28 6.798 1.859 -0.040 1.746 1.749 1.755 -0.097 -0.107 -0.101 0.006 0.007 0.006 0.008 0.007 29 6.805 1.859 -0.041 1.748 1.759 1.752 -0.100 -0.108 -0.097 0.007 0.008 0.006 0.008 0.007 30 6.795 1.857 -0.039 1.739 1.759 1.750 -0.097 -0.107 -0.100 0.006 0.008 0.005 0.008 0.007 31 6.797 1.860 -0.041 1.753 1.748 1.750 -0.100 -0.107 -0.099 0.006 0.008 0.005 0.007 0.006 32 6.794 1.857 -0.039 1.753 1.761 1.732 -0.099 -0.107 -0.097 0.007 0.007 0.005 0.007 0.006 33 6.795 1.860 -0.041 1.752 1.754 1.740 -0.098 -0.107 -0.098 0.006 0.007 0.005 0.007 0.006 34 6.756 1.837 -0.031 1.771 1.691 1.751 -0.101 -0.085 -0.106 0.006 0.005 0.007 0.005 0.007 35 6.800 1.860 -0.042 1.754 1.755 1.747 -0.100 -0.108 -0.100 0.006 0.008 0.005 0.008 0.006 36 6.813 1.864 -0.047 1.734 1.838 1.717 -0.104 -0.120 -0.102 0.007 0.006 0.006 0.006 0.008 49 6.842 1.857 -0.046 1.782 1.759 1.776 -0.110 -0.102 -0.110 0.007 0.008 0.006 0.008 0.007 50 6.820 1.855 -0.042 1.769 1.752 1.765 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.819 1.855 -0.042 1.766 1.748 1.771 -0.104 -0.103 -0.105 0.007 0.007 0.006 0.008 0.007 52 6.818 1.855 -0.042 1.767 1.752 1.763 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.819 1.855 -0.042 1.766 1.755 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 54 6.820 1.855 -0.042 1.768 1.754 1.764 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.814 1.855 -0.041 1.757 1.758 1.762 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.816 1.855 -0.041 1.758 1.762 1.760 -0.102 -0.109 -0.102 0.007 0.008 0.006 0.008 0.007 57 6.813 1.855 -0.041 1.758 1.758 1.759 -0.102 -0.108 -0.102 0.006 0.008 0.006 0.008 0.007 58 6.822 1.856 -0.043 1.769 1.750 1.769 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.812 1.855 -0.041 1.757 1.758 1.759 -0.101 -0.108 -0.101 0.007 0.008 0.006 0.008 0.007 60 6.807 1.856 -0.041 1.763 1.745 1.759 -0.102 -0.105 -0.101 0.007 0.007 0.006 0.007 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 6.831 1.855 -0.043 1.771 1.763 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 1.765 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 1.770 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 1.768 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 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 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 6.817 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 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 -0.041 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 -0.042 1.765 1.748 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 1.736 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 1.736 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 1.089 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 0.342 0.231 1.964 1.978 1.967 1.979 1.957 0.010 0.008 0.009 0.007 0.009 0.229 0.228 0.224 14 11.130 0.306 0.257 1.960 1.970 1.961 1.971 1.954 0.010 0.009 0.011 0.010 0.010 0.228 0.240 0.234 15 11.175 0.436 0.218 1.968 1.983 1.969 1.990 1.964 0.011 0.006 0.003 0.003 0.010 0.234 0.176 0.204 16 11.123 0.320 0.246 1.954 1.979 1.964 1.975 1.963 0.010 0.007 0.010 0.009 0.010 0.216 0.229 0.230 17 11.134 0.329 0.241 1.964 1.976 1.968 1.978 1.958 0.010 0.008 0.010 0.007 0.010 0.224 0.228 0.223 18 11.110 0.296 0.261 1.952 1.976 1.964 1.974 1.959 0.011 0.009 0.011 0.009 0.010 0.222 0.231 0.226 19 11.133 0.326 0.246 1.950 1.974 1.960 1.974 1.957 0.011 0.009 0.011 0.009 0.011 0.230 0.233 0.231 20 11.140 0.321 0.247 1.971 1.974 1.972 1.977 1.955 0.009 0.008 0.010 0.007 0.010 0.226 0.233 0.222 21 11.144 0.335 0.242 1.948 1.974 1.966 1.973 1.964 0.010 0.009 0.011 0.009 0.011 0.233 0.234 0.225 22 11.128 0.072 0.414 1.976 1.977 1.982 1.973 1.978 0.006 0.006 0.004 0.005 0.007 0.249 0.243 0.238 23 11.136 0.322 0.246 1.952 1.972 1.966 1.972 1.963 0.010 0.009 0.011 0.009 0.011 0.231 0.236 0.227 24 11.157 0.432 0.215 1.968 1.986 1.969 1.984 1.967 0.010 0.004 0.003 0.005 0.011 0.212 0.167 0.225 37 11.193 0.294 0.279 1.976 1.980 1.969 1.977 1.975 0.005 0.004 0.006 0.005 0.006 0.235 0.241 0.242 38 11.180 0.364 0.221 1.974 1.979 1.972 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.232 0.224 0.229 39 11.200 0.352 0.241 1.974 1.980 1.973 1.977 1.977 0.005 0.005 0.007 0.006 0.005 0.222 0.230 0.246 40 11.182 0.358 0.225 1.972 1.978 1.972 1.979 1.975 0.006 0.006 0.007 0.005 0.006 0.236 0.226 0.231 41 11.187 0.356 0.227 1.975 1.977 1.974 1.979 1.974 0.006 0.006 0.007 0.005 0.006 0.232 0.227 0.236 42 11.173 0.356 0.224 1.974 1.979 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.231 0.223 0.230 43 11.187 0.370 0.219 1.974 1.978 1.973 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.231 0.223 0.234 44 11.192 0.383 0.209 1.976 1.980 1.974 1.980 1.972 0.007 0.005 0.008 0.006 0.007 0.231 0.228 0.229 45 11.188 0.374 0.217 1.974 1.979 1.974 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.231 0.222 0.234 46 11.208 0.407 0.203 1.978 1.979 1.973 1.978 1.974 0.006 0.006 0.009 0.006 0.006 0.236 0.223 0.224 47 11.190 0.372 0.216 1.973 1.979 1.974 1.979 1.975 0.006 0.006 0.008 0.006 0.006 0.226 0.229 0.235 48 11.202 0.362 0.235 1.978 1.977 1.972 1.980 1.975 0.006 0.006 0.008 0.006 0.005 0.240 0.230 0.224 61 11.170 0.331 0.237 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 62 11.158 0.321 0.241 1.976 1.979 1.973 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.228 0.225 0.232 63 11.167 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 0.227 0.233 64 11.171 0.331 0.237 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.230 0.233 65 11.172 0.332 0.237 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.229 0.233 66 11.180 0.332 0.239 1.976 1.980 1.972 1.980 1.976 0.005 0.005 0.006 0.004 0.006 0.232 0.235 0.233 67 11.174 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.228 68 11.171 0.342 0.230 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.228 0.230 69 11.168 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 0.227 0.227 70 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 0.229 0.229 0.231 71 11.175 0.337 0.235 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.006 0.005 0.006 0.232 0.231 0.228 72 11.172 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.227 0.230 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 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.321 0.244 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 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 0.231 91 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 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 0.229 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 0.201 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 2.146 0.489 0.033 0.174 0.285 0.160 0.125 0.059 0.142 0.153 0.124 0.098 0.140 0.165 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 31. Mean atomic displacement = 0.0364 * Maximum dynamic memory allocated = 1553 MB siesta: ============================== Begin CG move = 93 ============================== outcoor: Atomic coordinates (fractional): 0.48736514 0.42074931 0.37776770 1 1 O 0.48118796 0.92143039 0.37398090 1 2 O 0.98635206 0.15288407 0.38213875 1 3 O 0.99132408 0.65100209 0.37767393 1 4 O 0.65543649 0.16872127 0.37546939 1 5 O 0.63724468 0.67781312 0.38281973 1 6 O 0.82844653 0.42416735 0.37794870 1 7 O 0.81816738 0.91209804 0.37589523 1 8 O 0.14500411 0.43269608 0.37855082 1 9 O 0.15128559 0.91382155 0.37692519 1 10 O 0.31784826 0.17196568 0.37609409 1 11 O 0.30774028 0.66146060 0.37775351 1 12 O 0.65128841 0.33758086 0.36683622 2 13 Zn 0.64887125 0.83701970 0.36564556 2 14 Zn 0.99234027 0.32018362 0.38397736 2 15 Zn 0.98454250 0.82660927 0.36720269 2 16 Zn 0.31858673 0.33971133 0.36774869 2 17 Zn 0.31788134 0.82898182 0.36670863 2 18 Zn 0.48507492 0.08913458 0.36580995 2 19 Zn 0.48109640 0.58775527 0.36783227 2 20 Zn 0.15663675 0.07933211 0.36786004 2 21 Zn -0.05369514 0.49215341 0.34702134 2 22 Zn 0.81905229 0.07880746 0.36643389 2 23 Zn 0.80168407 0.59753714 0.38708746 2 24 Zn 0.64731773 0.33413485 0.32354063 1 25 O 0.65244420 0.83044725 0.32289022 1 26 O 0.98083226 0.34242358 0.32291676 1 27 O 0.98488609 0.83481055 0.32353831 1 28 O 0.31890114 0.33452379 0.32398323 1 29 O 0.31349539 0.82870270 0.32285565 1 30 O 0.48398961 0.08206288 0.32217954 1 31 O 0.47889431 0.58768108 0.32380373 1 32 O 0.14970576 0.08849226 0.32384184 1 33 O 0.14064006 0.57908434 0.33061774 1 34 O 0.81881295 0.08742401 0.32298078 1 35 O 0.82632325 0.58046103 0.31966453 1 36 O 0.80556140 0.40995125 0.30730123 2 37 Zn 0.81808251 0.92077639 0.30971394 2 38 Zn 0.15631146 0.41243614 0.30890418 2 39 Zn 0.15173369 0.92190085 0.30953667 2 40 Zn 0.48321306 0.42031540 0.30958369 2 41 Zn 0.48282577 0.91243237 0.30966780 2 42 Zn 0.65042614 0.16895873 0.30912557 2 43 Zn 0.65139078 0.66321556 0.30937877 2 44 Zn 0.31788811 0.16799215 0.30929222 2 45 Zn 0.30896266 0.66399747 0.30958059 2 46 Zn 0.98493168 0.17063307 0.30944646 2 47 Zn 0.98482982 0.67564721 0.30793648 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 0.15527853 0.58635768 0.36963258 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: 94 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = -0.0000 0.0000 -7.5766 D Electric field for dipole correction = 0.000000 -0.000000 0.002094 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117982.7054 -117982.8109 -117982.8913 0.0778 -5.1614 Dipole moment in unit cell = -0.0000 0.0000 -16.7564 D Electric field for dipole correction = 0.000000 -0.000000 0.004631 Ry/Bohr/e siesta: 2 -117996.0349 -117981.6027 -117981.6906 1.8066 -2.9671 Dipole moment in unit cell = -0.0000 0.0000 -7.8889 D Electric field for dipole correction = 0.000000 -0.000000 0.002180 Ry/Bohr/e siesta: 3 -117982.6721 -117982.7928 -117982.8188 0.0850 -5.1298 Dipole moment in unit cell = -0.0000 0.0000 -7.9417 D Electric field for dipole correction = 0.000000 -0.000000 0.002195 Ry/Bohr/e siesta: 4 -117982.6675 -117982.7854 -117982.8605 0.0849 -5.1193 Dipole moment in unit cell = -0.0000 0.0000 -7.8817 D Electric field for dipole correction = 0.000000 -0.000000 0.002179 Ry/Bohr/e siesta: 5 -117982.6595 -117982.7817 -117982.8556 0.0827 -5.1239 Dipole moment in unit cell = -0.0000 0.0000 -7.6890 D Electric field for dipole correction = 0.000000 -0.000000 0.002125 Ry/Bohr/e siesta: 6 -117982.6381 -117982.7572 -117982.8326 0.0717 -5.1285 Dipole moment in unit cell = -0.0000 0.0000 -7.6923 D Electric field for dipole correction = 0.000000 -0.000000 0.002126 Ry/Bohr/e siesta: 7 -117982.6299 -117982.7451 -117982.8266 0.0662 -5.1243 Dipole moment in unit cell = -0.0000 0.0000 -7.6349 D Electric field for dipole correction = 0.000000 -0.000000 0.002110 Ry/Bohr/e siesta: 8 -117982.6232 -117982.6655 -117982.7472 0.0390 -5.0975 Dipole moment in unit cell = -0.0000 0.0000 -7.6432 D Electric field for dipole correction = 0.000000 -0.000000 0.002113 Ry/Bohr/e siesta: 9 -117982.6226 -117982.6593 -117982.7448 0.0371 -5.0975 Dipole moment in unit cell = -0.0000 0.0000 -7.5323 D Electric field for dipole correction = 0.000000 -0.000000 0.002082 Ry/Bohr/e siesta: 10 -117982.6239 -117982.6171 -117982.7018 0.0335 -5.1159 Dipole moment in unit cell = -0.0000 0.0000 -7.4862 D Electric field for dipole correction = 0.000000 -0.000000 0.002069 Ry/Bohr/e siesta: 11 -117982.6254 -117982.6004 -117982.6844 0.0233 -5.1235 Dipole moment in unit cell = -0.0000 0.0000 -7.5862 D Electric field for dipole correction = 0.000000 -0.000000 0.002097 Ry/Bohr/e siesta: 12 -117982.6247 -117982.5975 -117982.6815 0.0181 -5.1142 Dipole moment in unit cell = -0.0000 0.0000 -7.5675 D Electric field for dipole correction = 0.000000 -0.000000 0.002092 Ry/Bohr/e siesta: 13 -117982.6248 -117982.5912 -117982.6728 0.0192 -5.1224 Dipole moment in unit cell = -0.0000 0.0000 -7.6301 D Electric field for dipole correction = 0.000000 -0.000000 0.002109 Ry/Bohr/e siesta: 14 -117982.6226 -117982.5908 -117982.6723 0.0101 -5.1175 Dipole moment in unit cell = -0.0000 0.0000 -7.6550 D Electric field for dipole correction = 0.000000 -0.000000 0.002116 Ry/Bohr/e siesta: 15 -117982.6185 -117982.5907 -117982.6711 0.0120 -5.1182 Dipole moment in unit cell = -0.0000 0.0000 -7.6750 D Electric field for dipole correction = 0.000000 -0.000000 0.002121 Ry/Bohr/e siesta: 16 -117982.6172 -117982.5916 -117982.6729 0.0090 -5.1182 Dipole moment in unit cell = -0.0000 0.0000 -7.7068 D Electric field for dipole correction = 0.000000 -0.000000 0.002130 Ry/Bohr/e siesta: 17 -117982.6163 -117982.5940 -117982.6756 0.0029 -5.1166 Dipole moment in unit cell = -0.0000 0.0000 -7.6887 D Electric field for dipole correction = 0.000000 -0.000000 0.002125 Ry/Bohr/e siesta: 18 -117982.6161 -117982.5963 -117982.6779 0.0025 -5.1194 Dipole moment in unit cell = -0.0000 0.0000 -7.6667 D Electric field for dipole correction = 0.000000 -0.000000 0.002119 Ry/Bohr/e siesta: 19 -117982.6158 -117982.6004 -117982.6822 0.0034 -5.1226 Dipole moment in unit cell = -0.0000 0.0000 -7.6675 D Electric field for dipole correction = 0.000000 -0.000000 0.002119 Ry/Bohr/e siesta: 20 -117982.6157 -117982.6023 -117982.6844 0.0030 -5.1222 Dipole moment in unit cell = -0.0000 0.0000 -7.6597 D Electric field for dipole correction = 0.000000 -0.000000 0.002117 Ry/Bohr/e siesta: 21 -117982.6157 -117982.6048 -117982.6869 0.0014 -5.1231 Dipole moment in unit cell = -0.0000 0.0000 -7.6633 D Electric field for dipole correction = 0.000000 -0.000000 0.002118 Ry/Bohr/e siesta: 22 -117982.6157 -117982.6045 -117982.6865 0.0012 -5.1224 Dipole moment in unit cell = -0.0000 0.0000 -7.6606 D Electric field for dipole correction = 0.000000 -0.000000 0.002117 Ry/Bohr/e siesta: 23 -117982.6158 -117982.6046 -117982.6867 0.0011 -5.1224 Dipole moment in unit cell = -0.0000 0.0000 -7.6643 D Electric field for dipole correction = 0.000000 -0.000000 0.002118 Ry/Bohr/e siesta: 24 -117982.6158 -117982.6053 -117982.6873 0.0010 -5.1219 Dipole moment in unit cell = -0.0000 0.0000 -7.6633 D Electric field for dipole correction = 0.000000 -0.000000 0.002118 Ry/Bohr/e siesta: 25 -117982.6157 -117982.6069 -117982.6889 0.0009 -5.1218 Dipole moment in unit cell = -0.0000 0.0000 -7.6679 D Electric field for dipole correction = 0.000000 -0.000000 0.002119 Ry/Bohr/e siesta: 26 -117982.6158 -117982.6089 -117982.6909 0.0009 -5.1207 Dipole moment in unit cell = -0.0000 0.0000 -7.6660 D Electric field for dipole correction = 0.000000 -0.000000 0.002119 Ry/Bohr/e siesta: 27 -117982.6157 -117982.6090 -117982.6911 0.0008 -5.1210 Dipole moment in unit cell = -0.0000 0.0000 -7.6672 D Electric field for dipole correction = 0.000000 -0.000000 0.002119 Ry/Bohr/e siesta: 28 -117982.6157 -117982.6110 -117982.6931 0.0006 -5.1212 Dipole moment in unit cell = -0.0000 0.0000 -7.6670 D Electric field for dipole correction = 0.000000 -0.000000 0.002119 Ry/Bohr/e siesta: 29 -117982.6156 -117982.6116 -117982.6937 0.0007 -5.1210 Dipole moment in unit cell = -0.0000 0.0000 -7.6660 D Electric field for dipole correction = 0.000000 -0.000000 0.002119 Ry/Bohr/e siesta: 30 -117982.6157 -117982.6122 -117982.6942 0.0005 -5.1210 Dipole moment in unit cell = -0.0000 0.0000 -7.6656 D Electric field for dipole correction = 0.000000 -0.000000 0.002119 Ry/Bohr/e siesta: 31 -117982.6157 -117982.6132 -117982.6951 0.0004 -5.1211 Dipole moment in unit cell = -0.0000 0.0000 -7.6665 D Electric field for dipole correction = 0.000000 -0.000000 0.002119 Ry/Bohr/e siesta: E_KS(eV) = -117982.6135 siesta: Atomic forces (eV/Ang): 1 -0.042458 0.045251 -0.003973 2 -0.064575 -0.191548 -0.015640 3 0.014158 0.257232 -0.145689 4 -0.110250 0.064217 -0.068689 5 -0.047443 0.217238 0.012568 6 -0.173010 0.095724 -0.212898 7 -0.150833 0.155004 0.176768 8 0.185788 -0.145426 0.020173 9 0.065444 -0.274786 -0.162223 10 -0.113259 -0.449357 -0.144346 11 -0.021395 0.063380 0.036372 12 -0.599081 0.041075 0.037148 13 0.191907 -0.056462 0.199560 14 0.027950 -0.111017 0.122537 15 0.133186 -0.419685 0.186513 16 0.208966 0.353491 0.021377 17 -0.193680 -0.001483 -0.063065 18 -0.127984 0.222797 0.067998 19 -0.036117 -0.114484 -0.066840 20 0.484870 -0.125814 -0.040575 21 -0.285910 0.077699 -0.056113 22 -0.331672 -0.011125 0.027953 23 0.130443 0.232997 0.136759 24 0.254629 -0.309974 -0.011428 25 -0.166165 0.029825 0.225837 26 0.031200 -0.030364 -0.039094 27 0.206043 0.025202 -0.000399 28 0.085217 0.193301 0.111288 29 0.018168 0.082398 -0.009641 30 -0.015008 0.179935 0.071614 31 0.058701 0.022253 -0.060600 32 0.212050 -0.064121 -0.000996 33 0.060964 -0.138166 -0.054351 34 -0.037692 0.047159 -0.885695 35 -0.022082 0.022355 0.029239 36 -0.279200 -0.051670 0.191673 37 0.104694 -0.011753 -0.344127 38 -0.094021 -0.119187 -0.045069 39 -0.146802 -0.001102 0.284152 40 -0.109673 -0.099080 0.156641 41 -0.025223 0.103477 0.076317 42 0.087562 0.049917 -0.006180 43 -0.045898 -0.053129 -0.018282 44 -0.091447 -0.033165 -0.084469 45 0.004543 0.174918 -0.027279 46 -0.002335 -0.207529 -0.125559 47 -0.058253 0.350177 0.024825 48 0.202255 0.023294 -0.222109 49 -0.038037 -0.044708 -0.694179 50 0.041825 0.002593 0.328674 51 0.059125 0.201525 0.381083 52 -0.023069 0.019777 0.303819 53 -0.006264 0.062152 0.357681 54 -0.027044 -0.044304 0.267912 55 0.036867 0.101402 0.500636 56 0.010963 -0.076993 0.575518 57 0.019434 0.124200 0.549803 58 0.234967 -0.002788 0.293762 59 -0.052576 0.092887 0.530050 60 -0.250356 -0.179902 0.851116 61 -0.028086 0.026104 0.097858 62 -0.113932 0.060843 0.122336 63 0.005300 0.010774 0.145992 64 0.067082 0.069406 0.060437 65 0.030507 0.044342 0.070270 66 0.048816 0.070190 -0.155343 67 0.105912 -0.143253 -0.126893 68 0.036415 0.048964 -0.017142 69 -0.049446 -0.136160 -0.082168 70 -0.013036 0.109478 -0.105086 71 -0.072453 -0.123704 -0.187834 72 -0.019581 -0.016991 0.008041 73 0.009755 0.008016 -0.054384 74 0.028126 0.002862 -0.000580 75 -0.000410 0.006991 -0.058317 76 -0.011674 0.010448 -0.023995 77 -0.004194 0.004072 -0.053713 78 -0.011948 -0.006065 -0.000425 79 -0.014950 0.021839 0.025861 80 -0.009497 -0.019651 0.014292 81 0.013026 0.027093 0.041060 82 0.003814 -0.018767 0.021050 83 0.001511 0.017255 0.004167 84 0.007177 -0.007647 -0.007097 85 -0.002505 0.016699 0.097370 86 -0.002131 0.044225 0.067408 87 0.004600 0.025477 0.108451 88 0.007233 0.040678 0.085758 89 -0.004220 0.024518 0.110287 90 -0.007748 0.047215 0.106379 91 0.006619 -0.019941 -0.119397 92 0.002210 -0.009226 -0.106127 93 -0.012055 -0.021825 -0.113506 94 -0.010051 -0.012278 -0.101752 95 0.004512 -0.019839 -0.108449 96 0.007362 -0.004553 -0.094769 97 -0.001558 0.025650 0.152683 98 -0.001806 0.019251 0.158243 99 0.000429 0.027692 0.156801 100 0.001066 0.020171 0.160181 101 0.001688 0.024008 0.150599 102 0.002144 0.017669 0.157306 103 0.004250 -0.016373 0.019522 104 0.004513 -0.019303 0.012513 105 -0.002216 -0.016450 0.014357 106 -0.002416 -0.019572 0.009382 107 -0.001801 -0.015172 0.019241 108 -0.000953 -0.018230 0.016907 109 0.000963 -0.171870 -0.166705 110 0.000448 -0.168636 -0.170633 111 0.001517 -0.170280 -0.168228 112 0.000846 -0.167290 -0.172044 113 -0.003485 -0.170444 -0.168535 114 -0.002072 -0.167768 -0.171935 115 -0.000521 0.067256 -0.205297 116 -0.002059 0.071954 -0.203961 117 -0.001809 0.066038 -0.201136 118 -0.001443 0.070487 -0.202690 119 0.002131 0.064447 -0.204465 120 0.001699 0.071335 -0.202804 121 -0.000403 0.067923 -0.342646 122 -0.000315 0.066008 -0.339377 123 0.000754 0.068977 -0.336610 124 0.000662 0.066790 -0.335912 125 -0.000461 0.067105 -0.349899 126 -0.000161 0.064871 -0.350450 127 -0.000078 -0.029961 -0.205329 128 0.000053 -0.030626 -0.207563 129 0.000145 -0.030748 -0.210228 130 -0.000031 -0.031020 -0.209793 131 -0.000072 -0.028830 -0.196961 132 -0.000104 -0.028842 -0.196008 133 0.736963 0.243026 0.311302 ---------------------------------------- Tot 0.121670 0.432568 -0.962271 ---------------------------------------- Max 0.885695 Res 0.162180 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.885695 constrained Stress-tensor-Voigt (kbar): -17.95 -17.42 -8.55 0.06 -0.46 -0.17 (Free)E + p*V (eV/cell) -117934.2437 Target enthalpy (eV/cell) -117982.6954 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 1.850 -0.027 1.626 1.898 1.672 -0.077 -0.139 -0.078 0.007 0.006 0.004 0.006 0.006 2 6.736 1.846 -0.025 1.645 1.879 1.648 -0.077 -0.133 -0.077 0.006 0.006 0.003 0.006 0.007 3 6.741 1.853 -0.028 1.646 1.909 1.616 -0.070 -0.132 -0.079 0.006 0.005 0.004 0.005 0.006 4 6.768 1.798 -0.016 1.707 1.822 1.714 -0.089 -0.101 -0.092 0.007 0.006 0.004 0.004 0.005 5 6.734 1.852 -0.027 1.655 1.893 1.621 -0.077 -0.136 -0.075 0.006 0.006 0.004 0.006 0.006 6 6.758 1.849 -0.029 1.645 1.881 1.666 -0.080 -0.127 -0.074 0.007 0.005 0.004 0.005 0.007 7 6.787 1.873 -0.047 1.703 1.813 1.721 -0.098 -0.110 -0.100 0.007 0.006 0.005 0.006 0.009 8 6.749 1.851 -0.029 1.662 1.894 1.633 -0.080 -0.137 -0.074 0.007 0.006 0.004 0.006 0.006 9 6.760 1.789 -0.010 1.711 1.836 1.681 -0.086 -0.101 -0.084 0.003 0.004 0.003 0.006 0.008 10 6.736 1.847 -0.024 1.669 1.881 1.622 -0.076 -0.135 -0.076 0.006 0.006 0.004 0.006 0.006 11 6.741 1.849 -0.027 1.655 1.908 1.617 -0.076 -0.138 -0.076 0.006 0.006 0.003 0.006 0.007 12 6.785 1.795 -0.013 1.681 1.851 1.710 -0.079 -0.103 -0.083 0.007 0.005 0.004 0.005 0.004 25 6.814 1.860 -0.044 1.755 1.762 1.756 -0.102 -0.110 -0.098 0.007 0.008 0.006 0.008 0.007 26 6.799 1.861 -0.042 1.745 1.752 1.757 -0.100 -0.107 -0.101 0.006 0.007 0.005 0.008 0.006 27 6.804 1.870 -0.047 1.717 1.820 1.733 -0.105 -0.118 -0.099 0.009 0.006 0.006 0.006 0.006 28 6.800 1.859 -0.040 1.739 1.754 1.759 -0.094 -0.107 -0.102 0.006 0.007 0.006 0.008 0.007 29 6.802 1.859 -0.041 1.749 1.756 1.750 -0.100 -0.107 -0.097 0.006 0.008 0.006 0.008 0.006 30 6.798 1.857 -0.039 1.737 1.763 1.753 -0.096 -0.108 -0.101 0.006 0.008 0.005 0.008 0.007 31 6.794 1.860 -0.040 1.751 1.747 1.749 -0.100 -0.107 -0.099 0.006 0.008 0.005 0.007 0.006 32 6.792 1.857 -0.039 1.753 1.764 1.727 -0.099 -0.107 -0.096 0.007 0.007 0.005 0.007 0.006 33 6.794 1.861 -0.041 1.751 1.752 1.740 -0.098 -0.107 -0.097 0.006 0.007 0.006 0.007 0.006 34 6.768 1.828 -0.028 1.773 1.709 1.757 -0.101 -0.092 -0.107 0.006 0.004 0.007 0.005 0.006 35 6.803 1.860 -0.042 1.752 1.760 1.748 -0.099 -0.109 -0.100 0.006 0.008 0.005 0.008 0.006 36 6.821 1.862 -0.048 1.739 1.836 1.725 -0.105 -0.119 -0.103 0.007 0.006 0.006 0.006 0.009 49 6.839 1.856 -0.046 1.779 1.761 1.773 -0.109 -0.103 -0.109 0.007 0.008 0.006 0.008 0.007 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 6.822 1.855 -0.043 1.769 1.745 1.774 -0.105 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.820 1.855 -0.042 1.769 1.752 1.765 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.820 1.855 -0.042 1.767 1.754 1.764 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 54 6.819 1.855 -0.042 1.768 1.753 1.763 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.814 1.855 -0.041 1.757 1.758 1.761 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.814 1.855 -0.041 1.756 1.762 1.758 -0.102 -0.109 -0.101 0.007 0.008 0.006 0.008 0.007 57 6.812 1.855 -0.041 1.758 1.757 1.759 -0.102 -0.108 -0.102 0.006 0.008 0.006 0.008 0.007 58 6.822 1.856 -0.043 1.768 1.752 1.768 -0.105 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 59 6.812 1.856 -0.041 1.757 1.758 1.760 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 60 6.806 1.856 -0.040 1.760 1.748 1.757 -0.101 -0.106 -0.100 0.007 0.007 0.006 0.007 0.007 73 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 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 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 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 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 -0.108 -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 1.765 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 1.747 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 1.748 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 1.766 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 -0.042 1.765 1.749 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 1.773 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 1.736 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 11.147 0.351 0.226 1.965 1.977 1.968 1.978 1.959 0.009 0.007 0.009 0.007 0.009 0.229 0.226 0.224 14 11.137 0.315 0.252 1.960 1.970 1.961 1.971 1.956 0.010 0.009 0.011 0.010 0.010 0.228 0.240 0.234 15 11.167 0.422 0.224 1.966 1.982 1.967 1.989 1.964 0.011 0.006 0.003 0.003 0.010 0.234 0.179 0.207 16 11.136 0.336 0.237 1.955 1.979 1.967 1.977 1.968 0.010 0.007 0.010 0.008 0.010 0.215 0.226 0.230 17 11.135 0.335 0.238 1.964 1.977 1.968 1.979 1.959 0.010 0.008 0.010 0.007 0.010 0.223 0.226 0.222 18 11.121 0.311 0.254 1.953 1.976 1.966 1.975 1.961 0.011 0.008 0.010 0.008 0.010 0.221 0.229 0.227 19 11.130 0.320 0.249 1.950 1.975 1.960 1.973 1.955 0.011 0.009 0.011 0.010 0.012 0.231 0.234 0.231 20 11.133 0.313 0.250 1.970 1.975 1.972 1.976 1.952 0.009 0.007 0.010 0.008 0.010 0.225 0.233 0.223 21 11.135 0.327 0.246 1.944 1.974 1.965 1.973 1.963 0.011 0.009 0.011 0.009 0.011 0.234 0.235 0.224 22 11.129 0.074 0.413 1.976 1.977 1.982 1.974 1.978 0.006 0.006 0.004 0.005 0.006 0.249 0.242 0.237 23 11.136 0.326 0.244 1.950 1.972 1.966 1.972 1.962 0.010 0.009 0.011 0.009 0.011 0.231 0.235 0.226 24 11.155 0.425 0.220 1.967 1.987 1.967 1.983 1.965 0.010 0.003 0.003 0.006 0.011 0.213 0.172 0.223 37 11.183 0.276 0.289 1.975 1.980 1.969 1.976 1.974 0.005 0.004 0.006 0.005 0.006 0.234 0.243 0.242 38 11.181 0.365 0.221 1.974 1.978 1.973 1.979 1.975 0.006 0.006 0.007 0.005 0.006 0.233 0.224 0.229 39 11.199 0.360 0.236 1.975 1.979 1.972 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.220 0.228 0.245 40 11.189 0.371 0.217 1.973 1.978 1.973 1.980 1.976 0.006 0.006 0.008 0.005 0.006 0.235 0.226 0.230 41 11.190 0.362 0.224 1.976 1.978 1.974 1.979 1.974 0.005 0.005 0.007 0.005 0.006 0.232 0.227 0.235 42 11.177 0.367 0.218 1.974 1.980 1.973 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.231 0.223 0.229 43 11.184 0.365 0.221 1.975 1.978 1.974 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.230 0.223 0.234 44 11.195 0.389 0.207 1.976 1.980 1.974 1.980 1.971 0.007 0.005 0.008 0.006 0.007 0.231 0.228 0.228 45 11.191 0.375 0.217 1.974 1.978 1.973 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.232 0.222 0.234 46 11.199 0.391 0.211 1.978 1.978 1.973 1.977 1.973 0.006 0.006 0.009 0.007 0.006 0.236 0.222 0.225 47 11.193 0.376 0.215 1.973 1.980 1.974 1.978 1.976 0.006 0.005 0.008 0.006 0.006 0.225 0.229 0.236 48 11.186 0.342 0.245 1.977 1.976 1.972 1.980 1.974 0.006 0.006 0.007 0.006 0.005 0.240 0.229 0.222 61 11.171 0.331 0.237 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 62 11.159 0.321 0.241 1.976 1.979 1.973 1.980 1.975 0.005 0.005 0.007 0.005 0.005 0.229 0.225 0.232 63 11.167 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 0.227 0.233 64 11.171 0.331 0.237 1.975 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.230 0.229 0.234 65 11.172 0.332 0.237 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.006 0.232 0.229 0.233 66 11.180 0.331 0.239 1.976 1.980 1.972 1.980 1.976 0.005 0.005 0.006 0.004 0.006 0.231 0.234 0.234 67 11.174 0.341 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 0.227 68 11.171 0.342 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 69 11.168 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 0.227 0.227 70 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 0.230 0.229 0.230 71 11.176 0.338 0.235 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 0.343 0.230 1.976 1.980 1.973 1.979 1.975 0.005 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 0.321 0.244 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 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.321 0.244 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 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 0.231 91 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 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 1.975 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 0.201 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 2.130 0.467 0.034 0.174 0.278 0.154 0.124 0.060 0.145 0.155 0.129 0.104 0.143 0.162 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1557 MB siesta: ============================== Begin CG move = 94 ============================== outcoor: Atomic coordinates (fractional): 0.48731405 0.42037561 0.37786505 1 1 O 0.48090386 0.92107552 0.37402133 1 2 O 0.98627144 0.15143692 0.38209571 1 3 O 0.99097519 0.65258917 0.37783976 1 4 O 0.65577067 0.16940439 0.37547375 1 5 O 0.63611361 0.67856992 0.38276312 1 6 O 0.82806537 0.42483300 0.37729051 1 7 O 0.81790332 0.91180804 0.37588671 1 8 O 0.14555231 0.43155046 0.37873919 1 9 O 0.15168905 0.91290280 0.37697503 1 10 O 0.31812723 0.17240594 0.37608790 1 11 O 0.30666998 0.66212316 0.37792834 1 12 O 0.65167064 0.33762205 0.36688069 2 13 Zn 0.64852646 0.83706025 0.36567269 2 14 Zn 0.99230175 0.31879617 0.38383785 2 15 Zn 0.98502547 0.82865186 0.36713567 2 16 Zn 0.31844780 0.34010486 0.36763087 2 17 Zn 0.31777485 0.82923276 0.36672615 2 18 Zn 0.48543337 0.08889021 0.36582069 2 19 Zn 0.48213313 0.58742129 0.36777092 2 20 Zn 0.15693947 0.07912092 0.36779062 2 21 Zn -0.05186369 0.49253641 0.34682648 2 22 Zn 0.81888220 0.07891583 0.36635636 2 23 Zn 0.80105709 0.59705453 0.38694450 2 24 Zn 0.64683394 0.33430154 0.32355248 1 25 O 0.65237527 0.83093886 0.32281673 1 26 O 0.98190382 0.34189922 0.32293552 1 27 O 0.98520333 0.83571844 0.32361574 1 28 O 0.31895122 0.33422734 0.32387870 1 29 O 0.31362430 0.82943692 0.32290905 1 30 O 0.48418040 0.08172926 0.32222714 1 31 O 0.47933838 0.58745165 0.32384394 1 32 O 0.14979052 0.08809946 0.32376583 1 33 O 0.14016187 0.57904974 0.33046560 1 34 O 0.81888842 0.08769469 0.32302072 1 35 O 0.82539255 0.58082775 0.31984845 1 36 O 0.80580375 0.41031583 0.30718550 2 37 Zn 0.81794276 0.92060435 0.30964340 2 38 Zn 0.15612674 0.41242075 0.30906834 2 39 Zn 0.15147818 0.92170473 0.30960217 2 40 Zn 0.48293125 0.42052092 0.30963819 2 41 Zn 0.48298666 0.91256307 0.30961195 2 42 Zn 0.65017201 0.16876632 0.30908746 2 43 Zn 0.65107420 0.66361048 0.30927987 2 44 Zn 0.31791762 0.16754992 0.30929560 2 45 Zn 0.30910020 0.66407610 0.30950941 2 46 Zn 0.98488421 0.17128665 0.30943661 2 47 Zn 0.98579268 0.67525967 0.30790416 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 0.15532718 0.58650495 0.37022408 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: 95 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = -0.0000 0.0000 -7.5095 D Electric field for dipole correction = 0.000000 -0.000000 0.002076 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117982.6599 -117982.5386 -117982.6205 0.0489 -5.1134 Dipole moment in unit cell = -0.0000 0.0000 -9.5752 D Electric field for dipole correction = 0.000000 -0.000000 0.002647 Ry/Bohr/e siesta: 2 -117984.5013 -117982.4918 -117982.5762 1.6085 -4.4893 Dipole moment in unit cell = -0.0000 0.0000 -7.5989 D Electric field for dipole correction = 0.000000 -0.000000 0.002100 Ry/Bohr/e siesta: 3 -117982.6539 -117982.5428 -117982.5886 0.0300 -5.1099 Dipole moment in unit cell = -0.0000 0.0000 -7.6116 D Electric field for dipole correction = 0.000000 -0.000000 0.002104 Ry/Bohr/e siesta: 4 -117982.6536 -117982.5444 -117982.6275 0.0295 -5.1099 Dipole moment in unit cell = -0.0000 0.0000 -7.6200 D Electric field for dipole correction = 0.000000 -0.000000 0.002106 Ry/Bohr/e siesta: 5 -117982.6514 -117982.5674 -117982.6504 0.0241 -5.1243 Dipole moment in unit cell = -0.0000 0.0000 -7.6685 D Electric field for dipole correction = 0.000000 -0.000000 0.002120 Ry/Bohr/e siesta: 6 -117982.6515 -117982.5742 -117982.6553 0.0199 -5.1239 Dipole moment in unit cell = -0.0000 0.0000 -7.7248 D Electric field for dipole correction = 0.000000 -0.000000 0.002135 Ry/Bohr/e siesta: 7 -117982.6517 -117982.5863 -117982.6662 0.0170 -5.1211 Dipole moment in unit cell = -0.0000 0.0000 -7.7440 D Electric field for dipole correction = 0.000000 -0.000000 0.002140 Ry/Bohr/e siesta: 8 -117982.6527 -117982.6090 -117982.6877 0.0170 -5.1232 Dipole moment in unit cell = -0.0000 0.0000 -7.6846 D Electric field for dipole correction = 0.000000 -0.000000 0.002124 Ry/Bohr/e siesta: 9 -117982.6505 -117982.6224 -117982.7006 0.0185 -5.1265 Dipole moment in unit cell = -0.0000 0.0000 -7.7036 D Electric field for dipole correction = 0.000000 -0.000000 0.002129 Ry/Bohr/e siesta: 10 -117982.6492 -117982.6266 -117982.7076 0.0089 -5.1223 Dipole moment in unit cell = -0.0000 0.0000 -7.7032 D Electric field for dipole correction = 0.000000 -0.000000 0.002129 Ry/Bohr/e siesta: 11 -117982.6489 -117982.6324 -117982.7138 0.0043 -5.1214 Dipole moment in unit cell = -0.0000 0.0000 -7.7052 D Electric field for dipole correction = 0.000000 -0.000000 0.002130 Ry/Bohr/e siesta: 12 -117982.6491 -117982.6345 -117982.7159 0.0048 -5.1200 Dipole moment in unit cell = -0.0000 0.0000 -7.6546 D Electric field for dipole correction = 0.000000 -0.000000 0.002116 Ry/Bohr/e siesta: 13 -117982.6481 -117982.6401 -117982.7212 0.0100 -5.1228 Dipole moment in unit cell = -0.0000 0.0000 -7.6497 D Electric field for dipole correction = 0.000000 -0.000000 0.002114 Ry/Bohr/e siesta: 14 -117982.6481 -117982.6413 -117982.7232 0.0073 -5.1220 Dipole moment in unit cell = -0.0000 0.0000 -7.6442 D Electric field for dipole correction = 0.000000 -0.000000 0.002113 Ry/Bohr/e siesta: 15 -117982.6480 -117982.6436 -117982.7254 0.0018 -5.1206 Dipole moment in unit cell = -0.0000 0.0000 -7.6521 D Electric field for dipole correction = 0.000000 -0.000000 0.002115 Ry/Bohr/e siesta: 16 -117982.6481 -117982.6437 -117982.7254 0.0025 -5.1199 Dipole moment in unit cell = -0.0000 0.0000 -7.6605 D Electric field for dipole correction = 0.000000 -0.000000 0.002117 Ry/Bohr/e siesta: 17 -117982.6479 -117982.6450 -117982.7265 0.0018 -5.1190 Dipole moment in unit cell = -0.0000 0.0000 -7.6640 D Electric field for dipole correction = 0.000000 -0.000000 0.002118 Ry/Bohr/e siesta: 18 -117982.6480 -117982.6453 -117982.7267 0.0015 -5.1185 Dipole moment in unit cell = -0.0000 0.0000 -7.6642 D Electric field for dipole correction = 0.000000 -0.000000 0.002118 Ry/Bohr/e siesta: 19 -117982.6479 -117982.6456 -117982.7270 0.0010 -5.1188 Dipole moment in unit cell = -0.0000 0.0000 -7.6639 D Electric field for dipole correction = 0.000000 -0.000000 0.002118 Ry/Bohr/e siesta: 20 -117982.6479 -117982.6457 -117982.7270 0.0007 -5.1189 Dipole moment in unit cell = -0.0000 0.0000 -7.6616 D Electric field for dipole correction = 0.000000 -0.000000 0.002118 Ry/Bohr/e siesta: 21 -117982.6479 -117982.6453 -117982.7267 0.0005 -5.1191 Dipole moment in unit cell = -0.0000 0.0000 -7.6617 D Electric field for dipole correction = 0.000000 -0.000000 0.002118 Ry/Bohr/e siesta: E_KS(eV) = -117982.6454 siesta: Atomic forces (eV/Ang): 1 -0.026903 0.104722 -0.021247 2 -0.034112 -0.102295 -0.005378 3 0.033379 0.352660 -0.100494 4 -0.053641 -0.108721 -0.110139 5 -0.073445 0.092527 0.017865 6 0.007792 -0.029190 -0.122174 7 0.024902 0.045201 0.307521 8 0.134855 -0.040368 0.025639 9 -0.034415 -0.051496 -0.191735 10 -0.089903 -0.179805 -0.100335 11 -0.038601 -0.021214 0.009563 12 -0.222753 -0.072775 0.003967 13 0.080002 -0.011883 0.118317 14 0.058137 -0.075028 0.058395 15 0.076685 -0.113681 0.145753 16 0.095176 -0.019501 0.031645 17 -0.126698 -0.061121 -0.022917 18 -0.063687 0.118468 0.051005 19 -0.064574 -0.058404 -0.043087 20 0.212973 -0.035278 0.014456 21 -0.195424 0.039469 -0.024250 22 -0.235908 0.034888 0.113460 23 0.099685 0.146589 0.109721 24 0.145370 -0.099315 -0.075871 25 -0.061992 0.021781 0.163923 26 0.032835 -0.077049 -0.012933 27 0.062721 0.080638 0.018139 28 0.014578 0.013852 0.026510 29 0.014192 0.079713 0.032972 30 -0.002263 0.010230 0.037188 31 0.040267 0.057888 -0.061870 32 0.125346 0.014862 -0.009701 33 0.027213 -0.071355 -0.023934 34 0.018850 0.048887 -0.617227 35 -0.027854 -0.019010 -0.015020 36 -0.130846 -0.040133 0.112470 37 0.040524 -0.052089 -0.110701 38 -0.052682 -0.034213 -0.000677 39 -0.069128 0.014935 0.133772 40 -0.050448 -0.049260 0.075228 41 0.019379 0.046504 0.017022 42 0.053062 0.026734 0.011923 43 -0.010315 0.003138 0.018254 44 -0.041114 -0.054897 -0.026787 45 0.010371 0.130065 -0.037070 46 0.017364 -0.153756 -0.040086 47 -0.026181 0.148123 0.018490 48 0.003350 0.066764 -0.132192 49 -0.027147 -0.038202 -0.740040 50 0.040444 0.000129 0.311380 51 0.053616 0.204720 0.416751 52 -0.023232 0.009691 0.310287 53 -0.002680 0.070561 0.362667 54 -0.024591 -0.045920 0.247261 55 0.037838 0.098382 0.494832 56 0.008514 -0.072650 0.557976 57 0.012672 0.127793 0.543409 58 0.230103 -0.000771 0.304176 59 -0.046024 0.084654 0.528312 60 -0.245917 -0.174083 0.856472 61 -0.022805 0.030108 0.096006 62 -0.115239 0.066435 0.113061 63 -0.000716 0.015180 0.139343 64 0.067244 0.054233 0.052270 65 0.031236 0.042478 0.076751 66 0.051075 0.048287 -0.160024 67 0.099368 -0.138781 -0.114839 68 0.029099 0.060206 -0.021018 69 -0.026870 -0.138763 -0.088244 70 -0.005366 0.118431 -0.109635 71 -0.089341 -0.125356 -0.187341 72 -0.020838 -0.012972 -0.001626 73 0.009022 0.007088 -0.052560 74 0.027866 0.002995 0.006766 75 0.000865 0.005989 -0.057579 76 -0.010984 0.012786 -0.021319 77 -0.004765 0.003483 -0.054865 78 -0.012278 -0.002698 0.001403 79 -0.013960 0.021616 0.022139 80 -0.008424 -0.021025 0.016336 81 0.009603 0.027983 0.040863 82 0.002189 -0.020281 0.023472 83 0.003959 0.017951 0.007549 84 0.007644 -0.008462 -0.003589 85 -0.001385 0.016732 0.097364 86 -0.000413 0.044792 0.064769 87 0.003986 0.026509 0.109031 88 0.006862 0.040673 0.083226 89 -0.004680 0.023726 0.109117 90 -0.009110 0.047808 0.103638 91 0.007781 -0.021377 -0.118093 92 0.002499 -0.007804 -0.106195 93 -0.010934 -0.023903 -0.116133 94 -0.009821 -0.011523 -0.103355 95 0.002276 -0.021045 -0.108362 96 0.006839 -0.003569 -0.095961 97 -0.001416 0.025297 0.152216 98 -0.001725 0.019272 0.158602 99 0.000201 0.027597 0.156704 100 0.000719 0.020072 0.161018 101 0.001780 0.024109 0.150906 102 0.002437 0.017556 0.158321 103 0.004057 -0.015990 0.020089 104 0.004426 -0.019564 0.013007 105 -0.001793 -0.016264 0.014504 106 -0.002275 -0.019915 0.009740 107 -0.002028 -0.014904 0.019120 108 -0.001035 -0.018653 0.017165 109 0.000693 -0.171500 -0.166557 110 0.000209 -0.168759 -0.170800 111 0.001639 -0.169905 -0.167960 112 0.001025 -0.167483 -0.172126 113 -0.003335 -0.170079 -0.168436 114 -0.002029 -0.167771 -0.172378 115 -0.000263 0.067081 -0.205132 116 -0.001920 0.072112 -0.203995 117 -0.001978 0.065911 -0.201226 118 -0.001521 0.070646 -0.202779 119 0.002032 0.064286 -0.204105 120 0.001638 0.071394 -0.202722 121 -0.000322 0.067937 -0.342635 122 -0.000244 0.065931 -0.339234 123 0.000729 0.069002 -0.336559 124 0.000633 0.066730 -0.335768 125 -0.000489 0.067097 -0.349918 126 -0.000222 0.064807 -0.350333 127 -0.000072 -0.029947 -0.205411 128 0.000066 -0.030647 -0.207620 129 0.000141 -0.030721 -0.210303 130 -0.000032 -0.031034 -0.209853 131 -0.000074 -0.028820 -0.197046 132 -0.000115 -0.028869 -0.196066 133 0.459614 0.145894 0.096240 ---------------------------------------- Tot 0.190352 0.300940 -0.788108 ---------------------------------------- Max 0.856472 Res 0.134778 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.617227 constrained Stress-tensor-Voigt (kbar): -17.97 -17.24 -8.48 -0.12 -0.50 -0.21 (Free)E + p*V (eV/cell) -117934.5468 Target enthalpy (eV/cell) -117982.7268 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 1.850 -0.028 1.626 1.898 1.672 -0.077 -0.139 -0.078 0.007 0.006 0.004 0.006 0.006 2 6.737 1.846 -0.025 1.645 1.880 1.649 -0.077 -0.133 -0.077 0.006 0.006 0.003 0.006 0.007 3 6.743 1.853 -0.028 1.645 1.909 1.619 -0.070 -0.132 -0.079 0.006 0.005 0.004 0.005 0.006 4 6.762 1.798 -0.014 1.704 1.822 1.708 -0.088 -0.100 -0.090 0.007 0.005 0.004 0.003 0.005 5 6.734 1.852 -0.027 1.655 1.892 1.623 -0.076 -0.136 -0.075 0.006 0.006 0.004 0.006 0.007 6 6.759 1.850 -0.030 1.643 1.882 1.668 -0.080 -0.128 -0.075 0.007 0.005 0.004 0.005 0.007 7 6.788 1.872 -0.047 1.704 1.815 1.721 -0.098 -0.110 -0.100 0.007 0.006 0.005 0.006 0.009 8 6.749 1.851 -0.029 1.663 1.892 1.634 -0.081 -0.137 -0.074 0.007 0.006 0.004 0.006 0.006 9 6.757 1.790 -0.010 1.705 1.837 1.681 -0.084 -0.101 -0.084 0.003 0.004 0.003 0.006 0.008 10 6.739 1.847 -0.025 1.671 1.881 1.624 -0.077 -0.135 -0.075 0.006 0.006 0.004 0.006 0.007 11 6.739 1.849 -0.027 1.654 1.905 1.618 -0.076 -0.137 -0.076 0.006 0.006 0.003 0.006 0.007 12 6.785 1.795 -0.013 1.680 1.848 1.715 -0.078 -0.102 -0.086 0.007 0.005 0.004 0.005 0.004 25 6.811 1.860 -0.044 1.754 1.760 1.755 -0.101 -0.110 -0.098 0.007 0.008 0.006 0.008 0.007 26 6.799 1.861 -0.042 1.746 1.752 1.756 -0.100 -0.107 -0.101 0.006 0.007 0.005 0.008 0.006 27 6.806 1.870 -0.048 1.716 1.821 1.735 -0.104 -0.119 -0.099 0.009 0.006 0.006 0.006 0.006 28 6.799 1.859 -0.040 1.742 1.753 1.757 -0.095 -0.107 -0.102 0.006 0.007 0.006 0.008 0.007 29 6.803 1.859 -0.041 1.748 1.757 1.751 -0.100 -0.108 -0.097 0.006 0.008 0.006 0.008 0.006 30 6.797 1.857 -0.039 1.738 1.761 1.752 -0.096 -0.108 -0.101 0.006 0.008 0.005 0.008 0.007 31 6.795 1.860 -0.041 1.752 1.748 1.750 -0.100 -0.107 -0.099 0.006 0.008 0.005 0.007 0.006 32 6.792 1.857 -0.039 1.753 1.763 1.729 -0.099 -0.107 -0.096 0.007 0.007 0.005 0.007 0.006 33 6.794 1.861 -0.041 1.751 1.753 1.740 -0.098 -0.107 -0.098 0.006 0.007 0.006 0.007 0.006 34 6.762 1.831 -0.029 1.773 1.701 1.755 -0.101 -0.089 -0.107 0.006 0.004 0.007 0.005 0.006 35 6.802 1.860 -0.042 1.753 1.758 1.748 -0.100 -0.109 -0.100 0.006 0.008 0.005 0.008 0.006 36 6.818 1.863 -0.048 1.738 1.837 1.722 -0.105 -0.120 -0.103 0.007 0.006 0.006 0.006 0.008 49 6.840 1.856 -0.046 1.780 1.760 1.774 -0.110 -0.103 -0.109 0.007 0.008 0.006 0.008 0.007 50 6.819 1.855 -0.042 1.768 1.752 1.764 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.821 1.855 -0.043 1.768 1.746 1.773 -0.105 -0.102 -0.105 0.007 0.008 0.006 0.008 0.007 52 6.819 1.855 -0.042 1.768 1.752 1.764 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.819 1.855 -0.042 1.767 1.755 1.764 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 54 6.820 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.814 1.855 -0.041 1.757 1.758 1.761 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.815 1.855 -0.041 1.757 1.762 1.759 -0.102 -0.109 -0.101 0.007 0.008 0.006 0.008 0.007 57 6.812 1.855 -0.041 1.758 1.757 1.759 -0.102 -0.108 -0.102 0.006 0.008 0.006 0.008 0.007 58 6.822 1.856 -0.043 1.769 1.751 1.768 -0.105 -0.105 -0.104 0.007 0.008 0.006 0.008 0.007 59 6.812 1.856 -0.041 1.757 1.758 1.759 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 60 6.807 1.856 -0.040 1.761 1.747 1.757 -0.102 -0.106 -0.100 0.007 0.007 0.006 0.007 0.007 73 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 74 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 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 6.830 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 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 1.768 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 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 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 1.747 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 1.748 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 1.766 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 -0.042 1.765 1.749 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 1.736 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 1.736 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 11.144 0.348 0.228 1.965 1.978 1.968 1.978 1.958 0.009 0.008 0.009 0.007 0.009 0.229 0.227 0.224 14 11.135 0.312 0.253 1.960 1.970 1.961 1.971 1.955 0.010 0.009 0.011 0.010 0.010 0.228 0.240 0.234 15 11.169 0.427 0.222 1.966 1.982 1.967 1.990 1.964 0.011 0.006 0.003 0.003 0.010 0.234 0.178 0.206 16 11.131 0.330 0.240 1.955 1.979 1.966 1.976 1.966 0.010 0.007 0.010 0.008 0.010 0.216 0.227 0.230 17 11.135 0.333 0.239 1.964 1.977 1.968 1.978 1.958 0.010 0.008 0.010 0.007 0.010 0.224 0.227 0.223 18 11.117 0.305 0.257 1.952 1.976 1.965 1.974 1.961 0.011 0.008 0.010 0.008 0.010 0.222 0.230 0.227 19 11.131 0.322 0.248 1.950 1.975 1.960 1.973 1.956 0.011 0.009 0.011 0.009 0.011 0.231 0.233 0.231 20 11.135 0.316 0.248 1.971 1.974 1.972 1.976 1.953 0.009 0.007 0.010 0.007 0.010 0.225 0.233 0.223 21 11.138 0.330 0.244 1.946 1.974 1.966 1.973 1.963 0.010 0.009 0.011 0.009 0.011 0.234 0.235 0.224 22 11.128 0.074 0.413 1.976 1.977 1.982 1.973 1.978 0.006 0.006 0.004 0.005 0.006 0.249 0.242 0.237 23 11.136 0.325 0.245 1.951 1.972 1.966 1.972 1.963 0.010 0.009 0.011 0.009 0.011 0.231 0.235 0.226 24 11.155 0.427 0.218 1.968 1.987 1.968 1.983 1.966 0.010 0.004 0.003 0.006 0.011 0.212 0.170 0.224 37 11.187 0.282 0.285 1.976 1.980 1.969 1.977 1.974 0.005 0.004 0.006 0.005 0.006 0.234 0.242 0.242 38 11.180 0.364 0.221 1.974 1.979 1.973 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.233 0.224 0.229 39 11.199 0.357 0.237 1.975 1.979 1.972 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.220 0.229 0.245 40 11.187 0.367 0.220 1.973 1.978 1.972 1.979 1.976 0.006 0.006 0.008 0.005 0.006 0.235 0.226 0.230 41 11.189 0.360 0.225 1.975 1.978 1.974 1.979 1.974 0.005 0.006 0.007 0.005 0.006 0.232 0.227 0.235 42 11.176 0.363 0.220 1.974 1.979 1.973 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.231 0.223 0.230 43 11.185 0.367 0.220 1.975 1.978 1.974 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.231 0.223 0.234 44 11.194 0.386 0.208 1.976 1.980 1.974 1.980 1.971 0.007 0.005 0.008 0.006 0.007 0.231 0.228 0.228 45 11.190 0.375 0.217 1.974 1.978 1.973 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.232 0.222 0.234 46 11.202 0.397 0.208 1.978 1.978 1.973 1.977 1.973 0.006 0.006 0.009 0.006 0.006 0.236 0.222 0.225 47 11.192 0.375 0.215 1.973 1.980 1.974 1.978 1.976 0.006 0.005 0.008 0.006 0.006 0.226 0.229 0.236 48 11.192 0.349 0.241 1.977 1.977 1.972 1.980 1.974 0.006 0.006 0.007 0.006 0.005 0.240 0.230 0.223 61 11.170 0.331 0.237 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 62 11.159 0.321 0.241 1.976 1.979 1.973 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.229 0.225 0.232 63 11.167 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 0.227 0.233 64 11.171 0.331 0.237 1.975 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.229 0.234 65 11.172 0.332 0.237 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.229 0.233 66 11.180 0.332 0.239 1.976 1.980 1.972 1.980 1.976 0.005 0.005 0.006 0.004 0.006 0.231 0.234 0.234 67 11.174 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.227 68 11.171 0.342 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 69 11.168 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 0.227 0.227 70 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 0.230 0.229 0.230 71 11.175 0.338 0.235 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 0.343 0.230 1.976 1.980 1.973 1.979 1.975 0.005 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 0.005 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 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.321 0.244 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 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 0.231 91 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 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 1.975 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 0.201 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 2.137 0.476 0.034 0.174 0.281 0.156 0.124 0.060 0.144 0.154 0.127 0.102 0.142 0.163 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 32. Mean atomic displacement = 0.0232 * Maximum dynamic memory allocated = 1561 MB siesta: ============================== Begin CG move = 95 ============================== outcoor: Atomic coordinates (fractional): 0.48712758 0.42153824 0.37773212 1 1 O 0.48088196 0.92064404 0.37397224 1 2 O 0.98664366 0.15553676 0.38195949 1 3 O 0.99084502 0.65020918 0.37748211 1 4 O 0.65479827 0.16944044 0.37550119 1 5 O 0.63728849 0.67760745 0.38260169 1 6 O 0.82865708 0.42452591 0.37848005 1 7 O 0.81934685 0.91178445 0.37594054 1 8 O 0.14471359 0.43227913 0.37821469 1 9 O 0.15050424 0.91243293 0.37674823 1 10 O 0.31751509 0.17181382 0.37611092 1 11 O 0.30575919 0.66092113 0.37776436 1 12 O 0.65199987 0.33749131 0.36704715 2 13 Zn 0.64937470 0.83644952 0.36574978 2 14 Zn 0.99301340 0.31928809 0.38423296 2 15 Zn 0.98538952 0.82650538 0.36725738 2 16 Zn 0.31747017 0.33925469 0.36770546 2 17 Zn 0.31731928 0.82988900 0.36679952 2 18 Zn 0.48451521 0.08868471 0.36573372 2 19 Zn 0.48299081 0.58747947 0.36785658 2 20 Zn 0.15492579 0.07962792 0.36781549 2 21 Zn -0.05572856 0.49242731 0.34721843 2 22 Zn 0.81992470 0.07992558 0.36662690 2 23 Zn 0.80294804 0.59677068 0.38694970 2 24 Zn 0.64676234 0.33430427 0.32383178 1 25 O 0.65273129 0.82987152 0.32286567 1 26 O 0.98140688 0.34302591 0.32294936 1 27 O 0.98502113 0.83493578 0.32358705 1 28 O 0.31902697 0.33512405 0.32403946 1 29 O 0.31347832 0.82879658 0.32292281 1 30 O 0.48434768 0.08249621 0.32207079 1 31 O 0.48000565 0.58778920 0.32378739 1 32 O 0.14994678 0.08794058 0.32379771 1 33 O 0.14079530 0.57945568 0.32951913 1 34 O 0.81856979 0.08728522 0.32295499 1 35 O 0.82515296 0.58016356 0.31986812 1 36 O 0.80592284 0.40956273 0.30710226 2 37 Zn 0.81761645 0.92051223 0.30971120 2 38 Zn 0.15569988 0.41254948 0.30914515 2 39 Zn 0.15128474 0.92152163 0.30967159 2 40 Zn 0.48337723 0.42067385 0.30961508 2 41 Zn 0.48329564 0.91263870 0.30968774 2 42 Zn 0.65032994 0.16897842 0.30915714 2 43 Zn 0.65102253 0.66280633 0.30932907 2 44 Zn 0.31797990 0.16897249 0.30922651 2 45 Zn 0.30911827 0.66282888 0.30950790 2 46 Zn 0.98470055 0.17177476 0.30947906 2 47 Zn 0.98488026 0.67614692 0.30770120 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 0.15931908 0.58747136 0.36981626 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: 96 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = -0.0000 0.0000 -7.3065 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 -117982.7643 -117982.6895 -117982.7709 0.0945 -5.1290 Dipole moment in unit cell = -0.0000 0.0000 -23.5961 D Electric field for dipole correction = 0.000000 -0.000000 0.006522 Ry/Bohr/e siesta: 2 -118018.9883 -117980.8538 -117980.9471 1.8260 -2.5914 Dipole moment in unit cell = -0.0000 0.0000 -7.5535 D Electric field for dipole correction = 0.000000 -0.000000 0.002088 Ry/Bohr/e siesta: 3 -117982.7331 -117982.6786 -117982.7549 0.0547 -5.1122 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: 4 -117982.7280 -117982.6720 -117982.7591 0.0564 -5.1024 Dipole moment in unit cell = -0.0000 0.0000 -7.6941 D Electric field for dipole correction = 0.000000 -0.000000 0.002127 Ry/Bohr/e siesta: 5 -117982.7258 -117982.6679 -117982.7511 0.0563 -5.0990 Dipole moment in unit cell = -0.0000 0.0000 -7.4957 D Electric field for dipole correction = 0.000000 -0.000000 0.002072 Ry/Bohr/e siesta: 6 -117982.7161 -117982.6618 -117982.7436 0.0490 -5.1210 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: 7 -117982.7154 -117982.6621 -117982.7472 0.0438 -5.1335 Dipole moment in unit cell = -0.0000 0.0000 -7.4696 D Electric field for dipole correction = 0.000000 -0.000000 0.002065 Ry/Bohr/e siesta: 8 -117982.7154 -117982.6562 -117982.7443 0.0389 -5.1231 Dipole moment in unit cell = -0.0000 0.0000 -7.4877 D Electric field for dipole correction = 0.000000 -0.000000 0.002070 Ry/Bohr/e siesta: 9 -117982.7140 -117982.6571 -117982.7426 0.0438 -5.1191 Dipole moment in unit cell = -0.0000 0.0000 -7.4619 D Electric field for dipole correction = 0.000000 -0.000000 0.002062 Ry/Bohr/e siesta: 10 -117982.7128 -117982.6578 -117982.7445 0.0231 -5.1200 Dipole moment in unit cell = -0.0000 0.0000 -7.4725 D Electric field for dipole correction = 0.000000 -0.000000 0.002065 Ry/Bohr/e siesta: 11 -117982.7135 -117982.6560 -117982.7433 0.0201 -5.1171 Dipole moment in unit cell = -0.0000 0.0000 -7.6675 D Electric field for dipole correction = 0.000000 -0.000000 0.002119 Ry/Bohr/e siesta: 12 -117982.7125 -117982.6586 -117982.7456 0.0125 -5.0957 Dipole moment in unit cell = -0.0000 0.0000 -7.6894 D Electric field for dipole correction = 0.000000 -0.000000 0.002125 Ry/Bohr/e siesta: 13 -117982.7125 -117982.6600 -117982.7437 0.0072 -5.0930 Dipole moment in unit cell = -0.0000 0.0000 -7.6455 D Electric field for dipole correction = 0.000000 -0.000000 0.002113 Ry/Bohr/e siesta: 14 -117982.7113 -117982.6664 -117982.7499 0.0083 -5.1025 Dipole moment in unit cell = -0.0000 0.0000 -7.5989 D Electric field for dipole correction = 0.000000 -0.000000 0.002100 Ry/Bohr/e siesta: 15 -117982.7106 -117982.6732 -117982.7567 0.0124 -5.1112 Dipole moment in unit cell = -0.0000 0.0000 -7.5718 D Electric field for dipole correction = 0.000000 -0.000000 0.002093 Ry/Bohr/e siesta: 16 -117982.7101 -117982.6782 -117982.7622 0.0047 -5.1159 Dipole moment in unit cell = -0.0000 0.0000 -7.5866 D Electric field for dipole correction = 0.000000 -0.000000 0.002097 Ry/Bohr/e siesta: 17 -117982.7100 -117982.6790 -117982.7636 0.0028 -5.1142 Dipole moment in unit cell = -0.0000 0.0000 -7.5676 D Electric field for dipole correction = 0.000000 -0.000000 0.002092 Ry/Bohr/e siesta: 18 -117982.7095 -117982.6857 -117982.7701 0.0027 -5.1164 Dipole moment in unit cell = -0.0000 0.0000 -7.5990 D Electric field for dipole correction = 0.000000 -0.000000 0.002100 Ry/Bohr/e siesta: 19 -117982.7092 -117982.6907 -117982.7757 0.0028 -5.1112 Dipole moment in unit cell = -0.0000 0.0000 -7.6020 D Electric field for dipole correction = 0.000000 -0.000000 0.002101 Ry/Bohr/e siesta: 20 -117982.7091 -117982.6921 -117982.7768 0.0016 -5.1106 Dipole moment in unit cell = -0.0000 0.0000 -7.5885 D Electric field for dipole correction = 0.000000 -0.000000 0.002097 Ry/Bohr/e siesta: 21 -117982.7091 -117982.6944 -117982.7791 0.0011 -5.1123 Dipole moment in unit cell = -0.0000 0.0000 -7.5866 D Electric field for dipole correction = 0.000000 -0.000000 0.002097 Ry/Bohr/e siesta: 22 -117982.7092 -117982.6948 -117982.7797 0.0008 -5.1126 Dipole moment in unit cell = -0.0000 0.0000 -7.5917 D Electric field for dipole correction = 0.000000 -0.000000 0.002098 Ry/Bohr/e siesta: 23 -117982.7094 -117982.7001 -117982.7850 0.0007 -5.1116 Dipole moment in unit cell = -0.0000 0.0000 -7.5868 D Electric field for dipole correction = 0.000000 -0.000000 0.002097 Ry/Bohr/e siesta: 24 -117982.7094 -117982.7009 -117982.7856 0.0006 -5.1122 Dipole moment in unit cell = -0.0000 0.0000 -7.5852 D Electric field for dipole correction = 0.000000 -0.000000 0.002097 Ry/Bohr/e siesta: 25 -117982.7094 -117982.7017 -117982.7863 0.0006 -5.1124 Dipole moment in unit cell = -0.0000 0.0000 -7.5886 D Electric field for dipole correction = 0.000000 -0.000000 0.002098 Ry/Bohr/e siesta: 26 -117982.7094 -117982.7026 -117982.7873 0.0003 -5.1118 Dipole moment in unit cell = -0.0000 0.0000 -7.5869 D Electric field for dipole correction = 0.000000 -0.000000 0.002097 Ry/Bohr/e siesta: E_KS(eV) = -117982.7029 siesta: Atomic forces (eV/Ang): 1 -0.080207 -0.197575 -0.018060 2 0.060640 -0.098462 -0.012447 3 -0.049143 -0.382607 -0.103907 4 0.345506 0.036100 -0.181466 5 -0.008429 -0.004138 0.003197 6 0.081998 0.010076 -0.064425 7 -0.130572 -0.049498 0.085099 8 0.040507 0.021608 -0.015655 9 0.091147 -0.007552 -0.170625 10 -0.015657 -0.040591 -0.073537 11 -0.070547 -0.023882 0.026176 12 0.700481 0.599931 0.187273 13 0.029207 0.102114 0.235319 14 0.049660 0.073077 0.039573 15 0.105422 0.378051 0.106835 16 -0.049037 0.195058 -0.056929 17 0.065388 0.086281 -0.027513 18 -0.008920 -0.059352 0.012893 19 0.068874 -0.052964 -0.029367 20 0.138097 0.052450 -0.093322 21 -0.264342 -0.108070 -0.045250 22 -0.077197 0.068803 -0.007358 23 -0.041468 -0.040412 0.163451 24 0.028089 0.019574 0.096115 25 -0.019579 0.047558 0.070805 26 -0.005098 0.027523 -0.002158 27 0.052277 0.003246 0.050453 28 -0.001710 0.168064 0.089508 29 0.028980 0.049557 -0.029689 30 0.043070 0.075210 0.033400 31 -0.030006 -0.008825 -0.021785 32 0.091182 -0.071119 0.052875 33 0.008296 0.006872 -0.062228 34 0.016510 0.078080 -0.235468 35 0.044990 0.056322 0.069294 36 -0.118766 0.004004 0.080087 37 -0.017863 -0.018090 -0.074113 38 -0.001001 -0.062190 -0.019895 39 -0.104784 0.060469 0.110475 40 -0.016932 -0.052041 0.060810 41 -0.024635 0.033566 0.066074 42 0.003800 -0.010620 0.012324 43 0.000510 0.019646 -0.017135 44 0.009808 0.042124 -0.089304 45 -0.028852 0.143090 0.019515 46 -0.008644 0.024623 -0.079749 47 0.002872 0.068721 0.032969 48 0.083927 -0.052319 -0.078121 49 -0.040858 -0.041813 -0.780832 50 0.038716 -0.002092 0.323284 51 0.056508 0.176491 0.402898 52 -0.027934 0.014671 0.324862 53 0.008163 0.060495 0.374438 54 -0.018567 -0.042393 0.270640 55 0.040599 0.115391 0.505246 56 0.017229 -0.083670 0.554955 57 0.011601 0.136783 0.559121 58 0.203008 0.000394 0.209068 59 -0.047543 0.099576 0.521473 60 -0.227698 -0.176997 0.815058 61 -0.023440 0.023925 0.105743 62 -0.116710 0.076200 0.110691 63 0.003622 0.006586 0.150056 64 0.057132 0.076123 0.054950 65 0.027312 0.033039 0.086337 66 0.060751 0.044540 -0.135443 67 0.078137 -0.127298 -0.117300 68 0.029361 0.047103 -0.000524 69 -0.006032 -0.133599 -0.089618 70 -0.004659 0.123612 -0.108409 71 -0.089043 -0.132505 -0.200074 72 -0.021670 -0.015499 0.008472 73 0.009081 0.008090 -0.054762 74 0.027789 0.000579 0.004447 75 0.000136 0.007886 -0.058019 76 -0.008993 0.009464 -0.026118 77 -0.004050 0.005235 -0.055340 78 -0.014294 -0.002168 -0.005351 79 -0.010719 0.020469 0.019542 80 -0.008242 -0.018773 0.009782 81 0.006816 0.027279 0.036819 82 0.001938 -0.019884 0.018802 83 0.003435 0.018497 0.008220 84 0.007684 -0.008227 -0.008113 85 -0.001565 0.017718 0.098381 86 0.000952 0.044738 0.066485 87 0.003695 0.027273 0.108634 88 0.006245 0.040758 0.088127 89 -0.004186 0.023259 0.110109 90 -0.009842 0.047890 0.106227 91 0.007432 -0.020122 -0.114768 92 0.002999 -0.009546 -0.104247 93 -0.009613 -0.023563 -0.116040 94 -0.009551 -0.012576 -0.101370 95 0.001300 -0.019793 -0.108348 96 0.006079 -0.005477 -0.094162 97 -0.001370 0.025272 0.152100 98 -0.001570 0.019200 0.157652 99 0.000219 0.027495 0.156471 100 0.000437 0.020095 0.160190 101 0.001685 0.024284 0.151111 102 0.002584 0.017543 0.157733 103 0.003836 -0.016073 0.019714 104 0.004350 -0.019204 0.012457 105 -0.001621 -0.016424 0.014045 106 -0.002129 -0.019405 0.009204 107 -0.001978 -0.015082 0.018505 108 -0.001109 -0.018223 0.016520 109 0.000584 -0.171937 -0.166873 110 0.000113 -0.168785 -0.170677 111 0.001614 -0.170365 -0.168252 112 0.001042 -0.167535 -0.171904 113 -0.003210 -0.170526 -0.168647 114 -0.001938 -0.167801 -0.172405 115 -0.000179 0.067284 -0.205218 116 -0.001851 0.072087 -0.204050 117 -0.001998 0.066192 -0.201561 118 -0.001520 0.070649 -0.202911 119 0.001966 0.064535 -0.204248 120 0.001569 0.071365 -0.202701 121 -0.000291 0.067988 -0.342306 122 -0.000207 0.066086 -0.339012 123 0.000714 0.069083 -0.336228 124 0.000615 0.066838 -0.335556 125 -0.000491 0.067181 -0.349630 126 -0.000216 0.064938 -0.350122 127 -0.000070 -0.030026 -0.205657 128 0.000073 -0.030689 -0.207881 129 0.000139 -0.030800 -0.210548 130 -0.000036 -0.031074 -0.210124 131 -0.000073 -0.028900 -0.197297 132 -0.000115 -0.028921 -0.196324 133 -0.978097 -0.579468 -0.325876 ---------------------------------------- Tot 0.051832 0.716443 -0.951266 ---------------------------------------- Max 0.978097 Res 0.149930 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.978097 constrained Stress-tensor-Voigt (kbar): -18.07 -17.65 -8.31 -0.32 -0.59 -0.22 (Free)E + p*V (eV/cell) -117934.2183 Target enthalpy (eV/cell) -117982.7876 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 6.750 1.849 -0.027 1.628 1.893 1.672 -0.076 -0.139 -0.080 0.006 0.006 0.004 0.006 0.006 2 6.737 1.846 -0.025 1.647 1.880 1.648 -0.077 -0.133 -0.077 0.006 0.006 0.003 0.006 0.007 3 6.756 1.849 -0.029 1.650 1.909 1.632 -0.069 -0.132 -0.081 0.007 0.005 0.004 0.005 0.007 4 6.763 1.798 -0.015 1.709 1.824 1.703 -0.090 -0.102 -0.088 0.007 0.005 0.004 0.004 0.005 5 6.734 1.852 -0.027 1.655 1.890 1.623 -0.076 -0.136 -0.076 0.006 0.006 0.003 0.006 0.006 6 6.762 1.849 -0.030 1.646 1.885 1.668 -0.080 -0.128 -0.075 0.007 0.005 0.004 0.005 0.007 7 6.789 1.873 -0.047 1.703 1.812 1.724 -0.097 -0.110 -0.101 0.007 0.006 0.005 0.006 0.009 8 6.746 1.851 -0.028 1.662 1.891 1.634 -0.081 -0.137 -0.074 0.007 0.006 0.004 0.006 0.006 9 6.758 1.789 -0.010 1.706 1.837 1.683 -0.085 -0.101 -0.085 0.003 0.004 0.003 0.005 0.008 10 6.742 1.846 -0.025 1.674 1.882 1.626 -0.078 -0.136 -0.075 0.006 0.006 0.004 0.006 0.007 11 6.740 1.849 -0.027 1.656 1.905 1.619 -0.076 -0.138 -0.076 0.006 0.006 0.003 0.006 0.007 12 6.807 1.799 -0.016 1.694 1.841 1.736 -0.082 -0.099 -0.092 0.007 0.005 0.004 0.005 0.005 25 6.809 1.860 -0.043 1.755 1.756 1.755 -0.101 -0.109 -0.098 0.007 0.008 0.006 0.008 0.007 26 6.798 1.861 -0.042 1.745 1.752 1.756 -0.100 -0.107 -0.101 0.006 0.007 0.005 0.008 0.006 27 6.806 1.870 -0.048 1.719 1.821 1.732 -0.105 -0.119 -0.098 0.009 0.006 0.006 0.006 0.006 28 6.799 1.859 -0.041 1.741 1.753 1.757 -0.095 -0.107 -0.102 0.006 0.007 0.006 0.008 0.007 29 6.803 1.859 -0.041 1.750 1.755 1.751 -0.100 -0.108 -0.097 0.006 0.008 0.006 0.008 0.006 30 6.793 1.857 -0.039 1.738 1.758 1.750 -0.097 -0.107 -0.100 0.006 0.007 0.005 0.007 0.007 31 6.795 1.860 -0.041 1.750 1.749 1.749 -0.100 -0.107 -0.099 0.006 0.008 0.005 0.007 0.006 32 6.794 1.857 -0.039 1.753 1.764 1.729 -0.100 -0.107 -0.096 0.007 0.007 0.005 0.007 0.006 33 6.792 1.861 -0.041 1.749 1.752 1.740 -0.097 -0.107 -0.098 0.006 0.007 0.005 0.007 0.006 34 6.760 1.830 -0.027 1.771 1.695 1.756 -0.101 -0.085 -0.106 0.006 0.004 0.007 0.005 0.006 35 6.800 1.860 -0.042 1.749 1.759 1.747 -0.099 -0.109 -0.099 0.006 0.008 0.005 0.007 0.006 36 6.818 1.862 -0.047 1.738 1.831 1.727 -0.105 -0.118 -0.103 0.007 0.006 0.006 0.006 0.009 49 6.840 1.856 -0.046 1.781 1.760 1.774 -0.110 -0.102 -0.109 0.007 0.008 0.006 0.008 0.007 50 6.819 1.855 -0.042 1.768 1.753 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.821 1.855 -0.043 1.767 1.748 1.771 -0.105 -0.103 -0.105 0.007 0.008 0.006 0.008 0.007 52 6.818 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 53 6.819 1.855 -0.042 1.767 1.754 1.764 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.007 54 6.819 1.855 -0.042 1.768 1.753 1.763 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.813 1.855 -0.041 1.756 1.758 1.761 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.814 1.855 -0.041 1.756 1.763 1.758 -0.102 -0.109 -0.101 0.007 0.008 0.006 0.008 0.007 57 6.812 1.855 -0.041 1.758 1.757 1.759 -0.102 -0.108 -0.102 0.006 0.008 0.006 0.008 0.007 58 6.824 1.856 -0.043 1.769 1.753 1.769 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.007 59 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 60 6.807 1.855 -0.040 1.760 1.749 1.757 -0.102 -0.106 -0.100 0.007 0.007 0.006 0.007 0.007 73 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 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 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 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 77 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 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 1.748 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 1.748 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 1.747 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 1.748 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 1.766 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 -0.042 1.765 1.749 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 1.773 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 1.736 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 11.147 0.352 0.226 1.965 1.977 1.968 1.979 1.959 0.009 0.008 0.009 0.007 0.009 0.229 0.227 0.223 14 11.137 0.317 0.250 1.960 1.970 1.962 1.972 1.956 0.010 0.009 0.011 0.010 0.010 0.227 0.239 0.234 15 11.159 0.413 0.228 1.965 1.982 1.966 1.989 1.962 0.011 0.006 0.004 0.003 0.010 0.233 0.181 0.206 16 11.133 0.331 0.241 1.954 1.979 1.966 1.976 1.967 0.010 0.007 0.010 0.008 0.010 0.216 0.228 0.230 17 11.137 0.336 0.238 1.963 1.977 1.968 1.979 1.959 0.010 0.008 0.010 0.007 0.010 0.224 0.227 0.223 18 11.117 0.308 0.255 1.953 1.977 1.965 1.974 1.962 0.010 0.008 0.010 0.008 0.010 0.219 0.230 0.227 19 11.132 0.324 0.247 1.950 1.975 1.960 1.973 1.956 0.011 0.009 0.011 0.009 0.011 0.230 0.233 0.230 20 11.130 0.311 0.250 1.971 1.975 1.972 1.976 1.953 0.009 0.007 0.010 0.007 0.010 0.225 0.233 0.221 21 11.138 0.332 0.242 1.946 1.974 1.966 1.974 1.964 0.010 0.009 0.011 0.009 0.011 0.233 0.234 0.223 22 11.130 0.083 0.407 1.976 1.977 1.981 1.975 1.978 0.006 0.006 0.004 0.005 0.006 0.250 0.241 0.236 23 11.140 0.333 0.239 1.952 1.973 1.967 1.973 1.963 0.010 0.009 0.011 0.009 0.010 0.231 0.234 0.225 24 11.155 0.422 0.221 1.968 1.987 1.967 1.983 1.965 0.010 0.003 0.003 0.006 0.011 0.214 0.172 0.224 37 11.187 0.279 0.288 1.976 1.980 1.969 1.976 1.974 0.005 0.004 0.006 0.005 0.006 0.235 0.243 0.242 38 11.181 0.365 0.220 1.973 1.978 1.973 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.233 0.224 0.229 39 11.194 0.352 0.239 1.975 1.979 1.973 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.222 0.228 0.244 40 11.187 0.370 0.218 1.973 1.978 1.972 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.235 0.225 0.230 41 11.190 0.361 0.225 1.976 1.977 1.974 1.979 1.974 0.005 0.006 0.007 0.005 0.006 0.232 0.227 0.236 42 11.179 0.370 0.216 1.974 1.979 1.973 1.979 1.974 0.006 0.005 0.008 0.005 0.007 0.230 0.223 0.229 43 11.185 0.366 0.221 1.974 1.978 1.974 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.231 0.223 0.235 44 11.191 0.381 0.210 1.976 1.980 1.974 1.979 1.971 0.007 0.005 0.008 0.006 0.007 0.231 0.228 0.229 45 11.191 0.377 0.215 1.974 1.978 1.973 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.232 0.222 0.234 46 11.197 0.390 0.211 1.978 1.978 1.973 1.977 1.973 0.006 0.006 0.009 0.007 0.006 0.236 0.221 0.226 47 11.196 0.381 0.213 1.973 1.980 1.974 1.979 1.976 0.006 0.005 0.008 0.006 0.007 0.226 0.229 0.236 48 11.185 0.342 0.244 1.977 1.976 1.972 1.980 1.974 0.006 0.006 0.008 0.006 0.005 0.239 0.229 0.222 61 11.170 0.331 0.237 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 62 11.159 0.321 0.241 1.976 1.979 1.973 1.980 1.975 0.005 0.005 0.007 0.005 0.005 0.229 0.225 0.232 63 11.167 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 64 11.171 0.331 0.237 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.230 0.229 0.234 65 11.172 0.332 0.237 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.229 0.233 66 11.179 0.331 0.239 1.976 1.980 1.972 1.980 1.976 0.005 0.005 0.006 0.004 0.006 0.231 0.234 0.234 67 11.174 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.228 68 11.171 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 69 11.168 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 0.227 0.227 70 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 0.230 0.229 0.231 71 11.176 0.338 0.235 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 0.343 0.230 1.976 1.980 1.973 1.979 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 0.233 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 0.321 0.244 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 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 0.231 91 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 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 1.975 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 0.201 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 2.122 0.468 0.034 0.171 0.281 0.155 0.123 0.060 0.139 0.152 0.126 0.104 0.143 0.165 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1564 MB siesta: ============================== Begin CG move = 96 ============================== outcoor: Atomic coordinates (fractional): 0.48716426 0.42130951 0.37775827 1 1 O 0.48088627 0.92072893 0.37398190 1 2 O 0.98657043 0.15473017 0.38198629 1 3 O 0.99087063 0.65067741 0.37755247 1 4 O 0.65498958 0.16943335 0.37549579 1 5 O 0.63705735 0.67779680 0.38263345 1 6 O 0.82854067 0.42458633 0.37824603 1 7 O 0.81906286 0.91178909 0.37592995 1 8 O 0.14487860 0.43213577 0.37831787 1 9 O 0.15073734 0.91252537 0.37679285 1 10 O 0.31763552 0.17193031 0.37610639 1 11 O 0.30593837 0.66115761 0.37779662 1 12 O 0.65193510 0.33751703 0.36701440 2 13 Zn 0.64920782 0.83656967 0.36573461 2 14 Zn 0.99287339 0.31919131 0.38415523 2 15 Zn 0.98531790 0.82692767 0.36723344 2 16 Zn 0.31766250 0.33942195 0.36769078 2 17 Zn 0.31740890 0.82975989 0.36678509 2 18 Zn 0.48469585 0.08872514 0.36575083 2 19 Zn 0.48282207 0.58746803 0.36783973 2 20 Zn 0.15532195 0.07952817 0.36781060 2 21 Zn -0.05496820 0.49244878 0.34714132 2 22 Zn 0.81971960 0.07972693 0.36657368 2 23 Zn 0.80257602 0.59682653 0.38694868 2 24 Zn 0.64677642 0.33430373 0.32377683 1 25 O 0.65266125 0.83008150 0.32285604 1 26 O 0.98150465 0.34280425 0.32294663 1 27 O 0.98505698 0.83508976 0.32359269 1 28 O 0.31901207 0.33494763 0.32400784 1 29 O 0.31350704 0.82892256 0.32292010 1 30 O 0.48431477 0.08234532 0.32210155 1 31 O 0.47987437 0.58772279 0.32379852 1 32 O 0.14991604 0.08797183 0.32379143 1 33 O 0.14067068 0.57937582 0.32970533 1 34 O 0.81863248 0.08736578 0.32296792 1 35 O 0.82520009 0.58029423 0.31986425 1 36 O 0.80589941 0.40971089 0.30711864 2 37 Zn 0.81768064 0.92053035 0.30969786 2 38 Zn 0.15578386 0.41252416 0.30913004 2 39 Zn 0.15132280 0.92155765 0.30965794 2 40 Zn 0.48328949 0.42064377 0.30961963 2 41 Zn 0.48323485 0.91262382 0.30967283 2 42 Zn 0.65029887 0.16893670 0.30914343 2 43 Zn 0.65103269 0.66296453 0.30931939 2 44 Zn 0.31796765 0.16869262 0.30924010 2 45 Zn 0.30911472 0.66307426 0.30950820 2 46 Zn 0.98473668 0.17167873 0.30947071 2 47 Zn 0.98505977 0.67597237 0.30774113 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 0.15853373 0.58728123 0.36989649 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: 97 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = -0.0000 0.0000 -7.6256 D Electric field for dipole correction = 0.000000 -0.000000 0.002108 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117982.7157 -117982.7048 -117982.7894 0.0210 -5.1098 Dipole moment in unit cell = -0.0000 0.0000 -6.1325 D Electric field for dipole correction = 0.000000 -0.000000 0.001695 Ry/Bohr/e siesta: 2 -117983.4636 -117982.7061 -117982.7890 0.1762 -5.1174 Dipole moment in unit cell = -0.0000 0.0000 -7.5961 D Electric field for dipole correction = 0.000000 -0.000000 0.002100 Ry/Bohr/e siesta: 3 -117982.7141 -117982.7053 -117982.7771 0.0202 -5.1135 Dipole moment in unit cell = -0.0000 0.0000 -7.5831 D Electric field for dipole correction = 0.000000 -0.000000 0.002096 Ry/Bohr/e siesta: 4 -117982.7135 -117982.7057 -117982.7896 0.0195 -5.1150 Dipole moment in unit cell = -0.0000 0.0000 -7.6013 D Electric field for dipole correction = 0.000000 -0.000000 0.002101 Ry/Bohr/e siesta: 5 -117982.7134 -117982.7061 -117982.7905 0.0178 -5.1131 Dipole moment in unit cell = -0.0000 0.0000 -7.6033 D Electric field for dipole correction = 0.000000 -0.000000 0.002102 Ry/Bohr/e siesta: 6 -117982.7128 -117982.7069 -117982.7909 0.0148 -5.1130 Dipole moment in unit cell = -0.0000 0.0000 -7.6436 D Electric field for dipole correction = 0.000000 -0.000000 0.002113 Ry/Bohr/e siesta: 7 -117982.7133 -117982.7080 -117982.7924 0.0097 -5.1092 Dipole moment in unit cell = -0.0000 0.0000 -7.6449 D Electric field for dipole correction = 0.000000 -0.000000 0.002113 Ry/Bohr/e siesta: 8 -117982.7134 -117982.7088 -117982.7923 0.0072 -5.1095 Dipole moment in unit cell = -0.0000 0.0000 -7.6040 D Electric field for dipole correction = 0.000000 -0.000000 0.002102 Ry/Bohr/e siesta: 9 -117982.7133 -117982.7104 -117982.7937 0.0077 -5.1149 Dipole moment in unit cell = -0.0000 0.0000 -7.6038 D Electric field for dipole correction = 0.000000 -0.000000 0.002102 Ry/Bohr/e siesta: 10 -117982.7132 -117982.7110 -117982.7948 0.0029 -5.1150 Dipole moment in unit cell = -0.0000 0.0000 -7.5970 D Electric field for dipole correction = 0.000000 -0.000000 0.002100 Ry/Bohr/e siesta: 11 -117982.7132 -117982.7113 -117982.7952 0.0034 -5.1157 Dipole moment in unit cell = -0.0000 0.0000 -7.6028 D Electric field for dipole correction = 0.000000 -0.000000 0.002101 Ry/Bohr/e siesta: 12 -117982.7129 -117982.7118 -117982.7958 0.0013 -5.1134 Dipole moment in unit cell = -0.0000 0.0000 -7.5983 D Electric field for dipole correction = 0.000000 -0.000000 0.002100 Ry/Bohr/e siesta: 13 -117982.7128 -117982.7120 -117982.7960 0.0011 -5.1137 Dipole moment in unit cell = -0.0000 0.0000 -7.6037 D Electric field for dipole correction = 0.000000 -0.000000 0.002102 Ry/Bohr/e siesta: 14 -117982.7129 -117982.7122 -117982.7964 0.0009 -5.1127 Dipole moment in unit cell = -0.0000 0.0000 -7.6033 D Electric field for dipole correction = 0.000000 -0.000000 0.002102 Ry/Bohr/e siesta: 15 -117982.7129 -117982.7122 -117982.7963 0.0007 -5.1128 Dipole moment in unit cell = -0.0000 0.0000 -7.6019 D Electric field for dipole correction = 0.000000 -0.000000 0.002101 Ry/Bohr/e siesta: 16 -117982.7130 -117982.7125 -117982.7965 0.0005 -5.1132 Dipole moment in unit cell = -0.0000 0.0000 -7.6008 D Electric field for dipole correction = 0.000000 -0.000000 0.002101 Ry/Bohr/e siesta: E_KS(eV) = -117982.7126 siesta: Atomic forces (eV/Ang): 1 -0.069888 -0.137240 -0.019018 2 0.042410 -0.100053 -0.011298 3 -0.029467 -0.234875 -0.104179 4 0.264298 0.007950 -0.169621 5 -0.022015 0.015150 0.006571 6 0.068253 0.002539 -0.076048 7 -0.099690 -0.031612 0.136223 8 0.057567 0.008957 -0.007368 9 0.065012 -0.018423 -0.177641 10 -0.029717 -0.067975 -0.079473 11 -0.064425 -0.023496 0.023062 12 0.494668 0.454573 0.142756 13 0.037763 0.082059 0.209654 14 0.052304 0.047575 0.043308 15 0.102368 0.271181 0.122354 16 -0.011287 0.177566 -0.046604 17 0.030446 0.051979 -0.027325 18 -0.018136 -0.029831 0.022668 19 0.045239 -0.051020 -0.032450 20 0.158430 0.034714 -0.071408 21 -0.259159 -0.076928 -0.041307 22 -0.163445 0.064335 0.018154 23 -0.020392 -0.010385 0.145150 24 0.053252 -0.002600 0.059812 25 -0.028059 0.042267 0.090465 26 0.001604 0.006118 -0.004698 27 0.055641 0.018532 0.044417 28 0.001255 0.137481 0.076420 29 0.025649 0.056136 -0.017248 30 0.034168 0.062379 0.033642 31 -0.016658 0.004145 -0.029417 32 0.098064 -0.054419 0.041296 33 0.012568 -0.007887 -0.055261 34 0.014501 0.070700 -0.300532 35 0.030583 0.041973 0.053255 36 -0.120582 -0.005097 0.087116 37 -0.004356 -0.020745 -0.082273 38 -0.012464 -0.058288 -0.014568 39 -0.097632 0.054386 0.115283 40 -0.025696 -0.052592 0.064380 41 -0.014406 0.035464 0.057230 42 0.015737 -0.000045 0.010995 43 -0.001476 0.016947 -0.009222 44 -0.000429 0.019069 -0.077477 45 -0.019500 0.157708 0.010500 46 -0.006172 -0.023548 -0.071857 47 -0.002568 0.080409 0.029399 48 0.062468 -0.027585 -0.096516 49 -0.038043 -0.040855 -0.772838 50 0.039055 -0.001678 0.321443 51 0.056085 0.182388 0.406546 52 -0.027027 0.013456 0.322556 53 0.005832 0.062558 0.372600 54 -0.019717 -0.042919 0.266411 55 0.039869 0.111941 0.503586 56 0.015622 -0.081480 0.556227 57 0.011966 0.134874 0.556110 58 0.208448 0.000151 0.228551 59 -0.047147 0.096661 0.523008 60 -0.231634 -0.176652 0.823844 61 -0.023255 0.025158 0.103574 62 -0.116503 0.074338 0.110804 63 0.002794 0.008261 0.147621 64 0.059171 0.071883 0.053997 65 0.027991 0.034894 0.084125 66 0.058884 0.045228 -0.140567 67 0.082286 -0.129575 -0.117210 68 0.029350 0.049621 -0.004878 69 -0.010098 -0.134755 -0.089647 70 -0.004882 0.122663 -0.109199 71 -0.089131 -0.131093 -0.197967 72 -0.021484 -0.015066 0.006060 73 0.009059 0.007825 -0.054075 74 0.027853 0.000928 0.005001 75 0.000274 0.007464 -0.057592 76 -0.009440 0.010080 -0.025085 77 -0.004179 0.004829 -0.054925 78 -0.013912 -0.002309 -0.003838 79 -0.011302 0.020691 0.020179 80 -0.008310 -0.019168 0.011286 81 0.007333 0.027483 0.037708 82 0.002085 -0.019874 0.019860 83 0.003507 0.018360 0.008212 84 0.007608 -0.008200 -0.007028 85 -0.001547 0.017508 0.098120 86 0.000707 0.044762 0.066143 87 0.003760 0.027087 0.108602 88 0.006341 0.040730 0.087155 89 -0.004271 0.023301 0.109839 90 -0.009701 0.047888 0.105717 91 0.007482 -0.020308 -0.115361 92 0.002911 -0.009184 -0.104648 93 -0.009850 -0.023600 -0.116021 94 -0.009600 -0.012321 -0.101756 95 0.001493 -0.019988 -0.108296 96 0.006220 -0.005060 -0.094544 97 -0.001384 0.025256 0.152004 98 -0.001600 0.019174 0.157727 99 0.000201 0.027492 0.156394 100 0.000452 0.020027 0.160213 101 0.001702 0.024231 0.150952 102 0.002541 0.017497 0.157739 103 0.003882 -0.016080 0.019722 104 0.004357 -0.019316 0.012491 105 -0.001650 -0.016407 0.014071 106 -0.002152 -0.019559 0.009249 107 -0.001981 -0.015105 0.018555 108 -0.001099 -0.018350 0.016571 109 0.000604 -0.171764 -0.166641 110 0.000136 -0.168716 -0.170558 111 0.001618 -0.170184 -0.168024 112 0.001037 -0.167458 -0.171781 113 -0.003232 -0.170357 -0.168434 114 -0.001956 -0.167728 -0.172257 115 -0.000192 0.067205 -0.205057 116 -0.001867 0.072155 -0.203862 117 -0.001995 0.066095 -0.201355 118 -0.001521 0.070708 -0.202714 119 0.001977 0.064448 -0.204081 120 0.001583 0.071434 -0.202524 121 -0.000288 0.067958 -0.342509 122 -0.000222 0.065981 -0.339182 123 0.000723 0.069035 -0.336408 124 0.000612 0.066753 -0.335715 125 -0.000498 0.067146 -0.349809 126 -0.000221 0.064856 -0.350291 127 -0.000070 -0.029977 -0.205535 128 0.000071 -0.030662 -0.207751 129 0.000140 -0.030751 -0.210426 130 -0.000035 -0.031048 -0.209993 131 -0.000074 -0.028850 -0.197176 132 -0.000115 -0.028892 -0.196195 133 -0.665620 -0.417811 -0.238465 ---------------------------------------- Tot 0.033442 0.655010 -0.920341 ---------------------------------------- Max 0.823844 Res 0.137844 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.665620 constrained Stress-tensor-Voigt (kbar): -18.04 -17.55 -8.33 -0.27 -0.57 -0.22 (Free)E + p*V (eV/cell) -117934.3628 Target enthalpy (eV/cell) -117982.7966 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 6.750 1.849 -0.027 1.628 1.894 1.672 -0.076 -0.139 -0.079 0.007 0.006 0.004 0.006 0.006 2 6.737 1.846 -0.025 1.647 1.880 1.648 -0.077 -0.133 -0.077 0.006 0.006 0.003 0.006 0.007 3 6.753 1.850 -0.029 1.649 1.909 1.630 -0.069 -0.132 -0.081 0.007 0.005 0.004 0.005 0.007 4 6.763 1.798 -0.015 1.708 1.823 1.704 -0.090 -0.101 -0.089 0.007 0.005 0.004 0.004 0.005 5 6.734 1.852 -0.027 1.655 1.891 1.623 -0.076 -0.136 -0.076 0.006 0.006 0.003 0.006 0.006 6 6.761 1.849 -0.030 1.645 1.884 1.668 -0.080 -0.128 -0.075 0.007 0.005 0.004 0.005 0.007 7 6.789 1.873 -0.047 1.703 1.813 1.724 -0.097 -0.110 -0.101 0.007 0.006 0.005 0.006 0.009 8 6.747 1.851 -0.028 1.662 1.891 1.634 -0.081 -0.137 -0.074 0.007 0.006 0.004 0.006 0.006 9 6.758 1.789 -0.010 1.706 1.837 1.683 -0.084 -0.101 -0.085 0.003 0.004 0.003 0.005 0.008 10 6.741 1.846 -0.025 1.674 1.882 1.625 -0.078 -0.136 -0.075 0.006 0.006 0.004 0.006 0.007 11 6.740 1.849 -0.027 1.656 1.905 1.619 -0.076 -0.138 -0.076 0.006 0.006 0.003 0.006 0.007 12 6.803 1.798 -0.016 1.691 1.843 1.732 -0.081 -0.100 -0.091 0.007 0.005 0.004 0.005 0.005 25 6.810 1.860 -0.043 1.755 1.757 1.755 -0.101 -0.109 -0.098 0.007 0.008 0.006 0.008 0.007 26 6.798 1.861 -0.042 1.745 1.752 1.756 -0.100 -0.107 -0.101 0.006 0.007 0.005 0.008 0.006 27 6.806 1.870 -0.048 1.719 1.821 1.733 -0.105 -0.119 -0.099 0.009 0.006 0.006 0.006 0.006 28 6.799 1.859 -0.040 1.741 1.753 1.757 -0.095 -0.107 -0.102 0.006 0.007 0.006 0.008 0.007 29 6.803 1.859 -0.041 1.749 1.755 1.751 -0.100 -0.108 -0.097 0.006 0.008 0.006 0.008 0.006 30 6.794 1.857 -0.039 1.738 1.759 1.751 -0.096 -0.107 -0.100 0.006 0.007 0.005 0.007 0.007 31 6.795 1.860 -0.041 1.750 1.748 1.749 -0.100 -0.107 -0.099 0.006 0.008 0.005 0.007 0.006 32 6.794 1.857 -0.039 1.753 1.764 1.729 -0.100 -0.107 -0.096 0.007 0.007 0.005 0.007 0.006 33 6.792 1.861 -0.041 1.749 1.752 1.740 -0.098 -0.107 -0.098 0.006 0.007 0.005 0.007 0.006 34 6.760 1.830 -0.028 1.771 1.696 1.756 -0.101 -0.086 -0.106 0.006 0.004 0.007 0.005 0.006 35 6.801 1.860 -0.042 1.750 1.759 1.747 -0.099 -0.109 -0.099 0.006 0.008 0.005 0.007 0.006 36 6.818 1.863 -0.047 1.738 1.832 1.726 -0.105 -0.118 -0.103 0.007 0.006 0.006 0.006 0.009 49 6.840 1.856 -0.046 1.781 1.760 1.774 -0.110 -0.102 -0.109 0.007 0.008 0.006 0.008 0.007 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 6.821 1.855 -0.043 1.767 1.748 1.771 -0.105 -0.103 -0.105 0.007 0.008 0.006 0.008 0.007 52 6.819 1.855 -0.042 1.768 1.752 1.764 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.819 1.855 -0.042 1.767 1.754 1.764 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 54 6.819 1.855 -0.042 1.768 1.753 1.763 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.813 1.855 -0.041 1.756 1.758 1.761 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.814 1.855 -0.041 1.756 1.763 1.758 -0.102 -0.109 -0.101 0.007 0.008 0.006 0.008 0.007 57 6.812 1.855 -0.041 1.758 1.757 1.759 -0.102 -0.108 -0.102 0.006 0.008 0.006 0.008 0.007 58 6.823 1.856 -0.043 1.769 1.753 1.769 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.007 59 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 60 6.807 1.855 -0.040 1.760 1.749 1.757 -0.102 -0.106 -0.100 0.007 0.007 0.006 0.007 0.007 73 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 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 1.765 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 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 77 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 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.108 -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 1.765 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 1.747 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 1.748 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 1.766 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 -0.042 1.765 1.749 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 1.773 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 1.736 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 11.146 0.351 0.226 1.965 1.977 1.968 1.979 1.959 0.009 0.008 0.009 0.007 0.009 0.229 0.227 0.224 14 11.137 0.316 0.251 1.960 1.970 1.961 1.972 1.956 0.010 0.009 0.011 0.010 0.010 0.227 0.239 0.234 15 11.161 0.415 0.227 1.966 1.982 1.966 1.989 1.963 0.011 0.006 0.004 0.003 0.010 0.233 0.180 0.206 16 11.133 0.331 0.241 1.954 1.979 1.966 1.976 1.967 0.010 0.007 0.010 0.008 0.010 0.216 0.228 0.230 17 11.137 0.336 0.238 1.963 1.977 1.968 1.979 1.959 0.010 0.008 0.010 0.007 0.010 0.224 0.227 0.223 18 11.117 0.308 0.255 1.953 1.977 1.965 1.974 1.962 0.010 0.008 0.010 0.008 0.010 0.220 0.230 0.227 19 11.132 0.323 0.247 1.950 1.975 1.960 1.973 1.956 0.011 0.009 0.011 0.009 0.011 0.231 0.234 0.231 20 11.131 0.312 0.250 1.971 1.974 1.972 1.976 1.953 0.009 0.007 0.010 0.007 0.010 0.225 0.233 0.222 21 11.138 0.331 0.242 1.946 1.974 1.966 1.974 1.964 0.010 0.009 0.011 0.009 0.011 0.233 0.234 0.223 22 11.130 0.081 0.408 1.976 1.977 1.982 1.974 1.978 0.006 0.006 0.004 0.005 0.006 0.249 0.241 0.236 23 11.139 0.332 0.240 1.952 1.973 1.966 1.973 1.963 0.010 0.009 0.011 0.009 0.011 0.231 0.234 0.225 24 11.155 0.423 0.220 1.968 1.987 1.967 1.983 1.965 0.010 0.003 0.003 0.006 0.011 0.213 0.172 0.224 37 11.187 0.280 0.287 1.976 1.980 1.969 1.977 1.974 0.005 0.004 0.006 0.005 0.006 0.235 0.243 0.242 38 11.181 0.365 0.221 1.973 1.978 1.973 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.233 0.224 0.229 39 11.195 0.353 0.239 1.975 1.979 1.973 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.222 0.228 0.244 40 11.187 0.369 0.219 1.973 1.978 1.972 1.979 1.976 0.006 0.006 0.008 0.005 0.006 0.235 0.225 0.230 41 11.190 0.360 0.225 1.976 1.977 1.974 1.979 1.974 0.005 0.006 0.007 0.005 0.006 0.232 0.227 0.236 42 11.178 0.369 0.217 1.974 1.979 1.973 1.979 1.974 0.006 0.005 0.008 0.005 0.007 0.230 0.223 0.229 43 11.185 0.366 0.221 1.974 1.978 1.974 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.231 0.223 0.234 44 11.192 0.382 0.210 1.976 1.980 1.974 1.980 1.971 0.007 0.005 0.008 0.006 0.007 0.231 0.228 0.228 45 11.191 0.377 0.216 1.974 1.978 1.973 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.232 0.222 0.234 46 11.198 0.391 0.210 1.978 1.978 1.973 1.977 1.973 0.006 0.006 0.009 0.007 0.006 0.236 0.221 0.226 47 11.195 0.380 0.213 1.973 1.980 1.974 1.979 1.976 0.006 0.005 0.008 0.006 0.007 0.226 0.229 0.236 48 11.186 0.343 0.243 1.977 1.976 1.972 1.980 1.974 0.006 0.006 0.007 0.006 0.005 0.239 0.229 0.222 61 11.170 0.331 0.237 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 62 11.159 0.321 0.241 1.976 1.979 1.973 1.980 1.975 0.005 0.005 0.007 0.005 0.005 0.229 0.225 0.232 63 11.167 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 64 11.171 0.331 0.237 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.230 0.229 0.234 65 11.172 0.332 0.237 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.229 0.233 66 11.179 0.331 0.239 1.976 1.980 1.972 1.980 1.976 0.005 0.005 0.006 0.004 0.006 0.231 0.234 0.234 67 11.174 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.228 68 11.171 0.342 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 69 11.168 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 0.227 0.227 70 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 0.230 0.229 0.230 71 11.176 0.338 0.235 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 0.343 0.230 1.976 1.980 1.973 1.979 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 0.233 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 0.321 0.244 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 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 0.231 91 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 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 1.975 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 0.201 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 2.126 0.470 0.034 0.172 0.281 0.155 0.124 0.060 0.140 0.153 0.126 0.104 0.143 0.165 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 33. Mean atomic displacement = 0.0186 * Maximum dynamic memory allocated = 1567 MB siesta: ============================== Begin CG move = 97 ============================== outcoor: Atomic coordinates (fractional): 0.48671546 0.42149284 0.37765513 1 1 O 0.48107222 0.92004436 0.37393974 1 2 O 0.98666961 0.15639376 0.38179997 1 3 O 0.99203351 0.64918739 0.37716220 1 4 O 0.65426374 0.16951827 0.37551960 1 5 O 0.63813073 0.67719148 0.38245779 1 6 O 0.82844915 0.42426080 0.37913666 1 7 O 0.82025771 0.91181058 0.37595737 1 8 O 0.14464860 0.43252668 0.37781324 1 9 O 0.14983931 0.91194723 0.37657211 1 10 O 0.31694017 0.17145559 0.37614308 1 11 O 0.30768808 0.66224484 0.37782763 1 12 O 0.65232376 0.33776847 0.36732047 2 13 Zn 0.64999704 0.83637325 0.36582516 2 14 Zn 0.99381130 0.32061330 0.38452446 2 15 Zn 0.98549757 0.82627964 0.36726693 2 16 Zn 0.31718066 0.33909035 0.36771248 2 17 Zn 0.31703196 0.83005788 0.36685360 2 18 Zn 0.48432181 0.08838535 0.36566431 2 19 Zn 0.48411771 0.58764699 0.36782655 2 20 Zn 0.15281188 0.07953838 0.36778718 2 21 Zn -0.05821119 0.49264169 0.34740933 2 22 Zn 0.82029034 0.08033045 0.36688492 2 23 Zn 0.80403673 0.59663434 0.38700895 2 24 Zn 0.64659832 0.33447807 0.32404162 1 25 O 0.65289655 0.82942371 0.32288287 1 26 O 0.98144911 0.34360066 0.32299777 1 27 O 0.98494635 0.83515047 0.32364709 1 28 O 0.31918145 0.33575048 0.32409425 1 29 O 0.31357475 0.82876764 0.32296093 1 30 O 0.48434324 0.08285287 0.32197352 1 31 O 0.48076359 0.58771651 0.32380166 1 32 O 0.15007526 0.08783799 0.32375922 1 33 O 0.14114426 0.57992419 0.32881377 1 34 O 0.81857285 0.08727523 0.32297658 1 35 O 0.82447829 0.57984853 0.31995977 1 36 O 0.80595506 0.40914443 0.30698707 2 37 Zn 0.81741313 0.92023341 0.30972736 2 38 Zn 0.15505046 0.41282858 0.30928891 2 39 Zn 0.15107790 0.92122577 0.30976363 2 40 Zn 0.48350686 0.42088641 0.30965933 2 41 Zn 0.48350670 0.91267202 0.30973178 2 42 Zn 0.65039294 0.16914157 0.30917922 2 43 Zn 0.65099762 0.66252798 0.30927711 2 44 Zn 0.31791555 0.17024660 0.30920590 2 45 Zn 0.30909717 0.66218026 0.30943882 2 46 Zn 0.98460709 0.17231931 0.30952585 2 47 Zn 0.98477063 0.67642730 0.30751941 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 0.15794896 0.58619339 0.36940860 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: 98 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = -0.0000 0.0000 -7.3060 D Electric field for dipole correction = 0.000000 -0.000000 0.002019 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117982.7788 -117982.7843 -117982.8683 0.0418 -5.0918 Dipole moment in unit cell = -0.0000 0.0000 -13.1934 D Electric field for dipole correction = 0.000000 -0.000000 0.003647 Ry/Bohr/e siesta: 2 -117985.9846 -117982.4000 -117982.4892 1.6615 -3.7928 Dipole moment in unit cell = -0.0000 0.0000 -7.6038 D Electric field for dipole correction = 0.000000 -0.000000 0.002102 Ry/Bohr/e siesta: 3 -117982.7709 -117982.7782 -117982.8149 0.0384 -5.0673 Dipole moment in unit cell = -0.0000 0.0000 -7.6329 D Electric field for dipole correction = 0.000000 -0.000000 0.002110 Ry/Bohr/e siesta: 4 -117982.7713 -117982.7769 -117982.8597 0.0376 -5.0654 Dipole moment in unit cell = -0.0000 0.0000 -7.4967 D Electric field for dipole correction = 0.000000 -0.000000 0.002072 Ry/Bohr/e siesta: 5 -117982.7664 -117982.7777 -117982.8599 0.0360 -5.0835 Dipole moment in unit cell = -0.0000 0.0000 -7.4006 D Electric field for dipole correction = 0.000000 -0.000000 0.002046 Ry/Bohr/e siesta: 6 -117982.7648 -117982.7739 -117982.8578 0.0304 -5.1015 Dipole moment in unit cell = -0.0000 0.0000 -7.4437 D Electric field for dipole correction = 0.000000 -0.000000 0.002057 Ry/Bohr/e siesta: 7 -117982.7655 -117982.7683 -117982.8536 0.0243 -5.1034 Dipole moment in unit cell = -0.0000 0.0000 -7.3699 D Electric field for dipole correction = 0.000000 -0.000000 0.002037 Ry/Bohr/e siesta: 8 -117982.7659 -117982.7617 -117982.8461 0.0157 -5.1180 Dipole moment in unit cell = -0.0000 0.0000 -7.4235 D Electric field for dipole correction = 0.000000 -0.000000 0.002052 Ry/Bohr/e siesta: 9 -117982.7656 -117982.7606 -117982.8476 0.0149 -5.1122 Dipole moment in unit cell = -0.0000 0.0000 -7.4880 D Electric field for dipole correction = 0.000000 -0.000000 0.002070 Ry/Bohr/e siesta: 10 -117982.7625 -117982.7555 -117982.8413 0.0257 -5.1023 Dipole moment in unit cell = -0.0000 0.0000 -7.4808 D Electric field for dipole correction = 0.000000 -0.000000 0.002068 Ry/Bohr/e siesta: 11 -117982.7606 -117982.7542 -117982.8403 0.0098 -5.1016 Dipole moment in unit cell = -0.0000 0.0000 -7.5499 D Electric field for dipole correction = 0.000000 -0.000000 0.002087 Ry/Bohr/e siesta: 12 -117982.7606 -117982.7513 -117982.8380 0.0107 -5.0920 Dipole moment in unit cell = -0.0000 0.0000 -7.5414 D Electric field for dipole correction = 0.000000 -0.000000 0.002084 Ry/Bohr/e siesta: 13 -117982.7606 -117982.7514 -117982.8373 0.0065 -5.0932 Dipole moment in unit cell = -0.0000 0.0000 -7.5297 D Electric field for dipole correction = 0.000000 -0.000000 0.002081 Ry/Bohr/e siesta: 14 -117982.7607 -117982.7519 -117982.8373 0.0055 -5.0946 Dipole moment in unit cell = -0.0000 0.0000 -7.5071 D Electric field for dipole correction = 0.000000 -0.000000 0.002075 Ry/Bohr/e siesta: 15 -117982.7607 -117982.7526 -117982.8376 0.0037 -5.0979 Dipole moment in unit cell = -0.0000 0.0000 -7.4770 D Electric field for dipole correction = 0.000000 -0.000000 0.002067 Ry/Bohr/e siesta: 16 -117982.7607 -117982.7539 -117982.8390 0.0043 -5.1011 Dipole moment in unit cell = -0.0000 0.0000 -7.4826 D Electric field for dipole correction = 0.000000 -0.000000 0.002068 Ry/Bohr/e siesta: 17 -117982.7604 -117982.7547 -117982.8400 0.0029 -5.0988 Dipole moment in unit cell = -0.0000 0.0000 -7.4805 D Electric field for dipole correction = 0.000000 -0.000000 0.002068 Ry/Bohr/e siesta: 18 -117982.7603 -117982.7556 -117982.8410 0.0015 -5.0976 Dipole moment in unit cell = -0.0000 0.0000 -7.4773 D Electric field for dipole correction = 0.000000 -0.000000 0.002067 Ry/Bohr/e siesta: 19 -117982.7603 -117982.7561 -117982.8416 0.0012 -5.0976 Dipole moment in unit cell = -0.0000 0.0000 -7.4730 D Electric field for dipole correction = 0.000000 -0.000000 0.002066 Ry/Bohr/e siesta: 20 -117982.7603 -117982.7564 -117982.8420 0.0012 -5.0981 Dipole moment in unit cell = -0.0000 0.0000 -7.4741 D Electric field for dipole correction = 0.000000 -0.000000 0.002066 Ry/Bohr/e siesta: 21 -117982.7602 -117982.7569 -117982.8425 0.0012 -5.0977 Dipole moment in unit cell = -0.0000 0.0000 -7.4750 D Electric field for dipole correction = 0.000000 -0.000000 0.002066 Ry/Bohr/e siesta: 22 -117982.7602 -117982.7569 -117982.8425 0.0013 -5.0976 Dipole moment in unit cell = -0.0000 0.0000 -7.4753 D Electric field for dipole correction = 0.000000 -0.000000 0.002066 Ry/Bohr/e siesta: 23 -117982.7602 -117982.7570 -117982.8426 0.0012 -5.0976 Dipole moment in unit cell = -0.0000 0.0000 -7.4753 D Electric field for dipole correction = 0.000000 -0.000000 0.002066 Ry/Bohr/e siesta: 24 -117982.7602 -117982.7580 -117982.8437 0.0006 -5.0977 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: 25 -117982.7602 -117982.7582 -117982.8438 0.0005 -5.0977 Dipole moment in unit cell = -0.0000 0.0000 -7.4761 D Electric field for dipole correction = 0.000000 -0.000000 0.002066 Ry/Bohr/e siesta: 26 -117982.7603 -117982.7585 -117982.8440 0.0005 -5.0977 Dipole moment in unit cell = -0.0000 0.0000 -7.4776 D Electric field for dipole correction = 0.000000 -0.000000 0.002067 Ry/Bohr/e siesta: 27 -117982.7602 -117982.7587 -117982.8443 0.0004 -5.0976 Dipole moment in unit cell = -0.0000 0.0000 -7.4774 D Electric field for dipole correction = 0.000000 -0.000000 0.002067 Ry/Bohr/e siesta: E_KS(eV) = -117982.7588 siesta: Atomic forces (eV/Ang): 1 -0.078467 -0.173698 0.003676 2 0.087852 -0.006624 -0.014628 3 -0.107793 -0.199187 0.000091 4 0.132209 0.111673 -0.169265 5 0.024949 -0.046144 0.006522 6 0.203168 0.027796 0.007570 7 -0.096413 -0.042258 0.036514 8 -0.048294 0.043469 0.005186 9 0.101437 -0.151078 -0.062426 10 0.056992 0.069471 -0.028552 11 -0.112048 -0.055667 -0.013226 12 -0.235887 -0.089686 -0.049385 13 -0.025655 0.031630 0.167393 14 0.017797 0.090139 -0.001765 15 0.005040 -0.002637 -0.010251 16 -0.089161 0.147217 -0.115373 17 0.169471 0.017500 -0.051038 18 0.048633 -0.040234 -0.014405 19 0.040893 -0.020497 -0.005322 20 -0.052498 0.001709 -0.098975 21 -0.056770 -0.110028 -0.075011 22 0.090283 -0.008383 -0.112023 23 -0.144061 -0.092984 0.178650 24 -0.028637 0.117217 0.169280 25 0.043437 0.054746 0.000893 26 -0.018070 0.066585 0.005922 27 -0.026885 0.010446 0.116499 28 -0.025842 0.089795 0.056622 29 -0.020657 0.061103 -0.039773 30 0.053439 0.040555 -0.008466 31 -0.067697 -0.020459 0.006032 32 0.018325 -0.053030 0.038156 33 -0.000962 0.061679 -0.071627 34 -0.019515 0.064105 -0.018326 35 0.055029 0.054725 0.086715 36 -0.018651 0.040828 0.035378 37 -0.076904 -0.040955 0.025138 38 0.026377 0.026531 -0.015161 39 -0.077878 0.021638 -0.033672 40 0.048038 0.011198 0.013390 41 -0.007447 -0.019150 0.044267 42 -0.030826 -0.017617 0.008878 43 0.019552 0.030112 -0.004876 44 0.011263 0.112888 -0.076965 45 -0.022271 -0.023345 0.039724 46 0.066143 0.196423 -0.040243 47 0.010361 -0.047861 0.030313 48 0.019017 -0.046198 0.052699 49 -0.039223 -0.034836 -0.828201 50 0.038519 -0.009131 0.325818 51 0.051914 0.167073 0.427015 52 -0.033467 0.006746 0.343072 53 0.015948 0.059168 0.390788 54 -0.012453 -0.045385 0.278928 55 0.044165 0.126450 0.508635 56 0.026603 -0.089302 0.544030 57 0.007478 0.149270 0.571071 58 0.185545 -0.001161 0.157050 59 -0.046855 0.110647 0.518265 60 -0.219386 -0.178077 0.795873 61 -0.021386 0.022457 0.112768 62 -0.123414 0.079879 0.094709 63 0.001538 0.002687 0.158028 64 0.052723 0.075454 0.050695 65 0.027310 0.027328 0.098411 66 0.071331 0.027734 -0.134387 67 0.067290 -0.120546 -0.115684 68 0.028446 0.052399 0.007976 69 0.016568 -0.137044 -0.098007 70 -0.000459 0.140956 -0.114420 71 -0.101882 -0.139386 -0.209933 72 -0.025220 -0.009126 0.008578 73 0.008939 0.007824 -0.055008 74 0.028570 -0.000421 0.010332 75 0.000292 0.008300 -0.058212 76 -0.007676 0.009641 -0.025499 77 -0.004155 0.005372 -0.055972 78 -0.016480 0.000408 -0.004087 79 -0.009241 0.020897 0.016357 80 -0.008069 -0.019391 0.008073 81 0.003579 0.028512 0.035764 82 0.001130 -0.022162 0.019437 83 0.005020 0.019870 0.010420 84 0.008294 -0.009587 -0.008352 85 -0.001202 0.017819 0.098881 86 0.002419 0.045662 0.063659 87 0.003511 0.027904 0.108811 88 0.006425 0.041528 0.088033 89 -0.004332 0.022409 0.110169 90 -0.011469 0.049099 0.105023 91 0.008196 -0.021316 -0.113227 92 0.003833 -0.009177 -0.103569 93 -0.008728 -0.025356 -0.118106 94 -0.009812 -0.012045 -0.101278 95 -0.000308 -0.020381 -0.108339 96 0.005512 -0.005385 -0.093714 97 -0.001341 0.025113 0.151568 98 -0.001577 0.018957 0.157584 99 0.000124 0.027494 0.156188 100 0.000106 0.019862 0.160611 101 0.001777 0.024453 0.151122 102 0.002924 0.017258 0.158135 103 0.003694 -0.015781 0.019931 104 0.004364 -0.019335 0.012430 105 -0.001332 -0.016294 0.013908 106 -0.001953 -0.019551 0.008984 107 -0.002125 -0.014880 0.018347 108 -0.001268 -0.018409 0.016333 109 0.000387 -0.171820 -0.166615 110 -0.000037 -0.168796 -0.170606 111 0.001730 -0.170201 -0.167958 112 0.001202 -0.167559 -0.171849 113 -0.003139 -0.170396 -0.168373 114 -0.001967 -0.167759 -0.172654 115 -0.000018 0.067112 -0.204987 116 -0.001749 0.072340 -0.203913 117 -0.002153 0.066070 -0.201499 118 -0.001635 0.070879 -0.202735 119 0.001938 0.064392 -0.203876 120 0.001573 0.071561 -0.202377 121 -0.000226 0.067956 -0.342576 122 -0.000175 0.065939 -0.339196 123 0.000693 0.069062 -0.336431 124 0.000619 0.066688 -0.335720 125 -0.000526 0.067172 -0.349907 126 -0.000240 0.064792 -0.350293 127 -0.000067 -0.029969 -0.205465 128 0.000081 -0.030664 -0.207669 129 0.000139 -0.030736 -0.210353 130 -0.000034 -0.031042 -0.209919 131 -0.000075 -0.028839 -0.197109 132 -0.000123 -0.028898 -0.196111 133 0.254878 0.166852 -0.231253 ---------------------------------------- Tot 0.130764 0.550756 -0.998880 ---------------------------------------- Max 0.828201 Res 0.127671 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.254878 constrained Stress-tensor-Voigt (kbar): -18.09 -17.63 -8.24 -0.10 -0.57 -0.06 (Free)E + p*V (eV/cell) -117934.3645 Target enthalpy (eV/cell) -117982.8443 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 6.750 1.849 -0.027 1.629 1.894 1.672 -0.076 -0.139 -0.079 0.007 0.006 0.004 0.006 0.006 2 6.736 1.846 -0.025 1.647 1.879 1.649 -0.077 -0.133 -0.077 0.006 0.006 0.003 0.006 0.007 3 6.760 1.848 -0.029 1.652 1.910 1.636 -0.071 -0.133 -0.081 0.007 0.005 0.004 0.005 0.007 4 6.771 1.800 -0.017 1.714 1.821 1.713 -0.092 -0.101 -0.092 0.007 0.006 0.004 0.004 0.005 5 6.734 1.852 -0.027 1.655 1.890 1.624 -0.076 -0.136 -0.076 0.006 0.006 0.003 0.006 0.006 6 6.764 1.848 -0.030 1.649 1.886 1.667 -0.081 -0.128 -0.075 0.007 0.005 0.004 0.005 0.007 7 6.790 1.873 -0.047 1.703 1.811 1.726 -0.096 -0.111 -0.101 0.007 0.006 0.005 0.006 0.009 8 6.748 1.850 -0.028 1.663 1.894 1.633 -0.081 -0.137 -0.074 0.007 0.006 0.004 0.006 0.006 9 6.768 1.790 -0.012 1.718 1.834 1.688 -0.088 -0.100 -0.086 0.003 0.004 0.003 0.005 0.009 10 6.745 1.845 -0.025 1.675 1.885 1.626 -0.079 -0.136 -0.075 0.006 0.006 0.004 0.006 0.007 11 6.737 1.850 -0.027 1.655 1.900 1.621 -0.075 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 12 6.784 1.795 -0.013 1.681 1.843 1.714 -0.078 -0.100 -0.085 0.007 0.005 0.004 0.005 0.004 25 6.806 1.860 -0.043 1.755 1.753 1.754 -0.101 -0.108 -0.098 0.007 0.008 0.006 0.008 0.006 26 6.797 1.861 -0.042 1.745 1.752 1.755 -0.100 -0.107 -0.101 0.006 0.007 0.005 0.008 0.006 27 6.807 1.869 -0.048 1.721 1.821 1.732 -0.105 -0.119 -0.098 0.009 0.006 0.006 0.006 0.006 28 6.800 1.859 -0.041 1.742 1.753 1.756 -0.095 -0.107 -0.102 0.006 0.007 0.006 0.008 0.007 29 6.804 1.859 -0.041 1.751 1.755 1.752 -0.100 -0.108 -0.097 0.007 0.008 0.006 0.008 0.006 30 6.791 1.857 -0.038 1.739 1.756 1.748 -0.097 -0.107 -0.100 0.006 0.007 0.005 0.007 0.006 31 6.794 1.860 -0.040 1.749 1.748 1.750 -0.100 -0.107 -0.099 0.006 0.008 0.005 0.007 0.006 32 6.795 1.857 -0.039 1.752 1.764 1.731 -0.100 -0.107 -0.096 0.007 0.007 0.005 0.007 0.006 33 6.790 1.861 -0.040 1.747 1.752 1.740 -0.097 -0.107 -0.098 0.006 0.007 0.005 0.007 0.006 34 6.761 1.829 -0.027 1.771 1.694 1.757 -0.101 -0.083 -0.106 0.006 0.004 0.007 0.005 0.006 35 6.798 1.860 -0.041 1.747 1.759 1.745 -0.098 -0.109 -0.099 0.006 0.008 0.005 0.007 0.006 36 6.817 1.862 -0.047 1.739 1.826 1.729 -0.106 -0.117 -0.103 0.007 0.006 0.006 0.006 0.009 49 6.841 1.856 -0.046 1.781 1.760 1.775 -0.110 -0.102 -0.109 0.007 0.008 0.006 0.008 0.007 50 6.819 1.855 -0.041 1.768 1.753 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.820 1.855 -0.042 1.766 1.749 1.770 -0.104 -0.103 -0.105 0.007 0.008 0.006 0.008 0.007 52 6.818 1.855 -0.042 1.767 1.752 1.763 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.819 1.855 -0.042 1.767 1.754 1.764 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 54 6.818 1.855 -0.041 1.767 1.753 1.763 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.813 1.855 -0.041 1.756 1.758 1.761 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.814 1.855 -0.041 1.757 1.763 1.758 -0.102 -0.109 -0.101 0.007 0.008 0.006 0.008 0.007 57 6.811 1.855 -0.041 1.758 1.757 1.759 -0.101 -0.108 -0.102 0.006 0.007 0.006 0.008 0.007 58 6.826 1.856 -0.044 1.770 1.753 1.771 -0.106 -0.105 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.813 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 60 6.808 1.855 -0.040 1.760 1.750 1.757 -0.102 -0.106 -0.100 0.007 0.007 0.006 0.007 0.007 73 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 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 1.765 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 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 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 -0.108 -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 6.816 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 81 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 82 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 83 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 84 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 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 1.736 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 11.146 0.353 0.225 1.965 1.978 1.968 1.979 1.959 0.009 0.007 0.009 0.007 0.009 0.229 0.227 0.223 14 11.137 0.318 0.249 1.961 1.971 1.962 1.972 1.956 0.010 0.009 0.011 0.010 0.010 0.227 0.239 0.233 15 11.155 0.409 0.228 1.966 1.982 1.966 1.989 1.963 0.011 0.006 0.003 0.003 0.010 0.233 0.180 0.206 16 11.130 0.326 0.243 1.953 1.979 1.966 1.976 1.967 0.010 0.007 0.010 0.008 0.010 0.215 0.228 0.230 17 11.136 0.335 0.238 1.964 1.977 1.968 1.979 1.959 0.010 0.008 0.010 0.007 0.010 0.224 0.227 0.222 18 11.115 0.305 0.256 1.952 1.977 1.964 1.974 1.960 0.011 0.008 0.010 0.008 0.010 0.220 0.230 0.227 19 11.133 0.327 0.245 1.951 1.974 1.960 1.973 1.956 0.011 0.009 0.011 0.009 0.011 0.230 0.233 0.231 20 11.130 0.311 0.251 1.971 1.974 1.971 1.976 1.952 0.009 0.007 0.010 0.007 0.010 0.225 0.233 0.222 21 11.138 0.332 0.241 1.947 1.974 1.966 1.974 1.964 0.010 0.009 0.011 0.008 0.011 0.233 0.235 0.223 22 11.131 0.080 0.410 1.975 1.976 1.981 1.974 1.978 0.006 0.007 0.004 0.005 0.006 0.251 0.241 0.235 23 11.141 0.336 0.238 1.952 1.974 1.967 1.974 1.964 0.010 0.009 0.011 0.009 0.010 0.231 0.234 0.224 24 11.157 0.422 0.221 1.968 1.987 1.966 1.983 1.966 0.010 0.003 0.003 0.006 0.011 0.214 0.174 0.224 37 11.188 0.279 0.288 1.976 1.980 1.968 1.976 1.974 0.005 0.004 0.006 0.005 0.006 0.235 0.243 0.242 38 11.181 0.366 0.220 1.973 1.978 1.973 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.233 0.224 0.229 39 11.190 0.346 0.241 1.975 1.979 1.973 1.977 1.976 0.005 0.005 0.008 0.006 0.005 0.223 0.227 0.244 40 11.186 0.370 0.218 1.972 1.978 1.972 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.235 0.225 0.230 41 11.189 0.359 0.226 1.976 1.977 1.974 1.979 1.974 0.005 0.006 0.007 0.005 0.006 0.233 0.227 0.236 42 11.179 0.372 0.215 1.974 1.979 1.973 1.979 1.974 0.006 0.005 0.008 0.005 0.007 0.230 0.222 0.229 43 11.186 0.367 0.221 1.974 1.978 1.974 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.231 0.223 0.235 44 11.189 0.377 0.213 1.975 1.980 1.974 1.979 1.971 0.007 0.005 0.008 0.006 0.007 0.231 0.228 0.229 45 11.191 0.379 0.215 1.974 1.978 1.973 1.978 1.975 0.006 0.006 0.008 0.005 0.006 0.232 0.222 0.234 46 11.196 0.388 0.211 1.978 1.978 1.973 1.977 1.973 0.006 0.006 0.009 0.007 0.006 0.236 0.221 0.227 47 11.198 0.384 0.211 1.973 1.980 1.974 1.979 1.976 0.006 0.005 0.008 0.006 0.007 0.225 0.229 0.236 48 11.183 0.341 0.244 1.977 1.976 1.971 1.980 1.974 0.006 0.006 0.008 0.005 0.005 0.239 0.228 0.222 61 11.170 0.331 0.236 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 62 11.159 0.320 0.242 1.976 1.979 1.973 1.980 1.975 0.005 0.005 0.007 0.005 0.005 0.228 0.225 0.232 63 11.166 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 0.232 64 11.171 0.331 0.237 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.230 0.229 0.234 65 11.171 0.332 0.236 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.229 0.233 66 11.178 0.330 0.239 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.234 0.234 67 11.174 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.228 68 11.171 0.343 0.230 1.976 1.980 1.973 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.230 69 11.169 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 0.228 0.227 70 11.174 0.340 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.230 0.231 71 11.176 0.338 0.235 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 0.343 0.230 1.976 1.980 1.973 1.979 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 0.232 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 0.321 0.244 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 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 0.231 91 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 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 1.975 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 0.201 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 2.138 0.479 0.033 0.172 0.282 0.155 0.123 0.061 0.143 0.155 0.126 0.105 0.142 0.162 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1569 MB siesta: ============================== Begin CG move = 98 ============================== outcoor: Atomic coordinates (fractional): 0.48673715 0.42148398 0.37766012 1 1 O 0.48106323 0.92007746 0.37394178 1 2 O 0.98666481 0.15631334 0.38180898 1 3 O 0.99197729 0.64925942 0.37718107 1 4 O 0.65429883 0.16951417 0.37551845 1 5 O 0.63807885 0.67722074 0.38246628 1 6 O 0.82845357 0.42427654 0.37909360 1 7 O 0.82019995 0.91180954 0.37595604 1 8 O 0.14465972 0.43250778 0.37783764 1 9 O 0.14988272 0.91197518 0.37658278 1 10 O 0.31697378 0.17147854 0.37614130 1 11 O 0.30760350 0.66219228 0.37782613 1 12 O 0.65230497 0.33775632 0.36730567 2 13 Zn 0.64995889 0.83638274 0.36582078 2 14 Zn 0.99376596 0.32054456 0.38450661 2 15 Zn 0.98548888 0.82631096 0.36726531 2 16 Zn 0.31720395 0.33910638 0.36771143 2 17 Zn 0.31705018 0.83004347 0.36685029 2 18 Zn 0.48433989 0.08840178 0.36566849 2 19 Zn 0.48405508 0.58763834 0.36782719 2 20 Zn 0.15293322 0.07953788 0.36778831 2 21 Zn -0.05805442 0.49263236 0.34739638 2 22 Zn 0.82026275 0.08030127 0.36686987 2 23 Zn 0.80396612 0.59664363 0.38700603 2 24 Zn 0.64660693 0.33446964 0.32402882 1 25 O 0.65288518 0.82945551 0.32288157 1 26 O 0.98145179 0.34356216 0.32299530 1 27 O 0.98495170 0.83514753 0.32364446 1 28 O 0.31917327 0.33571167 0.32409008 1 29 O 0.31357148 0.82877513 0.32295895 1 30 O 0.48434186 0.08282833 0.32197971 1 31 O 0.48072061 0.58771681 0.32380151 1 32 O 0.15006756 0.08784446 0.32376078 1 33 O 0.14112136 0.57989768 0.32885687 1 34 O 0.81857573 0.08727960 0.32297616 1 35 O 0.82451319 0.57987008 0.31995515 1 36 O 0.80595237 0.40917181 0.30699343 2 37 Zn 0.81742607 0.92024777 0.30972594 2 38 Zn 0.15508591 0.41281387 0.30928123 2 39 Zn 0.15108974 0.92124182 0.30975853 2 40 Zn 0.48349635 0.42087468 0.30965741 2 41 Zn 0.48349356 0.91266969 0.30972893 2 42 Zn 0.65038839 0.16913167 0.30917749 2 43 Zn 0.65099931 0.66254909 0.30927916 2 44 Zn 0.31791807 0.17017148 0.30920755 2 45 Zn 0.30909802 0.66222348 0.30944218 2 46 Zn 0.98461335 0.17228834 0.30952318 2 47 Zn 0.98478461 0.67640531 0.30753013 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 0.15797723 0.58624597 0.36943219 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: 99 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = -0.0000 0.0000 -7.4897 D Electric field for dipole correction = 0.000000 -0.000000 0.002070 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117982.7605 -117982.7574 -117982.8429 0.0022 -5.0987 Dipole moment in unit cell = -0.0000 0.0000 -7.2957 D Electric field for dipole correction = 0.000000 -0.000000 0.002017 Ry/Bohr/e siesta: 2 -117982.7675 -117982.7621 -117982.8474 0.0461 -5.1115 Dipole moment in unit cell = -0.0000 0.0000 -7.4826 D Electric field for dipole correction = 0.000000 -0.000000 0.002068 Ry/Bohr/e siesta: 3 -117982.7603 -117982.7576 -117982.8489 0.0015 -5.0992 Dipole moment in unit cell = -0.0000 0.0000 -7.4828 D Electric field for dipole correction = 0.000000 -0.000000 0.002068 Ry/Bohr/e siesta: 4 -117982.7603 -117982.7576 -117982.8432 0.0014 -5.0991 Dipole moment in unit cell = -0.0000 0.0000 -7.4885 D Electric field for dipole correction = 0.000000 -0.000000 0.002070 Ry/Bohr/e siesta: 5 -117982.7603 -117982.7581 -117982.8436 0.0011 -5.0980 Dipole moment in unit cell = -0.0000 0.0000 -7.4872 D Electric field for dipole correction = 0.000000 -0.000000 0.002069 Ry/Bohr/e siesta: 6 -117982.7603 -117982.7586 -117982.8441 0.0006 -5.0979 Dipole moment in unit cell = -0.0000 0.0000 -7.4853 D Electric field for dipole correction = 0.000000 -0.000000 0.002069 Ry/Bohr/e siesta: 7 -117982.7603 -117982.7588 -117982.8443 0.0005 -5.0981 Dipole moment in unit cell = -0.0000 0.0000 -7.4869 D Electric field for dipole correction = 0.000000 -0.000000 0.002069 Ry/Bohr/e siesta: 8 -117982.7603 -117982.7594 -117982.8449 0.0006 -5.0979 Dipole moment in unit cell = -0.0000 0.0000 -7.4831 D Electric field for dipole correction = 0.000000 -0.000000 0.002068 Ry/Bohr/e siesta: 9 -117982.7603 -117982.7598 -117982.8453 0.0003 -5.0984 Dipole moment in unit cell = -0.0000 0.0000 -7.4817 D Electric field for dipole correction = 0.000000 -0.000000 0.002068 Ry/Bohr/e siesta: E_KS(eV) = -117982.7599 siesta: Atomic forces (eV/Ang): 1 -0.078115 -0.172191 0.002448 2 0.086271 -0.011058 -0.014620 3 -0.103783 -0.200664 -0.004423 4 0.139827 0.109096 -0.167837 5 0.022628 -0.043325 0.006363 6 0.197371 0.025824 0.003484 7 -0.096181 -0.041602 0.037633 8 -0.043897 0.041381 0.004353 9 0.100143 -0.143076 -0.067689 10 0.052811 0.063417 -0.031569 11 -0.109699 -0.053945 -0.011686 12 -0.203789 -0.065510 -0.039950 13 -0.023452 0.032849 0.168134 14 0.018662 0.088503 -0.000344 15 0.010784 0.006641 -0.003921 16 -0.086062 0.151519 -0.112578 17 0.164112 0.019064 -0.050241 18 0.043045 -0.039300 -0.012729 19 0.041375 -0.021764 -0.007682 20 -0.043519 0.002763 -0.097953 21 -0.068861 -0.108733 -0.073990 22 0.075027 0.001399 -0.112283 23 -0.138964 -0.090976 0.175125 24 -0.025004 0.112078 0.164507 25 0.039861 0.054148 0.005686 26 -0.017042 0.063628 0.005898 27 -0.022121 0.011582 0.113538 28 -0.024871 0.092127 0.057877 29 -0.018582 0.060934 -0.038463 30 0.052713 0.041435 -0.006235 31 -0.065328 -0.019068 0.004414 32 0.022447 -0.052673 0.038273 33 0.000063 0.058411 -0.070713 34 -0.017685 0.064820 -0.032117 35 0.053719 0.053735 0.085639 36 -0.022964 0.038795 0.038174 37 -0.073474 -0.039771 0.019533 38 0.024572 0.023368 -0.015778 39 -0.079010 0.022918 -0.027262 40 0.044952 0.008128 0.014963 41 -0.008263 -0.017280 0.044392 42 -0.029578 -0.017220 0.008569 43 0.018424 0.028968 -0.005693 44 0.010347 0.109208 -0.077023 45 -0.023566 -0.012231 0.037149 46 0.063861 0.186657 -0.041185 47 0.009925 -0.043015 0.029781 48 0.020400 -0.046895 0.045903 49 -0.039228 -0.035088 -0.825361 50 0.038524 -0.008624 0.326024 51 0.052140 0.167774 0.426668 52 -0.033225 0.007233 0.342420 53 0.015620 0.059197 0.390316 54 -0.012676 -0.045099 0.278578 55 0.043974 0.125718 0.508802 56 0.026173 -0.088913 0.545023 57 0.007593 0.148494 0.570714 58 0.186522 -0.001226 0.160929 59 -0.046779 0.109785 0.518801 60 -0.219953 -0.177949 0.797542 61 -0.021428 0.022558 0.112008 62 -0.123145 0.079588 0.095121 63 0.001577 0.002907 0.157225 64 0.052971 0.075258 0.050503 65 0.027304 0.027621 0.097461 66 0.070855 0.028536 -0.134872 67 0.067994 -0.120832 -0.116084 68 0.028418 0.052219 0.007057 69 0.015348 -0.136900 -0.097970 70 -0.000586 0.140171 -0.114612 71 -0.101346 -0.138925 -0.209759 72 -0.025070 -0.009488 0.008079 73 0.008939 0.007853 -0.054507 74 0.028487 -0.000368 0.010410 75 0.000324 0.008283 -0.057757 76 -0.007656 0.009660 -0.025203 77 -0.004177 0.005353 -0.055540 78 -0.016405 0.000230 -0.003831 79 -0.009318 0.020798 0.016820 80 -0.008024 -0.019348 0.008519 81 0.003691 0.028400 0.036160 82 0.001114 -0.022022 0.019730 83 0.004980 0.019782 0.010662 84 0.008289 -0.009508 -0.007949 85 -0.001182 0.017830 0.098587 86 0.002378 0.045616 0.063590 87 0.003512 0.027884 0.108559 88 0.006400 0.041484 0.087829 89 -0.004350 0.022461 0.109876 90 -0.011409 0.049051 0.104830 91 0.008157 -0.021271 -0.113477 92 0.003811 -0.009174 -0.103825 93 -0.008748 -0.025286 -0.118228 94 -0.009806 -0.012039 -0.101534 95 -0.000259 -0.020355 -0.108528 96 0.005528 -0.005345 -0.093982 97 -0.001331 0.025140 0.151701 98 -0.001561 0.018956 0.157715 99 0.000121 0.027518 0.156341 100 0.000086 0.019862 0.160711 101 0.001790 0.024458 0.151238 102 0.002914 0.017245 0.158262 103 0.003696 -0.015808 0.020036 104 0.004362 -0.019380 0.012556 105 -0.001323 -0.016322 0.014030 106 -0.001960 -0.019601 0.009113 107 -0.002127 -0.014905 0.018480 108 -0.001293 -0.018438 0.016468 109 0.000394 -0.171764 -0.166665 110 -0.000033 -0.168744 -0.170671 111 0.001721 -0.170140 -0.168001 112 0.001196 -0.167502 -0.171888 113 -0.003145 -0.170344 -0.168428 114 -0.001965 -0.167710 -0.172708 115 -0.000022 0.067081 -0.205028 116 -0.001753 0.072318 -0.203941 117 -0.002150 0.066034 -0.201539 118 -0.001635 0.070863 -0.202767 119 0.001940 0.064359 -0.203921 120 0.001576 0.071541 -0.202406 121 -0.000221 0.067960 -0.342470 122 -0.000178 0.065935 -0.339093 123 0.000704 0.069069 -0.336318 124 0.000617 0.066695 -0.335618 125 -0.000525 0.067174 -0.349791 126 -0.000244 0.064790 -0.350201 127 -0.000067 -0.029981 -0.205568 128 0.000080 -0.030675 -0.207766 129 0.000140 -0.030748 -0.210455 130 -0.000033 -0.031053 -0.210018 131 -0.000075 -0.028851 -0.197212 132 -0.000123 -0.028908 -0.196209 133 0.212494 0.136639 -0.232468 ---------------------------------------- Tot 0.117453 0.559845 -1.010800 ---------------------------------------- Max 0.825361 Res 0.126921 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.232468 constrained Stress-tensor-Voigt (kbar): -18.09 -17.63 -8.23 -0.11 -0.57 -0.06 (Free)E + p*V (eV/cell) -117934.3752 Target enthalpy (eV/cell) -117982.8454 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 6.750 1.849 -0.027 1.628 1.894 1.672 -0.076 -0.139 -0.079 0.007 0.006 0.004 0.006 0.006 2 6.736 1.846 -0.025 1.647 1.879 1.649 -0.077 -0.133 -0.077 0.006 0.006 0.003 0.006 0.007 3 6.760 1.848 -0.029 1.652 1.910 1.636 -0.071 -0.133 -0.081 0.007 0.005 0.004 0.005 0.007 4 6.770 1.800 -0.017 1.713 1.821 1.713 -0.092 -0.101 -0.092 0.007 0.006 0.004 0.004 0.005 5 6.734 1.852 -0.027 1.655 1.890 1.624 -0.076 -0.136 -0.076 0.006 0.006 0.003 0.006 0.006 6 6.764 1.848 -0.030 1.649 1.886 1.667 -0.081 -0.128 -0.075 0.007 0.005 0.004 0.005 0.007 7 6.790 1.873 -0.047 1.703 1.811 1.726 -0.097 -0.111 -0.101 0.007 0.006 0.005 0.006 0.009 8 6.748 1.850 -0.028 1.663 1.894 1.634 -0.081 -0.137 -0.074 0.007 0.006 0.004 0.006 0.006 9 6.768 1.790 -0.012 1.717 1.834 1.688 -0.088 -0.100 -0.086 0.003 0.004 0.003 0.005 0.009 10 6.745 1.845 -0.025 1.675 1.885 1.626 -0.079 -0.136 -0.075 0.006 0.006 0.004 0.006 0.007 11 6.737 1.850 -0.027 1.655 1.901 1.621 -0.075 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 12 6.784 1.795 -0.013 1.682 1.843 1.714 -0.078 -0.100 -0.085 0.007 0.005 0.004 0.005 0.004 25 6.806 1.860 -0.043 1.755 1.753 1.754 -0.101 -0.108 -0.098 0.007 0.008 0.006 0.008 0.006 26 6.797 1.861 -0.042 1.745 1.752 1.755 -0.100 -0.107 -0.101 0.006 0.007 0.005 0.008 0.006 27 6.807 1.869 -0.048 1.721 1.821 1.732 -0.105 -0.119 -0.098 0.009 0.006 0.006 0.006 0.006 28 6.800 1.859 -0.041 1.742 1.753 1.756 -0.095 -0.107 -0.102 0.006 0.007 0.006 0.008 0.007 29 6.804 1.859 -0.041 1.751 1.755 1.752 -0.100 -0.108 -0.097 0.007 0.008 0.006 0.008 0.006 30 6.791 1.857 -0.038 1.739 1.756 1.748 -0.097 -0.107 -0.100 0.006 0.007 0.005 0.007 0.006 31 6.794 1.860 -0.040 1.749 1.748 1.750 -0.100 -0.107 -0.099 0.006 0.008 0.005 0.007 0.006 32 6.795 1.857 -0.039 1.752 1.764 1.731 -0.100 -0.107 -0.096 0.007 0.007 0.005 0.007 0.006 33 6.790 1.861 -0.040 1.747 1.752 1.740 -0.097 -0.107 -0.098 0.006 0.007 0.005 0.007 0.006 34 6.761 1.829 -0.027 1.771 1.694 1.757 -0.101 -0.084 -0.106 0.006 0.004 0.007 0.005 0.006 35 6.798 1.860 -0.041 1.747 1.759 1.745 -0.098 -0.109 -0.099 0.006 0.008 0.005 0.007 0.006 36 6.817 1.862 -0.047 1.739 1.826 1.729 -0.106 -0.117 -0.103 0.007 0.006 0.006 0.006 0.009 49 6.841 1.856 -0.046 1.781 1.760 1.775 -0.110 -0.102 -0.109 0.007 0.008 0.006 0.008 0.007 50 6.819 1.855 -0.041 1.768 1.753 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.820 1.855 -0.042 1.766 1.749 1.770 -0.104 -0.103 -0.105 0.007 0.008 0.006 0.008 0.007 52 6.818 1.855 -0.042 1.767 1.752 1.763 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.819 1.855 -0.042 1.767 1.754 1.764 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 54 6.818 1.855 -0.041 1.767 1.753 1.763 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.813 1.855 -0.041 1.756 1.758 1.761 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.814 1.855 -0.041 1.757 1.763 1.758 -0.102 -0.109 -0.101 0.007 0.008 0.006 0.008 0.007 57 6.811 1.855 -0.041 1.758 1.757 1.759 -0.101 -0.108 -0.102 0.006 0.007 0.006 0.008 0.007 58 6.826 1.856 -0.044 1.770 1.753 1.771 -0.106 -0.105 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.813 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 60 6.808 1.855 -0.040 1.760 1.750 1.757 -0.102 -0.106 -0.100 0.007 0.007 0.006 0.007 0.007 73 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 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 1.765 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 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 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 -0.108 -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 6.816 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 81 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 82 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 83 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 84 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 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 1.736 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 11.146 0.353 0.225 1.965 1.978 1.968 1.979 1.959 0.009 0.007 0.009 0.007 0.009 0.229 0.227 0.223 14 11.137 0.318 0.249 1.961 1.971 1.962 1.972 1.956 0.010 0.009 0.011 0.010 0.010 0.227 0.239 0.233 15 11.156 0.409 0.228 1.966 1.982 1.966 1.989 1.963 0.011 0.006 0.003 0.003 0.010 0.233 0.180 0.206 16 11.130 0.326 0.243 1.953 1.979 1.966 1.976 1.967 0.010 0.007 0.010 0.008 0.010 0.215 0.228 0.230 17 11.136 0.335 0.238 1.964 1.977 1.968 1.979 1.959 0.010 0.008 0.010 0.007 0.010 0.224 0.227 0.222 18 11.115 0.306 0.256 1.952 1.977 1.964 1.974 1.960 0.011 0.008 0.010 0.008 0.010 0.220 0.230 0.227 19 11.133 0.327 0.245 1.951 1.974 1.960 1.973 1.956 0.011 0.009 0.011 0.009 0.011 0.230 0.233 0.231 20 11.130 0.311 0.251 1.971 1.974 1.971 1.976 1.952 0.009 0.007 0.010 0.007 0.010 0.225 0.233 0.222 21 11.138 0.332 0.241 1.947 1.974 1.966 1.974 1.964 0.010 0.009 0.011 0.008 0.011 0.233 0.235 0.223 22 11.131 0.080 0.410 1.975 1.976 1.981 1.974 1.978 0.006 0.007 0.004 0.005 0.006 0.251 0.241 0.235 23 11.141 0.336 0.238 1.952 1.974 1.967 1.974 1.964 0.010 0.009 0.011 0.009 0.010 0.231 0.234 0.224 24 11.157 0.423 0.221 1.968 1.987 1.966 1.983 1.966 0.010 0.003 0.003 0.006 0.011 0.214 0.173 0.224 37 11.188 0.279 0.288 1.976 1.980 1.968 1.976 1.974 0.005 0.004 0.006 0.005 0.006 0.235 0.243 0.242 38 11.181 0.366 0.220 1.973 1.978 1.973 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.233 0.224 0.229 39 11.190 0.346 0.241 1.975 1.979 1.973 1.977 1.976 0.005 0.005 0.008 0.006 0.005 0.223 0.227 0.244 40 11.186 0.370 0.218 1.972 1.978 1.972 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.235 0.225 0.230 41 11.189 0.359 0.226 1.976 1.977 1.974 1.979 1.974 0.005 0.006 0.007 0.005 0.006 0.233 0.227 0.236 42 11.179 0.372 0.215 1.974 1.979 1.973 1.979 1.974 0.006 0.005 0.008 0.005 0.007 0.230 0.222 0.229 43 11.186 0.367 0.221 1.974 1.978 1.974 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.231 0.223 0.235 44 11.189 0.377 0.212 1.975 1.980 1.974 1.979 1.971 0.007 0.005 0.008 0.006 0.007 0.231 0.228 0.229 45 11.191 0.378 0.215 1.974 1.978 1.973 1.978 1.975 0.006 0.006 0.008 0.005 0.006 0.232 0.222 0.234 46 11.196 0.388 0.211 1.978 1.978 1.973 1.977 1.973 0.006 0.006 0.009 0.007 0.006 0.236 0.221 0.227 47 11.198 0.384 0.211 1.973 1.980 1.974 1.979 1.976 0.006 0.005 0.008 0.006 0.007 0.225 0.229 0.236 48 11.183 0.341 0.244 1.977 1.976 1.971 1.980 1.974 0.006 0.006 0.008 0.005 0.005 0.239 0.228 0.222 61 11.170 0.331 0.236 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 62 11.159 0.320 0.242 1.976 1.979 1.973 1.980 1.975 0.005 0.005 0.007 0.005 0.005 0.228 0.225 0.232 63 11.166 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 0.232 64 11.171 0.331 0.237 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.230 0.230 0.234 65 11.171 0.332 0.236 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.229 0.233 66 11.178 0.330 0.239 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.234 0.234 67 11.174 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.228 68 11.171 0.343 0.230 1.976 1.980 1.973 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.230 69 11.169 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 0.227 0.227 70 11.174 0.340 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.230 0.231 71 11.176 0.338 0.235 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 0.343 0.230 1.976 1.980 1.973 1.979 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 0.232 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 0.321 0.244 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 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 0.231 91 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 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 1.975 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 0.201 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 2.138 0.479 0.033 0.172 0.282 0.155 0.123 0.061 0.142 0.155 0.126 0.105 0.142 0.162 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 34. Mean atomic displacement = 0.0177 * Maximum dynamic memory allocated = 1572 MB siesta: ============================== Begin CG move = 99 ============================== outcoor: Atomic coordinates (fractional): 0.48576695 0.42030272 0.37759790 1 1 O 0.48193496 0.91955246 0.37388886 1 2 O 0.98582438 0.15587195 0.38168102 1 3 O 0.99394585 0.64912172 0.37663404 1 4 O 0.65402786 0.16924197 0.37554500 1 5 O 0.64049113 0.67702521 0.38235912 1 6 O 0.82755639 0.42375261 0.37973426 1 7 O 0.82058808 0.91213570 0.37598139 1 8 O 0.14538405 0.43168013 0.37739306 1 9 O 0.14976371 0.91208089 0.37638486 1 10 O 0.31556933 0.17076524 0.37614440 1 11 O 0.30695615 0.66239913 0.37777583 1 12 O 0.65235129 0.33816640 0.36779891 2 13 Zn 0.65063056 0.83692398 0.36587858 2 14 Zn 0.99446487 0.32151185 0.38473787 2 15 Zn 0.98485479 0.82703648 0.36708883 2 16 Zn 0.31832330 0.33903637 0.36763703 2 17 Zn 0.31718216 0.82993908 0.36687208 2 18 Zn 0.48445919 0.08801837 0.36559917 2 19 Zn 0.48451151 0.58777462 0.36764634 2 20 Zn 0.15071417 0.07872386 0.36764303 2 21 Zn -0.05949230 0.49276735 0.34737168 2 22 Zn 0.81941989 0.08000396 0.36737875 2 23 Zn 0.80469037 0.59736551 0.38733435 2 24 Zn 0.64683943 0.33499074 0.32420961 1 25 O 0.65288843 0.82951144 0.32290926 1 26 O 0.98122319 0.34416324 0.32322805 1 27 O 0.98466361 0.83588197 0.32378137 1 28 O 0.31912059 0.33668936 0.32407814 1 29 O 0.31407451 0.82898792 0.32297432 1 30 O 0.48379092 0.08301179 0.32190490 1 31 O 0.48148975 0.58731524 0.32387088 1 32 O 0.15017081 0.08819896 0.32361558 1 33 O 0.14127270 0.58074057 0.32822532 1 34 O 0.81900539 0.08762673 0.32313242 1 35 O 0.82384752 0.57987539 0.32008393 1 36 O 0.80534798 0.40850630 0.30694293 2 37 Zn 0.81746765 0.92023260 0.30971721 2 38 Zn 0.15392436 0.41318318 0.30933574 2 39 Zn 0.15132351 0.92108910 0.30985303 2 40 Zn 0.48356455 0.42090077 0.30976112 2 41 Zn 0.48341114 0.91257081 0.30978203 2 42 Zn 0.65060962 0.16948244 0.30919056 2 43 Zn 0.65106686 0.66309169 0.30911636 2 44 Zn 0.31767910 0.17108148 0.30925086 2 45 Zn 0.30964322 0.66305554 0.30932497 2 46 Zn 0.98461626 0.17237688 0.30961114 2 47 Zn 0.98477589 0.67634483 0.30746789 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 0.15945181 0.58657553 0.36870848 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: 100 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = -0.0000 0.0000 -7.3572 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 -117982.8068 -117982.7823 -117982.8677 0.1264 -5.0723 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: 2 -117984.9610 -117982.5633 -117982.6496 1.6482 -4.8077 Dipole moment in unit cell = -0.0000 0.0000 -7.3476 D Electric field for dipole correction = 0.000000 -0.000000 0.002031 Ry/Bohr/e siesta: 3 -117982.8033 -117982.7822 -117982.8195 0.0588 -5.0819 Dipole moment in unit cell = -0.0000 0.0000 -7.3522 D Electric field for dipole correction = 0.000000 -0.000000 0.002032 Ry/Bohr/e siesta: 4 -117982.8004 -117982.7825 -117982.8676 0.0437 -5.0819 Dipole moment in unit cell = -0.0000 0.0000 -7.3632 D Electric field for dipole correction = 0.000000 -0.000000 0.002035 Ry/Bohr/e siesta: 5 -117982.7988 -117982.7827 -117982.8676 0.0365 -5.0822 Dipole moment in unit cell = -0.0000 0.0000 -7.3890 D Electric field for dipole correction = 0.000000 -0.000000 0.002042 Ry/Bohr/e siesta: 6 -117982.7957 -117982.7833 -117982.8680 0.0327 -5.0831 Dipole moment in unit cell = -0.0000 0.0000 -7.3774 D Electric field for dipole correction = 0.000000 -0.000000 0.002039 Ry/Bohr/e siesta: 7 -117982.7943 -117982.7846 -117982.8690 0.0243 -5.0936 Dipole moment in unit cell = -0.0000 0.0000 -7.3593 D Electric field for dipole correction = 0.000000 -0.000000 0.002034 Ry/Bohr/e siesta: 8 -117982.7932 -117982.7857 -117982.8699 0.0215 -5.0990 Dipole moment in unit cell = -0.0000 0.0000 -7.4122 D Electric field for dipole correction = 0.000000 -0.000000 0.002049 Ry/Bohr/e siesta: 9 -117982.7946 -117982.7851 -117982.8706 0.0289 -5.0982 Dipole moment in unit cell = -0.0000 0.0000 -7.4404 D Electric field for dipole correction = 0.000000 -0.000000 0.002057 Ry/Bohr/e siesta: 10 -117982.7938 -117982.7850 -117982.8691 0.0238 -5.0953 Dipole moment in unit cell = -0.0000 0.0000 -7.4631 D Electric field for dipole correction = 0.000000 -0.000000 0.002063 Ry/Bohr/e siesta: 11 -117982.7912 -117982.7857 -117982.8697 0.0143 -5.0915 Dipole moment in unit cell = -0.0000 0.0000 -7.4607 D Electric field for dipole correction = 0.000000 -0.000000 0.002062 Ry/Bohr/e siesta: 12 -117982.7913 -117982.7859 -117982.8712 0.0121 -5.0919 Dipole moment in unit cell = -0.0000 0.0000 -7.4578 D Electric field for dipole correction = 0.000000 -0.000000 0.002061 Ry/Bohr/e siesta: 13 -117982.7915 -117982.7866 -117982.8720 0.0081 -5.0911 Dipole moment in unit cell = -0.0000 0.0000 -7.4622 D Electric field for dipole correction = 0.000000 -0.000000 0.002063 Ry/Bohr/e siesta: 14 -117982.7914 -117982.7867 -117982.8716 0.0063 -5.0904 Dipole moment in unit cell = -0.0000 0.0000 -7.4373 D Electric field for dipole correction = 0.000000 -0.000000 0.002056 Ry/Bohr/e siesta: 15 -117982.7910 -117982.7880 -117982.8730 0.0034 -5.0920 Dipole moment in unit cell = -0.0000 0.0000 -7.4260 D Electric field for dipole correction = 0.000000 -0.000000 0.002053 Ry/Bohr/e siesta: 16 -117982.7911 -117982.7883 -117982.8735 0.0033 -5.0932 Dipole moment in unit cell = -0.0000 0.0000 -7.4173 D Electric field for dipole correction = 0.000000 -0.000000 0.002050 Ry/Bohr/e siesta: 17 -117982.7911 -117982.7888 -117982.8739 0.0021 -5.0937 Dipole moment in unit cell = -0.0000 0.0000 -7.4213 D Electric field for dipole correction = 0.000000 -0.000000 0.002051 Ry/Bohr/e siesta: 18 -117982.7912 -117982.7888 -117982.8740 0.0019 -5.0930 Dipole moment in unit cell = -0.0000 0.0000 -7.4165 D Electric field for dipole correction = 0.000000 -0.000000 0.002050 Ry/Bohr/e siesta: 19 -117982.7910 -117982.7891 -117982.8742 0.0021 -5.0922 Dipole moment in unit cell = -0.0000 0.0000 -7.4190 D Electric field for dipole correction = 0.000000 -0.000000 0.002051 Ry/Bohr/e siesta: 20 -117982.7910 -117982.7894 -117982.8745 0.0010 -5.0908 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: 21 -117982.7910 -117982.7897 -117982.8748 0.0009 -5.0905 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: 22 -117982.7910 -117982.7897 -117982.8748 0.0006 -5.0907 Dipole moment in unit cell = -0.0000 0.0000 -7.4195 D Electric field for dipole correction = 0.000000 -0.000000 0.002051 Ry/Bohr/e siesta: 23 -117982.7910 -117982.7898 -117982.8750 0.0005 -5.0907 Dipole moment in unit cell = -0.0000 0.0000 -7.4217 D Electric field for dipole correction = 0.000000 -0.000000 0.002051 Ry/Bohr/e siesta: E_KS(eV) = -117982.7900 siesta: Atomic forces (eV/Ang): 1 0.056630 0.172068 0.055302 2 -0.018448 0.038226 0.005228 3 -0.057784 0.131577 0.078598 4 -0.157948 0.059117 -0.162692 5 -0.049389 0.018618 0.034812 6 -0.194062 0.100775 -0.060939 7 0.069736 0.113131 -0.008514 8 -0.094364 -0.015870 0.086286 9 0.115943 0.136321 -0.134714 10 0.068301 -0.051020 0.002670 11 -0.039537 -0.050367 -0.084203 12 0.110529 -0.074523 -0.045234 13 0.021398 -0.109012 -0.035436 14 -0.015942 -0.051716 -0.040053 15 -0.100632 -0.288671 -0.121974 16 0.068903 0.015397 -0.060357 17 -0.126681 -0.189920 -0.050551 18 0.055598 0.041534 0.004300 19 -0.099945 0.072792 0.024514 20 -0.014810 -0.057342 0.077315 21 0.243494 0.142139 -0.048722 22 0.098593 -0.019117 0.106898 23 -0.116489 -0.013144 0.020323 24 0.350313 -0.166415 0.168994 25 -0.011620 -0.020404 0.029776 26 -0.009736 0.081869 0.001058 27 -0.088051 -0.042861 0.107193 28 0.012240 -0.033561 -0.074941 29 -0.077717 0.010865 -0.066132 30 0.016131 0.035056 0.014307 31 -0.000985 0.006470 0.017820 32 -0.044261 0.064924 -0.000466 33 -0.001478 0.022264 -0.038951 34 0.054934 0.052611 0.089457 35 -0.025344 -0.000080 0.070617 36 0.007591 0.041522 -0.060263 37 0.013656 -0.008065 0.051518 38 -0.003857 0.113418 0.004340 39 -0.031868 -0.043965 -0.078436 40 0.008484 0.057998 -0.030161 41 0.030542 -0.026810 -0.025454 42 0.026161 0.051201 -0.026718 43 0.002089 0.011629 0.048793 44 0.005985 -0.000793 0.020223 45 0.013530 -0.119892 0.004760 46 0.101733 0.001806 -0.003761 47 -0.019061 -0.022265 0.001127 48 -0.043305 0.026673 0.124835 49 -0.030491 -0.028412 -0.830568 50 0.036595 -0.014031 0.326539 51 0.039370 0.162831 0.430246 52 -0.034466 -0.004674 0.368800 53 0.024426 0.063626 0.412423 54 -0.008413 -0.055155 0.287569 55 0.049154 0.131772 0.516420 56 0.027308 -0.084408 0.520766 57 0.001485 0.159520 0.587448 58 0.174034 0.004708 0.146134 59 -0.046586 0.118094 0.517218 60 -0.205381 -0.167617 0.774861 61 -0.017493 0.026294 0.116128 62 -0.118504 0.075301 0.087758 63 -0.006390 0.003536 0.169339 64 0.047406 0.058431 0.045265 65 0.030972 0.028854 0.110456 66 0.073393 0.015809 -0.131374 67 0.066817 -0.120848 -0.106368 68 0.027608 0.065102 0.001792 69 0.027122 -0.142151 -0.104230 70 0.005602 0.148901 -0.116975 71 -0.115342 -0.139618 -0.215623 72 -0.030065 0.005637 0.002279 73 0.008300 0.006895 -0.054781 74 0.027611 0.000260 0.015761 75 0.001748 0.007733 -0.059931 76 -0.006310 0.012067 -0.023159 77 -0.005080 0.004501 -0.058497 78 -0.016615 0.002651 -0.001487 79 -0.009253 0.022448 0.012012 80 -0.007816 -0.020948 0.006926 81 0.001520 0.029789 0.034042 82 -0.000101 -0.023501 0.019899 83 0.006731 0.020528 0.010004 84 0.009250 -0.011670 -0.006361 85 -0.000090 0.017990 0.099853 86 0.003356 0.046725 0.062009 87 0.003195 0.028595 0.110797 88 0.006482 0.042609 0.086467 89 -0.005135 0.022371 0.110327 90 -0.012434 0.049639 0.101859 91 0.009139 -0.023434 -0.112428 92 0.004455 -0.008055 -0.102901 93 -0.008365 -0.027679 -0.119183 94 -0.009323 -0.011400 -0.101901 95 -0.001575 -0.022183 -0.107537 96 0.004411 -0.004332 -0.093274 97 -0.001252 0.024957 0.150887 98 -0.001534 0.018731 0.157917 99 -0.000145 0.027455 0.155909 100 -0.000141 0.019649 0.161361 101 0.001962 0.024471 0.151023 102 0.003129 0.017177 0.158902 103 0.003613 -0.015292 0.020126 104 0.004277 -0.019588 0.012651 105 -0.001073 -0.015911 0.013802 106 -0.001721 -0.019859 0.008969 107 -0.002321 -0.014464 0.018213 108 -0.001416 -0.018768 0.016125 109 0.000145 -0.171626 -0.166362 110 -0.000212 -0.169015 -0.170827 111 0.001856 -0.170049 -0.167664 112 0.001343 -0.167782 -0.172096 113 -0.003061 -0.170156 -0.168265 114 -0.001948 -0.167913 -0.173068 115 0.000143 0.066960 -0.204864 116 -0.001574 0.072600 -0.203946 117 -0.002280 0.065973 -0.201462 118 -0.001752 0.071096 -0.202853 119 0.001888 0.064200 -0.203556 120 0.001496 0.071769 -0.202252 121 -0.000149 0.067940 -0.342807 122 -0.000122 0.065872 -0.339307 123 0.000673 0.069052 -0.336624 124 0.000615 0.066608 -0.335791 125 -0.000569 0.067170 -0.350158 126 -0.000288 0.064688 -0.350445 127 -0.000057 -0.029928 -0.205238 128 0.000086 -0.030645 -0.207419 129 0.000135 -0.030685 -0.210123 130 -0.000031 -0.031011 -0.209670 131 -0.000081 -0.028793 -0.196879 132 -0.000130 -0.028881 -0.195859 133 -0.025431 -0.196020 -0.178799 ---------------------------------------- Tot 0.105535 0.137272 -0.933238 ---------------------------------------- Max 0.830568 Res 0.128745 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.350313 constrained Stress-tensor-Voigt (kbar): -18.45 -17.30 -8.17 -0.05 -0.59 -0.07 (Free)E + p*V (eV/cell) -117934.4387 Target enthalpy (eV/cell) -117982.8752 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 1.848 -0.027 1.634 1.897 1.670 -0.078 -0.140 -0.078 0.007 0.006 0.004 0.006 0.006 2 6.739 1.846 -0.026 1.648 1.880 1.649 -0.078 -0.133 -0.076 0.006 0.006 0.003 0.006 0.007 3 6.760 1.847 -0.029 1.654 1.912 1.634 -0.073 -0.133 -0.080 0.007 0.005 0.004 0.005 0.007 4 6.769 1.800 -0.017 1.711 1.818 1.717 -0.092 -0.100 -0.093 0.007 0.006 0.004 0.003 0.005 5 6.736 1.851 -0.027 1.656 1.894 1.623 -0.077 -0.136 -0.075 0.006 0.006 0.003 0.006 0.006 6 6.765 1.847 -0.030 1.653 1.885 1.667 -0.081 -0.128 -0.075 0.007 0.005 0.004 0.005 0.007 7 6.786 1.873 -0.046 1.700 1.811 1.722 -0.095 -0.111 -0.099 0.007 0.006 0.005 0.006 0.008 8 6.754 1.849 -0.029 1.664 1.900 1.635 -0.081 -0.139 -0.075 0.007 0.006 0.004 0.006 0.006 9 6.764 1.790 -0.011 1.712 1.834 1.687 -0.086 -0.100 -0.086 0.003 0.004 0.003 0.005 0.009 10 6.747 1.845 -0.025 1.675 1.887 1.628 -0.079 -0.137 -0.076 0.006 0.006 0.004 0.006 0.007 11 6.729 1.851 -0.026 1.654 1.893 1.618 -0.075 -0.136 -0.076 0.006 0.006 0.003 0.006 0.006 12 6.788 1.797 -0.013 1.683 1.839 1.720 -0.078 -0.100 -0.086 0.007 0.005 0.004 0.005 0.004 25 6.804 1.860 -0.043 1.754 1.752 1.751 -0.101 -0.108 -0.097 0.007 0.008 0.006 0.008 0.006 26 6.798 1.861 -0.042 1.745 1.753 1.755 -0.099 -0.107 -0.101 0.006 0.007 0.005 0.008 0.006 27 6.806 1.870 -0.048 1.721 1.819 1.732 -0.105 -0.118 -0.098 0.009 0.006 0.006 0.006 0.006 28 6.800 1.859 -0.041 1.745 1.753 1.756 -0.096 -0.107 -0.102 0.006 0.007 0.006 0.008 0.007 29 6.805 1.859 -0.041 1.752 1.756 1.752 -0.101 -0.108 -0.098 0.007 0.008 0.006 0.008 0.006 30 6.793 1.857 -0.039 1.740 1.758 1.748 -0.097 -0.108 -0.100 0.006 0.007 0.005 0.007 0.007 31 6.793 1.860 -0.040 1.748 1.748 1.749 -0.099 -0.107 -0.099 0.006 0.008 0.005 0.007 0.006 32 6.796 1.857 -0.039 1.752 1.761 1.735 -0.100 -0.107 -0.097 0.007 0.007 0.005 0.007 0.006 33 6.791 1.861 -0.040 1.746 1.754 1.740 -0.097 -0.107 -0.098 0.006 0.007 0.005 0.007 0.006 34 6.766 1.829 -0.027 1.772 1.697 1.759 -0.102 -0.084 -0.107 0.006 0.004 0.007 0.005 0.006 35 6.793 1.860 -0.041 1.745 1.758 1.742 -0.097 -0.108 -0.098 0.006 0.007 0.005 0.007 0.006 36 6.815 1.862 -0.047 1.739 1.823 1.729 -0.106 -0.116 -0.103 0.007 0.006 0.006 0.006 0.008 49 6.841 1.856 -0.046 1.781 1.759 1.776 -0.110 -0.102 -0.109 0.007 0.008 0.006 0.008 0.007 50 6.818 1.855 -0.042 1.768 1.752 1.763 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 51 6.820 1.855 -0.042 1.766 1.750 1.769 -0.104 -0.103 -0.105 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 6.818 1.855 -0.042 1.766 1.754 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 54 6.818 1.855 -0.041 1.767 1.753 1.762 -0.104 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.813 1.856 -0.041 1.756 1.758 1.761 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.815 1.855 -0.041 1.758 1.763 1.759 -0.102 -0.109 -0.101 0.007 0.008 0.006 0.008 0.007 57 6.811 1.855 -0.041 1.757 1.756 1.759 -0.101 -0.108 -0.101 0.006 0.007 0.006 0.008 0.007 58 6.826 1.856 -0.044 1.771 1.753 1.771 -0.106 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 59 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 60 6.809 1.855 -0.041 1.761 1.750 1.758 -0.102 -0.106 -0.101 0.007 0.008 0.006 0.007 0.007 73 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 74 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 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 6.830 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 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 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 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 80 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 81 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 82 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 83 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 84 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 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 1.736 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 11.145 0.353 0.225 1.965 1.978 1.968 1.979 1.959 0.009 0.007 0.009 0.007 0.009 0.228 0.226 0.223 14 11.135 0.316 0.250 1.960 1.971 1.962 1.972 1.956 0.010 0.009 0.011 0.010 0.010 0.227 0.239 0.233 15 11.155 0.410 0.226 1.966 1.982 1.967 1.989 1.964 0.011 0.006 0.003 0.003 0.010 0.233 0.178 0.206 16 11.128 0.322 0.245 1.953 1.979 1.966 1.976 1.967 0.010 0.007 0.010 0.008 0.010 0.216 0.229 0.230 17 11.133 0.329 0.241 1.963 1.976 1.967 1.979 1.959 0.010 0.008 0.010 0.007 0.010 0.224 0.227 0.223 18 11.114 0.305 0.256 1.953 1.977 1.964 1.975 1.960 0.011 0.008 0.010 0.008 0.010 0.220 0.229 0.227 19 11.136 0.330 0.243 1.952 1.975 1.960 1.973 1.957 0.011 0.009 0.011 0.009 0.011 0.230 0.234 0.230 20 11.134 0.318 0.246 1.971 1.975 1.972 1.977 1.954 0.009 0.007 0.010 0.007 0.010 0.224 0.232 0.221 21 11.137 0.329 0.243 1.946 1.974 1.966 1.974 1.964 0.010 0.009 0.011 0.008 0.011 0.233 0.235 0.223 22 11.136 0.088 0.406 1.975 1.976 1.981 1.975 1.978 0.006 0.007 0.004 0.005 0.006 0.251 0.242 0.235 23 11.137 0.331 0.241 1.950 1.974 1.966 1.974 1.962 0.010 0.009 0.011 0.009 0.011 0.230 0.235 0.225 24 11.159 0.423 0.221 1.968 1.987 1.967 1.982 1.966 0.010 0.003 0.003 0.006 0.011 0.215 0.174 0.224 37 11.189 0.279 0.289 1.976 1.979 1.968 1.976 1.974 0.005 0.004 0.006 0.005 0.006 0.235 0.243 0.243 38 11.182 0.368 0.219 1.973 1.978 1.973 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.234 0.224 0.229 39 11.187 0.343 0.242 1.975 1.979 1.973 1.977 1.976 0.005 0.005 0.008 0.006 0.005 0.223 0.227 0.243 40 11.186 0.371 0.218 1.972 1.978 1.973 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.235 0.225 0.230 41 11.188 0.357 0.227 1.976 1.977 1.974 1.978 1.973 0.005 0.006 0.007 0.005 0.006 0.233 0.227 0.236 42 11.178 0.371 0.216 1.974 1.979 1.973 1.979 1.974 0.006 0.005 0.008 0.005 0.007 0.230 0.222 0.229 43 11.190 0.373 0.218 1.974 1.978 1.974 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.231 0.223 0.235 44 11.187 0.375 0.213 1.975 1.980 1.974 1.979 1.971 0.006 0.005 0.008 0.006 0.007 0.231 0.228 0.229 45 11.190 0.378 0.215 1.974 1.978 1.973 1.978 1.975 0.006 0.006 0.008 0.005 0.006 0.231 0.222 0.234 46 11.194 0.386 0.213 1.978 1.978 1.972 1.977 1.973 0.006 0.006 0.009 0.007 0.006 0.235 0.221 0.226 47 11.198 0.384 0.211 1.972 1.980 1.974 1.979 1.976 0.006 0.005 0.008 0.006 0.007 0.225 0.229 0.237 48 11.183 0.342 0.242 1.977 1.976 1.971 1.980 1.975 0.006 0.006 0.008 0.006 0.005 0.239 0.228 0.222 61 11.170 0.332 0.236 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 62 11.158 0.320 0.242 1.976 1.979 1.973 1.980 1.975 0.005 0.005 0.007 0.005 0.005 0.228 0.225 0.232 63 11.166 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 0.232 64 11.171 0.331 0.237 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.230 0.234 65 11.171 0.332 0.236 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 66 11.177 0.329 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 67 11.174 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.228 68 11.171 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 0.231 69 11.169 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 0.228 0.227 70 11.174 0.340 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.230 0.231 71 11.177 0.338 0.235 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 0.343 0.230 1.976 1.980 1.973 1.979 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 0.232 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 0.321 0.244 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 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 0.231 91 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 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 0.371 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 1.975 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 0.201 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 2.139 0.479 0.033 0.172 0.281 0.156 0.124 0.061 0.141 0.153 0.126 0.108 0.143 0.163 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1574 MB siesta: ============================== Begin CG move = 100 ============================== outcoor: Atomic coordinates (fractional): 0.48594380 0.42051804 0.37760924 1 1 O 0.48177606 0.91964816 0.37389851 1 2 O 0.98597757 0.15595241 0.38170434 1 3 O 0.99358703 0.64914682 0.37673375 1 4 O 0.65407725 0.16929159 0.37554016 1 5 O 0.64005143 0.67706085 0.38237865 1 6 O 0.82771992 0.42384811 0.37961749 1 7 O 0.82051734 0.91207625 0.37597677 1 8 O 0.14525203 0.43183099 0.37747409 1 9 O 0.14978540 0.91206162 0.37642094 1 10 O 0.31582533 0.17089525 0.37614384 1 11 O 0.30707415 0.66236142 0.37778500 1 12 O 0.65234285 0.33809165 0.36770900 2 13 Zn 0.65050813 0.83682532 0.36586804 2 14 Zn 0.99433748 0.32133554 0.38469571 2 15 Zn 0.98497037 0.82690424 0.36712099 2 16 Zn 0.31811927 0.33904913 0.36765059 2 17 Zn 0.31715811 0.82995811 0.36686811 2 18 Zn 0.48443744 0.08808825 0.36561181 2 19 Zn 0.48442832 0.58774978 0.36767930 2 20 Zn 0.15111865 0.07887224 0.36766951 2 21 Zn -0.05923021 0.49274274 0.34737618 2 22 Zn 0.81957352 0.08005815 0.36728599 2 23 Zn 0.80455835 0.59723393 0.38727451 2 24 Zn 0.64679705 0.33489576 0.32417666 1 25 O 0.65288784 0.82950124 0.32290421 1 26 O 0.98126486 0.34405368 0.32318563 1 27 O 0.98471612 0.83574810 0.32375642 1 28 O 0.31913019 0.33651115 0.32408031 1 29 O 0.31398282 0.82894914 0.32297152 1 30 O 0.48389135 0.08297835 0.32191854 1 31 O 0.48134956 0.58738844 0.32385823 1 32 O 0.15015199 0.08813434 0.32364205 1 33 O 0.14124512 0.58058693 0.32834043 1 34 O 0.81892708 0.08756346 0.32310394 1 35 O 0.82396885 0.57987442 0.32006045 1 36 O 0.80545815 0.40862761 0.30695214 2 37 Zn 0.81746007 0.92023537 0.30971880 2 38 Zn 0.15413608 0.41311586 0.30932581 2 39 Zn 0.15128090 0.92111694 0.30983580 2 40 Zn 0.48355212 0.42089602 0.30974222 2 41 Zn 0.48342617 0.91258884 0.30977235 2 42 Zn 0.65056929 0.16941850 0.30918818 2 43 Zn 0.65105454 0.66299279 0.30914604 2 44 Zn 0.31772266 0.17091561 0.30924296 2 45 Zn 0.30954384 0.66290387 0.30934633 2 46 Zn 0.98461573 0.17236074 0.30959511 2 47 Zn 0.98477748 0.67635585 0.30747923 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 0.15918303 0.58651546 0.36884039 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: 101 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = -0.0000 0.0000 -7.4316 D Electric field for dipole correction = 0.000000 -0.000000 0.002054 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117982.7928 -117982.7909 -117982.8760 0.0148 -5.0957 Dipole moment in unit cell = -0.0000 0.0000 -7.6848 D Electric field for dipole correction = 0.000000 -0.000000 0.002124 Ry/Bohr/e siesta: 2 -117982.9721 -117982.7843 -117982.8695 1.0089 -4.9974 Dipole moment in unit cell = -0.0000 0.0000 -7.4378 D Electric field for dipole correction = 0.000000 -0.000000 0.002056 Ry/Bohr/e siesta: 3 -117982.7926 -117982.7908 -117982.8554 0.0140 -5.0948 Dipole moment in unit cell = -0.0000 0.0000 -7.4429 D Electric field for dipole correction = 0.000000 -0.000000 0.002057 Ry/Bohr/e siesta: 4 -117982.7924 -117982.7908 -117982.8760 0.0135 -5.0939 Dipole moment in unit cell = -0.0000 0.0000 -7.4378 D Electric field for dipole correction = 0.000000 -0.000000 0.002056 Ry/Bohr/e siesta: 5 -117982.7923 -117982.7910 -117982.8763 0.0113 -5.0930 Dipole moment in unit cell = -0.0000 0.0000 -7.4388 D Electric field for dipole correction = 0.000000 -0.000000 0.002056 Ry/Bohr/e siesta: 6 -117982.7923 -117982.7913 -117982.8766 0.0089 -5.0915 Dipole moment in unit cell = -0.0000 0.0000 -7.4448 D Electric field for dipole correction = 0.000000 -0.000000 0.002058 Ry/Bohr/e siesta: 7 -117982.7925 -117982.7916 -117982.8769 0.0053 -5.0899 Dipole moment in unit cell = -0.0000 0.0000 -7.4360 D Electric field for dipole correction = 0.000000 -0.000000 0.002055 Ry/Bohr/e siesta: 8 -117982.7925 -117982.7918 -117982.8769 0.0039 -5.0909 Dipole moment in unit cell = -0.0000 0.0000 -7.4206 D Electric field for dipole correction = 0.000000 -0.000000 0.002051 Ry/Bohr/e siesta: 9 -117982.7925 -117982.7921 -117982.8773 0.0063 -5.0927 Dipole moment in unit cell = -0.0000 0.0000 -7.4249 D Electric field for dipole correction = 0.000000 -0.000000 0.002052 Ry/Bohr/e siesta: 10 -117982.7925 -117982.7921 -117982.8774 0.0011 -5.0923 Dipole moment in unit cell = -0.0000 0.0000 -7.4250 D Electric field for dipole correction = 0.000000 -0.000000 0.002052 Ry/Bohr/e siesta: 11 -117982.7925 -117982.7921 -117982.8773 0.0008 -5.0924 Dipole moment in unit cell = -0.0000 0.0000 -7.4280 D Electric field for dipole correction = 0.000000 -0.000000 0.002053 Ry/Bohr/e siesta: 12 -117982.7924 -117982.7921 -117982.8772 0.0011 -5.0922 Dipole moment in unit cell = -0.0000 0.0000 -7.4310 D Electric field for dipole correction = 0.000000 -0.000000 0.002054 Ry/Bohr/e siesta: 13 -117982.7924 -117982.7922 -117982.8774 0.0010 -5.0920 Dipole moment in unit cell = -0.0000 0.0000 -7.4365 D Electric field for dipole correction = 0.000000 -0.000000 0.002055 Ry/Bohr/e siesta: 14 -117982.7923 -117982.7921 -117982.8773 0.0003 -5.0915 Dipole moment in unit cell = -0.0000 0.0000 -7.4351 D Electric field for dipole correction = 0.000000 -0.000000 0.002055 Ry/Bohr/e siesta: E_KS(eV) = -117982.7921 siesta: Atomic forces (eV/Ang): 1 0.030423 0.110937 0.045317 2 0.000852 0.029314 0.002327 3 -0.067511 0.073284 0.065354 4 -0.104210 0.068831 -0.169554 5 -0.035252 0.007648 0.031226 6 -0.122345 0.088281 -0.046675 7 0.043082 0.087218 0.002987 8 -0.084617 -0.004344 0.071832 9 0.113910 0.086490 -0.117419 10 0.063155 -0.029589 -0.004560 11 -0.051360 -0.049883 -0.072368 12 0.054982 -0.072808 -0.048219 13 0.007128 -0.085864 0.007807 14 -0.012045 -0.028392 -0.034541 15 -0.074340 -0.242148 -0.103250 16 0.043200 0.037707 -0.066818 17 -0.070745 -0.149710 -0.049902 18 0.053483 0.028032 0.000333 19 -0.075371 0.058162 0.019117 20 -0.019021 -0.048176 0.048682 21 0.187311 0.103247 -0.048788 22 0.097612 -0.023261 0.076996 23 -0.125509 -0.021697 0.050292 24 0.284145 -0.108342 0.162540 25 -0.003259 -0.007654 0.024937 26 -0.010557 0.079103 0.002006 27 -0.075336 -0.032707 0.108308 28 0.005817 -0.011447 -0.050946 29 -0.067560 0.020036 -0.060942 30 0.022293 0.036026 0.010339 31 -0.012190 0.002026 0.015623 32 -0.033253 0.044492 0.004185 33 -0.001894 0.028595 -0.042855 34 0.042647 0.055893 0.065495 35 -0.011191 0.008507 0.076269 36 0.003050 0.040871 -0.044498 37 0.002873 -0.013524 0.044996 38 0.000933 0.097513 0.000241 39 -0.047188 -0.031329 -0.071390 40 0.015990 0.048777 -0.022591 41 0.024428 -0.023682 -0.014247 42 0.013609 0.038349 -0.020835 43 0.003670 0.015650 0.039960 44 0.010131 0.014210 0.004741 45 0.008113 -0.096875 0.010131 46 0.098583 0.032702 -0.013044 47 -0.012828 -0.022535 0.006359 48 -0.031218 0.014759 0.111603 49 -0.031946 -0.029198 -0.829874 50 0.037135 -0.013074 0.326156 51 0.041532 0.164069 0.430089 52 -0.033970 -0.002885 0.364522 53 0.022464 0.063191 0.409133 54 -0.009625 -0.053477 0.285983 55 0.048034 0.130742 0.514544 56 0.026963 -0.085204 0.525045 57 0.003067 0.157433 0.584684 58 0.176568 0.003389 0.148960 59 -0.046879 0.116748 0.517578 60 -0.208153 -0.169730 0.779162 61 -0.018321 0.025702 0.115426 62 -0.119491 0.076246 0.088955 63 -0.004716 0.003430 0.167241 64 0.048646 0.061665 0.045975 65 0.030193 0.028626 0.108001 66 0.072863 0.018166 -0.132151 67 0.067085 -0.121034 -0.108314 68 0.027897 0.062689 0.002451 69 0.024807 -0.141271 -0.103462 70 0.004237 0.147320 -0.116754 71 -0.112574 -0.139562 -0.214699 72 -0.029081 0.002845 0.003327 73 0.008447 0.006939 -0.054693 74 0.027818 0.000083 0.014795 75 0.001413 0.007829 -0.059376 76 -0.006703 0.011492 -0.023500 77 -0.004864 0.004642 -0.057772 78 -0.016494 0.002218 -0.001740 79 -0.009264 0.022274 0.012952 80 -0.007979 -0.020559 0.007239 81 0.002019 0.029610 0.034388 82 0.000224 -0.023202 0.019938 83 0.006311 0.020411 0.010093 84 0.009062 -0.011246 -0.006664 85 -0.000290 0.017932 0.099663 86 0.003203 0.046495 0.062317 87 0.003260 0.028458 0.110367 88 0.006457 0.042404 0.086686 89 -0.004994 0.022362 0.110275 90 -0.012252 0.049544 0.102440 91 0.008972 -0.022991 -0.112635 92 0.004345 -0.008237 -0.103102 93 -0.008455 -0.027258 -0.118972 94 -0.009418 -0.011539 -0.101822 95 -0.001326 -0.021838 -0.107724 96 0.004615 -0.004512 -0.093408 97 -0.001267 0.025002 0.151082 98 -0.001544 0.018773 0.157927 99 -0.000096 0.027475 0.156065 100 -0.000108 0.019704 0.161309 101 0.001921 0.024467 0.151144 102 0.003086 0.017195 0.158859 103 0.003614 -0.015401 0.020215 104 0.004283 -0.019539 0.012724 105 -0.001122 -0.016006 0.013925 106 -0.001770 -0.019819 0.009072 107 -0.002297 -0.014577 0.018317 108 -0.001387 -0.018726 0.016265 109 0.000188 -0.171656 -0.166416 110 -0.000187 -0.168968 -0.170795 111 0.001837 -0.170068 -0.167726 112 0.001323 -0.167734 -0.172039 113 -0.003079 -0.170190 -0.168294 114 -0.001951 -0.167876 -0.172988 115 0.000121 0.066976 -0.204890 116 -0.001602 0.072562 -0.203943 117 -0.002264 0.065974 -0.201470 118 -0.001734 0.071067 -0.202833 119 0.001899 0.064223 -0.203612 120 0.001514 0.071740 -0.202277 121 -0.000162 0.067996 -0.342531 122 -0.000119 0.065912 -0.339047 123 0.000686 0.069100 -0.336357 124 0.000615 0.066655 -0.335549 125 -0.000570 0.067213 -0.349882 126 -0.000285 0.064744 -0.350181 127 -0.000058 -0.029973 -0.205562 128 0.000087 -0.030692 -0.207747 129 0.000136 -0.030731 -0.210447 130 -0.000032 -0.031059 -0.209997 131 -0.000082 -0.028839 -0.197204 132 -0.000130 -0.028928 -0.196187 133 0.016712 -0.138129 -0.184470 ---------------------------------------- Tot 0.119635 0.228699 -0.927251 ---------------------------------------- Max 0.829874 Res 0.125349 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.284145 constrained Stress-tensor-Voigt (kbar): -18.38 -17.36 -8.17 -0.06 -0.59 -0.07 (Free)E + p*V (eV/cell) -117934.4523 Target enthalpy (eV/cell) -117982.8773 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 1.848 -0.027 1.633 1.896 1.670 -0.078 -0.140 -0.078 0.007 0.006 0.004 0.006 0.006 2 6.738 1.846 -0.026 1.648 1.880 1.649 -0.078 -0.133 -0.076 0.006 0.006 0.003 0.006 0.007 3 6.760 1.847 -0.029 1.654 1.912 1.634 -0.072 -0.133 -0.080 0.007 0.005 0.004 0.005 0.007 4 6.769 1.800 -0.017 1.711 1.818 1.716 -0.092 -0.100 -0.093 0.007 0.006 0.004 0.004 0.005 5 6.735 1.851 -0.027 1.656 1.893 1.623 -0.077 -0.136 -0.076 0.006 0.006 0.003 0.006 0.006 6 6.765 1.847 -0.030 1.653 1.885 1.667 -0.081 -0.128 -0.075 0.007 0.005 0.004 0.005 0.007 7 6.786 1.873 -0.046 1.701 1.811 1.723 -0.096 -0.111 -0.099 0.007 0.006 0.005 0.006 0.008 8 6.753 1.849 -0.029 1.664 1.899 1.635 -0.081 -0.138 -0.075 0.007 0.006 0.004 0.006 0.006 9 6.764 1.790 -0.011 1.713 1.834 1.688 -0.086 -0.100 -0.086 0.003 0.004 0.003 0.005 0.009 10 6.747 1.845 -0.025 1.675 1.886 1.628 -0.079 -0.136 -0.076 0.006 0.006 0.004 0.006 0.007 11 6.731 1.851 -0.026 1.654 1.894 1.618 -0.075 -0.136 -0.076 0.006 0.006 0.003 0.006 0.006 12 6.787 1.797 -0.013 1.683 1.840 1.719 -0.078 -0.100 -0.086 0.007 0.005 0.004 0.005 0.004 25 6.805 1.860 -0.043 1.754 1.752 1.752 -0.101 -0.108 -0.097 0.007 0.008 0.006 0.008 0.006 26 6.798 1.861 -0.042 1.745 1.752 1.755 -0.099 -0.107 -0.101 0.006 0.007 0.005 0.008 0.006 27 6.806 1.870 -0.048 1.721 1.819 1.732 -0.105 -0.118 -0.098 0.009 0.006 0.006 0.006 0.006 28 6.800 1.859 -0.041 1.745 1.753 1.756 -0.096 -0.107 -0.102 0.006 0.007 0.006 0.008 0.007 29 6.805 1.859 -0.041 1.751 1.756 1.752 -0.101 -0.108 -0.098 0.007 0.008 0.006 0.008 0.006 30 6.793 1.857 -0.038 1.739 1.758 1.748 -0.097 -0.107 -0.100 0.006 0.007 0.005 0.007 0.007 31 6.793 1.860 -0.040 1.748 1.748 1.750 -0.099 -0.107 -0.099 0.006 0.008 0.005 0.007 0.006 32 6.795 1.857 -0.039 1.752 1.762 1.734 -0.100 -0.107 -0.097 0.007 0.007 0.005 0.007 0.006 33 6.791 1.861 -0.040 1.746 1.753 1.740 -0.097 -0.107 -0.098 0.006 0.007 0.005 0.007 0.006 34 6.765 1.829 -0.027 1.772 1.697 1.758 -0.102 -0.084 -0.107 0.006 0.004 0.007 0.005 0.006 35 6.794 1.860 -0.041 1.745 1.758 1.742 -0.098 -0.108 -0.098 0.006 0.007 0.005 0.007 0.006 36 6.815 1.862 -0.047 1.739 1.824 1.729 -0.106 -0.116 -0.103 0.007 0.006 0.006 0.006 0.008 49 6.841 1.856 -0.046 1.781 1.760 1.775 -0.110 -0.102 -0.109 0.007 0.008 0.006 0.008 0.007 50 6.818 1.855 -0.042 1.768 1.752 1.763 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 51 6.820 1.855 -0.042 1.766 1.750 1.769 -0.104 -0.103 -0.105 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 6.818 1.855 -0.042 1.766 1.754 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 54 6.818 1.855 -0.041 1.767 1.753 1.762 -0.104 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.813 1.856 -0.041 1.756 1.758 1.761 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.815 1.855 -0.041 1.757 1.763 1.759 -0.102 -0.109 -0.101 0.007 0.008 0.006 0.008 0.007 57 6.811 1.855 -0.041 1.757 1.756 1.759 -0.101 -0.108 -0.101 0.006 0.007 0.006 0.008 0.007 58 6.826 1.856 -0.044 1.771 1.753 1.771 -0.106 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 59 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 60 6.809 1.855 -0.041 1.761 1.750 1.758 -0.102 -0.106 -0.101 0.007 0.007 0.006 0.007 0.007 73 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 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 1.765 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 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 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 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 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 80 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 81 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 82 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 83 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 84 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 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 1.736 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 11.145 0.353 0.225 1.965 1.978 1.968 1.979 1.959 0.009 0.007 0.009 0.007 0.009 0.228 0.226 0.223 14 11.136 0.316 0.250 1.960 1.971 1.962 1.972 1.956 0.010 0.009 0.011 0.010 0.010 0.227 0.239 0.233 15 11.155 0.410 0.226 1.966 1.982 1.967 1.989 1.964 0.011 0.006 0.003 0.003 0.010 0.233 0.179 0.206 16 11.128 0.323 0.245 1.953 1.979 1.966 1.976 1.967 0.010 0.007 0.010 0.008 0.010 0.216 0.229 0.230 17 11.133 0.330 0.241 1.963 1.976 1.967 1.979 1.959 0.010 0.008 0.010 0.007 0.010 0.224 0.227 0.222 18 11.114 0.305 0.256 1.953 1.977 1.964 1.975 1.960 0.011 0.008 0.010 0.008 0.010 0.220 0.229 0.227 19 11.136 0.329 0.244 1.952 1.975 1.960 1.973 1.957 0.011 0.009 0.011 0.009 0.011 0.230 0.234 0.230 20 11.133 0.317 0.247 1.971 1.975 1.972 1.977 1.954 0.009 0.007 0.010 0.007 0.010 0.224 0.232 0.221 21 11.137 0.330 0.242 1.947 1.974 1.966 1.974 1.964 0.010 0.009 0.011 0.008 0.011 0.233 0.235 0.223 22 11.135 0.086 0.407 1.975 1.976 1.981 1.975 1.978 0.006 0.007 0.004 0.005 0.006 0.251 0.242 0.235 23 11.138 0.332 0.240 1.950 1.974 1.966 1.974 1.963 0.010 0.009 0.011 0.009 0.011 0.230 0.235 0.225 24 11.158 0.423 0.221 1.968 1.987 1.967 1.982 1.966 0.010 0.003 0.003 0.006 0.011 0.214 0.174 0.224 37 11.189 0.279 0.289 1.976 1.979 1.968 1.976 1.974 0.005 0.004 0.006 0.005 0.006 0.235 0.243 0.243 38 11.182 0.367 0.220 1.973 1.978 1.973 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.233 0.224 0.229 39 11.187 0.344 0.242 1.975 1.979 1.973 1.977 1.976 0.005 0.005 0.008 0.006 0.005 0.223 0.227 0.243 40 11.186 0.370 0.218 1.972 1.978 1.973 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.235 0.225 0.230 41 11.188 0.358 0.227 1.976 1.977 1.974 1.979 1.973 0.005 0.006 0.007 0.005 0.006 0.233 0.227 0.236 42 11.179 0.371 0.215 1.974 1.979 1.973 1.979 1.974 0.006 0.005 0.008 0.005 0.007 0.230 0.222 0.229 43 11.190 0.372 0.218 1.974 1.978 1.974 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.231 0.223 0.235 44 11.188 0.376 0.213 1.975 1.980 1.974 1.979 1.971 0.006 0.005 0.008 0.006 0.007 0.231 0.228 0.229 45 11.190 0.378 0.215 1.974 1.978 1.973 1.978 1.975 0.006 0.006 0.008 0.005 0.006 0.231 0.222 0.234 46 11.194 0.386 0.212 1.978 1.978 1.972 1.977 1.973 0.006 0.006 0.009 0.007 0.006 0.236 0.221 0.226 47 11.198 0.384 0.211 1.973 1.980 1.974 1.979 1.976 0.006 0.005 0.008 0.006 0.007 0.225 0.229 0.237 48 11.183 0.342 0.243 1.977 1.976 1.971 1.980 1.975 0.006 0.006 0.008 0.006 0.005 0.239 0.228 0.222 61 11.170 0.332 0.236 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 62 11.158 0.320 0.242 1.976 1.979 1.973 1.980 1.975 0.005 0.005 0.007 0.005 0.005 0.228 0.225 0.232 63 11.166 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 0.232 64 11.171 0.331 0.237 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.230 0.230 0.234 65 11.171 0.332 0.236 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 66 11.177 0.330 0.239 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.233 0.233 67 11.174 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.228 68 11.171 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 0.231 69 11.169 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 0.228 0.227 70 11.174 0.340 0.233 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.230 0.231 71 11.177 0.338 0.235 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 0.343 0.230 1.976 1.980 1.973 1.979 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 0.232 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 0.321 0.244 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 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 0.231 91 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 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 0.371 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 1.975 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 0.201 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 2.139 0.479 0.033 0.172 0.282 0.156 0.124 0.061 0.141 0.154 0.126 0.107 0.143 0.163 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 35. Mean atomic displacement = 0.0145 * Maximum dynamic memory allocated = 1577 MB siesta: ============================== Begin CG move = 101 ============================== outcoor: Atomic coordinates (fractional): 0.48557410 0.42049489 0.37763760 1 1 O 0.48231210 0.91951266 0.37386974 1 2 O 0.98497843 0.15614314 0.38172201 1 3 O 0.99402989 0.64949425 0.37615363 1 4 O 0.65365757 0.16917404 0.37560190 1 5 O 0.64063285 0.67749497 0.38224535 1 6 O 0.82748617 0.42407595 0.38001127 1 7 O 0.82014125 0.91224730 0.37609707 1 8 O 0.14651620 0.43186966 0.37703238 1 9 O 0.15016985 0.91194054 0.37629397 1 10 O 0.31460016 0.17014921 0.37604004 1 11 O 0.30707833 0.66203111 0.37768401 1 12 O 0.65242256 0.33780309 0.36802022 2 13 Zn 0.65082929 0.83697647 0.36585273 2 14 Zn 0.99422463 0.32040674 0.38468550 2 15 Zn 0.98489739 0.82758144 0.36691615 2 16 Zn 0.31828798 0.33806883 0.36753249 2 17 Zn 0.31762516 0.83007024 0.36688184 2 18 Zn 0.48396483 0.08821951 0.36559759 2 19 Zn 0.48456819 0.58753086 0.36764046 2 20 Zn 0.15112456 0.07902416 0.36750995 2 21 Zn -0.05939823 0.49267910 0.34747361 2 22 Zn 0.81815342 0.07974152 0.36766876 2 23 Zn 0.80705374 0.59699409 0.38771144 2 24 Zn 0.64691480 0.33516457 0.32432297 1 25 O 0.65281346 0.83003072 0.32292397 1 26 O 0.98058103 0.34421418 0.32348527 1 27 O 0.98458308 0.83612282 0.32376524 1 28 O 0.31860952 0.33723094 0.32398406 1 29 O 0.31444983 0.82930414 0.32299595 1 30 O 0.48346830 0.08310255 0.32189588 1 31 O 0.48157657 0.58742304 0.32390651 1 32 O 0.15020104 0.08852893 0.32349121 1 33 O 0.14164557 0.58144937 0.32805219 1 34 O 0.81910731 0.08782775 0.32331030 1 35 O 0.82358628 0.58013366 0.32007375 1 36 O 0.80511156 0.40813837 0.30698716 2 37 Zn 0.81749209 0.92083695 0.30971384 2 38 Zn 0.15308873 0.41314411 0.30925468 2 39 Zn 0.15153866 0.92132963 0.30986025 2 40 Zn 0.48377025 0.42076354 0.30978445 2 41 Zn 0.48347450 0.91276894 0.30977420 2 42 Zn 0.65073031 0.16972974 0.30925448 2 43 Zn 0.65116887 0.66341162 0.30905401 2 44 Zn 0.31763608 0.17086195 0.30928408 2 45 Zn 0.31058826 0.66361448 0.30925604 2 46 Zn 0.98452471 0.17227340 0.30965787 2 47 Zn 0.98454639 0.67641154 0.30760438 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 0.16020023 0.58585057 0.36813110 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: 102 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = -0.0000 0.0000 -7.3063 D Electric field for dipole correction = 0.000000 -0.000000 0.002019 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117982.8335 -117982.8372 -117982.9224 0.0487 -5.0813 Dipole moment in unit cell = -0.0000 0.0000 -8.2998 D Electric field for dipole correction = 0.000000 -0.000000 0.002294 Ry/Bohr/e siesta: 2 -117985.1412 -117982.6803 -117982.7624 1.4983 -4.3629 Dipole moment in unit cell = -0.0000 0.0000 -7.3558 D Electric field for dipole correction = 0.000000 -0.000000 0.002033 Ry/Bohr/e siesta: 3 -117982.8247 -117982.8357 -117982.8809 0.0368 -5.0795 Dipole moment in unit cell = -0.0000 0.0000 -7.3594 D Electric field for dipole correction = 0.000000 -0.000000 0.002034 Ry/Bohr/e siesta: 4 -117982.8243 -117982.8353 -117982.9185 0.0362 -5.0793 Dipole moment in unit cell = -0.0000 0.0000 -7.3428 D Electric field for dipole correction = 0.000000 -0.000000 0.002030 Ry/Bohr/e siesta: 5 -117982.8234 -117982.8348 -117982.9181 0.0345 -5.0825 Dipole moment in unit cell = -0.0000 0.0000 -7.3871 D Electric field for dipole correction = 0.000000 -0.000000 0.002042 Ry/Bohr/e siesta: 6 -117982.8256 -117982.8294 -117982.9124 0.0784 -5.0801 Dipole moment in unit cell = -0.0000 0.0000 -7.3734 D Electric field for dipole correction = 0.000000 -0.000000 0.002038 Ry/Bohr/e siesta: 7 -117982.8209 -117982.8260 -117982.9113 0.0261 -5.0912 Dipole moment in unit cell = -0.0000 0.0000 -7.4116 D Electric field for dipole correction = 0.000000 -0.000000 0.002049 Ry/Bohr/e siesta: 8 -117982.8199 -117982.8219 -117982.9064 0.0136 -5.0933 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: 9 -117982.8200 -117982.8192 -117982.9042 0.0302 -5.0956 Dipole moment in unit cell = -0.0000 0.0000 -7.4003 D Electric field for dipole correction = 0.000000 -0.000000 0.002045 Ry/Bohr/e siesta: 10 -117982.8196 -117982.8185 -117982.9041 0.0173 -5.0968 Dipole moment in unit cell = -0.0000 0.0000 -7.4252 D Electric field for dipole correction = 0.000000 -0.000000 0.002052 Ry/Bohr/e siesta: 11 -117982.8194 -117982.8170 -117982.9023 0.0129 -5.0937 Dipole moment in unit cell = -0.0000 0.0000 -7.4468 D Electric field for dipole correction = 0.000000 -0.000000 0.002058 Ry/Bohr/e siesta: 12 -117982.8197 -117982.8157 -117982.9003 0.0063 -5.0894 Dipole moment in unit cell = -0.0000 0.0000 -7.4400 D Electric field for dipole correction = 0.000000 -0.000000 0.002056 Ry/Bohr/e siesta: 13 -117982.8199 -117982.8157 -117982.8993 0.0043 -5.0887 Dipole moment in unit cell = -0.0000 0.0000 -7.4153 D Electric field for dipole correction = 0.000000 -0.000000 0.002050 Ry/Bohr/e siesta: 14 -117982.8195 -117982.8162 -117982.8994 0.0050 -5.0905 Dipole moment in unit cell = -0.0000 0.0000 -7.4042 D Electric field for dipole correction = 0.000000 -0.000000 0.002047 Ry/Bohr/e siesta: 15 -117982.8194 -117982.8163 -117982.9000 0.0044 -5.0906 Dipole moment in unit cell = -0.0000 0.0000 -7.3953 D Electric field for dipole correction = 0.000000 -0.000000 0.002044 Ry/Bohr/e siesta: 16 -117982.8194 -117982.8168 -117982.9005 0.0023 -5.0906 Dipole moment in unit cell = -0.0000 0.0000 -7.3972 D Electric field for dipole correction = 0.000000 -0.000000 0.002045 Ry/Bohr/e siesta: 17 -117982.8194 -117982.8169 -117982.9008 0.0033 -5.0899 Dipole moment in unit cell = -0.0000 0.0000 -7.3953 D Electric field for dipole correction = 0.000000 -0.000000 0.002044 Ry/Bohr/e siesta: 18 -117982.8193 -117982.8171 -117982.9010 0.0020 -5.0888 Dipole moment in unit cell = -0.0000 0.0000 -7.3953 D Electric field for dipole correction = 0.000000 -0.000000 0.002044 Ry/Bohr/e siesta: 19 -117982.8192 -117982.8174 -117982.9014 0.0010 -5.0881 Dipole moment in unit cell = -0.0000 0.0000 -7.3944 D Electric field for dipole correction = 0.000000 -0.000000 0.002044 Ry/Bohr/e siesta: 20 -117982.8192 -117982.8176 -117982.9016 0.0011 -5.0880 Dipole moment in unit cell = -0.0000 0.0000 -7.3960 D Electric field for dipole correction = 0.000000 -0.000000 0.002044 Ry/Bohr/e siesta: 21 -117982.8192 -117982.8177 -117982.9017 0.0008 -5.0881 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: 22 -117982.8191 -117982.8178 -117982.9019 0.0014 -5.0886 Dipole moment in unit cell = -0.0000 0.0000 -7.3955 D Electric field for dipole correction = 0.000000 -0.000000 0.002044 Ry/Bohr/e siesta: 23 -117982.8192 -117982.8182 -117982.9023 0.0007 -5.0885 Dipole moment in unit cell = -0.0000 0.0000 -7.3952 D Electric field for dipole correction = 0.000000 -0.000000 0.002044 Ry/Bohr/e siesta: 24 -117982.8192 -117982.8184 -117982.9024 0.0006 -5.0886 Dipole moment in unit cell = -0.0000 0.0000 -7.3951 D Electric field for dipole correction = 0.000000 -0.000000 0.002044 Ry/Bohr/e siesta: 25 -117982.8192 -117982.8185 -117982.9025 0.0004 -5.0886 Dipole moment in unit cell = -0.0000 0.0000 -7.3946 D Electric field for dipole correction = 0.000000 -0.000000 0.002044 Ry/Bohr/e siesta: E_KS(eV) = -117982.8185 siesta: Atomic forces (eV/Ang): 1 0.047502 0.055608 0.038473 2 -0.037247 0.084802 0.016074 3 0.053102 -0.147371 0.020410 4 -0.030547 -0.019603 -0.128788 5 -0.120628 0.020644 0.064488 6 0.118659 -0.146746 0.018731 7 0.128360 0.024638 -0.044567 8 0.009012 -0.074712 0.089426 9 -0.103129 -0.078472 -0.098606 10 0.023028 0.027740 -0.001338 11 0.094387 0.037460 -0.026346 12 0.069307 -0.024578 -0.080876 13 -0.006976 0.033640 -0.106273 14 -0.050178 -0.088124 -0.053567 15 0.022095 0.138903 -0.146973 16 0.035457 -0.016157 -0.043245 17 -0.044028 0.014681 -0.029103 18 0.013640 -0.047509 0.016232 19 -0.040053 0.005914 0.021238 20 0.032808 0.024304 0.093861 21 -0.007616 0.006543 0.019708 22 -0.013454 0.002214 0.075837 23 0.064750 0.033279 -0.092741 24 -0.182139 0.142899 0.249207 25 -0.043682 -0.045300 0.047482 26 0.014585 0.043075 -0.023878 27 -0.055162 -0.068959 0.074340 28 0.022001 0.004847 -0.102911 29 -0.048925 -0.056796 -0.067001 30 -0.011910 0.033029 0.009271 31 0.055510 0.027408 0.025551 32 -0.010934 0.048843 -0.038376 33 -0.022090 -0.013633 0.003606 34 0.068762 -0.004178 0.022813 35 -0.051522 0.003682 0.056048 36 0.040243 -0.052858 -0.043170 37 0.060124 0.036867 0.017646 38 -0.020497 0.017735 0.001907 39 -0.025703 -0.033411 -0.018558 40 -0.011169 0.003800 -0.037130 41 -0.007223 0.018162 -0.026736 42 0.026603 0.034440 -0.033739 43 -0.023676 -0.019903 0.037949 44 -0.011553 -0.026453 0.076235 45 0.034101 -0.008106 -0.038888 46 0.090299 -0.061675 0.017866 47 -0.038705 0.016325 -0.018451 48 -0.026178 0.044093 0.018776 49 -0.027408 -0.036219 -0.789003 50 0.034882 -0.006197 0.330192 51 0.024547 0.159069 0.414013 52 -0.031174 -0.003786 0.372829 53 0.029041 0.065125 0.418301 54 -0.007971 -0.056740 0.282052 55 0.053088 0.132743 0.536773 56 0.021026 -0.077483 0.508516 57 -0.002904 0.164742 0.605288 58 0.173982 0.007419 0.181212 59 -0.047056 0.117987 0.513476 60 -0.195470 -0.161149 0.758324 61 -0.019871 0.028368 0.111925 62 -0.106375 0.079177 0.096809 63 -0.009427 0.007095 0.172680 64 0.048211 0.053441 0.042440 65 0.036083 0.030244 0.112567 66 0.061842 0.026439 -0.122871 67 0.072110 -0.127554 -0.099459 68 0.025964 0.068237 -0.002877 69 0.021679 -0.142810 -0.114260 70 0.007418 0.136546 -0.110121 71 -0.116386 -0.139016 -0.217957 72 -0.030038 0.007871 0.000216 73 0.008429 0.006906 -0.054506 74 0.025873 -0.000727 0.014203 75 0.002504 0.007401 -0.061153 76 -0.006413 0.012240 -0.022379 77 -0.005974 0.004682 -0.059259 78 -0.014451 0.001296 -0.001498 79 -0.010057 0.023789 0.012182 80 -0.007598 -0.021259 0.006640 81 0.001984 0.029623 0.034291 82 -0.000390 -0.021978 0.017757 83 0.006766 0.020515 0.009066 84 0.009368 -0.011856 -0.005597 85 0.000250 0.017703 0.099729 86 0.003014 0.047286 0.064524 87 0.003237 0.028169 0.112042 88 0.006141 0.043064 0.085861 89 -0.005575 0.022416 0.110714 90 -0.011761 0.049445 0.101268 91 0.009252 -0.023233 -0.112992 92 0.003937 -0.008182 -0.102500 93 -0.008726 -0.027231 -0.118886 94 -0.008452 -0.011839 -0.101980 95 -0.001318 -0.022467 -0.107370 96 0.004053 -0.004001 -0.093126 97 -0.001252 0.025046 0.150857 98 -0.001481 0.018670 0.157888 99 -0.000207 0.027542 0.155899 100 -0.000116 0.019568 0.161255 101 0.001993 0.024456 0.151002 102 0.003004 0.017269 0.158908 103 0.003649 -0.015366 0.020006 104 0.004128 -0.019510 0.012566 105 -0.001113 -0.015927 0.013832 106 -0.001691 -0.019883 0.008902 107 -0.002346 -0.014522 0.018182 108 -0.001340 -0.018716 0.015859 109 0.000152 -0.171682 -0.166333 110 -0.000210 -0.169006 -0.170938 111 0.001845 -0.170176 -0.167655 112 0.001327 -0.167778 -0.172146 113 -0.003032 -0.170213 -0.168344 114 -0.001916 -0.167953 -0.173033 115 0.000128 0.066985 -0.204926 116 -0.001526 0.072645 -0.203867 117 -0.002229 0.066005 -0.201480 118 -0.001735 0.071114 -0.202918 119 0.001871 0.064208 -0.203611 120 0.001441 0.071830 -0.202258 121 -0.000146 0.067992 -0.342610 122 -0.000117 0.065872 -0.339114 123 0.000671 0.069093 -0.336461 124 0.000612 0.066640 -0.335592 125 -0.000561 0.067230 -0.349972 126 -0.000293 0.064693 -0.350255 127 -0.000056 -0.029958 -0.205478 128 0.000085 -0.030685 -0.207661 129 0.000133 -0.030716 -0.210367 130 -0.000029 -0.031052 -0.209904 131 -0.000082 -0.028825 -0.197119 132 -0.000132 -0.028926 -0.196100 133 -0.024460 0.028649 -0.039354 ---------------------------------------- Tot 0.074268 0.120947 -0.872328 ---------------------------------------- Max 0.789003 Res 0.122946 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.249207 constrained Stress-tensor-Voigt (kbar): -18.26 -17.40 -8.22 -0.16 -0.60 -0.06 (Free)E + p*V (eV/cell) -117934.5048 Target enthalpy (eV/cell) -117982.9026 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 1.848 -0.027 1.632 1.895 1.671 -0.077 -0.139 -0.078 0.007 0.006 0.004 0.006 0.006 2 6.738 1.846 -0.025 1.647 1.881 1.649 -0.078 -0.134 -0.076 0.006 0.006 0.003 0.006 0.007 3 6.761 1.847 -0.029 1.652 1.913 1.636 -0.071 -0.133 -0.081 0.007 0.005 0.004 0.005 0.007 4 6.768 1.801 -0.017 1.710 1.817 1.716 -0.093 -0.100 -0.092 0.007 0.006 0.004 0.003 0.005 5 6.740 1.850 -0.027 1.656 1.898 1.625 -0.077 -0.137 -0.076 0.006 0.006 0.003 0.006 0.007 6 6.759 1.847 -0.029 1.647 1.884 1.667 -0.080 -0.128 -0.076 0.007 0.005 0.004 0.005 0.006 7 6.785 1.873 -0.046 1.699 1.811 1.722 -0.095 -0.111 -0.099 0.007 0.006 0.005 0.006 0.008 8 6.755 1.849 -0.029 1.664 1.902 1.635 -0.081 -0.139 -0.075 0.007 0.006 0.004 0.006 0.006 9 6.764 1.790 -0.011 1.715 1.833 1.686 -0.087 -0.100 -0.086 0.003 0.004 0.003 0.005 0.008 10 6.747 1.845 -0.025 1.676 1.886 1.627 -0.079 -0.136 -0.075 0.006 0.006 0.004 0.006 0.007 11 6.736 1.850 -0.027 1.655 1.899 1.620 -0.076 -0.137 -0.077 0.006 0.006 0.003 0.006 0.006 12 6.785 1.797 -0.013 1.681 1.839 1.718 -0.078 -0.100 -0.086 0.007 0.005 0.004 0.005 0.004 25 6.804 1.860 -0.043 1.754 1.752 1.751 -0.101 -0.108 -0.096 0.007 0.008 0.006 0.008 0.006 26 6.797 1.861 -0.042 1.745 1.752 1.755 -0.100 -0.107 -0.101 0.006 0.007 0.005 0.008 0.006 27 6.805 1.870 -0.048 1.721 1.816 1.733 -0.105 -0.117 -0.098 0.009 0.006 0.007 0.006 0.006 28 6.802 1.859 -0.041 1.746 1.753 1.757 -0.096 -0.107 -0.102 0.006 0.007 0.006 0.008 0.007 29 6.805 1.858 -0.041 1.752 1.757 1.751 -0.101 -0.108 -0.097 0.007 0.008 0.006 0.008 0.006 30 6.794 1.857 -0.039 1.740 1.759 1.749 -0.097 -0.108 -0.100 0.006 0.007 0.005 0.008 0.007 31 6.793 1.860 -0.040 1.748 1.750 1.749 -0.100 -0.107 -0.099 0.006 0.008 0.005 0.007 0.006 32 6.795 1.857 -0.039 1.751 1.761 1.736 -0.100 -0.107 -0.097 0.007 0.007 0.005 0.007 0.006 33 6.794 1.860 -0.041 1.747 1.757 1.741 -0.098 -0.108 -0.098 0.006 0.007 0.005 0.007 0.006 34 6.769 1.827 -0.027 1.773 1.702 1.760 -0.103 -0.085 -0.107 0.006 0.004 0.007 0.005 0.007 35 6.793 1.860 -0.040 1.744 1.758 1.741 -0.097 -0.108 -0.098 0.006 0.007 0.005 0.007 0.006 36 6.813 1.861 -0.046 1.738 1.824 1.727 -0.106 -0.116 -0.102 0.007 0.006 0.006 0.006 0.008 49 6.841 1.856 -0.046 1.781 1.759 1.775 -0.110 -0.102 -0.109 0.007 0.008 0.006 0.008 0.007 50 6.818 1.855 -0.042 1.768 1.752 1.763 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 51 6.821 1.855 -0.042 1.767 1.750 1.770 -0.105 -0.103 -0.105 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 6.818 1.855 -0.042 1.765 1.754 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 54 6.818 1.855 -0.041 1.767 1.753 1.762 -0.104 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.812 1.856 -0.041 1.755 1.758 1.761 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.816 1.855 -0.041 1.758 1.763 1.760 -0.102 -0.109 -0.102 0.007 0.008 0.006 0.008 0.007 57 6.810 1.855 -0.041 1.757 1.756 1.759 -0.101 -0.107 -0.101 0.006 0.007 0.006 0.008 0.007 58 6.825 1.856 -0.043 1.770 1.754 1.770 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.812 1.856 -0.041 1.757 1.758 1.760 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 60 6.810 1.855 -0.041 1.761 1.750 1.759 -0.102 -0.106 -0.101 0.007 0.008 0.006 0.007 0.007 73 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 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 1.765 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 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 77 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 78 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 79 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 80 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 81 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 82 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 83 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 84 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 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 1.736 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 11.146 0.354 0.224 1.965 1.978 1.968 1.979 1.959 0.009 0.007 0.009 0.007 0.009 0.228 0.226 0.223 14 11.133 0.313 0.252 1.960 1.971 1.961 1.971 1.955 0.010 0.009 0.011 0.010 0.010 0.228 0.240 0.233 15 11.158 0.413 0.226 1.967 1.982 1.967 1.989 1.963 0.011 0.006 0.003 0.003 0.010 0.234 0.179 0.206 16 11.126 0.321 0.245 1.954 1.979 1.966 1.976 1.967 0.010 0.007 0.010 0.008 0.010 0.216 0.229 0.230 17 11.133 0.329 0.241 1.963 1.976 1.967 1.979 1.959 0.010 0.008 0.010 0.007 0.010 0.224 0.228 0.223 18 11.113 0.305 0.256 1.952 1.977 1.964 1.975 1.960 0.011 0.008 0.010 0.008 0.010 0.220 0.229 0.227 19 11.136 0.330 0.243 1.953 1.975 1.961 1.973 1.957 0.011 0.009 0.011 0.009 0.011 0.230 0.234 0.230 20 11.133 0.318 0.246 1.971 1.975 1.972 1.977 1.953 0.009 0.007 0.010 0.007 0.010 0.224 0.232 0.222 21 11.137 0.329 0.243 1.947 1.974 1.966 1.974 1.964 0.010 0.009 0.011 0.008 0.011 0.233 0.235 0.223 22 11.138 0.089 0.405 1.975 1.977 1.981 1.975 1.978 0.006 0.007 0.004 0.005 0.006 0.251 0.243 0.235 23 11.135 0.329 0.242 1.949 1.974 1.966 1.975 1.962 0.010 0.009 0.011 0.008 0.011 0.230 0.235 0.224 24 11.159 0.426 0.218 1.969 1.987 1.968 1.982 1.966 0.010 0.003 0.002 0.006 0.011 0.215 0.172 0.224 37 11.190 0.281 0.289 1.976 1.979 1.969 1.976 1.974 0.004 0.004 0.006 0.005 0.006 0.236 0.243 0.243 38 11.183 0.368 0.219 1.973 1.978 1.972 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.234 0.224 0.229 39 11.186 0.344 0.241 1.975 1.979 1.973 1.977 1.976 0.005 0.005 0.008 0.006 0.005 0.223 0.226 0.243 40 11.186 0.371 0.218 1.972 1.978 1.973 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.234 0.225 0.230 41 11.188 0.359 0.226 1.976 1.977 1.974 1.978 1.973 0.005 0.006 0.007 0.005 0.006 0.233 0.227 0.236 42 11.178 0.368 0.217 1.974 1.979 1.973 1.979 1.974 0.006 0.005 0.008 0.005 0.007 0.231 0.222 0.229 43 11.192 0.376 0.217 1.974 1.978 1.974 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.231 0.223 0.236 44 11.187 0.375 0.213 1.975 1.979 1.974 1.979 1.971 0.006 0.005 0.008 0.006 0.007 0.231 0.228 0.229 45 11.190 0.376 0.216 1.974 1.978 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.231 0.222 0.234 46 11.192 0.384 0.214 1.978 1.978 1.972 1.977 1.973 0.006 0.006 0.009 0.007 0.006 0.235 0.221 0.226 47 11.199 0.384 0.211 1.972 1.980 1.974 1.979 1.976 0.006 0.005 0.008 0.006 0.007 0.224 0.229 0.238 48 11.181 0.341 0.242 1.977 1.977 1.972 1.980 1.975 0.006 0.006 0.008 0.006 0.005 0.239 0.227 0.222 61 11.171 0.332 0.236 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 62 11.158 0.320 0.242 1.976 1.979 1.973 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.228 0.225 0.232 63 11.166 0.328 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 64 11.171 0.331 0.237 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.230 0.234 65 11.171 0.332 0.236 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 66 11.176 0.329 0.240 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.233 0.233 67 11.174 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.228 68 11.171 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 0.231 69 11.170 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 0.228 0.227 70 11.174 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 0.230 0.231 71 11.177 0.338 0.235 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.006 0.005 0.006 0.233 0.232 0.229 72 11.172 0.343 0.230 1.976 1.980 1.973 1.979 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 0.232 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 0.321 0.244 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 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 0.231 91 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 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 0.371 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 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 0.201 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 2.140 0.478 0.034 0.173 0.280 0.155 0.123 0.061 0.142 0.154 0.127 0.109 0.142 0.162 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1579 MB siesta: ============================== Begin CG move = 102 ============================== outcoor: Atomic coordinates (fractional): 0.48558172 0.42049537 0.37763702 1 1 O 0.48230107 0.91951545 0.37387034 1 2 O 0.98499901 0.15613921 0.38172164 1 3 O 0.99402077 0.64948710 0.37616558 1 4 O 0.65366622 0.16917646 0.37560063 1 5 O 0.64062088 0.67748603 0.38224809 1 6 O 0.82749098 0.42407126 0.38000316 1 7 O 0.82014900 0.91224377 0.37609460 1 8 O 0.14649016 0.43186887 0.37704148 1 9 O 0.15016193 0.91194303 0.37629659 1 10 O 0.31462539 0.17016458 0.37604218 1 11 O 0.30707824 0.66203791 0.37768609 1 12 O 0.65242092 0.33780903 0.36801381 2 13 Zn 0.65082268 0.83697336 0.36585305 2 14 Zn 0.99422696 0.32042587 0.38468571 2 15 Zn 0.98489889 0.82756749 0.36692036 2 16 Zn 0.31828451 0.33808902 0.36753492 2 17 Zn 0.31761554 0.83006793 0.36688156 2 18 Zn 0.48397456 0.08821681 0.36559788 2 19 Zn 0.48456531 0.58753536 0.36764126 2 20 Zn 0.15112444 0.07902103 0.36751324 2 21 Zn -0.05939477 0.49268041 0.34747160 2 22 Zn 0.81818266 0.07974804 0.36766088 2 23 Zn 0.80700235 0.59699903 0.38770244 2 24 Zn 0.64691237 0.33515903 0.32431995 1 25 O 0.65281499 0.83001982 0.32292356 1 26 O 0.98059511 0.34421087 0.32347910 1 27 O 0.98458582 0.83611511 0.32376506 1 28 O 0.31862024 0.33721611 0.32398605 1 29 O 0.31444021 0.82929683 0.32299545 1 30 O 0.48347701 0.08309999 0.32189635 1 31 O 0.48157190 0.58742233 0.32390552 1 32 O 0.15020003 0.08852081 0.32349431 1 33 O 0.14163732 0.58143161 0.32805812 1 34 O 0.81910360 0.08782231 0.32330605 1 35 O 0.82359416 0.58012832 0.32007348 1 36 O 0.80511869 0.40814844 0.30698643 2 37 Zn 0.81749143 0.92082456 0.30971394 2 38 Zn 0.15311030 0.41314352 0.30925615 2 39 Zn 0.15153335 0.92132525 0.30985975 2 40 Zn 0.48376576 0.42076627 0.30978358 2 41 Zn 0.48347350 0.91276524 0.30977416 2 42 Zn 0.65072700 0.16972333 0.30925311 2 43 Zn 0.65116652 0.66340300 0.30905590 2 44 Zn 0.31763787 0.17086306 0.30928323 2 45 Zn 0.31056676 0.66359984 0.30925789 2 46 Zn 0.98452658 0.17227520 0.30965657 2 47 Zn 0.98455115 0.67641039 0.30760180 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 0.16017928 0.58586426 0.36814570 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: 103 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Dipole moment in unit cell = -0.0000 0.0000 -7.3966 D Electric field for dipole correction = 0.000000 -0.000000 0.002044 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117982.8190 -117982.8180 -117982.9020 0.0012 -5.0888 Dipole moment in unit cell = -0.0000 0.0000 -7.4018 D Electric field for dipole correction = 0.000000 -0.000000 0.002046 Ry/Bohr/e siesta: 2 -117982.8214 -117982.8189 -117982.9030 0.0259 -5.0881 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: 3 -117982.8191 -117982.8181 -117982.9012 0.0004 -5.0887 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: E_KS(eV) = -117982.8181 siesta: Atomic forces (eV/Ang): 1 0.046248 0.057919 0.037909 2 -0.035857 0.083118 0.015457 3 0.049967 -0.142230 0.020240 4 -0.033727 -0.016005 -0.133609 5 -0.118143 0.020399 0.062539 6 0.113731 -0.141516 0.014141 7 0.124940 0.026555 -0.042646 8 0.007207 -0.073233 0.089547 9 -0.097849 -0.073777 -0.098604 10 0.024355 0.025616 -0.001740 11 0.090162 0.034864 -0.027020 12 0.067148 -0.024389 -0.075276 13 -0.006275 0.030671 -0.103056 14 -0.049245 -0.087778 -0.052658 15 0.020215 0.130473 -0.146024 16 0.035225 -0.014563 -0.042081 17 -0.043563 0.010221 -0.028962 18 0.014316 -0.045854 0.016817 19 -0.040792 0.007931 0.021237 20 0.032396 0.022677 0.093774 21 -0.003462 0.009150 0.017971 22 -0.012311 0.001452 0.076263 23 0.060239 0.031047 -0.086931 24 -0.170542 0.137303 0.252703 25 -0.042924 -0.043388 0.047798 26 0.013691 0.043831 -0.022662 27 -0.055193 -0.066964 0.078021 28 0.021737 0.004101 -0.102006 29 -0.050167 -0.052814 -0.067716 30 -0.011700 0.033060 0.009489 31 0.053512 0.026715 0.024892 32 -0.011924 0.048132 -0.036718 33 -0.021710 -0.011955 0.001339 34 0.068960 0.000981 0.022399 35 -0.049938 0.004171 0.057837 36 0.039681 -0.050617 -0.042961 37 0.059019 0.035479 0.016974 38 -0.020357 0.019495 0.001126 39 -0.028216 -0.033964 -0.020906 40 -0.010454 0.004372 -0.036521 41 -0.005875 0.016208 -0.026181 42 0.026204 0.038076 -0.032368 43 -0.022881 -0.019114 0.037604 44 -0.010650 -0.025718 0.074355 45 0.034365 -0.010317 -0.037299 46 0.092131 -0.058882 0.016776 47 -0.038532 0.014205 -0.018576 48 -0.026934 0.042683 0.021021 49 -0.027384 -0.035526 -0.789966 50 0.034974 -0.006833 0.329977 51 0.025790 0.159471 0.414623 52 -0.031325 -0.003850 0.372680 53 0.028495 0.065385 0.418015 54 -0.008111 -0.056701 0.282053 55 0.052716 0.132467 0.535945 56 0.021083 -0.077891 0.508902 57 -0.002467 0.164536 0.604692 58 0.174438 0.007345 0.180455 59 -0.047142 0.118012 0.513467 60 -0.196500 -0.161941 0.759003 61 -0.019900 0.028457 0.112195 62 -0.106476 0.079057 0.096805 63 -0.009315 0.007102 0.172700 64 0.048338 0.053527 0.042442 65 0.036007 0.030291 0.112525 66 0.061836 0.026406 -0.123114 67 0.072077 -0.127592 -0.099592 68 0.026102 0.068284 -0.002854 69 0.021528 -0.142912 -0.114000 70 0.007337 0.136668 -0.110131 71 -0.116289 -0.139104 -0.217738 72 -0.030054 0.007907 0.000306 73 0.008430 0.006898 -0.054590 74 0.025902 -0.000703 0.014194 75 0.002481 0.007425 -0.061183 76 -0.006437 0.012221 -0.022408 77 -0.005955 0.004683 -0.059277 78 -0.014446 0.001313 -0.001459 79 -0.010067 0.023787 0.012200 80 -0.007634 -0.021252 0.006616 81 0.002001 0.029634 0.034216 82 -0.000380 -0.021992 0.017761 83 0.006742 0.020523 0.009006 84 0.009378 -0.011848 -0.005653 85 0.000229 0.017708 0.099753 86 0.002994 0.047291 0.064505 87 0.003240 0.028149 0.112035 88 0.006166 0.043071 0.085877 89 -0.005561 0.022421 0.110734 90 -0.011764 0.049459 0.101300 91 0.009235 -0.023250 -0.112983 92 0.003940 -0.008187 -0.102487 93 -0.008734 -0.027238 -0.118860 94 -0.008463 -0.011825 -0.101952 95 -0.001298 -0.022463 -0.107355 96 0.004065 -0.004006 -0.093098 97 -0.001248 0.025040 0.150863 98 -0.001479 0.018673 0.157889 99 -0.000203 0.027547 0.155898 100 -0.000106 0.019564 0.161257 101 0.001999 0.024450 0.150993 102 0.003004 0.017266 0.158900 103 0.003648 -0.015362 0.020001 104 0.004120 -0.019500 0.012561 105 -0.001116 -0.015924 0.013823 106 -0.001698 -0.019873 0.008892 107 -0.002345 -0.014505 0.018185 108 -0.001344 -0.018714 0.015857 109 0.000155 -0.171687 -0.166323 110 -0.000207 -0.169003 -0.170929 111 0.001842 -0.170176 -0.167644 112 0.001326 -0.167782 -0.172133 113 -0.003032 -0.170218 -0.168335 114 -0.001921 -0.167960 -0.173024 115 0.000124 0.066984 -0.204920 116 -0.001530 0.072646 -0.203860 117 -0.002228 0.066003 -0.201472 118 -0.001737 0.071116 -0.202910 119 0.001870 0.064209 -0.203604 120 0.001443 0.071829 -0.202255 121 -0.000147 0.067986 -0.342655 122 -0.000115 0.065863 -0.339162 123 0.000674 0.069085 -0.336503 124 0.000610 0.066632 -0.335638 125 -0.000560 0.067221 -0.350020 126 -0.000291 0.064685 -0.350300 127 -0.000056 -0.029950 -0.205422 128 0.000084 -0.030677 -0.207604 129 0.000133 -0.030709 -0.210312 130 -0.000029 -0.031045 -0.209848 131 -0.000081 -0.028817 -0.197063 132 -0.000132 -0.028919 -0.196042 133 -0.021467 0.019283 -0.051457 ---------------------------------------- Tot 0.074016 0.127470 -0.872318 ---------------------------------------- Max 0.789966 Res 0.122756 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.252703 constrained Stress-tensor-Voigt (kbar): -18.27 -17.39 -8.22 -0.16 -0.59 -0.06 (Free)E + p*V (eV/cell) -117934.5059 Target enthalpy (eV/cell) -117982.9022 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 1.848 -0.027 1.632 1.895 1.671 -0.077 -0.139 -0.078 0.007 0.006 0.004 0.006 0.006 2 6.738 1.846 -0.025 1.647 1.881 1.649 -0.078 -0.134 -0.076 0.006 0.006 0.003 0.006 0.007 3 6.761 1.847 -0.029 1.652 1.913 1.636 -0.071 -0.133 -0.081 0.007 0.005 0.004 0.005 0.007 4 6.768 1.801 -0.017 1.710 1.817 1.716 -0.093 -0.100 -0.092 0.007 0.006 0.004 0.003 0.005 5 6.740 1.850 -0.027 1.656 1.898 1.625 -0.077 -0.137 -0.076 0.006 0.006 0.003 0.006 0.007 6 6.759 1.847 -0.029 1.647 1.884 1.667 -0.080 -0.128 -0.076 0.007 0.005 0.004 0.005 0.006 7 6.785 1.873 -0.046 1.699 1.811 1.722 -0.095 -0.111 -0.099 0.007 0.006 0.005 0.006 0.008 8 6.755 1.849 -0.029 1.664 1.902 1.635 -0.081 -0.139 -0.075 0.007 0.006 0.004 0.006 0.006 9 6.764 1.790 -0.011 1.715 1.833 1.686 -0.087 -0.100 -0.086 0.003 0.004 0.003 0.005 0.008 10 6.747 1.845 -0.025 1.676 1.886 1.627 -0.079 -0.136 -0.075 0.006 0.006 0.004 0.006 0.007 11 6.736 1.850 -0.027 1.655 1.899 1.620 -0.076 -0.137 -0.077 0.006 0.006 0.003 0.006 0.006 12 6.785 1.797 -0.013 1.681 1.839 1.719 -0.078 -0.100 -0.086 0.007 0.005 0.004 0.005 0.004 25 6.804 1.860 -0.043 1.754 1.752 1.751 -0.101 -0.108 -0.096 0.007 0.008 0.006 0.008 0.006 26 6.797 1.861 -0.042 1.745 1.752 1.755 -0.100 -0.107 -0.101 0.006 0.007 0.005 0.008 0.006 27 6.805 1.870 -0.048 1.721 1.816 1.733 -0.105 -0.117 -0.098 0.009 0.006 0.007 0.006 0.006 28 6.802 1.859 -0.041 1.746 1.753 1.757 -0.096 -0.107 -0.102 0.006 0.007 0.006 0.008 0.007 29 6.805 1.858 -0.041 1.752 1.757 1.751 -0.101 -0.108 -0.097 0.007 0.008 0.006 0.008 0.006 30 6.794 1.857 -0.039 1.740 1.759 1.749 -0.097 -0.108 -0.100 0.006 0.007 0.005 0.008 0.007 31 6.793 1.860 -0.040 1.748 1.749 1.749 -0.100 -0.107 -0.099 0.006 0.008 0.005 0.007 0.006 32 6.795 1.857 -0.039 1.751 1.761 1.736 -0.100 -0.107 -0.097 0.007 0.007 0.005 0.007 0.006 33 6.794 1.860 -0.041 1.747 1.756 1.741 -0.098 -0.108 -0.098 0.006 0.007 0.005 0.007 0.006 34 6.769 1.827 -0.027 1.773 1.702 1.760 -0.103 -0.085 -0.107 0.006 0.004 0.007 0.005 0.007 35 6.793 1.860 -0.040 1.744 1.758 1.741 -0.097 -0.108 -0.098 0.006 0.007 0.005 0.007 0.006 36 6.813 1.861 -0.046 1.738 1.824 1.727 -0.106 -0.116 -0.102 0.007 0.006 0.006 0.006 0.008 49 6.841 1.856 -0.046 1.781 1.759 1.775 -0.110 -0.102 -0.109 0.007 0.008 0.006 0.008 0.007 50 6.818 1.855 -0.042 1.768 1.752 1.763 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 51 6.821 1.855 -0.042 1.767 1.750 1.770 -0.105 -0.103 -0.105 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 6.818 1.855 -0.042 1.765 1.754 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 54 6.818 1.855 -0.041 1.767 1.753 1.762 -0.104 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.812 1.856 -0.041 1.755 1.758 1.761 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.816 1.855 -0.041 1.758 1.763 1.760 -0.102 -0.109 -0.102 0.007 0.008 0.006 0.008 0.007 57 6.810 1.855 -0.041 1.757 1.756 1.759 -0.101 -0.107 -0.101 0.006 0.007 0.006 0.008 0.007 58 6.825 1.856 -0.043 1.770 1.754 1.770 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.812 1.856 -0.041 1.757 1.758 1.760 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 60 6.810 1.855 -0.041 1.761 1.750 1.759 -0.102 -0.106 -0.101 0.007 0.008 0.006 0.007 0.007 73 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 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 1.765 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 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 77 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 78 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 79 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 80 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 81 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 82 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 83 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 84 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 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 1.736 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 11.146 0.354 0.224 1.965 1.978 1.968 1.979 1.959 0.009 0.007 0.009 0.007 0.009 0.228 0.226 0.223 14 11.133 0.313 0.252 1.960 1.971 1.961 1.971 1.955 0.010 0.009 0.011 0.010 0.010 0.228 0.240 0.233 15 11.158 0.413 0.226 1.967 1.982 1.967 1.989 1.963 0.011 0.006 0.003 0.003 0.010 0.234 0.179 0.206 16 11.126 0.321 0.245 1.954 1.979 1.966 1.976 1.967 0.010 0.007 0.010 0.008 0.010 0.216 0.229 0.230 17 11.133 0.329 0.241 1.963 1.976 1.967 1.979 1.959 0.010 0.008 0.010 0.007 0.010 0.224 0.228 0.223 18 11.113 0.305 0.256 1.952 1.977 1.964 1.975 1.960 0.011 0.008 0.010 0.008 0.010 0.220 0.229 0.227 19 11.136 0.330 0.243 1.953 1.975 1.961 1.973 1.957 0.011 0.009 0.011 0.009 0.011 0.230 0.234 0.230 20 11.133 0.318 0.246 1.971 1.975 1.972 1.977 1.953 0.009 0.007 0.010 0.007 0.010 0.224 0.232 0.222 21 11.137 0.329 0.243 1.947 1.974 1.966 1.974 1.964 0.010 0.009 0.011 0.008 0.011 0.233 0.235 0.223 22 11.138 0.089 0.405 1.975 1.977 1.981 1.975 1.978 0.006 0.007 0.004 0.005 0.006 0.251 0.243 0.235 23 11.135 0.329 0.242 1.949 1.974 1.966 1.975 1.962 0.010 0.009 0.011 0.008 0.011 0.230 0.235 0.224 24 11.159 0.426 0.218 1.969 1.987 1.968 1.982 1.966 0.010 0.003 0.002 0.006 0.011 0.215 0.172 0.224 37 11.190 0.281 0.289 1.976 1.979 1.969 1.976 1.974 0.004 0.004 0.006 0.005 0.006 0.236 0.243 0.243 38 11.183 0.368 0.219 1.973 1.978 1.972 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.234 0.224 0.229 39 11.186 0.344 0.241 1.975 1.979 1.973 1.977 1.976 0.005 0.005 0.008 0.006 0.005 0.223 0.226 0.243 40 11.186 0.371 0.218 1.972 1.978 1.973 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.234 0.225 0.230 41 11.188 0.359 0.226 1.976 1.977 1.974 1.978 1.973 0.005 0.006 0.007 0.005 0.006 0.233 0.227 0.236 42 11.178 0.368 0.217 1.974 1.979 1.973 1.979 1.974 0.006 0.005 0.008 0.005 0.007 0.231 0.222 0.229 43 11.192 0.376 0.217 1.974 1.978 1.974 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.231 0.223 0.236 44 11.187 0.375 0.213 1.975 1.979 1.974 1.979 1.971 0.006 0.005 0.008 0.006 0.007 0.231 0.228 0.229 45 11.190 0.376 0.216 1.974 1.978 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.231 0.222 0.234 46 11.192 0.384 0.214 1.978 1.978 1.972 1.977 1.973 0.006 0.006 0.009 0.007 0.006 0.235 0.221 0.226 47 11.199 0.384 0.211 1.972 1.980 1.974 1.979 1.976 0.006 0.005 0.008 0.006 0.007 0.224 0.229 0.238 48 11.181 0.341 0.242 1.977 1.977 1.972 1.980 1.975 0.006 0.006 0.008 0.006 0.005 0.239 0.227 0.222 61 11.171 0.332 0.236 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 62 11.158 0.320 0.242 1.976 1.979 1.973 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.228 0.225 0.232 63 11.166 0.328 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 64 11.171 0.331 0.237 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.230 0.234 65 11.171 0.332 0.236 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 66 11.176 0.329 0.240 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.233 0.233 67 11.174 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.228 68 11.171 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 0.231 69 11.170 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 0.228 0.227 70 11.174 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 0.230 0.231 71 11.177 0.338 0.235 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.006 0.005 0.006 0.233 0.232 0.229 72 11.172 0.343 0.230 1.976 1.980 1.973 1.979 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 0.232 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 0.321 0.244 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 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 0.231 91 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 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 0.371 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 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 0.201 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 2.140 0.478 0.034 0.173 0.280 0.155 0.123 0.061 0.142 0.154 0.127 0.109 0.142 0.162 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 36. Mean atomic displacement = 0.0142 * Maximum dynamic memory allocated = 1579 MB siesta: ============================== Begin CG move = 103 ============================== outcoor: Atomic coordinates (fractional): 0.48568451 0.42088287 0.37771944 1 1 O 0.48240357 0.91999681 0.37387448 1 2 O 0.98467195 0.15528547 0.38176749 1 3 O 0.99407238 0.64962917 0.37552429 1 4 O 0.65240711 0.16923302 0.37574754 1 5 O 0.64196256 0.67681506 0.38217373 1 6 O 0.82832752 0.42442312 0.38022142 1 7 O 0.81993236 0.91185740 0.37632825 1 8 O 0.14662479 0.43138198 0.37655828 1 9 O 0.15063914 0.91203343 0.37620100 1 10 O 0.31445728 0.16986300 0.37592236 1 11 O 0.30762266 0.66162631 0.37748978 1 12 O 0.65242857 0.33781238 0.36807341 2 13 Zn 0.65066026 0.83647089 0.36575614 2 14 Zn 0.99430751 0.32065835 0.38444055 2 15 Zn 0.98512957 0.82796053 0.36670221 2 16 Zn 0.31805654 0.33744424 0.36740150 2 17 Zn 0.31807216 0.82982969 0.36691897 2 18 Zn 0.48330042 0.08836807 0.36562206 2 19 Zn 0.48492867 0.58753377 0.36776554 2 20 Zn 0.15110085 0.07919589 0.36742593 2 21 Zn -0.05961678 0.49264405 0.34766693 2 22 Zn 0.81763089 0.07973350 0.36779899 2 23 Zn 0.80745035 0.59778251 0.38843300 2 24 Zn 0.64665232 0.33505245 0.32450465 1 25 O 0.65287104 0.83071266 0.32290111 1 26 O 0.97965056 0.34386056 0.32382501 1 27 O 0.98466388 0.83641749 0.32360546 1 28 O 0.31783542 0.33737318 0.32380550 1 29 O 0.31468705 0.82978701 0.32302875 1 30 O 0.48359939 0.08337726 0.32192031 1 31 O 0.48164161 0.58778367 0.32388101 1 32 O 0.15006084 0.08872560 0.32338630 1 33 O 0.14248584 0.58206852 0.32788401 1 34 O 0.81883265 0.08804451 0.32355096 1 35 O 0.82363461 0.57996428 0.32001325 1 36 O 0.80534133 0.40803876 0.30703965 2 37 Zn 0.81735070 0.92140016 0.30971216 2 38 Zn 0.15211769 0.41292701 0.30917016 2 39 Zn 0.15163737 0.92151116 0.30981816 2 40 Zn 0.48387775 0.42078266 0.30977182 2 41 Zn 0.48372007 0.91316267 0.30972282 2 42 Zn 0.65066015 0.16981725 0.30936276 2 43 Zn 0.65116418 0.66352940 0.30910971 2 44 Zn 0.31785168 0.17075182 0.30925255 2 45 Zn 0.31207254 0.66370784 0.30921924 2 46 Zn 0.98414944 0.17231058 0.30967218 2 47 Zn 0.98416518 0.67674909 0.30772744 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 0.16074931 0.58551317 0.36754377 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: 104 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = -0.0000 0.0000 -7.1137 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 -117982.8491 -117982.8601 -117982.9442 0.0246 -5.0837 Dipole moment in unit cell = -0.0000 0.0000 -12.9898 D Electric field for dipole correction = 0.000000 -0.000000 0.003590 Ry/Bohr/e siesta: 2 -117984.4038 -117982.6072 -117982.6950 1.1964 -4.0683 Dipole moment in unit cell = -0.0000 0.0000 -7.4079 D Electric field for dipole correction = 0.000000 -0.000000 0.002048 Ry/Bohr/e siesta: 3 -117982.8489 -117982.8553 -117982.9129 0.0206 -5.0568 Dipole moment in unit cell = -0.0000 0.0000 -7.3674 D Electric field for dipole correction = 0.000000 -0.000000 0.002036 Ry/Bohr/e siesta: 4 -117982.8476 -117982.8559 -117982.9381 0.0205 -5.0618 Dipole moment in unit cell = -0.0000 0.0000 -7.3292 D Electric field for dipole correction = 0.000000 -0.000000 0.002026 Ry/Bohr/e siesta: 5 -117982.8453 -117982.8547 -117982.9374 0.0185 -5.0722 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 -117982.8442 -117982.8530 -117982.9362 0.0161 -5.0820 Dipole moment in unit cell = -0.0000 0.0000 -7.4164 D Electric field for dipole correction = 0.000000 -0.000000 0.002050 Ry/Bohr/e siesta: 7 -117982.8458 -117982.8450 -117982.9289 0.0122 -5.0826 Dipole moment in unit cell = -0.0000 0.0000 -7.4150 D Electric field for dipole correction = 0.000000 -0.000000 0.002050 Ry/Bohr/e siesta: 8 -117982.8448 -117982.8436 -117982.9247 0.0127 -5.0829 Dipole moment in unit cell = -0.0000 0.0000 -7.3691 D Electric field for dipole correction = 0.000000 -0.000000 0.002037 Ry/Bohr/e siesta: 9 -117982.8427 -117982.8413 -117982.9230 0.0110 -5.0880 Dipole moment in unit cell = -0.0000 0.0000 -7.3783 D Electric field for dipole correction = 0.000000 -0.000000 0.002039 Ry/Bohr/e siesta: 10 -117982.8422 -117982.8407 -117982.9251 0.0104 -5.0869 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: 11 -117982.8416 -117982.8392 -117982.9236 0.0132 -5.0823 Dipole moment in unit cell = -0.0000 0.0000 -7.3815 D Electric field for dipole correction = 0.000000 -0.000000 0.002040 Ry/Bohr/e siesta: 12 -117982.8416 -117982.8393 -117982.9239 0.0089 -5.0837 Dipole moment in unit cell = -0.0000 0.0000 -7.3775 D Electric field for dipole correction = 0.000000 -0.000000 0.002039 Ry/Bohr/e siesta: 13 -117982.8417 -117982.8392 -117982.9239 0.0033 -5.0822 Dipole moment in unit cell = -0.0000 0.0000 -7.3482 D Electric field for dipole correction = 0.000000 -0.000000 0.002031 Ry/Bohr/e siesta: 14 -117982.8421 -117982.8397 -117982.9240 0.0071 -5.0843 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: 15 -117982.8422 -117982.8398 -117982.9239 0.0048 -5.0835 Dipole moment in unit cell = -0.0000 0.0000 -7.3390 D Electric field for dipole correction = 0.000000 -0.000000 0.002029 Ry/Bohr/e siesta: 16 -117982.8422 -117982.8397 -117982.9236 0.0038 -5.0834 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: 17 -117982.8420 -117982.8403 -117982.9242 0.0014 -5.0822 Dipole moment in unit cell = -0.0000 0.0000 -7.3363 D Electric field for dipole correction = 0.000000 -0.000000 0.002028 Ry/Bohr/e siesta: 18 -117982.8420 -117982.8403 -117982.9244 0.0014 -5.0821 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: 19 -117982.8420 -117982.8406 -117982.9247 0.0008 -5.0815 Dipole moment in unit cell = -0.0000 0.0000 -7.3378 D Electric field for dipole correction = 0.000000 -0.000000 0.002028 Ry/Bohr/e siesta: 20 -117982.8420 -117982.8407 -117982.9249 0.0008 -5.0814 Dipole moment in unit cell = -0.0000 0.0000 -7.3379 D Electric field for dipole correction = 0.000000 -0.000000 0.002028 Ry/Bohr/e siesta: 21 -117982.8420 -117982.8407 -117982.9249 0.0005 -5.0814 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: E_KS(eV) = -117982.8411 siesta: Atomic forces (eV/Ang): 1 -0.031182 -0.066859 0.009784 2 -0.011189 -0.020621 0.018538 3 0.098802 0.050938 0.044158 4 -0.044285 -0.101426 -0.001478 5 0.005775 0.004294 0.049168 6 -0.049410 -0.038694 0.012089 7 -0.003090 0.076393 -0.030474 8 0.019957 -0.065730 0.025835 9 -0.100422 0.044271 -0.092306 10 -0.006990 0.007832 -0.000365 11 0.058529 0.082045 0.026456 12 -0.048711 -0.029066 -0.073883 13 0.011918 0.069370 -0.069620 14 -0.015905 0.008153 0.013937 15 0.019480 -0.129062 -0.044727 16 -0.015004 -0.016009 -0.058327 17 0.081774 0.190906 -0.006159 18 -0.038654 -0.000058 0.001550 19 0.066073 -0.051491 -0.010552 20 0.043676 0.024814 0.022963 21 -0.050413 -0.055454 0.029732 22 -0.108999 0.107959 0.074484 23 0.034688 -0.006832 -0.102099 24 0.018003 -0.126223 0.099125 25 -0.002428 0.013359 -0.027111 26 0.009745 -0.038877 -0.025099 27 0.010629 -0.069838 -0.002190 28 -0.005373 0.060265 -0.058086 29 0.025794 -0.057306 -0.034549 30 0.000935 -0.011660 -0.009919 31 0.034558 0.013955 0.019686 32 0.061203 -0.031237 0.010187 33 -0.018838 -0.015820 0.017314 34 0.052172 -0.050561 -0.070786 35 -0.035218 -0.002439 0.012047 36 0.038972 -0.061138 -0.027006 37 -0.013141 0.017252 -0.000509 38 0.004243 -0.055832 -0.014454 39 -0.010775 -0.000848 0.049800 40 0.007487 -0.024916 -0.035674 41 -0.045398 0.013748 0.000259 42 -0.024265 -0.006030 -0.013524 43 0.002630 -0.018034 -0.025855 44 0.030466 -0.007885 0.055174 45 -0.007564 0.028503 -0.029984 46 0.078348 0.006859 0.008411 47 -0.018304 -0.005070 -0.015908 48 0.037566 0.027023 -0.063455 49 -0.027562 -0.052405 -0.749396 50 0.031576 0.007466 0.334315 51 0.005673 0.151298 0.397609 52 -0.026266 0.001183 0.354597 53 0.032921 0.064878 0.418881 54 -0.007094 -0.051519 0.270164 55 0.056656 0.132306 0.564736 56 0.015656 -0.071791 0.516243 57 -0.010402 0.169337 0.620562 58 0.173516 0.008538 0.204980 59 -0.044626 0.113895 0.498563 60 -0.182743 -0.156271 0.742062 61 -0.025555 0.028872 0.105015 62 -0.098895 0.088022 0.108733 63 -0.007893 0.012299 0.169229 64 0.052913 0.056986 0.039116 65 0.039771 0.028512 0.113951 66 0.051697 0.041828 -0.109672 67 0.075831 -0.130789 -0.094644 68 0.021210 0.064320 -0.004436 69 0.015710 -0.140869 -0.128581 70 0.008643 0.122335 -0.102409 71 -0.113784 -0.139991 -0.217555 72 -0.026337 0.000207 -0.000543 73 0.009026 0.007535 -0.054206 74 0.024786 -0.002573 0.010278 75 0.002448 0.007010 -0.060950 76 -0.006833 0.011249 -0.024131 77 -0.006565 0.005730 -0.058300 78 -0.012498 -0.000701 -0.002798 79 -0.010885 0.024014 0.014326 80 -0.006916 -0.020398 0.006768 81 0.002641 0.028537 0.035170 82 -0.000533 -0.019695 0.015138 83 0.006511 0.020253 0.008639 84 0.008777 -0.010539 -0.005612 85 -0.000113 0.017676 0.098821 86 0.002207 0.047231 0.067806 87 0.003449 0.027770 0.112013 88 0.006200 0.042544 0.086390 89 -0.005461 0.022784 0.111148 90 -0.011014 0.048515 0.102787 91 0.008879 -0.022207 -0.113556 92 0.003099 -0.009101 -0.102325 93 -0.009163 -0.025685 -0.118348 94 -0.007734 -0.012550 -0.101803 95 -0.000494 -0.021478 -0.107308 96 0.004185 -0.004338 -0.093576 97 -0.001247 0.025140 0.151274 98 -0.001474 0.018812 0.157664 99 -0.000137 0.027532 0.156002 100 0.000103 0.019550 0.160746 101 0.001942 0.024398 0.151042 102 0.002838 0.017462 0.158411 103 0.003717 -0.015634 0.019618 104 0.004022 -0.019291 0.012353 105 -0.001278 -0.016119 0.013698 106 -0.001745 -0.019704 0.008924 107 -0.002269 -0.014703 0.018176 108 -0.001156 -0.018443 0.015792 109 0.000286 -0.171838 -0.166403 110 -0.000100 -0.168910 -0.170734 111 0.001719 -0.170363 -0.167764 112 0.001230 -0.167628 -0.171991 113 -0.003034 -0.170407 -0.168367 114 -0.001926 -0.167949 -0.172684 115 -0.000010 0.067125 -0.204918 116 -0.001586 0.072519 -0.203722 117 -0.002125 0.066155 -0.201412 118 -0.001652 0.070970 -0.202875 119 0.001906 0.064388 -0.203733 120 0.001415 0.071732 -0.202293 121 -0.000193 0.067959 -0.342575 122 -0.000156 0.065895 -0.339184 123 0.000675 0.069047 -0.336458 124 0.000614 0.066669 -0.335675 125 -0.000528 0.067222 -0.349938 126 -0.000257 0.064721 -0.350306 127 -0.000060 -0.029972 -0.205451 128 0.000081 -0.030672 -0.207634 129 0.000132 -0.030735 -0.210350 130 -0.000024 -0.031045 -0.209878 131 -0.000074 -0.028834 -0.197091 132 -0.000131 -0.028914 -0.196071 133 0.020479 0.097693 0.096696 ---------------------------------------- Tot 0.182477 -0.063013 -0.862623 ---------------------------------------- Max 0.749396 Res 0.120180 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.190906 constrained Stress-tensor-Voigt (kbar): -18.25 -17.25 -8.34 -0.07 -0.53 -0.10 (Free)E + p*V (eV/cell) -117934.5765 Target enthalpy (eV/cell) -117982.9252 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 1.848 -0.027 1.631 1.893 1.672 -0.077 -0.139 -0.079 0.006 0.006 0.004 0.006 0.006 2 6.738 1.846 -0.025 1.648 1.880 1.649 -0.078 -0.133 -0.077 0.006 0.006 0.003 0.006 0.007 3 6.759 1.848 -0.029 1.652 1.914 1.633 -0.072 -0.133 -0.080 0.007 0.005 0.004 0.005 0.007 4 6.767 1.803 -0.018 1.709 1.814 1.718 -0.093 -0.099 -0.093 0.007 0.006 0.004 0.003 0.005 5 6.739 1.850 -0.027 1.655 1.898 1.625 -0.077 -0.137 -0.076 0.006 0.006 0.003 0.006 0.007 6 6.762 1.846 -0.029 1.653 1.881 1.670 -0.081 -0.127 -0.076 0.007 0.005 0.004 0.005 0.006 7 6.785 1.873 -0.046 1.700 1.808 1.723 -0.095 -0.110 -0.099 0.007 0.006 0.005 0.006 0.008 8 6.752 1.851 -0.029 1.664 1.899 1.633 -0.081 -0.139 -0.075 0.007 0.006 0.004 0.006 0.006 9 6.765 1.790 -0.011 1.714 1.834 1.688 -0.087 -0.100 -0.087 0.003 0.004 0.003 0.005 0.009 10 6.746 1.845 -0.025 1.676 1.885 1.627 -0.079 -0.136 -0.075 0.006 0.006 0.004 0.006 0.007 11 6.740 1.850 -0.027 1.656 1.903 1.621 -0.076 -0.138 -0.077 0.006 0.006 0.003 0.006 0.007 12 6.785 1.797 -0.013 1.681 1.841 1.716 -0.078 -0.100 -0.085 0.007 0.006 0.004 0.005 0.004 25 6.804 1.860 -0.043 1.755 1.750 1.752 -0.101 -0.108 -0.097 0.007 0.008 0.006 0.008 0.006 26 6.798 1.861 -0.042 1.746 1.752 1.755 -0.100 -0.107 -0.101 0.006 0.007 0.005 0.008 0.006 27 6.804 1.871 -0.048 1.721 1.812 1.735 -0.105 -0.117 -0.098 0.009 0.006 0.007 0.006 0.006 28 6.804 1.859 -0.041 1.746 1.755 1.758 -0.097 -0.108 -0.103 0.006 0.008 0.006 0.008 0.007 29 6.805 1.858 -0.041 1.753 1.759 1.749 -0.101 -0.108 -0.097 0.007 0.008 0.006 0.008 0.006 30 6.792 1.857 -0.038 1.740 1.756 1.748 -0.097 -0.107 -0.100 0.006 0.007 0.005 0.008 0.007 31 6.794 1.860 -0.040 1.748 1.750 1.749 -0.100 -0.107 -0.099 0.006 0.008 0.005 0.007 0.006 32 6.796 1.857 -0.039 1.752 1.763 1.736 -0.100 -0.108 -0.097 0.007 0.007 0.006 0.007 0.006 33 6.794 1.860 -0.041 1.747 1.757 1.740 -0.098 -0.108 -0.098 0.006 0.007 0.005 0.007 0.006 34 6.772 1.826 -0.027 1.773 1.707 1.761 -0.103 -0.086 -0.107 0.006 0.004 0.007 0.005 0.006 35 6.793 1.860 -0.040 1.745 1.756 1.742 -0.097 -0.108 -0.098 0.006 0.007 0.005 0.007 0.006 36 6.813 1.861 -0.046 1.736 1.826 1.727 -0.105 -0.116 -0.102 0.007 0.006 0.006 0.006 0.008 49 6.840 1.856 -0.046 1.781 1.759 1.774 -0.110 -0.102 -0.109 0.007 0.008 0.006 0.008 0.007 50 6.818 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 6.821 1.855 -0.042 1.768 1.750 1.770 -0.105 -0.103 -0.105 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 6.818 1.855 -0.042 1.765 1.754 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 54 6.818 1.855 -0.041 1.768 1.753 1.763 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.811 1.856 -0.041 1.755 1.757 1.761 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.815 1.855 -0.041 1.758 1.763 1.759 -0.102 -0.109 -0.102 0.007 0.008 0.006 0.008 0.007 57 6.810 1.855 -0.041 1.757 1.755 1.759 -0.101 -0.107 -0.101 0.006 0.007 0.006 0.008 0.007 58 6.825 1.856 -0.043 1.769 1.754 1.770 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.812 1.856 -0.041 1.757 1.758 1.760 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 60 6.810 1.855 -0.041 1.761 1.751 1.759 -0.102 -0.106 -0.101 0.007 0.008 0.006 0.007 0.007 73 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 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 1.765 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 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 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 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 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 80 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 81 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 82 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 83 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 84 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 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 1.736 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 11.147 0.356 0.223 1.965 1.978 1.968 1.979 1.959 0.009 0.007 0.009 0.007 0.009 0.228 0.226 0.222 14 11.135 0.315 0.251 1.960 1.971 1.962 1.971 1.956 0.010 0.009 0.011 0.010 0.010 0.228 0.240 0.233 15 11.161 0.414 0.225 1.967 1.982 1.967 1.989 1.964 0.011 0.006 0.003 0.003 0.010 0.234 0.179 0.206 16 11.128 0.322 0.244 1.954 1.979 1.966 1.975 1.967 0.010 0.007 0.010 0.008 0.010 0.216 0.229 0.230 17 11.134 0.331 0.241 1.963 1.976 1.967 1.979 1.959 0.010 0.008 0.010 0.007 0.010 0.224 0.227 0.223 18 11.114 0.306 0.256 1.952 1.977 1.964 1.975 1.960 0.011 0.008 0.010 0.008 0.011 0.220 0.229 0.227 19 11.133 0.325 0.246 1.952 1.975 1.960 1.973 1.956 0.011 0.009 0.011 0.009 0.011 0.230 0.234 0.230 20 11.132 0.317 0.247 1.971 1.975 1.972 1.977 1.953 0.009 0.007 0.010 0.007 0.010 0.224 0.232 0.222 21 11.137 0.328 0.244 1.947 1.974 1.966 1.973 1.964 0.010 0.009 0.011 0.009 0.011 0.233 0.235 0.224 22 11.136 0.093 0.403 1.975 1.977 1.981 1.975 1.977 0.006 0.007 0.004 0.005 0.006 0.250 0.242 0.234 23 11.136 0.331 0.241 1.949 1.974 1.966 1.974 1.962 0.010 0.009 0.011 0.008 0.011 0.230 0.234 0.225 24 11.155 0.426 0.216 1.969 1.987 1.969 1.982 1.967 0.009 0.003 0.003 0.006 0.011 0.214 0.170 0.224 37 11.191 0.283 0.287 1.977 1.979 1.969 1.976 1.974 0.004 0.004 0.006 0.005 0.006 0.236 0.242 0.242 38 11.183 0.367 0.220 1.973 1.978 1.972 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.234 0.224 0.229 39 11.186 0.346 0.240 1.976 1.979 1.972 1.977 1.976 0.005 0.005 0.008 0.006 0.006 0.222 0.225 0.243 40 11.185 0.369 0.219 1.972 1.978 1.973 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.234 0.225 0.230 41 11.190 0.361 0.225 1.976 1.977 1.974 1.979 1.973 0.005 0.005 0.007 0.005 0.006 0.232 0.227 0.236 42 11.177 0.367 0.218 1.974 1.979 1.973 1.979 1.974 0.006 0.005 0.008 0.005 0.007 0.231 0.223 0.230 43 11.193 0.375 0.217 1.974 1.978 1.974 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.231 0.223 0.236 44 11.188 0.376 0.213 1.975 1.980 1.974 1.979 1.971 0.006 0.005 0.008 0.006 0.007 0.231 0.228 0.229 45 11.189 0.375 0.216 1.974 1.978 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.231 0.222 0.234 46 11.189 0.380 0.215 1.978 1.978 1.972 1.977 1.973 0.006 0.006 0.009 0.007 0.006 0.235 0.220 0.226 47 11.199 0.385 0.211 1.973 1.980 1.974 1.978 1.976 0.006 0.005 0.008 0.006 0.007 0.224 0.229 0.238 48 11.178 0.340 0.242 1.977 1.977 1.972 1.980 1.975 0.006 0.006 0.008 0.006 0.005 0.239 0.226 0.222 61 11.172 0.333 0.236 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.229 0.233 62 11.158 0.320 0.241 1.976 1.979 1.973 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.228 0.225 0.232 63 11.166 0.328 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 0.233 64 11.172 0.331 0.237 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.230 0.234 65 11.171 0.332 0.236 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 66 11.176 0.329 0.239 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.006 0.231 0.233 0.233 67 11.173 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.228 68 11.171 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 0.231 69 11.170 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 0.228 0.227 70 11.174 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 0.231 71 11.177 0.338 0.235 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.006 0.005 0.006 0.233 0.232 0.229 72 11.172 0.343 0.230 1.976 1.980 1.973 1.979 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 0.233 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 0.321 0.244 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 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 0.231 91 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 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 1.975 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 0.201 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 2.141 0.479 0.033 0.173 0.279 0.154 0.123 0.061 0.143 0.153 0.128 0.111 0.142 0.160 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1583 MB siesta: ============================== Begin CG move = 104 ============================== outcoor: Atomic coordinates (fractional): 0.48568441 0.42088250 0.37771937 1 1 O 0.48240348 0.91999636 0.37387448 1 2 O 0.98467226 0.15528627 0.38176745 1 3 O 0.99407233 0.64962903 0.37552489 1 4 O 0.65240830 0.16923296 0.37574740 1 5 O 0.64196130 0.67681569 0.38217380 1 6 O 0.82832674 0.42442279 0.38022121 1 7 O 0.81993256 0.91185776 0.37632803 1 8 O 0.14662466 0.43138244 0.37655874 1 9 O 0.15063869 0.91203335 0.37620109 1 10 O 0.31445744 0.16986328 0.37592248 1 11 O 0.30762215 0.66162670 0.37748996 1 12 O 0.65242856 0.33781237 0.36807335 2 13 Zn 0.65066041 0.83647136 0.36575623 2 14 Zn 0.99430743 0.32065813 0.38444078 2 15 Zn 0.98512936 0.82796016 0.36670242 2 16 Zn 0.31805675 0.33744484 0.36740163 2 17 Zn 0.31807173 0.82982991 0.36691893 2 18 Zn 0.48330105 0.08836792 0.36562204 2 19 Zn 0.48492833 0.58753377 0.36776542 2 20 Zn 0.15110088 0.07919573 0.36742601 2 21 Zn -0.05961657 0.49264409 0.34766674 2 22 Zn 0.81763141 0.07973352 0.36779886 2 23 Zn 0.80744993 0.59778178 0.38843231 2 24 Zn 0.64665257 0.33505255 0.32450447 1 25 O 0.65287098 0.83071201 0.32290113 1 26 O 0.97965144 0.34386089 0.32382469 1 27 O 0.98466380 0.83641721 0.32360561 1 28 O 0.31783616 0.33737303 0.32380567 1 29 O 0.31468681 0.82978655 0.32302872 1 30 O 0.48359927 0.08337700 0.32192029 1 31 O 0.48164154 0.58778333 0.32388104 1 32 O 0.15006097 0.08872541 0.32338640 1 33 O 0.14248504 0.58206792 0.32788417 1 34 O 0.81883290 0.08804430 0.32355073 1 35 O 0.82363457 0.57996444 0.32001331 1 36 O 0.80534112 0.40803886 0.30703960 2 37 Zn 0.81735083 0.92139962 0.30971216 2 38 Zn 0.15211862 0.41292721 0.30917024 2 39 Zn 0.15163727 0.92151099 0.30981820 2 40 Zn 0.48387764 0.42078264 0.30977183 2 41 Zn 0.48371984 0.91316229 0.30972287 2 42 Zn 0.65066022 0.16981716 0.30936266 2 43 Zn 0.65116418 0.66352928 0.30910966 2 44 Zn 0.31785148 0.17075193 0.30925258 2 45 Zn 0.31207112 0.66370774 0.30921928 2 46 Zn 0.98414979 0.17231055 0.30967217 2 47 Zn 0.98416554 0.67674878 0.30772732 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 0.16074877 0.58551350 0.36754434 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: 105 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Dipole moment in unit cell = -0.0000 0.0000 -7.3384 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 -117982.8421 -117982.8411 -117982.9253 0.0003 -5.0815 Dipole moment in unit cell = -0.0000 0.0000 -7.3220 D Electric field for dipole correction = 0.000000 -0.000000 0.002024 Ry/Bohr/e siesta: E_KS(eV) = -117982.8422 siesta: Atomic forces (eV/Ang): 1 -0.031173 -0.065592 0.008553 2 -0.011058 -0.018254 0.017651 3 0.099569 0.051344 0.043357 4 -0.045561 -0.102738 -0.003768 5 0.003627 0.002211 0.047743 6 -0.050566 -0.039030 0.010188 7 -0.003696 0.078038 -0.032395 8 0.018959 -0.065647 0.024770 9 -0.101001 0.044941 -0.093071 10 -0.005864 0.008659 -0.001472 11 0.060349 0.079097 0.025110 12 -0.047819 -0.028985 -0.073490 13 0.012078 0.069450 -0.069019 14 -0.015056 0.008004 0.013721 15 0.019783 -0.130274 -0.044502 16 -0.015347 -0.015907 -0.057907 17 0.081984 0.191008 -0.005537 18 -0.039358 -0.000527 0.001655 19 0.066111 -0.050964 -0.010359 20 0.043290 0.023919 0.023352 21 -0.050649 -0.055201 0.030008 22 -0.111122 0.108075 0.074551 23 0.034685 -0.006658 -0.101705 24 0.019253 -0.125957 0.102131 25 -0.002705 0.013678 -0.024962 26 0.010189 -0.038902 -0.023139 27 0.011408 -0.067877 0.000193 28 -0.005209 0.059215 -0.057509 29 0.025895 -0.056403 -0.034059 30 0.000091 -0.012203 -0.009064 31 0.034503 0.013543 0.023528 32 0.060651 -0.031477 0.012667 33 -0.018344 -0.016180 0.019206 34 0.052284 -0.049609 -0.069658 35 -0.035662 -0.003167 0.014104 36 0.041066 -0.061037 -0.024812 37 -0.013492 0.016641 -0.001984 38 0.004346 -0.055430 -0.015835 39 -0.011235 -0.001472 0.049234 40 0.007798 -0.024849 -0.036627 41 -0.045050 0.013688 -0.000828 42 -0.024592 -0.006113 -0.015141 43 0.003057 -0.017733 -0.027484 44 0.030595 -0.008153 0.053924 45 -0.007831 0.028327 -0.031371 46 0.078735 0.007630 0.007439 47 -0.018413 -0.004868 -0.017163 48 0.037442 0.026851 -0.064503 49 -0.027400 -0.051946 -0.748948 50 0.031861 0.007126 0.335682 51 0.006748 0.151937 0.398887 52 -0.026778 0.000678 0.356071 53 0.031665 0.064950 0.419748 54 -0.006844 -0.051224 0.271451 55 0.056166 0.131870 0.565675 56 0.016069 -0.071429 0.517498 57 -0.009850 0.168747 0.621249 58 0.174240 0.009040 0.207420 59 -0.044609 0.114395 0.499607 60 -0.183952 -0.157128 0.744018 61 -0.025572 0.029015 0.104022 62 -0.098956 0.087942 0.107933 63 -0.007999 0.012068 0.168397 64 0.053112 0.057348 0.038095 65 0.039885 0.028406 0.113207 66 0.051563 0.042022 -0.110849 67 0.075739 -0.130841 -0.095458 68 0.021366 0.064251 -0.005354 69 0.015541 -0.140853 -0.129505 70 0.008743 0.122140 -0.103401 71 -0.113526 -0.139931 -0.218254 72 -0.026601 -0.000022 -0.001573 73 0.008969 0.007558 -0.053567 74 0.024681 -0.002691 0.010941 75 0.002742 0.007430 -0.060331 76 -0.006850 0.010668 -0.023520 77 -0.006821 0.006068 -0.057625 78 -0.012382 -0.000989 -0.001877 79 -0.010774 0.023887 0.015403 80 -0.007061 -0.020175 0.007160 81 0.002688 0.028246 0.035637 82 -0.000780 -0.019448 0.015969 83 0.006353 0.019960 0.009276 84 0.009140 -0.010223 -0.004932 85 -0.000029 0.017596 0.098369 86 0.002291 0.047270 0.067570 87 0.003400 0.027598 0.111571 88 0.006211 0.042636 0.086245 89 -0.005500 0.022731 0.110639 90 -0.011103 0.048571 0.102515 91 0.008906 -0.021989 -0.114077 92 0.003166 -0.009274 -0.102705 93 -0.009153 -0.025439 -0.118795 94 -0.007690 -0.012701 -0.102316 95 -0.000527 -0.021232 -0.107837 96 0.004074 -0.004520 -0.093967 97 -0.001214 0.025258 0.151534 98 -0.001437 0.018834 0.157616 99 -0.000258 0.027629 0.156362 100 -0.000008 0.019612 0.160779 101 0.001980 0.024471 0.151455 102 0.002910 0.017509 0.158477 103 0.003708 -0.015943 0.019829 104 0.003980 -0.019213 0.012572 105 -0.001194 -0.016427 0.013895 106 -0.001660 -0.019632 0.009025 107 -0.002311 -0.015011 0.018330 108 -0.001217 -0.018369 0.015852 109 0.000246 -0.171788 -0.166718 110 -0.000130 -0.168748 -0.170922 111 0.001743 -0.170306 -0.168035 112 0.001251 -0.167465 -0.172134 113 -0.003019 -0.170359 -0.168753 114 -0.001914 -0.167801 -0.172907 115 0.000015 0.067134 -0.205189 116 -0.001561 0.072404 -0.203834 117 -0.002138 0.066169 -0.201692 118 -0.001671 0.070857 -0.203010 119 0.001898 0.064392 -0.203966 120 0.001408 0.071624 -0.202377 121 -0.000186 0.068161 -0.341337 122 -0.000138 0.066105 -0.337976 123 0.000669 0.069242 -0.335215 124 0.000601 0.066867 -0.334468 125 -0.000541 0.067421 -0.348707 126 -0.000274 0.064933 -0.349124 127 -0.000062 -0.030167 -0.206929 128 0.000078 -0.030882 -0.209147 129 0.000133 -0.030930 -0.211821 130 -0.000023 -0.031256 -0.211386 131 -0.000072 -0.029028 -0.198570 132 -0.000131 -0.029123 -0.197592 133 0.021468 0.097543 0.092865 ---------------------------------------- Tot 0.182439 -0.063072 -0.862136 ---------------------------------------- Max 0.748948 Res 0.120318 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.191008 constrained Stress-tensor-Voigt (kbar): -18.25 -17.24 -8.34 -0.07 -0.53 -0.10 (Free)E + p*V (eV/cell) -117934.5851 Target enthalpy (eV/cell) -117982.9263 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 1.848 -0.027 1.631 1.893 1.672 -0.077 -0.139 -0.079 0.006 0.006 0.004 0.006 0.006 2 6.738 1.846 -0.025 1.648 1.880 1.649 -0.078 -0.133 -0.077 0.006 0.006 0.003 0.006 0.007 3 6.759 1.848 -0.029 1.652 1.914 1.633 -0.072 -0.134 -0.080 0.007 0.005 0.004 0.005 0.007 4 6.766 1.803 -0.018 1.709 1.814 1.718 -0.093 -0.099 -0.093 0.007 0.006 0.004 0.003 0.005 5 6.739 1.850 -0.027 1.655 1.898 1.625 -0.077 -0.137 -0.076 0.006 0.006 0.003 0.006 0.007 6 6.762 1.846 -0.029 1.652 1.881 1.670 -0.081 -0.127 -0.076 0.007 0.005 0.004 0.005 0.006 7 6.784 1.873 -0.046 1.700 1.808 1.723 -0.095 -0.110 -0.099 0.007 0.006 0.005 0.006 0.008 8 6.752 1.851 -0.029 1.664 1.899 1.633 -0.081 -0.139 -0.075 0.007 0.006 0.004 0.006 0.006 9 6.765 1.790 -0.011 1.714 1.834 1.688 -0.087 -0.100 -0.087 0.003 0.004 0.003 0.005 0.009 10 6.746 1.845 -0.025 1.676 1.885 1.627 -0.079 -0.136 -0.075 0.006 0.006 0.004 0.006 0.007 11 6.740 1.850 -0.027 1.656 1.903 1.620 -0.076 -0.138 -0.077 0.006 0.006 0.003 0.006 0.007 12 6.785 1.797 -0.013 1.681 1.841 1.716 -0.078 -0.100 -0.085 0.007 0.006 0.004 0.005 0.004 25 6.803 1.860 -0.043 1.754 1.750 1.752 -0.101 -0.108 -0.097 0.007 0.008 0.006 0.008 0.006 26 6.798 1.861 -0.042 1.746 1.752 1.755 -0.100 -0.107 -0.101 0.006 0.007 0.005 0.008 0.006 27 6.804 1.871 -0.048 1.721 1.812 1.735 -0.105 -0.117 -0.098 0.009 0.006 0.007 0.006 0.006 28 6.804 1.859 -0.041 1.747 1.755 1.758 -0.097 -0.108 -0.103 0.006 0.008 0.006 0.008 0.007 29 6.805 1.858 -0.041 1.753 1.759 1.749 -0.101 -0.108 -0.097 0.007 0.008 0.006 0.008 0.006 30 6.793 1.857 -0.038 1.741 1.757 1.748 -0.097 -0.107 -0.100 0.006 0.007 0.005 0.008 0.007 31 6.795 1.860 -0.040 1.748 1.750 1.749 -0.100 -0.107 -0.098 0.006 0.008 0.005 0.007 0.006 32 6.797 1.857 -0.039 1.752 1.763 1.736 -0.100 -0.108 -0.097 0.007 0.007 0.006 0.007 0.006 33 6.794 1.860 -0.041 1.747 1.757 1.740 -0.098 -0.108 -0.098 0.006 0.007 0.005 0.007 0.006 34 6.772 1.825 -0.027 1.773 1.707 1.761 -0.103 -0.086 -0.107 0.006 0.004 0.007 0.005 0.006 35 6.792 1.860 -0.041 1.745 1.756 1.742 -0.097 -0.108 -0.098 0.006 0.007 0.005 0.007 0.006 36 6.813 1.861 -0.046 1.736 1.826 1.727 -0.105 -0.116 -0.102 0.007 0.006 0.006 0.006 0.008 49 6.840 1.856 -0.046 1.781 1.759 1.774 -0.110 -0.102 -0.109 0.007 0.008 0.006 0.008 0.007 50 6.818 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 6.822 1.855 -0.042 1.768 1.750 1.770 -0.105 -0.103 -0.105 0.007 0.008 0.006 0.008 0.007 52 6.818 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 6.818 1.855 -0.042 1.765 1.754 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 54 6.819 1.855 -0.041 1.768 1.753 1.763 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.811 1.856 -0.041 1.755 1.757 1.761 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.815 1.855 -0.041 1.758 1.763 1.759 -0.102 -0.109 -0.102 0.007 0.008 0.006 0.008 0.007 57 6.810 1.855 -0.041 1.757 1.755 1.759 -0.101 -0.107 -0.101 0.006 0.007 0.006 0.008 0.007 58 6.825 1.856 -0.043 1.769 1.755 1.770 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.812 1.856 -0.041 1.757 1.758 1.760 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 60 6.811 1.855 -0.041 1.761 1.751 1.759 -0.102 -0.106 -0.101 0.007 0.008 0.006 0.007 0.007 73 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 74 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 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 6.830 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 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 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 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 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 1.747 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 1.748 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 1.766 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 -0.042 1.765 1.749 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 1.773 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 1.736 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 11.147 0.356 0.223 1.965 1.978 1.968 1.979 1.959 0.009 0.007 0.009 0.007 0.009 0.228 0.226 0.222 14 11.135 0.315 0.251 1.960 1.971 1.962 1.971 1.956 0.010 0.009 0.011 0.010 0.010 0.228 0.240 0.233 15 11.161 0.414 0.225 1.967 1.982 1.967 1.989 1.964 0.011 0.006 0.003 0.003 0.010 0.234 0.179 0.206 16 11.128 0.322 0.244 1.954 1.979 1.966 1.975 1.967 0.010 0.007 0.010 0.008 0.010 0.216 0.229 0.230 17 11.134 0.331 0.241 1.963 1.976 1.967 1.979 1.959 0.010 0.008 0.010 0.007 0.010 0.224 0.228 0.223 18 11.114 0.306 0.256 1.952 1.977 1.964 1.975 1.960 0.011 0.008 0.010 0.008 0.011 0.220 0.229 0.227 19 11.133 0.325 0.246 1.952 1.975 1.960 1.973 1.956 0.011 0.009 0.011 0.009 0.011 0.230 0.234 0.230 20 11.132 0.317 0.247 1.971 1.975 1.972 1.977 1.952 0.009 0.007 0.010 0.007 0.010 0.224 0.232 0.222 21 11.137 0.328 0.244 1.947 1.974 1.966 1.973 1.964 0.010 0.009 0.011 0.009 0.011 0.233 0.235 0.224 22 11.136 0.093 0.403 1.975 1.977 1.981 1.975 1.977 0.006 0.007 0.004 0.005 0.006 0.250 0.242 0.234 23 11.136 0.331 0.241 1.949 1.974 1.966 1.974 1.962 0.010 0.009 0.011 0.008 0.011 0.230 0.234 0.225 24 11.155 0.427 0.216 1.969 1.987 1.969 1.982 1.967 0.009 0.003 0.003 0.006 0.011 0.214 0.170 0.224 37 11.191 0.283 0.287 1.977 1.979 1.969 1.976 1.974 0.004 0.004 0.006 0.005 0.006 0.236 0.242 0.242 38 11.183 0.367 0.220 1.973 1.978 1.972 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.234 0.224 0.229 39 11.186 0.346 0.240 1.976 1.979 1.972 1.977 1.976 0.005 0.005 0.008 0.006 0.006 0.222 0.225 0.243 40 11.185 0.369 0.219 1.972 1.978 1.973 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.234 0.225 0.230 41 11.189 0.361 0.225 1.976 1.977 1.974 1.979 1.973 0.005 0.005 0.007 0.005 0.006 0.232 0.227 0.236 42 11.177 0.367 0.218 1.974 1.979 1.973 1.979 1.974 0.006 0.005 0.008 0.005 0.007 0.231 0.223 0.230 43 11.193 0.376 0.217 1.974 1.978 1.974 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.231 0.223 0.236 44 11.188 0.376 0.213 1.975 1.980 1.974 1.979 1.971 0.006 0.005 0.008 0.006 0.007 0.231 0.228 0.229 45 11.189 0.375 0.216 1.974 1.978 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.231 0.222 0.234 46 11.189 0.380 0.215 1.978 1.978 1.972 1.977 1.973 0.006 0.006 0.009 0.007 0.006 0.235 0.220 0.226 47 11.200 0.385 0.211 1.973 1.980 1.974 1.978 1.976 0.006 0.005 0.008 0.006 0.007 0.224 0.229 0.238 48 11.178 0.339 0.242 1.977 1.977 1.972 1.980 1.975 0.006 0.006 0.008 0.006 0.005 0.239 0.226 0.222 61 11.172 0.333 0.236 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.229 0.233 62 11.158 0.320 0.241 1.976 1.979 1.973 1.980 1.976 0.005 0.005 0.007 0.005 0.005 0.228 0.225 0.232 63 11.166 0.328 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 0.233 64 11.172 0.331 0.237 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.230 0.234 65 11.171 0.332 0.236 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 66 11.176 0.329 0.239 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.006 0.231 0.233 0.233 67 11.173 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.228 68 11.171 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 0.231 69 11.170 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 0.228 0.227 70 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 0.230 0.229 0.231 71 11.178 0.338 0.235 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.006 0.005 0.006 0.233 0.232 0.229 72 11.172 0.343 0.230 1.976 1.980 1.973 1.979 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 0.233 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 0.321 0.244 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 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 0.231 91 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 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 1.975 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 0.201 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 2.141 0.479 0.033 0.173 0.279 0.154 0.123 0.061 0.143 0.153 0.128 0.111 0.142 0.160 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 37. Mean atomic displacement = 0.0142 * Maximum dynamic memory allocated = 1583 MB siesta: ============================== Begin CG move = 105 ============================== outcoor: Atomic coordinates (fractional): 0.48541659 0.42053153 0.37779454 1 1 O 0.48235369 0.92015444 0.37391599 1 2 O 0.98552860 0.15518411 0.38189382 1 3 O 0.99361335 0.64876098 0.37507752 1 4 O 0.65158551 0.16929246 0.37595258 1 5 O 0.64233138 0.67598953 0.38214520 1 6 O 0.82885944 0.42539697 0.38029970 1 7 O 0.81998992 0.91097638 0.37654228 1 8 O 0.14562103 0.43147132 0.37602400 1 9 O 0.15090183 0.91217661 0.37613242 1 10 O 0.31499709 0.17039998 0.37589544 1 11 O 0.30747612 0.66107252 0.37719455 1 12 O 0.65256483 0.33846722 0.36796297 2 13 Zn 0.65038585 0.83620251 0.36571994 2 14 Zn 0.99457722 0.31959326 0.38417542 2 15 Zn 0.98512081 0.82807982 0.36642619 2 16 Zn 0.31879015 0.33879806 0.36729814 2 17 Zn 0.31795737 0.82966182 0.36694817 2 18 Zn 0.48355672 0.08799263 0.36561590 2 19 Zn 0.48564682 0.58775742 0.36790168 2 20 Zn 0.15053520 0.07879679 0.36743196 2 21 Zn -0.06097421 0.49363467 0.34796379 2 22 Zn 0.81762991 0.07966100 0.36767063 2 23 Zn 0.80796557 0.59713475 0.38915628 2 24 Zn 0.64644515 0.33510809 0.32457625 1 25 O 0.65301990 0.83082089 0.32283506 1 26 O 0.97912846 0.34298325 0.32406196 1 27 O 0.98466074 0.83718064 0.32337035 1 28 O 0.31757971 0.33695061 0.32360744 1 29 O 0.31485682 0.83000752 0.32303166 1 30 O 0.48405742 0.08369410 0.32198824 1 31 O 0.48234731 0.58773500 0.32389201 1 32 O 0.14976663 0.08871360 0.32335451 1 33 O 0.14363330 0.58203790 0.32761236 1 34 O 0.81826046 0.08816668 0.32374932 1 35 O 0.82410781 0.57927861 0.31991772 1 36 O 0.80534718 0.40812012 0.30707169 2 37 Zn 0.81730163 0.92127293 0.30967625 2 38 Zn 0.15131705 0.41276513 0.30921921 2 39 Zn 0.15179309 0.92140480 0.30970949 2 40 Zn 0.48346555 0.42092248 0.30976196 2 41 Zn 0.48362187 0.91337699 0.30965455 2 42 Zn 0.65064762 0.16971485 0.30937753 2 43 Zn 0.65149452 0.66353923 0.30926463 2 44 Zn 0.31791293 0.17094192 0.30916285 2 45 Zn 0.31395641 0.66385338 0.30920910 2 46 Zn 0.98369178 0.17228904 0.30964525 2 47 Zn 0.98430749 0.67723299 0.30767205 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 0.16137200 0.58618962 0.36733561 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: 106 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = -0.0000 0.0000 -6.8669 D Electric field for dipole correction = 0.000000 -0.000000 0.001898 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117982.8858 -117982.8471 -117982.9312 0.1604 -5.0857 Dipole moment in unit cell = -0.0000 0.0000 -22.1471 D Electric field for dipole correction = 0.000000 -0.000000 0.006121 Ry/Bohr/e siesta: 2 -118009.4221 -117981.2365 -117981.3312 1.8292 -2.7838 Dipole moment in unit cell = -0.0000 0.0000 -7.1589 D Electric field for dipole correction = 0.000000 -0.000000 0.001979 Ry/Bohr/e siesta: 3 -117982.8560 -117982.8357 -117982.9056 0.0576 -5.0682 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: 4 -117982.8550 -117982.8309 -117982.9195 0.0560 -5.0625 Dipole moment in unit cell = -0.0000 0.0000 -7.2645 D Electric field for dipole correction = 0.000000 -0.000000 0.002008 Ry/Bohr/e siesta: 5 -117982.8552 -117982.8285 -117982.9141 0.0535 -5.0633 Dipole moment in unit cell = -0.0000 0.0000 -7.2158 D Electric field for dipole correction = 0.000000 -0.000000 0.001994 Ry/Bohr/e siesta: 6 -117982.8534 -117982.8280 -117982.9123 0.0493 -5.0728 Dipole moment in unit cell = -0.0000 0.0000 -7.1841 D Electric field for dipole correction = 0.000000 -0.000000 0.001986 Ry/Bohr/e siesta: 7 -117982.8524 -117982.8258 -117982.9105 0.0407 -5.0839 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: 8 -117982.8538 -117982.8184 -117982.9034 0.0304 -5.0816 Dipole moment in unit cell = -0.0000 0.0000 -7.2957 D Electric field for dipole correction = 0.000000 -0.000000 0.002017 Ry/Bohr/e siesta: 9 -117982.8518 -117982.8188 -117982.9008 0.0246 -5.0792 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: 10 -117982.8523 -117982.8160 -117982.8994 0.0158 -5.0832 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: 11 -117982.8506 -117982.8171 -117982.9010 0.0083 -5.0815 Dipole moment in unit cell = -0.0000 0.0000 -7.3238 D Electric field for dipole correction = 0.000000 -0.000000 0.002024 Ry/Bohr/e siesta: 12 -117982.8497 -117982.8180 -117982.9027 0.0094 -5.0751 Dipole moment in unit cell = -0.0000 0.0000 -7.3144 D Electric field for dipole correction = 0.000000 -0.000000 0.002022 Ry/Bohr/e siesta: 13 -117982.8494 -117982.8197 -117982.9045 0.0031 -5.0752 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: 14 -117982.8490 -117982.8225 -117982.9074 0.0055 -5.0750 Dipole moment in unit cell = -0.0000 0.0000 -7.2925 D Electric field for dipole correction = 0.000000 -0.000000 0.002016 Ry/Bohr/e siesta: 15 -117982.8494 -117982.8282 -117982.9132 0.0036 -5.0754 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: 16 -117982.8493 -117982.8292 -117982.9136 0.0038 -5.0756 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: 17 -117982.8492 -117982.8330 -117982.9176 0.0024 -5.0766 Dipole moment in unit cell = -0.0000 0.0000 -7.2729 D Electric field for dipole correction = 0.000000 -0.000000 0.002010 Ry/Bohr/e siesta: 18 -117982.8493 -117982.8339 -117982.9185 0.0020 -5.0765 Dipole moment in unit cell = -0.0000 0.0000 -7.2747 D Electric field for dipole correction = 0.000000 -0.000000 0.002011 Ry/Bohr/e siesta: 19 -117982.8491 -117982.8357 -117982.9203 0.0019 -5.0760 Dipole moment in unit cell = -0.0000 0.0000 -7.2751 D Electric field for dipole correction = 0.000000 -0.000000 0.002011 Ry/Bohr/e siesta: 20 -117982.8491 -117982.8396 -117982.9242 0.0009 -5.0748 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: 21 -117982.8490 -117982.8400 -117982.9247 0.0006 -5.0746 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: 22 -117982.8490 -117982.8437 -117982.9284 0.0007 -5.0748 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: 23 -117982.8490 -117982.8437 -117982.9284 0.0003 -5.0748 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: E_KS(eV) = -117982.8441 siesta: Atomic forces (eV/Ang): 1 0.077772 0.083486 0.029098 2 -0.020339 -0.119395 0.019564 3 -0.082626 -0.140644 0.032187 4 -0.017094 0.008196 0.034597 5 0.165907 0.056084 -0.001510 6 0.076783 0.024751 0.052635 7 -0.079722 -0.112499 0.038583 8 -0.006688 0.061580 -0.033807 9 -0.055006 0.071644 -0.020666 10 -0.076354 -0.100008 0.018252 11 -0.053281 0.069933 -0.035767 12 0.169481 0.136925 0.024893 13 0.020584 -0.129099 0.001948 14 0.051596 0.016425 0.056610 15 -0.007589 0.229343 0.030910 16 0.004378 -0.043525 -0.123511 17 -0.117940 -0.174904 -0.020795 18 0.021639 0.043519 -0.007022 19 -0.017962 0.085002 -0.003530 20 -0.061435 -0.124233 -0.054432 21 0.178566 0.126103 -0.003181 22 -0.025575 0.076309 0.053062 23 0.015247 -0.031910 0.043747 24 -0.091174 0.078596 -0.107265 25 -0.004604 0.025758 -0.068348 26 -0.022550 -0.038649 0.002512 27 -0.011254 0.019246 -0.037259 28 -0.004264 -0.009239 0.006207 29 0.042520 0.012229 0.022501 30 0.010445 -0.021714 -0.009588 31 -0.042286 -0.023435 -0.011768 32 0.082613 -0.061169 0.065757 33 0.012763 -0.022831 0.011101 34 0.007924 0.014639 -0.036384 35 0.017293 -0.053483 -0.045008 36 0.023910 0.072247 -0.059031 37 0.024564 -0.035599 -0.004350 38 -0.018688 0.035218 -0.020540 39 0.008943 0.022505 0.066402 40 0.041399 0.029551 -0.005333 41 0.014155 -0.027433 -0.003070 42 -0.005383 -0.003336 0.024672 43 0.012398 0.047096 -0.047218 44 0.053682 -0.016009 -0.037775 45 -0.020883 -0.065008 0.025379 46 0.091004 0.010062 -0.001010 47 0.030525 -0.016500 0.000111 48 0.047887 -0.034493 -0.014964 49 -0.029703 -0.064850 -0.738038 50 0.029730 0.018997 0.326838 51 -0.003180 0.140164 0.397886 52 -0.020801 0.003263 0.319273 53 0.034248 0.062560 0.415840 54 -0.008830 -0.042170 0.258861 55 0.058288 0.127679 0.576858 56 0.016332 -0.068056 0.538846 57 -0.018391 0.159458 0.619031 58 0.170372 0.017924 0.177065 59 -0.039967 0.102477 0.480054 60 -0.165987 -0.146366 0.725604 61 -0.025268 0.028724 0.094829 62 -0.103646 0.089177 0.116851 63 -0.006463 0.014433 0.159647 64 0.060053 0.062746 0.037423 65 0.037341 0.030291 0.110827 66 0.053775 0.037795 -0.091372 67 0.067825 -0.119843 -0.089962 68 0.019874 0.052910 -0.011360 69 0.018656 -0.130983 -0.128071 70 0.006981 0.114973 -0.106974 71 -0.109437 -0.132355 -0.215008 72 -0.023889 -0.015484 -0.000269 73 0.008757 0.007541 -0.052343 74 0.025569 -0.002948 0.006295 75 0.002389 0.007108 -0.057441 76 -0.007318 0.009817 -0.028014 77 -0.006346 0.005888 -0.054909 78 -0.011920 0.000292 -0.004940 79 -0.010026 0.021911 0.014719 80 -0.006946 -0.018094 0.007821 81 0.002216 0.026168 0.032638 82 -0.000238 -0.017638 0.016147 83 0.005541 0.018175 0.008944 84 0.008334 -0.007683 -0.005479 85 -0.000515 0.019667 0.097624 86 0.001596 0.045517 0.068751 87 0.003281 0.029100 0.109972 88 0.006672 0.040760 0.087530 89 -0.004912 0.024068 0.109628 90 -0.010885 0.046847 0.105379 91 0.008122 -0.021514 -0.112448 92 0.003006 -0.010118 -0.103703 93 -0.008483 -0.024341 -0.117442 94 -0.007998 -0.013339 -0.102729 95 -0.000352 -0.019917 -0.107265 96 0.004550 -0.005657 -0.095089 97 -0.001251 0.024885 0.152160 98 -0.001520 0.019190 0.157566 99 -0.000058 0.027136 0.156563 100 0.000192 0.019949 0.160524 101 0.001840 0.024160 0.151820 102 0.002798 0.017829 0.158080 103 0.003628 -0.015890 0.019388 104 0.004048 -0.019086 0.012823 105 -0.001296 -0.016446 0.013623 106 -0.001823 -0.019425 0.009506 107 -0.002174 -0.014915 0.018159 108 -0.001129 -0.018272 0.016426 109 0.000351 -0.171875 -0.167005 110 0.000017 -0.168916 -0.170585 111 0.001606 -0.170355 -0.168321 112 0.001191 -0.167636 -0.171947 113 -0.002967 -0.170466 -0.168872 114 -0.001980 -0.168042 -0.172522 115 -0.000082 0.067420 -0.205021 116 -0.001645 0.072231 -0.203966 117 -0.002064 0.066522 -0.201643 118 -0.001594 0.070633 -0.203053 119 0.001922 0.064754 -0.204006 120 0.001431 0.071468 -0.202573 121 -0.000238 0.067865 -0.342372 122 -0.000186 0.066030 -0.339110 123 0.000655 0.068959 -0.336292 124 0.000612 0.066785 -0.335615 125 -0.000499 0.067152 -0.349738 126 -0.000249 0.064836 -0.350232 127 -0.000065 -0.030018 -0.205485 128 0.000075 -0.030679 -0.207689 129 0.000131 -0.030786 -0.210388 130 -0.000020 -0.031059 -0.209938 131 -0.000067 -0.028874 -0.197124 132 -0.000130 -0.028923 -0.196129 133 -0.252155 -0.179558 -0.067917 ---------------------------------------- Tot 0.230589 0.022989 -0.914985 ---------------------------------------- Max 0.738038 Res 0.122152 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.252155 constrained Stress-tensor-Voigt (kbar): -18.22 -17.25 -8.42 -0.16 -0.59 -0.07 (Free)E + p*V (eV/cell) -117934.5237 Target enthalpy (eV/cell) -117982.9289 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 1.848 -0.027 1.632 1.897 1.671 -0.077 -0.140 -0.078 0.007 0.006 0.004 0.006 0.006 2 6.739 1.846 -0.026 1.647 1.882 1.649 -0.077 -0.134 -0.077 0.006 0.006 0.003 0.006 0.007 3 6.761 1.848 -0.029 1.652 1.913 1.635 -0.071 -0.133 -0.081 0.007 0.005 0.004 0.005 0.007 4 6.769 1.805 -0.019 1.713 1.810 1.722 -0.094 -0.099 -0.094 0.007 0.006 0.004 0.003 0.005 5 6.734 1.851 -0.027 1.655 1.892 1.624 -0.077 -0.136 -0.075 0.006 0.006 0.003 0.006 0.006 6 6.763 1.845 -0.029 1.656 1.878 1.672 -0.082 -0.127 -0.077 0.007 0.005 0.004 0.005 0.006 7 6.787 1.874 -0.047 1.702 1.805 1.728 -0.096 -0.110 -0.100 0.007 0.006 0.005 0.006 0.008 8 6.750 1.852 -0.029 1.665 1.895 1.632 -0.081 -0.138 -0.074 0.007 0.006 0.004 0.006 0.006 9 6.764 1.790 -0.011 1.713 1.836 1.688 -0.087 -0.100 -0.088 0.003 0.004 0.003 0.005 0.009 10 6.748 1.845 -0.025 1.676 1.886 1.628 -0.079 -0.136 -0.076 0.006 0.006 0.004 0.006 0.007 11 6.732 1.851 -0.026 1.655 1.895 1.618 -0.076 -0.137 -0.076 0.006 0.006 0.003 0.006 0.006 12 6.793 1.798 -0.014 1.686 1.842 1.723 -0.080 -0.100 -0.087 0.007 0.006 0.004 0.005 0.004 25 6.803 1.860 -0.042 1.756 1.748 1.753 -0.101 -0.107 -0.097 0.007 0.008 0.006 0.008 0.006 26 6.799 1.861 -0.042 1.745 1.753 1.756 -0.100 -0.107 -0.101 0.006 0.007 0.005 0.008 0.007 27 6.801 1.872 -0.048 1.719 1.810 1.734 -0.104 -0.116 -0.098 0.009 0.006 0.007 0.006 0.006 28 6.807 1.859 -0.042 1.748 1.758 1.759 -0.097 -0.109 -0.103 0.006 0.008 0.006 0.008 0.007 29 6.805 1.858 -0.041 1.752 1.760 1.750 -0.101 -0.109 -0.097 0.007 0.008 0.006 0.008 0.006 30 6.792 1.857 -0.038 1.741 1.756 1.748 -0.097 -0.107 -0.100 0.006 0.007 0.005 0.008 0.007 31 6.794 1.860 -0.040 1.750 1.747 1.750 -0.100 -0.107 -0.098 0.006 0.008 0.005 0.007 0.006 32 6.799 1.857 -0.040 1.751 1.765 1.737 -0.100 -0.108 -0.097 0.007 0.007 0.006 0.007 0.006 33 6.792 1.860 -0.040 1.748 1.755 1.739 -0.098 -0.107 -0.097 0.006 0.007 0.005 0.007 0.006 34 6.770 1.825 -0.026 1.771 1.706 1.760 -0.102 -0.085 -0.107 0.006 0.004 0.007 0.005 0.006 35 6.793 1.860 -0.041 1.747 1.753 1.744 -0.098 -0.107 -0.098 0.006 0.007 0.005 0.007 0.006 36 6.814 1.860 -0.046 1.736 1.826 1.729 -0.105 -0.116 -0.103 0.007 0.006 0.006 0.006 0.008 49 6.839 1.856 -0.046 1.781 1.759 1.774 -0.110 -0.102 -0.109 0.007 0.008 0.006 0.008 0.007 50 6.819 1.855 -0.042 1.768 1.752 1.764 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.821 1.855 -0.042 1.768 1.750 1.770 -0.105 -0.103 -0.105 0.007 0.008 0.006 0.008 0.007 52 6.818 1.855 -0.042 1.768 1.752 1.763 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.818 1.855 -0.042 1.765 1.754 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 54 6.819 1.855 -0.042 1.768 1.753 1.763 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.811 1.856 -0.041 1.755 1.757 1.760 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.814 1.855 -0.041 1.757 1.763 1.759 -0.102 -0.109 -0.101 0.007 0.008 0.006 0.008 0.007 57 6.810 1.855 -0.041 1.757 1.755 1.759 -0.101 -0.107 -0.101 0.006 0.007 0.006 0.008 0.007 58 6.825 1.856 -0.043 1.769 1.755 1.770 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 59 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 60 6.811 1.855 -0.041 1.761 1.752 1.760 -0.102 -0.106 -0.101 0.007 0.008 0.006 0.007 0.007 73 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 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 1.765 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 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 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 -0.042 1.766 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 1.748 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 1.768 -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 1.748 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 1.766 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 -0.042 1.765 1.749 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 1.773 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 1.736 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 0.358 0.221 1.966 1.978 1.968 1.979 1.960 0.009 0.007 0.009 0.007 0.009 0.228 0.226 0.222 14 11.138 0.318 0.249 1.960 1.971 1.962 1.971 1.956 0.010 0.009 0.011 0.010 0.010 0.228 0.240 0.233 15 11.161 0.414 0.226 1.967 1.982 1.967 1.989 1.963 0.011 0.006 0.003 0.003 0.009 0.234 0.180 0.205 16 11.132 0.325 0.243 1.955 1.979 1.966 1.975 1.967 0.010 0.007 0.010 0.008 0.010 0.216 0.229 0.231 17 11.135 0.331 0.241 1.963 1.976 1.967 1.978 1.959 0.010 0.008 0.010 0.007 0.010 0.224 0.228 0.223 18 11.114 0.307 0.255 1.952 1.977 1.964 1.976 1.961 0.011 0.008 0.010 0.008 0.010 0.219 0.229 0.227 19 11.131 0.323 0.247 1.951 1.974 1.959 1.972 1.956 0.011 0.009 0.012 0.010 0.012 0.230 0.234 0.231 20 11.132 0.317 0.247 1.971 1.976 1.972 1.977 1.952 0.009 0.007 0.010 0.007 0.010 0.224 0.232 0.222 21 11.137 0.328 0.243 1.947 1.974 1.966 1.973 1.964 0.010 0.009 0.011 0.008 0.011 0.233 0.235 0.224 22 11.133 0.097 0.398 1.975 1.977 1.981 1.975 1.977 0.006 0.007 0.004 0.005 0.006 0.250 0.241 0.233 23 11.141 0.336 0.238 1.951 1.974 1.967 1.974 1.963 0.010 0.009 0.011 0.008 0.011 0.230 0.234 0.225 24 11.151 0.427 0.213 1.970 1.986 1.970 1.981 1.968 0.009 0.004 0.002 0.006 0.011 0.213 0.167 0.224 37 11.190 0.283 0.287 1.977 1.979 1.969 1.976 1.974 0.004 0.004 0.006 0.005 0.005 0.236 0.242 0.242 38 11.182 0.365 0.221 1.973 1.978 1.972 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.233 0.225 0.229 39 11.185 0.347 0.239 1.976 1.979 1.972 1.977 1.976 0.005 0.005 0.008 0.006 0.006 0.223 0.225 0.243 40 11.183 0.366 0.220 1.972 1.978 1.972 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.234 0.225 0.230 41 11.189 0.361 0.225 1.976 1.977 1.974 1.979 1.973 0.006 0.005 0.007 0.005 0.006 0.232 0.227 0.236 42 11.178 0.367 0.218 1.974 1.979 1.973 1.979 1.974 0.006 0.005 0.008 0.005 0.007 0.231 0.223 0.230 43 11.192 0.374 0.218 1.974 1.978 1.974 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.231 0.223 0.236 44 11.188 0.377 0.213 1.975 1.980 1.974 1.979 1.971 0.006 0.005 0.008 0.006 0.007 0.231 0.227 0.229 45 11.188 0.374 0.216 1.974 1.978 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.232 0.222 0.234 46 11.187 0.378 0.217 1.978 1.978 1.972 1.977 1.973 0.006 0.006 0.009 0.007 0.006 0.235 0.220 0.227 47 11.200 0.385 0.212 1.973 1.980 1.974 1.978 1.976 0.006 0.005 0.008 0.006 0.006 0.225 0.229 0.238 48 11.177 0.340 0.241 1.977 1.977 1.972 1.980 1.975 0.006 0.006 0.008 0.006 0.005 0.238 0.226 0.222 61 11.172 0.333 0.236 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.229 0.233 62 11.158 0.320 0.241 1.976 1.979 1.973 1.980 1.975 0.005 0.005 0.007 0.005 0.005 0.228 0.225 0.232 63 11.166 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 64 11.172 0.331 0.237 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.230 0.234 65 11.170 0.331 0.236 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 66 11.175 0.329 0.239 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.232 0.233 67 11.173 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.228 68 11.171 0.342 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 69 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 0.228 0.227 70 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 0.230 0.229 0.230 71 11.177 0.338 0.235 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.006 0.005 0.006 0.233 0.232 0.229 72 11.172 0.343 0.230 1.976 1.980 1.973 1.979 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 0.233 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 0.321 0.244 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 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 0.231 91 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 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 1.975 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 0.201 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 2.134 0.475 0.034 0.172 0.280 0.153 0.123 0.061 0.142 0.153 0.128 0.111 0.143 0.161 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1586 MB siesta: ============================== Begin CG move = 106 ============================== outcoor: Atomic coordinates (fractional): 0.48551362 0.42065868 0.37776731 1 1 O 0.48237173 0.92009717 0.37390095 1 2 O 0.98521837 0.15522112 0.38184804 1 3 O 0.99377963 0.64907546 0.37523960 1 4 O 0.65188359 0.16927091 0.37587824 1 5 O 0.64219731 0.67628883 0.38215556 1 6 O 0.82866645 0.42504404 0.38027126 1 7 O 0.81996914 0.91129568 0.37646466 1 8 O 0.14598462 0.43143912 0.37621772 1 9 O 0.15080650 0.91212471 0.37615730 1 10 O 0.31480158 0.17020555 0.37590524 1 11 O 0.30752902 0.66127329 0.37730157 1 12 O 0.65251546 0.33822998 0.36800296 2 13 Zn 0.65048532 0.83629991 0.36573309 2 14 Zn 0.99447948 0.31997904 0.38427155 2 15 Zn 0.98512390 0.82803647 0.36652626 2 16 Zn 0.31852445 0.33830782 0.36733563 2 17 Zn 0.31799880 0.82972272 0.36693758 2 18 Zn 0.48346410 0.08812859 0.36561813 2 19 Zn 0.48538652 0.58767640 0.36785232 2 20 Zn 0.15074013 0.07894132 0.36742981 2 21 Zn -0.06048236 0.49327580 0.34785618 2 22 Zn 0.81763046 0.07968727 0.36771709 2 23 Zn 0.80777876 0.59736915 0.38889400 2 24 Zn 0.64652029 0.33508797 0.32455025 1 25 O 0.65296595 0.83078144 0.32285900 1 26 O 0.97931792 0.34330120 0.32397600 1 27 O 0.98466185 0.83690407 0.32345558 1 28 O 0.31767262 0.33710365 0.32367925 1 29 O 0.31479523 0.82992747 0.32303060 1 30 O 0.48389144 0.08357922 0.32196362 1 31 O 0.48209162 0.58775251 0.32388803 1 32 O 0.14987326 0.08871788 0.32336606 1 33 O 0.14321731 0.58204877 0.32771083 1 34 O 0.81846784 0.08812234 0.32367738 1 35 O 0.82393636 0.57952707 0.31995235 1 36 O 0.80534498 0.40809068 0.30706006 2 37 Zn 0.81731945 0.92131882 0.30968926 2 38 Zn 0.15160744 0.41282385 0.30920147 2 39 Zn 0.15173664 0.92144327 0.30974888 2 40 Zn 0.48361484 0.42087182 0.30976553 2 41 Zn 0.48365736 0.91329921 0.30967930 2 42 Zn 0.65065218 0.16975192 0.30937214 2 43 Zn 0.65137484 0.66353562 0.30920849 2 44 Zn 0.31789067 0.17087309 0.30919536 2 45 Zn 0.31327341 0.66380062 0.30921279 2 46 Zn 0.98385770 0.17229683 0.30965500 2 47 Zn 0.98425606 0.67705757 0.30769207 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 0.16114622 0.58594468 0.36741123 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: 107 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = -0.0000 0.0000 -7.4093 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 -117982.8596 -117982.8458 -117982.9305 0.0347 -5.0720 Dipole moment in unit cell = -0.0000 0.0000 -4.5600 D Electric field for dipole correction = 0.000000 -0.000000 0.001260 Ry/Bohr/e siesta: 2 -117984.6393 -117982.8065 -117982.8874 0.1454 -4.9521 Dipole moment in unit cell = -0.0000 0.0000 -7.3267 D Electric field for dipole correction = 0.000000 -0.000000 0.002025 Ry/Bohr/e siesta: 3 -117982.8543 -117982.8469 -117982.8923 0.0251 -5.0793 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: 4 -117982.8540 -117982.8471 -117982.9313 0.0246 -5.0800 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 -117982.8540 -117982.8474 -117982.9320 0.0230 -5.0786 Dipole moment in unit cell = -0.0000 0.0000 -7.2822 D Electric field for dipole correction = 0.000000 -0.000000 0.002013 Ry/Bohr/e siesta: 6 -117982.8531 -117982.8486 -117982.9329 0.0184 -5.0785 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: 7 -117982.8533 -117982.8507 -117982.9362 0.0104 -5.0725 Dipole moment in unit cell = -0.0000 0.0000 -7.2972 D Electric field for dipole correction = 0.000000 -0.000000 0.002017 Ry/Bohr/e siesta: 8 -117982.8533 -117982.8509 -117982.9362 0.0069 -5.0728 Dipole moment in unit cell = -0.0000 0.0000 -7.2839 D Electric field for dipole correction = 0.000000 -0.000000 0.002013 Ry/Bohr/e siesta: 9 -117982.8537 -117982.8515 -117982.9367 0.0064 -5.0758 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: 10 -117982.8536 -117982.8521 -117982.9369 0.0044 -5.0779 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: 11 -117982.8539 -117982.8520 -117982.9368 0.0017 -5.0770 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: 12 -117982.8537 -117982.8523 -117982.9365 0.0024 -5.0771 Dipole moment in unit cell = -0.0000 0.0000 -7.2930 D Electric field for dipole correction = 0.000000 -0.000000 0.002016 Ry/Bohr/e siesta: 13 -117982.8537 -117982.8524 -117982.9367 0.0028 -5.0769 Dipole moment in unit cell = -0.0000 0.0000 -7.3010 D Electric field for dipole correction = 0.000000 -0.000000 0.002018 Ry/Bohr/e siesta: 14 -117982.8534 -117982.8526 -117982.9370 0.0008 -5.0765 Dipole moment in unit cell = -0.0000 0.0000 -7.3003 D Electric field for dipole correction = 0.000000 -0.000000 0.002018 Ry/Bohr/e siesta: 15 -117982.8533 -117982.8527 -117982.9372 0.0009 -5.0767 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: 16 -117982.8533 -117982.8528 -117982.9374 0.0006 -5.0775 Dipole moment in unit cell = -0.0000 0.0000 -7.3001 D Electric field for dipole correction = 0.000000 -0.000000 0.002018 Ry/Bohr/e siesta: 17 -117982.8533 -117982.8528 -117982.9374 0.0006 -5.0775 Dipole moment in unit cell = -0.0000 0.0000 -7.3003 D Electric field for dipole correction = 0.000000 -0.000000 0.002018 Ry/Bohr/e siesta: 18 -117982.8533 -117982.8529 -117982.9375 0.0002 -5.0776 Dipole moment in unit cell = -0.0000 0.0000 -7.3003 D Electric field for dipole correction = 0.000000 -0.000000 0.002018 Ry/Bohr/e siesta: E_KS(eV) = -117982.8529 siesta: Atomic forces (eV/Ang): 1 0.037042 0.029794 0.020166 2 -0.017765 -0.082243 0.018630 3 -0.018352 -0.069891 0.034792 4 -0.024994 -0.032284 0.023559 5 0.108153 0.037439 0.015151 6 0.030406 0.001873 0.038798 7 -0.051588 -0.045194 0.012007 8 0.003181 0.017325 -0.014990 9 -0.071289 0.062085 -0.048886 10 -0.051106 -0.060731 0.010824 11 -0.013356 0.073849 -0.015032 12 0.088613 0.076419 -0.009201 13 0.019126 -0.052879 -0.025409 14 0.030020 0.015076 0.043348 15 -0.002059 0.083168 0.006136 16 -0.006873 -0.033858 -0.111017 17 -0.046080 -0.053535 -0.012748 18 0.001464 0.027314 -0.004627 19 0.012837 0.036158 -0.003370 20 -0.021877 -0.068295 -0.026172 21 0.094999 0.064318 0.010107 22 -0.043154 0.096159 0.053881 23 0.022766 -0.023551 -0.006963 24 -0.045196 0.005291 -0.080686 25 -0.004154 0.021536 -0.053801 26 -0.010676 -0.038873 -0.007181 27 -0.003275 -0.009716 -0.021715 28 -0.003749 0.015757 -0.016978 29 0.036349 -0.013155 0.002653 30 0.006997 -0.018471 -0.010261 31 -0.015475 -0.009897 -0.000348 32 0.075061 -0.050689 0.046714 33 0.002027 -0.020173 0.013678 34 0.022278 -0.007261 -0.046909 35 -0.000724 -0.035967 -0.025283 36 0.029724 0.025649 -0.045668 37 0.010337 -0.015851 -0.000727 38 -0.009259 -0.001038 -0.019588 39 -0.004563 0.010701 0.062399 40 0.026963 0.009913 -0.013463 41 -0.008677 -0.011316 -0.005062 42 -0.011913 -0.004591 0.009337 43 0.007713 0.019839 -0.037990 44 0.041139 -0.011727 -0.006750 45 -0.018793 -0.029699 0.005576 46 0.098555 0.012010 -0.000148 47 0.017822 -0.012646 -0.006161 48 0.046889 -0.007899 -0.028794 49 -0.028873 -0.060074 -0.742152 50 0.030670 0.014572 0.329683 51 0.000194 0.144413 0.398175 52 -0.022929 0.002108 0.332421 53 0.033141 0.063553 0.417143 54 -0.008309 -0.045492 0.263004 55 0.057336 0.129338 0.572523 56 0.016241 -0.069285 0.531254 57 -0.015176 0.162736 0.619495 58 0.171855 0.015004 0.187524 59 -0.041634 0.106880 0.486935 60 -0.172131 -0.150209 0.732044 61 -0.025404 0.028984 0.098333 62 -0.101978 0.088588 0.113993 63 -0.006897 0.013610 0.163037 64 0.057613 0.060728 0.037727 65 0.038176 0.029770 0.111940 66 0.052940 0.039223 -0.098075 67 0.070697 -0.123995 -0.091666 68 0.020502 0.057170 -0.008990 69 0.017467 -0.134768 -0.128384 70 0.007516 0.117693 -0.105379 71 -0.110829 -0.135291 -0.215946 72 -0.024863 -0.009687 -0.000434 73 0.008887 0.007418 -0.053253 74 0.025301 -0.002810 0.007678 75 0.002459 0.007101 -0.058886 76 -0.007193 0.010201 -0.026737 77 -0.006517 0.005816 -0.056258 78 -0.012087 -0.000083 -0.004119 79 -0.010324 0.022757 0.014550 80 -0.007023 -0.018969 0.007264 81 0.002440 0.027081 0.033353 82 -0.000338 -0.018384 0.015729 83 0.005829 0.018979 0.008690 84 0.008583 -0.008700 -0.005638 85 -0.000382 0.018886 0.098263 86 0.001817 0.046139 0.068603 87 0.003342 0.028542 0.110894 88 0.006512 0.041413 0.087326 89 -0.005104 0.023564 0.110378 90 -0.010935 0.047479 0.104654 91 0.008407 -0.021729 -0.112617 92 0.003040 -0.009751 -0.102954 93 -0.008741 -0.024771 -0.117509 94 -0.007903 -0.013045 -0.102157 95 -0.000400 -0.020441 -0.107043 96 0.004424 -0.005172 -0.094276 97 -0.001256 0.024954 0.151567 98 -0.001484 0.019029 0.157335 99 -0.000089 0.027266 0.156109 100 0.000136 0.019777 0.160320 101 0.001875 0.024202 0.151295 102 0.002833 0.017672 0.157930 103 0.003677 -0.015812 0.019281 104 0.004035 -0.019159 0.012463 105 -0.001276 -0.016348 0.013445 106 -0.001808 -0.019519 0.009106 107 -0.002206 -0.014858 0.017970 108 -0.001144 -0.018314 0.015987 109 0.000328 -0.171815 -0.166614 110 -0.000021 -0.168868 -0.170470 111 0.001650 -0.170308 -0.167933 112 0.001206 -0.167574 -0.171766 113 -0.002993 -0.170398 -0.168533 114 -0.001963 -0.167960 -0.172405 115 -0.000063 0.067288 -0.204860 116 -0.001627 0.072345 -0.203729 117 -0.002087 0.066360 -0.201430 118 -0.001617 0.070759 -0.202852 119 0.001921 0.064598 -0.203763 120 0.001427 0.071573 -0.202329 121 -0.000216 0.067903 -0.342534 122 -0.000171 0.065945 -0.339220 123 0.000653 0.069001 -0.336436 124 0.000620 0.066719 -0.335730 125 -0.000511 0.067171 -0.349910 126 -0.000243 0.064769 -0.350346 127 -0.000064 -0.029977 -0.205442 128 0.000075 -0.030662 -0.207638 129 0.000132 -0.030744 -0.210345 130 -0.000020 -0.031041 -0.209884 131 -0.000069 -0.028834 -0.197082 132 -0.000130 -0.028905 -0.196076 133 -0.149419 -0.078502 -0.011468 ---------------------------------------- Tot 0.235021 -0.004929 -0.954019 ---------------------------------------- Max 0.742152 Res 0.118245 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.149419 constrained Stress-tensor-Voigt (kbar): -18.23 -17.24 -8.38 -0.12 -0.57 -0.08 (Free)E + p*V (eV/cell) -117934.5694 Target enthalpy (eV/cell) -117982.9375 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 1.848 -0.027 1.632 1.895 1.671 -0.077 -0.140 -0.079 0.007 0.006 0.004 0.006 0.006 2 6.738 1.846 -0.025 1.647 1.881 1.649 -0.077 -0.134 -0.077 0.006 0.006 0.003 0.006 0.007 3 6.761 1.848 -0.029 1.652 1.913 1.634 -0.071 -0.133 -0.081 0.007 0.005 0.004 0.005 0.007 4 6.768 1.804 -0.019 1.712 1.811 1.721 -0.094 -0.099 -0.093 0.007 0.006 0.004 0.003 0.005 5 6.736 1.851 -0.027 1.655 1.894 1.624 -0.077 -0.136 -0.075 0.006 0.006 0.003 0.006 0.006 6 6.763 1.845 -0.029 1.655 1.879 1.671 -0.082 -0.127 -0.077 0.007 0.005 0.004 0.005 0.006 7 6.786 1.874 -0.047 1.701 1.806 1.726 -0.096 -0.110 -0.100 0.007 0.006 0.005 0.006 0.008 8 6.751 1.852 -0.029 1.664 1.897 1.632 -0.081 -0.138 -0.074 0.007 0.006 0.004 0.006 0.006 9 6.765 1.790 -0.011 1.713 1.835 1.688 -0.087 -0.100 -0.087 0.003 0.004 0.003 0.005 0.009 10 6.747 1.845 -0.025 1.676 1.885 1.628 -0.079 -0.136 -0.076 0.006 0.006 0.004 0.006 0.007 11 6.735 1.850 -0.026 1.656 1.898 1.619 -0.076 -0.137 -0.076 0.006 0.006 0.003 0.006 0.007 12 6.790 1.797 -0.014 1.684 1.842 1.720 -0.079 -0.100 -0.087 0.007 0.006 0.004 0.005 0.004 25 6.803 1.860 -0.042 1.755 1.748 1.753 -0.101 -0.107 -0.097 0.007 0.008 0.006 0.008 0.006 26 6.798 1.861 -0.042 1.746 1.752 1.756 -0.100 -0.107 -0.101 0.006 0.007 0.005 0.008 0.007 27 6.802 1.872 -0.048 1.719 1.811 1.734 -0.105 -0.116 -0.098 0.009 0.006 0.007 0.006 0.006 28 6.806 1.859 -0.042 1.747 1.757 1.759 -0.097 -0.108 -0.103 0.006 0.008 0.006 0.008 0.007 29 6.805 1.858 -0.041 1.752 1.759 1.750 -0.101 -0.109 -0.097 0.007 0.008 0.006 0.008 0.006 30 6.792 1.857 -0.038 1.741 1.756 1.748 -0.097 -0.107 -0.100 0.006 0.007 0.005 0.008 0.007 31 6.794 1.860 -0.040 1.749 1.748 1.749 -0.100 -0.107 -0.098 0.006 0.008 0.005 0.007 0.006 32 6.798 1.857 -0.040 1.752 1.764 1.736 -0.100 -0.108 -0.097 0.007 0.007 0.006 0.007 0.006 33 6.793 1.860 -0.041 1.747 1.756 1.740 -0.098 -0.107 -0.098 0.006 0.007 0.005 0.007 0.006 34 6.771 1.825 -0.026 1.772 1.707 1.760 -0.102 -0.086 -0.107 0.006 0.004 0.007 0.005 0.006 35 6.793 1.860 -0.041 1.746 1.754 1.743 -0.098 -0.107 -0.098 0.006 0.007 0.005 0.007 0.006 36 6.814 1.860 -0.046 1.736 1.826 1.728 -0.105 -0.116 -0.103 0.007 0.006 0.006 0.006 0.008 49 6.840 1.856 -0.046 1.781 1.759 1.774 -0.110 -0.102 -0.109 0.007 0.008 0.006 0.008 0.007 50 6.819 1.855 -0.042 1.768 1.752 1.764 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.821 1.855 -0.042 1.768 1.750 1.770 -0.105 -0.103 -0.105 0.007 0.008 0.006 0.008 0.007 52 6.818 1.855 -0.041 1.767 1.752 1.763 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.818 1.855 -0.042 1.765 1.754 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 54 6.819 1.855 -0.042 1.768 1.753 1.763 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.811 1.856 -0.041 1.755 1.757 1.760 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.815 1.855 -0.041 1.757 1.763 1.759 -0.102 -0.109 -0.101 0.007 0.008 0.006 0.008 0.007 57 6.810 1.855 -0.041 1.757 1.755 1.759 -0.101 -0.107 -0.101 0.006 0.007 0.006 0.008 0.007 58 6.825 1.856 -0.043 1.769 1.755 1.770 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.813 1.856 -0.041 1.757 1.758 1.760 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 60 6.811 1.855 -0.041 1.761 1.751 1.760 -0.102 -0.106 -0.101 0.007 0.008 0.006 0.007 0.007 73 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 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 1.765 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 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 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 -0.042 1.766 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 1.748 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 1.747 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 1.748 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 1.766 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 -0.042 1.765 1.749 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 1.773 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 1.736 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 11.148 0.358 0.222 1.965 1.978 1.968 1.979 1.959 0.009 0.007 0.009 0.007 0.009 0.228 0.226 0.222 14 11.137 0.317 0.250 1.960 1.971 1.962 1.971 1.956 0.010 0.009 0.011 0.010 0.010 0.228 0.240 0.233 15 11.161 0.414 0.226 1.967 1.982 1.967 1.989 1.963 0.011 0.006 0.003 0.003 0.010 0.234 0.180 0.206 16 11.130 0.324 0.244 1.955 1.979 1.966 1.975 1.967 0.010 0.007 0.010 0.008 0.010 0.216 0.229 0.231 17 11.134 0.331 0.241 1.963 1.976 1.967 1.979 1.959 0.010 0.008 0.010 0.007 0.010 0.224 0.228 0.223 18 11.114 0.307 0.255 1.952 1.977 1.964 1.975 1.960 0.011 0.008 0.010 0.008 0.011 0.220 0.229 0.227 19 11.132 0.323 0.247 1.951 1.974 1.960 1.972 1.956 0.011 0.009 0.011 0.009 0.011 0.230 0.234 0.230 20 11.132 0.317 0.247 1.971 1.976 1.972 1.977 1.953 0.009 0.007 0.010 0.007 0.010 0.224 0.232 0.222 21 11.137 0.328 0.243 1.947 1.974 1.966 1.973 1.964 0.010 0.009 0.011 0.008 0.011 0.233 0.235 0.224 22 11.134 0.096 0.400 1.975 1.977 1.981 1.975 1.977 0.006 0.007 0.004 0.005 0.006 0.250 0.241 0.233 23 11.139 0.334 0.239 1.950 1.974 1.966 1.974 1.963 0.010 0.009 0.011 0.008 0.011 0.230 0.234 0.225 24 11.153 0.427 0.214 1.970 1.986 1.969 1.981 1.967 0.009 0.003 0.002 0.006 0.011 0.213 0.168 0.224 37 11.190 0.283 0.287 1.977 1.979 1.969 1.976 1.974 0.004 0.004 0.006 0.005 0.006 0.236 0.242 0.242 38 11.182 0.366 0.221 1.973 1.978 1.972 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.234 0.224 0.229 39 11.185 0.347 0.239 1.976 1.979 1.972 1.977 1.976 0.005 0.005 0.008 0.006 0.006 0.223 0.225 0.243 40 11.184 0.367 0.220 1.972 1.978 1.972 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.234 0.225 0.230 41 11.189 0.361 0.225 1.976 1.977 1.974 1.979 1.973 0.006 0.005 0.007 0.005 0.006 0.232 0.227 0.236 42 11.177 0.367 0.218 1.974 1.979 1.973 1.979 1.974 0.006 0.005 0.008 0.005 0.007 0.231 0.223 0.230 43 11.193 0.375 0.218 1.974 1.978 1.974 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.231 0.223 0.236 44 11.188 0.376 0.213 1.975 1.980 1.974 1.979 1.971 0.006 0.005 0.008 0.006 0.007 0.231 0.227 0.229 45 11.188 0.375 0.216 1.974 1.978 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.232 0.222 0.234 46 11.188 0.379 0.216 1.978 1.978 1.972 1.977 1.973 0.006 0.006 0.009 0.007 0.006 0.235 0.220 0.227 47 11.200 0.385 0.211 1.973 1.980 1.974 1.978 1.976 0.006 0.005 0.008 0.006 0.007 0.225 0.229 0.238 48 11.177 0.340 0.241 1.977 1.977 1.972 1.980 1.975 0.006 0.006 0.008 0.006 0.005 0.239 0.226 0.222 61 11.172 0.333 0.236 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.229 0.233 62 11.158 0.320 0.241 1.976 1.979 1.973 1.980 1.975 0.005 0.005 0.007 0.005 0.005 0.228 0.225 0.232 63 11.166 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 64 11.172 0.331 0.237 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.230 0.234 65 11.170 0.332 0.236 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 66 11.175 0.329 0.239 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.232 0.233 67 11.173 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.228 68 11.171 0.342 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 69 11.170 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 0.228 0.227 70 11.173 0.340 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 0.231 71 11.177 0.338 0.235 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.006 0.005 0.006 0.233 0.232 0.229 72 11.172 0.343 0.230 1.976 1.980 1.973 1.979 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 0.233 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 0.321 0.244 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 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 0.231 91 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 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 1.975 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 0.201 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 2.137 0.476 0.034 0.173 0.279 0.154 0.123 0.061 0.142 0.153 0.128 0.111 0.143 0.161 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 38. Mean atomic displacement = 0.0090 * Maximum dynamic memory allocated = 1589 MB siesta: ============================== Begin CG move = 107 ============================== outcoor: Atomic coordinates (fractional): 0.48568383 0.42069858 0.37783608 1 1 O 0.48220481 0.91959909 0.37395111 1 2 O 0.98548032 0.15468467 0.38196510 1 3 O 0.99335866 0.64843485 0.37506383 1 4 O 0.65236105 0.16956056 0.37600107 1 5 O 0.64261933 0.67590655 0.38220497 1 6 O 0.82850582 0.42519494 0.38032835 1 7 O 0.82002221 0.91099477 0.37654281 1 8 O 0.14493010 0.43191477 0.37588232 1 9 O 0.15052075 0.91176960 0.37614204 1 10 O 0.31495224 0.17097755 0.37586785 1 11 O 0.30817294 0.66154120 0.37714525 1 12 O 0.65273474 0.33817446 0.36790881 2 13 Zn 0.65059575 0.83627643 0.36578622 2 14 Zn 0.99459200 0.32004965 0.38415455 2 15 Zn 0.98506445 0.82785753 0.36621352 2 16 Zn 0.31850422 0.33858192 0.36726538 2 17 Zn 0.31795587 0.82983283 0.36694405 2 18 Zn 0.48368985 0.08820124 0.36560971 2 19 Zn 0.48555412 0.58730699 0.36787495 2 20 Zn 0.15123468 0.07919911 0.36744909 2 21 Zn -0.06147965 0.49442064 0.34808596 2 22 Zn 0.81781312 0.07948828 0.36764440 2 23 Zn 0.80766145 0.59709643 0.38910921 2 24 Zn 0.64638758 0.33526479 0.32449710 1 25 O 0.65295121 0.83056237 0.32281570 1 26 O 0.97904128 0.34281343 0.32405423 1 27 O 0.98463018 0.83737932 0.32331538 1 28 O 0.31784270 0.33680974 0.32358871 1 29 O 0.31493294 0.82990435 0.32301532 1 30 O 0.48398602 0.08366193 0.32199558 1 31 O 0.48303399 0.58737577 0.32396926 1 32 O 0.14974874 0.08857150 0.32337305 1 33 O 0.14394625 0.58198375 0.32750447 1 34 O 0.81818808 0.08793000 0.32373129 1 35 O 0.82440226 0.57937781 0.31983233 1 36 O 0.80543115 0.40801899 0.30707423 2 37 Zn 0.81722132 0.92125095 0.30964021 2 38 Zn 0.15118711 0.41282095 0.30932639 2 39 Zn 0.15202840 0.92146161 0.30967496 2 40 Zn 0.48334774 0.42085979 0.30975258 2 41 Zn 0.48351452 0.91336993 0.30966179 2 42 Zn 0.65070828 0.16984136 0.30931748 2 43 Zn 0.65186431 0.66345857 0.30927167 2 44 Zn 0.31776869 0.17075683 0.30916149 2 45 Zn 0.31496946 0.66395409 0.30920768 2 46 Zn 0.98378209 0.17219832 0.30963210 2 47 Zn 0.98470169 0.67723418 0.30761879 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 0.16024085 0.58572058 0.36729269 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: 108 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = -0.0000 0.0000 -7.1298 D Electric field for dipole correction = 0.000000 -0.000000 0.001971 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117982.8666 -117982.8873 -117982.9718 0.0290 -5.0923 Dipole moment in unit cell = -0.0000 0.0000 -14.0541 D Electric field for dipole correction = 0.000000 -0.000000 0.003885 Ry/Bohr/e siesta: 2 -117985.3288 -117982.5327 -117982.6209 1.6845 -3.7761 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: 3 -117982.8640 -117982.8830 -117982.9441 0.0180 -5.0694 Dipole moment in unit cell = -0.0000 0.0000 -7.3785 D Electric field for dipole correction = 0.000000 -0.000000 0.002039 Ry/Bohr/e siesta: 4 -117982.8643 -117982.8821 -117982.9652 0.0175 -5.0663 Dipole moment in unit cell = -0.0000 0.0000 -7.3469 D Electric field for dipole correction = 0.000000 -0.000000 0.002031 Ry/Bohr/e siesta: 5 -117982.8628 -117982.8804 -117982.9630 0.0164 -5.0690 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: 6 -117982.8616 -117982.8801 -117982.9635 0.0161 -5.0759 Dipole moment in unit cell = -0.0000 0.0000 -7.3583 D Electric field for dipole correction = 0.000000 -0.000000 0.002034 Ry/Bohr/e siesta: 7 -117982.8629 -117982.8655 -117982.9503 0.0174 -5.0688 Dipole moment in unit cell = -0.0000 0.0000 -7.2704 D Electric field for dipole correction = 0.000000 -0.000000 0.002010 Ry/Bohr/e siesta: 8 -117982.8615 -117982.8628 -117982.9463 0.0138 -5.0811 Dipole moment in unit cell = -0.0000 0.0000 -7.2657 D Electric field for dipole correction = 0.000000 -0.000000 0.002008 Ry/Bohr/e siesta: 9 -117982.8613 -117982.8607 -117982.9462 0.0109 -5.0816 Dipole moment in unit cell = -0.0000 0.0000 -7.2908 D Electric field for dipole correction = 0.000000 -0.000000 0.002015 Ry/Bohr/e siesta: 10 -117982.8616 -117982.8590 -117982.9443 0.0110 -5.0790 Dipole moment in unit cell = -0.0000 0.0000 -7.3065 D Electric field for dipole correction = 0.000000 -0.000000 0.002020 Ry/Bohr/e siesta: 11 -117982.8616 -117982.8570 -117982.9415 0.0034 -5.0760 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: 12 -117982.8616 -117982.8569 -117982.9408 0.0030 -5.0765 Dipole moment in unit cell = -0.0000 0.0000 -7.2983 D Electric field for dipole correction = 0.000000 -0.000000 0.002017 Ry/Bohr/e siesta: 13 -117982.8615 -117982.8571 -117982.9410 0.0024 -5.0761 Dipole moment in unit cell = -0.0000 0.0000 -7.2954 D Electric field for dipole correction = 0.000000 -0.000000 0.002016 Ry/Bohr/e siesta: 14 -117982.8612 -117982.8574 -117982.9413 0.0028 -5.0757 Dipole moment in unit cell = -0.0000 0.0000 -7.2952 D Electric field for dipole correction = 0.000000 -0.000000 0.002016 Ry/Bohr/e siesta: 15 -117982.8609 -117982.8578 -117982.9419 0.0017 -5.0756 Dipole moment in unit cell = -0.0000 0.0000 -7.2907 D Electric field for dipole correction = 0.000000 -0.000000 0.002015 Ry/Bohr/e siesta: 16 -117982.8608 -117982.8583 -117982.9426 0.0007 -5.0758 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: 17 -117982.8608 -117982.8584 -117982.9428 0.0009 -5.0761 Dipole moment in unit cell = -0.0000 0.0000 -7.2886 D Electric field for dipole correction = 0.000000 -0.000000 0.002015 Ry/Bohr/e siesta: 18 -117982.8608 -117982.8591 -117982.9436 0.0008 -5.0765 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: 19 -117982.8608 -117982.8591 -117982.9436 0.0006 -5.0765 Dipole moment in unit cell = -0.0000 0.0000 -7.2896 D Electric field for dipole correction = 0.000000 -0.000000 0.002015 Ry/Bohr/e siesta: 20 -117982.8608 -117982.8592 -117982.9437 0.0004 -5.0766 Dipole moment in unit cell = -0.0000 0.0000 -7.2896 D Electric field for dipole correction = 0.000000 -0.000000 0.002015 Ry/Bohr/e siesta: E_KS(eV) = -117982.8593 siesta: Atomic forces (eV/Ang): 1 0.024004 -0.027815 0.012789 2 0.027064 0.035616 0.005123 3 -0.027929 0.034426 0.030078 4 -0.048288 0.052971 0.035291 5 0.074837 -0.023260 -0.015772 6 -0.026010 0.046445 0.006196 7 -0.052448 -0.086552 0.031464 8 0.036054 0.026867 -0.036680 9 -0.007876 -0.083432 0.032122 10 -0.051800 0.010959 -0.004905 11 0.001477 -0.028241 -0.004866 12 -0.203482 -0.107146 -0.067287 13 -0.027626 -0.019447 0.013655 14 0.004657 -0.018829 0.017471 15 -0.051507 -0.054494 0.033096 16 -0.018435 0.019823 -0.133561 17 -0.030120 -0.023474 -0.023147 18 -0.016154 0.008038 -0.016077 19 0.006049 0.004563 0.029699 20 -0.010810 0.028359 -0.022535 21 0.048642 -0.048742 0.012899 22 -0.095152 -0.085221 -0.009842 23 0.010309 0.001455 0.048753 24 -0.049509 0.050206 -0.053505 25 -0.006452 -0.006102 -0.036780 26 -0.013501 -0.003668 0.021342 27 -0.023277 0.052342 0.004907 28 0.008270 -0.045463 -0.016500 29 -0.003595 0.018549 0.031324 30 -0.000269 0.000350 -0.010273 31 -0.018142 -0.014195 -0.006958 32 0.055369 -0.030140 0.030835 33 0.016124 -0.012369 0.014467 34 -0.005563 0.031901 0.005452 35 0.018137 -0.019660 -0.050818 36 0.042611 0.050162 -0.031886 37 0.050819 -0.030856 -0.003078 38 -0.035040 0.031231 -0.006255 39 0.032286 0.007439 -0.004623 40 0.016226 0.012601 0.006648 41 0.026863 -0.021748 -0.020885 42 0.033406 -0.006691 0.024877 43 -0.007442 0.011698 -0.009161 44 0.013203 -0.011546 -0.050034 45 -0.002925 -0.037089 0.018544 46 0.100401 -0.025297 0.013365 47 0.009828 -0.006141 0.010847 48 0.025161 -0.020469 -0.000397 49 -0.031927 -0.064964 -0.741470 50 0.029733 0.018741 0.313948 51 -0.002372 0.137390 0.421997 52 -0.020022 0.003344 0.311217 53 0.034115 0.063760 0.410037 54 -0.009512 -0.041373 0.259120 55 0.058507 0.126799 0.567580 56 0.015972 -0.068739 0.537413 57 -0.018886 0.153996 0.616773 58 0.171221 0.022764 0.155661 59 -0.040179 0.098225 0.479783 60 -0.157130 -0.144801 0.727738 61 -0.022702 0.028272 0.092331 62 -0.104250 0.086272 0.117948 63 -0.009564 0.012630 0.158917 64 0.062305 0.061134 0.033724 65 0.037872 0.033262 0.106979 66 0.054916 0.028029 -0.085948 67 0.060258 -0.115590 -0.085089 68 0.022374 0.052325 -0.014380 69 0.025006 -0.125197 -0.123427 70 0.005879 0.114022 -0.109243 71 -0.108245 -0.126725 -0.215089 72 -0.025926 -0.017258 0.000446 73 0.008320 0.007507 -0.051399 74 0.025712 -0.002515 0.005801 75 0.002990 0.007256 -0.057056 76 -0.007158 0.009969 -0.028612 77 -0.006528 0.005224 -0.054724 78 -0.011657 0.001944 -0.006192 79 -0.008996 0.021242 0.012443 80 -0.007345 -0.017988 0.008099 81 0.001305 0.025285 0.030296 82 -0.000149 -0.017234 0.016889 83 0.005428 0.017461 0.009008 84 0.008483 -0.007363 -0.005659 85 -0.000202 0.020647 0.097740 86 0.001829 0.044844 0.068815 87 0.003096 0.029968 0.110343 88 0.006480 0.040250 0.087584 89 -0.005075 0.024342 0.108984 90 -0.010927 0.046600 0.105761 91 0.008123 -0.021835 -0.110721 92 0.003155 -0.010002 -0.103849 93 -0.007783 -0.024552 -0.116740 94 -0.008202 -0.013547 -0.102824 95 -0.001037 -0.020082 -0.106740 96 0.004629 -0.005774 -0.094837 97 -0.001208 0.024637 0.151829 98 -0.001435 0.019260 0.157182 99 -0.000147 0.026889 0.156194 100 0.000146 0.020058 0.160242 101 0.001872 0.024070 0.151695 102 0.002835 0.017871 0.157801 103 0.003494 -0.015829 0.019059 104 0.004049 -0.019094 0.012765 105 -0.001195 -0.016433 0.013277 106 -0.001813 -0.019427 0.009416 107 -0.002185 -0.014843 0.017685 108 -0.001153 -0.018296 0.016286 109 0.000281 -0.171766 -0.166892 110 -0.000031 -0.168964 -0.170417 111 0.001597 -0.170232 -0.168162 112 0.001235 -0.167736 -0.171720 113 -0.002877 -0.170333 -0.168782 114 -0.001968 -0.168094 -0.172361 115 -0.000019 0.067456 -0.204778 116 -0.001605 0.072183 -0.203866 117 -0.002063 0.066601 -0.201554 118 -0.001614 0.070573 -0.202932 119 0.001872 0.064808 -0.203764 120 0.001407 0.071391 -0.202436 121 -0.000215 0.067830 -0.342459 122 -0.000167 0.066043 -0.339223 123 0.000650 0.068939 -0.336384 124 0.000619 0.066783 -0.335725 125 -0.000489 0.067126 -0.349848 126 -0.000254 0.064836 -0.350332 127 -0.000064 -0.029995 -0.205454 128 0.000076 -0.030655 -0.207662 129 0.000129 -0.030760 -0.210358 130 -0.000021 -0.031036 -0.209907 131 -0.000066 -0.028850 -0.197097 132 -0.000132 -0.028902 -0.196099 133 0.258352 0.174214 -0.021110 ---------------------------------------- Tot 0.138266 -0.043796 -0.901098 ---------------------------------------- Max 0.741470 Res 0.118392 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.258352 constrained Stress-tensor-Voigt (kbar): -18.17 -17.26 -8.45 -0.09 -0.52 -0.03 (Free)E + p*V (eV/cell) -117934.5479 Target enthalpy (eV/cell) -117982.9437 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 1.849 -0.027 1.631 1.895 1.672 -0.077 -0.140 -0.079 0.007 0.006 0.004 0.006 0.006 2 6.738 1.846 -0.025 1.648 1.880 1.649 -0.078 -0.134 -0.076 0.006 0.006 0.003 0.006 0.007 3 6.758 1.849 -0.029 1.651 1.913 1.632 -0.071 -0.133 -0.080 0.007 0.005 0.004 0.005 0.007 4 6.771 1.806 -0.020 1.715 1.809 1.725 -0.095 -0.099 -0.095 0.007 0.006 0.004 0.003 0.005 5 6.734 1.851 -0.027 1.655 1.891 1.625 -0.076 -0.136 -0.076 0.006 0.006 0.003 0.006 0.006 6 6.762 1.845 -0.029 1.655 1.878 1.671 -0.082 -0.126 -0.077 0.007 0.005 0.004 0.005 0.006 7 6.788 1.874 -0.047 1.702 1.805 1.728 -0.096 -0.110 -0.100 0.007 0.006 0.005 0.006 0.008 8 6.750 1.852 -0.029 1.665 1.895 1.631 -0.081 -0.138 -0.074 0.007 0.006 0.004 0.006 0.006 9 6.769 1.791 -0.012 1.719 1.835 1.690 -0.089 -0.100 -0.088 0.003 0.004 0.003 0.005 0.009 10 6.745 1.845 -0.025 1.677 1.884 1.627 -0.079 -0.136 -0.075 0.006 0.006 0.004 0.006 0.007 11 6.736 1.850 -0.026 1.655 1.898 1.621 -0.075 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 12 6.784 1.796 -0.013 1.680 1.844 1.714 -0.078 -0.101 -0.084 0.007 0.005 0.004 0.005 0.004 25 6.804 1.860 -0.042 1.756 1.748 1.753 -0.101 -0.107 -0.097 0.007 0.008 0.006 0.008 0.006 26 6.798 1.861 -0.042 1.745 1.753 1.756 -0.100 -0.107 -0.101 0.006 0.007 0.005 0.008 0.007 27 6.800 1.872 -0.048 1.718 1.810 1.732 -0.104 -0.117 -0.097 0.009 0.006 0.007 0.006 0.006 28 6.808 1.859 -0.042 1.749 1.758 1.760 -0.097 -0.108 -0.103 0.006 0.008 0.006 0.008 0.007 29 6.806 1.858 -0.041 1.752 1.760 1.750 -0.101 -0.109 -0.098 0.007 0.008 0.006 0.008 0.006 30 6.793 1.857 -0.038 1.740 1.757 1.748 -0.097 -0.107 -0.100 0.006 0.007 0.005 0.008 0.007 31 6.794 1.860 -0.040 1.750 1.748 1.750 -0.100 -0.107 -0.099 0.006 0.008 0.005 0.007 0.006 32 6.799 1.857 -0.040 1.752 1.765 1.738 -0.100 -0.108 -0.097 0.007 0.007 0.006 0.007 0.006 33 6.792 1.860 -0.040 1.748 1.755 1.739 -0.098 -0.107 -0.098 0.006 0.007 0.005 0.007 0.006 34 6.769 1.824 -0.026 1.770 1.706 1.760 -0.102 -0.085 -0.107 0.006 0.004 0.007 0.005 0.006 35 6.793 1.860 -0.041 1.747 1.752 1.744 -0.098 -0.107 -0.098 0.006 0.007 0.005 0.007 0.006 36 6.815 1.860 -0.046 1.737 1.825 1.729 -0.106 -0.115 -0.103 0.007 0.006 0.006 0.006 0.008 49 6.839 1.856 -0.046 1.781 1.759 1.774 -0.110 -0.102 -0.109 0.007 0.008 0.006 0.008 0.007 50 6.819 1.855 -0.042 1.768 1.752 1.764 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.821 1.855 -0.042 1.767 1.751 1.769 -0.104 -0.103 -0.105 0.007 0.008 0.006 0.008 0.007 52 6.818 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 53 6.818 1.855 -0.042 1.765 1.754 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 54 6.819 1.855 -0.042 1.768 1.753 1.763 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.811 1.856 -0.041 1.755 1.757 1.761 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.814 1.855 -0.041 1.757 1.763 1.758 -0.102 -0.109 -0.101 0.007 0.008 0.006 0.008 0.007 57 6.810 1.855 -0.041 1.757 1.755 1.759 -0.101 -0.107 -0.101 0.006 0.007 0.006 0.008 0.007 58 6.826 1.856 -0.043 1.769 1.755 1.770 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 59 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 60 6.811 1.855 -0.041 1.761 1.751 1.760 -0.102 -0.106 -0.101 0.007 0.008 0.006 0.007 0.007 73 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 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 1.765 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 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 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 -0.042 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 -0.041 1.766 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 1.748 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 1.766 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 -0.042 1.765 1.749 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 1.773 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 1.736 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 0.357 0.222 1.966 1.978 1.968 1.979 1.959 0.009 0.007 0.009 0.007 0.009 0.229 0.227 0.222 14 11.139 0.319 0.249 1.960 1.971 1.962 1.971 1.956 0.010 0.009 0.011 0.010 0.010 0.228 0.240 0.233 15 11.162 0.416 0.225 1.967 1.982 1.968 1.989 1.964 0.011 0.006 0.003 0.003 0.009 0.234 0.180 0.205 16 11.131 0.324 0.244 1.955 1.979 1.966 1.975 1.967 0.010 0.007 0.010 0.008 0.010 0.216 0.229 0.231 17 11.135 0.331 0.241 1.963 1.977 1.967 1.979 1.959 0.010 0.008 0.010 0.007 0.010 0.224 0.227 0.223 18 11.113 0.305 0.256 1.952 1.977 1.964 1.975 1.960 0.011 0.008 0.010 0.008 0.011 0.220 0.229 0.227 19 11.135 0.327 0.245 1.952 1.974 1.960 1.973 1.957 0.011 0.009 0.011 0.009 0.011 0.230 0.234 0.230 20 11.131 0.316 0.247 1.971 1.975 1.972 1.977 1.952 0.009 0.007 0.010 0.007 0.010 0.224 0.232 0.222 21 11.139 0.330 0.242 1.947 1.974 1.966 1.973 1.964 0.010 0.009 0.011 0.008 0.011 0.233 0.235 0.224 22 11.133 0.095 0.401 1.975 1.977 1.981 1.975 1.977 0.006 0.007 0.004 0.005 0.006 0.250 0.241 0.233 23 11.140 0.335 0.239 1.950 1.974 1.966 1.974 1.963 0.010 0.009 0.011 0.008 0.011 0.231 0.234 0.225 24 11.152 0.426 0.215 1.970 1.986 1.970 1.981 1.968 0.009 0.004 0.002 0.006 0.011 0.213 0.168 0.223 37 11.189 0.282 0.287 1.977 1.979 1.969 1.976 1.974 0.004 0.004 0.006 0.005 0.006 0.236 0.242 0.242 38 11.181 0.364 0.221 1.973 1.978 1.972 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.234 0.225 0.229 39 11.185 0.348 0.238 1.976 1.979 1.973 1.977 1.976 0.005 0.005 0.008 0.006 0.006 0.223 0.225 0.242 40 11.183 0.365 0.221 1.972 1.978 1.972 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.234 0.225 0.230 41 11.188 0.358 0.226 1.976 1.977 1.974 1.979 1.973 0.006 0.005 0.007 0.005 0.006 0.232 0.227 0.236 42 11.178 0.367 0.218 1.974 1.979 1.973 1.979 1.974 0.006 0.005 0.008 0.005 0.007 0.231 0.223 0.230 43 11.193 0.375 0.217 1.974 1.978 1.974 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.231 0.223 0.236 44 11.188 0.376 0.213 1.975 1.980 1.974 1.979 1.971 0.006 0.005 0.008 0.006 0.007 0.231 0.227 0.229 45 11.188 0.374 0.217 1.974 1.978 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.232 0.222 0.234 46 11.187 0.378 0.216 1.978 1.978 1.972 1.977 1.973 0.006 0.006 0.009 0.007 0.006 0.235 0.220 0.227 47 11.200 0.385 0.211 1.973 1.980 1.974 1.978 1.976 0.006 0.005 0.008 0.006 0.006 0.225 0.229 0.238 48 11.176 0.339 0.241 1.977 1.977 1.972 1.980 1.975 0.006 0.006 0.008 0.006 0.005 0.238 0.226 0.222 61 11.172 0.333 0.236 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.229 0.233 62 11.158 0.320 0.242 1.976 1.979 1.973 1.980 1.975 0.005 0.005 0.007 0.005 0.005 0.228 0.225 0.232 63 11.166 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 64 11.172 0.331 0.237 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.230 0.234 65 11.170 0.331 0.237 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 66 11.175 0.329 0.239 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.232 0.233 67 11.173 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.228 68 11.171 0.342 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 69 11.171 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 0.228 0.228 70 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 0.230 0.229 0.230 71 11.177 0.338 0.235 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.006 0.005 0.006 0.233 0.232 0.229 72 11.172 0.343 0.230 1.976 1.980 1.973 1.979 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 0.233 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 0.321 0.244 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 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 0.231 91 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 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 1.975 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 0.201 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 2.139 0.478 0.034 0.173 0.280 0.153 0.123 0.062 0.144 0.154 0.128 0.111 0.142 0.159 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1591 MB siesta: ============================== Begin CG move = 108 ============================== outcoor: Atomic coordinates (fractional): 0.48565587 0.42069202 0.37782478 1 1 O 0.48223223 0.91968092 0.37394287 1 2 O 0.98543728 0.15477280 0.38194587 1 3 O 0.99342782 0.64854009 0.37509271 1 4 O 0.65228261 0.16951297 0.37598089 1 5 O 0.64254999 0.67596936 0.38219686 1 6 O 0.82853221 0.42517015 0.38031897 1 7 O 0.82001349 0.91104421 0.37652997 1 8 O 0.14510335 0.43183662 0.37593743 1 9 O 0.15056769 0.91182794 0.37614455 1 10 O 0.31492749 0.17085072 0.37587399 1 11 O 0.30806715 0.66149718 0.37717093 1 12 O 0.65269872 0.33818358 0.36792428 2 13 Zn 0.65057761 0.83628029 0.36577749 2 14 Zn 0.99457351 0.32003805 0.38417377 2 15 Zn 0.98507422 0.82788693 0.36626490 2 16 Zn 0.31850755 0.33853689 0.36727692 2 17 Zn 0.31796292 0.82981474 0.36694299 2 18 Zn 0.48365276 0.08818931 0.36561109 2 19 Zn 0.48552659 0.58736768 0.36787123 2 20 Zn 0.15115343 0.07915675 0.36744592 2 21 Zn -0.06131581 0.49423255 0.34804821 2 22 Zn 0.81778311 0.07952097 0.36765634 2 23 Zn 0.80768073 0.59714124 0.38907385 2 24 Zn 0.64640938 0.33523574 0.32450583 1 25 O 0.65295363 0.83059836 0.32282281 1 26 O 0.97908673 0.34289357 0.32404138 1 27 O 0.98463539 0.83730124 0.32333842 1 28 O 0.31781476 0.33685802 0.32360358 1 29 O 0.31491032 0.82990815 0.32301783 1 30 O 0.48397049 0.08364834 0.32199033 1 31 O 0.48287917 0.58743766 0.32395591 1 32 O 0.14976920 0.08859555 0.32337190 1 33 O 0.14382649 0.58199443 0.32753837 1 34 O 0.81823404 0.08796160 0.32372243 1 35 O 0.82432572 0.57940233 0.31985205 1 36 O 0.80541699 0.40803077 0.30707191 2 37 Zn 0.81723745 0.92126210 0.30964827 2 38 Zn 0.15125616 0.41282142 0.30930587 2 39 Zn 0.15198047 0.92145860 0.30968710 2 40 Zn 0.48339162 0.42086177 0.30975471 2 41 Zn 0.48353799 0.91335831 0.30966467 2 42 Zn 0.65069906 0.16982666 0.30932646 2 43 Zn 0.65178390 0.66347123 0.30926129 2 44 Zn 0.31778873 0.17077593 0.30916706 2 45 Zn 0.31469082 0.66392888 0.30920852 2 46 Zn 0.98379451 0.17221450 0.30963587 2 47 Zn 0.98462848 0.67720517 0.30763083 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 0.16038959 0.58575740 0.36731217 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: 109 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = -0.0000 0.0000 -7.3147 D Electric field for dipole correction = 0.000000 -0.000000 0.002022 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117982.8615 -117982.8546 -117982.9391 0.0375 -5.0740 Dipole moment in unit cell = -0.0000 0.0000 -6.5400 D Electric field for dipole correction = 0.000000 -0.000000 0.001808 Ry/Bohr/e siesta: 2 -117983.0084 -117982.8659 -117982.9499 0.0761 -5.1233 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: 3 -117982.8612 -117982.8549 -117982.9436 0.0363 -5.0756 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: 4 -117982.8611 -117982.8554 -117982.9397 0.0343 -5.0774 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: 5 -117982.8613 -117982.8582 -117982.9428 0.0154 -5.0754 Dipole moment in unit cell = -0.0000 0.0000 -7.3048 D Electric field for dipole correction = 0.000000 -0.000000 0.002019 Ry/Bohr/e siesta: 6 -117982.8614 -117982.8593 -117982.9435 0.0083 -5.0751 Dipole moment in unit cell = -0.0000 0.0000 -7.2976 D Electric field for dipole correction = 0.000000 -0.000000 0.002017 Ry/Bohr/e siesta: 7 -117982.8614 -117982.8603 -117982.9444 0.0029 -5.0756 Dipole moment in unit cell = -0.0000 0.0000 -7.2907 D Electric field for dipole correction = 0.000000 -0.000000 0.002015 Ry/Bohr/e siesta: 8 -117982.8611 -117982.8607 -117982.9449 0.0025 -5.0763 Dipole moment in unit cell = -0.0000 0.0000 -7.2909 D Electric field for dipole correction = 0.000000 -0.000000 0.002015 Ry/Bohr/e siesta: 9 -117982.8611 -117982.8607 -117982.9452 0.0017 -5.0764 Dipole moment in unit cell = -0.0000 0.0000 -7.2930 D Electric field for dipole correction = 0.000000 -0.000000 0.002016 Ry/Bohr/e siesta: 10 -117982.8610 -117982.8608 -117982.9453 0.0010 -5.0764 Dipole moment in unit cell = -0.0000 0.0000 -7.2930 D Electric field for dipole correction = 0.000000 -0.000000 0.002016 Ry/Bohr/e siesta: 11 -117982.8610 -117982.8608 -117982.9453 0.0005 -5.0765 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: E_KS(eV) = -117982.8608 siesta: Atomic forces (eV/Ang): 1 0.025892 -0.018292 0.013335 2 0.019951 0.018633 0.007363 3 -0.026386 0.019003 0.029594 4 -0.043981 0.040971 0.033829 5 0.080019 -0.014826 -0.012369 6 -0.017644 0.038890 0.012030 7 -0.052984 -0.080806 0.027897 8 0.030244 0.025149 -0.035374 9 -0.015903 -0.058400 0.020062 10 -0.050972 0.000284 -0.003140 11 -0.000602 -0.013345 -0.006251 12 -0.157693 -0.078769 -0.056527 13 -0.017796 -0.024679 0.008317 14 0.011060 -0.012709 0.021372 15 -0.045062 -0.032435 0.029081 16 -0.015558 0.011409 -0.131250 17 -0.037519 -0.026471 -0.020750 18 -0.012138 0.009486 -0.014863 19 0.005452 0.010716 0.025098 20 -0.012414 0.016681 -0.023836 21 0.056038 -0.031772 0.013178 22 -0.085010 -0.036809 0.007778 23 0.012375 -0.001833 0.041995 24 -0.049635 0.042930 -0.063239 25 -0.006015 -0.001940 -0.039328 26 -0.012452 -0.008807 0.017696 27 -0.021228 0.043859 0.002247 28 0.006518 -0.037116 -0.015779 29 0.002037 0.014443 0.027840 30 0.001347 -0.002140 -0.010667 31 -0.018101 -0.014051 -0.006728 32 0.058084 -0.032799 0.032391 33 0.014268 -0.013615 0.013976 34 -0.002672 0.027552 0.000369 35 0.015309 -0.021619 -0.046811 36 0.039891 0.046539 -0.033210 37 0.046148 -0.029485 -0.002489 38 -0.030114 0.028382 -0.007316 39 0.026397 0.008171 0.003684 40 0.015520 0.012018 0.001321 41 0.022433 -0.019318 -0.020067 42 0.027767 -0.007577 0.022965 43 -0.002477 0.014643 -0.013767 44 0.016728 -0.011561 -0.043808 45 -0.004364 -0.036178 0.016725 46 0.108182 -0.020802 0.011204 47 0.010816 -0.007598 0.008776 48 0.026330 -0.020706 -0.004301 49 -0.031450 -0.064600 -0.741548 50 0.029775 0.018126 0.316222 51 -0.002285 0.138228 0.418859 52 -0.020145 0.003304 0.314383 53 0.033800 0.064060 0.411229 54 -0.009566 -0.041989 0.259935 55 0.058450 0.127268 0.568211 56 0.015814 -0.068816 0.536948 57 -0.018400 0.155358 0.617421 58 0.171319 0.021860 0.160116 59 -0.040498 0.099272 0.480977 60 -0.158414 -0.145560 0.728547 61 -0.023117 0.028438 0.093163 62 -0.103872 0.086648 0.117458 63 -0.009039 0.012809 0.159472 64 0.061431 0.060972 0.033976 65 0.037816 0.032786 0.107678 66 0.054598 0.029934 -0.087627 67 0.062084 -0.117019 -0.086151 68 0.021971 0.053111 -0.013562 69 0.023779 -0.126836 -0.124439 70 0.006168 0.114594 -0.108318 71 -0.108697 -0.128247 -0.215183 72 -0.025704 -0.015938 0.000250 73 0.008445 0.007460 -0.051649 74 0.025629 -0.002515 0.006236 75 0.002915 0.007278 -0.057310 76 -0.007190 0.010010 -0.028241 77 -0.006555 0.005312 -0.054932 78 -0.011784 0.001622 -0.005739 79 -0.009195 0.021515 0.012884 80 -0.007324 -0.018153 0.007985 81 0.001497 0.025617 0.030852 82 -0.000179 -0.017459 0.016831 83 0.005480 0.017719 0.009053 84 0.008565 -0.007599 -0.005601 85 -0.000235 0.020338 0.097851 86 0.001822 0.045039 0.068767 87 0.003129 0.029708 0.110445 88 0.006496 0.040425 0.087573 89 -0.005077 0.024192 0.109218 90 -0.010921 0.046735 0.105630 91 0.008174 -0.021815 -0.110954 92 0.003138 -0.009941 -0.103660 93 -0.007940 -0.024570 -0.116816 94 -0.008158 -0.013442 -0.102672 95 -0.000938 -0.020131 -0.106737 96 0.004594 -0.005654 -0.094680 97 -0.001200 0.024686 0.151729 98 -0.001446 0.019208 0.157165 99 -0.000119 0.026943 0.156133 100 0.000148 0.019992 0.160211 101 0.001875 0.024078 0.151593 102 0.002826 0.017820 0.157787 103 0.003522 -0.015830 0.019071 104 0.004028 -0.019120 0.012686 105 -0.001221 -0.016408 0.013287 106 -0.001812 -0.019459 0.009334 107 -0.002197 -0.014857 0.017715 108 -0.001148 -0.018317 0.016225 109 0.000286 -0.171746 -0.166802 110 -0.000031 -0.168932 -0.170389 111 0.001608 -0.170220 -0.168079 112 0.001229 -0.167689 -0.171684 113 -0.002896 -0.170317 -0.168696 114 -0.001968 -0.168052 -0.172324 115 -0.000026 0.067415 -0.204772 116 -0.001610 0.072218 -0.203815 117 -0.002066 0.066551 -0.201510 118 -0.001616 0.070609 -0.202889 119 0.001879 0.064758 -0.203739 120 0.001412 0.071426 -0.202391 121 -0.000221 0.067858 -0.342437 122 -0.000170 0.066030 -0.339181 123 0.000643 0.068969 -0.336353 124 0.000623 0.066786 -0.335681 125 -0.000498 0.067144 -0.349832 126 -0.000254 0.064834 -0.350296 127 -0.000064 -0.029996 -0.205511 128 0.000076 -0.030661 -0.207716 129 0.000129 -0.030760 -0.210416 130 -0.000021 -0.031042 -0.209962 131 -0.000067 -0.028850 -0.197153 132 -0.000132 -0.028908 -0.196154 133 0.193259 0.133408 -0.020049 ---------------------------------------- Tot 0.163054 -0.007674 -0.904288 ---------------------------------------- Max 0.741548 Res 0.117521 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.193259 constrained Stress-tensor-Voigt (kbar): -18.17 -17.26 -8.44 -0.10 -0.53 -0.04 (Free)E + p*V (eV/cell) -117934.5556 Target enthalpy (eV/cell) -117982.9453 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 1.849 -0.027 1.631 1.895 1.672 -0.077 -0.140 -0.079 0.007 0.006 0.004 0.006 0.006 2 6.738 1.846 -0.025 1.648 1.881 1.649 -0.078 -0.134 -0.076 0.006 0.006 0.003 0.006 0.007 3 6.759 1.849 -0.029 1.651 1.913 1.633 -0.071 -0.133 -0.080 0.007 0.005 0.004 0.005 0.007 4 6.771 1.806 -0.020 1.715 1.809 1.724 -0.095 -0.099 -0.095 0.007 0.006 0.004 0.003 0.005 5 6.735 1.851 -0.027 1.654 1.892 1.624 -0.076 -0.136 -0.076 0.006 0.006 0.003 0.006 0.006 6 6.762 1.845 -0.029 1.655 1.878 1.671 -0.082 -0.127 -0.077 0.007 0.005 0.004 0.005 0.006 7 6.787 1.874 -0.047 1.702 1.805 1.728 -0.096 -0.110 -0.100 0.007 0.006 0.005 0.006 0.008 8 6.750 1.852 -0.029 1.665 1.895 1.631 -0.081 -0.138 -0.074 0.007 0.006 0.004 0.006 0.006 9 6.768 1.791 -0.012 1.718 1.835 1.690 -0.089 -0.100 -0.088 0.003 0.004 0.003 0.005 0.009 10 6.746 1.845 -0.025 1.676 1.884 1.627 -0.079 -0.136 -0.075 0.006 0.006 0.004 0.006 0.007 11 6.736 1.850 -0.026 1.655 1.898 1.620 -0.075 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 12 6.785 1.796 -0.013 1.681 1.844 1.715 -0.078 -0.101 -0.085 0.007 0.005 0.004 0.005 0.004 25 6.804 1.860 -0.042 1.756 1.748 1.753 -0.101 -0.107 -0.097 0.007 0.008 0.006 0.008 0.006 26 6.798 1.861 -0.042 1.745 1.753 1.756 -0.100 -0.107 -0.101 0.006 0.007 0.005 0.008 0.007 27 6.801 1.872 -0.048 1.718 1.810 1.733 -0.104 -0.117 -0.098 0.009 0.006 0.007 0.006 0.006 28 6.808 1.859 -0.042 1.749 1.758 1.759 -0.097 -0.108 -0.103 0.006 0.008 0.006 0.008 0.007 29 6.806 1.858 -0.041 1.752 1.760 1.750 -0.101 -0.109 -0.098 0.007 0.008 0.006 0.008 0.006 30 6.793 1.857 -0.038 1.740 1.757 1.748 -0.097 -0.107 -0.100 0.006 0.007 0.005 0.008 0.007 31 6.794 1.860 -0.040 1.750 1.748 1.749 -0.100 -0.107 -0.099 0.006 0.008 0.005 0.007 0.006 32 6.799 1.857 -0.040 1.752 1.765 1.737 -0.100 -0.108 -0.097 0.007 0.007 0.006 0.007 0.006 33 6.792 1.860 -0.040 1.748 1.755 1.739 -0.098 -0.107 -0.098 0.006 0.007 0.005 0.007 0.006 34 6.770 1.824 -0.026 1.770 1.706 1.760 -0.102 -0.085 -0.107 0.006 0.004 0.007 0.005 0.006 35 6.793 1.860 -0.041 1.747 1.753 1.744 -0.098 -0.107 -0.098 0.006 0.007 0.005 0.007 0.006 36 6.815 1.860 -0.046 1.737 1.825 1.729 -0.105 -0.115 -0.103 0.007 0.006 0.006 0.006 0.008 49 6.839 1.856 -0.046 1.781 1.759 1.774 -0.110 -0.102 -0.109 0.007 0.008 0.006 0.008 0.007 50 6.819 1.855 -0.042 1.768 1.752 1.764 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.821 1.855 -0.042 1.767 1.751 1.769 -0.104 -0.103 -0.105 0.007 0.008 0.006 0.008 0.007 52 6.818 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 53 6.818 1.855 -0.042 1.765 1.754 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 54 6.819 1.855 -0.042 1.768 1.753 1.763 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.811 1.856 -0.041 1.755 1.757 1.761 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.814 1.855 -0.041 1.757 1.763 1.759 -0.102 -0.109 -0.101 0.007 0.008 0.006 0.008 0.007 57 6.810 1.855 -0.041 1.757 1.755 1.759 -0.101 -0.107 -0.101 0.006 0.007 0.006 0.008 0.007 58 6.826 1.856 -0.043 1.769 1.755 1.770 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 59 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 60 6.811 1.855 -0.041 1.761 1.751 1.760 -0.102 -0.106 -0.101 0.007 0.008 0.006 0.007 0.007 73 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 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 1.765 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 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 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 -0.042 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 -0.041 1.766 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 1.748 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 1.766 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 -0.042 1.765 1.749 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 1.773 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 1.736 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 0.357 0.222 1.966 1.978 1.968 1.979 1.959 0.009 0.007 0.009 0.007 0.009 0.228 0.227 0.222 14 11.138 0.319 0.249 1.960 1.971 1.962 1.971 1.956 0.010 0.009 0.011 0.010 0.010 0.228 0.240 0.233 15 11.161 0.415 0.225 1.967 1.982 1.967 1.989 1.964 0.011 0.006 0.003 0.003 0.009 0.234 0.180 0.205 16 11.131 0.324 0.244 1.955 1.979 1.966 1.975 1.967 0.010 0.007 0.010 0.008 0.010 0.216 0.229 0.231 17 11.135 0.331 0.241 1.963 1.976 1.967 1.979 1.959 0.010 0.008 0.010 0.007 0.010 0.224 0.227 0.223 18 11.114 0.306 0.256 1.952 1.977 1.964 1.975 1.960 0.011 0.008 0.010 0.008 0.011 0.220 0.229 0.227 19 11.134 0.327 0.245 1.952 1.974 1.960 1.973 1.957 0.011 0.009 0.011 0.009 0.011 0.230 0.234 0.230 20 11.131 0.316 0.247 1.971 1.975 1.972 1.977 1.952 0.009 0.007 0.010 0.007 0.010 0.224 0.232 0.222 21 11.138 0.330 0.243 1.947 1.974 1.966 1.973 1.964 0.010 0.009 0.011 0.008 0.011 0.233 0.235 0.224 22 11.133 0.095 0.401 1.975 1.977 1.981 1.975 1.977 0.006 0.007 0.004 0.005 0.006 0.250 0.241 0.233 23 11.140 0.335 0.239 1.950 1.974 1.966 1.974 1.963 0.010 0.009 0.011 0.008 0.011 0.230 0.234 0.225 24 11.152 0.426 0.215 1.970 1.986 1.970 1.981 1.967 0.009 0.004 0.002 0.006 0.011 0.213 0.168 0.223 37 11.189 0.282 0.287 1.977 1.979 1.969 1.976 1.974 0.004 0.004 0.006 0.005 0.006 0.236 0.242 0.243 38 11.181 0.364 0.221 1.973 1.978 1.972 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.234 0.225 0.229 39 11.185 0.348 0.238 1.976 1.979 1.973 1.977 1.976 0.005 0.005 0.008 0.006 0.006 0.223 0.225 0.242 40 11.183 0.365 0.220 1.972 1.978 1.972 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.234 0.225 0.230 41 11.188 0.359 0.226 1.976 1.977 1.974 1.979 1.973 0.006 0.005 0.007 0.005 0.006 0.232 0.227 0.236 42 11.178 0.367 0.218 1.974 1.979 1.973 1.979 1.974 0.006 0.005 0.008 0.005 0.007 0.231 0.223 0.230 43 11.193 0.375 0.217 1.974 1.978 1.974 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.231 0.223 0.236 44 11.188 0.376 0.213 1.975 1.980 1.974 1.979 1.971 0.006 0.005 0.008 0.006 0.007 0.231 0.227 0.229 45 11.188 0.374 0.217 1.974 1.978 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.232 0.222 0.234 46 11.187 0.378 0.216 1.978 1.978 1.972 1.977 1.973 0.006 0.006 0.009 0.007 0.006 0.235 0.220 0.227 47 11.200 0.385 0.211 1.973 1.980 1.974 1.978 1.976 0.006 0.005 0.008 0.006 0.006 0.225 0.229 0.238 48 11.176 0.339 0.241 1.977 1.977 1.972 1.980 1.975 0.006 0.006 0.008 0.006 0.005 0.238 0.226 0.222 61 11.172 0.333 0.236 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.229 0.233 62 11.158 0.320 0.242 1.976 1.979 1.973 1.980 1.975 0.005 0.005 0.007 0.005 0.005 0.228 0.225 0.232 63 11.166 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 64 11.172 0.331 0.237 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.230 0.234 65 11.170 0.331 0.236 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 66 11.175 0.329 0.239 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.232 0.233 67 11.173 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.228 68 11.171 0.342 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 69 11.171 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 0.228 0.228 70 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 0.230 0.229 0.230 71 11.177 0.338 0.235 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.006 0.005 0.006 0.233 0.232 0.229 72 11.172 0.343 0.230 1.976 1.980 1.973 1.979 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 0.233 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 0.321 0.244 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 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 0.231 91 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 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 1.975 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 0.201 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 2.139 0.478 0.034 0.173 0.280 0.153 0.123 0.061 0.144 0.154 0.128 0.111 0.142 0.159 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 39. Mean atomic displacement = 0.0075 * Maximum dynamic memory allocated = 1594 MB siesta: ============================== Begin CG move = 109 ============================== outcoor: Atomic coordinates (fractional): 0.48592457 0.42062325 0.37788663 1 1 O 0.48224138 0.91944726 0.37398511 1 2 O 0.98545254 0.15451560 0.38205952 1 3 O 0.99288387 0.64832814 0.37501709 1 4 O 0.65308078 0.16962806 0.37604742 1 5 O 0.64272409 0.67591808 0.38224427 1 6 O 0.82810696 0.42484953 0.38039074 1 7 O 0.82023059 0.91097539 0.37653891 1 8 O 0.14430760 0.43184829 0.37573910 1 9 O 0.15007147 0.91159366 0.37613060 1 10 O 0.31502389 0.17129378 0.37584158 1 11 O 0.30754643 0.66126485 0.37699851 1 12 O 0.65273729 0.33801820 0.36787187 2 13 Zn 0.65071743 0.83619852 0.36583871 2 14 Zn 0.99437724 0.31991602 0.38413140 2 15 Zn 0.98494119 0.82782754 0.36589791 2 16 Zn 0.31826850 0.33858101 0.36720508 2 17 Zn 0.31786143 0.82993725 0.36692923 2 18 Zn 0.48383542 0.08829334 0.36563598 2 19 Zn 0.48556321 0.58720930 0.36785732 2 20 Zn 0.15181874 0.07916245 0.36747473 2 21 Zn -0.06248912 0.49480095 0.34821021 2 22 Zn 0.81797880 0.07937931 0.36765907 2 23 Zn 0.80730437 0.59718374 0.38913996 2 24 Zn 0.64628510 0.33534303 0.32442279 1 25 O 0.65286897 0.83040705 0.32281556 1 26 O 0.97877541 0.34279813 0.32409604 1 27 O 0.98465356 0.83742348 0.32322618 1 28 O 0.31793993 0.33673810 0.32357727 1 29 O 0.31500984 0.82988166 0.32299473 1 30 O 0.48392444 0.08363008 0.32200337 1 31 O 0.48385410 0.58701673 0.32404917 1 32 O 0.14977232 0.08842746 0.32339351 1 33 O 0.14429438 0.58209475 0.32740181 1 34 O 0.81814036 0.08772131 0.32370139 1 35 O 0.82487490 0.57954559 0.31973205 1 36 O 0.80575170 0.40782962 0.30707829 2 37 Zn 0.81699121 0.92136485 0.30960683 2 38 Zn 0.15113582 0.41286204 0.30939328 2 39 Zn 0.15226750 0.92153336 0.30963963 2 40 Zn 0.48334918 0.42075318 0.30972174 2 41 Zn 0.48361013 0.91336580 0.30968093 2 42 Zn 0.65072141 0.16996230 0.30927345 2 43 Zn 0.65220946 0.66335987 0.30925005 2 44 Zn 0.31768150 0.17051034 0.30916488 2 45 Zn 0.31646739 0.66392245 0.30921873 2 46 Zn 0.98380935 0.17210953 0.30963132 2 47 Zn 0.98508267 0.67721459 0.30757696 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 0.16095060 0.58630336 0.36720913 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: 110 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = -0.0000 0.0000 -7.2526 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 -117982.8702 -117982.8734 -117982.9579 0.0333 -5.0911 Dipole moment in unit cell = -0.0000 0.0000 -10.5007 D Electric field for dipole correction = 0.000000 -0.000000 0.002902 Ry/Bohr/e siesta: 2 -117984.2333 -117982.7376 -117982.8245 1.4420 -4.2493 Dipole moment in unit cell = -0.0000 0.0000 -7.3528 D Electric field for dipole correction = 0.000000 -0.000000 0.002032 Ry/Bohr/e siesta: 3 -117982.8684 -117982.8719 -117982.9296 0.0157 -5.0800 Dipole moment in unit cell = -0.0000 0.0000 -7.3950 D Electric field for dipole correction = 0.000000 -0.000000 0.002044 Ry/Bohr/e siesta: 4 -117982.8686 -117982.8712 -117982.9556 0.0152 -5.0743 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: 5 -117982.8676 -117982.8715 -117982.9551 0.0148 -5.0788 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: 6 -117982.8671 -117982.8715 -117982.9559 0.0139 -5.0815 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: 7 -117982.8669 -117982.8695 -117982.9547 0.0084 -5.0805 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 -117982.8670 -117982.8687 -117982.9538 0.0063 -5.0814 Dipole moment in unit cell = -0.0000 0.0000 -7.3067 D Electric field for dipole correction = 0.000000 -0.000000 0.002020 Ry/Bohr/e siesta: 9 -117982.8674 -117982.8675 -117982.9527 0.0043 -5.0787 Dipole moment in unit cell = -0.0000 0.0000 -7.3004 D Electric field for dipole correction = 0.000000 -0.000000 0.002018 Ry/Bohr/e siesta: 10 -117982.8673 -117982.8675 -117982.9520 0.0052 -5.0798 Dipole moment in unit cell = -0.0000 0.0000 -7.3120 D Electric field for dipole correction = 0.000000 -0.000000 0.002021 Ry/Bohr/e siesta: 11 -117982.8674 -117982.8665 -117982.9511 0.0039 -5.0785 Dipole moment in unit cell = -0.0000 0.0000 -7.3085 D Electric field for dipole correction = 0.000000 -0.000000 0.002020 Ry/Bohr/e siesta: 12 -117982.8672 -117982.8664 -117982.9507 0.0020 -5.0789 Dipole moment in unit cell = -0.0000 0.0000 -7.3106 D Electric field for dipole correction = 0.000000 -0.000000 0.002021 Ry/Bohr/e siesta: 13 -117982.8672 -117982.8664 -117982.9507 0.0028 -5.0787 Dipole moment in unit cell = -0.0000 0.0000 -7.3115 D Electric field for dipole correction = 0.000000 -0.000000 0.002021 Ry/Bohr/e siesta: 14 -117982.8668 -117982.8664 -117982.9508 0.0011 -5.0789 Dipole moment in unit cell = -0.0000 0.0000 -7.3125 D Electric field for dipole correction = 0.000000 -0.000000 0.002021 Ry/Bohr/e siesta: 15 -117982.8668 -117982.8664 -117982.9511 0.0007 -5.0789 Dipole moment in unit cell = -0.0000 0.0000 -7.3131 D Electric field for dipole correction = 0.000000 -0.000000 0.002021 Ry/Bohr/e siesta: 16 -117982.8668 -117982.8664 -117982.9511 0.0008 -5.0790 Dipole moment in unit cell = -0.0000 0.0000 -7.3132 D Electric field for dipole correction = 0.000000 -0.000000 0.002021 Ry/Bohr/e siesta: 17 -117982.8668 -117982.8664 -117982.9511 0.0007 -5.0794 Dipole moment in unit cell = -0.0000 0.0000 -7.3129 D Electric field for dipole correction = 0.000000 -0.000000 0.002021 Ry/Bohr/e siesta: 18 -117982.8667 -117982.8665 -117982.9511 0.0003 -5.0795 Dipole moment in unit cell = -0.0000 0.0000 -7.3132 D Electric field for dipole correction = 0.000000 -0.000000 0.002021 Ry/Bohr/e siesta: E_KS(eV) = -117982.8665 siesta: Atomic forces (eV/Ang): 1 -0.029504 -0.034964 -0.007333 2 0.022854 0.065258 -0.003995 3 0.021154 0.017387 0.000064 4 0.054115 0.042859 -0.005265 5 -0.004604 -0.050084 -0.029985 6 -0.110749 0.056862 -0.012408 7 -0.046530 -0.047605 0.034098 8 0.029077 0.010164 -0.046307 9 0.037397 0.009042 0.020450 10 -0.013669 0.023006 -0.013635 11 0.026816 -0.074871 0.010780 12 0.098275 0.064318 0.007888 13 -0.037331 0.006305 0.021322 14 -0.008411 0.001847 -0.011481 15 -0.036414 -0.044759 0.037806 16 -0.021759 0.001702 -0.045396 17 0.007901 0.044093 0.016545 18 -0.016979 0.000256 -0.016339 19 0.027121 -0.009951 0.031483 20 0.001338 0.040870 0.011164 21 -0.069285 -0.051884 0.024065 22 -0.104926 -0.129000 0.005204 23 0.021142 0.004476 0.039361 24 0.045078 -0.012863 -0.020882 25 0.010333 -0.020922 -0.009848 26 0.001143 0.004402 0.033984 27 0.000194 0.044348 0.004262 28 0.004422 -0.030883 -0.054623 29 -0.012185 0.012088 0.021600 30 0.005608 -0.001331 -0.001293 31 0.005403 -0.007135 -0.002162 32 0.035924 -0.013450 0.018666 33 0.007143 0.002319 0.016387 34 0.019123 0.054942 0.020089 35 0.015953 0.015834 -0.040105 36 0.017515 0.018800 -0.016232 37 0.016637 -0.043274 -0.003183 38 -0.020905 -0.011639 -0.000002 39 0.018145 0.004251 -0.026150 40 -0.009497 -0.007086 0.012896 41 0.016630 -0.018588 -0.027834 42 0.023878 0.004504 0.013328 43 -0.016196 -0.018250 0.018391 44 -0.004327 -0.005754 -0.042237 45 0.009248 0.014775 0.015932 46 -0.011415 -0.024912 0.000647 47 0.003930 0.013581 0.019085 48 0.013752 -0.023101 0.004856 49 -0.036280 -0.066447 -0.745347 50 0.027517 0.018839 0.302741 51 -0.002718 0.132743 0.435988 52 -0.018520 0.005282 0.301616 53 0.033496 0.066418 0.402272 54 -0.008640 -0.041236 0.263547 55 0.058234 0.126174 0.560079 56 0.013043 -0.068956 0.534803 57 -0.019129 0.150484 0.618360 58 0.171158 0.026987 0.128554 59 -0.040009 0.095277 0.480870 60 -0.141703 -0.144512 0.730487 61 -0.020800 0.028299 0.089571 62 -0.099693 0.084254 0.120604 63 -0.011793 0.010854 0.157846 64 0.061509 0.061502 0.025597 65 0.038054 0.035136 0.103549 66 0.054193 0.023974 -0.077636 67 0.052658 -0.113816 -0.082316 68 0.023753 0.050880 -0.015152 69 0.029715 -0.120714 -0.121833 70 0.005609 0.110053 -0.108863 71 -0.104390 -0.123166 -0.215697 72 -0.027595 -0.016666 -0.001463 73 0.007957 0.007531 -0.050290 74 0.024977 -0.002229 0.005307 75 0.003477 0.007463 -0.056532 76 -0.006482 0.009657 -0.028580 77 -0.006691 0.005013 -0.054408 78 -0.010868 0.002836 -0.007547 79 -0.007943 0.020807 0.011676 80 -0.007506 -0.017779 0.008211 81 0.000737 0.024463 0.028574 82 -0.000263 -0.016374 0.016985 83 0.004876 0.016972 0.009762 84 0.008573 -0.007414 -0.005195 85 0.000096 0.021454 0.097622 86 0.002083 0.044365 0.069450 87 0.002875 0.030466 0.110361 88 0.006020 0.039863 0.087798 89 -0.005176 0.024464 0.108261 90 -0.010752 0.046241 0.105472 91 0.007900 -0.021752 -0.109632 92 0.003113 -0.010048 -0.104041 93 -0.007076 -0.024486 -0.116323 94 -0.008001 -0.013830 -0.103118 95 -0.001511 -0.020083 -0.106923 96 0.004492 -0.005889 -0.094830 97 -0.001137 0.024513 0.151828 98 -0.001286 0.019345 0.157078 99 -0.000190 0.026722 0.156123 100 0.000075 0.020131 0.160115 101 0.001898 0.024015 0.151894 102 0.002793 0.017944 0.157792 103 0.003387 -0.015835 0.019014 104 0.003989 -0.019074 0.012912 105 -0.001122 -0.016436 0.013246 106 -0.001779 -0.019423 0.009565 107 -0.002131 -0.014831 0.017495 108 -0.001128 -0.018324 0.016313 109 0.000208 -0.171692 -0.166915 110 -0.000066 -0.168954 -0.170372 111 0.001570 -0.170174 -0.168141 112 0.001227 -0.167770 -0.171580 113 -0.002772 -0.170254 -0.168829 114 -0.001923 -0.168094 -0.172281 115 0.000030 0.067480 -0.204644 116 -0.001561 0.072120 -0.203829 117 -0.002044 0.066670 -0.201575 118 -0.001603 0.070507 -0.202945 119 0.001802 0.064843 -0.203674 120 0.001353 0.071324 -0.202409 121 -0.000196 0.067795 -0.342474 122 -0.000161 0.066050 -0.339252 123 0.000616 0.068907 -0.336411 124 0.000614 0.066800 -0.335759 125 -0.000488 0.067095 -0.349901 126 -0.000265 0.064845 -0.350392 127 -0.000061 -0.029988 -0.205416 128 0.000077 -0.030641 -0.207629 129 0.000127 -0.030751 -0.210323 130 -0.000022 -0.031024 -0.209871 131 -0.000065 -0.028844 -0.197063 132 -0.000130 -0.028895 -0.196063 133 -0.165490 -0.101209 -0.106154 ---------------------------------------- Tot -0.080714 -0.065765 -0.866637 ---------------------------------------- Max 0.745347 Res 0.116780 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.165490 constrained Stress-tensor-Voigt (kbar): -18.22 -17.24 -8.52 -0.12 -0.54 -0.08 (Free)E + p*V (eV/cell) -117934.4444 Target enthalpy (eV/cell) -117982.9511 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 1.849 -0.027 1.632 1.893 1.671 -0.077 -0.139 -0.079 0.007 0.006 0.004 0.006 0.006 2 6.738 1.846 -0.025 1.649 1.880 1.649 -0.078 -0.134 -0.076 0.006 0.006 0.003 0.006 0.007 3 6.757 1.849 -0.029 1.650 1.913 1.631 -0.071 -0.133 -0.080 0.007 0.005 0.004 0.005 0.007 4 6.769 1.806 -0.020 1.715 1.808 1.722 -0.095 -0.099 -0.094 0.007 0.006 0.004 0.003 0.005 5 6.734 1.851 -0.027 1.655 1.891 1.624 -0.076 -0.136 -0.076 0.006 0.006 0.003 0.006 0.006 6 6.763 1.845 -0.029 1.655 1.878 1.672 -0.082 -0.126 -0.077 0.007 0.005 0.004 0.005 0.006 7 6.787 1.874 -0.047 1.702 1.805 1.728 -0.096 -0.110 -0.100 0.007 0.006 0.005 0.006 0.008 8 6.749 1.853 -0.029 1.664 1.894 1.631 -0.081 -0.138 -0.074 0.007 0.006 0.004 0.006 0.006 9 6.766 1.790 -0.012 1.715 1.836 1.689 -0.088 -0.100 -0.088 0.003 0.004 0.003 0.005 0.009 10 6.745 1.846 -0.025 1.677 1.882 1.627 -0.079 -0.136 -0.075 0.006 0.006 0.004 0.006 0.007 11 6.737 1.850 -0.027 1.656 1.899 1.621 -0.075 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 12 6.791 1.797 -0.014 1.685 1.843 1.721 -0.079 -0.100 -0.087 0.007 0.005 0.004 0.005 0.004 25 6.804 1.860 -0.043 1.756 1.749 1.753 -0.101 -0.107 -0.097 0.007 0.008 0.006 0.008 0.006 26 6.798 1.861 -0.042 1.744 1.753 1.756 -0.099 -0.107 -0.101 0.006 0.007 0.005 0.008 0.007 27 6.800 1.872 -0.048 1.718 1.810 1.731 -0.104 -0.117 -0.097 0.009 0.006 0.007 0.006 0.006 28 6.810 1.859 -0.042 1.750 1.757 1.761 -0.098 -0.108 -0.104 0.006 0.008 0.006 0.008 0.007 29 6.806 1.858 -0.041 1.752 1.760 1.750 -0.101 -0.109 -0.098 0.007 0.008 0.006 0.008 0.006 30 6.793 1.857 -0.038 1.740 1.757 1.749 -0.097 -0.107 -0.100 0.006 0.007 0.005 0.008 0.007 31 6.794 1.860 -0.040 1.749 1.748 1.749 -0.100 -0.107 -0.099 0.006 0.008 0.005 0.007 0.006 32 6.801 1.857 -0.040 1.753 1.764 1.739 -0.100 -0.108 -0.097 0.007 0.007 0.006 0.008 0.006 33 6.793 1.860 -0.041 1.748 1.755 1.740 -0.098 -0.107 -0.098 0.006 0.007 0.005 0.007 0.006 34 6.768 1.824 -0.025 1.769 1.705 1.759 -0.101 -0.084 -0.106 0.006 0.004 0.007 0.005 0.006 35 6.793 1.860 -0.041 1.746 1.753 1.744 -0.097 -0.107 -0.098 0.006 0.007 0.005 0.007 0.006 36 6.815 1.860 -0.046 1.738 1.824 1.730 -0.106 -0.115 -0.103 0.007 0.006 0.006 0.006 0.008 49 6.839 1.856 -0.046 1.781 1.759 1.774 -0.110 -0.102 -0.109 0.007 0.008 0.006 0.008 0.007 50 6.819 1.855 -0.042 1.768 1.752 1.764 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.820 1.855 -0.042 1.767 1.751 1.768 -0.104 -0.103 -0.105 0.007 0.008 0.006 0.008 0.007 52 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 53 6.818 1.855 -0.042 1.765 1.754 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 54 6.819 1.855 -0.042 1.768 1.753 1.763 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.812 1.856 -0.041 1.756 1.757 1.761 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.814 1.855 -0.041 1.757 1.763 1.759 -0.102 -0.109 -0.101 0.007 0.008 0.006 0.008 0.007 57 6.810 1.856 -0.041 1.757 1.755 1.759 -0.101 -0.107 -0.101 0.006 0.007 0.006 0.008 0.007 58 6.826 1.856 -0.043 1.769 1.756 1.771 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.813 1.856 -0.041 1.758 1.758 1.760 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 60 6.811 1.855 -0.041 1.761 1.751 1.760 -0.102 -0.106 -0.101 0.007 0.008 0.006 0.007 0.007 73 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 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 1.765 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 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 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 -0.042 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 -0.041 1.766 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 1.748 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 1.766 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 -0.042 1.765 1.749 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 1.773 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 1.736 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 0.356 0.223 1.965 1.978 1.968 1.979 1.959 0.009 0.007 0.009 0.007 0.009 0.229 0.227 0.222 14 11.139 0.319 0.249 1.960 1.971 1.962 1.971 1.956 0.010 0.009 0.011 0.010 0.010 0.227 0.240 0.233 15 11.162 0.416 0.225 1.967 1.982 1.968 1.989 1.964 0.011 0.006 0.004 0.003 0.010 0.234 0.180 0.205 16 11.131 0.322 0.245 1.955 1.979 1.966 1.975 1.967 0.010 0.007 0.010 0.008 0.010 0.216 0.230 0.232 17 11.136 0.332 0.240 1.963 1.977 1.967 1.979 1.959 0.010 0.008 0.010 0.007 0.010 0.225 0.228 0.223 18 11.114 0.306 0.256 1.952 1.978 1.964 1.975 1.960 0.011 0.008 0.010 0.008 0.011 0.220 0.229 0.227 19 11.136 0.330 0.243 1.952 1.975 1.960 1.973 1.957 0.011 0.009 0.011 0.009 0.011 0.230 0.233 0.230 20 11.130 0.316 0.247 1.971 1.975 1.972 1.977 1.952 0.009 0.007 0.010 0.007 0.010 0.224 0.232 0.222 21 11.139 0.331 0.242 1.947 1.974 1.966 1.973 1.964 0.010 0.009 0.011 0.008 0.011 0.233 0.235 0.224 22 11.134 0.098 0.399 1.975 1.977 1.981 1.975 1.977 0.006 0.007 0.004 0.005 0.006 0.250 0.240 0.232 23 11.140 0.334 0.239 1.950 1.974 1.966 1.974 1.963 0.010 0.009 0.011 0.009 0.011 0.231 0.234 0.225 24 11.152 0.426 0.215 1.970 1.986 1.970 1.981 1.967 0.009 0.004 0.002 0.006 0.011 0.213 0.169 0.223 37 11.189 0.281 0.288 1.977 1.979 1.969 1.976 1.974 0.004 0.004 0.006 0.005 0.006 0.236 0.242 0.243 38 11.180 0.363 0.222 1.973 1.978 1.972 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.234 0.225 0.229 39 11.185 0.349 0.237 1.976 1.979 1.973 1.977 1.976 0.005 0.005 0.008 0.006 0.006 0.224 0.224 0.242 40 11.182 0.364 0.221 1.973 1.978 1.972 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.234 0.225 0.229 41 11.186 0.356 0.228 1.976 1.977 1.974 1.978 1.973 0.005 0.005 0.007 0.005 0.006 0.232 0.227 0.236 42 11.178 0.367 0.218 1.974 1.979 1.973 1.979 1.974 0.006 0.005 0.008 0.005 0.007 0.231 0.223 0.230 43 11.193 0.375 0.217 1.974 1.978 1.974 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.231 0.223 0.236 44 11.187 0.375 0.214 1.975 1.980 1.974 1.979 1.971 0.006 0.005 0.008 0.006 0.007 0.231 0.227 0.229 45 11.188 0.374 0.217 1.974 1.978 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.232 0.222 0.234 46 11.187 0.379 0.216 1.978 1.978 1.972 1.977 1.973 0.006 0.006 0.009 0.007 0.006 0.234 0.220 0.227 47 11.201 0.386 0.211 1.973 1.980 1.974 1.978 1.976 0.006 0.005 0.008 0.006 0.006 0.225 0.229 0.238 48 11.174 0.337 0.242 1.977 1.977 1.972 1.980 1.975 0.006 0.006 0.008 0.006 0.005 0.238 0.226 0.222 61 11.172 0.332 0.236 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.229 0.233 62 11.158 0.320 0.242 1.976 1.979 1.973 1.980 1.975 0.005 0.005 0.007 0.005 0.005 0.228 0.225 0.232 63 11.166 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 64 11.173 0.331 0.238 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.230 0.234 65 11.170 0.331 0.237 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 66 11.174 0.329 0.239 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.232 0.233 67 11.173 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.228 68 11.171 0.342 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 69 11.171 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 0.228 0.228 70 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 0.230 0.229 0.230 71 11.177 0.338 0.235 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.006 0.005 0.006 0.233 0.232 0.229 72 11.172 0.343 0.230 1.976 1.980 1.973 1.979 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 0.233 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 0.321 0.244 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 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 0.231 91 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 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 1.975 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 0.201 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 2.136 0.476 0.034 0.172 0.280 0.153 0.123 0.062 0.142 0.153 0.127 0.111 0.143 0.160 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1596 MB siesta: ============================== Begin CG move = 110 ============================== outcoor: Atomic coordinates (fractional): 0.48588979 0.42063215 0.37787863 1 1 O 0.48224019 0.91947751 0.37397965 1 2 O 0.98545056 0.15454890 0.38204480 1 3 O 0.99295429 0.64835558 0.37502688 1 4 O 0.65297744 0.16961316 0.37603881 1 5 O 0.64270155 0.67592472 0.38223813 1 6 O 0.82816201 0.42489104 0.38038145 1 7 O 0.82020248 0.91098430 0.37653775 1 8 O 0.14441062 0.43184678 0.37576478 1 9 O 0.15013571 0.91162399 0.37613241 1 10 O 0.31501141 0.17123642 0.37584578 1 11 O 0.30761385 0.66129493 0.37702083 1 12 O 0.65273229 0.33803961 0.36787865 2 13 Zn 0.65069933 0.83620910 0.36583079 2 14 Zn 0.99440265 0.31993182 0.38413689 2 15 Zn 0.98495841 0.82783523 0.36594542 2 16 Zn 0.31829945 0.33857530 0.36721438 2 17 Zn 0.31787457 0.82992139 0.36693101 2 18 Zn 0.48381177 0.08827987 0.36563275 2 19 Zn 0.48555847 0.58722980 0.36785912 2 20 Zn 0.15173261 0.07916171 0.36747100 2 21 Zn -0.06233721 0.49472737 0.34818924 2 22 Zn 0.81795347 0.07939765 0.36765872 2 23 Zn 0.80735310 0.59717824 0.38913140 2 24 Zn 0.64630119 0.33532914 0.32443354 1 25 O 0.65287993 0.83043182 0.32281649 1 26 O 0.97881571 0.34281048 0.32408897 1 27 O 0.98465120 0.83740766 0.32324071 1 28 O 0.31792373 0.33675363 0.32358067 1 29 O 0.31499696 0.82988509 0.32299772 1 30 O 0.48393040 0.08363244 0.32200168 1 31 O 0.48372788 0.58707123 0.32403709 1 32 O 0.14977192 0.08844923 0.32339071 1 33 O 0.14423380 0.58208176 0.32741949 1 34 O 0.81815249 0.08775242 0.32370411 1 35 O 0.82480380 0.57952704 0.31974758 1 36 O 0.80570837 0.40785567 0.30707747 2 37 Zn 0.81702309 0.92135154 0.30961219 2 38 Zn 0.15115140 0.41285678 0.30938197 2 39 Zn 0.15223034 0.92152368 0.30964578 2 40 Zn 0.48335468 0.42076724 0.30972601 2 41 Zn 0.48360079 0.91336483 0.30967882 2 42 Zn 0.65071852 0.16994474 0.30928031 2 43 Zn 0.65215436 0.66337429 0.30925150 2 44 Zn 0.31769538 0.17054473 0.30916516 2 45 Zn 0.31623739 0.66392328 0.30921741 2 46 Zn 0.98380743 0.17212312 0.30963191 2 47 Zn 0.98502387 0.67721337 0.30758393 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 0.16087797 0.58623267 0.36722247 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: 111 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = -0.0000 0.0000 -7.3165 D Electric field for dipole correction = 0.000000 -0.000000 0.002022 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117982.8672 -117982.8655 -117982.9502 0.0052 -5.0776 Dipole moment in unit cell = -0.0000 0.0000 -6.9805 D Electric field for dipole correction = 0.000000 -0.000000 0.001929 Ry/Bohr/e siesta: 2 -117982.8978 -117982.8693 -117982.9537 0.0747 -5.1084 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 -117982.8670 -117982.8657 -117982.9578 0.0014 -5.0789 Dipole moment in unit cell = -0.0000 0.0000 -7.3065 D Electric field for dipole correction = 0.000000 -0.000000 0.002020 Ry/Bohr/e siesta: 4 -117982.8670 -117982.8658 -117982.9504 0.0014 -5.0790 Dipole moment in unit cell = -0.0000 0.0000 -7.3122 D Electric field for dipole correction = 0.000000 -0.000000 0.002021 Ry/Bohr/e siesta: 5 -117982.8670 -117982.8658 -117982.9505 0.0010 -5.0787 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: 6 -117982.8669 -117982.8662 -117982.9507 0.0010 -5.0789 Dipole moment in unit cell = -0.0000 0.0000 -7.3104 D Electric field for dipole correction = 0.000000 -0.000000 0.002021 Ry/Bohr/e siesta: 7 -117982.8669 -117982.8663 -117982.9509 0.0008 -5.0791 Dipole moment in unit cell = -0.0000 0.0000 -7.3137 D Electric field for dipole correction = 0.000000 -0.000000 0.002022 Ry/Bohr/e siesta: 8 -117982.8669 -117982.8665 -117982.9511 0.0005 -5.0789 Dipole moment in unit cell = -0.0000 0.0000 -7.3110 D Electric field for dipole correction = 0.000000 -0.000000 0.002021 Ry/Bohr/e siesta: 9 -117982.8669 -117982.8667 -117982.9514 0.0005 -5.0792 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: E_KS(eV) = -117982.8668 siesta: Atomic forces (eV/Ang): 1 -0.023395 -0.032600 -0.004781 2 0.022103 0.059710 -0.002374 3 0.015946 0.017304 0.003121 4 0.040651 0.041894 -0.000762 5 0.004781 -0.046006 -0.028650 6 -0.100010 0.054342 -0.009510 7 -0.047525 -0.050790 0.033125 8 0.028696 0.012038 -0.045688 9 0.029768 -0.000140 0.020672 10 -0.017285 0.020129 -0.012476 11 0.022967 -0.067372 0.009095 12 0.063674 0.044726 -0.000733 13 -0.035000 -0.000062 0.020472 14 -0.007147 -0.000451 -0.007510 15 -0.037820 -0.043489 0.036350 16 -0.021285 0.002025 -0.060448 17 -0.001921 0.034144 0.002217 18 -0.015930 0.002402 -0.016714 19 0.023873 -0.005991 0.031011 20 0.000173 0.037345 0.006550 21 -0.054929 -0.048766 0.023764 22 -0.100445 -0.119666 0.006352 23 0.022729 0.002398 0.039466 24 0.035773 -0.006241 -0.025686 25 0.008870 -0.018460 -0.012702 26 -0.000006 0.002550 0.031989 27 -0.002603 0.044837 0.004770 28 0.004519 -0.031638 -0.049630 29 -0.010204 0.012603 0.021824 30 0.005210 -0.001259 -0.002495 31 0.002938 -0.007741 -0.003037 32 0.039524 -0.015823 0.019650 33 0.007684 0.000434 0.015967 34 0.016682 0.051709 0.017032 35 0.015882 0.011794 -0.040154 36 0.020179 0.021997 -0.018167 37 0.027533 -0.037078 -0.008583 38 -0.022231 -0.007510 -0.002405 39 0.019066 0.006882 -0.021238 40 -0.005467 -0.006566 0.013276 41 0.017652 -0.018676 -0.026308 42 0.023185 0.003499 0.014314 43 -0.011939 -0.010790 0.014309 44 0.007036 -0.002010 -0.046574 45 0.007439 0.005544 0.014291 46 0.010786 -0.025987 0.002619 47 0.004599 0.010927 0.017700 48 0.016236 -0.025285 0.000468 49 -0.035700 -0.066347 -0.745006 50 0.027681 0.018666 0.304108 51 -0.002700 0.133228 0.434196 52 -0.018689 0.005205 0.302890 53 0.033362 0.066431 0.403320 54 -0.008764 -0.041384 0.263331 55 0.058288 0.126284 0.560843 56 0.013024 -0.068924 0.535220 57 -0.019019 0.151120 0.618339 58 0.171115 0.026543 0.131829 59 -0.040105 0.095627 0.480965 60 -0.143383 -0.144794 0.730376 61 -0.021022 0.028399 0.090013 62 -0.100272 0.084547 0.120465 63 -0.011451 0.011113 0.157968 64 0.061454 0.061412 0.026258 65 0.037964 0.034940 0.103931 66 0.054346 0.024727 -0.078667 67 0.053835 -0.114264 -0.082823 68 0.023457 0.051093 -0.015004 69 0.029015 -0.121492 -0.122318 70 0.005702 0.110648 -0.108530 71 -0.104957 -0.123878 -0.215515 72 -0.027325 -0.016542 -0.001328 73 0.008014 0.007476 -0.050447 74 0.025093 -0.002240 0.005538 75 0.003411 0.007469 -0.056617 76 -0.006563 0.009670 -0.028541 77 -0.006688 0.004979 -0.054494 78 -0.011086 0.002709 -0.007229 79 -0.008044 0.020877 0.011841 80 -0.007542 -0.017825 0.008183 81 0.000837 0.024671 0.028866 82 -0.000250 -0.016565 0.017124 83 0.004919 0.017058 0.009741 84 0.008654 -0.007416 -0.005257 85 0.000054 0.021332 0.097662 86 0.002053 0.044441 0.069309 87 0.002900 0.030369 0.110363 88 0.006113 0.039931 0.087787 89 -0.005160 0.024428 0.108353 90 -0.010771 0.046296 0.105502 91 0.007927 -0.021753 -0.109799 92 0.003132 -0.010038 -0.104028 93 -0.007174 -0.024487 -0.116405 94 -0.008032 -0.013783 -0.103096 95 -0.001437 -0.020072 -0.106926 96 0.004500 -0.005878 -0.094825 97 -0.001142 0.024529 0.151810 98 -0.001316 0.019344 0.157072 99 -0.000181 0.026740 0.156121 100 0.000087 0.020127 0.160117 101 0.001886 0.024018 0.151843 102 0.002799 0.017939 0.157769 103 0.003415 -0.015845 0.018987 104 0.003989 -0.019076 0.012876 105 -0.001144 -0.016430 0.013234 106 -0.001783 -0.019418 0.009517 107 -0.002144 -0.014857 0.017489 108 -0.001136 -0.018305 0.016276 109 0.000217 -0.171690 -0.166873 110 -0.000064 -0.168945 -0.170339 111 0.001571 -0.170172 -0.168105 112 0.001229 -0.167754 -0.171547 113 -0.002784 -0.170251 -0.168781 114 -0.001928 -0.168083 -0.172238 115 0.000021 0.067469 -0.204628 116 -0.001569 0.072125 -0.203793 117 -0.002046 0.066650 -0.201534 118 -0.001604 0.070511 -0.202910 119 0.001813 0.064828 -0.203652 120 0.001358 0.071330 -0.202377 121 -0.000198 0.067796 -0.342487 122 -0.000162 0.066039 -0.339261 123 0.000624 0.068913 -0.336429 124 0.000620 0.066791 -0.335763 125 -0.000491 0.067088 -0.349914 126 -0.000252 0.064842 -0.350390 127 -0.000061 -0.029985 -0.205404 128 0.000077 -0.030642 -0.207616 129 0.000127 -0.030747 -0.210311 130 -0.000021 -0.031025 -0.209860 131 -0.000065 -0.028839 -0.197050 132 -0.000131 -0.028895 -0.196052 133 -0.115560 -0.070086 -0.094561 ---------------------------------------- Tot -0.024217 -0.059123 -0.897517 ---------------------------------------- Max 0.745006 Res 0.116349 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.119666 constrained Stress-tensor-Voigt (kbar): -18.22 -17.24 -8.51 -0.12 -0.53 -0.07 (Free)E + p*V (eV/cell) -117934.4491 Target enthalpy (eV/cell) -117982.9515 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 1.849 -0.027 1.632 1.893 1.671 -0.077 -0.139 -0.079 0.007 0.006 0.004 0.006 0.006 2 6.738 1.846 -0.025 1.648 1.880 1.649 -0.078 -0.134 -0.076 0.006 0.006 0.003 0.006 0.007 3 6.757 1.849 -0.029 1.650 1.913 1.631 -0.071 -0.133 -0.080 0.007 0.005 0.004 0.005 0.007 4 6.769 1.806 -0.020 1.715 1.808 1.722 -0.095 -0.099 -0.094 0.007 0.006 0.004 0.003 0.005 5 6.734 1.851 -0.027 1.655 1.891 1.624 -0.076 -0.136 -0.076 0.006 0.006 0.003 0.006 0.006 6 6.763 1.845 -0.029 1.655 1.878 1.672 -0.082 -0.126 -0.077 0.007 0.005 0.004 0.005 0.006 7 6.787 1.874 -0.047 1.702 1.805 1.728 -0.096 -0.110 -0.100 0.007 0.006 0.005 0.006 0.008 8 6.749 1.853 -0.029 1.664 1.894 1.631 -0.081 -0.138 -0.074 0.007 0.006 0.004 0.006 0.006 9 6.766 1.790 -0.012 1.715 1.835 1.689 -0.088 -0.100 -0.088 0.003 0.004 0.003 0.005 0.009 10 6.745 1.846 -0.025 1.677 1.882 1.627 -0.079 -0.136 -0.075 0.006 0.006 0.004 0.006 0.007 11 6.737 1.850 -0.027 1.656 1.899 1.621 -0.075 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 12 6.791 1.797 -0.014 1.684 1.843 1.720 -0.079 -0.100 -0.087 0.007 0.005 0.004 0.005 0.004 25 6.804 1.860 -0.043 1.756 1.749 1.753 -0.101 -0.107 -0.097 0.007 0.008 0.006 0.008 0.006 26 6.798 1.861 -0.042 1.744 1.753 1.756 -0.100 -0.107 -0.101 0.006 0.007 0.005 0.008 0.007 27 6.800 1.872 -0.048 1.718 1.810 1.731 -0.104 -0.117 -0.097 0.009 0.006 0.007 0.006 0.006 28 6.810 1.859 -0.042 1.750 1.758 1.761 -0.098 -0.108 -0.104 0.006 0.008 0.006 0.008 0.007 29 6.806 1.858 -0.041 1.752 1.760 1.750 -0.101 -0.109 -0.098 0.007 0.008 0.006 0.008 0.006 30 6.793 1.857 -0.038 1.740 1.757 1.749 -0.097 -0.107 -0.100 0.006 0.007 0.005 0.008 0.007 31 6.794 1.860 -0.040 1.749 1.748 1.749 -0.100 -0.107 -0.099 0.006 0.008 0.005 0.007 0.006 32 6.801 1.857 -0.040 1.753 1.764 1.739 -0.100 -0.108 -0.097 0.007 0.007 0.006 0.008 0.006 33 6.793 1.860 -0.041 1.748 1.755 1.740 -0.098 -0.107 -0.098 0.006 0.007 0.005 0.007 0.006 34 6.768 1.824 -0.025 1.769 1.705 1.759 -0.101 -0.084 -0.106 0.006 0.004 0.007 0.005 0.006 35 6.793 1.860 -0.041 1.746 1.753 1.744 -0.097 -0.107 -0.098 0.006 0.007 0.005 0.007 0.006 36 6.815 1.860 -0.046 1.738 1.824 1.730 -0.106 -0.115 -0.103 0.007 0.006 0.006 0.006 0.008 49 6.839 1.856 -0.046 1.781 1.759 1.774 -0.110 -0.102 -0.109 0.007 0.008 0.006 0.008 0.007 50 6.819 1.855 -0.042 1.768 1.752 1.764 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.820 1.855 -0.042 1.767 1.751 1.768 -0.104 -0.103 -0.105 0.007 0.008 0.006 0.008 0.007 52 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 53 6.818 1.855 -0.042 1.765 1.754 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 54 6.819 1.855 -0.042 1.768 1.753 1.763 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.812 1.856 -0.041 1.756 1.757 1.761 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.814 1.855 -0.041 1.757 1.763 1.759 -0.102 -0.109 -0.101 0.007 0.008 0.006 0.008 0.007 57 6.810 1.856 -0.041 1.757 1.755 1.759 -0.101 -0.107 -0.101 0.006 0.007 0.006 0.008 0.007 58 6.826 1.856 -0.043 1.769 1.756 1.771 -0.105 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.813 1.856 -0.041 1.758 1.758 1.760 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 60 6.811 1.855 -0.041 1.761 1.751 1.760 -0.102 -0.106 -0.101 0.007 0.008 0.006 0.007 0.007 73 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 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 1.765 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 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 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 -0.042 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 -0.041 1.766 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 1.748 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 1.766 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 -0.042 1.765 1.749 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 1.773 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 1.736 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 0.356 0.223 1.965 1.978 1.968 1.979 1.959 0.009 0.007 0.009 0.007 0.009 0.229 0.227 0.222 14 11.139 0.319 0.249 1.960 1.971 1.962 1.971 1.956 0.010 0.009 0.011 0.010 0.010 0.227 0.240 0.233 15 11.162 0.416 0.225 1.967 1.982 1.968 1.989 1.964 0.011 0.006 0.003 0.003 0.009 0.234 0.180 0.205 16 11.131 0.322 0.245 1.955 1.979 1.966 1.975 1.967 0.010 0.007 0.010 0.008 0.010 0.216 0.230 0.232 17 11.136 0.332 0.240 1.963 1.976 1.967 1.979 1.959 0.010 0.008 0.010 0.007 0.010 0.224 0.228 0.223 18 11.114 0.306 0.256 1.952 1.977 1.964 1.975 1.960 0.011 0.008 0.010 0.008 0.011 0.220 0.229 0.227 19 11.136 0.330 0.243 1.952 1.975 1.960 1.973 1.957 0.011 0.009 0.011 0.009 0.011 0.230 0.233 0.230 20 11.131 0.316 0.247 1.971 1.975 1.972 1.977 1.952 0.009 0.007 0.010 0.007 0.010 0.224 0.232 0.222 21 11.139 0.331 0.242 1.947 1.974 1.966 1.973 1.964 0.010 0.009 0.011 0.008 0.011 0.233 0.235 0.224 22 11.134 0.098 0.399 1.975 1.977 1.981 1.975 1.977 0.006 0.007 0.004 0.005 0.006 0.250 0.240 0.232 23 11.140 0.334 0.239 1.950 1.974 1.966 1.974 1.963 0.010 0.009 0.011 0.008 0.011 0.231 0.234 0.225 24 11.152 0.426 0.215 1.970 1.986 1.970 1.981 1.967 0.009 0.004 0.002 0.006 0.011 0.213 0.169 0.223 37 11.189 0.281 0.288 1.977 1.979 1.969 1.976 1.974 0.004 0.004 0.006 0.005 0.006 0.236 0.242 0.243 38 11.180 0.363 0.222 1.973 1.978 1.972 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.234 0.225 0.229 39 11.185 0.349 0.237 1.976 1.979 1.973 1.977 1.976 0.005 0.005 0.008 0.006 0.006 0.223 0.224 0.242 40 11.182 0.364 0.221 1.973 1.978 1.972 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.234 0.225 0.229 41 11.187 0.357 0.227 1.976 1.977 1.974 1.978 1.973 0.005 0.005 0.007 0.005 0.006 0.232 0.227 0.236 42 11.178 0.367 0.218 1.974 1.979 1.973 1.979 1.974 0.006 0.005 0.008 0.005 0.007 0.231 0.223 0.230 43 11.193 0.375 0.217 1.974 1.978 1.974 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.231 0.223 0.236 44 11.187 0.375 0.214 1.975 1.980 1.974 1.979 1.971 0.006 0.005 0.008 0.006 0.007 0.231 0.227 0.229 45 11.188 0.374 0.217 1.974 1.978 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.232 0.222 0.234 46 11.187 0.379 0.216 1.978 1.978 1.972 1.977 1.973 0.006 0.006 0.009 0.007 0.006 0.234 0.220 0.227 47 11.201 0.386 0.211 1.973 1.980 1.974 1.978 1.976 0.006 0.005 0.008 0.006 0.006 0.225 0.229 0.238 48 11.174 0.337 0.242 1.977 1.977 1.972 1.980 1.975 0.006 0.006 0.008 0.006 0.005 0.238 0.226 0.222 61 11.172 0.332 0.236 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.229 0.233 62 11.158 0.320 0.242 1.976 1.979 1.973 1.980 1.975 0.005 0.005 0.007 0.005 0.005 0.228 0.225 0.232 63 11.166 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 64 11.173 0.331 0.237 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.230 0.234 65 11.170 0.331 0.237 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 66 11.174 0.329 0.239 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.232 0.233 67 11.173 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.228 68 11.171 0.342 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 69 11.171 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 0.228 0.228 70 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 0.230 0.229 0.230 71 11.177 0.338 0.235 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.006 0.005 0.006 0.233 0.232 0.229 72 11.172 0.343 0.230 1.976 1.980 1.973 1.979 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 0.233 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 0.321 0.244 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 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 0.231 91 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 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 1.975 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 0.201 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 2.137 0.476 0.034 0.172 0.280 0.153 0.123 0.062 0.142 0.153 0.128 0.111 0.143 0.160 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 40. Mean atomic displacement = 0.0066 * Maximum dynamic memory allocated = 1598 MB siesta: ============================== Begin CG move = 111 ============================== outcoor: Atomic coordinates (fractional): 0.48589811 0.42039032 0.37791150 1 1 O 0.48240088 0.91968998 0.37400336 1 2 O 0.98557204 0.15448904 0.38212205 1 3 O 0.99289044 0.64847389 0.37497734 1 4 O 0.65352244 0.16940784 0.37604092 1 5 O 0.64211259 0.67622150 0.38225507 1 6 O 0.82755659 0.42437747 0.38047429 1 7 O 0.82054262 0.91101323 0.37647886 1 8 O 0.14410917 0.43185341 0.37566692 1 9 O 0.14969664 0.91159595 0.37610583 1 10 O 0.31523407 0.17111166 0.37583787 1 11 O 0.30772615 0.66141736 0.37690930 1 12 O 0.65251185 0.33793325 0.36787402 2 13 Zn 0.65073887 0.83615396 0.36585940 2 14 Zn 0.99401197 0.31958980 0.38416114 2 15 Zn 0.98472406 0.82780946 0.36562475 2 16 Zn 0.31813281 0.33881070 0.36717148 2 17 Zn 0.31769794 0.83001447 0.36689856 2 18 Zn 0.48409605 0.08831020 0.36569256 2 19 Zn 0.48558315 0.58735484 0.36785947 2 20 Zn 0.15177422 0.07886953 0.36752307 2 21 Zn -0.06379271 0.49436571 0.34830204 2 22 Zn 0.81823808 0.07932141 0.36771628 2 23 Zn 0.80736249 0.59716761 0.38913744 2 24 Zn 0.64628367 0.33528591 0.32436236 1 25 O 0.65282563 0.83032468 0.32285708 1 26 O 0.97859797 0.34302131 0.32413074 1 27 O 0.98469450 0.83729408 0.32309859 1 28 O 0.31793247 0.33675323 0.32359467 1 29 O 0.31509723 0.82986048 0.32297939 1 30 O 0.48392146 0.08357378 0.32200575 1 31 O 0.48462952 0.58670549 0.32412465 1 32 O 0.14982774 0.08834414 0.32342714 1 33 O 0.14465050 0.58245973 0.32735606 1 34 O 0.81820369 0.08766998 0.32363384 1 35 O 0.82529710 0.57975229 0.31964499 1 36 O 0.80611573 0.40750184 0.30706942 2 37 Zn 0.81670957 0.92137183 0.30958223 2 38 Zn 0.15120784 0.41292456 0.30940795 2 39 Zn 0.15237600 0.92153176 0.30963413 2 40 Zn 0.48345112 0.42058436 0.30966768 2 41 Zn 0.48380941 0.91339085 0.30970948 2 42 Zn 0.65064921 0.16996621 0.30926657 2 43 Zn 0.65247636 0.66329073 0.30917843 2 44 Zn 0.31767877 0.17040816 0.30918397 2 45 Zn 0.31745146 0.66376152 0.30922766 2 46 Zn 0.98384915 0.17212213 0.30965402 2 47 Zn 0.98542867 0.67706602 0.30755007 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 0.16042805 0.58615740 0.36702270 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: 112 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = -0.0000 0.0000 -7.3366 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 -117982.8738 -117982.8909 -117982.9756 0.0314 -5.0771 Dipole moment in unit cell = -0.0000 0.0000 -6.8514 D Electric field for dipole correction = 0.000000 -0.000000 0.001894 Ry/Bohr/e siesta: 2 -117982.9928 -117982.8712 -117982.9554 0.3679 -5.0947 Dipole moment in unit cell = -0.0000 0.0000 -7.3163 D Electric field for dipole correction = 0.000000 -0.000000 0.002022 Ry/Bohr/e siesta: 3 -117982.8728 -117982.8900 -117982.9871 0.0296 -5.0796 Dipole moment in unit cell = -0.0000 0.0000 -7.3164 D Electric field for dipole correction = 0.000000 -0.000000 0.002022 Ry/Bohr/e siesta: 4 -117982.8728 -117982.8899 -117982.9748 0.0292 -5.0797 Dipole moment in unit cell = -0.0000 0.0000 -7.3246 D Electric field for dipole correction = 0.000000 -0.000000 0.002025 Ry/Bohr/e siesta: 5 -117982.8735 -117982.8813 -117982.9663 0.0154 -5.0803 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: 6 -117982.8735 -117982.8762 -117982.9600 0.0074 -5.0816 Dipole moment in unit cell = -0.0000 0.0000 -7.3129 D Electric field for dipole correction = 0.000000 -0.000000 0.002021 Ry/Bohr/e siesta: 7 -117982.8731 -117982.8759 -117982.9599 0.0069 -5.0818 Dipole moment in unit cell = -0.0000 0.0000 -7.3162 D Electric field for dipole correction = 0.000000 -0.000000 0.002022 Ry/Bohr/e siesta: 8 -117982.8724 -117982.8735 -117982.9578 0.0046 -5.0792 Dipole moment in unit cell = -0.0000 0.0000 -7.3090 D Electric field for dipole correction = 0.000000 -0.000000 0.002020 Ry/Bohr/e siesta: 9 -117982.8722 -117982.8731 -117982.9579 0.0038 -5.0794 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 -117982.8722 -117982.8730 -117982.9580 0.0016 -5.0795 Dipole moment in unit cell = -0.0000 0.0000 -7.3148 D Electric field for dipole correction = 0.000000 -0.000000 0.002022 Ry/Bohr/e siesta: 11 -117982.8723 -117982.8724 -117982.9574 0.0019 -5.0786 Dipole moment in unit cell = -0.0000 0.0000 -7.3151 D Electric field for dipole correction = 0.000000 -0.000000 0.002022 Ry/Bohr/e siesta: 12 -117982.8724 -117982.8724 -117982.9571 0.0022 -5.0786 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: 13 -117982.8725 -117982.8721 -117982.9568 0.0005 -5.0789 Dipole moment in unit cell = -0.0000 0.0000 -7.3146 D Electric field for dipole correction = 0.000000 -0.000000 0.002022 Ry/Bohr/e siesta: 14 -117982.8725 -117982.8721 -117982.9567 0.0003 -5.0789 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: E_KS(eV) = -117982.8721 siesta: Atomic forces (eV/Ang): 1 -0.038834 0.020150 -0.011215 2 -0.015865 0.015126 -0.007487 3 0.025448 -0.027735 -0.008631 4 0.002381 0.025669 -0.013425 5 -0.032263 -0.011313 -0.027711 6 0.032615 -0.010979 0.033498 7 -0.019825 -0.003050 0.044928 8 -0.004289 -0.009193 -0.042706 9 -0.006026 -0.021573 0.035303 10 0.002304 -0.028705 -0.013611 11 0.000498 -0.028914 -0.000721 12 -0.055148 -0.025972 -0.032114 13 -0.032292 -0.020642 0.007332 14 -0.001458 0.037576 -0.018557 15 0.034860 0.085806 0.025379 16 0.020906 -0.003916 0.072333 17 0.010700 -0.039860 0.030543 18 0.023155 0.017145 -0.008620 19 0.011578 0.007523 -0.001711 20 -0.019396 -0.033318 0.018237 21 -0.040036 0.051872 0.009871 22 -0.182837 -0.054284 0.003115 23 0.011733 0.006138 -0.003058 24 -0.047778 0.044215 -0.027012 25 0.025849 -0.016768 0.018420 26 0.011609 -0.006400 0.024312 27 0.040935 0.018439 0.002800 28 -0.008657 -0.000867 -0.067539 29 -0.008016 0.008542 0.006847 30 0.013545 -0.004958 -0.005520 31 0.010606 0.000817 0.004662 32 0.005808 -0.006251 -0.015732 33 -0.005118 0.015097 0.012321 34 0.029879 0.038626 -0.017319 35 0.012118 0.025003 -0.013331 36 -0.002452 -0.037532 0.014668 37 -0.042859 -0.059488 -0.024756 38 0.014632 -0.014118 0.006135 39 -0.001740 0.012696 -0.023461 40 -0.008877 -0.008381 0.007341 41 0.000225 0.017201 -0.001520 42 0.000558 0.000234 -0.000343 43 -0.001474 -0.028088 0.021809 44 -0.015656 0.005470 -0.005271 45 0.008346 0.033644 0.015197 46 -0.115238 -0.007782 0.001639 47 0.010263 0.009819 0.011002 48 0.006454 -0.036002 0.002511 49 -0.038228 -0.066138 -0.750521 50 0.022984 0.016499 0.292317 51 -0.003212 0.131253 0.444724 52 -0.016542 0.007214 0.297046 53 0.031746 0.068298 0.389881 54 -0.005816 -0.043138 0.270102 55 0.056467 0.127279 0.554291 56 0.011217 -0.069006 0.525278 57 -0.016999 0.154371 0.624129 58 0.172109 0.025406 0.106591 59 -0.039994 0.096797 0.486005 60 -0.130727 -0.148629 0.734847 61 -0.020671 0.029067 0.091656 62 -0.092853 0.083061 0.120813 63 -0.011695 0.009875 0.158307 64 0.058348 0.062440 0.017712 65 0.037847 0.034529 0.103653 66 0.052466 0.025823 -0.076374 67 0.049217 -0.116992 -0.084420 68 0.023499 0.052668 -0.012707 69 0.030933 -0.121993 -0.125663 70 0.006596 0.108738 -0.105618 71 -0.100948 -0.126153 -0.217345 72 -0.028799 -0.011218 -0.005678 73 0.007875 0.007544 -0.050525 74 0.023845 -0.002319 0.006080 75 0.003422 0.007549 -0.057148 76 -0.005694 0.009280 -0.026894 77 -0.006601 0.005281 -0.055003 78 -0.010002 0.002516 -0.007659 79 -0.007480 0.021277 0.012555 80 -0.007216 -0.018249 0.007959 81 0.000873 0.024689 0.028319 82 -0.000536 -0.016211 0.016249 83 0.004333 0.017600 0.010545 84 0.008406 -0.008387 -0.004734 85 0.000182 0.021280 0.097860 86 0.002362 0.044757 0.070054 87 0.002811 0.029951 0.110476 88 0.005441 0.040302 0.087631 89 -0.005193 0.023990 0.108478 90 -0.010472 0.046601 0.104333 91 0.007583 -0.021669 -0.109741 92 0.002971 -0.009990 -0.103707 93 -0.006726 -0.024636 -0.116452 94 -0.007623 -0.013770 -0.102971 95 -0.001538 -0.020330 -0.107660 96 0.004276 -0.005634 -0.094670 97 -0.001107 0.024616 0.151809 98 -0.001143 0.019240 0.157183 99 -0.000228 0.026774 0.156021 100 0.000021 0.020054 0.160139 101 0.001881 0.024090 0.151949 102 0.002690 0.017888 0.157952 103 0.003317 -0.015807 0.019093 104 0.003910 -0.019074 0.012895 105 -0.001128 -0.016398 0.013416 106 -0.001726 -0.019481 0.009579 107 -0.002101 -0.014836 0.017493 108 -0.001088 -0.018321 0.016192 109 0.000174 -0.171703 -0.166833 110 -0.000087 -0.168887 -0.170438 111 0.001536 -0.170191 -0.168018 112 0.001208 -0.167739 -0.171504 113 -0.002709 -0.170253 -0.168728 114 -0.001877 -0.168047 -0.172255 115 0.000052 0.067388 -0.204572 116 -0.001537 0.072158 -0.203724 117 -0.002013 0.066584 -0.201582 118 -0.001592 0.070548 -0.202939 119 0.001747 0.064755 -0.203665 120 0.001309 0.071371 -0.202357 121 -0.000177 0.067835 -0.342399 122 -0.000160 0.066031 -0.339163 123 0.000598 0.068937 -0.336342 124 0.000601 0.066782 -0.335680 125 -0.000488 0.067117 -0.349844 126 -0.000257 0.064828 -0.350317 127 -0.000059 -0.029992 -0.205481 128 0.000079 -0.030653 -0.207690 129 0.000127 -0.030755 -0.210391 130 -0.000018 -0.031037 -0.209930 131 -0.000065 -0.028849 -0.197132 132 -0.000132 -0.028910 -0.196121 133 0.012222 -0.005185 -0.033948 ---------------------------------------- Tot -0.275104 0.083071 -0.826105 ---------------------------------------- Max 0.750521 Res 0.116052 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.182837 constrained Stress-tensor-Voigt (kbar): -18.17 -17.25 -8.61 -0.07 -0.54 -0.06 (Free)E + p*V (eV/cell) -117934.3945 Target enthalpy (eV/cell) -117982.9567 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 1.849 -0.027 1.631 1.893 1.671 -0.077 -0.139 -0.078 0.007 0.006 0.004 0.006 0.006 2 6.737 1.846 -0.025 1.648 1.880 1.649 -0.078 -0.134 -0.076 0.006 0.006 0.003 0.006 0.007 3 6.758 1.849 -0.029 1.650 1.913 1.632 -0.071 -0.133 -0.080 0.007 0.005 0.004 0.005 0.007 4 6.769 1.806 -0.020 1.715 1.807 1.722 -0.095 -0.098 -0.094 0.007 0.006 0.004 0.003 0.005 5 6.735 1.851 -0.027 1.655 1.893 1.623 -0.076 -0.136 -0.076 0.006 0.006 0.003 0.006 0.006 6 6.763 1.846 -0.029 1.655 1.879 1.671 -0.082 -0.127 -0.077 0.007 0.005 0.004 0.005 0.006 7 6.787 1.875 -0.047 1.702 1.804 1.728 -0.096 -0.109 -0.100 0.007 0.006 0.005 0.006 0.008 8 6.749 1.853 -0.029 1.665 1.894 1.631 -0.081 -0.138 -0.074 0.007 0.006 0.004 0.006 0.006 9 6.766 1.791 -0.012 1.716 1.835 1.688 -0.088 -0.100 -0.088 0.003 0.004 0.003 0.005 0.008 10 6.744 1.846 -0.025 1.677 1.882 1.626 -0.079 -0.136 -0.075 0.006 0.006 0.004 0.006 0.007 11 6.736 1.850 -0.026 1.655 1.898 1.620 -0.075 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 12 6.788 1.796 -0.014 1.682 1.845 1.717 -0.079 -0.101 -0.086 0.007 0.005 0.004 0.005 0.004 25 6.804 1.860 -0.043 1.756 1.750 1.752 -0.101 -0.108 -0.097 0.007 0.008 0.006 0.008 0.006 26 6.798 1.861 -0.042 1.744 1.753 1.756 -0.100 -0.107 -0.101 0.006 0.007 0.005 0.008 0.007 27 6.800 1.872 -0.048 1.719 1.810 1.731 -0.104 -0.116 -0.097 0.009 0.006 0.007 0.006 0.006 28 6.812 1.859 -0.042 1.752 1.758 1.762 -0.098 -0.109 -0.104 0.006 0.008 0.006 0.008 0.007 29 6.806 1.858 -0.041 1.753 1.760 1.750 -0.101 -0.109 -0.098 0.007 0.008 0.006 0.008 0.006 30 6.793 1.857 -0.038 1.740 1.757 1.749 -0.097 -0.108 -0.100 0.006 0.007 0.005 0.008 0.007 31 6.793 1.860 -0.040 1.749 1.748 1.749 -0.100 -0.107 -0.098 0.006 0.008 0.005 0.007 0.006 32 6.801 1.857 -0.040 1.753 1.763 1.740 -0.100 -0.108 -0.097 0.007 0.007 0.006 0.008 0.006 33 6.792 1.860 -0.041 1.747 1.755 1.740 -0.097 -0.107 -0.098 0.006 0.007 0.005 0.007 0.006 34 6.769 1.823 -0.025 1.769 1.707 1.759 -0.101 -0.085 -0.106 0.006 0.004 0.007 0.005 0.006 35 6.792 1.860 -0.040 1.745 1.753 1.744 -0.097 -0.107 -0.098 0.006 0.007 0.005 0.007 0.006 36 6.815 1.860 -0.046 1.738 1.822 1.731 -0.106 -0.115 -0.103 0.007 0.006 0.006 0.006 0.008 49 6.840 1.856 -0.046 1.781 1.759 1.774 -0.110 -0.102 -0.109 0.007 0.008 0.006 0.008 0.007 50 6.820 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.820 1.855 -0.042 1.767 1.751 1.768 -0.104 -0.103 -0.105 0.007 0.008 0.006 0.008 0.007 52 6.819 1.855 -0.042 1.768 1.753 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.819 1.855 -0.042 1.766 1.754 1.764 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 54 6.819 1.855 -0.042 1.768 1.753 1.763 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.812 1.856 -0.041 1.756 1.757 1.761 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.815 1.855 -0.041 1.757 1.763 1.759 -0.102 -0.109 -0.101 0.007 0.008 0.006 0.008 0.007 57 6.810 1.856 -0.041 1.757 1.755 1.759 -0.101 -0.107 -0.101 0.006 0.007 0.006 0.008 0.007 58 6.827 1.856 -0.043 1.769 1.756 1.771 -0.106 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 59 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 60 6.811 1.855 -0.041 1.761 1.751 1.760 -0.102 -0.106 -0.101 0.007 0.008 0.006 0.007 0.007 73 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 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 1.765 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 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 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 -0.042 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 -0.041 1.766 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 1.748 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 1.766 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 -0.042 1.765 1.749 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 1.773 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 1.736 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 0.356 0.223 1.965 1.978 1.968 1.979 1.959 0.009 0.007 0.009 0.007 0.009 0.229 0.227 0.222 14 11.139 0.319 0.249 1.960 1.971 1.962 1.971 1.956 0.010 0.009 0.011 0.010 0.010 0.228 0.240 0.233 15 11.161 0.415 0.226 1.967 1.982 1.968 1.989 1.963 0.011 0.006 0.003 0.003 0.009 0.234 0.180 0.205 16 11.130 0.320 0.246 1.956 1.979 1.966 1.974 1.968 0.010 0.007 0.010 0.008 0.010 0.216 0.230 0.232 17 11.136 0.332 0.240 1.963 1.977 1.967 1.979 1.959 0.010 0.008 0.010 0.007 0.010 0.224 0.228 0.223 18 11.115 0.308 0.255 1.952 1.978 1.964 1.975 1.960 0.011 0.008 0.010 0.008 0.010 0.220 0.229 0.227 19 11.136 0.330 0.243 1.952 1.975 1.960 1.973 1.957 0.011 0.009 0.011 0.009 0.011 0.230 0.233 0.230 20 11.130 0.315 0.247 1.971 1.975 1.972 1.977 1.952 0.009 0.007 0.010 0.007 0.010 0.224 0.232 0.222 21 11.139 0.331 0.242 1.947 1.974 1.966 1.974 1.964 0.010 0.009 0.011 0.008 0.011 0.233 0.235 0.224 22 11.136 0.098 0.400 1.975 1.977 1.981 1.975 1.977 0.006 0.007 0.004 0.005 0.006 0.251 0.241 0.232 23 11.139 0.334 0.240 1.950 1.974 1.966 1.974 1.963 0.010 0.009 0.011 0.008 0.011 0.231 0.234 0.225 24 11.154 0.428 0.214 1.970 1.986 1.970 1.981 1.968 0.009 0.003 0.002 0.006 0.011 0.213 0.168 0.223 37 11.189 0.280 0.288 1.977 1.979 1.969 1.976 1.974 0.004 0.004 0.006 0.005 0.006 0.236 0.243 0.243 38 11.180 0.362 0.222 1.973 1.978 1.972 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.234 0.225 0.229 39 11.185 0.350 0.236 1.976 1.979 1.973 1.977 1.976 0.005 0.005 0.008 0.006 0.006 0.223 0.224 0.242 40 11.181 0.363 0.221 1.972 1.978 1.972 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.234 0.225 0.229 41 11.186 0.355 0.228 1.976 1.977 1.974 1.978 1.973 0.005 0.005 0.007 0.005 0.006 0.232 0.227 0.236 42 11.179 0.367 0.218 1.974 1.979 1.973 1.979 1.974 0.006 0.005 0.008 0.005 0.007 0.231 0.223 0.230 43 11.193 0.374 0.218 1.974 1.978 1.974 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.232 0.223 0.236 44 11.187 0.374 0.214 1.975 1.980 1.974 1.979 1.971 0.006 0.005 0.008 0.006 0.007 0.231 0.227 0.229 45 11.188 0.374 0.216 1.974 1.978 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.232 0.222 0.234 46 11.188 0.380 0.216 1.978 1.978 1.972 1.977 1.973 0.006 0.006 0.009 0.007 0.006 0.234 0.220 0.227 47 11.202 0.387 0.210 1.973 1.980 1.974 1.978 1.976 0.006 0.005 0.008 0.006 0.006 0.225 0.229 0.238 48 11.171 0.334 0.243 1.977 1.977 1.972 1.980 1.975 0.006 0.006 0.007 0.006 0.005 0.238 0.225 0.222 61 11.172 0.332 0.236 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.229 0.233 62 11.158 0.319 0.242 1.976 1.979 1.973 1.980 1.975 0.005 0.005 0.007 0.005 0.005 0.228 0.225 0.232 63 11.166 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 64 11.173 0.331 0.238 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.230 0.234 65 11.171 0.331 0.237 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 66 11.174 0.329 0.239 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.232 0.233 67 11.173 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.228 68 11.171 0.342 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 69 11.171 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 0.228 70 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 0.230 0.229 0.230 71 11.177 0.338 0.235 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.006 0.005 0.006 0.233 0.232 0.229 72 11.172 0.343 0.230 1.976 1.980 1.973 1.979 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 0.233 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 0.321 0.244 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 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 0.231 91 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 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 1.975 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 0.201 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 2.139 0.478 0.034 0.173 0.280 0.154 0.123 0.061 0.143 0.153 0.128 0.111 0.143 0.159 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1600 MB siesta: ============================== Begin CG move = 112 ============================== outcoor: Atomic coordinates (fractional): 0.48591143 0.42000340 0.37796410 1 1 O 0.48265797 0.92002993 0.37404130 1 2 O 0.98576640 0.15439327 0.38224565 1 3 O 0.99278828 0.64866318 0.37489808 1 4 O 0.65439443 0.16907932 0.37604431 1 5 O 0.64117025 0.67669636 0.38228216 1 6 O 0.82658793 0.42355575 0.38062284 1 7 O 0.82108683 0.91105950 0.37638464 1 8 O 0.14362686 0.43186401 0.37551034 1 9 O 0.14899412 0.91155109 0.37606330 1 10 O 0.31559033 0.17091205 0.37582522 1 11 O 0.30790584 0.66161324 0.37673086 1 12 O 0.65215915 0.33776306 0.36786660 2 13 Zn 0.65080214 0.83606573 0.36590518 2 14 Zn 0.99338687 0.31904258 0.38419995 2 15 Zn 0.98434911 0.82776823 0.36511167 2 16 Zn 0.31786618 0.33918735 0.36710284 2 17 Zn 0.31741535 0.83016340 0.36684664 2 18 Zn 0.48455090 0.08835873 0.36578825 2 19 Zn 0.48562265 0.58755491 0.36786003 2 20 Zn 0.15184080 0.07840205 0.36760637 2 21 Zn -0.06612150 0.49378705 0.34848252 2 22 Zn 0.81869347 0.07919943 0.36780839 2 23 Zn 0.80737751 0.59715061 0.38914710 2 24 Zn 0.64625564 0.33521675 0.32424848 1 25 O 0.65273875 0.83015326 0.32292203 1 26 O 0.97824957 0.34335864 0.32419759 1 27 O 0.98476378 0.83711235 0.32287121 1 28 O 0.31794647 0.33675260 0.32361708 1 29 O 0.31525767 0.82982110 0.32295006 1 30 O 0.48390717 0.08347993 0.32201225 1 31 O 0.48607214 0.58612030 0.32426473 1 32 O 0.14991707 0.08817601 0.32348543 1 33 O 0.14531722 0.58306448 0.32725457 1 34 O 0.81828562 0.08753807 0.32352140 1 35 O 0.82608637 0.58011268 0.31948083 1 36 O 0.80676750 0.40693572 0.30705655 2 37 Zn 0.81620794 0.92140429 0.30953430 2 38 Zn 0.15129813 0.41303301 0.30944952 2 39 Zn 0.15260904 0.92154469 0.30961549 2 40 Zn 0.48360544 0.42029176 0.30957434 2 41 Zn 0.48414322 0.91343250 0.30975854 2 42 Zn 0.65053831 0.17000056 0.30924460 2 43 Zn 0.65299157 0.66315704 0.30906151 2 44 Zn 0.31765219 0.17018965 0.30921407 2 45 Zn 0.31939398 0.66350270 0.30924405 2 46 Zn 0.98391591 0.17212055 0.30968941 2 47 Zn 0.98607635 0.67683027 0.30749589 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 0.15970816 0.58603695 0.36670307 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: 113 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = -0.0000 0.0000 -7.3269 D Electric field for dipole correction = 0.000000 -0.000000 0.002025 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117982.8617 -117982.8905 -117982.9751 0.0210 -5.0782 Dipole moment in unit cell = -0.0000 0.0000 -7.2140 D Electric field for dipole correction = 0.000000 -0.000000 0.001994 Ry/Bohr/e siesta: 2 -117983.1098 -117982.8468 -117982.9311 0.7921 -5.0175 Dipole moment in unit cell = -0.0000 0.0000 -7.3188 D Electric field for dipole correction = 0.000000 -0.000000 0.002023 Ry/Bohr/e siesta: 3 -117982.8602 -117982.8889 -117982.9748 0.0199 -5.0797 Dipole moment in unit cell = -0.0000 0.0000 -7.3185 D Electric field for dipole correction = 0.000000 -0.000000 0.002023 Ry/Bohr/e siesta: 4 -117982.8600 -117982.8882 -117982.9732 0.0195 -5.0799 Dipole moment in unit cell = -0.0000 0.0000 -7.3506 D Electric field for dipole correction = 0.000000 -0.000000 0.002032 Ry/Bohr/e siesta: 5 -117982.8606 -117982.8741 -117982.9591 0.0127 -5.0793 Dipole moment in unit cell = -0.0000 0.0000 -7.3399 D Electric field for dipole correction = 0.000000 -0.000000 0.002029 Ry/Bohr/e siesta: 6 -117982.8604 -117982.8702 -117982.9533 0.0084 -5.0809 Dipole moment in unit cell = -0.0000 0.0000 -7.3198 D Electric field for dipole correction = 0.000000 -0.000000 0.002023 Ry/Bohr/e siesta: 7 -117982.8603 -117982.8644 -117982.9478 0.0056 -5.0834 Dipole moment in unit cell = -0.0000 0.0000 -7.3341 D Electric field for dipole correction = 0.000000 -0.000000 0.002027 Ry/Bohr/e siesta: 8 -117982.8596 -117982.8614 -117982.9455 0.0079 -5.0799 Dipole moment in unit cell = -0.0000 0.0000 -7.3257 D Electric field for dipole correction = 0.000000 -0.000000 0.002025 Ry/Bohr/e siesta: 9 -117982.8592 -117982.8603 -117982.9444 0.0054 -5.0802 Dipole moment in unit cell = -0.0000 0.0000 -7.3083 D Electric field for dipole correction = 0.000000 -0.000000 0.002020 Ry/Bohr/e siesta: 10 -117982.8587 -117982.8593 -117982.9439 0.0025 -5.0806 Dipole moment in unit cell = -0.0000 0.0000 -7.3109 D Electric field for dipole correction = 0.000000 -0.000000 0.002021 Ry/Bohr/e siesta: 11 -117982.8585 -117982.8588 -117982.9439 0.0015 -5.0799 Dipole moment in unit cell = -0.0000 0.0000 -7.3179 D Electric field for dipole correction = 0.000000 -0.000000 0.002023 Ry/Bohr/e siesta: 12 -117982.8586 -117982.8584 -117982.9434 0.0028 -5.0788 Dipole moment in unit cell = -0.0000 0.0000 -7.3207 D Electric field for dipole correction = 0.000000 -0.000000 0.002023 Ry/Bohr/e siesta: 13 -117982.8587 -117982.8580 -117982.9428 0.0012 -5.0785 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: 14 -117982.8588 -117982.8580 -117982.9426 0.0008 -5.0785 Dipole moment in unit cell = -0.0000 0.0000 -7.3198 D Electric field for dipole correction = 0.000000 -0.000000 0.002023 Ry/Bohr/e siesta: 15 -117982.8588 -117982.8581 -117982.9426 0.0007 -5.0789 Dipole moment in unit cell = -0.0000 0.0000 -7.3191 D Electric field for dipole correction = 0.000000 -0.000000 0.002023 Ry/Bohr/e siesta: 16 -117982.8587 -117982.8581 -117982.9426 0.0014 -5.0792 Dipole moment in unit cell = -0.0000 0.0000 -7.3173 D Electric field for dipole correction = 0.000000 -0.000000 0.002023 Ry/Bohr/e siesta: 17 -117982.8587 -117982.8582 -117982.9428 0.0003 -5.0796 Dipole moment in unit cell = -0.0000 0.0000 -7.3175 D Electric field for dipole correction = 0.000000 -0.000000 0.002023 Ry/Bohr/e siesta: E_KS(eV) = -117982.8582 siesta: Atomic forces (eV/Ang): 1 -0.067340 0.103346 -0.021334 2 -0.076910 -0.055900 -0.015576 3 0.042239 -0.104541 -0.031601 4 -0.061478 0.001349 -0.040098 5 -0.092589 0.042305 -0.028478 6 0.245050 -0.114070 0.104020 7 0.024121 0.076629 0.066132 8 -0.055688 -0.046984 -0.037313 9 -0.062947 -0.053678 0.047817 10 0.029143 -0.110367 -0.016923 11 -0.037190 0.029343 -0.015636 12 -0.240344 -0.137112 -0.077052 13 -0.034677 -0.056875 -0.013816 14 0.007756 0.097217 -0.035270 15 0.144914 0.268516 0.005603 16 0.093044 0.000414 0.267199 17 0.031902 -0.144353 0.067970 18 0.087054 0.041913 0.003658 19 -0.017401 0.023779 -0.054860 20 -0.058886 -0.157818 0.037937 21 -0.024556 0.203003 -0.015668 22 -0.115444 0.030570 -0.051737 23 -0.006218 0.005445 -0.076155 24 -0.173121 0.122268 -0.021234 25 0.055977 -0.014123 0.073914 26 0.031253 -0.020818 0.010367 27 0.115320 -0.024539 0.005665 28 -0.029305 0.047575 -0.103638 29 -0.004369 0.002876 -0.019439 30 0.027244 -0.011505 -0.011430 31 0.024724 0.014679 0.017469 32 -0.048424 0.010855 -0.077671 33 -0.026524 0.037419 0.006626 34 0.074471 0.029280 -0.104854 35 0.004272 0.048283 0.029961 36 -0.042778 -0.133799 0.067349 37 -0.146984 -0.074541 -0.057346 38 0.067930 -0.036228 0.023122 39 -0.043412 0.027672 -0.024467 40 -0.016086 -0.015764 -0.002696 41 -0.032647 0.053681 0.043836 42 -0.050315 -0.003210 -0.023239 43 0.012401 -0.057130 0.029943 44 -0.035495 0.024508 0.052816 45 0.012012 0.063564 0.009113 46 -0.312120 0.016766 0.016408 47 0.016568 0.009353 -0.001044 48 0.008360 -0.074564 -0.003318 49 -0.042152 -0.066380 -0.759687 50 0.014867 0.012687 0.272698 51 -0.004144 0.127757 0.462196 52 -0.012984 0.010979 0.286973 53 0.028427 0.072259 0.367087 54 -0.000608 -0.046128 0.281903 55 0.053670 0.128488 0.543422 56 0.007348 -0.068340 0.508592 57 -0.013740 0.159689 0.634095 58 0.173656 0.023891 0.063666 59 -0.039905 0.098390 0.494399 60 -0.109462 -0.154949 0.743133 61 -0.020132 0.029938 0.094594 62 -0.080798 0.080621 0.122276 63 -0.012142 0.008127 0.158706 64 0.053170 0.064225 0.003472 65 0.037775 0.033638 0.102999 66 0.049604 0.027750 -0.072068 67 0.041850 -0.121414 -0.086927 68 0.023145 0.055202 -0.008854 69 0.033948 -0.122847 -0.131120 70 0.008241 0.105613 -0.099848 71 -0.094508 -0.129907 -0.219712 72 -0.030999 -0.002646 -0.012873 73 0.007889 0.007535 -0.050327 74 0.021990 -0.002273 0.007434 75 0.003465 0.007712 -0.057797 76 -0.004204 0.008484 -0.024184 77 -0.006657 0.005495 -0.055618 78 -0.008724 0.002437 -0.008035 79 -0.006519 0.021943 0.013809 80 -0.007014 -0.019015 0.007782 81 0.000748 0.025053 0.027668 82 -0.001045 -0.015796 0.015444 83 0.003441 0.018536 0.012170 84 0.008417 -0.010054 -0.003740 85 0.000431 0.021322 0.098019 86 0.002849 0.045278 0.070654 87 0.002611 0.029266 0.110614 88 0.004503 0.040842 0.087277 89 -0.005254 0.023305 0.108504 90 -0.010024 0.047004 0.102189 91 0.007071 -0.021509 -0.109712 92 0.002723 -0.009859 -0.103496 93 -0.006047 -0.024846 -0.116753 94 -0.006928 -0.013673 -0.103068 95 -0.001679 -0.020810 -0.108997 96 0.003860 -0.005327 -0.094472 97 -0.001058 0.024789 0.151775 98 -0.000944 0.019140 0.157327 99 -0.000292 0.026788 0.155843 100 -0.000075 0.019935 0.160160 101 0.001901 0.024258 0.152093 102 0.002630 0.017833 0.158210 103 0.003199 -0.015785 0.019241 104 0.003765 -0.019109 0.012863 105 -0.001095 -0.016339 0.013717 106 -0.001651 -0.019513 0.009605 107 -0.002011 -0.014851 0.017491 108 -0.001047 -0.018372 0.016015 109 0.000105 -0.171753 -0.166828 110 -0.000131 -0.168801 -0.170668 111 0.001476 -0.170280 -0.168015 112 0.001166 -0.167748 -0.171585 113 -0.002579 -0.170298 -0.168777 114 -0.001782 -0.168028 -0.172435 115 0.000103 0.067292 -0.204539 116 -0.001478 0.072241 -0.203721 117 -0.001953 0.066526 -0.201715 118 -0.001571 0.070660 -0.203057 119 0.001632 0.064675 -0.203736 120 0.001221 0.071474 -0.202395 121 -0.000155 0.067857 -0.342470 122 -0.000141 0.065985 -0.339232 123 0.000565 0.068960 -0.336439 124 0.000562 0.066742 -0.335731 125 -0.000457 0.067143 -0.349963 126 -0.000238 0.064789 -0.350370 127 -0.000054 -0.029976 -0.205408 128 0.000081 -0.030641 -0.207622 129 0.000121 -0.030741 -0.210323 130 -0.000021 -0.031028 -0.209859 131 -0.000059 -0.028838 -0.197066 132 -0.000126 -0.028908 -0.196048 133 0.207202 0.086801 0.066665 ---------------------------------------- Tot -0.480653 0.205262 -0.847479 ---------------------------------------- Max 0.759687 Res 0.124521 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.312120 constrained Stress-tensor-Voigt (kbar): -18.07 -17.26 -8.78 0.01 -0.54 -0.03 (Free)E + p*V (eV/cell) -117934.2875 Target enthalpy (eV/cell) -117982.9428 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 1.850 -0.027 1.631 1.892 1.670 -0.077 -0.139 -0.078 0.007 0.006 0.004 0.006 0.006 2 6.736 1.846 -0.025 1.647 1.880 1.648 -0.077 -0.134 -0.077 0.006 0.006 0.003 0.006 0.007 3 6.759 1.849 -0.029 1.650 1.912 1.633 -0.070 -0.133 -0.081 0.007 0.005 0.004 0.005 0.007 4 6.768 1.806 -0.020 1.715 1.806 1.722 -0.095 -0.098 -0.094 0.007 0.006 0.004 0.003 0.005 5 6.736 1.851 -0.027 1.654 1.895 1.623 -0.077 -0.136 -0.075 0.006 0.006 0.003 0.006 0.006 6 6.763 1.846 -0.029 1.654 1.880 1.671 -0.081 -0.127 -0.077 0.007 0.005 0.004 0.005 0.006 7 6.788 1.875 -0.048 1.701 1.803 1.729 -0.096 -0.109 -0.100 0.007 0.006 0.005 0.006 0.009 8 6.750 1.853 -0.029 1.666 1.894 1.630 -0.081 -0.138 -0.074 0.007 0.006 0.004 0.006 0.006 9 6.765 1.791 -0.012 1.716 1.835 1.687 -0.088 -0.100 -0.088 0.003 0.004 0.003 0.005 0.008 10 6.744 1.846 -0.025 1.677 1.881 1.626 -0.079 -0.136 -0.076 0.006 0.006 0.004 0.006 0.007 11 6.733 1.850 -0.026 1.655 1.897 1.620 -0.076 -0.137 -0.076 0.006 0.006 0.003 0.006 0.006 12 6.784 1.795 -0.013 1.679 1.847 1.712 -0.078 -0.101 -0.084 0.007 0.005 0.004 0.005 0.004 25 6.805 1.860 -0.042 1.756 1.751 1.751 -0.101 -0.108 -0.097 0.007 0.008 0.006 0.008 0.006 26 6.798 1.861 -0.042 1.745 1.753 1.755 -0.100 -0.107 -0.101 0.006 0.007 0.005 0.008 0.007 27 6.800 1.872 -0.048 1.721 1.809 1.730 -0.105 -0.116 -0.097 0.009 0.006 0.007 0.006 0.006 28 6.815 1.859 -0.043 1.754 1.759 1.764 -0.099 -0.109 -0.105 0.006 0.008 0.006 0.008 0.007 29 6.806 1.858 -0.041 1.753 1.759 1.750 -0.101 -0.109 -0.098 0.007 0.008 0.006 0.008 0.006 30 6.793 1.857 -0.038 1.740 1.757 1.748 -0.097 -0.108 -0.100 0.006 0.007 0.005 0.007 0.007 31 6.793 1.860 -0.040 1.748 1.748 1.749 -0.099 -0.107 -0.098 0.006 0.008 0.005 0.007 0.006 32 6.801 1.858 -0.040 1.754 1.762 1.741 -0.101 -0.108 -0.097 0.007 0.008 0.006 0.008 0.006 33 6.792 1.860 -0.041 1.747 1.755 1.740 -0.097 -0.107 -0.098 0.006 0.007 0.005 0.007 0.006 34 6.770 1.821 -0.024 1.769 1.709 1.759 -0.101 -0.085 -0.105 0.006 0.004 0.007 0.005 0.006 35 6.792 1.860 -0.040 1.744 1.755 1.743 -0.097 -0.107 -0.098 0.006 0.007 0.005 0.007 0.006 36 6.814 1.859 -0.045 1.739 1.819 1.732 -0.106 -0.114 -0.102 0.007 0.006 0.006 0.006 0.008 49 6.840 1.856 -0.046 1.781 1.759 1.774 -0.110 -0.102 -0.109 0.007 0.008 0.006 0.008 0.007 50 6.820 1.855 -0.042 1.768 1.753 1.764 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.820 1.855 -0.042 1.767 1.751 1.768 -0.104 -0.103 -0.104 0.007 0.008 0.006 0.008 0.007 52 6.819 1.855 -0.042 1.768 1.753 1.763 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.819 1.855 -0.042 1.766 1.754 1.765 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.007 54 6.818 1.855 -0.041 1.767 1.753 1.763 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.812 1.856 -0.041 1.756 1.757 1.761 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.816 1.855 -0.041 1.758 1.763 1.760 -0.102 -0.109 -0.102 0.007 0.008 0.006 0.008 0.007 57 6.809 1.856 -0.041 1.757 1.755 1.759 -0.101 -0.107 -0.101 0.006 0.007 0.006 0.008 0.007 58 6.828 1.856 -0.043 1.769 1.757 1.771 -0.106 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 59 6.813 1.856 -0.041 1.757 1.758 1.760 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 60 6.811 1.855 -0.041 1.761 1.751 1.760 -0.102 -0.106 -0.101 0.007 0.008 0.006 0.007 0.007 73 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 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 1.765 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 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 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 -0.042 1.766 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 1.748 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 1.768 -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 1.748 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 1.766 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 1.749 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 1.773 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 1.736 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 0.224 1.965 1.978 1.968 1.979 1.959 0.009 0.007 0.009 0.007 0.009 0.229 0.227 0.222 14 11.138 0.318 0.249 1.960 1.971 1.962 1.972 1.956 0.010 0.009 0.011 0.010 0.010 0.228 0.240 0.233 15 11.161 0.415 0.226 1.967 1.982 1.968 1.989 1.963 0.011 0.006 0.003 0.003 0.009 0.234 0.180 0.204 16 11.129 0.316 0.248 1.956 1.978 1.966 1.973 1.968 0.010 0.007 0.010 0.008 0.010 0.217 0.231 0.232 17 11.136 0.333 0.240 1.964 1.977 1.967 1.978 1.959 0.010 0.008 0.010 0.007 0.010 0.224 0.227 0.223 18 11.117 0.310 0.254 1.952 1.978 1.964 1.975 1.960 0.011 0.008 0.010 0.008 0.010 0.221 0.229 0.227 19 11.136 0.330 0.244 1.952 1.975 1.960 1.973 1.956 0.011 0.009 0.011 0.009 0.011 0.230 0.233 0.230 20 11.129 0.314 0.248 1.971 1.975 1.972 1.977 1.952 0.009 0.007 0.010 0.007 0.010 0.224 0.232 0.223 21 11.139 0.331 0.242 1.947 1.974 1.966 1.974 1.964 0.010 0.009 0.011 0.008 0.011 0.233 0.235 0.224 22 11.139 0.099 0.402 1.975 1.976 1.980 1.975 1.977 0.006 0.007 0.005 0.005 0.006 0.251 0.241 0.233 23 11.139 0.333 0.241 1.949 1.974 1.966 1.974 1.962 0.010 0.009 0.011 0.008 0.011 0.231 0.234 0.225 24 11.157 0.432 0.213 1.970 1.986 1.970 1.981 1.968 0.009 0.003 0.002 0.006 0.011 0.213 0.168 0.224 37 11.189 0.278 0.290 1.977 1.979 1.968 1.976 1.974 0.004 0.004 0.006 0.005 0.006 0.236 0.243 0.243 38 11.179 0.361 0.223 1.973 1.978 1.972 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.234 0.225 0.228 39 11.185 0.352 0.235 1.976 1.978 1.973 1.977 1.976 0.005 0.005 0.008 0.006 0.006 0.223 0.223 0.242 40 11.180 0.362 0.222 1.972 1.978 1.972 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.234 0.225 0.229 41 11.185 0.353 0.229 1.976 1.977 1.974 1.978 1.974 0.005 0.005 0.007 0.005 0.006 0.232 0.227 0.236 42 11.179 0.367 0.218 1.974 1.979 1.973 1.979 1.974 0.006 0.005 0.008 0.005 0.007 0.232 0.223 0.230 43 11.193 0.374 0.218 1.974 1.978 1.974 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.232 0.223 0.236 44 11.186 0.374 0.214 1.975 1.979 1.974 1.979 1.971 0.006 0.005 0.008 0.006 0.007 0.232 0.227 0.229 45 11.188 0.375 0.216 1.974 1.978 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.231 0.222 0.234 46 11.189 0.382 0.215 1.978 1.978 1.972 1.976 1.973 0.006 0.006 0.009 0.007 0.006 0.234 0.220 0.227 47 11.203 0.389 0.210 1.973 1.980 1.974 1.979 1.976 0.006 0.005 0.008 0.006 0.007 0.225 0.229 0.238 48 11.166 0.328 0.245 1.977 1.977 1.972 1.979 1.974 0.006 0.006 0.007 0.006 0.005 0.237 0.225 0.222 61 11.172 0.332 0.236 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.229 0.233 62 11.157 0.319 0.242 1.976 1.979 1.974 1.980 1.975 0.005 0.005 0.007 0.005 0.005 0.228 0.225 0.232 63 11.166 0.328 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 0.233 64 11.173 0.330 0.238 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.231 0.234 65 11.171 0.332 0.236 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 66 11.174 0.328 0.239 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.232 0.233 67 11.173 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.228 68 11.171 0.342 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 69 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 0.232 0.229 0.228 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 11.177 0.338 0.235 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.006 0.005 0.006 0.233 0.232 0.229 72 11.172 0.343 0.230 1.976 1.980 1.973 1.979 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 0.233 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 0.321 0.244 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 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 0.231 91 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 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 1.975 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 0.201 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 2.144 0.479 0.033 0.173 0.280 0.155 0.123 0.061 0.143 0.154 0.129 0.112 0.144 0.158 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1602 MB siesta: ============================== Begin CG move = 113 ============================== outcoor: Atomic coordinates (fractional): 0.48589848 0.42037965 0.37791295 1 1 O 0.48240797 0.91969936 0.37400441 1 2 O 0.98557740 0.15448640 0.38212546 1 3 O 0.99288762 0.64847911 0.37497515 1 4 O 0.65354649 0.16939878 0.37604102 1 5 O 0.64208660 0.67623460 0.38225581 1 6 O 0.82752988 0.42435480 0.38047839 1 7 O 0.82055763 0.91101450 0.37647626 1 8 O 0.14409587 0.43185370 0.37566260 1 9 O 0.14967726 0.91159471 0.37610466 1 10 O 0.31524390 0.17110616 0.37583752 1 11 O 0.30773111 0.66142276 0.37690438 1 12 O 0.65250212 0.33792855 0.36787381 2 13 Zn 0.65074062 0.83615153 0.36586066 2 14 Zn 0.99399472 0.31957471 0.38416221 2 15 Zn 0.98471372 0.82780832 0.36561060 2 16 Zn 0.31812545 0.33882109 0.36716959 2 17 Zn 0.31769015 0.83001858 0.36689713 2 18 Zn 0.48410860 0.08831154 0.36569520 2 19 Zn 0.48558424 0.58736036 0.36785949 2 20 Zn 0.15177606 0.07885664 0.36752536 2 21 Zn -0.06385694 0.49434975 0.34830702 2 22 Zn 0.81825064 0.07931805 0.36771882 2 23 Zn 0.80736290 0.59716714 0.38913770 2 24 Zn 0.64628290 0.33528401 0.32435922 1 25 O 0.65282323 0.83031995 0.32285888 1 26 O 0.97858836 0.34303062 0.32413259 1 27 O 0.98469642 0.83728907 0.32309232 1 28 O 0.31793286 0.33675322 0.32359529 1 29 O 0.31510166 0.82985939 0.32297858 1 30 O 0.48392107 0.08357120 0.32200593 1 31 O 0.48466931 0.58668935 0.32412851 1 32 O 0.14983021 0.08833951 0.32342875 1 33 O 0.14466889 0.58247641 0.32735326 1 34 O 0.81820595 0.08766634 0.32363074 1 35 O 0.82531887 0.57976223 0.31964046 1 36 O 0.80613371 0.40748622 0.30706907 2 37 Zn 0.81669573 0.92137273 0.30958091 2 38 Zn 0.15121033 0.41292756 0.30940909 2 39 Zn 0.15238243 0.92153212 0.30963361 2 40 Zn 0.48345538 0.42057629 0.30966510 2 41 Zn 0.48381862 0.91339200 0.30971084 2 42 Zn 0.65064615 0.16996716 0.30926597 2 43 Zn 0.65249058 0.66328704 0.30917520 2 44 Zn 0.31767804 0.17040213 0.30918480 2 45 Zn 0.31750504 0.66375438 0.30922811 2 46 Zn 0.98385099 0.17212209 0.30965500 2 47 Zn 0.98544653 0.67705952 0.30754858 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 0.16040819 0.58615407 0.36701388 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: 114 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = -0.0000 0.0000 -7.2515 D Electric field for dipole correction = 0.000000 -0.000000 0.002004 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117982.8747 -117982.8389 -117982.9235 0.0216 -5.0850 Dipole moment in unit cell = -0.0000 0.0000 -8.8862 D Electric field for dipole correction = 0.000000 -0.000000 0.002456 Ry/Bohr/e siesta: 2 -117983.3147 -117982.8292 -117982.9151 1.1218 -4.7383 Dipole moment in unit cell = -0.0000 0.0000 -7.3066 D Electric field for dipole correction = 0.000000 -0.000000 0.002020 Ry/Bohr/e siesta: 3 -117982.8748 -117982.8395 -117982.9030 0.0207 -5.0793 Dipole moment in unit cell = -0.0000 0.0000 -7.3276 D Electric field for dipole correction = 0.000000 -0.000000 0.002025 Ry/Bohr/e siesta: 4 -117982.8750 -117982.8402 -117982.9246 0.0201 -5.0769 Dipole moment in unit cell = -0.0000 0.0000 -7.2945 D Electric field for dipole correction = 0.000000 -0.000000 0.002016 Ry/Bohr/e siesta: 5 -117982.8735 -117982.8447 -117982.9285 0.0176 -5.0799 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: 6 -117982.8723 -117982.8525 -117982.9374 0.0126 -5.0808 Dipole moment in unit cell = -0.0000 0.0000 -7.3384 D Electric field for dipole correction = 0.000000 -0.000000 0.002028 Ry/Bohr/e siesta: 7 -117982.8726 -117982.8610 -117982.9468 0.0084 -5.0735 Dipole moment in unit cell = -0.0000 0.0000 -7.3115 D Electric field for dipole correction = 0.000000 -0.000000 0.002021 Ry/Bohr/e siesta: 8 -117982.8726 -117982.8633 -117982.9483 0.0051 -5.0773 Dipole moment in unit cell = -0.0000 0.0000 -7.3077 D Electric field for dipole correction = 0.000000 -0.000000 0.002020 Ry/Bohr/e siesta: 9 -117982.8729 -117982.8659 -117982.9509 0.0084 -5.0785 Dipole moment in unit cell = -0.0000 0.0000 -7.3111 D Electric field for dipole correction = 0.000000 -0.000000 0.002021 Ry/Bohr/e siesta: 10 -117982.8730 -117982.8686 -117982.9534 0.0055 -5.0807 Dipole moment in unit cell = -0.0000 0.0000 -7.3150 D Electric field for dipole correction = 0.000000 -0.000000 0.002022 Ry/Bohr/e siesta: 11 -117982.8730 -117982.8688 -117982.9531 0.0036 -5.0803 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: 12 -117982.8726 -117982.8704 -117982.9547 0.0026 -5.0807 Dipole moment in unit cell = -0.0000 0.0000 -7.3140 D Electric field for dipole correction = 0.000000 -0.000000 0.002022 Ry/Bohr/e siesta: 13 -117982.8727 -117982.8707 -117982.9552 0.0023 -5.0803 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: 14 -117982.8724 -117982.8713 -117982.9558 0.0009 -5.0795 Dipole moment in unit cell = -0.0000 0.0000 -7.3133 D Electric field for dipole correction = 0.000000 -0.000000 0.002021 Ry/Bohr/e siesta: 15 -117982.8724 -117982.8714 -117982.9561 0.0017 -5.0800 Dipole moment in unit cell = -0.0000 0.0000 -7.3151 D Electric field for dipole correction = 0.000000 -0.000000 0.002022 Ry/Bohr/e siesta: 16 -117982.8724 -117982.8717 -117982.9565 0.0008 -5.0798 Dipole moment in unit cell = -0.0000 0.0000 -7.3159 D Electric field for dipole correction = 0.000000 -0.000000 0.002022 Ry/Bohr/e siesta: 17 -117982.8724 -117982.8718 -117982.9564 0.0010 -5.0796 Dipole moment in unit cell = -0.0000 0.0000 -7.3155 D Electric field for dipole correction = 0.000000 -0.000000 0.002022 Ry/Bohr/e siesta: 18 -117982.8724 -117982.8719 -117982.9565 0.0003 -5.0796 Dipole moment in unit cell = -0.0000 0.0000 -7.3159 D Electric field for dipole correction = 0.000000 -0.000000 0.002022 Ry/Bohr/e siesta: E_KS(eV) = -117982.8720 siesta: Atomic forces (eV/Ang): 1 -0.041027 0.024308 -0.012071 2 -0.018235 0.012560 -0.007415 3 0.025515 -0.031540 -0.010308 4 0.000429 0.025221 -0.017330 5 -0.036023 -0.009268 -0.028261 6 0.041368 -0.015332 0.035988 7 -0.018563 0.000184 0.045357 8 -0.006790 -0.011077 -0.044441 9 -0.008086 -0.022749 0.037090 10 0.003565 -0.032263 -0.015953 11 -0.000842 -0.026546 -0.000300 12 -0.060705 -0.029928 -0.032966 13 -0.031563 -0.022235 0.007187 14 -0.001605 0.039930 -0.019213 15 0.038509 0.091941 0.024945 16 0.023394 -0.004584 0.082682 17 0.011771 -0.046423 0.032065 18 0.025272 0.017520 -0.007904 19 0.011583 0.008171 -0.004239 20 -0.020494 -0.036865 0.019167 21 -0.040023 0.057204 0.008495 22 -0.181844 -0.050601 0.002442 23 0.012499 0.006391 -0.005062 24 -0.054061 0.046801 -0.024942 25 0.027415 -0.017212 0.021139 26 0.013618 -0.007136 0.022707 27 0.043759 0.015739 0.002379 28 -0.009271 0.000645 -0.068967 29 -0.006808 0.008430 0.004588 30 0.014125 -0.005099 -0.006155 31 0.011807 0.001957 0.005625 32 0.003078 -0.005468 -0.020215 33 -0.006366 0.014896 0.012044 34 0.030909 0.037911 -0.020184 35 0.011648 0.025743 -0.009549 36 -0.006236 -0.041192 0.016306 37 -0.046734 -0.058814 -0.026748 38 0.018469 -0.017225 0.006925 39 -0.004900 0.013848 -0.023844 40 -0.008897 -0.008716 0.006530 41 -0.000525 0.018191 0.001959 42 -0.001902 0.000057 -0.000648 43 -0.001115 -0.029271 0.021136 44 -0.015688 0.007315 -0.001355 45 0.008230 0.034826 0.015609 46 -0.120899 -0.006707 0.002328 47 0.010816 0.010018 0.010265 48 0.006954 -0.036486 0.001894 49 -0.038008 -0.066038 -0.750672 50 0.022855 0.015756 0.291936 51 -0.003758 0.131769 0.445583 52 -0.016815 0.006869 0.296951 53 0.031807 0.068307 0.388739 54 -0.005435 -0.043030 0.271113 55 0.056263 0.127577 0.554068 56 0.012058 -0.068972 0.524724 57 -0.017101 0.154351 0.624769 58 0.172546 0.025590 0.105841 59 -0.039651 0.096667 0.486481 60 -0.130020 -0.148867 0.735520 61 -0.020782 0.029095 0.091897 62 -0.092829 0.083052 0.121053 63 -0.011761 0.009798 0.158219 64 0.058028 0.062658 0.016994 65 0.038040 0.034637 0.103497 66 0.052664 0.025768 -0.076338 67 0.048991 -0.117100 -0.084419 68 0.023675 0.052703 -0.012627 69 0.031154 -0.122148 -0.126029 70 0.006728 0.108740 -0.105207 71 -0.100985 -0.126299 -0.217191 72 -0.029168 -0.010991 -0.006129 73 0.008102 0.007529 -0.050453 74 0.023889 -0.002294 0.006355 75 0.003394 0.007668 -0.057243 76 -0.005544 0.008986 -0.027121 77 -0.006784 0.005130 -0.055049 78 -0.010246 0.002689 -0.007499 79 -0.007376 0.021241 0.012463 80 -0.007636 -0.018274 0.007954 81 0.000740 0.024876 0.028282 82 -0.000465 -0.016235 0.016536 83 0.004345 0.017675 0.010655 84 0.008778 -0.008422 -0.004847 85 0.000206 0.021307 0.097826 86 0.002359 0.044784 0.069836 87 0.002803 0.029908 0.110505 88 0.005485 0.040333 0.087648 89 -0.005212 0.023939 0.108437 90 -0.010469 0.046612 0.104261 91 0.007601 -0.021639 -0.109763 92 0.002971 -0.009970 -0.103806 93 -0.006743 -0.024621 -0.116561 94 -0.007582 -0.013748 -0.103074 95 -0.001529 -0.020370 -0.107717 96 0.004237 -0.005658 -0.094626 97 -0.001097 0.024656 0.151772 98 -0.001189 0.019234 0.157108 99 -0.000219 0.026765 0.155976 100 0.000053 0.020033 0.160050 101 0.001881 0.024127 0.151892 102 0.002708 0.017876 0.157875 103 0.003343 -0.015842 0.019020 104 0.003894 -0.019068 0.012790 105 -0.001131 -0.016412 0.013394 106 -0.001710 -0.019434 0.009504 107 -0.002103 -0.014867 0.017442 108 -0.001077 -0.018302 0.016111 109 0.000174 -0.171732 -0.166823 110 -0.000092 -0.168893 -0.170436 111 0.001528 -0.170227 -0.168045 112 0.001207 -0.167762 -0.171500 113 -0.002699 -0.170277 -0.168740 114 -0.001871 -0.168064 -0.172242 115 0.000051 0.067413 -0.204582 116 -0.001531 0.072171 -0.203696 117 -0.002006 0.066613 -0.201586 118 -0.001594 0.070571 -0.202917 119 0.001734 0.064783 -0.203677 120 0.001305 0.071381 -0.202329 121 -0.000173 0.067826 -0.342496 122 -0.000154 0.066007 -0.339269 123 0.000605 0.068921 -0.336435 124 0.000593 0.066757 -0.335771 125 -0.000485 0.067111 -0.349941 126 -0.000246 0.064812 -0.350398 127 -0.000058 -0.029979 -0.205389 128 0.000080 -0.030642 -0.207606 129 0.000125 -0.030742 -0.210300 130 -0.000020 -0.031027 -0.209847 131 -0.000063 -0.028837 -0.197041 132 -0.000130 -0.028901 -0.196037 133 0.018344 -0.001303 -0.030957 ---------------------------------------- Tot -0.282668 0.083151 -0.824577 ---------------------------------------- Max 0.750672 Res 0.116201 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.181844 constrained Stress-tensor-Voigt (kbar): -18.17 -17.24 -8.62 -0.07 -0.54 -0.06 (Free)E + p*V (eV/cell) -117934.3961 Target enthalpy (eV/cell) -117982.9567 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 1.849 -0.027 1.631 1.893 1.671 -0.077 -0.139 -0.078 0.007 0.006 0.004 0.006 0.006 2 6.737 1.846 -0.025 1.648 1.880 1.649 -0.078 -0.134 -0.076 0.006 0.006 0.003 0.006 0.007 3 6.758 1.849 -0.029 1.650 1.913 1.632 -0.071 -0.133 -0.080 0.007 0.005 0.004 0.005 0.007 4 6.769 1.806 -0.020 1.715 1.807 1.722 -0.095 -0.098 -0.094 0.007 0.006 0.004 0.003 0.005 5 6.735 1.851 -0.027 1.655 1.893 1.624 -0.076 -0.136 -0.076 0.006 0.006 0.003 0.006 0.006 6 6.763 1.846 -0.029 1.655 1.879 1.671 -0.082 -0.127 -0.077 0.007 0.005 0.004 0.005 0.006 7 6.787 1.875 -0.047 1.702 1.804 1.728 -0.096 -0.110 -0.100 0.007 0.006 0.005 0.006 0.008 8 6.749 1.853 -0.029 1.665 1.894 1.631 -0.081 -0.138 -0.074 0.007 0.006 0.004 0.006 0.006 9 6.766 1.791 -0.012 1.716 1.835 1.688 -0.088 -0.100 -0.088 0.003 0.004 0.003 0.005 0.008 10 6.744 1.846 -0.025 1.677 1.882 1.627 -0.079 -0.136 -0.075 0.006 0.006 0.004 0.006 0.007 11 6.736 1.850 -0.026 1.655 1.898 1.620 -0.075 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 12 6.788 1.796 -0.013 1.682 1.845 1.717 -0.079 -0.101 -0.086 0.007 0.005 0.004 0.005 0.004 25 6.804 1.860 -0.043 1.756 1.750 1.752 -0.101 -0.108 -0.097 0.007 0.008 0.006 0.008 0.006 26 6.798 1.861 -0.042 1.744 1.753 1.756 -0.100 -0.107 -0.101 0.006 0.007 0.005 0.008 0.007 27 6.800 1.872 -0.048 1.719 1.810 1.731 -0.104 -0.117 -0.097 0.009 0.006 0.007 0.006 0.006 28 6.812 1.859 -0.042 1.752 1.758 1.762 -0.098 -0.109 -0.104 0.006 0.008 0.006 0.008 0.007 29 6.806 1.858 -0.041 1.753 1.760 1.750 -0.101 -0.109 -0.098 0.007 0.008 0.006 0.008 0.006 30 6.793 1.857 -0.038 1.740 1.757 1.749 -0.097 -0.107 -0.100 0.006 0.007 0.005 0.008 0.007 31 6.793 1.860 -0.040 1.749 1.748 1.749 -0.100 -0.107 -0.099 0.006 0.008 0.005 0.007 0.006 32 6.801 1.858 -0.040 1.753 1.763 1.740 -0.100 -0.108 -0.097 0.007 0.007 0.006 0.008 0.006 33 6.792 1.860 -0.041 1.747 1.755 1.740 -0.097 -0.107 -0.098 0.006 0.007 0.005 0.007 0.006 34 6.769 1.823 -0.025 1.769 1.707 1.759 -0.101 -0.085 -0.106 0.006 0.004 0.007 0.005 0.006 35 6.792 1.860 -0.040 1.745 1.753 1.744 -0.097 -0.107 -0.098 0.006 0.007 0.005 0.007 0.006 36 6.815 1.860 -0.046 1.738 1.822 1.731 -0.106 -0.115 -0.103 0.007 0.006 0.006 0.006 0.008 49 6.840 1.856 -0.046 1.781 1.759 1.774 -0.110 -0.102 -0.109 0.007 0.008 0.006 0.008 0.007 50 6.820 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.820 1.855 -0.042 1.767 1.751 1.768 -0.104 -0.103 -0.105 0.007 0.008 0.006 0.008 0.007 52 6.819 1.855 -0.042 1.768 1.753 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.819 1.855 -0.042 1.766 1.754 1.764 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 54 6.819 1.855 -0.041 1.768 1.753 1.763 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.812 1.856 -0.041 1.756 1.757 1.761 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.815 1.855 -0.041 1.757 1.763 1.759 -0.102 -0.109 -0.101 0.007 0.008 0.006 0.008 0.007 57 6.810 1.856 -0.041 1.757 1.755 1.759 -0.101 -0.107 -0.101 0.006 0.007 0.006 0.008 0.007 58 6.827 1.856 -0.043 1.769 1.756 1.771 -0.106 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 59 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 60 6.811 1.855 -0.041 1.761 1.751 1.760 -0.102 -0.106 -0.101 0.007 0.008 0.006 0.007 0.007 73 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 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 1.765 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 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 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 -0.042 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 -0.041 1.766 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 1.748 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 1.766 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 -0.042 1.765 1.749 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 1.773 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 1.736 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 0.356 0.223 1.965 1.978 1.968 1.979 1.959 0.009 0.007 0.009 0.007 0.009 0.229 0.227 0.222 14 11.139 0.319 0.249 1.960 1.971 1.962 1.971 1.956 0.010 0.009 0.011 0.010 0.010 0.228 0.240 0.233 15 11.161 0.415 0.226 1.967 1.982 1.968 1.989 1.963 0.011 0.006 0.003 0.003 0.009 0.234 0.180 0.205 16 11.130 0.320 0.246 1.956 1.979 1.966 1.974 1.968 0.010 0.007 0.010 0.008 0.010 0.216 0.230 0.232 17 11.136 0.332 0.240 1.963 1.977 1.967 1.979 1.959 0.010 0.008 0.010 0.007 0.010 0.224 0.228 0.223 18 11.115 0.308 0.255 1.952 1.977 1.964 1.975 1.960 0.011 0.008 0.010 0.008 0.011 0.220 0.229 0.227 19 11.136 0.330 0.243 1.952 1.975 1.960 1.973 1.957 0.011 0.009 0.011 0.009 0.011 0.230 0.233 0.230 20 11.130 0.315 0.247 1.971 1.975 1.972 1.977 1.952 0.009 0.007 0.010 0.007 0.010 0.224 0.232 0.222 21 11.139 0.331 0.242 1.947 1.974 1.966 1.974 1.964 0.010 0.009 0.011 0.008 0.011 0.233 0.235 0.224 22 11.136 0.098 0.400 1.975 1.977 1.981 1.975 1.977 0.006 0.007 0.004 0.005 0.006 0.251 0.241 0.232 23 11.139 0.333 0.240 1.950 1.974 1.966 1.974 1.963 0.010 0.009 0.011 0.008 0.011 0.231 0.234 0.225 24 11.154 0.429 0.214 1.970 1.986 1.970 1.981 1.968 0.009 0.004 0.002 0.006 0.011 0.213 0.168 0.223 37 11.189 0.280 0.288 1.977 1.979 1.969 1.976 1.974 0.004 0.004 0.006 0.005 0.006 0.236 0.243 0.243 38 11.180 0.362 0.222 1.973 1.978 1.972 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.234 0.225 0.228 39 11.185 0.350 0.236 1.976 1.979 1.973 1.977 1.976 0.005 0.005 0.008 0.006 0.006 0.223 0.224 0.242 40 11.181 0.363 0.221 1.972 1.978 1.972 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.234 0.225 0.229 41 11.186 0.355 0.228 1.976 1.977 1.974 1.978 1.973 0.005 0.005 0.007 0.005 0.006 0.232 0.227 0.236 42 11.179 0.367 0.218 1.974 1.979 1.973 1.979 1.974 0.006 0.005 0.008 0.005 0.007 0.231 0.223 0.230 43 11.193 0.374 0.218 1.974 1.978 1.974 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.232 0.223 0.236 44 11.187 0.374 0.214 1.975 1.980 1.974 1.979 1.971 0.006 0.005 0.008 0.006 0.007 0.231 0.227 0.229 45 11.188 0.374 0.216 1.974 1.978 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.232 0.222 0.234 46 11.188 0.380 0.216 1.978 1.978 1.972 1.977 1.973 0.006 0.006 0.009 0.007 0.006 0.234 0.220 0.227 47 11.202 0.387 0.210 1.973 1.980 1.974 1.978 1.976 0.006 0.005 0.008 0.006 0.006 0.225 0.229 0.238 48 11.171 0.333 0.243 1.977 1.977 1.972 1.980 1.975 0.006 0.006 0.007 0.006 0.005 0.238 0.225 0.222 61 11.172 0.332 0.236 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.229 0.233 62 11.157 0.319 0.242 1.976 1.979 1.973 1.980 1.975 0.005 0.005 0.007 0.005 0.005 0.228 0.225 0.232 63 11.166 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 64 11.173 0.331 0.238 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.230 0.234 65 11.171 0.331 0.237 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 66 11.174 0.329 0.239 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.232 0.233 67 11.173 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.228 68 11.171 0.342 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 69 11.171 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 0.228 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 11.177 0.338 0.235 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.006 0.005 0.006 0.233 0.232 0.229 72 11.172 0.343 0.230 1.976 1.980 1.973 1.979 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 0.233 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 0.321 0.244 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 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 0.231 91 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 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 1.975 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 0.201 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 2.140 0.478 0.034 0.173 0.280 0.154 0.123 0.061 0.143 0.153 0.128 0.111 0.143 0.159 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 41. Mean atomic displacement = 0.0069 * Maximum dynamic memory allocated = 1604 MB siesta: ============================== Begin CG move = 114 ============================== outcoor: Atomic coordinates (fractional): 0.48561766 0.42032720 0.37792306 1 1 O 0.48241303 0.91995142 0.37401353 1 2 O 0.98585683 0.15424533 0.38217477 1 3 O 0.99283780 0.64873016 0.37490963 1 4 O 0.65374478 0.16917262 0.37600275 1 5 O 0.64188943 0.67638703 0.38232078 1 6 O 0.82689881 0.42393101 0.38061942 1 7 O 0.82079142 0.91097116 0.37636462 1 8 O 0.14378977 0.43172102 0.37563415 1 9 O 0.14933899 0.91137558 0.37606008 1 10 O 0.31542221 0.17084172 0.37583056 1 11 O 0.30739831 0.66134229 0.37676543 1 12 O 0.65209840 0.33770551 0.36788016 2 13 Zn 0.65076208 0.83634841 0.36585713 2 14 Zn 0.99394155 0.31985012 0.38421760 2 15 Zn 0.98468389 0.82775916 0.36546236 2 16 Zn 0.31807013 0.33873391 0.36717950 2 17 Zn 0.31772125 0.83020199 0.36685909 2 18 Zn 0.48442503 0.08838626 0.36573867 2 19 Zn 0.48546094 0.58723992 0.36788691 2 20 Zn 0.15152982 0.07896232 0.36758047 2 21 Zn -0.06633637 0.49374321 0.34840380 2 22 Zn 0.81857377 0.07929379 0.36775928 2 23 Zn 0.80699156 0.59744259 0.38910738 2 24 Zn 0.64646066 0.33514371 0.32433027 1 25 O 0.65287381 0.83018797 0.32292461 1 26 O 0.97871508 0.34330063 0.32417052 1 27 O 0.98466723 0.83719902 0.32287709 1 28 O 0.31789235 0.33680409 0.32361337 1 29 O 0.31528368 0.82980806 0.32295470 1 30 O 0.48399648 0.08353455 0.32201725 1 31 O 0.48543686 0.58635355 0.32417233 1 32 O 0.14983175 0.08834303 0.32347594 1 33 O 0.14523040 0.58301936 0.32727220 1 34 O 0.81833000 0.08775447 0.32355908 1 35 O 0.82568326 0.57969842 0.31957866 1 36 O 0.80614300 0.40683629 0.30702454 2 37 Zn 0.81656586 0.92128490 0.30956593 2 38 Zn 0.15122265 0.41306773 0.30939683 2 39 Zn 0.15244054 0.92148586 0.30963322 2 40 Zn 0.48353150 0.42053547 0.30961961 2 41 Zn 0.48397789 0.91341388 0.30973529 2 42 Zn 0.65058099 0.16980715 0.30928453 2 43 Zn 0.65264697 0.66326234 0.30911283 2 44 Zn 0.31772201 0.17050065 0.30922247 2 45 Zn 0.31766166 0.66357981 0.30923988 2 46 Zn 0.98396136 0.17218211 0.30968783 2 47 Zn 0.98583021 0.67671602 0.30752324 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 0.16016458 0.58608388 0.36680477 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: 115 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = -0.0000 0.0000 -7.3472 D Electric field for dipole correction = 0.000000 -0.000000 0.002031 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117982.8810 -117982.8946 -117982.9792 0.0282 -5.0751 Dipole moment in unit cell = -0.0000 0.0000 -7.0696 D Electric field for dipole correction = 0.000000 -0.000000 0.001954 Ry/Bohr/e siesta: 2 -117983.4981 -117982.8539 -117982.9377 1.2227 -4.9429 Dipole moment in unit cell = -0.0000 0.0000 -7.3340 D Electric field for dipole correction = 0.000000 -0.000000 0.002027 Ry/Bohr/e siesta: 3 -117982.8794 -117982.8940 -117982.9662 0.0170 -5.0777 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: 4 -117982.8792 -117982.8937 -117982.9781 0.0167 -5.0784 Dipole moment in unit cell = -0.0000 0.0000 -7.3280 D Electric field for dipole correction = 0.000000 -0.000000 0.002025 Ry/Bohr/e siesta: 5 -117982.8793 -117982.8916 -117982.9762 0.0145 -5.0798 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: 6 -117982.8795 -117982.8896 -117982.9737 0.0122 -5.0816 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: 7 -117982.8794 -117982.8835 -117982.9675 0.0056 -5.0867 Dipole moment in unit cell = -0.0000 0.0000 -7.2982 D Electric field for dipole correction = 0.000000 -0.000000 0.002017 Ry/Bohr/e siesta: 8 -117982.8789 -117982.8816 -117982.9663 0.0068 -5.0834 Dipole moment in unit cell = -0.0000 0.0000 -7.3196 D Electric field for dipole correction = 0.000000 -0.000000 0.002023 Ry/Bohr/e siesta: 9 -117982.8789 -117982.8803 -117982.9650 0.0077 -5.0799 Dipole moment in unit cell = -0.0000 0.0000 -7.3211 D Electric field for dipole correction = 0.000000 -0.000000 0.002024 Ry/Bohr/e siesta: 10 -117982.8786 -117982.8788 -117982.9633 0.0034 -5.0783 Dipole moment in unit cell = -0.0000 0.0000 -7.3168 D Electric field for dipole correction = 0.000000 -0.000000 0.002022 Ry/Bohr/e siesta: 11 -117982.8785 -117982.8789 -117982.9635 0.0021 -5.0790 Dipole moment in unit cell = -0.0000 0.0000 -7.3247 D Electric field for dipole correction = 0.000000 -0.000000 0.002025 Ry/Bohr/e siesta: 12 -117982.8785 -117982.8784 -117982.9631 0.0010 -5.0782 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: 13 -117982.8784 -117982.8782 -117982.9628 0.0018 -5.0786 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: 14 -117982.8785 -117982.8782 -117982.9627 0.0012 -5.0799 Dipole moment in unit cell = -0.0000 0.0000 -7.3182 D Electric field for dipole correction = 0.000000 -0.000000 0.002023 Ry/Bohr/e siesta: 15 -117982.8785 -117982.8782 -117982.9627 0.0007 -5.0799 Dipole moment in unit cell = -0.0000 0.0000 -7.3180 D Electric field for dipole correction = 0.000000 -0.000000 0.002023 Ry/Bohr/e siesta: 16 -117982.8785 -117982.8782 -117982.9627 0.0005 -5.0800 Dipole moment in unit cell = -0.0000 0.0000 -7.3184 D Electric field for dipole correction = 0.000000 -0.000000 0.002023 Ry/Bohr/e siesta: 17 -117982.8785 -117982.8784 -117982.9629 0.0003 -5.0798 Dipole moment in unit cell = -0.0000 0.0000 -7.3185 D Electric field for dipole correction = 0.000000 -0.000000 0.002023 Ry/Bohr/e siesta: E_KS(eV) = -117982.8782 siesta: Atomic forces (eV/Ang): 1 -0.018289 0.014393 -0.004195 2 -0.022299 -0.028855 -0.004561 3 -0.016508 0.082233 0.010030 4 -0.037120 -0.025766 -0.036587 5 -0.019993 0.012250 -0.011293 6 0.002365 0.004535 0.012871 7 -0.021982 0.034242 0.062572 8 -0.020072 -0.008413 -0.026219 9 0.019924 0.025481 0.013773 10 0.041032 0.005663 -0.017765 11 -0.014357 0.001847 -0.001207 12 -0.031959 -0.011033 -0.038733 13 -0.016985 0.008969 0.003306 14 -0.017657 0.008432 -0.000505 15 0.051493 -0.060266 0.011734 16 0.023275 -0.014747 0.099125 17 -0.012218 -0.049926 0.034748 18 0.018020 -0.016550 0.001065 19 -0.037664 -0.017356 -0.035853 20 -0.013898 -0.000375 0.013754 21 0.030105 -0.003059 -0.021159 22 -0.061435 0.034542 0.003048 23 -0.020284 0.007913 -0.042000 24 0.040777 -0.000483 -0.006892 25 -0.003906 -0.017640 0.047105 26 0.009767 -0.004523 0.002497 27 0.040900 0.001323 -0.002062 28 -0.006428 0.003879 -0.023975 29 0.001375 0.017333 -0.003136 30 0.013136 0.002650 -0.007408 31 -0.002714 0.003523 0.006494 32 -0.063014 0.031594 -0.042442 33 0.001761 0.012024 0.001947 34 0.042605 0.011890 -0.070084 35 0.006994 0.008274 0.015888 36 -0.050499 -0.060200 0.001095 37 -0.016621 -0.080472 -0.032097 38 0.024460 0.014270 0.010926 39 -0.014895 0.018119 0.004926 40 -0.003545 0.008965 0.002929 41 -0.008625 0.003996 0.028891 42 -0.020197 -0.009239 -0.010734 43 0.012612 -0.017396 0.003993 44 -0.009888 0.005820 0.028083 45 0.001769 0.003603 0.000390 46 -0.080144 0.005192 0.012538 47 0.007818 0.009870 -0.004741 48 -0.017362 -0.073571 0.009841 49 -0.037332 -0.064552 -0.767388 50 0.014794 0.015083 0.279806 51 -0.003674 0.131402 0.443436 52 -0.011831 0.010338 0.290216 53 0.032029 0.068717 0.378067 54 -0.001487 -0.044848 0.278184 55 0.054682 0.129490 0.552148 56 0.011915 -0.068679 0.516651 57 -0.014710 0.160161 0.629689 58 0.171604 0.019287 0.081505 59 -0.039389 0.099019 0.494681 60 -0.122657 -0.152507 0.736007 61 -0.020650 0.028907 0.096600 62 -0.086027 0.084495 0.121287 63 -0.011764 0.010581 0.160045 64 0.053656 0.064701 0.013748 65 0.038062 0.033378 0.106123 66 0.051550 0.029026 -0.077695 67 0.047166 -0.121475 -0.086082 68 0.022066 0.053909 -0.009140 69 0.033544 -0.125932 -0.129863 70 0.007273 0.108376 -0.098023 71 -0.101571 -0.132399 -0.221269 72 -0.028138 -0.005077 -0.009441 73 0.008020 0.007683 -0.051714 74 0.022767 -0.002865 0.007451 75 0.003312 0.007460 -0.058349 76 -0.004691 0.008842 -0.025506 77 -0.006610 0.005510 -0.056399 78 -0.009635 0.002053 -0.008215 79 -0.007173 0.022040 0.013036 80 -0.006850 -0.018719 0.007213 81 0.000687 0.025583 0.028508 82 -0.000797 -0.016458 0.015160 83 0.004182 0.018625 0.011256 84 0.008247 -0.009628 -0.004717 85 0.000253 0.020729 0.098423 86 0.002906 0.045384 0.070437 87 0.002697 0.029269 0.111035 88 0.004872 0.040801 0.087777 89 -0.005146 0.023308 0.109155 90 -0.010394 0.047125 0.103153 91 0.007519 -0.021487 -0.109883 92 0.002824 -0.009792 -0.103172 93 -0.006566 -0.024929 -0.116978 94 -0.007162 -0.013448 -0.102543 95 -0.001615 -0.020690 -0.108257 96 0.003981 -0.005322 -0.094382 97 -0.001077 0.024781 0.151633 98 -0.001034 0.019134 0.157196 99 -0.000265 0.026885 0.155799 100 -0.000079 0.019894 0.160147 101 0.001881 0.024275 0.151857 102 0.002700 0.017784 0.158099 103 0.003267 -0.015755 0.019176 104 0.003812 -0.019127 0.012724 105 -0.001102 -0.016321 0.013548 106 -0.001671 -0.019488 0.009408 107 -0.002070 -0.014843 0.017445 108 -0.001076 -0.018355 0.015969 109 0.000139 -0.171768 -0.166733 110 -0.000133 -0.168821 -0.170565 111 0.001516 -0.170267 -0.167942 112 0.001195 -0.167726 -0.171541 113 -0.002651 -0.170313 -0.168653 114 -0.001811 -0.168012 -0.172394 115 0.000096 0.067296 -0.204581 116 -0.001499 0.072260 -0.203694 117 -0.001989 0.066492 -0.201638 118 -0.001587 0.070675 -0.202980 119 0.001681 0.064672 -0.203692 120 0.001265 0.071478 -0.202340 121 -0.000169 0.067867 -0.342445 122 -0.000132 0.065975 -0.339190 123 0.000577 0.068969 -0.336391 124 0.000578 0.066734 -0.335700 125 -0.000472 0.067149 -0.349916 126 -0.000241 0.064783 -0.350328 127 -0.000057 -0.029981 -0.205446 128 0.000082 -0.030651 -0.207648 129 0.000123 -0.030746 -0.210356 130 -0.000021 -0.031035 -0.209886 131 -0.000062 -0.028842 -0.197099 132 -0.000130 -0.028913 -0.196074 133 -0.034514 -0.037914 0.001440 ---------------------------------------- Tot -0.260567 0.003656 -0.891088 ---------------------------------------- Max 0.767388 Res 0.116042 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.099125 constrained Stress-tensor-Voigt (kbar): -18.27 -17.15 -8.72 -0.08 -0.52 -0.04 (Free)E + p*V (eV/cell) -117934.2873 Target enthalpy (eV/cell) -117982.9627 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 1.849 -0.027 1.632 1.893 1.671 -0.077 -0.139 -0.078 0.007 0.006 0.004 0.006 0.006 2 6.738 1.846 -0.025 1.648 1.880 1.649 -0.077 -0.134 -0.076 0.006 0.006 0.003 0.006 0.007 3 6.758 1.849 -0.029 1.651 1.913 1.632 -0.071 -0.134 -0.080 0.007 0.005 0.004 0.005 0.007 4 6.767 1.806 -0.019 1.714 1.807 1.721 -0.095 -0.098 -0.094 0.007 0.006 0.004 0.003 0.005 5 6.736 1.851 -0.027 1.655 1.895 1.624 -0.077 -0.136 -0.075 0.006 0.006 0.003 0.006 0.006 6 6.763 1.846 -0.029 1.655 1.879 1.670 -0.082 -0.127 -0.077 0.007 0.005 0.004 0.005 0.006 7 6.787 1.875 -0.048 1.702 1.802 1.729 -0.096 -0.109 -0.100 0.007 0.006 0.005 0.006 0.008 8 6.750 1.853 -0.029 1.665 1.895 1.631 -0.081 -0.138 -0.074 0.007 0.006 0.004 0.006 0.006 9 6.765 1.790 -0.012 1.715 1.835 1.688 -0.087 -0.100 -0.088 0.003 0.004 0.003 0.005 0.008 10 6.744 1.846 -0.025 1.677 1.881 1.626 -0.079 -0.136 -0.075 0.006 0.006 0.004 0.006 0.007 11 6.735 1.850 -0.026 1.655 1.898 1.620 -0.076 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 12 6.787 1.796 -0.013 1.681 1.846 1.716 -0.079 -0.101 -0.085 0.007 0.005 0.004 0.005 0.004 25 6.805 1.860 -0.043 1.757 1.750 1.752 -0.101 -0.108 -0.097 0.007 0.008 0.006 0.008 0.006 26 6.798 1.861 -0.042 1.745 1.752 1.756 -0.100 -0.107 -0.101 0.006 0.007 0.005 0.008 0.007 27 6.800 1.872 -0.048 1.720 1.809 1.730 -0.104 -0.116 -0.097 0.009 0.006 0.007 0.006 0.006 28 6.812 1.859 -0.042 1.752 1.760 1.761 -0.098 -0.109 -0.104 0.006 0.008 0.006 0.008 0.007 29 6.806 1.858 -0.041 1.753 1.760 1.750 -0.101 -0.109 -0.098 0.007 0.008 0.006 0.008 0.006 30 6.793 1.857 -0.038 1.741 1.757 1.748 -0.097 -0.108 -0.100 0.006 0.007 0.005 0.008 0.007 31 6.794 1.860 -0.040 1.749 1.749 1.749 -0.100 -0.107 -0.098 0.006 0.008 0.005 0.007 0.006 32 6.800 1.858 -0.040 1.752 1.762 1.740 -0.100 -0.108 -0.097 0.007 0.007 0.006 0.008 0.006 33 6.792 1.860 -0.040 1.747 1.755 1.740 -0.097 -0.107 -0.097 0.006 0.007 0.005 0.007 0.006 34 6.771 1.822 -0.025 1.769 1.709 1.759 -0.101 -0.085 -0.105 0.006 0.004 0.007 0.005 0.006 35 6.792 1.860 -0.040 1.745 1.755 1.743 -0.097 -0.107 -0.098 0.006 0.007 0.005 0.007 0.006 36 6.814 1.859 -0.046 1.739 1.819 1.732 -0.106 -0.114 -0.102 0.007 0.006 0.006 0.006 0.008 49 6.840 1.856 -0.046 1.781 1.759 1.774 -0.110 -0.102 -0.109 0.007 0.008 0.006 0.008 0.007 50 6.820 1.855 -0.042 1.768 1.753 1.764 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.820 1.855 -0.042 1.767 1.751 1.768 -0.104 -0.103 -0.105 0.007 0.008 0.006 0.008 0.007 52 6.819 1.855 -0.042 1.768 1.753 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.819 1.855 -0.042 1.766 1.754 1.764 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.007 54 6.818 1.855 -0.041 1.767 1.753 1.763 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.812 1.856 -0.041 1.755 1.757 1.761 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.815 1.855 -0.041 1.757 1.763 1.759 -0.102 -0.109 -0.102 0.007 0.008 0.006 0.008 0.007 57 6.809 1.856 -0.041 1.757 1.755 1.759 -0.101 -0.107 -0.101 0.006 0.007 0.006 0.008 0.007 58 6.827 1.856 -0.043 1.769 1.757 1.770 -0.106 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 59 6.813 1.856 -0.041 1.757 1.758 1.760 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 60 6.811 1.855 -0.041 1.761 1.752 1.760 -0.102 -0.106 -0.101 0.007 0.008 0.006 0.007 0.007 73 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 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 1.765 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 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 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 -0.042 1.766 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 1.748 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 1.768 -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 1.748 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 1.766 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 1.749 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 1.773 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 1.736 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 0.356 0.224 1.966 1.978 1.968 1.979 1.959 0.009 0.007 0.009 0.007 0.009 0.229 0.227 0.222 14 11.138 0.318 0.249 1.960 1.971 1.962 1.971 1.956 0.010 0.009 0.011 0.010 0.010 0.227 0.240 0.233 15 11.161 0.415 0.225 1.967 1.982 1.968 1.989 1.964 0.011 0.006 0.003 0.003 0.009 0.234 0.180 0.205 16 11.130 0.319 0.246 1.955 1.979 1.966 1.974 1.968 0.010 0.007 0.010 0.008 0.010 0.217 0.230 0.232 17 11.136 0.333 0.240 1.963 1.976 1.967 1.979 1.959 0.010 0.008 0.010 0.007 0.010 0.224 0.228 0.223 18 11.115 0.308 0.255 1.952 1.978 1.964 1.975 1.960 0.011 0.008 0.010 0.008 0.011 0.220 0.229 0.227 19 11.135 0.328 0.244 1.952 1.975 1.960 1.973 1.957 0.011 0.009 0.011 0.009 0.011 0.230 0.234 0.230 20 11.130 0.315 0.247 1.971 1.975 1.972 1.977 1.952 0.009 0.007 0.010 0.007 0.010 0.224 0.232 0.222 21 11.139 0.331 0.242 1.947 1.974 1.966 1.973 1.964 0.010 0.009 0.011 0.008 0.011 0.233 0.235 0.224 22 11.138 0.100 0.401 1.975 1.976 1.980 1.975 1.977 0.006 0.007 0.005 0.005 0.006 0.251 0.241 0.232 23 11.140 0.334 0.240 1.950 1.974 1.966 1.974 1.963 0.010 0.009 0.011 0.008 0.011 0.231 0.234 0.225 24 11.156 0.430 0.214 1.970 1.986 1.970 1.981 1.968 0.009 0.003 0.002 0.006 0.011 0.213 0.169 0.224 37 11.189 0.279 0.290 1.977 1.979 1.968 1.976 1.974 0.004 0.004 0.006 0.005 0.006 0.236 0.243 0.243 38 11.179 0.362 0.223 1.973 1.978 1.972 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.234 0.225 0.228 39 11.185 0.351 0.235 1.976 1.978 1.973 1.977 1.976 0.005 0.005 0.008 0.006 0.006 0.223 0.224 0.242 40 11.181 0.363 0.221 1.972 1.978 1.972 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.234 0.225 0.229 41 11.186 0.355 0.228 1.976 1.977 1.974 1.978 1.973 0.005 0.005 0.007 0.005 0.006 0.232 0.227 0.236 42 11.179 0.367 0.218 1.974 1.979 1.973 1.979 1.974 0.006 0.005 0.008 0.005 0.007 0.231 0.223 0.230 43 11.193 0.373 0.218 1.974 1.978 1.974 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.232 0.223 0.236 44 11.187 0.375 0.214 1.975 1.979 1.974 1.979 1.971 0.006 0.005 0.008 0.006 0.007 0.231 0.227 0.229 45 11.189 0.375 0.216 1.974 1.978 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.232 0.222 0.234 46 11.188 0.380 0.215 1.978 1.978 1.972 1.977 1.973 0.006 0.006 0.009 0.007 0.006 0.235 0.220 0.227 47 11.203 0.388 0.210 1.973 1.980 1.974 1.978 1.976 0.006 0.005 0.008 0.006 0.007 0.225 0.229 0.238 48 11.168 0.330 0.244 1.977 1.977 1.972 1.979 1.974 0.006 0.006 0.007 0.006 0.005 0.238 0.225 0.222 61 11.172 0.332 0.236 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.229 0.233 62 11.157 0.319 0.242 1.976 1.979 1.973 1.980 1.975 0.005 0.005 0.007 0.005 0.005 0.228 0.225 0.232 63 11.166 0.328 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 0.233 64 11.173 0.330 0.238 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.230 0.234 65 11.171 0.332 0.236 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 66 11.174 0.328 0.239 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.232 0.233 67 11.173 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.228 68 11.171 0.342 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 69 11.171 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 0.228 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 11.177 0.338 0.235 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.006 0.005 0.006 0.233 0.232 0.229 72 11.172 0.343 0.230 1.976 1.980 1.973 1.979 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 0.233 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 0.321 0.244 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 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 0.231 91 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 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 1.975 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 0.201 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 2.139 0.477 0.034 0.173 0.280 0.155 0.122 0.061 0.142 0.153 0.128 0.112 0.144 0.159 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1606 MB siesta: ============================== Begin CG move = 115 ============================== outcoor: Atomic coordinates (fractional): 0.48516834 0.42024328 0.37793923 1 1 O 0.48242113 0.92035473 0.37402812 1 2 O 0.98630393 0.15385961 0.38225368 1 3 O 0.99275809 0.64913185 0.37480479 1 4 O 0.65406203 0.16881075 0.37594153 1 5 O 0.64157395 0.67663091 0.38242473 1 6 O 0.82588911 0.42325296 0.38084507 1 7 O 0.82116548 0.91090181 0.37618598 1 8 O 0.14330000 0.43150874 0.37558864 1 9 O 0.14879776 0.91102496 0.37598875 1 10 O 0.31570752 0.17041863 0.37581941 1 11 O 0.30686585 0.66121354 0.37654311 1 12 O 0.65145244 0.33734865 0.36789030 2 13 Zn 0.65079641 0.83666343 0.36585149 2 14 Zn 0.99385646 0.32029079 0.38430622 2 15 Zn 0.98463617 0.82768051 0.36522517 2 16 Zn 0.31798160 0.33859443 0.36719535 2 17 Zn 0.31777101 0.83049546 0.36679823 2 18 Zn 0.48493131 0.08850581 0.36580824 2 19 Zn 0.48526366 0.58704722 0.36793080 2 20 Zn 0.15113583 0.07913141 0.36766864 2 21 Zn -0.07030345 0.49277276 0.34855865 2 22 Zn 0.81909078 0.07925497 0.36782402 2 23 Zn 0.80639740 0.59788330 0.38905887 2 24 Zn 0.64674508 0.33491924 0.32428393 1 25 O 0.65295472 0.82997681 0.32302978 1 26 O 0.97891782 0.34373265 0.32423122 1 27 O 0.98462053 0.83705494 0.32253272 1 28 O 0.31782754 0.33688548 0.32364230 1 29 O 0.31557490 0.82972592 0.32291649 1 30 O 0.48411713 0.08347592 0.32203538 1 31 O 0.48666495 0.58581627 0.32424243 1 32 O 0.14983423 0.08834867 0.32355145 1 33 O 0.14612882 0.58388809 0.32714251 1 34 O 0.81852848 0.08789548 0.32344442 1 35 O 0.82626629 0.57959632 0.31947979 1 36 O 0.80615786 0.40579641 0.30695329 2 37 Zn 0.81635806 0.92114438 0.30954195 2 38 Zn 0.15124238 0.41329202 0.30937721 2 39 Zn 0.15253351 0.92141186 0.30963260 2 40 Zn 0.48365329 0.42047015 0.30954683 2 41 Zn 0.48423272 0.91344889 0.30977441 2 42 Zn 0.65047673 0.16955114 0.30931423 2 43 Zn 0.65289720 0.66322281 0.30901303 2 44 Zn 0.31779236 0.17065828 0.30928274 2 45 Zn 0.31791226 0.66330051 0.30925872 2 46 Zn 0.98413795 0.17227815 0.30974037 2 47 Zn 0.98644408 0.67616643 0.30748271 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 0.15977482 0.58597157 0.36647019 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: 116 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = -0.0000 0.0000 -7.3390 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 -117982.8691 -117982.8924 -117982.9769 0.0479 -5.0750 Dipole moment in unit cell = -0.0000 0.0000 -7.6008 D Electric field for dipole correction = 0.000000 -0.000000 0.002101 Ry/Bohr/e siesta: 2 -117984.2412 -117982.7892 -117982.8730 1.4857 -4.7079 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 -117982.8655 -117982.8910 -117982.9407 0.0272 -5.0769 Dipole moment in unit cell = -0.0000 0.0000 -7.3456 D Electric field for dipole correction = 0.000000 -0.000000 0.002030 Ry/Bohr/e siesta: 4 -117982.8653 -117982.8904 -117982.9746 0.0267 -5.0773 Dipole moment in unit cell = -0.0000 0.0000 -7.3288 D Electric field for dipole correction = 0.000000 -0.000000 0.002026 Ry/Bohr/e siesta: 5 -117982.8650 -117982.8879 -117982.9723 0.0242 -5.0806 Dipole moment in unit cell = -0.0000 0.0000 -7.3117 D Electric field for dipole correction = 0.000000 -0.000000 0.002021 Ry/Bohr/e siesta: 6 -117982.8650 -117982.8832 -117982.9672 0.0197 -5.0847 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: 7 -117982.8656 -117982.8729 -117982.9567 0.0111 -5.0882 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: 8 -117982.8655 -117982.8701 -117982.9539 0.0105 -5.0875 Dipole moment in unit cell = -0.0000 0.0000 -7.2992 D Electric field for dipole correction = 0.000000 -0.000000 0.002018 Ry/Bohr/e siesta: 9 -117982.8643 -117982.8656 -117982.9498 0.0097 -5.0834 Dipole moment in unit cell = -0.0000 0.0000 -7.3052 D Electric field for dipole correction = 0.000000 -0.000000 0.002019 Ry/Bohr/e siesta: 10 -117982.8641 -117982.8646 -117982.9493 0.0077 -5.0818 Dipole moment in unit cell = -0.0000 0.0000 -7.3387 D Electric field for dipole correction = 0.000000 -0.000000 0.002028 Ry/Bohr/e siesta: 11 -117982.8637 -117982.8629 -117982.9476 0.0025 -5.0777 Dipole moment in unit cell = -0.0000 0.0000 -7.3299 D Electric field for dipole correction = 0.000000 -0.000000 0.002026 Ry/Bohr/e siesta: 12 -117982.8636 -117982.8629 -117982.9474 0.0027 -5.0785 Dipole moment in unit cell = -0.0000 0.0000 -7.3210 D Electric field for dipole correction = 0.000000 -0.000000 0.002024 Ry/Bohr/e siesta: 13 -117982.8634 -117982.8629 -117982.9475 0.0016 -5.0800 Dipole moment in unit cell = -0.0000 0.0000 -7.3284 D Electric field for dipole correction = 0.000000 -0.000000 0.002026 Ry/Bohr/e siesta: 14 -117982.8635 -117982.8625 -117982.9473 0.0022 -5.0794 Dipole moment in unit cell = -0.0000 0.0000 -7.3232 D Electric field for dipole correction = 0.000000 -0.000000 0.002024 Ry/Bohr/e siesta: 15 -117982.8636 -117982.8626 -117982.9470 0.0022 -5.0806 Dipole moment in unit cell = -0.0000 0.0000 -7.3233 D Electric field for dipole correction = 0.000000 -0.000000 0.002024 Ry/Bohr/e siesta: 16 -117982.8636 -117982.8626 -117982.9470 0.0011 -5.0806 Dipole moment in unit cell = -0.0000 0.0000 -7.3236 D Electric field for dipole correction = 0.000000 -0.000000 0.002024 Ry/Bohr/e siesta: 17 -117982.8636 -117982.8627 -117982.9470 0.0010 -5.0806 Dipole moment in unit cell = -0.0000 0.0000 -7.3231 D Electric field for dipole correction = 0.000000 -0.000000 0.002024 Ry/Bohr/e siesta: 18 -117982.8635 -117982.8629 -117982.9472 0.0004 -5.0805 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: E_KS(eV) = -117982.8628 siesta: Atomic forces (eV/Ang): 1 0.017089 -0.000749 0.008312 2 -0.029424 -0.096354 0.000772 3 -0.086659 0.260111 0.042978 4 -0.098703 -0.106346 -0.067730 5 0.006411 0.046746 0.016080 6 -0.061641 0.036307 -0.022679 7 -0.026238 0.082442 0.104055 8 -0.042855 -0.003632 0.005740 9 0.069571 0.104006 -0.022134 10 0.104039 0.066049 -0.022047 11 -0.035591 0.047727 -0.001368 12 0.013946 0.018434 -0.037930 13 0.008599 0.046345 0.000675 14 -0.039346 -0.039759 0.026128 15 0.058565 -0.271848 -0.014207 16 0.030161 -0.035990 0.107536 17 -0.045962 -0.056034 0.038101 18 0.003530 -0.072598 0.008182 19 -0.118583 -0.034248 -0.084341 20 0.006817 0.059722 0.002547 21 0.146509 -0.111751 -0.068788 22 0.364203 0.112130 0.001902 23 -0.056169 0.015765 -0.097905 24 0.182899 -0.071493 0.029230 25 -0.055910 -0.018983 0.091898 26 0.004444 0.001821 -0.033390 27 0.035273 -0.024618 -0.009662 28 -0.002470 0.006458 0.044442 29 0.015831 0.031949 -0.017633 30 0.010567 0.013655 -0.009246 31 -0.026831 0.006923 0.008662 32 -0.162653 0.089609 -0.080404 33 0.013928 0.006519 -0.015090 34 0.034058 -0.066023 -0.127653 35 -0.001663 -0.021417 0.056677 36 -0.124957 -0.089259 -0.025367 37 0.022887 -0.120729 -0.048668 38 0.031946 0.058921 0.016973 39 -0.023726 0.027500 0.044890 40 0.012352 0.045067 -0.001459 41 -0.020214 -0.005587 0.077672 42 -0.044657 -0.017162 -0.033104 43 0.035651 0.004267 -0.023035 44 -0.004806 0.003235 0.073293 45 -0.009007 -0.033417 -0.021792 46 -0.018639 0.019684 0.019994 47 0.008693 0.000649 -0.030866 48 -0.043552 -0.134841 0.023936 49 -0.035912 -0.061943 -0.793936 50 0.002181 0.013277 0.260832 51 -0.003997 0.132000 0.440601 52 -0.004344 0.015105 0.279834 53 0.032649 0.069060 0.360156 54 0.004954 -0.047402 0.289937 55 0.052163 0.132999 0.549448 56 0.013024 -0.068223 0.502886 57 -0.011022 0.168924 0.637436 58 0.170727 0.009565 0.044296 59 -0.038573 0.102669 0.507845 60 -0.111599 -0.158439 0.737509 61 -0.020528 0.028676 0.104205 62 -0.075623 0.086599 0.121685 63 -0.011854 0.011702 0.162945 64 0.046674 0.068182 0.008325 65 0.038268 0.031647 0.110201 66 0.050226 0.033927 -0.080607 67 0.044211 -0.128527 -0.088738 68 0.019967 0.055846 -0.003566 69 0.037280 -0.132099 -0.135991 70 0.008175 0.108010 -0.086312 71 -0.102660 -0.142050 -0.227928 72 -0.026998 0.004268 -0.014994 73 0.008099 0.007939 -0.053757 74 0.021029 -0.003781 0.009258 75 0.003165 0.007290 -0.060268 76 -0.003251 0.008357 -0.023384 77 -0.006478 0.006002 -0.058649 78 -0.008839 0.001078 -0.009250 79 -0.006775 0.023242 0.013806 80 -0.006022 -0.019416 0.005956 81 0.000506 0.026834 0.028694 82 -0.001207 -0.016786 0.013196 83 0.003879 0.020166 0.012087 84 0.007694 -0.011518 -0.004828 85 0.000323 0.019807 0.099396 86 0.003731 0.046368 0.071360 87 0.002528 0.028212 0.111936 88 0.003937 0.041616 0.088074 89 -0.005041 0.022243 0.110329 90 -0.010258 0.047983 0.101470 91 0.007375 -0.021209 -0.110068 92 0.002583 -0.009519 -0.102185 93 -0.006291 -0.025391 -0.117647 94 -0.006469 -0.012981 -0.101721 95 -0.001722 -0.021193 -0.109086 96 0.003547 -0.004825 -0.093905 97 -0.001017 0.024992 0.151409 98 -0.000830 0.018934 0.157245 99 -0.000291 0.027119 0.155486 100 -0.000258 0.019650 0.160148 101 0.001865 0.024487 0.151748 102 0.002688 0.017587 0.158366 103 0.003200 -0.015685 0.019345 104 0.003684 -0.019178 0.012481 105 -0.001074 -0.016226 0.013765 106 -0.001586 -0.019552 0.009200 107 -0.002035 -0.014851 0.017418 108 -0.001019 -0.018400 0.015596 109 0.000086 -0.171881 -0.166575 110 -0.000210 -0.168736 -0.170735 111 0.001476 -0.170392 -0.167770 112 0.001176 -0.167707 -0.171537 113 -0.002564 -0.170415 -0.168479 114 -0.001712 -0.167958 -0.172561 115 0.000170 0.067162 -0.204566 116 -0.001446 0.072425 -0.203587 117 -0.001952 0.066352 -0.201689 118 -0.001567 0.070869 -0.203013 119 0.001572 0.064543 -0.203713 120 0.001188 0.071643 -0.202275 121 -0.000140 0.067903 -0.342537 122 -0.000103 0.065885 -0.339251 123 0.000555 0.069014 -0.336491 124 0.000550 0.066665 -0.335760 125 -0.000459 0.067181 -0.350036 126 -0.000251 0.064699 -0.350402 127 -0.000055 -0.029960 -0.205354 128 0.000086 -0.030647 -0.207548 129 0.000119 -0.030727 -0.210266 130 -0.000024 -0.031030 -0.209785 131 -0.000060 -0.028828 -0.197012 132 -0.000129 -0.028913 -0.195968 133 -0.116685 -0.095264 0.065065 ---------------------------------------- Tot 0.024088 -0.175747 -0.988579 ---------------------------------------- Max 0.793936 Res 0.123139 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.364203 constrained Stress-tensor-Voigt (kbar): -18.41 -17.02 -8.85 -0.10 -0.50 -0.00 (Free)E + p*V (eV/cell) -117934.1031 Target enthalpy (eV/cell) -117982.9473 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 1.849 -0.027 1.632 1.894 1.671 -0.077 -0.139 -0.078 0.007 0.006 0.004 0.006 0.006 2 6.738 1.846 -0.025 1.647 1.881 1.649 -0.077 -0.134 -0.077 0.006 0.006 0.003 0.006 0.007 3 6.759 1.849 -0.029 1.652 1.913 1.632 -0.072 -0.134 -0.079 0.007 0.005 0.004 0.005 0.007 4 6.765 1.805 -0.018 1.711 1.807 1.720 -0.094 -0.097 -0.094 0.007 0.006 0.004 0.003 0.005 5 6.739 1.850 -0.027 1.655 1.898 1.624 -0.077 -0.137 -0.075 0.006 0.006 0.003 0.006 0.007 6 6.763 1.846 -0.029 1.656 1.879 1.669 -0.082 -0.127 -0.076 0.007 0.005 0.004 0.005 0.006 7 6.787 1.876 -0.048 1.702 1.799 1.730 -0.097 -0.108 -0.100 0.007 0.006 0.005 0.006 0.009 8 6.752 1.852 -0.029 1.666 1.896 1.631 -0.081 -0.138 -0.074 0.007 0.006 0.004 0.006 0.006 9 6.763 1.790 -0.011 1.713 1.834 1.687 -0.087 -0.099 -0.087 0.003 0.004 0.003 0.005 0.008 10 6.743 1.846 -0.025 1.678 1.880 1.625 -0.079 -0.136 -0.075 0.006 0.006 0.004 0.006 0.007 11 6.734 1.850 -0.026 1.655 1.898 1.620 -0.076 -0.137 -0.076 0.006 0.006 0.003 0.006 0.007 12 6.786 1.795 -0.013 1.680 1.847 1.716 -0.079 -0.101 -0.085 0.007 0.005 0.004 0.005 0.004 25 6.805 1.860 -0.043 1.758 1.751 1.751 -0.101 -0.108 -0.097 0.007 0.008 0.006 0.008 0.006 26 6.798 1.861 -0.042 1.745 1.752 1.756 -0.100 -0.107 -0.101 0.006 0.007 0.005 0.008 0.007 27 6.799 1.872 -0.047 1.721 1.807 1.729 -0.104 -0.116 -0.097 0.009 0.006 0.007 0.006 0.006 28 6.814 1.859 -0.043 1.752 1.762 1.760 -0.099 -0.110 -0.104 0.006 0.008 0.006 0.008 0.007 29 6.806 1.858 -0.041 1.752 1.760 1.751 -0.101 -0.109 -0.098 0.007 0.008 0.006 0.008 0.006 30 6.793 1.857 -0.038 1.741 1.757 1.748 -0.097 -0.108 -0.100 0.006 0.007 0.005 0.007 0.007 31 6.794 1.860 -0.040 1.748 1.749 1.749 -0.099 -0.107 -0.098 0.006 0.008 0.005 0.007 0.006 32 6.799 1.858 -0.040 1.751 1.761 1.741 -0.100 -0.108 -0.097 0.007 0.007 0.006 0.008 0.006 33 6.791 1.860 -0.040 1.747 1.754 1.739 -0.097 -0.107 -0.097 0.006 0.007 0.005 0.007 0.006 34 6.774 1.820 -0.024 1.771 1.713 1.759 -0.102 -0.087 -0.105 0.006 0.004 0.007 0.005 0.006 35 6.792 1.860 -0.040 1.744 1.756 1.741 -0.097 -0.108 -0.097 0.006 0.007 0.005 0.007 0.006 36 6.813 1.859 -0.045 1.740 1.814 1.734 -0.107 -0.112 -0.102 0.007 0.006 0.006 0.006 0.008 49 6.840 1.856 -0.046 1.781 1.759 1.774 -0.110 -0.102 -0.109 0.007 0.008 0.006 0.008 0.007 50 6.820 1.855 -0.042 1.768 1.753 1.764 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.820 1.855 -0.042 1.767 1.751 1.768 -0.104 -0.103 -0.105 0.007 0.008 0.006 0.008 0.007 52 6.819 1.855 -0.042 1.768 1.753 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.819 1.855 -0.042 1.766 1.754 1.765 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.007 54 6.818 1.855 -0.041 1.767 1.752 1.762 -0.104 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.812 1.856 -0.041 1.755 1.758 1.761 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.816 1.855 -0.041 1.758 1.763 1.760 -0.103 -0.109 -0.102 0.007 0.008 0.006 0.008 0.007 57 6.809 1.856 -0.041 1.756 1.755 1.759 -0.101 -0.107 -0.101 0.006 0.007 0.006 0.008 0.007 58 6.828 1.856 -0.043 1.770 1.758 1.770 -0.106 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 59 6.812 1.856 -0.041 1.757 1.758 1.759 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 60 6.811 1.855 -0.041 1.761 1.752 1.760 -0.102 -0.106 -0.101 0.007 0.008 0.006 0.007 0.007 73 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 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 1.765 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 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 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 1.748 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 1.748 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 1.768 -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 1.748 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 1.766 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 1.749 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 1.773 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 1.736 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 11.150 0.355 0.224 1.966 1.978 1.968 1.979 1.960 0.009 0.007 0.009 0.007 0.009 0.229 0.227 0.222 14 11.137 0.318 0.249 1.960 1.971 1.962 1.971 1.956 0.010 0.009 0.011 0.010 0.010 0.227 0.239 0.233 15 11.161 0.415 0.225 1.967 1.982 1.968 1.989 1.964 0.011 0.006 0.003 0.003 0.010 0.234 0.179 0.205 16 11.130 0.317 0.248 1.955 1.978 1.966 1.974 1.967 0.010 0.007 0.010 0.008 0.010 0.217 0.231 0.232 17 11.137 0.333 0.240 1.963 1.976 1.967 1.979 1.959 0.010 0.008 0.010 0.007 0.010 0.224 0.228 0.223 18 11.116 0.310 0.254 1.952 1.978 1.964 1.975 1.960 0.011 0.008 0.010 0.008 0.011 0.220 0.228 0.227 19 11.133 0.326 0.246 1.952 1.975 1.960 1.973 1.956 0.011 0.009 0.011 0.009 0.011 0.230 0.234 0.230 20 11.130 0.316 0.247 1.971 1.975 1.971 1.977 1.952 0.009 0.007 0.010 0.007 0.010 0.224 0.231 0.222 21 11.138 0.330 0.243 1.947 1.974 1.966 1.973 1.964 0.010 0.009 0.011 0.009 0.011 0.233 0.235 0.224 22 11.142 0.101 0.403 1.975 1.975 1.980 1.975 1.977 0.006 0.007 0.005 0.005 0.006 0.253 0.242 0.232 23 11.140 0.334 0.240 1.950 1.974 1.967 1.974 1.962 0.010 0.009 0.011 0.008 0.011 0.231 0.234 0.225 24 11.160 0.432 0.215 1.970 1.986 1.969 1.981 1.968 0.009 0.003 0.002 0.006 0.011 0.213 0.170 0.224 37 11.190 0.277 0.292 1.977 1.979 1.968 1.976 1.974 0.004 0.004 0.005 0.005 0.006 0.236 0.244 0.243 38 11.178 0.360 0.223 1.973 1.978 1.972 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.233 0.225 0.228 39 11.184 0.351 0.235 1.976 1.978 1.973 1.977 1.976 0.005 0.006 0.008 0.006 0.006 0.223 0.223 0.242 40 11.180 0.363 0.222 1.972 1.978 1.972 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.234 0.225 0.229 41 11.186 0.355 0.228 1.976 1.977 1.974 1.978 1.974 0.005 0.005 0.007 0.005 0.006 0.232 0.227 0.236 42 11.179 0.367 0.218 1.974 1.979 1.973 1.979 1.974 0.006 0.005 0.008 0.005 0.007 0.231 0.223 0.230 43 11.192 0.371 0.220 1.974 1.978 1.974 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.232 0.223 0.236 44 11.186 0.375 0.214 1.975 1.979 1.974 1.979 1.971 0.006 0.005 0.008 0.006 0.007 0.231 0.227 0.229 45 11.189 0.376 0.215 1.974 1.978 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.232 0.222 0.234 46 11.189 0.381 0.215 1.978 1.978 1.972 1.976 1.973 0.006 0.006 0.009 0.007 0.006 0.235 0.219 0.227 47 11.204 0.389 0.210 1.973 1.980 1.974 1.979 1.976 0.006 0.005 0.008 0.006 0.007 0.225 0.229 0.239 48 11.164 0.325 0.246 1.977 1.977 1.972 1.979 1.974 0.006 0.006 0.007 0.006 0.005 0.237 0.224 0.222 61 11.172 0.333 0.236 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.229 0.233 62 11.157 0.319 0.242 1.976 1.979 1.974 1.980 1.975 0.005 0.005 0.007 0.005 0.005 0.228 0.225 0.232 63 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 0.233 64 11.173 0.330 0.238 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.230 0.234 65 11.171 0.332 0.236 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 66 11.174 0.328 0.240 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.232 0.233 67 11.173 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.228 68 11.171 0.342 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 69 11.171 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 0.228 70 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 0.230 0.229 0.230 71 11.177 0.338 0.235 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.006 0.005 0.006 0.233 0.232 0.229 72 11.172 0.343 0.230 1.976 1.980 1.973 1.979 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 0.233 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 0.321 0.244 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 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 0.231 91 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 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 1.975 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 0.201 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 2.139 0.476 0.034 0.174 0.279 0.157 0.122 0.061 0.140 0.152 0.129 0.113 0.144 0.158 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1608 MB siesta: ============================== Begin CG move = 116 ============================== outcoor: Atomic coordinates (fractional): 0.48559635 0.42032322 0.37792383 1 1 O 0.48241341 0.91997055 0.37401422 1 2 O 0.98587803 0.15422704 0.38217852 1 3 O 0.99283402 0.64874921 0.37490466 1 4 O 0.65375982 0.16915546 0.37599985 1 5 O 0.64187447 0.67639859 0.38232571 1 6 O 0.82685093 0.42389886 0.38063012 1 7 O 0.82080915 0.91096787 0.37635615 1 8 O 0.14376654 0.43171096 0.37563200 1 9 O 0.14931333 0.91135895 0.37605670 1 10 O 0.31543574 0.17082166 0.37583003 1 11 O 0.30737307 0.66133619 0.37675489 1 12 O 0.65206777 0.33768859 0.36788064 2 13 Zn 0.65076370 0.83636335 0.36585687 2 14 Zn 0.99393751 0.31987102 0.38422180 2 15 Zn 0.98468163 0.82775543 0.36545111 2 16 Zn 0.31806593 0.33872730 0.36718025 2 17 Zn 0.31772361 0.83021591 0.36685620 2 18 Zn 0.48444903 0.08839193 0.36574197 2 19 Zn 0.48545159 0.58723078 0.36788899 2 20 Zn 0.15151113 0.07897033 0.36758465 2 21 Zn -0.06652447 0.49369720 0.34841114 2 22 Zn 0.81859829 0.07929195 0.36776235 2 23 Zn 0.80696338 0.59746349 0.38910508 2 24 Zn 0.64647415 0.33513307 0.32432807 1 25 O 0.65287764 0.83017796 0.32292960 1 26 O 0.97872469 0.34332112 0.32417340 1 27 O 0.98466501 0.83719218 0.32286076 1 28 O 0.31788928 0.33680795 0.32361474 1 29 O 0.31529749 0.82980416 0.32295289 1 30 O 0.48400220 0.08353177 0.32201811 1 31 O 0.48549509 0.58632807 0.32417565 1 32 O 0.14983187 0.08834330 0.32347952 1 33 O 0.14527300 0.58306055 0.32726605 1 34 O 0.81833941 0.08776116 0.32355364 1 35 O 0.82571090 0.57969357 0.31957397 1 36 O 0.80614370 0.40678699 0.30702116 2 37 Zn 0.81655601 0.92127824 0.30956479 2 38 Zn 0.15122359 0.41307837 0.30939590 2 39 Zn 0.15244494 0.92148236 0.30963319 2 40 Zn 0.48353727 0.42053237 0.30961616 2 41 Zn 0.48398997 0.91341554 0.30973714 2 42 Zn 0.65057604 0.16979501 0.30928594 2 43 Zn 0.65265884 0.66326046 0.30910810 2 44 Zn 0.31772534 0.17050812 0.30922533 2 45 Zn 0.31767355 0.66356657 0.30924078 2 46 Zn 0.98396973 0.17218667 0.30969032 2 47 Zn 0.98585931 0.67668996 0.30752132 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 0.16014610 0.58607856 0.36678891 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: 117 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = -0.0000 0.0000 -7.2398 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 -117982.8822 -117982.8474 -117982.9319 0.0434 -5.0886 Dipole moment in unit cell = -0.0000 0.0000 -8.6407 D Electric field for dipole correction = 0.000000 -0.000000 0.002388 Ry/Bohr/e siesta: 2 -117984.2156 -117982.7930 -117982.8797 1.6126 -4.6225 Dipole moment in unit cell = -0.0000 0.0000 -7.2968 D Electric field for dipole correction = 0.000000 -0.000000 0.002017 Ry/Bohr/e siesta: 3 -117982.8812 -117982.8481 -117982.8733 0.0347 -5.0825 Dipole moment in unit cell = -0.0000 0.0000 -7.3079 D Electric field for dipole correction = 0.000000 -0.000000 0.002020 Ry/Bohr/e siesta: 4 -117982.8813 -117982.8485 -117982.9327 0.0337 -5.0809 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: 5 -117982.8790 -117982.8524 -117982.9363 0.0294 -5.0813 Dipole moment in unit cell = -0.0000 0.0000 -7.3207 D Electric field for dipole correction = 0.000000 -0.000000 0.002023 Ry/Bohr/e siesta: 6 -117982.8787 -117982.8559 -117982.9413 0.0245 -5.0773 Dipole moment in unit cell = -0.0000 0.0000 -7.3967 D Electric field for dipole correction = 0.000000 -0.000000 0.002044 Ry/Bohr/e siesta: 7 -117982.8795 -117982.8649 -117982.9502 0.0168 -5.0676 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: 8 -117982.8807 -117982.8675 -117982.9517 0.0179 -5.0666 Dipole moment in unit cell = -0.0000 0.0000 -7.3429 D Electric field for dipole correction = 0.000000 -0.000000 0.002030 Ry/Bohr/e siesta: 9 -117982.8794 -117982.8712 -117982.9546 0.0115 -5.0761 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: 10 -117982.8791 -117982.8744 -117982.9586 0.0197 -5.0856 Dipole moment in unit cell = -0.0000 0.0000 -7.3116 D Electric field for dipole correction = 0.000000 -0.000000 0.002021 Ry/Bohr/e siesta: 11 -117982.8793 -117982.8748 -117982.9599 0.0128 -5.0823 Dipole moment in unit cell = -0.0000 0.0000 -7.3336 D Electric field for dipole correction = 0.000000 -0.000000 0.002027 Ry/Bohr/e siesta: 12 -117982.8794 -117982.8745 -117982.9589 0.0062 -5.0793 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: 13 -117982.8788 -117982.8759 -117982.9598 0.0039 -5.0825 Dipole moment in unit cell = -0.0000 0.0000 -7.2983 D Electric field for dipole correction = 0.000000 -0.000000 0.002017 Ry/Bohr/e siesta: 14 -117982.8788 -117982.8763 -117982.9609 0.0030 -5.0833 Dipole moment in unit cell = -0.0000 0.0000 -7.3233 D Electric field for dipole correction = 0.000000 -0.000000 0.002024 Ry/Bohr/e siesta: 15 -117982.8785 -117982.8765 -117982.9612 0.0020 -5.0792 Dipole moment in unit cell = -0.0000 0.0000 -7.3207 D Electric field for dipole correction = 0.000000 -0.000000 0.002023 Ry/Bohr/e siesta: 16 -117982.8785 -117982.8766 -117982.9611 0.0015 -5.0795 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: 17 -117982.8785 -117982.8771 -117982.9616 0.0005 -5.0797 Dipole moment in unit cell = -0.0000 0.0000 -7.3166 D Electric field for dipole correction = 0.000000 -0.000000 0.002022 Ry/Bohr/e siesta: E_KS(eV) = -117982.8771 siesta: Atomic forces (eV/Ang): 1 -0.017323 0.013058 -0.002572 2 -0.022942 -0.032090 -0.003541 3 -0.020396 0.094918 0.012516 4 -0.040869 -0.032230 -0.041659 5 -0.020238 0.014032 -0.009418 6 -0.002383 0.007166 0.009786 7 -0.023704 0.039974 0.065586 8 -0.021225 -0.008357 -0.025179 9 0.023195 0.030435 0.011620 10 0.045648 0.009411 -0.020289 11 -0.015099 0.005016 -0.000495 12 -0.029153 -0.008593 -0.037818 13 -0.012384 0.012370 0.004882 14 -0.018962 0.005869 0.001292 15 0.051631 -0.076462 0.010842 16 0.020785 -0.015666 0.101720 17 -0.013265 -0.047680 0.034434 18 0.017618 -0.019665 0.000756 19 -0.040985 -0.018081 -0.039724 20 -0.012440 0.002846 0.013631 21 0.035985 -0.007786 -0.023800 22 -0.039813 0.039849 0.002960 23 -0.021333 0.008388 -0.045543 24 0.051056 -0.005452 -0.002527 25 -0.007726 -0.017992 0.050156 26 0.010314 -0.004023 -0.002055 27 0.040909 -0.001041 -0.003104 28 -0.005423 0.002773 -0.017542 29 0.002690 0.019019 -0.005140 30 0.011754 0.003016 -0.007950 31 -0.004018 0.003529 0.007763 32 -0.071440 0.036213 -0.046806 33 0.002454 0.010056 0.000781 34 0.043755 0.008426 -0.075049 35 0.006239 0.005125 0.019989 36 -0.056168 -0.060701 -0.001098 37 -0.014154 -0.083474 -0.033985 38 0.024751 0.016438 0.010011 39 -0.015271 0.018778 0.008232 40 -0.003180 0.010549 0.001676 41 -0.008210 0.002480 0.031981 42 -0.020944 -0.009963 -0.011322 43 0.013632 -0.015270 0.001423 44 -0.007549 0.004913 0.032551 45 0.001365 0.001816 -0.000067 46 -0.074440 0.005746 0.013906 47 0.008370 0.009951 -0.007498 48 -0.018065 -0.076365 0.009856 49 -0.036728 -0.064422 -0.769488 50 0.013907 0.014160 0.279033 51 -0.004054 0.132363 0.443592 52 -0.011713 0.009873 0.289998 53 0.031748 0.069105 0.376654 54 -0.000668 -0.045177 0.279448 55 0.054634 0.129649 0.552341 56 0.012897 -0.067979 0.515568 57 -0.014358 0.160523 0.630685 58 0.172166 0.018783 0.080026 59 -0.039605 0.099053 0.495853 60 -0.122772 -0.152947 0.736916 61 -0.020764 0.028905 0.097343 62 -0.086001 0.084623 0.121637 63 -0.011887 0.010655 0.160169 64 0.053340 0.065073 0.013331 65 0.038315 0.033305 0.106139 66 0.051868 0.029126 -0.078181 67 0.047135 -0.122091 -0.086184 68 0.022337 0.054175 -0.008826 69 0.033786 -0.126531 -0.130401 70 0.007341 0.108705 -0.096696 71 -0.101803 -0.132861 -0.221314 72 -0.028489 -0.004440 -0.010036 73 0.008370 0.007502 -0.051640 74 0.022866 -0.002668 0.007920 75 0.003282 0.007374 -0.058564 76 -0.004572 0.008667 -0.025574 77 -0.006889 0.005270 -0.056408 78 -0.009906 0.002351 -0.007980 79 -0.007192 0.022209 0.012986 80 -0.007345 -0.018905 0.007267 81 0.000569 0.025937 0.028559 82 -0.000750 -0.016557 0.015694 83 0.004286 0.018889 0.011295 84 0.008675 -0.009924 -0.004684 85 0.000264 0.020776 0.098466 86 0.002956 0.045401 0.070079 87 0.002721 0.029228 0.111233 88 0.004914 0.040780 0.087784 89 -0.005175 0.023232 0.109328 90 -0.010452 0.047085 0.102952 91 0.007544 -0.021409 -0.109905 92 0.002842 -0.009773 -0.103265 93 -0.006585 -0.024940 -0.117069 94 -0.007125 -0.013406 -0.102639 95 -0.001621 -0.020734 -0.108248 96 0.003928 -0.005361 -0.094260 97 -0.001086 0.024798 0.151634 98 -0.001097 0.019213 0.157173 99 -0.000255 0.026854 0.155798 100 -0.000083 0.019952 0.160118 101 0.001877 0.024301 0.151828 102 0.002758 0.017846 0.158101 103 0.003295 -0.015814 0.019198 104 0.003809 -0.019151 0.012716 105 -0.001083 -0.016364 0.013594 106 -0.001673 -0.019466 0.009394 107 -0.002084 -0.014901 0.017470 108 -0.001077 -0.018374 0.015933 109 0.000135 -0.171857 -0.166794 110 -0.000142 -0.168874 -0.170643 111 0.001509 -0.170373 -0.168056 112 0.001199 -0.167799 -0.171636 113 -0.002644 -0.170405 -0.168748 114 -0.001803 -0.168074 -0.172500 115 0.000108 0.067352 -0.204623 116 -0.001493 0.072320 -0.203762 117 -0.001984 0.066544 -0.201662 118 -0.001588 0.070744 -0.203050 119 0.001666 0.064723 -0.203728 120 0.001260 0.071538 -0.202396 121 -0.000161 0.067919 -0.342344 122 -0.000138 0.066017 -0.339082 123 0.000577 0.069017 -0.336276 124 0.000579 0.066784 -0.335554 125 -0.000479 0.067196 -0.349805 126 -0.000244 0.064817 -0.350184 127 -0.000056 -0.030009 -0.205640 128 0.000083 -0.030680 -0.207852 129 0.000119 -0.030774 -0.210551 130 -0.000025 -0.031065 -0.210090 131 -0.000060 -0.028873 -0.197294 132 -0.000128 -0.028944 -0.196275 133 -0.042771 -0.041354 0.003282 ---------------------------------------- Tot -0.243894 -0.001291 -0.897197 ---------------------------------------- Max 0.769488 Res 0.116266 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.101720 constrained Stress-tensor-Voigt (kbar): -18.27 -17.14 -8.72 -0.08 -0.52 -0.04 (Free)E + p*V (eV/cell) -117934.2854 Target enthalpy (eV/cell) -117982.9617 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 1.849 -0.027 1.632 1.893 1.671 -0.077 -0.139 -0.078 0.007 0.006 0.004 0.006 0.006 2 6.738 1.846 -0.025 1.648 1.880 1.649 -0.077 -0.134 -0.076 0.006 0.006 0.003 0.006 0.007 3 6.758 1.849 -0.029 1.651 1.913 1.632 -0.071 -0.134 -0.080 0.007 0.005 0.004 0.005 0.007 4 6.767 1.806 -0.019 1.713 1.807 1.721 -0.094 -0.098 -0.094 0.007 0.006 0.004 0.003 0.005 5 6.736 1.851 -0.027 1.655 1.895 1.624 -0.077 -0.136 -0.075 0.006 0.006 0.003 0.006 0.006 6 6.763 1.846 -0.029 1.655 1.879 1.670 -0.082 -0.127 -0.077 0.007 0.005 0.004 0.005 0.006 7 6.788 1.875 -0.048 1.702 1.802 1.729 -0.096 -0.109 -0.100 0.007 0.006 0.005 0.006 0.008 8 6.750 1.853 -0.029 1.666 1.895 1.631 -0.081 -0.138 -0.074 0.007 0.006 0.004 0.006 0.006 9 6.765 1.790 -0.012 1.715 1.835 1.688 -0.087 -0.100 -0.088 0.003 0.004 0.003 0.005 0.008 10 6.744 1.846 -0.025 1.678 1.881 1.626 -0.079 -0.136 -0.075 0.006 0.006 0.004 0.006 0.007 11 6.735 1.850 -0.026 1.655 1.898 1.620 -0.076 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 12 6.787 1.796 -0.013 1.681 1.846 1.716 -0.079 -0.101 -0.085 0.007 0.005 0.004 0.005 0.004 25 6.805 1.860 -0.043 1.757 1.750 1.752 -0.101 -0.108 -0.097 0.007 0.008 0.006 0.008 0.006 26 6.798 1.861 -0.042 1.745 1.752 1.756 -0.100 -0.107 -0.101 0.006 0.007 0.005 0.008 0.007 27 6.800 1.872 -0.048 1.720 1.809 1.730 -0.104 -0.116 -0.097 0.009 0.006 0.007 0.006 0.006 28 6.813 1.859 -0.042 1.752 1.760 1.761 -0.098 -0.109 -0.104 0.006 0.008 0.006 0.008 0.007 29 6.806 1.858 -0.041 1.753 1.760 1.750 -0.101 -0.109 -0.098 0.007 0.008 0.006 0.008 0.006 30 6.793 1.857 -0.038 1.741 1.757 1.748 -0.097 -0.107 -0.100 0.006 0.007 0.005 0.008 0.007 31 6.794 1.860 -0.040 1.749 1.749 1.749 -0.100 -0.107 -0.098 0.006 0.008 0.005 0.007 0.006 32 6.800 1.857 -0.040 1.752 1.762 1.740 -0.100 -0.108 -0.097 0.007 0.007 0.006 0.008 0.006 33 6.792 1.860 -0.040 1.747 1.755 1.740 -0.097 -0.107 -0.097 0.006 0.007 0.005 0.007 0.006 34 6.771 1.822 -0.025 1.770 1.709 1.759 -0.101 -0.086 -0.106 0.006 0.004 0.007 0.005 0.006 35 6.792 1.860 -0.040 1.745 1.755 1.743 -0.097 -0.107 -0.098 0.006 0.007 0.005 0.007 0.006 36 6.814 1.859 -0.046 1.739 1.819 1.732 -0.106 -0.114 -0.102 0.007 0.006 0.006 0.006 0.008 49 6.840 1.856 -0.046 1.781 1.759 1.774 -0.110 -0.102 -0.109 0.007 0.008 0.006 0.008 0.007 50 6.820 1.855 -0.042 1.768 1.753 1.764 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.820 1.855 -0.042 1.767 1.751 1.768 -0.104 -0.103 -0.105 0.007 0.008 0.006 0.008 0.007 52 6.819 1.855 -0.042 1.768 1.753 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.819 1.855 -0.042 1.766 1.754 1.764 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.007 54 6.818 1.855 -0.041 1.767 1.753 1.763 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.812 1.856 -0.041 1.755 1.757 1.761 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.815 1.855 -0.041 1.757 1.763 1.759 -0.102 -0.109 -0.102 0.007 0.008 0.006 0.008 0.007 57 6.809 1.855 -0.041 1.757 1.755 1.759 -0.101 -0.107 -0.101 0.006 0.007 0.006 0.008 0.007 58 6.827 1.856 -0.043 1.769 1.757 1.770 -0.106 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 59 6.813 1.856 -0.041 1.757 1.758 1.760 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 60 6.811 1.855 -0.041 1.761 1.752 1.760 -0.102 -0.106 -0.101 0.007 0.008 0.006 0.007 0.007 73 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 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 1.765 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 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 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 -0.042 1.766 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 1.748 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 1.768 -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 1.748 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 1.766 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 1.749 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 1.773 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 1.736 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 0.356 0.224 1.966 1.978 1.968 1.979 1.959 0.009 0.007 0.009 0.007 0.009 0.229 0.227 0.222 14 11.138 0.318 0.249 1.960 1.971 1.962 1.971 1.956 0.010 0.009 0.011 0.010 0.010 0.227 0.239 0.233 15 11.161 0.415 0.225 1.967 1.982 1.968 1.989 1.964 0.011 0.006 0.003 0.003 0.009 0.234 0.180 0.205 16 11.130 0.318 0.247 1.955 1.979 1.966 1.974 1.968 0.010 0.007 0.010 0.008 0.010 0.217 0.230 0.232 17 11.136 0.333 0.240 1.963 1.976 1.967 1.979 1.959 0.010 0.008 0.010 0.007 0.010 0.224 0.228 0.223 18 11.115 0.309 0.255 1.952 1.978 1.964 1.975 1.960 0.011 0.008 0.010 0.008 0.011 0.220 0.229 0.227 19 11.135 0.328 0.245 1.952 1.975 1.960 1.973 1.957 0.011 0.009 0.011 0.009 0.011 0.230 0.234 0.230 20 11.130 0.315 0.247 1.971 1.975 1.972 1.977 1.952 0.009 0.007 0.010 0.007 0.010 0.224 0.231 0.222 21 11.139 0.331 0.242 1.947 1.974 1.966 1.973 1.964 0.010 0.009 0.011 0.008 0.011 0.233 0.235 0.224 22 11.138 0.100 0.401 1.975 1.976 1.980 1.975 1.977 0.006 0.007 0.005 0.005 0.006 0.251 0.241 0.232 23 11.140 0.334 0.240 1.950 1.974 1.966 1.974 1.963 0.010 0.009 0.011 0.008 0.011 0.231 0.234 0.225 24 11.156 0.430 0.214 1.970 1.986 1.970 1.981 1.968 0.009 0.003 0.002 0.006 0.011 0.213 0.169 0.224 37 11.189 0.279 0.290 1.977 1.979 1.968 1.976 1.974 0.004 0.004 0.006 0.005 0.006 0.236 0.243 0.243 38 11.179 0.361 0.223 1.973 1.978 1.972 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.234 0.225 0.228 39 11.185 0.351 0.235 1.976 1.978 1.973 1.977 1.976 0.005 0.005 0.008 0.006 0.006 0.223 0.224 0.242 40 11.181 0.363 0.221 1.972 1.978 1.972 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.234 0.225 0.229 41 11.186 0.355 0.228 1.976 1.977 1.974 1.978 1.973 0.005 0.005 0.007 0.005 0.006 0.232 0.227 0.236 42 11.179 0.367 0.218 1.974 1.979 1.973 1.979 1.974 0.006 0.005 0.008 0.005 0.007 0.231 0.223 0.230 43 11.193 0.373 0.218 1.974 1.978 1.974 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.232 0.223 0.236 44 11.187 0.375 0.214 1.975 1.979 1.974 1.979 1.971 0.006 0.005 0.008 0.006 0.007 0.231 0.227 0.229 45 11.189 0.375 0.216 1.974 1.978 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.231 0.222 0.234 46 11.188 0.380 0.215 1.978 1.978 1.972 1.977 1.973 0.006 0.006 0.009 0.007 0.006 0.234 0.220 0.227 47 11.202 0.388 0.210 1.973 1.980 1.974 1.978 1.976 0.006 0.005 0.008 0.006 0.007 0.225 0.229 0.238 48 11.168 0.330 0.245 1.977 1.977 1.972 1.979 1.974 0.006 0.006 0.007 0.006 0.005 0.238 0.225 0.222 61 11.172 0.332 0.236 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.229 0.233 62 11.157 0.319 0.242 1.976 1.979 1.974 1.980 1.975 0.005 0.005 0.007 0.005 0.005 0.228 0.225 0.232 63 11.166 0.328 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 0.233 64 11.173 0.330 0.238 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.230 0.234 65 11.171 0.332 0.236 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 66 11.174 0.328 0.239 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.232 0.233 67 11.173 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.228 68 11.171 0.342 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 69 11.171 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 0.228 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 11.177 0.338 0.235 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.006 0.005 0.006 0.233 0.232 0.229 72 11.172 0.343 0.230 1.976 1.980 1.973 1.979 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 0.233 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 0.321 0.244 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 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 0.231 91 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 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 1.975 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 0.201 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 2.140 0.477 0.034 0.173 0.280 0.155 0.122 0.061 0.142 0.153 0.128 0.112 0.144 0.159 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 42. Mean atomic displacement = 0.0074 * Maximum dynamic memory allocated = 1611 MB siesta: ============================== Begin CG move = 117 ============================== outcoor: Atomic coordinates (fractional): 0.48522269 0.42038693 0.37792679 1 1 O 0.48220670 0.91990814 0.37401463 1 2 O 0.98590442 0.15479727 0.38223941 1 3 O 0.99242081 0.64868492 0.37477737 1 4 O 0.65372563 0.16909412 0.37595315 1 5 O 0.64170188 0.67657207 0.38239351 1 6 O 0.82615098 0.42389268 0.38085947 1 7 O 0.82079304 0.91086831 0.37622414 1 8 O 0.14374546 0.43185147 0.37563179 1 9 O 0.14947374 0.91126626 0.37598502 1 10 O 0.31543346 0.17065940 0.37582379 1 11 O 0.30685110 0.66120637 0.37657859 1 12 O 0.65164549 0.33761643 0.36789453 2 13 Zn 0.65060606 0.83656050 0.36585656 2 14 Zn 0.99437077 0.31947374 0.38428423 2 15 Zn 0.98484961 0.82759332 0.36552631 2 16 Zn 0.31790188 0.33828165 0.36725163 2 17 Zn 0.31790909 0.83019979 0.36682853 2 18 Zn 0.48431472 0.08830532 0.36570159 2 19 Zn 0.48524316 0.58716134 0.36793522 2 20 Zn 0.15165320 0.07898922 0.36758267 2 21 Zn -0.06878517 0.49355033 0.34849061 2 22 Zn 0.81864948 0.07934007 0.36770888 2 23 Zn 0.80714816 0.59763070 0.38907722 2 24 Zn 0.64653911 0.33488281 0.32439889 1 25 O 0.65301097 0.83004510 0.32297603 1 26 O 0.97919704 0.34351924 0.32419664 1 27 O 0.98459293 0.83714539 0.32266373 1 28 O 0.31788300 0.33699802 0.32361904 1 29 O 0.31554451 0.82978890 0.32291990 1 30 O 0.48402296 0.08353181 0.32204116 1 31 O 0.48542608 0.58635924 0.32412240 1 32 O 0.14985558 0.08842593 0.32351704 1 33 O 0.14610384 0.58354257 0.32706501 1 34 O 0.81849150 0.08786927 0.32353591 1 35 O 0.82547390 0.57916228 0.31952470 1 36 O 0.80602089 0.40562664 0.30692414 2 37 Zn 0.81668392 0.92134177 0.30957189 2 38 Zn 0.15109285 0.41333479 0.30940178 2 39 Zn 0.15246018 0.92153085 0.30963600 2 40 Zn 0.48352010 0.42052087 0.30964066 2 41 Zn 0.48391947 0.91335307 0.30973485 2 42 Zn 0.65065136 0.16955132 0.30930277 2 43 Zn 0.65270909 0.66328063 0.30912074 2 44 Zn 0.31777148 0.17059787 0.30925399 2 45 Zn 0.31711000 0.66347881 0.30927555 2 46 Zn 0.98413093 0.17231165 0.30970153 2 47 Zn 0.98598678 0.67582037 0.30752022 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 0.15956731 0.58569617 0.36663515 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: 118 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = -0.0000 0.0000 -7.2779 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 -117982.8853 -117982.8893 -117982.9739 0.0206 -5.0799 Dipole moment in unit cell = -0.0000 0.0000 -9.4145 D Electric field for dipole correction = 0.000000 -0.000000 0.002602 Ry/Bohr/e siesta: 2 -117983.4773 -117982.8148 -117982.9002 0.7834 -4.6542 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: 3 -117982.8846 -117982.8879 -117982.9709 0.0196 -5.0719 Dipole moment in unit cell = -0.0000 0.0000 -7.3788 D Electric field for dipole correction = 0.000000 -0.000000 0.002040 Ry/Bohr/e siesta: 4 -117982.8846 -117982.8875 -117982.9709 0.0192 -5.0711 Dipole moment in unit cell = -0.0000 0.0000 -7.3258 D Electric field for dipole correction = 0.000000 -0.000000 0.002025 Ry/Bohr/e siesta: 5 -117982.8836 -117982.8877 -117982.9709 0.0178 -5.0776 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: 6 -117982.8832 -117982.8870 -117982.9711 0.0143 -5.0841 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: 7 -117982.8834 -117982.8857 -117982.9705 0.0107 -5.0851 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: 8 -117982.8830 -117982.8849 -117982.9695 0.0083 -5.0847 Dipole moment in unit cell = -0.0000 0.0000 -7.3097 D Electric field for dipole correction = 0.000000 -0.000000 0.002020 Ry/Bohr/e siesta: 9 -117982.8825 -117982.8828 -117982.9677 0.0076 -5.0786 Dipole moment in unit cell = -0.0000 0.0000 -7.3182 D Electric field for dipole correction = 0.000000 -0.000000 0.002023 Ry/Bohr/e siesta: 10 -117982.8828 -117982.8823 -117982.9671 0.0047 -5.0780 Dipole moment in unit cell = -0.0000 0.0000 -7.3238 D Electric field for dipole correction = 0.000000 -0.000000 0.002024 Ry/Bohr/e siesta: 11 -117982.8827 -117982.8819 -117982.9664 0.0022 -5.0766 Dipole moment in unit cell = -0.0000 0.0000 -7.3282 D Electric field for dipole correction = 0.000000 -0.000000 0.002026 Ry/Bohr/e siesta: 12 -117982.8829 -117982.8818 -117982.9662 0.0028 -5.0765 Dipole moment in unit cell = -0.0000 0.0000 -7.3194 D Electric field for dipole correction = 0.000000 -0.000000 0.002023 Ry/Bohr/e siesta: 13 -117982.8828 -117982.8818 -117982.9660 0.0023 -5.0781 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: 14 -117982.8827 -117982.8819 -117982.9661 0.0017 -5.0801 Dipole moment in unit cell = -0.0000 0.0000 -7.3105 D Electric field for dipole correction = 0.000000 -0.000000 0.002021 Ry/Bohr/e siesta: 15 -117982.8827 -117982.8819 -117982.9663 0.0010 -5.0796 Dipole moment in unit cell = -0.0000 0.0000 -7.3092 D Electric field for dipole correction = 0.000000 -0.000000 0.002020 Ry/Bohr/e siesta: 16 -117982.8827 -117982.8821 -117982.9665 0.0012 -5.0797 Dipole moment in unit cell = -0.0000 0.0000 -7.3165 D Electric field for dipole correction = 0.000000 -0.000000 0.002022 Ry/Bohr/e siesta: 17 -117982.8827 -117982.8821 -117982.9665 0.0008 -5.0786 Dipole moment in unit cell = -0.0000 0.0000 -7.3130 D Electric field for dipole correction = 0.000000 -0.000000 0.002021 Ry/Bohr/e siesta: 18 -117982.8826 -117982.8821 -117982.9665 0.0004 -5.0791 Dipole moment in unit cell = -0.0000 0.0000 -7.3119 D Electric field for dipole correction = 0.000000 -0.000000 0.002021 Ry/Bohr/e siesta: E_KS(eV) = -117982.8821 siesta: Atomic forces (eV/Ang): 1 -0.008831 -0.008836 -0.000173 2 0.000433 -0.010705 0.007315 3 -0.024197 -0.116243 -0.031443 4 -0.005895 -0.044392 -0.073260 5 -0.027401 0.000488 -0.001422 6 0.008238 -0.008182 -0.006467 7 0.057174 -0.012458 0.037162 8 0.000518 0.017949 -0.002306 9 -0.007520 -0.036327 0.018260 10 0.030349 0.027291 -0.006852 11 -0.010216 -0.003978 0.018560 12 -0.034244 -0.013974 -0.037556 13 0.018696 0.025242 0.025441 14 -0.009918 -0.037718 0.001136 15 -0.021090 0.209676 -0.027514 16 0.002949 0.022637 -0.004083 17 0.000936 0.056599 -0.013059 18 -0.024339 -0.054415 -0.022666 19 -0.011626 0.005830 -0.014013 20 0.015319 0.037979 -0.016540 21 -0.025473 -0.013571 -0.010294 22 0.195340 -0.020591 0.008435 23 -0.000777 0.015459 -0.010216 24 -0.062792 0.004457 0.049734 25 -0.027592 -0.010147 0.026079 26 -0.002662 0.026204 -0.018395 27 -0.018167 0.004723 0.011889 28 0.013299 -0.057847 0.048111 29 -0.009881 -0.003287 0.003629 30 -0.013835 0.025624 -0.002445 31 -0.008206 -0.005762 -0.008996 32 -0.058491 0.035556 -0.021032 33 0.005396 0.005371 -0.007871 34 -0.024889 -0.045248 -0.019003 35 0.011802 0.003851 0.023582 36 -0.065892 -0.062741 -0.031065 37 0.034210 -0.152952 0.022198 38 0.000621 -0.003865 0.005123 39 0.029538 0.002608 0.001224 40 0.002144 -0.002591 0.003916 41 0.004474 0.015203 0.021045 42 0.013263 -0.008378 -0.015682 43 -0.004242 0.010490 -0.007675 44 -0.025649 -0.003502 0.024051 45 -0.004851 0.003360 -0.013636 46 0.045695 0.027758 -0.026212 47 0.000344 -0.013258 -0.013380 48 -0.050419 -0.107945 0.016523 49 -0.033195 -0.066451 -0.802456 50 0.007377 0.021199 0.272512 51 -0.008068 0.129133 0.438251 52 -0.006915 0.017827 0.283227 53 0.038892 0.062573 0.382032 54 0.002543 -0.040913 0.279323 55 0.057123 0.132320 0.559062 56 0.017040 -0.068674 0.514605 57 -0.016069 0.165508 0.635393 58 0.166346 0.009669 0.067992 59 -0.038571 0.098494 0.502280 60 -0.122612 -0.150557 0.726040 61 -0.020229 0.023324 0.097428 62 -0.085684 0.094094 0.123071 63 -0.014292 0.009830 0.160675 64 0.048060 0.069373 0.022538 65 0.040589 0.029749 0.107399 66 0.056693 0.033329 -0.077424 67 0.046971 -0.120599 -0.082531 68 0.019783 0.047416 -0.004268 69 0.043775 -0.127031 -0.136832 70 0.007330 0.106275 -0.084936 71 -0.113184 -0.134137 -0.229551 72 -0.025672 -0.005560 -0.007538 73 0.008092 0.009000 -0.052360 74 0.022294 -0.005174 0.007882 75 0.003820 0.007991 -0.058678 76 -0.003505 0.008012 -0.028086 77 -0.007035 0.006464 -0.057420 78 -0.010389 0.001125 -0.011854 79 -0.007100 0.021598 0.011809 80 -0.006380 -0.017608 0.004410 81 -0.000508 0.025575 0.029263 82 -0.001071 -0.016483 0.013390 83 0.005265 0.018525 0.012155 84 0.008110 -0.009510 -0.006505 85 0.000469 0.020165 0.098427 86 0.004087 0.045620 0.071638 87 0.002537 0.029304 0.111651 88 0.004539 0.040863 0.090104 89 -0.005187 0.022761 0.109173 90 -0.011226 0.047464 0.103982 91 0.008126 -0.020411 -0.109139 92 0.003161 -0.010342 -0.102179 93 -0.006484 -0.024689 -0.117851 94 -0.007062 -0.013872 -0.101660 95 -0.002285 -0.019918 -0.107640 96 0.003542 -0.005990 -0.093779 97 -0.001011 0.024796 0.151481 98 -0.000979 0.019087 0.156581 99 -0.000336 0.027042 0.155749 100 -0.000364 0.019800 0.159843 101 0.001922 0.024400 0.151897 102 0.002901 0.017695 0.157860 103 0.003253 -0.015844 0.019235 104 0.003792 -0.018963 0.012484 105 -0.000941 -0.016461 0.013383 106 -0.001579 -0.019289 0.009040 107 -0.002214 -0.015025 0.017156 108 -0.001132 -0.018195 0.015594 109 0.000068 -0.171968 -0.166724 110 -0.000266 -0.168749 -0.170397 111 0.001556 -0.170446 -0.167917 112 0.001308 -0.167694 -0.171306 113 -0.002622 -0.170479 -0.168631 114 -0.001782 -0.167908 -0.172412 115 0.000221 0.067340 -0.204650 116 -0.001429 0.072284 -0.203613 117 -0.002061 0.066527 -0.201718 118 -0.001643 0.070710 -0.202917 119 0.001631 0.064734 -0.203654 120 0.001256 0.071444 -0.202155 121 -0.000139 0.067893 -0.342357 122 -0.000096 0.065979 -0.339150 123 0.000584 0.069009 -0.336279 124 0.000572 0.066744 -0.335640 125 -0.000480 0.067178 -0.349837 126 -0.000274 0.064795 -0.350288 127 -0.000059 -0.030001 -0.205555 128 0.000089 -0.030670 -0.207762 129 0.000121 -0.030762 -0.210463 130 -0.000023 -0.031048 -0.210003 131 -0.000062 -0.028866 -0.197209 132 -0.000135 -0.028932 -0.196187 133 0.012478 0.019133 -0.011798 ---------------------------------------- Tot -0.012394 -0.112613 -1.035130 ---------------------------------------- Max 0.802456 Res 0.117744 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.209676 constrained Stress-tensor-Voigt (kbar): -18.30 -17.26 -8.72 -0.15 -0.49 0.01 (Free)E + p*V (eV/cell) -117934.1414 Target enthalpy (eV/cell) -117982.9666 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 1.849 -0.027 1.632 1.893 1.671 -0.077 -0.139 -0.078 0.007 0.006 0.004 0.006 0.006 2 6.738 1.846 -0.025 1.648 1.881 1.649 -0.078 -0.134 -0.076 0.006 0.006 0.003 0.006 0.007 3 6.759 1.849 -0.029 1.650 1.912 1.634 -0.070 -0.133 -0.081 0.007 0.005 0.004 0.005 0.007 4 6.769 1.806 -0.020 1.714 1.807 1.723 -0.095 -0.098 -0.094 0.007 0.006 0.004 0.003 0.005 5 6.737 1.851 -0.027 1.655 1.894 1.624 -0.077 -0.136 -0.076 0.006 0.006 0.003 0.006 0.006 6 6.762 1.846 -0.029 1.655 1.879 1.669 -0.082 -0.127 -0.076 0.007 0.005 0.004 0.005 0.006 7 6.785 1.876 -0.048 1.701 1.800 1.729 -0.096 -0.109 -0.100 0.007 0.006 0.005 0.006 0.008 8 6.751 1.852 -0.029 1.666 1.895 1.632 -0.081 -0.138 -0.074 0.007 0.006 0.004 0.006 0.006 9 6.765 1.790 -0.011 1.716 1.834 1.687 -0.088 -0.099 -0.087 0.003 0.004 0.003 0.005 0.008 10 6.745 1.846 -0.025 1.678 1.882 1.626 -0.079 -0.136 -0.075 0.006 0.006 0.004 0.006 0.007 11 6.737 1.849 -0.026 1.655 1.900 1.621 -0.075 -0.138 -0.077 0.006 0.006 0.003 0.006 0.007 12 6.787 1.795 -0.013 1.681 1.847 1.715 -0.079 -0.101 -0.085 0.007 0.005 0.004 0.005 0.004 25 6.804 1.860 -0.043 1.758 1.749 1.751 -0.102 -0.108 -0.097 0.007 0.008 0.006 0.008 0.006 26 6.797 1.861 -0.042 1.744 1.751 1.757 -0.100 -0.107 -0.101 0.006 0.007 0.005 0.008 0.007 27 6.799 1.872 -0.047 1.720 1.808 1.729 -0.104 -0.116 -0.096 0.009 0.006 0.007 0.006 0.006 28 6.811 1.859 -0.042 1.751 1.761 1.759 -0.098 -0.109 -0.103 0.006 0.008 0.006 0.008 0.007 29 6.805 1.858 -0.041 1.752 1.760 1.750 -0.101 -0.109 -0.098 0.007 0.008 0.006 0.008 0.006 30 6.793 1.857 -0.039 1.741 1.757 1.748 -0.097 -0.108 -0.100 0.006 0.007 0.005 0.008 0.007 31 6.794 1.860 -0.040 1.749 1.749 1.749 -0.100 -0.107 -0.098 0.006 0.008 0.005 0.007 0.006 32 6.799 1.857 -0.040 1.751 1.763 1.740 -0.100 -0.108 -0.097 0.007 0.007 0.006 0.008 0.006 33 6.792 1.860 -0.040 1.747 1.755 1.740 -0.098 -0.107 -0.098 0.006 0.007 0.005 0.007 0.006 34 6.773 1.821 -0.024 1.771 1.710 1.759 -0.102 -0.086 -0.105 0.006 0.004 0.007 0.005 0.006 35 6.793 1.860 -0.040 1.745 1.755 1.743 -0.097 -0.107 -0.098 0.006 0.007 0.005 0.007 0.006 36 6.814 1.859 -0.045 1.740 1.816 1.732 -0.107 -0.113 -0.102 0.007 0.006 0.006 0.006 0.008 49 6.840 1.856 -0.046 1.781 1.759 1.775 -0.110 -0.102 -0.109 0.007 0.008 0.006 0.008 0.007 50 6.820 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.820 1.855 -0.042 1.767 1.751 1.768 -0.104 -0.103 -0.105 0.007 0.008 0.006 0.008 0.007 52 6.819 1.855 -0.042 1.768 1.753 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.819 1.855 -0.042 1.766 1.754 1.764 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 54 6.818 1.855 -0.041 1.767 1.753 1.763 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.812 1.856 -0.041 1.755 1.757 1.761 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.815 1.855 -0.041 1.757 1.763 1.759 -0.102 -0.109 -0.102 0.007 0.008 0.006 0.008 0.007 57 6.809 1.856 -0.041 1.756 1.755 1.759 -0.101 -0.107 -0.101 0.006 0.007 0.006 0.008 0.007 58 6.827 1.856 -0.043 1.770 1.757 1.770 -0.106 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 59 6.812 1.856 -0.041 1.757 1.758 1.759 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 60 6.811 1.855 -0.041 1.760 1.752 1.759 -0.102 -0.107 -0.101 0.007 0.008 0.006 0.007 0.007 73 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 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 1.765 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 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 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 -0.042 1.766 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 1.748 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 1.768 -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 1.748 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 1.766 1.749 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 1.749 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 1.773 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 1.736 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 0.224 1.966 1.978 1.968 1.979 1.960 0.009 0.007 0.009 0.007 0.009 0.229 0.227 0.222 14 11.137 0.318 0.249 1.960 1.971 1.962 1.971 1.956 0.010 0.009 0.011 0.010 0.010 0.227 0.240 0.233 15 11.161 0.414 0.226 1.967 1.982 1.968 1.989 1.963 0.011 0.006 0.004 0.003 0.009 0.234 0.180 0.205 16 11.131 0.321 0.246 1.955 1.979 1.966 1.974 1.968 0.010 0.007 0.010 0.008 0.010 0.216 0.230 0.232 17 11.136 0.333 0.240 1.963 1.976 1.967 1.979 1.959 0.010 0.008 0.010 0.007 0.010 0.224 0.228 0.223 18 11.115 0.308 0.255 1.952 1.978 1.963 1.975 1.960 0.011 0.008 0.010 0.008 0.011 0.220 0.229 0.227 19 11.135 0.327 0.245 1.952 1.974 1.960 1.973 1.957 0.011 0.009 0.011 0.009 0.011 0.230 0.234 0.230 20 11.131 0.317 0.246 1.971 1.975 1.972 1.977 1.952 0.009 0.007 0.010 0.007 0.010 0.224 0.231 0.222 21 11.139 0.331 0.242 1.947 1.974 1.966 1.974 1.964 0.010 0.009 0.011 0.008 0.011 0.233 0.235 0.224 22 11.142 0.102 0.402 1.975 1.976 1.980 1.975 1.977 0.006 0.007 0.005 0.005 0.006 0.252 0.242 0.232 23 11.140 0.334 0.239 1.950 1.974 1.966 1.974 1.963 0.010 0.009 0.011 0.008 0.011 0.230 0.234 0.225 24 11.158 0.430 0.215 1.970 1.986 1.969 1.981 1.968 0.009 0.003 0.002 0.006 0.011 0.213 0.170 0.224 37 11.190 0.278 0.291 1.977 1.979 1.968 1.976 1.974 0.004 0.004 0.006 0.005 0.006 0.236 0.243 0.243 38 11.178 0.361 0.223 1.973 1.978 1.972 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.233 0.224 0.229 39 11.183 0.349 0.236 1.976 1.978 1.973 1.977 1.976 0.005 0.005 0.008 0.006 0.006 0.223 0.223 0.242 40 11.181 0.363 0.221 1.972 1.978 1.972 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.234 0.225 0.230 41 11.186 0.356 0.228 1.976 1.977 1.974 1.978 1.973 0.005 0.005 0.007 0.005 0.006 0.232 0.227 0.236 42 11.179 0.367 0.218 1.974 1.979 1.973 1.979 1.974 0.006 0.005 0.008 0.005 0.007 0.231 0.223 0.230 43 11.193 0.372 0.219 1.974 1.978 1.974 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.231 0.223 0.236 44 11.186 0.375 0.214 1.975 1.979 1.974 1.979 1.971 0.006 0.005 0.008 0.006 0.007 0.231 0.227 0.229 45 11.189 0.376 0.216 1.974 1.978 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.232 0.222 0.234 46 11.185 0.376 0.217 1.978 1.978 1.972 1.976 1.973 0.006 0.006 0.009 0.007 0.006 0.234 0.219 0.227 47 11.203 0.388 0.210 1.973 1.980 1.974 1.978 1.976 0.006 0.005 0.008 0.006 0.007 0.225 0.229 0.238 48 11.167 0.330 0.244 1.977 1.977 1.972 1.979 1.974 0.006 0.006 0.007 0.006 0.005 0.238 0.225 0.222 61 11.172 0.333 0.236 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.229 0.233 62 11.157 0.319 0.242 1.976 1.979 1.973 1.980 1.975 0.005 0.005 0.007 0.005 0.005 0.228 0.225 0.232 63 11.166 0.328 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 0.233 64 11.173 0.331 0.238 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.230 0.234 65 11.171 0.332 0.236 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 66 11.174 0.328 0.240 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.232 0.233 67 11.173 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.228 68 11.171 0.342 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 69 11.171 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 0.228 70 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 0.230 0.229 0.230 71 11.177 0.338 0.235 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.006 0.005 0.006 0.233 0.232 0.229 72 11.172 0.343 0.230 1.976 1.980 1.973 1.979 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 0.233 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 0.321 0.244 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 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 0.231 91 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 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 1.975 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 0.201 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 2.138 0.476 0.034 0.173 0.279 0.155 0.122 0.061 0.141 0.153 0.129 0.113 0.143 0.158 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1613 MB siesta: ============================== Begin CG move = 118 ============================== outcoor: Atomic coordinates (fractional): 0.48531375 0.42037140 0.37792607 1 1 O 0.48225708 0.91992335 0.37401453 1 2 O 0.98589799 0.15465831 0.38222457 1 3 O 0.99252151 0.64870059 0.37480839 1 4 O 0.65373396 0.16910907 0.37596453 1 5 O 0.64174394 0.67652980 0.38237699 1 6 O 0.82632155 0.42389419 0.38080358 1 7 O 0.82079697 0.91089257 0.37625631 1 8 O 0.14375060 0.43181723 0.37563184 1 9 O 0.14943465 0.91128885 0.37600249 1 10 O 0.31543401 0.17069894 0.37582531 1 11 O 0.30697830 0.66123800 0.37662155 1 12 O 0.65174840 0.33763401 0.36789115 2 13 Zn 0.65064448 0.83651246 0.36585664 2 14 Zn 0.99426519 0.31957056 0.38426902 2 15 Zn 0.98480868 0.82763283 0.36550798 2 16 Zn 0.31794185 0.33839025 0.36723424 2 17 Zn 0.31786389 0.83020372 0.36683527 2 18 Zn 0.48434745 0.08832643 0.36571143 2 19 Zn 0.48529395 0.58717827 0.36792396 2 20 Zn 0.15161858 0.07898462 0.36758315 2 21 Zn -0.06823426 0.49358612 0.34847124 2 22 Zn 0.81863701 0.07932834 0.36772191 2 23 Zn 0.80710313 0.59758995 0.38908401 2 24 Zn 0.64652328 0.33494380 0.32438163 1 25 O 0.65297848 0.83007747 0.32296472 1 26 O 0.97908194 0.34347096 0.32419098 1 27 O 0.98461049 0.83715679 0.32271174 1 28 O 0.31788453 0.33695170 0.32361799 1 29 O 0.31548431 0.82979262 0.32292794 1 30 O 0.48401790 0.08353180 0.32203554 1 31 O 0.48544290 0.58635165 0.32413537 1 32 O 0.14984980 0.08840579 0.32350790 1 33 O 0.14590137 0.58342510 0.32711400 1 34 O 0.81845444 0.08784292 0.32354023 1 35 O 0.82553165 0.57929175 0.31953671 1 36 O 0.80605082 0.40590941 0.30694778 2 37 Zn 0.81665275 0.92132629 0.30957016 2 38 Zn 0.15112471 0.41327230 0.30940035 2 39 Zn 0.15245646 0.92151904 0.30963532 2 40 Zn 0.48352429 0.42052367 0.30963469 2 41 Zn 0.48393665 0.91336830 0.30973541 2 42 Zn 0.65063301 0.16961070 0.30929867 2 43 Zn 0.65269684 0.66327571 0.30911766 2 44 Zn 0.31776024 0.17057600 0.30924701 2 45 Zn 0.31724733 0.66350020 0.30926708 2 46 Zn 0.98409164 0.17228119 0.30969880 2 47 Zn 0.98595572 0.67603228 0.30752049 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 0.15970835 0.58578936 0.36667262 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: 119 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = -0.0000 0.0000 -7.3174 D Electric field for dipole correction = 0.000000 -0.000000 0.002023 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117982.8833 -117982.8800 -117982.9645 0.0046 -5.0795 Dipole moment in unit cell = -0.0000 0.0000 -6.9331 D Electric field for dipole correction = 0.000000 -0.000000 0.001916 Ry/Bohr/e siesta: 2 -117982.9277 -117982.8851 -117982.9695 0.0603 -5.1009 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: 3 -117982.8831 -117982.8803 -117982.9719 0.0017 -5.0804 Dipole moment in unit cell = -0.0000 0.0000 -7.3056 D Electric field for dipole correction = 0.000000 -0.000000 0.002019 Ry/Bohr/e siesta: 4 -117982.8831 -117982.8804 -117982.9650 0.0017 -5.0805 Dipole moment in unit cell = -0.0000 0.0000 -7.3180 D Electric field for dipole correction = 0.000000 -0.000000 0.002023 Ry/Bohr/e siesta: 5 -117982.8830 -117982.8806 -117982.9653 0.0021 -5.0787 Dipole moment in unit cell = -0.0000 0.0000 -7.3220 D Electric field for dipole correction = 0.000000 -0.000000 0.002024 Ry/Bohr/e siesta: 6 -117982.8830 -117982.8811 -117982.9656 0.0010 -5.0781 Dipole moment in unit cell = -0.0000 0.0000 -7.3201 D Electric field for dipole correction = 0.000000 -0.000000 0.002023 Ry/Bohr/e siesta: 7 -117982.8830 -117982.8812 -117982.9656 0.0009 -5.0784 Dipole moment in unit cell = -0.0000 0.0000 -7.3165 D Electric field for dipole correction = 0.000000 -0.000000 0.002022 Ry/Bohr/e siesta: 8 -117982.8831 -117982.8821 -117982.9666 0.0013 -5.0794 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 -117982.8830 -117982.8824 -117982.9667 0.0006 -5.0795 Dipole moment in unit cell = -0.0000 0.0000 -7.3119 D Electric field for dipole correction = 0.000000 -0.000000 0.002021 Ry/Bohr/e siesta: 10 -117982.8830 -117982.8826 -117982.9670 0.0005 -5.0799 Dipole moment in unit cell = -0.0000 0.0000 -7.3139 D Electric field for dipole correction = 0.000000 -0.000000 0.002022 Ry/Bohr/e siesta: E_KS(eV) = -117982.8826 siesta: Atomic forces (eV/Ang): 1 -0.010928 -0.003724 -0.001268 2 -0.003890 -0.015624 0.005219 3 -0.022552 -0.068839 -0.021115 4 -0.012694 -0.041029 -0.065976 5 -0.025950 0.003241 -0.002594 6 0.005964 -0.004989 -0.002614 7 0.039864 -0.000027 0.042691 8 -0.003883 0.011994 -0.007315 9 -0.000046 -0.018811 0.016044 10 0.032799 0.022754 -0.009644 11 -0.011028 -0.001744 0.014523 12 -0.032092 -0.011830 -0.036762 13 0.010806 0.022670 0.021017 14 -0.011248 -0.028438 0.000594 15 -0.006695 0.148126 -0.017872 16 0.007047 0.010756 0.020491 17 -0.002926 0.030661 -0.007637 18 -0.015446 -0.046709 -0.017444 19 -0.019082 0.000002 -0.020468 20 0.009928 0.028475 -0.010254 21 -0.010480 -0.012110 -0.014252 22 0.138348 -0.005618 0.005517 23 -0.005947 0.014226 -0.019424 24 -0.036865 0.002878 0.037926 25 -0.023483 -0.010927 0.030457 26 -0.000435 0.019182 -0.014796 27 -0.003931 0.004206 0.009297 28 0.008946 -0.045272 0.034543 29 -0.006873 0.001991 0.002340 30 -0.007860 0.020263 -0.003902 31 -0.007433 -0.003943 -0.005209 32 -0.060583 0.036134 -0.026135 33 0.004747 0.006337 -0.005893 34 -0.005527 -0.032031 -0.036014 35 0.010616 0.004587 0.021969 36 -0.063183 -0.063451 -0.023641 37 0.024751 -0.135695 0.011656 38 0.005567 0.000542 0.006527 39 0.018992 0.006526 0.002473 40 0.000595 0.000543 0.003092 41 0.001825 0.013332 0.022998 42 0.005764 -0.008396 -0.015319 43 0.000462 0.007770 -0.004012 44 -0.021245 -0.001394 0.025511 45 -0.002909 0.002304 -0.010685 46 0.016846 0.021304 -0.015212 47 0.002733 -0.007784 -0.012072 48 -0.040042 -0.101114 0.015376 49 -0.034000 -0.066687 -0.794982 50 0.008410 0.019660 0.273814 51 -0.006979 0.130046 0.439605 52 -0.007637 0.016019 0.284682 53 0.037189 0.063996 0.381177 54 0.001848 -0.042052 0.279503 55 0.056615 0.131996 0.557862 56 0.015910 -0.068261 0.514787 57 -0.015767 0.164605 0.634454 58 0.167752 0.011464 0.070510 59 -0.038870 0.098683 0.501088 60 -0.122490 -0.151113 0.728871 61 -0.020327 0.024638 0.097266 62 -0.085892 0.091868 0.122923 63 -0.013647 0.010053 0.160334 64 0.049479 0.068126 0.020493 65 0.039937 0.030672 0.106917 66 0.055540 0.032320 -0.077346 67 0.047123 -0.121079 -0.083566 68 0.020435 0.049111 -0.005383 69 0.041264 -0.126900 -0.135375 70 0.007253 0.107022 -0.087323 71 -0.110430 -0.133737 -0.227895 72 -0.026292 -0.005300 -0.008218 73 0.008183 0.008466 -0.052309 74 0.022466 -0.004466 0.007981 75 0.003581 0.007763 -0.058773 76 -0.003832 0.008207 -0.027278 77 -0.006972 0.006081 -0.057205 78 -0.010212 0.001449 -0.010671 79 -0.007152 0.021908 0.012118 80 -0.006649 -0.018023 0.005229 81 -0.000187 0.025752 0.029058 82 -0.000938 -0.016556 0.014110 83 0.005005 0.018726 0.011785 84 0.008218 -0.009715 -0.006004 85 0.000386 0.020339 0.098419 86 0.003832 0.045530 0.071163 87 0.002598 0.029322 0.111506 88 0.004609 0.040843 0.089370 89 -0.005160 0.022898 0.109232 90 -0.011045 0.047382 0.103640 91 0.007974 -0.020661 -0.109414 92 0.003092 -0.010154 -0.102516 93 -0.006507 -0.024827 -0.117709 94 -0.007089 -0.013698 -0.101950 95 -0.002114 -0.020151 -0.107844 96 0.003647 -0.005775 -0.093966 97 -0.001041 0.024784 0.151494 98 -0.001018 0.019097 0.156748 99 -0.000299 0.026970 0.155736 100 -0.000312 0.019834 0.159927 101 0.001886 0.024366 0.151844 102 0.002869 0.017726 0.157942 103 0.003248 -0.015805 0.019232 104 0.003800 -0.019024 0.012544 105 -0.000976 -0.016405 0.013449 106 -0.001603 -0.019346 0.009127 107 -0.002167 -0.014962 0.017237 108 -0.001119 -0.018253 0.015702 109 0.000087 -0.171923 -0.166723 110 -0.000236 -0.168784 -0.170451 111 0.001546 -0.170402 -0.167926 112 0.001284 -0.167724 -0.171363 113 -0.002630 -0.170435 -0.168622 114 -0.001787 -0.167947 -0.172418 115 0.000193 0.067339 -0.204626 116 -0.001445 0.072298 -0.203627 117 -0.002044 0.066525 -0.201688 118 -0.001632 0.070720 -0.202934 119 0.001638 0.064726 -0.203662 120 0.001264 0.071469 -0.202195 121 -0.000145 0.067843 -0.342597 122 -0.000107 0.065926 -0.339381 123 0.000578 0.068958 -0.336528 124 0.000575 0.066698 -0.335867 125 -0.000488 0.067116 -0.350074 126 -0.000267 0.064734 -0.350511 127 -0.000059 -0.029957 -0.205242 128 0.000089 -0.030627 -0.207441 129 0.000121 -0.030718 -0.210150 130 -0.000023 -0.031006 -0.209683 131 -0.000062 -0.028823 -0.196895 132 -0.000135 -0.028889 -0.195865 133 -0.004274 0.000826 -0.009156 ---------------------------------------- Tot -0.061185 -0.085978 -1.009739 ---------------------------------------- Max 0.794982 Res 0.116756 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.148126 constrained Stress-tensor-Voigt (kbar): -18.29 -17.22 -8.71 -0.13 -0.49 -0.00 (Free)E + p*V (eV/cell) -117934.2019 Target enthalpy (eV/cell) -117982.9671 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 1.849 -0.027 1.632 1.893 1.671 -0.077 -0.139 -0.078 0.007 0.006 0.004 0.006 0.006 2 6.738 1.846 -0.025 1.648 1.881 1.649 -0.078 -0.134 -0.076 0.006 0.006 0.003 0.006 0.007 3 6.759 1.849 -0.029 1.650 1.912 1.634 -0.071 -0.133 -0.081 0.007 0.005 0.004 0.005 0.007 4 6.768 1.806 -0.019 1.714 1.807 1.722 -0.095 -0.098 -0.094 0.007 0.006 0.004 0.003 0.005 5 6.737 1.851 -0.027 1.655 1.895 1.624 -0.077 -0.136 -0.076 0.006 0.006 0.003 0.006 0.006 6 6.762 1.846 -0.029 1.655 1.879 1.669 -0.082 -0.127 -0.076 0.007 0.005 0.004 0.005 0.006 7 6.786 1.876 -0.048 1.701 1.800 1.729 -0.096 -0.109 -0.100 0.007 0.006 0.005 0.006 0.008 8 6.751 1.852 -0.029 1.666 1.895 1.632 -0.081 -0.138 -0.074 0.007 0.006 0.004 0.006 0.006 9 6.765 1.790 -0.011 1.716 1.834 1.687 -0.088 -0.099 -0.087 0.003 0.004 0.003 0.005 0.008 10 6.745 1.846 -0.025 1.678 1.882 1.626 -0.079 -0.136 -0.075 0.006 0.006 0.004 0.006 0.007 11 6.737 1.850 -0.026 1.655 1.899 1.621 -0.076 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 12 6.787 1.795 -0.013 1.681 1.847 1.716 -0.079 -0.101 -0.085 0.007 0.005 0.004 0.005 0.004 25 6.805 1.860 -0.043 1.758 1.749 1.751 -0.101 -0.108 -0.097 0.007 0.008 0.006 0.008 0.006 26 6.797 1.861 -0.042 1.744 1.752 1.756 -0.100 -0.107 -0.101 0.006 0.007 0.005 0.008 0.007 27 6.799 1.872 -0.047 1.720 1.808 1.729 -0.104 -0.116 -0.097 0.009 0.006 0.007 0.006 0.006 28 6.811 1.859 -0.042 1.751 1.761 1.759 -0.098 -0.109 -0.104 0.006 0.008 0.006 0.008 0.007 29 6.805 1.858 -0.041 1.752 1.760 1.750 -0.101 -0.109 -0.098 0.007 0.008 0.006 0.008 0.006 30 6.793 1.857 -0.038 1.741 1.757 1.748 -0.097 -0.108 -0.100 0.006 0.007 0.005 0.008 0.007 31 6.794 1.860 -0.040 1.749 1.749 1.749 -0.100 -0.107 -0.098 0.006 0.008 0.005 0.007 0.006 32 6.800 1.857 -0.040 1.751 1.763 1.740 -0.100 -0.108 -0.097 0.007 0.007 0.006 0.008 0.006 33 6.792 1.860 -0.040 1.747 1.755 1.740 -0.097 -0.107 -0.098 0.006 0.007 0.005 0.007 0.006 34 6.772 1.821 -0.025 1.771 1.710 1.759 -0.102 -0.086 -0.105 0.006 0.004 0.007 0.005 0.006 35 6.793 1.860 -0.040 1.745 1.755 1.743 -0.097 -0.107 -0.098 0.006 0.007 0.005 0.007 0.006 36 6.814 1.859 -0.045 1.740 1.817 1.732 -0.107 -0.113 -0.102 0.007 0.006 0.006 0.006 0.008 49 6.840 1.856 -0.046 1.781 1.759 1.774 -0.110 -0.102 -0.109 0.007 0.008 0.006 0.008 0.007 50 6.820 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.820 1.855 -0.042 1.767 1.751 1.768 -0.104 -0.103 -0.105 0.007 0.008 0.006 0.008 0.007 52 6.819 1.855 -0.042 1.768 1.753 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.819 1.855 -0.042 1.766 1.754 1.764 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 54 6.818 1.855 -0.041 1.767 1.753 1.763 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.812 1.856 -0.041 1.755 1.757 1.761 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.815 1.855 -0.041 1.757 1.763 1.759 -0.102 -0.109 -0.102 0.007 0.008 0.006 0.008 0.007 57 6.809 1.856 -0.041 1.756 1.755 1.759 -0.101 -0.107 -0.101 0.006 0.007 0.006 0.008 0.007 58 6.827 1.856 -0.043 1.770 1.757 1.770 -0.106 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 59 6.812 1.856 -0.041 1.757 1.758 1.759 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 60 6.811 1.855 -0.041 1.760 1.752 1.759 -0.102 -0.106 -0.101 0.007 0.008 0.006 0.007 0.007 73 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 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 1.765 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 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 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 -0.042 1.766 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 1.748 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 1.768 -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 1.748 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 1.766 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 1.749 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 1.773 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 1.736 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 0.356 0.224 1.966 1.978 1.968 1.979 1.960 0.009 0.007 0.009 0.007 0.009 0.229 0.227 0.222 14 11.137 0.318 0.249 1.960 1.971 1.962 1.971 1.956 0.010 0.009 0.011 0.010 0.010 0.227 0.240 0.233 15 11.161 0.415 0.226 1.967 1.982 1.968 1.989 1.963 0.011 0.006 0.004 0.003 0.009 0.234 0.180 0.205 16 11.131 0.320 0.246 1.955 1.979 1.966 1.974 1.968 0.010 0.007 0.010 0.008 0.010 0.216 0.230 0.232 17 11.136 0.333 0.240 1.963 1.976 1.967 1.979 1.959 0.010 0.008 0.010 0.007 0.010 0.224 0.228 0.223 18 11.115 0.308 0.255 1.952 1.978 1.964 1.975 1.960 0.011 0.008 0.010 0.008 0.011 0.220 0.229 0.227 19 11.135 0.327 0.245 1.952 1.975 1.960 1.973 1.957 0.011 0.009 0.011 0.009 0.011 0.230 0.234 0.230 20 11.130 0.317 0.246 1.971 1.975 1.972 1.977 1.952 0.009 0.007 0.010 0.007 0.010 0.224 0.231 0.222 21 11.139 0.331 0.242 1.947 1.974 1.966 1.973 1.964 0.010 0.009 0.011 0.008 0.011 0.233 0.235 0.224 22 11.140 0.101 0.402 1.975 1.976 1.980 1.975 1.977 0.006 0.007 0.005 0.005 0.006 0.252 0.242 0.232 23 11.140 0.334 0.239 1.950 1.974 1.966 1.974 1.963 0.010 0.009 0.011 0.008 0.011 0.230 0.234 0.225 24 11.158 0.430 0.215 1.970 1.986 1.969 1.981 1.968 0.009 0.003 0.002 0.006 0.011 0.213 0.170 0.224 37 11.190 0.278 0.291 1.977 1.979 1.968 1.976 1.974 0.004 0.004 0.006 0.005 0.006 0.236 0.243 0.243 38 11.179 0.361 0.223 1.973 1.978 1.972 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.233 0.225 0.229 39 11.184 0.349 0.236 1.976 1.978 1.973 1.977 1.976 0.005 0.005 0.008 0.006 0.006 0.223 0.223 0.242 40 11.181 0.363 0.221 1.972 1.978 1.972 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.234 0.225 0.229 41 11.186 0.356 0.228 1.976 1.977 1.974 1.978 1.973 0.005 0.005 0.007 0.005 0.006 0.232 0.227 0.236 42 11.179 0.367 0.218 1.974 1.979 1.973 1.979 1.974 0.006 0.005 0.008 0.005 0.007 0.231 0.223 0.230 43 11.193 0.372 0.219 1.974 1.978 1.974 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.232 0.223 0.236 44 11.186 0.375 0.214 1.975 1.979 1.974 1.979 1.971 0.006 0.005 0.008 0.006 0.007 0.231 0.227 0.229 45 11.189 0.376 0.216 1.974 1.978 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.232 0.222 0.234 46 11.186 0.377 0.217 1.978 1.978 1.972 1.977 1.973 0.006 0.006 0.009 0.007 0.006 0.235 0.219 0.227 47 11.203 0.388 0.210 1.973 1.980 1.974 1.978 1.976 0.006 0.005 0.008 0.006 0.007 0.225 0.229 0.238 48 11.167 0.330 0.244 1.977 1.977 1.972 1.979 1.974 0.006 0.006 0.007 0.006 0.005 0.238 0.225 0.222 61 11.172 0.333 0.236 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.229 0.233 62 11.157 0.319 0.242 1.976 1.979 1.973 1.980 1.975 0.005 0.005 0.007 0.005 0.005 0.228 0.225 0.232 63 11.166 0.328 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 0.233 64 11.173 0.331 0.238 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.230 0.234 65 11.171 0.332 0.236 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 66 11.174 0.328 0.240 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.232 0.233 67 11.173 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.228 68 11.171 0.342 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 69 11.171 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 0.228 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 11.177 0.338 0.235 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.006 0.005 0.006 0.233 0.232 0.229 72 11.172 0.343 0.230 1.976 1.980 1.973 1.979 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 0.233 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 0.321 0.244 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 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 0.231 91 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 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 1.975 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 0.201 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 2.138 0.476 0.034 0.173 0.280 0.155 0.122 0.061 0.141 0.153 0.129 0.113 0.143 0.158 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 43. Mean atomic displacement = 0.0056 * Maximum dynamic memory allocated = 1616 MB siesta: ============================== Begin CG move = 119 ============================== outcoor: Atomic coordinates (fractional): 0.48503162 0.42038731 0.37792613 1 1 O 0.48211464 0.91980217 0.37402143 1 2 O 0.98577035 0.15460613 0.38223230 1 3 O 0.99220567 0.64843913 0.37465155 1 4 O 0.65355029 0.16909187 0.37593459 1 5 O 0.64168330 0.67660134 0.38241229 1 6 O 0.82617481 0.42389052 0.38098884 1 7 O 0.82076321 0.91090154 0.37617172 1 8 O 0.14373828 0.43179424 0.37565221 1 9 O 0.14973360 0.91136069 0.37594931 1 10 O 0.31536293 0.17059690 0.37584030 1 11 O 0.30647774 0.66109919 0.37647410 1 12 O 0.65157608 0.33771710 0.36792591 2 13 Zn 0.65048346 0.83646901 0.36585722 2 14 Zn 0.99446978 0.32015576 0.38428177 2 15 Zn 0.98494901 0.82759937 0.36557702 2 16 Zn 0.31782984 0.33830424 0.36726517 2 17 Zn 0.31787189 0.82993860 0.36679721 2 18 Zn 0.48415016 0.08827707 0.36566226 2 19 Zn 0.48523796 0.58729471 0.36793721 2 20 Zn 0.15163326 0.07892903 0.36756381 2 21 Zn -0.06864749 0.49347162 0.34852359 2 22 Zn 0.81862856 0.07943373 0.36766662 2 23 Zn 0.80697520 0.59770103 0.38911658 2 24 Zn 0.64641172 0.33474129 0.32446090 1 25 O 0.65305172 0.83010685 0.32297228 1 26 O 0.97932630 0.34360693 0.32421610 1 27 O 0.98462601 0.83688206 0.32264357 1 28 O 0.31783747 0.33707094 0.32362343 1 29 O 0.31557538 0.82989495 0.32290416 1 30 O 0.48398271 0.08351022 0.32204202 1 31 O 0.48502026 0.58656741 0.32407164 1 32 O 0.14989335 0.08848762 0.32352176 1 33 O 0.14633996 0.58352433 0.32695340 1 34 O 0.81860829 0.08792967 0.32355819 1 35 O 0.82499681 0.57864125 0.31947842 1 36 O 0.80613741 0.40450451 0.30690737 2 37 Zn 0.81676087 0.92136547 0.30958255 2 38 Zn 0.15117035 0.41345422 0.30940686 2 39 Zn 0.15246891 0.92154966 0.30964087 2 40 Zn 0.48352605 0.42059017 0.30967804 2 41 Zn 0.48393294 0.91328668 0.30971454 2 42 Zn 0.65067886 0.16951438 0.30930313 2 43 Zn 0.65259107 0.66327957 0.30915746 2 44 Zn 0.31776813 0.17063977 0.30924970 2 45 Zn 0.31703271 0.66356691 0.30926746 2 46 Zn 0.98420081 0.17230979 0.30968976 2 47 Zn 0.98577502 0.67498258 0.30753950 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 0.15935141 0.58557594 0.36657328 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: 120 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = -0.0000 0.0000 -7.2347 D Electric field for dipole correction = 0.000000 -0.000000 0.002000 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117982.8899 -117982.8960 -117982.9804 0.0189 -5.0781 Dipole moment in unit cell = -0.0000 0.0000 -9.4483 D Electric field for dipole correction = 0.000000 -0.000000 0.002612 Ry/Bohr/e siesta: 2 -117983.3792 -117982.8320 -117982.9182 0.9504 -4.6981 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: 3 -117982.8899 -117982.8945 -117982.9530 0.0180 -5.0702 Dipole moment in unit cell = -0.0000 0.0000 -7.3365 D Electric field for dipole correction = 0.000000 -0.000000 0.002028 Ry/Bohr/e siesta: 4 -117982.8900 -117982.8943 -117982.9784 0.0177 -5.0700 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: 5 -117982.8894 -117982.8941 -117982.9780 0.0155 -5.0776 Dipole moment in unit cell = -0.0000 0.0000 -7.2506 D Electric field for dipole correction = 0.000000 -0.000000 0.002004 Ry/Bohr/e siesta: 6 -117982.8898 -117982.8926 -117982.9771 0.0107 -5.0851 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: 7 -117982.8900 -117982.8911 -117982.9760 0.0083 -5.0820 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: 8 -117982.8896 -117982.8903 -117982.9743 0.0089 -5.0793 Dipole moment in unit cell = -0.0000 0.0000 -7.2972 D Electric field for dipole correction = 0.000000 -0.000000 0.002017 Ry/Bohr/e siesta: 9 -117982.8889 -117982.8892 -117982.9735 0.0056 -5.0773 Dipole moment in unit cell = -0.0000 0.0000 -7.3122 D Electric field for dipole correction = 0.000000 -0.000000 0.002021 Ry/Bohr/e siesta: 10 -117982.8890 -117982.8885 -117982.9734 0.0024 -5.0756 Dipole moment in unit cell = -0.0000 0.0000 -7.3091 D Electric field for dipole correction = 0.000000 -0.000000 0.002020 Ry/Bohr/e siesta: 11 -117982.8889 -117982.8882 -117982.9727 0.0022 -5.0755 Dipole moment in unit cell = -0.0000 0.0000 -7.2993 D Electric field for dipole correction = 0.000000 -0.000000 0.002018 Ry/Bohr/e siesta: 12 -117982.8889 -117982.8883 -117982.9729 0.0019 -5.0766 Dipole moment in unit cell = -0.0000 0.0000 -7.2952 D Electric field for dipole correction = 0.000000 -0.000000 0.002016 Ry/Bohr/e siesta: 13 -117982.8888 -117982.8883 -117982.9729 0.0014 -5.0772 Dipole moment in unit cell = -0.0000 0.0000 -7.2928 D Electric field for dipole correction = 0.000000 -0.000000 0.002016 Ry/Bohr/e siesta: 14 -117982.8889 -117982.8883 -117982.9730 0.0014 -5.0775 Dipole moment in unit cell = -0.0000 0.0000 -7.2940 D Electric field for dipole correction = 0.000000 -0.000000 0.002016 Ry/Bohr/e siesta: 15 -117982.8889 -117982.8883 -117982.9729 0.0006 -5.0773 Dipole moment in unit cell = -0.0000 0.0000 -7.2940 D Electric field for dipole correction = 0.000000 -0.000000 0.002016 Ry/Bohr/e siesta: 16 -117982.8889 -117982.8885 -117982.9730 0.0007 -5.0771 Dipole moment in unit cell = -0.0000 0.0000 -7.2947 D Electric field for dipole correction = 0.000000 -0.000000 0.002016 Ry/Bohr/e siesta: 17 -117982.8889 -117982.8885 -117982.9730 0.0005 -5.0770 Dipole moment in unit cell = -0.0000 0.0000 -7.2945 D Electric field for dipole correction = 0.000000 -0.000000 0.002016 Ry/Bohr/e siesta: E_KS(eV) = -117982.8885 siesta: Atomic forces (eV/Ang): 1 0.006042 0.015965 -0.001824 2 -0.004886 -0.002412 0.003349 3 0.001108 0.037463 -0.022510 4 -0.014422 -0.041885 -0.074484 5 -0.021042 -0.001727 -0.000989 6 -0.009450 -0.005289 -0.007659 7 0.041231 0.007878 0.015298 8 -0.003131 0.010567 0.003508 9 0.024724 0.011122 0.001539 10 0.003130 -0.004393 0.002186 11 -0.012957 0.012176 0.015298 12 0.003562 -0.018193 -0.014603 13 0.030185 0.006067 0.030106 14 0.009567 -0.012964 -0.003214 15 -0.060740 -0.102177 -0.005934 16 0.000325 0.038751 -0.048190 17 0.012731 0.028647 -0.018708 18 -0.011022 0.004090 -0.034686 19 0.008835 -0.003376 0.008488 20 0.000710 0.001736 -0.023900 21 -0.034445 0.019737 0.000323 22 0.102634 -0.011031 -0.034380 23 -0.010648 0.006775 0.012998 24 -0.029981 -0.022427 0.045042 25 -0.035840 -0.004942 0.011656 26 -0.006919 0.020729 -0.015172 27 -0.004979 -0.008758 0.023838 28 0.014579 -0.085942 0.045202 29 -0.005048 -0.014427 0.007696 30 -0.014760 0.018310 -0.001328 31 -0.003363 -0.007483 -0.017249 32 -0.019274 0.012004 0.011347 33 0.003225 0.000678 -0.015168 34 -0.038661 -0.050358 0.028686 35 0.002800 0.003812 0.005821 36 -0.042565 -0.090378 -0.006362 37 0.021756 -0.079840 0.032110 38 0.009291 -0.020651 0.002322 39 0.030238 -0.026403 -0.024782 40 -0.015340 -0.012607 0.003810 41 0.006470 0.012267 0.003660 42 0.014987 0.004312 -0.009078 43 -0.014065 0.000617 -0.004273 44 -0.014314 -0.004951 0.001345 45 -0.001687 0.004797 -0.012472 46 0.041319 0.043731 -0.045024 47 0.000641 -0.018136 -0.007235 48 -0.044819 -0.124067 0.007992 49 -0.031523 -0.074176 -0.798685 50 0.006278 0.026144 0.275140 51 -0.010207 0.126438 0.438816 52 -0.005760 0.021746 0.282750 53 0.040154 0.059717 0.393212 54 0.003068 -0.038822 0.274728 55 0.059170 0.132843 0.564234 56 0.015391 -0.065932 0.516442 57 -0.017274 0.167795 0.638975 58 0.165425 0.006408 0.069109 59 -0.038722 0.098255 0.502481 60 -0.123776 -0.147641 0.718356 61 -0.020874 0.019221 0.095463 62 -0.088569 0.096468 0.130761 63 -0.015798 0.009305 0.159648 64 0.049909 0.070487 0.026625 65 0.042854 0.026596 0.106244 66 0.056734 0.036231 -0.076976 67 0.048747 -0.118419 -0.081294 68 0.017833 0.044900 -0.004338 69 0.045895 -0.123308 -0.142154 70 0.007405 0.102332 -0.077344 71 -0.117342 -0.129697 -0.232762 72 -0.023447 -0.010232 -0.006172 73 0.008280 0.009632 -0.051612 74 0.022221 -0.006211 0.006780 75 0.004020 0.008169 -0.057812 76 -0.003788 0.007769 -0.030013 77 -0.007387 0.007004 -0.056851 78 -0.010223 0.000850 -0.013272 79 -0.007297 0.021108 0.011370 80 -0.006237 -0.016954 0.003836 81 -0.000280 0.024903 0.029266 82 -0.000990 -0.016143 0.012769 83 0.005391 0.017815 0.011797 84 0.007993 -0.008620 -0.007482 85 0.000471 0.020450 0.097789 86 0.004146 0.045343 0.072483 87 0.002496 0.029780 0.111476 88 0.004683 0.040417 0.090873 89 -0.005131 0.023186 0.108752 90 -0.011440 0.047181 0.105168 91 0.008270 -0.019971 -0.108831 92 0.003114 -0.010800 -0.102074 93 -0.006591 -0.024287 -0.117614 94 -0.007134 -0.014399 -0.101520 95 -0.002330 -0.019377 -0.107055 96 0.003646 -0.006544 -0.093871 97 -0.001017 0.024673 0.151563 98 -0.001001 0.019177 0.156302 99 -0.000337 0.026968 0.155831 100 -0.000387 0.019853 0.159626 101 0.001914 0.024320 0.151990 102 0.002939 0.017784 0.157593 103 0.003275 -0.015921 0.019079 104 0.003818 -0.018836 0.012459 105 -0.000937 -0.016558 0.013174 106 -0.001589 -0.019167 0.009019 107 -0.002246 -0.015097 0.016988 108 -0.001123 -0.018084 0.015608 109 0.000074 -0.172022 -0.166807 110 -0.000269 -0.168770 -0.170240 111 0.001551 -0.170480 -0.167989 112 0.001333 -0.167708 -0.171183 113 -0.002626 -0.170526 -0.168691 114 -0.001798 -0.167915 -0.172298 115 0.000231 0.067441 -0.204640 116 -0.001437 0.072233 -0.203577 117 -0.002081 0.066636 -0.201690 118 -0.001646 0.070649 -0.202861 119 0.001638 0.064849 -0.203626 120 0.001272 0.071375 -0.202116 121 -0.000154 0.067863 -0.342417 122 -0.000097 0.065998 -0.339244 123 0.000591 0.068993 -0.336330 124 0.000575 0.066744 -0.335743 125 -0.000481 0.067148 -0.349891 126 -0.000291 0.064805 -0.350372 127 -0.000060 -0.029994 -0.205470 128 0.000092 -0.030659 -0.207677 129 0.000121 -0.030753 -0.210377 130 -0.000023 -0.031035 -0.209919 131 -0.000060 -0.028860 -0.197123 132 -0.000137 -0.028920 -0.196102 133 0.033709 0.016050 -0.029280 ---------------------------------------- Tot 0.020539 -0.293377 -1.064425 ---------------------------------------- Max 0.798685 Res 0.116785 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.124067 constrained Stress-tensor-Voigt (kbar): -18.40 -17.19 -8.70 -0.15 -0.45 -0.00 (Free)E + p*V (eV/cell) -117934.1356 Target enthalpy (eV/cell) -117982.9731 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 1.849 -0.027 1.633 1.893 1.671 -0.077 -0.140 -0.078 0.007 0.006 0.004 0.006 0.006 2 6.738 1.846 -0.025 1.648 1.880 1.649 -0.078 -0.134 -0.076 0.006 0.006 0.003 0.006 0.007 3 6.757 1.849 -0.029 1.650 1.912 1.631 -0.071 -0.133 -0.080 0.006 0.005 0.004 0.005 0.007 4 6.770 1.806 -0.020 1.714 1.807 1.724 -0.095 -0.098 -0.095 0.008 0.006 0.004 0.003 0.005 5 6.736 1.851 -0.027 1.655 1.894 1.623 -0.077 -0.136 -0.075 0.006 0.006 0.003 0.006 0.006 6 6.763 1.846 -0.029 1.656 1.879 1.669 -0.082 -0.127 -0.076 0.007 0.005 0.004 0.005 0.006 7 6.785 1.876 -0.048 1.701 1.800 1.728 -0.096 -0.109 -0.100 0.007 0.006 0.005 0.006 0.008 8 6.751 1.852 -0.029 1.666 1.895 1.632 -0.081 -0.138 -0.074 0.007 0.006 0.004 0.006 0.006 9 6.766 1.790 -0.012 1.717 1.833 1.688 -0.088 -0.099 -0.087 0.003 0.004 0.003 0.005 0.009 10 6.745 1.846 -0.025 1.678 1.882 1.627 -0.079 -0.136 -0.075 0.006 0.006 0.004 0.006 0.007 11 6.737 1.850 -0.026 1.656 1.900 1.621 -0.076 -0.138 -0.077 0.006 0.006 0.003 0.006 0.007 12 6.788 1.795 -0.013 1.682 1.848 1.717 -0.079 -0.101 -0.086 0.007 0.005 0.004 0.005 0.004 25 6.805 1.860 -0.043 1.759 1.749 1.751 -0.102 -0.107 -0.097 0.007 0.008 0.006 0.008 0.006 26 6.797 1.861 -0.042 1.744 1.751 1.757 -0.100 -0.107 -0.101 0.006 0.007 0.005 0.008 0.007 27 6.799 1.872 -0.047 1.721 1.808 1.729 -0.104 -0.116 -0.096 0.009 0.006 0.007 0.006 0.006 28 6.809 1.858 -0.042 1.750 1.760 1.758 -0.098 -0.109 -0.103 0.006 0.008 0.006 0.008 0.007 29 6.805 1.858 -0.041 1.752 1.760 1.750 -0.101 -0.109 -0.098 0.007 0.008 0.006 0.008 0.006 30 6.794 1.857 -0.039 1.742 1.757 1.748 -0.097 -0.108 -0.100 0.006 0.007 0.005 0.008 0.007 31 6.794 1.860 -0.040 1.749 1.748 1.749 -0.100 -0.107 -0.099 0.006 0.008 0.005 0.007 0.006 32 6.800 1.857 -0.040 1.751 1.763 1.740 -0.100 -0.108 -0.097 0.007 0.007 0.006 0.008 0.006 33 6.792 1.860 -0.041 1.747 1.755 1.740 -0.098 -0.107 -0.098 0.006 0.007 0.005 0.007 0.006 34 6.774 1.821 -0.025 1.772 1.710 1.760 -0.102 -0.085 -0.105 0.006 0.004 0.007 0.005 0.006 35 6.793 1.860 -0.041 1.746 1.755 1.743 -0.097 -0.107 -0.098 0.006 0.007 0.005 0.007 0.006 36 6.813 1.859 -0.045 1.741 1.816 1.730 -0.107 -0.113 -0.102 0.007 0.006 0.006 0.006 0.008 49 6.840 1.857 -0.046 1.781 1.759 1.774 -0.110 -0.102 -0.109 0.007 0.008 0.006 0.008 0.007 50 6.820 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.820 1.855 -0.042 1.767 1.751 1.768 -0.104 -0.103 -0.105 0.007 0.008 0.006 0.008 0.007 52 6.819 1.855 -0.042 1.768 1.753 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.818 1.855 -0.042 1.766 1.754 1.764 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 54 6.818 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 55 6.812 1.856 -0.041 1.755 1.757 1.761 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.815 1.855 -0.041 1.757 1.763 1.759 -0.102 -0.109 -0.101 0.007 0.008 0.006 0.008 0.007 57 6.809 1.856 -0.041 1.757 1.755 1.759 -0.101 -0.107 -0.101 0.006 0.007 0.006 0.008 0.007 58 6.827 1.856 -0.043 1.769 1.758 1.770 -0.106 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.812 1.856 -0.041 1.757 1.758 1.759 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 60 6.811 1.855 -0.041 1.760 1.753 1.759 -0.102 -0.107 -0.101 0.007 0.008 0.006 0.007 0.007 73 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 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 1.765 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 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 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 -0.042 1.766 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 1.748 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 1.768 -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 1.748 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 1.766 1.749 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 1.749 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 1.773 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 1.736 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 0.356 0.223 1.966 1.978 1.968 1.979 1.960 0.009 0.007 0.009 0.007 0.009 0.229 0.227 0.222 14 11.137 0.318 0.249 1.960 1.971 1.962 1.971 1.956 0.010 0.009 0.011 0.010 0.010 0.227 0.240 0.233 15 11.162 0.415 0.226 1.967 1.982 1.968 1.989 1.964 0.011 0.006 0.004 0.003 0.009 0.234 0.180 0.205 16 11.132 0.322 0.245 1.955 1.979 1.966 1.974 1.968 0.010 0.007 0.010 0.008 0.010 0.216 0.230 0.232 17 11.136 0.332 0.240 1.963 1.977 1.967 1.979 1.959 0.010 0.008 0.010 0.007 0.010 0.224 0.228 0.223 18 11.114 0.307 0.255 1.952 1.978 1.963 1.975 1.960 0.011 0.008 0.010 0.008 0.011 0.220 0.229 0.227 19 11.135 0.327 0.245 1.952 1.974 1.960 1.973 1.957 0.011 0.009 0.011 0.009 0.011 0.230 0.234 0.231 20 11.132 0.318 0.246 1.971 1.976 1.972 1.977 1.952 0.009 0.007 0.010 0.007 0.010 0.224 0.231 0.222 21 11.138 0.331 0.242 1.947 1.974 1.966 1.973 1.964 0.010 0.009 0.011 0.008 0.011 0.233 0.235 0.224 22 11.143 0.103 0.402 1.975 1.976 1.980 1.975 1.977 0.006 0.007 0.005 0.005 0.006 0.252 0.242 0.232 23 11.140 0.334 0.239 1.950 1.974 1.966 1.974 1.963 0.010 0.009 0.011 0.008 0.011 0.231 0.234 0.225 24 11.157 0.430 0.215 1.970 1.986 1.969 1.981 1.968 0.009 0.003 0.002 0.006 0.011 0.213 0.170 0.223 37 11.189 0.278 0.291 1.977 1.979 1.968 1.976 1.973 0.004 0.004 0.006 0.005 0.006 0.236 0.243 0.243 38 11.179 0.362 0.222 1.973 1.978 1.972 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.233 0.224 0.229 39 11.182 0.347 0.237 1.976 1.978 1.973 1.977 1.976 0.005 0.005 0.008 0.006 0.006 0.223 0.223 0.242 40 11.181 0.364 0.221 1.972 1.978 1.972 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.234 0.225 0.230 41 11.186 0.357 0.227 1.976 1.977 1.974 1.978 1.973 0.005 0.005 0.007 0.005 0.006 0.232 0.227 0.235 42 11.179 0.367 0.219 1.974 1.979 1.973 1.979 1.974 0.006 0.005 0.008 0.005 0.007 0.231 0.223 0.230 43 11.193 0.372 0.219 1.974 1.978 1.974 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.232 0.224 0.237 44 11.186 0.375 0.213 1.975 1.979 1.974 1.979 1.971 0.007 0.005 0.008 0.006 0.007 0.231 0.227 0.229 45 11.189 0.376 0.216 1.974 1.978 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.232 0.222 0.234 46 11.183 0.373 0.219 1.978 1.978 1.972 1.976 1.973 0.006 0.006 0.009 0.007 0.006 0.234 0.219 0.227 47 11.203 0.387 0.211 1.973 1.980 1.974 1.978 1.976 0.006 0.005 0.008 0.006 0.006 0.225 0.229 0.239 48 11.168 0.330 0.244 1.977 1.977 1.972 1.979 1.974 0.006 0.006 0.007 0.006 0.005 0.238 0.225 0.222 61 11.172 0.333 0.236 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.229 0.233 62 11.157 0.319 0.242 1.976 1.979 1.973 1.980 1.975 0.005 0.005 0.007 0.005 0.005 0.228 0.225 0.233 63 11.166 0.328 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 0.233 64 11.173 0.331 0.238 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.230 0.234 65 11.171 0.332 0.236 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 66 11.174 0.328 0.240 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.232 0.233 67 11.173 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.228 68 11.171 0.342 0.230 1.976 1.980 1.973 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.230 69 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 0.232 0.229 0.228 70 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 0.230 0.228 0.230 71 11.178 0.338 0.235 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.006 0.005 0.006 0.233 0.232 0.229 72 11.172 0.343 0.230 1.976 1.980 1.973 1.979 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 0.233 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 0.321 0.244 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 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 0.231 91 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 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 1.975 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 0.201 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 2.137 0.475 0.034 0.173 0.279 0.155 0.122 0.061 0.141 0.153 0.128 0.113 0.143 0.158 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1617 MB siesta: ============================== Begin CG move = 120 ============================== outcoor: Atomic coordinates (fractional): 0.48458022 0.42041275 0.37792624 1 1 O 0.48188675 0.91960828 0.37403247 1 2 O 0.98556611 0.15452265 0.38224468 1 3 O 0.99170033 0.64802079 0.37440062 1 4 O 0.65325641 0.16906435 0.37588670 1 5 O 0.64158628 0.67671581 0.38246878 1 6 O 0.82594003 0.42388465 0.38128527 1 7 O 0.82070920 0.91091589 0.37603639 1 8 O 0.14371859 0.43175747 0.37568482 1 9 O 0.15021193 0.91147564 0.37586424 1 10 O 0.31524921 0.17043364 0.37586430 1 11 O 0.30567685 0.66087708 0.37623818 1 12 O 0.65130037 0.33785004 0.36798155 2 13 Zn 0.65022583 0.83639949 0.36585816 2 14 Zn 0.99479712 0.32109208 0.38430217 2 15 Zn 0.98517354 0.82754583 0.36568748 2 16 Zn 0.31765061 0.33816663 0.36731466 2 17 Zn 0.31788468 0.82951441 0.36673632 2 18 Zn 0.48383449 0.08819811 0.36558360 2 19 Zn 0.48514839 0.58748103 0.36795840 2 20 Zn 0.15165673 0.07884009 0.36753287 2 21 Zn -0.06930866 0.49328843 0.34860733 2 22 Zn 0.81861505 0.07960234 0.36757815 2 23 Zn 0.80677052 0.59787876 0.38916869 2 24 Zn 0.64623324 0.33441726 0.32458773 1 25 O 0.65316891 0.83015385 0.32298439 1 26 O 0.97971728 0.34382449 0.32425630 1 27 O 0.98465084 0.83644249 0.32253448 1 28 O 0.31776217 0.33726173 0.32363213 1 29 O 0.31572109 0.83005867 0.32286610 1 30 O 0.48392640 0.08347569 0.32205240 1 31 O 0.48434402 0.58691263 0.32396965 1 32 O 0.14996302 0.08861854 0.32354393 1 33 O 0.14704171 0.58368309 0.32669645 1 34 O 0.81885445 0.08806848 0.32358692 1 35 O 0.82414105 0.57760046 0.31938517 1 36 O 0.80627596 0.40225667 0.30684272 2 37 Zn 0.81693388 0.92142816 0.30960236 2 38 Zn 0.15124338 0.41374528 0.30941727 2 39 Zn 0.15248883 0.92159865 0.30964975 2 40 Zn 0.48352886 0.42069657 0.30974738 2 41 Zn 0.48392699 0.91315610 0.30968114 2 42 Zn 0.65075222 0.16936025 0.30931028 2 43 Zn 0.65242184 0.66328575 0.30922113 2 44 Zn 0.31778076 0.17074181 0.30925400 2 45 Zn 0.31668932 0.66367365 0.30926808 2 46 Zn 0.98437548 0.17235553 0.30967530 2 47 Zn 0.98548591 0.67330307 0.30756993 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 0.15878030 0.58523446 0.36641434 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: 121 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = -0.0000 0.0000 -7.1470 D Electric field for dipole correction = 0.000000 -0.000000 0.001975 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117982.8875 -117982.8964 -117982.9810 0.0241 -5.0762 Dipole moment in unit cell = -0.0000 0.0000 -11.5595 D Electric field for dipole correction = 0.000000 -0.000000 0.003195 Ry/Bohr/e siesta: 2 -117984.1383 -117982.7209 -117982.8084 1.3096 -4.2666 Dipole moment in unit cell = -0.0000 0.0000 -7.3430 D Electric field for dipole correction = 0.000000 -0.000000 0.002030 Ry/Bohr/e siesta: 3 -117982.8865 -117982.8934 -117982.9451 0.0229 -5.0591 Dipole moment in unit cell = -0.0000 0.0000 -7.3430 D Electric field for dipole correction = 0.000000 -0.000000 0.002030 Ry/Bohr/e siesta: 4 -117982.8864 -117982.8932 -117982.9769 0.0226 -5.0597 Dipole moment in unit cell = -0.0000 0.0000 -7.2659 D Electric field for dipole correction = 0.000000 -0.000000 0.002008 Ry/Bohr/e siesta: 5 -117982.8846 -117982.8928 -117982.9765 0.0203 -5.0719 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: 6 -117982.8850 -117982.8893 -117982.9739 0.0146 -5.0809 Dipole moment in unit cell = -0.0000 0.0000 -7.2587 D Electric field for dipole correction = 0.000000 -0.000000 0.002006 Ry/Bohr/e siesta: 7 -117982.8851 -117982.8881 -117982.9725 0.0125 -5.0788 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: 8 -117982.8847 -117982.8864 -117982.9702 0.0104 -5.0759 Dipole moment in unit cell = -0.0000 0.0000 -7.2825 D Electric field for dipole correction = 0.000000 -0.000000 0.002013 Ry/Bohr/e siesta: 9 -117982.8836 -117982.8831 -117982.9670 0.0099 -5.0725 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: 10 -117982.8837 -117982.8828 -117982.9676 0.0071 -5.0709 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: 11 -117982.8833 -117982.8821 -117982.9667 0.0032 -5.0713 Dipole moment in unit cell = -0.0000 0.0000 -7.2803 D Electric field for dipole correction = 0.000000 -0.000000 0.002012 Ry/Bohr/e siesta: 12 -117982.8834 -117982.8820 -117982.9670 0.0063 -5.0713 Dipole moment in unit cell = -0.0000 0.0000 -7.2725 D Electric field for dipole correction = 0.000000 -0.000000 0.002010 Ry/Bohr/e siesta: 13 -117982.8835 -117982.8819 -117982.9667 0.0026 -5.0728 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: 14 -117982.8834 -117982.8820 -117982.9666 0.0021 -5.0735 Dipole moment in unit cell = -0.0000 0.0000 -7.2636 D Electric field for dipole correction = 0.000000 -0.000000 0.002008 Ry/Bohr/e siesta: 15 -117982.8834 -117982.8821 -117982.9667 0.0012 -5.0736 Dipole moment in unit cell = -0.0000 0.0000 -7.2636 D Electric field for dipole correction = 0.000000 -0.000000 0.002008 Ry/Bohr/e siesta: 16 -117982.8834 -117982.8822 -117982.9670 0.0010 -5.0735 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: 17 -117982.8832 -117982.8823 -117982.9670 0.0016 -5.0728 Dipole moment in unit cell = -0.0000 0.0000 -7.2658 D Electric field for dipole correction = 0.000000 -0.000000 0.002008 Ry/Bohr/e siesta: 18 -117982.8833 -117982.8824 -117982.9672 0.0010 -5.0729 Dipole moment in unit cell = -0.0000 0.0000 -7.2649 D Electric field for dipole correction = 0.000000 -0.000000 0.002008 Ry/Bohr/e siesta: 19 -117982.8832 -117982.8824 -117982.9672 0.0003 -5.0731 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: E_KS(eV) = -117982.8824 siesta: Atomic forces (eV/Ang): 1 0.033059 0.047824 -0.003588 2 -0.005044 0.018599 0.000571 3 0.040073 0.194620 -0.025165 4 -0.028291 -0.040872 -0.062820 5 -0.013586 -0.010855 0.001613 6 -0.034304 -0.005802 -0.015671 7 0.044101 0.023195 -0.012151 8 -0.000558 0.008901 0.022082 9 0.068528 0.065747 -0.025870 10 -0.048073 -0.048639 0.020579 11 -0.014728 0.035099 0.017541 12 0.060107 -0.027501 0.031639 13 0.052688 -0.016341 0.050144 14 0.048782 0.014847 -0.007332 15 -0.142670 -0.444417 0.018426 16 -0.014557 0.073060 -0.157733 17 0.035366 0.036162 -0.035889 18 0.001694 0.077449 -0.056958 19 0.043393 -0.018684 0.049759 20 -0.010198 -0.040086 -0.042488 21 -0.070921 0.070822 0.019927 22 0.033501 -0.025520 -0.100477 23 -0.018448 -0.012983 0.062341 24 -0.017836 -0.065497 0.053922 25 -0.056773 0.004585 -0.016175 26 -0.018529 0.023243 -0.016059 27 -0.007032 -0.026897 0.048961 28 0.023049 -0.151554 0.065720 29 -0.002206 -0.039969 0.018186 30 -0.026693 0.016200 0.002354 31 0.002261 -0.014459 -0.038092 32 0.051742 -0.024274 0.072174 33 0.001002 -0.009689 -0.029633 34 -0.068299 -0.086182 0.097060 35 -0.009179 0.002973 -0.020889 36 -0.008949 -0.125879 0.028960 37 0.013377 0.271956 0.057671 38 0.011232 -0.057569 0.001506 39 0.047142 -0.054821 -0.062942 40 -0.046106 -0.037262 0.003503 41 0.018456 -0.006263 -0.027596 42 0.036415 0.027010 -0.001170 43 -0.038944 -0.010628 -0.006889 44 -0.006373 -0.015071 -0.040278 45 -0.003453 0.005484 -0.014353 46 0.089599 0.073272 -0.092710 47 0.001472 -0.026947 -0.002044 48 -0.039519 -0.036449 0.009315 49 -0.027518 -0.088161 -0.801730 50 0.001958 0.036642 0.276546 51 -0.015212 0.121065 0.437488 52 -0.002009 0.031045 0.279325 53 0.044742 0.052898 0.412747 54 0.005231 -0.034001 0.267158 55 0.063472 0.134647 0.574926 56 0.014321 -0.061697 0.518893 57 -0.019891 0.173354 0.646282 58 0.161596 -0.002971 0.067146 59 -0.038593 0.097621 0.505219 60 -0.125372 -0.141969 0.701673 61 -0.021717 0.010695 0.092374 62 -0.093168 0.103663 0.143734 63 -0.019161 0.008233 0.158367 64 0.050747 0.073845 0.036755 65 0.047270 0.020360 0.105092 66 0.058695 0.042548 -0.075706 67 0.051484 -0.114461 -0.077809 68 0.013778 0.038304 -0.002546 69 0.052848 -0.117373 -0.152671 70 0.007512 0.094754 -0.059738 71 -0.128123 -0.122862 -0.240765 72 -0.018877 -0.018020 -0.002956 73 0.008492 0.011162 -0.050827 74 0.021945 -0.008722 0.005198 75 0.004534 0.008648 -0.056564 76 -0.003781 0.007070 -0.034028 77 -0.007991 0.008193 -0.056358 78 -0.010275 0.000032 -0.016914 79 -0.007585 0.020149 0.010098 80 -0.005710 -0.015445 0.001873 81 -0.000339 0.023819 0.029388 82 -0.000991 -0.015652 0.010995 83 0.005891 0.016708 0.011446 84 0.007703 -0.007115 -0.009724 85 0.000542 0.020702 0.096841 86 0.004682 0.044973 0.074346 87 0.002354 0.030551 0.111467 88 0.004790 0.039741 0.092981 89 -0.005047 0.023684 0.108106 90 -0.012095 0.046869 0.107409 91 0.008717 -0.018946 -0.107998 92 0.003178 -0.011705 -0.101464 93 -0.006729 -0.023637 -0.117487 94 -0.007234 -0.015373 -0.100897 95 -0.002639 -0.018270 -0.105843 96 0.003663 -0.007651 -0.093754 97 -0.000975 0.024524 0.151640 98 -0.001039 0.019333 0.155640 99 -0.000365 0.026921 0.155899 100 -0.000508 0.019886 0.159189 101 0.001933 0.024221 0.152076 102 0.003078 0.017855 0.157115 103 0.003309 -0.016062 0.018836 104 0.003845 -0.018606 0.012356 105 -0.000892 -0.016722 0.012753 106 -0.001578 -0.018895 0.008848 107 -0.002323 -0.015250 0.016584 108 -0.001163 -0.017871 0.015513 109 0.000067 -0.172149 -0.166922 110 -0.000323 -0.168781 -0.169934 111 0.001554 -0.170566 -0.168072 112 0.001420 -0.167720 -0.170899 113 -0.002623 -0.170637 -0.168769 114 -0.001824 -0.167905 -0.172143 115 0.000286 0.067589 -0.204657 116 -0.001429 0.072155 -0.203511 117 -0.002136 0.066791 -0.201686 118 -0.001672 0.070557 -0.202763 119 0.001636 0.065032 -0.203576 120 0.001296 0.071243 -0.202005 121 -0.000149 0.067846 -0.342373 122 -0.000067 0.066019 -0.339277 123 0.000579 0.068982 -0.336277 124 0.000582 0.066777 -0.335763 125 -0.000473 0.067128 -0.349840 126 -0.000310 0.064832 -0.350407 127 -0.000063 -0.030007 -0.205493 128 0.000098 -0.030664 -0.207696 129 0.000119 -0.030761 -0.210398 130 -0.000022 -0.031035 -0.209939 131 -0.000057 -0.028873 -0.197144 132 -0.000143 -0.028921 -0.196118 133 0.087778 0.033169 -0.063411 ---------------------------------------- Tot 0.163300 -0.212680 -1.105548 ---------------------------------------- Max 0.801730 Res 0.122234 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.444417 constrained Stress-tensor-Voigt (kbar): -18.56 -17.11 -8.65 -0.18 -0.38 0.01 (Free)E + p*V (eV/cell) -117934.0876 Target enthalpy (eV/cell) -117982.9672 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 1.849 -0.027 1.634 1.894 1.671 -0.077 -0.140 -0.078 0.007 0.006 0.004 0.006 0.006 2 6.737 1.846 -0.025 1.649 1.879 1.648 -0.078 -0.134 -0.076 0.006 0.006 0.003 0.006 0.007 3 6.754 1.850 -0.029 1.650 1.912 1.628 -0.072 -0.134 -0.079 0.006 0.005 0.004 0.005 0.007 4 6.771 1.807 -0.021 1.715 1.806 1.727 -0.096 -0.098 -0.096 0.008 0.006 0.004 0.003 0.005 5 6.735 1.851 -0.027 1.656 1.892 1.623 -0.077 -0.136 -0.075 0.006 0.006 0.003 0.006 0.006 6 6.764 1.846 -0.029 1.658 1.879 1.669 -0.082 -0.127 -0.076 0.007 0.005 0.004 0.005 0.006 7 6.784 1.876 -0.047 1.700 1.799 1.727 -0.095 -0.109 -0.099 0.007 0.006 0.005 0.006 0.008 8 6.751 1.851 -0.029 1.667 1.895 1.632 -0.081 -0.138 -0.074 0.007 0.006 0.004 0.006 0.006 9 6.768 1.790 -0.012 1.719 1.832 1.689 -0.088 -0.099 -0.088 0.003 0.004 0.003 0.005 0.009 10 6.746 1.845 -0.025 1.678 1.883 1.627 -0.079 -0.136 -0.075 0.006 0.006 0.004 0.006 0.007 11 6.738 1.850 -0.027 1.656 1.900 1.620 -0.076 -0.138 -0.077 0.006 0.006 0.003 0.006 0.007 12 6.790 1.794 -0.013 1.683 1.849 1.718 -0.079 -0.101 -0.087 0.007 0.005 0.004 0.005 0.004 25 6.805 1.860 -0.043 1.761 1.747 1.750 -0.102 -0.107 -0.097 0.007 0.008 0.006 0.008 0.006 26 6.797 1.861 -0.042 1.744 1.751 1.757 -0.099 -0.107 -0.101 0.006 0.007 0.005 0.008 0.007 27 6.799 1.872 -0.047 1.723 1.806 1.728 -0.105 -0.116 -0.096 0.009 0.006 0.007 0.006 0.006 28 6.805 1.858 -0.041 1.748 1.759 1.756 -0.098 -0.109 -0.102 0.006 0.007 0.005 0.008 0.007 29 6.806 1.858 -0.041 1.752 1.760 1.750 -0.101 -0.109 -0.098 0.007 0.008 0.006 0.008 0.006 30 6.794 1.857 -0.039 1.743 1.757 1.748 -0.098 -0.108 -0.100 0.006 0.008 0.005 0.008 0.007 31 6.794 1.860 -0.040 1.750 1.748 1.750 -0.100 -0.107 -0.099 0.006 0.008 0.005 0.007 0.006 32 6.801 1.857 -0.040 1.750 1.765 1.741 -0.100 -0.108 -0.097 0.007 0.007 0.006 0.008 0.006 33 6.792 1.860 -0.041 1.748 1.755 1.740 -0.098 -0.107 -0.098 0.006 0.007 0.005 0.007 0.006 34 6.777 1.821 -0.025 1.773 1.711 1.761 -0.102 -0.085 -0.106 0.006 0.004 0.007 0.005 0.006 35 6.793 1.860 -0.041 1.746 1.755 1.743 -0.098 -0.107 -0.098 0.006 0.007 0.005 0.007 0.006 36 6.811 1.859 -0.045 1.742 1.815 1.728 -0.107 -0.112 -0.101 0.007 0.006 0.006 0.006 0.008 49 6.840 1.857 -0.046 1.781 1.759 1.774 -0.110 -0.102 -0.109 0.007 0.008 0.006 0.008 0.007 50 6.819 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.820 1.855 -0.042 1.767 1.751 1.768 -0.104 -0.103 -0.104 0.007 0.008 0.006 0.008 0.007 52 6.819 1.855 -0.042 1.768 1.753 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.818 1.855 -0.042 1.765 1.754 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 54 6.819 1.855 -0.042 1.768 1.752 1.763 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.812 1.856 -0.041 1.755 1.757 1.761 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.815 1.855 -0.041 1.756 1.764 1.759 -0.102 -0.109 -0.101 0.007 0.008 0.006 0.008 0.007 57 6.809 1.856 -0.041 1.757 1.754 1.759 -0.101 -0.107 -0.101 0.006 0.007 0.006 0.008 0.007 58 6.827 1.856 -0.043 1.769 1.758 1.770 -0.106 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.812 1.856 -0.041 1.757 1.758 1.759 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 60 6.811 1.855 -0.041 1.760 1.753 1.759 -0.102 -0.107 -0.101 0.007 0.008 0.006 0.007 0.007 73 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 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 1.765 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 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 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 1.765 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 79 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 80 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 81 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 82 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 83 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 84 6.816 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 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 11.149 0.356 0.223 1.966 1.978 1.968 1.979 1.960 0.009 0.007 0.009 0.007 0.009 0.229 0.227 0.222 14 11.137 0.318 0.249 1.960 1.971 1.961 1.972 1.956 0.010 0.009 0.011 0.010 0.010 0.227 0.240 0.233 15 11.163 0.415 0.226 1.967 1.982 1.968 1.989 1.965 0.011 0.006 0.003 0.003 0.010 0.234 0.180 0.205 16 11.133 0.326 0.243 1.956 1.979 1.965 1.975 1.968 0.010 0.007 0.010 0.008 0.010 0.215 0.230 0.232 17 11.135 0.332 0.240 1.963 1.977 1.967 1.979 1.959 0.010 0.008 0.010 0.007 0.010 0.224 0.228 0.222 18 11.113 0.305 0.256 1.952 1.978 1.963 1.975 1.960 0.011 0.008 0.010 0.008 0.011 0.220 0.229 0.227 19 11.134 0.326 0.245 1.952 1.974 1.960 1.973 1.957 0.011 0.009 0.011 0.009 0.011 0.230 0.234 0.231 20 11.133 0.320 0.244 1.971 1.976 1.972 1.977 1.953 0.009 0.007 0.010 0.007 0.010 0.224 0.231 0.222 21 11.138 0.330 0.243 1.947 1.974 1.966 1.973 1.964 0.010 0.009 0.011 0.008 0.011 0.233 0.235 0.224 22 11.146 0.105 0.402 1.975 1.976 1.980 1.975 1.977 0.006 0.007 0.005 0.005 0.006 0.253 0.243 0.233 23 11.140 0.334 0.239 1.950 1.974 1.966 1.974 1.963 0.010 0.009 0.011 0.008 0.011 0.231 0.234 0.225 24 11.157 0.430 0.215 1.970 1.986 1.969 1.981 1.968 0.009 0.003 0.002 0.006 0.011 0.213 0.170 0.223 37 11.189 0.277 0.292 1.978 1.979 1.969 1.976 1.973 0.004 0.004 0.006 0.005 0.006 0.236 0.243 0.242 38 11.179 0.363 0.222 1.973 1.978 1.972 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.233 0.224 0.229 39 11.180 0.344 0.239 1.976 1.978 1.973 1.977 1.976 0.005 0.005 0.008 0.006 0.006 0.224 0.223 0.242 40 11.181 0.365 0.220 1.972 1.978 1.972 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.233 0.225 0.230 41 11.186 0.358 0.227 1.976 1.977 1.974 1.979 1.973 0.006 0.006 0.007 0.005 0.006 0.232 0.227 0.235 42 11.178 0.366 0.219 1.974 1.979 1.972 1.979 1.974 0.006 0.005 0.008 0.005 0.007 0.231 0.223 0.230 43 11.194 0.372 0.220 1.974 1.978 1.974 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.232 0.224 0.237 44 11.185 0.375 0.213 1.975 1.979 1.974 1.979 1.971 0.007 0.005 0.008 0.006 0.007 0.231 0.227 0.229 45 11.189 0.376 0.215 1.974 1.978 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.232 0.222 0.233 46 11.178 0.366 0.222 1.977 1.978 1.972 1.976 1.973 0.006 0.006 0.009 0.007 0.006 0.234 0.219 0.227 47 11.204 0.387 0.211 1.973 1.980 1.974 1.978 1.976 0.006 0.005 0.008 0.006 0.006 0.224 0.229 0.239 48 11.168 0.332 0.243 1.977 1.978 1.972 1.979 1.975 0.006 0.006 0.007 0.006 0.005 0.238 0.224 0.222 61 11.172 0.333 0.236 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.229 0.233 62 11.156 0.319 0.242 1.976 1.979 1.973 1.980 1.975 0.005 0.005 0.007 0.005 0.006 0.228 0.225 0.233 63 11.166 0.328 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 64 11.173 0.331 0.238 1.976 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.230 0.234 65 11.171 0.332 0.236 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 66 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 0.231 0.232 0.234 67 11.173 0.342 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 0.228 68 11.171 0.342 0.230 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 69 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 70 11.171 0.338 0.233 1.976 1.979 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.230 71 11.178 0.338 0.235 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.006 0.005 0.006 0.233 0.232 0.229 72 11.172 0.343 0.230 1.976 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.232 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 0.233 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 0.321 0.244 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 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 0.231 91 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 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 0.214 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 0.201 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 2.134 0.474 0.034 0.173 0.279 0.154 0.122 0.062 0.141 0.153 0.128 0.113 0.142 0.159 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1619 MB siesta: ============================== Begin CG move = 121 ============================== outcoor: Atomic coordinates (fractional): 0.48493670 0.42039266 0.37792616 1 1 O 0.48206672 0.91976140 0.37402375 1 2 O 0.98572740 0.15458858 0.38223490 1 3 O 0.99209941 0.64835116 0.37459879 1 4 O 0.65348849 0.16908608 0.37592452 1 5 O 0.64166290 0.67662541 0.38242417 1 6 O 0.82612544 0.42388929 0.38105118 1 7 O 0.82075185 0.91090455 0.37614326 1 8 O 0.14373414 0.43178651 0.37565907 1 9 O 0.14983419 0.91138486 0.37593142 1 10 O 0.31533902 0.17056257 0.37584535 1 11 O 0.30630933 0.66105248 0.37642449 1 12 O 0.65151811 0.33774505 0.36793761 2 13 Zn 0.65042928 0.83645439 0.36585742 2 14 Zn 0.99453861 0.32035265 0.38428606 2 15 Zn 0.98499623 0.82758811 0.36560025 2 16 Zn 0.31779215 0.33827531 0.36727558 2 17 Zn 0.31787457 0.82984940 0.36678441 2 18 Zn 0.48408378 0.08826047 0.36564572 2 19 Zn 0.48521913 0.58733389 0.36794166 2 20 Zn 0.15163819 0.07891033 0.36755731 2 21 Zn -0.06878652 0.49343310 0.34854120 2 22 Zn 0.81862572 0.07946918 0.36764801 2 23 Zn 0.80693216 0.59773840 0.38912754 2 24 Zn 0.64637419 0.33467315 0.32448757 1 25 O 0.65307636 0.83011673 0.32297483 1 26 O 0.97940851 0.34365268 0.32422456 1 27 O 0.98463123 0.83678963 0.32262063 1 28 O 0.31782164 0.33711106 0.32362526 1 29 O 0.31560602 0.82992937 0.32289615 1 30 O 0.48397087 0.08350296 0.32204421 1 31 O 0.48487806 0.58664000 0.32405019 1 32 O 0.14990800 0.08851515 0.32352642 1 33 O 0.14648753 0.58355771 0.32689937 1 34 O 0.81866005 0.08795886 0.32356423 1 35 O 0.82481686 0.57842239 0.31945882 1 36 O 0.80616655 0.40403183 0.30689378 2 37 Zn 0.81679725 0.92137865 0.30958671 2 38 Zn 0.15118571 0.41351542 0.30940905 2 39 Zn 0.15247310 0.92155996 0.30964274 2 40 Zn 0.48352664 0.42061255 0.30969262 2 41 Zn 0.48393169 0.91325923 0.30970751 2 42 Zn 0.65069429 0.16948197 0.30930463 2 43 Zn 0.65255549 0.66328087 0.30917085 2 44 Zn 0.31777079 0.17066123 0.30925060 2 45 Zn 0.31696050 0.66358935 0.30926759 2 46 Zn 0.98423754 0.17231940 0.30968672 2 47 Zn 0.98571422 0.67462941 0.30754590 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 0.15923131 0.58550413 0.36653986 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: 122 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = -0.0000 0.0000 -7.3577 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 -117982.8936 -117982.8764 -117982.9612 0.0458 -5.0748 Dipole moment in unit cell = -0.0000 0.0000 -5.0132 D Electric field for dipole correction = 0.000000 -0.000000 0.001386 Ry/Bohr/e siesta: 2 -117984.1101 -117982.8748 -117982.9575 0.1411 -5.0092 Dipole moment in unit cell = -0.0000 0.0000 -7.3007 D Electric field for dipole correction = 0.000000 -0.000000 0.002018 Ry/Bohr/e siesta: 3 -117982.8915 -117982.8774 -117982.9211 0.0420 -5.0786 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: 4 -117982.8908 -117982.8780 -117982.9620 0.0394 -5.0797 Dipole moment in unit cell = -0.0000 0.0000 -7.3080 D Electric field for dipole correction = 0.000000 -0.000000 0.002020 Ry/Bohr/e siesta: 5 -117982.8897 -117982.8791 -117982.9637 0.0339 -5.0737 Dipole moment in unit cell = -0.0000 0.0000 -7.2966 D Electric field for dipole correction = 0.000000 -0.000000 0.002017 Ry/Bohr/e siesta: 6 -117982.8893 -117982.8812 -117982.9659 0.0234 -5.0700 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: 7 -117982.8896 -117982.8828 -117982.9685 0.0157 -5.0688 Dipole moment in unit cell = -0.0000 0.0000 -7.2958 D Electric field for dipole correction = 0.000000 -0.000000 0.002017 Ry/Bohr/e siesta: 8 -117982.8897 -117982.8836 -117982.9689 0.0130 -5.0709 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: 9 -117982.8901 -117982.8861 -117982.9712 0.0059 -5.0764 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: 10 -117982.8902 -117982.8867 -117982.9712 0.0036 -5.0770 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: 11 -117982.8900 -117982.8870 -117982.9713 0.0028 -5.0765 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: 12 -117982.8895 -117982.8875 -117982.9718 0.0017 -5.0764 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: 13 -117982.8895 -117982.8876 -117982.9723 0.0015 -5.0762 Dipole moment in unit cell = -0.0000 0.0000 -7.2927 D Electric field for dipole correction = 0.000000 -0.000000 0.002016 Ry/Bohr/e siesta: 14 -117982.8895 -117982.8880 -117982.9727 0.0012 -5.0755 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: 15 -117982.8895 -117982.8884 -117982.9730 0.0004 -5.0763 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: E_KS(eV) = -117982.8886 siesta: Atomic forces (eV/Ang): 1 0.011429 0.022747 -0.002075 2 -0.004896 0.002417 0.001865 3 0.010589 0.073997 -0.022956 4 -0.014986 -0.042566 -0.073383 5 -0.019689 -0.004938 0.000022 6 -0.015596 -0.004968 -0.009503 7 0.041939 0.010557 0.005658 8 -0.002584 0.011518 0.009515 9 0.034641 0.023624 -0.006643 10 -0.007672 -0.014410 0.007033 11 -0.012935 0.017743 0.014963 12 0.016123 -0.019896 -0.003604 13 0.035047 0.001028 0.034416 14 0.017014 -0.008202 -0.004149 15 -0.079844 -0.191418 0.001551 16 -0.005992 0.046296 -0.073202 17 0.018415 0.030397 -0.020914 18 -0.012511 0.018850 -0.034217 19 0.017149 -0.006990 0.018011 20 -0.002655 -0.007678 -0.028795 21 -0.041720 0.030477 0.004456 22 0.087494 -0.014600 -0.045944 23 -0.012337 0.003686 0.024189 24 -0.029447 -0.031630 0.047634 25 -0.040845 -0.003171 0.003097 26 -0.010762 0.020926 -0.016221 27 -0.004397 -0.014493 0.028866 28 0.017132 -0.102027 0.049529 29 -0.004465 -0.019285 0.010338 30 -0.017158 0.016438 -0.001202 31 -0.002625 -0.009972 -0.021537 32 -0.004568 0.004802 0.024723 33 0.002915 -0.002252 -0.018596 34 -0.042937 -0.059302 0.044669 35 0.000584 0.002835 -0.000575 36 -0.033564 -0.099432 0.000183 37 0.015871 -0.031552 0.036737 38 0.007522 -0.028087 0.002578 39 0.033871 -0.033054 -0.033481 40 -0.020618 -0.016193 0.003502 41 0.009178 0.008276 -0.004328 42 0.019406 0.009830 -0.006245 43 -0.018766 -0.002292 -0.003245 44 -0.012304 -0.007518 -0.009112 45 -0.001481 0.005184 -0.013218 46 0.054200 0.046253 -0.059775 47 0.000434 -0.019876 -0.005769 48 -0.048138 -0.115420 0.009983 49 -0.030216 -0.078669 -0.800189 50 0.005489 0.028049 0.275540 51 -0.010409 0.126500 0.439639 52 -0.004673 0.023156 0.282595 53 0.040118 0.059126 0.398681 54 0.003212 -0.038613 0.273491 55 0.059844 0.133227 0.566725 56 0.014745 -0.064374 0.517520 57 -0.017420 0.168941 0.640650 58 0.164991 0.003313 0.069063 59 -0.038829 0.098147 0.503391 60 -0.124543 -0.146667 0.716639 61 -0.021212 0.017503 0.094798 62 -0.089681 0.098319 0.133865 63 -0.016315 0.009208 0.159422 64 0.050564 0.070980 0.028625 65 0.043728 0.025440 0.105914 66 0.056885 0.037589 -0.076877 67 0.049426 -0.118261 -0.080846 68 0.017149 0.043853 -0.004132 69 0.047063 -0.122334 -0.144467 70 0.007194 0.101224 -0.073334 71 -0.119427 -0.128363 -0.234725 72 -0.022406 -0.011542 -0.005484 73 0.008402 0.009474 -0.051834 74 0.022235 -0.006435 0.006713 75 0.003970 0.008153 -0.057728 76 -0.003904 0.007558 -0.030527 77 -0.007479 0.007061 -0.056823 78 -0.010122 0.000835 -0.013622 79 -0.007335 0.021326 0.011100 80 -0.006345 -0.016779 0.003593 81 -0.000086 0.025058 0.028994 82 -0.000902 -0.016225 0.012723 83 0.005292 0.018015 0.011347 84 0.008025 -0.008595 -0.007845 85 0.000409 0.020514 0.097880 86 0.004253 0.045190 0.072803 87 0.002475 0.029931 0.111634 88 0.004749 0.040228 0.091234 89 -0.005042 0.023271 0.108983 90 -0.011624 0.047087 0.105631 91 0.008374 -0.019796 -0.108530 92 0.003102 -0.010894 -0.101852 93 -0.006623 -0.024279 -0.117357 94 -0.007164 -0.014495 -0.101233 95 -0.002398 -0.019181 -0.106640 96 0.003690 -0.006692 -0.093682 97 -0.001002 0.024596 0.151381 98 -0.001045 0.019187 0.156005 99 -0.000283 0.026888 0.155629 100 -0.000423 0.019859 0.159377 101 0.001848 0.024261 0.151770 102 0.003005 0.017777 0.157342 103 0.003269 -0.015929 0.018892 104 0.003820 -0.018808 0.012329 105 -0.000913 -0.016588 0.012977 106 -0.001597 -0.019125 0.008836 107 -0.002247 -0.015136 0.016782 108 -0.001139 -0.018062 0.015474 109 0.000072 -0.172071 -0.166817 110 -0.000281 -0.168829 -0.170194 111 0.001548 -0.170515 -0.168003 112 0.001349 -0.167775 -0.171143 113 -0.002627 -0.170565 -0.168687 114 -0.001810 -0.167974 -0.172290 115 0.000243 0.067510 -0.204688 116 -0.001439 0.072322 -0.203610 117 -0.002093 0.066698 -0.201738 118 -0.001652 0.070736 -0.202888 119 0.001635 0.064925 -0.203665 120 0.001279 0.071461 -0.202135 121 -0.000130 0.067929 -0.342304 122 -0.000102 0.066031 -0.339133 123 0.000583 0.069053 -0.336228 124 0.000575 0.066787 -0.335614 125 -0.000488 0.067210 -0.349769 126 -0.000298 0.064838 -0.350244 127 -0.000060 -0.030018 -0.205646 128 0.000095 -0.030692 -0.207860 129 0.000119 -0.030773 -0.210552 130 -0.000022 -0.031066 -0.210100 131 -0.000059 -0.028882 -0.197298 132 -0.000140 -0.028952 -0.196282 133 0.046063 0.020095 -0.037733 ---------------------------------------- Tot 0.042340 -0.340857 -1.071533 ---------------------------------------- Max 0.800189 Res 0.117464 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.191418 constrained Stress-tensor-Voigt (kbar): -18.43 -17.17 -8.69 -0.16 -0.43 -0.00 (Free)E + p*V (eV/cell) -117934.1230 Target enthalpy (eV/cell) -117982.9732 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 1.849 -0.027 1.633 1.893 1.671 -0.077 -0.140 -0.078 0.007 0.006 0.004 0.006 0.006 2 6.738 1.846 -0.025 1.648 1.880 1.649 -0.078 -0.134 -0.076 0.006 0.006 0.003 0.006 0.007 3 6.756 1.849 -0.029 1.650 1.912 1.631 -0.071 -0.133 -0.080 0.006 0.005 0.004 0.005 0.007 4 6.770 1.807 -0.020 1.714 1.807 1.725 -0.095 -0.098 -0.095 0.008 0.006 0.004 0.003 0.005 5 6.736 1.851 -0.027 1.655 1.893 1.623 -0.077 -0.136 -0.075 0.006 0.006 0.003 0.006 0.006 6 6.763 1.846 -0.029 1.657 1.879 1.669 -0.082 -0.127 -0.076 0.007 0.005 0.004 0.005 0.006 7 6.785 1.876 -0.047 1.701 1.800 1.728 -0.096 -0.109 -0.100 0.007 0.006 0.005 0.006 0.008 8 6.751 1.852 -0.029 1.666 1.895 1.632 -0.081 -0.138 -0.074 0.007 0.006 0.004 0.006 0.006 9 6.767 1.790 -0.012 1.718 1.833 1.689 -0.088 -0.099 -0.088 0.003 0.004 0.003 0.005 0.009 10 6.746 1.845 -0.025 1.678 1.882 1.627 -0.079 -0.136 -0.075 0.006 0.006 0.004 0.006 0.007 11 6.737 1.850 -0.026 1.656 1.900 1.621 -0.076 -0.138 -0.077 0.006 0.006 0.003 0.006 0.007 12 6.789 1.795 -0.013 1.682 1.848 1.717 -0.079 -0.101 -0.086 0.007 0.005 0.004 0.005 0.004 25 6.805 1.860 -0.043 1.759 1.748 1.751 -0.102 -0.107 -0.097 0.007 0.008 0.006 0.008 0.006 26 6.797 1.861 -0.042 1.744 1.751 1.757 -0.100 -0.107 -0.101 0.006 0.007 0.005 0.008 0.007 27 6.799 1.872 -0.047 1.722 1.807 1.729 -0.104 -0.116 -0.096 0.009 0.006 0.007 0.006 0.006 28 6.808 1.858 -0.041 1.749 1.760 1.758 -0.098 -0.109 -0.103 0.006 0.008 0.006 0.008 0.007 29 6.805 1.858 -0.041 1.752 1.760 1.750 -0.101 -0.109 -0.098 0.007 0.008 0.006 0.008 0.006 30 6.794 1.857 -0.039 1.742 1.757 1.748 -0.097 -0.108 -0.100 0.006 0.007 0.005 0.008 0.007 31 6.794 1.860 -0.040 1.749 1.748 1.749 -0.100 -0.107 -0.099 0.006 0.008 0.005 0.007 0.006 32 6.800 1.857 -0.040 1.751 1.764 1.741 -0.100 -0.108 -0.097 0.007 0.007 0.006 0.008 0.006 33 6.792 1.860 -0.041 1.747 1.755 1.740 -0.098 -0.107 -0.098 0.006 0.007 0.005 0.007 0.006 34 6.774 1.821 -0.025 1.772 1.711 1.760 -0.102 -0.086 -0.105 0.006 0.004 0.007 0.005 0.006 35 6.793 1.860 -0.041 1.746 1.755 1.743 -0.098 -0.108 -0.098 0.006 0.007 0.005 0.007 0.006 36 6.812 1.859 -0.045 1.741 1.816 1.730 -0.107 -0.113 -0.102 0.007 0.006 0.006 0.006 0.008 49 6.840 1.857 -0.046 1.781 1.759 1.774 -0.110 -0.102 -0.109 0.007 0.008 0.006 0.008 0.007 50 6.820 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.820 1.855 -0.042 1.767 1.751 1.768 -0.104 -0.103 -0.104 0.007 0.008 0.006 0.008 0.007 52 6.819 1.855 -0.042 1.768 1.753 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.818 1.855 -0.042 1.766 1.754 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 54 6.818 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 55 6.812 1.856 -0.041 1.755 1.757 1.761 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.815 1.855 -0.041 1.757 1.763 1.759 -0.102 -0.109 -0.101 0.007 0.008 0.006 0.008 0.007 57 6.809 1.856 -0.041 1.757 1.755 1.759 -0.101 -0.107 -0.101 0.006 0.007 0.006 0.008 0.007 58 6.827 1.856 -0.043 1.769 1.758 1.770 -0.106 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.812 1.856 -0.041 1.757 1.758 1.759 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 60 6.811 1.855 -0.041 1.760 1.753 1.759 -0.102 -0.107 -0.101 0.007 0.008 0.006 0.007 0.007 73 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 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 1.765 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 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 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 -0.042 1.766 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 1.748 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 1.768 -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 1.748 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 1.766 1.749 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 1.749 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 1.773 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 0.356 0.223 1.966 1.978 1.968 1.979 1.960 0.009 0.007 0.009 0.007 0.009 0.229 0.227 0.222 14 11.137 0.318 0.249 1.960 1.971 1.962 1.971 1.956 0.010 0.009 0.011 0.010 0.010 0.227 0.240 0.233 15 11.162 0.415 0.226 1.967 1.982 1.968 1.989 1.964 0.011 0.006 0.004 0.003 0.009 0.234 0.180 0.205 16 11.132 0.323 0.244 1.956 1.979 1.966 1.974 1.968 0.010 0.007 0.010 0.008 0.010 0.216 0.230 0.232 17 11.136 0.332 0.240 1.963 1.977 1.967 1.979 1.959 0.010 0.008 0.010 0.007 0.010 0.224 0.228 0.222 18 11.114 0.306 0.256 1.952 1.978 1.963 1.975 1.960 0.011 0.008 0.010 0.008 0.011 0.220 0.229 0.227 19 11.134 0.327 0.245 1.952 1.974 1.960 1.973 1.957 0.011 0.009 0.011 0.009 0.011 0.230 0.234 0.230 20 11.132 0.319 0.245 1.971 1.976 1.972 1.977 1.953 0.009 0.007 0.010 0.007 0.010 0.224 0.231 0.222 21 11.138 0.330 0.242 1.947 1.974 1.966 1.973 1.964 0.010 0.009 0.011 0.008 0.011 0.233 0.235 0.224 22 11.143 0.103 0.402 1.975 1.976 1.980 1.975 1.977 0.006 0.007 0.005 0.005 0.006 0.252 0.243 0.232 23 11.140 0.334 0.239 1.950 1.974 1.966 1.974 1.963 0.010 0.009 0.011 0.008 0.011 0.231 0.234 0.225 24 11.157 0.430 0.215 1.970 1.986 1.969 1.981 1.968 0.009 0.003 0.002 0.006 0.011 0.213 0.170 0.223 37 11.190 0.278 0.292 1.977 1.979 1.968 1.976 1.973 0.004 0.004 0.006 0.005 0.006 0.236 0.243 0.243 38 11.179 0.362 0.222 1.973 1.978 1.972 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.233 0.224 0.229 39 11.182 0.346 0.237 1.976 1.978 1.973 1.977 1.976 0.005 0.005 0.008 0.006 0.006 0.223 0.223 0.242 40 11.181 0.364 0.221 1.972 1.978 1.972 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.234 0.225 0.230 41 11.186 0.357 0.227 1.976 1.977 1.974 1.978 1.973 0.005 0.005 0.007 0.005 0.006 0.232 0.227 0.235 42 11.178 0.366 0.219 1.974 1.979 1.973 1.979 1.974 0.006 0.005 0.008 0.005 0.007 0.231 0.223 0.230 43 11.194 0.372 0.219 1.974 1.978 1.974 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.232 0.224 0.237 44 11.186 0.375 0.213 1.975 1.979 1.974 1.979 1.971 0.007 0.005 0.008 0.006 0.007 0.231 0.227 0.229 45 11.189 0.376 0.216 1.974 1.978 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.232 0.222 0.233 46 11.182 0.371 0.219 1.978 1.978 1.972 1.976 1.973 0.006 0.006 0.009 0.007 0.006 0.234 0.219 0.227 47 11.203 0.387 0.211 1.973 1.980 1.974 1.978 1.976 0.006 0.005 0.008 0.006 0.006 0.225 0.229 0.239 48 11.168 0.331 0.243 1.977 1.977 1.972 1.979 1.975 0.006 0.006 0.007 0.006 0.005 0.238 0.225 0.222 61 11.172 0.333 0.236 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.229 0.233 62 11.157 0.319 0.242 1.976 1.979 1.974 1.980 1.975 0.005 0.005 0.007 0.005 0.005 0.228 0.225 0.233 63 11.166 0.328 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 0.233 64 11.173 0.331 0.238 1.976 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.230 0.234 65 11.171 0.332 0.236 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 66 11.174 0.328 0.240 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.232 0.233 67 11.173 0.342 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 0.228 68 11.171 0.342 0.230 1.976 1.980 1.973 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.230 69 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 70 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 0.230 0.228 0.230 71 11.178 0.338 0.235 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.006 0.005 0.006 0.233 0.232 0.229 72 11.172 0.343 0.230 1.976 1.980 1.973 1.979 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 0.233 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 0.321 0.244 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 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 0.231 91 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 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 1.975 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 0.201 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 2.136 0.475 0.034 0.173 0.279 0.155 0.122 0.061 0.141 0.153 0.128 0.113 0.143 0.158 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 44. Mean atomic displacement = 0.0075 * Maximum dynamic memory allocated = 1622 MB siesta: ============================== Begin CG move = 122 ============================== outcoor: Atomic coordinates (fractional): 0.48470711 0.42053735 0.37792352 1 1 O 0.48188174 0.91964455 0.37403361 1 2 O 0.98565861 0.15494745 0.38221321 1 3 O 0.99166247 0.64783106 0.37433406 1 4 O 0.65316332 0.16903988 0.37589234 1 5 O 0.64149664 0.67667454 0.38244973 1 6 O 0.82623914 0.42394455 0.38125794 1 7 O 0.82069879 0.91097881 0.37606468 1 8 O 0.14394524 0.43189428 0.37567231 1 9 O 0.15010621 0.91138135 0.37588340 1 10 O 0.31517876 0.17055228 0.37588105 1 11 O 0.30587508 0.66079151 0.37626110 1 12 O 0.65155964 0.33784023 0.36802003 2 13 Zn 0.65036619 0.83636163 0.36585262 2 14 Zn 0.99424169 0.31990880 0.38430181 2 15 Zn 0.98510844 0.82781176 0.36557882 2 16 Zn 0.31779087 0.33835324 0.36728152 2 17 Zn 0.31780215 0.82966982 0.36669871 2 18 Zn 0.48398253 0.08816815 0.36561636 2 19 Zn 0.48514169 0.58741614 0.36791827 2 20 Zn 0.15138379 0.07902144 0.36754232 2 21 Zn -0.06866457 0.49322800 0.34853745 2 22 Zn 0.81853673 0.07960326 0.36762014 2 23 Zn 0.80660378 0.59768054 0.38922487 2 24 Zn 0.64598963 0.33443743 0.32457692 1 25 O 0.65308548 0.83026571 0.32296176 1 26 O 0.97964301 0.34371772 0.32428934 1 27 O 0.98475888 0.83592174 0.32261203 1 28 O 0.31774207 0.33713122 0.32364463 1 29 O 0.31559290 0.83013169 0.32286898 1 30 O 0.48391599 0.08342380 0.32202302 1 31 O 0.48439366 0.58689912 0.32401393 1 32 O 0.14997374 0.08859057 0.32351702 1 33 O 0.14668143 0.58333189 0.32678496 1 34 O 0.81882940 0.08806812 0.32358280 1 35 O 0.82402392 0.57716470 0.31939633 1 36 O 0.80636252 0.40234301 0.30689833 2 37 Zn 0.81696233 0.92126328 0.30960341 2 38 Zn 0.15145418 0.41352579 0.30937227 2 39 Zn 0.15235296 0.92150209 0.30965329 2 40 Zn 0.48358797 0.42073053 0.30973360 2 41 Zn 0.48405337 0.91322654 0.30967688 2 42 Zn 0.65062210 0.16936545 0.30930520 2 43 Zn 0.65236197 0.66324286 0.30920176 2 44 Zn 0.31776969 0.17075894 0.30923622 2 45 Zn 0.31708055 0.66392057 0.30918985 2 46 Zn 0.98435783 0.17223869 0.30966945 2 47 Zn 0.98520802 0.67285245 0.30757942 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 0.15914551 0.58538717 0.36638362 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: 123 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = -0.0000 0.0000 -7.2655 D Electric field for dipole correction = 0.000000 -0.000000 0.002008 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117982.8954 -117982.9080 -117982.9926 0.0241 -5.0757 Dipole moment in unit cell = -0.0000 0.0000 -7.7951 D Electric field for dipole correction = 0.000000 -0.000000 0.002155 Ry/Bohr/e siesta: 2 -117983.4071 -117982.8638 -117982.9498 1.2467 -4.8617 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: 3 -117982.8951 -117982.9073 -117982.9664 0.0232 -5.0751 Dipole moment in unit cell = -0.0000 0.0000 -7.2900 D Electric field for dipole correction = 0.000000 -0.000000 0.002015 Ry/Bohr/e siesta: 4 -117982.8953 -117982.9067 -117982.9919 0.0224 -5.0747 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: 5 -117982.8947 -117982.9057 -117982.9904 0.0204 -5.0767 Dipole moment in unit cell = -0.0000 0.0000 -7.2688 D Electric field for dipole correction = 0.000000 -0.000000 0.002009 Ry/Bohr/e siesta: 6 -117982.8948 -117982.9031 -117982.9881 0.0160 -5.0783 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: 7 -117982.8952 -117982.8986 -117982.9835 0.0097 -5.0749 Dipole moment in unit cell = -0.0000 0.0000 -7.3000 D Electric field for dipole correction = 0.000000 -0.000000 0.002018 Ry/Bohr/e siesta: 8 -117982.8953 -117982.8970 -117982.9812 0.0095 -5.0740 Dipole moment in unit cell = -0.0000 0.0000 -7.2749 D Electric field for dipole correction = 0.000000 -0.000000 0.002011 Ry/Bohr/e siesta: 9 -117982.8946 -117982.8955 -117982.9797 0.0074 -5.0763 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: 10 -117982.8944 -117982.8949 -117982.9800 0.0035 -5.0758 Dipole moment in unit cell = -0.0000 0.0000 -7.2900 D Electric field for dipole correction = 0.000000 -0.000000 0.002015 Ry/Bohr/e siesta: 11 -117982.8941 -117982.8943 -117982.9795 0.0032 -5.0748 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: 12 -117982.8941 -117982.8939 -117982.9791 0.0016 -5.0754 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: 13 -117982.8942 -117982.8939 -117982.9789 0.0016 -5.0756 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: 14 -117982.8942 -117982.8939 -117982.9789 0.0016 -5.0761 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: 15 -117982.8943 -117982.8939 -117982.9788 0.0008 -5.0766 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: 16 -117982.8944 -117982.8939 -117982.9788 0.0007 -5.0766 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: 17 -117982.8942 -117982.8939 -117982.9787 0.0003 -5.0759 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: E_KS(eV) = -117982.8939 siesta: Atomic forces (eV/Ang): 1 0.050729 0.015472 -0.001094 2 0.007210 0.003286 -0.003061 3 -0.007081 -0.076514 -0.029103 4 -0.041575 -0.011314 -0.050770 5 0.004562 0.002594 0.008514 6 -0.020364 -0.005605 -0.011830 7 0.038733 -0.001483 -0.021328 8 0.002311 0.011348 0.020950 9 -0.023309 -0.033140 0.000782 10 -0.041385 0.002065 0.015547 11 0.000761 0.020486 0.002110 12 0.087592 0.038462 0.030255 13 0.024663 0.000218 0.033526 14 0.019137 0.014782 -0.003295 15 0.002034 0.060078 -0.009850 16 -0.016078 -0.016802 -0.078715 17 -0.002144 0.001300 -0.015566 18 0.017458 0.031612 -0.052896 19 -0.005160 -0.004323 0.029885 20 -0.005377 -0.015632 -0.023191 21 -0.003098 0.005031 0.009609 22 0.023689 -0.020502 -0.000282 23 -0.011357 -0.013208 0.039495 24 0.035257 -0.036585 0.027103 25 -0.039422 -0.004372 -0.009178 26 -0.006440 -0.007825 -0.010972 27 0.024037 -0.047285 0.015344 28 -0.002891 -0.112994 0.006423 29 0.022799 -0.028915 0.005054 30 -0.006212 0.008749 -0.007064 31 -0.005953 -0.008355 -0.017963 32 0.039194 -0.020016 0.041195 33 -0.003119 -0.019502 -0.016284 34 -0.013727 -0.060598 0.012897 35 -0.011220 -0.014366 -0.015779 36 -0.044073 -0.063309 0.013275 37 -0.022093 0.226683 0.018236 38 0.031300 -0.020742 0.007284 39 -0.007743 -0.039947 -0.015890 40 -0.037090 -0.021351 -0.000494 41 -0.001617 -0.012657 -0.020925 42 -0.000307 0.017438 0.001248 43 -0.011787 -0.008461 -0.000930 44 0.015851 -0.011440 -0.022386 45 0.002365 -0.007960 -0.005796 46 0.010662 0.031683 -0.029038 47 -0.002715 0.001125 -0.000858 48 -0.003839 -0.003700 0.004670 49 -0.029034 -0.091763 -0.778680 50 0.005583 0.033541 0.282001 51 -0.012502 0.122303 0.428755 52 -0.004542 0.027974 0.283214 53 0.039912 0.057069 0.410944 54 0.003701 -0.037714 0.263416 55 0.062047 0.133677 0.571535 56 0.011407 -0.061377 0.519911 57 -0.018229 0.172110 0.643053 58 0.161951 -0.003508 0.073571 59 -0.039390 0.099811 0.500855 60 -0.123550 -0.142845 0.696193 61 -0.022271 0.013007 0.093186 62 -0.092891 0.096697 0.141507 63 -0.017683 0.008466 0.157769 64 0.055380 0.069714 0.029088 65 0.046055 0.020753 0.104707 66 0.053385 0.042063 -0.078455 67 0.053573 -0.116877 -0.082479 68 0.014101 0.046367 -0.006336 69 0.044844 -0.118167 -0.151879 70 0.007874 0.094336 -0.061597 71 -0.121176 -0.122673 -0.237830 72 -0.019504 -0.015650 -0.004909 73 0.008546 0.010606 -0.050562 74 0.021727 -0.007750 0.005212 75 0.004048 0.008440 -0.056348 76 -0.004799 0.007607 -0.031207 77 -0.007639 0.007923 -0.055901 78 -0.009107 0.000266 -0.013447 79 -0.007806 0.020820 0.011782 80 -0.005931 -0.016708 0.003891 81 0.000885 0.024155 0.029318 82 -0.000750 -0.016097 0.011862 83 0.004928 0.016995 0.011047 84 0.007657 -0.007670 -0.008635 85 0.000358 0.020793 0.096835 86 0.003669 0.045263 0.073620 87 0.002416 0.030105 0.110975 88 0.004972 0.040122 0.090745 89 -0.004938 0.023830 0.108162 90 -0.011274 0.047005 0.106448 91 0.008154 -0.019793 -0.109065 92 0.002803 -0.011316 -0.101957 93 -0.006852 -0.023757 -0.117082 94 -0.007213 -0.015069 -0.101291 95 -0.001982 -0.018963 -0.106628 96 0.004021 -0.007195 -0.094111 97 -0.001015 0.024632 0.151798 98 -0.001088 0.019272 0.156225 99 -0.000300 0.026908 0.155930 100 -0.000315 0.019823 0.159490 101 0.001876 0.024191 0.152057 102 0.002886 0.017828 0.157323 103 0.003342 -0.016026 0.018874 104 0.003840 -0.018723 0.012431 105 -0.001011 -0.016618 0.013030 106 -0.001669 -0.019048 0.009058 107 -0.002205 -0.015105 0.016952 108 -0.001085 -0.017999 0.015708 109 0.000135 -0.172057 -0.166909 110 -0.000197 -0.168778 -0.170129 111 0.001501 -0.170497 -0.168067 112 0.001326 -0.167687 -0.171146 113 -0.002635 -0.170575 -0.168742 114 -0.001861 -0.167942 -0.172160 115 0.000180 0.067520 -0.204625 116 -0.001488 0.072208 -0.203517 117 -0.002060 0.066727 -0.201636 118 -0.001614 0.070584 -0.202760 119 0.001674 0.064949 -0.203654 120 0.001295 0.071342 -0.202113 121 -0.000171 0.067837 -0.342429 122 -0.000120 0.065988 -0.339297 123 0.000581 0.068973 -0.336357 124 0.000592 0.066748 -0.335791 125 -0.000461 0.067132 -0.349893 126 -0.000288 0.064805 -0.350416 127 -0.000062 -0.029994 -0.205431 128 0.000091 -0.030655 -0.207634 129 0.000119 -0.030753 -0.210340 130 -0.000020 -0.031032 -0.209876 131 -0.000057 -0.028857 -0.197081 132 -0.000140 -0.028913 -0.196056 133 0.002920 -0.018715 -0.028073 ---------------------------------------- Tot 0.130598 -0.142068 -1.045188 ---------------------------------------- Max 0.778680 Res 0.116695 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.226683 constrained Stress-tensor-Voigt (kbar): -18.45 -17.17 -8.67 -0.16 -0.42 -0.05 (Free)E + p*V (eV/cell) -117934.1294 Target enthalpy (eV/cell) -117982.9788 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 1.849 -0.027 1.633 1.894 1.671 -0.077 -0.140 -0.078 0.007 0.006 0.004 0.006 0.006 2 6.737 1.846 -0.025 1.648 1.880 1.648 -0.078 -0.134 -0.076 0.006 0.006 0.003 0.006 0.007 3 6.759 1.849 -0.029 1.651 1.912 1.633 -0.071 -0.133 -0.080 0.007 0.005 0.004 0.005 0.007 4 6.770 1.807 -0.021 1.715 1.806 1.726 -0.096 -0.098 -0.095 0.007 0.006 0.004 0.003 0.005 5 6.736 1.851 -0.027 1.656 1.893 1.624 -0.077 -0.136 -0.075 0.006 0.006 0.003 0.006 0.006 6 6.763 1.846 -0.029 1.657 1.878 1.670 -0.082 -0.127 -0.076 0.007 0.005 0.004 0.005 0.006 7 6.784 1.876 -0.047 1.700 1.800 1.727 -0.095 -0.109 -0.099 0.007 0.006 0.005 0.006 0.008 8 6.751 1.852 -0.029 1.667 1.894 1.633 -0.081 -0.138 -0.074 0.007 0.006 0.004 0.006 0.006 9 6.765 1.790 -0.011 1.718 1.832 1.688 -0.088 -0.099 -0.087 0.003 0.004 0.003 0.005 0.008 10 6.746 1.845 -0.025 1.678 1.882 1.627 -0.079 -0.136 -0.075 0.006 0.006 0.004 0.006 0.007 11 6.736 1.850 -0.026 1.656 1.899 1.620 -0.076 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 12 6.791 1.795 -0.013 1.684 1.849 1.719 -0.079 -0.101 -0.087 0.007 0.005 0.004 0.005 0.004 25 6.804 1.860 -0.043 1.760 1.748 1.750 -0.102 -0.107 -0.097 0.007 0.008 0.006 0.008 0.006 26 6.797 1.861 -0.042 1.744 1.751 1.756 -0.100 -0.107 -0.101 0.006 0.007 0.005 0.008 0.007 27 6.800 1.872 -0.048 1.724 1.806 1.728 -0.105 -0.116 -0.096 0.009 0.006 0.007 0.006 0.006 28 6.806 1.858 -0.041 1.749 1.759 1.757 -0.098 -0.108 -0.103 0.006 0.007 0.005 0.008 0.007 29 6.806 1.858 -0.041 1.752 1.760 1.750 -0.101 -0.109 -0.098 0.007 0.008 0.006 0.008 0.006 30 6.794 1.857 -0.039 1.743 1.757 1.748 -0.098 -0.108 -0.100 0.006 0.008 0.005 0.008 0.007 31 6.794 1.860 -0.040 1.750 1.748 1.749 -0.100 -0.107 -0.099 0.006 0.008 0.005 0.007 0.006 32 6.801 1.857 -0.040 1.751 1.764 1.741 -0.100 -0.108 -0.097 0.007 0.007 0.006 0.008 0.006 33 6.792 1.860 -0.041 1.747 1.755 1.740 -0.098 -0.107 -0.097 0.006 0.007 0.005 0.007 0.006 34 6.776 1.821 -0.025 1.773 1.712 1.761 -0.102 -0.086 -0.106 0.006 0.004 0.007 0.005 0.006 35 6.793 1.860 -0.041 1.746 1.755 1.743 -0.098 -0.107 -0.098 0.006 0.007 0.005 0.007 0.006 36 6.812 1.859 -0.045 1.742 1.816 1.728 -0.107 -0.113 -0.102 0.007 0.006 0.006 0.006 0.008 49 6.839 1.857 -0.046 1.780 1.759 1.774 -0.110 -0.102 -0.109 0.007 0.008 0.006 0.008 0.007 50 6.819 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.820 1.855 -0.042 1.767 1.751 1.768 -0.104 -0.103 -0.105 0.007 0.008 0.006 0.008 0.007 52 6.819 1.855 -0.042 1.768 1.753 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.818 1.855 -0.042 1.765 1.754 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 54 6.819 1.855 -0.042 1.768 1.752 1.763 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.812 1.856 -0.041 1.755 1.757 1.761 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.815 1.855 -0.041 1.757 1.763 1.759 -0.102 -0.109 -0.101 0.007 0.008 0.006 0.008 0.007 57 6.809 1.856 -0.041 1.757 1.754 1.759 -0.101 -0.107 -0.101 0.006 0.007 0.006 0.008 0.007 58 6.827 1.856 -0.043 1.769 1.758 1.770 -0.106 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.813 1.856 -0.041 1.757 1.758 1.759 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 60 6.812 1.855 -0.041 1.760 1.753 1.760 -0.102 -0.107 -0.101 0.007 0.008 0.006 0.008 0.007 73 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 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 1.765 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 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 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 -0.042 1.766 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 1.748 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 1.768 -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 1.748 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 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.816 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 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 1.736 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 11.150 0.357 0.223 1.966 1.978 1.968 1.979 1.960 0.009 0.007 0.009 0.007 0.009 0.229 0.227 0.222 14 11.137 0.318 0.249 1.960 1.971 1.962 1.972 1.956 0.010 0.009 0.011 0.010 0.010 0.227 0.240 0.233 15 11.162 0.414 0.226 1.967 1.982 1.968 1.989 1.964 0.011 0.006 0.004 0.003 0.009 0.234 0.181 0.205 16 11.133 0.324 0.244 1.956 1.979 1.965 1.974 1.967 0.010 0.007 0.010 0.008 0.010 0.216 0.230 0.232 17 11.136 0.332 0.240 1.963 1.976 1.967 1.979 1.959 0.010 0.008 0.010 0.007 0.010 0.224 0.228 0.223 18 11.113 0.305 0.256 1.952 1.978 1.963 1.975 1.960 0.011 0.008 0.010 0.008 0.011 0.220 0.229 0.227 19 11.135 0.327 0.245 1.952 1.974 1.960 1.973 1.957 0.011 0.009 0.011 0.009 0.011 0.230 0.234 0.231 20 11.132 0.318 0.245 1.971 1.976 1.972 1.977 1.953 0.009 0.007 0.010 0.007 0.010 0.224 0.231 0.222 21 11.138 0.330 0.242 1.947 1.974 1.966 1.973 1.964 0.010 0.009 0.011 0.008 0.011 0.233 0.235 0.224 22 11.144 0.105 0.400 1.975 1.976 1.980 1.975 1.977 0.006 0.007 0.005 0.005 0.006 0.252 0.242 0.233 23 11.140 0.334 0.239 1.950 1.974 1.966 1.974 1.963 0.010 0.009 0.011 0.008 0.011 0.231 0.234 0.225 24 11.156 0.430 0.214 1.970 1.986 1.970 1.981 1.968 0.009 0.003 0.002 0.006 0.011 0.213 0.169 0.223 37 11.189 0.277 0.292 1.978 1.979 1.969 1.976 1.973 0.004 0.004 0.006 0.005 0.006 0.236 0.243 0.242 38 11.180 0.364 0.221 1.973 1.978 1.972 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.233 0.224 0.229 39 11.180 0.344 0.239 1.976 1.978 1.973 1.977 1.976 0.005 0.006 0.008 0.006 0.006 0.224 0.223 0.242 40 11.181 0.365 0.220 1.972 1.978 1.972 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.233 0.225 0.230 41 11.186 0.358 0.227 1.976 1.977 1.974 1.978 1.973 0.006 0.006 0.007 0.005 0.006 0.232 0.227 0.235 42 11.178 0.365 0.219 1.974 1.979 1.972 1.979 1.974 0.006 0.005 0.008 0.005 0.007 0.231 0.223 0.230 43 11.194 0.372 0.220 1.974 1.978 1.974 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.232 0.224 0.237 44 11.186 0.376 0.213 1.975 1.980 1.974 1.979 1.971 0.007 0.005 0.008 0.006 0.007 0.231 0.227 0.229 45 11.189 0.376 0.216 1.974 1.978 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.232 0.222 0.233 46 11.180 0.368 0.221 1.977 1.978 1.972 1.976 1.973 0.006 0.006 0.009 0.007 0.006 0.234 0.219 0.227 47 11.204 0.387 0.211 1.973 1.980 1.974 1.978 1.976 0.006 0.005 0.008 0.006 0.006 0.225 0.229 0.239 48 11.169 0.332 0.243 1.977 1.978 1.972 1.979 1.975 0.006 0.006 0.007 0.006 0.005 0.238 0.224 0.222 61 11.172 0.333 0.236 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.229 0.233 62 11.157 0.319 0.242 1.976 1.979 1.973 1.980 1.975 0.005 0.005 0.007 0.005 0.006 0.228 0.225 0.233 63 11.166 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 0.232 64 11.173 0.331 0.238 1.976 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.230 0.234 65 11.171 0.332 0.236 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 66 11.174 0.328 0.240 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.232 0.234 67 11.173 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.228 68 11.171 0.342 0.230 1.976 1.980 1.973 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.230 69 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 70 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 0.230 0.228 0.230 71 11.178 0.338 0.235 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.006 0.005 0.006 0.233 0.232 0.229 72 11.172 0.343 0.230 1.976 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.232 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 0.233 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 0.321 0.244 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 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 0.231 91 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 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 1.975 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 0.201 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 2.134 0.473 0.034 0.173 0.279 0.154 0.122 0.061 0.141 0.153 0.128 0.113 0.143 0.159 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1624 MB siesta: ============================== Begin CG move = 123 ============================== outcoor: Atomic coordinates (fractional): 0.48474544 0.42051320 0.37792396 1 1 O 0.48191262 0.91966405 0.37403197 1 2 O 0.98567010 0.15488754 0.38221683 1 3 O 0.99173541 0.64791788 0.37437825 1 4 O 0.65321760 0.16904759 0.37589771 1 5 O 0.64152439 0.67666633 0.38244546 1 6 O 0.82622016 0.42393532 0.38122343 1 7 O 0.82070765 0.91096641 0.37607780 1 8 O 0.14391000 0.43187629 0.37567010 1 9 O 0.15006080 0.91138194 0.37589142 1 10 O 0.31520551 0.17055400 0.37587509 1 11 O 0.30594757 0.66083507 0.37628838 1 12 O 0.65155271 0.33782434 0.36800627 2 13 Zn 0.65037672 0.83637711 0.36585342 2 14 Zn 0.99429125 0.31998290 0.38429918 2 15 Zn 0.98508971 0.82777442 0.36558240 2 16 Zn 0.31779108 0.33834023 0.36728053 2 17 Zn 0.31781424 0.82969980 0.36671301 2 18 Zn 0.48399944 0.08818356 0.36562126 2 19 Zn 0.48515461 0.58740241 0.36792217 2 20 Zn 0.15142626 0.07900290 0.36754482 2 21 Zn -0.06868493 0.49326224 0.34853807 2 22 Zn 0.81855159 0.07958088 0.36762480 2 23 Zn 0.80665860 0.59769020 0.38920862 2 24 Zn 0.64605383 0.33447678 0.32456201 1 25 O 0.65308396 0.83024084 0.32296394 1 26 O 0.97960386 0.34370686 0.32427853 1 27 O 0.98473757 0.83606662 0.32261346 1 28 O 0.31775535 0.33712786 0.32364139 1 29 O 0.31559509 0.83009792 0.32287352 1 30 O 0.48392515 0.08343702 0.32202656 1 31 O 0.48447452 0.58685587 0.32401998 1 32 O 0.14996276 0.08857798 0.32351859 1 33 O 0.14664906 0.58336959 0.32680405 1 34 O 0.81880113 0.08804988 0.32357970 1 35 O 0.82415629 0.57737465 0.31940676 1 36 O 0.80632980 0.40262493 0.30689757 2 37 Zn 0.81693477 0.92128254 0.30960062 2 38 Zn 0.15140936 0.41352406 0.30937841 2 39 Zn 0.15237302 0.92151175 0.30965153 2 40 Zn 0.48357773 0.42071083 0.30972676 2 41 Zn 0.48403306 0.91323199 0.30968199 2 42 Zn 0.65063415 0.16938490 0.30930510 2 43 Zn 0.65239428 0.66324920 0.30919660 2 44 Zn 0.31776988 0.17074262 0.30923862 2 45 Zn 0.31706051 0.66386528 0.30920282 2 46 Zn 0.98433775 0.17225217 0.30967233 2 47 Zn 0.98529252 0.67314909 0.30757382 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 0.15915983 0.58540669 0.36640970 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: 124 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = -0.0000 0.0000 -7.2874 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 -117982.8946 -117982.8914 -117982.9763 0.0033 -5.0761 Dipole moment in unit cell = -0.0000 0.0000 -7.2195 D Electric field for dipole correction = 0.000000 -0.000000 0.001995 Ry/Bohr/e siesta: 2 -117982.9030 -117982.8945 -117982.9792 0.0988 -5.0753 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: 3 -117982.8943 -117982.8916 -117982.9812 0.0013 -5.0763 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: 4 -117982.8943 -117982.8916 -117982.9765 0.0013 -5.0762 Dipole moment in unit cell = -0.0000 0.0000 -7.2883 D Electric field for dipole correction = 0.000000 -0.000000 0.002014 Ry/Bohr/e siesta: 5 -117982.8944 -117982.8921 -117982.9770 0.0011 -5.0756 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: 6 -117982.8942 -117982.8927 -117982.9775 0.0007 -5.0760 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: 7 -117982.8942 -117982.8929 -117982.9778 0.0005 -5.0760 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: 8 -117982.8943 -117982.8937 -117982.9786 0.0014 -5.0760 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: 9 -117982.8943 -117982.8939 -117982.9787 0.0007 -5.0762 Dipole moment in unit cell = -0.0000 0.0000 -7.2847 D Electric field for dipole correction = 0.000000 -0.000000 0.002014 Ry/Bohr/e siesta: 10 -117982.8943 -117982.8940 -117982.9788 0.0004 -5.0761 Dipole moment in unit cell = -0.0000 0.0000 -7.2839 D Electric field for dipole correction = 0.000000 -0.000000 0.002013 Ry/Bohr/e siesta: E_KS(eV) = -117982.8940 siesta: Atomic forces (eV/Ang): 1 0.044888 0.016628 -0.001401 2 0.005154 0.002751 -0.002098 3 -0.004574 -0.053683 -0.028013 4 -0.038577 -0.016021 -0.056039 5 0.000677 0.001330 0.007716 6 -0.020172 -0.005664 -0.011462 7 0.039491 -0.000626 -0.017118 8 0.001886 0.011629 0.019723 9 -0.014844 -0.024412 0.000021 10 -0.036031 -0.000526 0.014519 11 -0.001162 0.020336 0.003744 12 0.075081 0.028969 0.024078 13 0.026071 0.000550 0.032785 14 0.020544 0.012350 -0.003513 15 -0.009241 0.022973 -0.008621 16 -0.014935 -0.008942 -0.077712 17 0.000877 0.005635 -0.016390 18 0.009890 0.029120 -0.047871 19 -0.001614 -0.004672 0.027928 20 -0.004593 -0.014495 -0.024904 21 -0.009746 0.012659 0.008041 22 0.034299 -0.017835 -0.006523 23 -0.013530 -0.011226 0.037143 24 0.027555 -0.035629 0.030861 25 -0.039277 -0.004055 -0.008062 26 -0.007438 -0.003932 -0.011537 27 0.019861 -0.042049 0.017331 28 0.000199 -0.110335 0.013034 29 0.018538 -0.027424 0.006021 30 -0.007706 0.010014 -0.006447 31 -0.005926 -0.008754 -0.018399 32 0.032278 -0.015778 0.039085 33 -0.002133 -0.017216 -0.016346 34 -0.018049 -0.060434 0.017939 35 -0.009016 -0.011392 -0.013875 36 -0.041734 -0.068921 0.010615 37 -0.011865 0.182286 0.022134 38 0.028418 -0.021939 0.007106 39 -0.000772 -0.042349 -0.019531 40 -0.033746 -0.020564 -0.000217 41 0.000861 -0.007021 -0.017897 42 0.002459 0.016266 0.000313 43 -0.012205 -0.006937 -0.001408 44 0.007875 -0.008971 -0.021172 45 0.001215 -0.006260 -0.007261 46 0.014102 0.034081 -0.034724 47 -0.002432 -0.000983 -0.001048 48 -0.008350 -0.044021 0.009970 49 -0.028904 -0.090456 -0.781931 50 0.005644 0.032766 0.280867 51 -0.012163 0.123127 0.430720 52 -0.004488 0.027382 0.283079 53 0.039649 0.057396 0.409463 54 0.003405 -0.038057 0.265011 55 0.061746 0.133853 0.571018 56 0.011750 -0.061454 0.519560 57 -0.018145 0.171856 0.642795 58 0.162390 -0.002761 0.072786 59 -0.039212 0.099608 0.501353 60 -0.123615 -0.143447 0.699295 61 -0.022108 0.013674 0.093305 62 -0.092428 0.097163 0.140276 63 -0.017354 0.008633 0.157976 64 0.054691 0.069789 0.028909 65 0.045560 0.021517 0.104848 66 0.053924 0.041425 -0.078247 67 0.052888 -0.117135 -0.082435 68 0.014537 0.045931 -0.006032 69 0.045168 -0.118836 -0.150976 70 0.007733 0.095586 -0.063542 71 -0.120863 -0.123511 -0.237641 72 -0.019853 -0.014971 -0.005083 73 0.008504 0.010280 -0.050795 74 0.021872 -0.007457 0.005560 75 0.004000 0.008337 -0.056481 76 -0.004662 0.007595 -0.030951 77 -0.007544 0.007705 -0.055981 78 -0.009288 0.000424 -0.013305 79 -0.007715 0.020942 0.011744 80 -0.006029 -0.016706 0.004020 81 0.000731 0.024346 0.029258 82 -0.000733 -0.016114 0.012122 83 0.004931 0.017218 0.011062 84 0.007697 -0.007842 -0.008362 85 0.000355 0.020774 0.096959 86 0.003740 0.045193 0.073408 87 0.002421 0.030099 0.110986 88 0.004948 0.040127 0.090691 89 -0.004939 0.023774 0.108253 90 -0.011336 0.047016 0.106220 91 0.008188 -0.019801 -0.109074 92 0.002860 -0.011230 -0.102040 93 -0.006817 -0.023874 -0.117195 94 -0.007214 -0.014965 -0.101365 95 -0.002045 -0.018988 -0.106711 96 0.003974 -0.007108 -0.094163 97 -0.001014 0.024627 0.151767 98 -0.001099 0.019276 0.156233 99 -0.000290 0.026902 0.155929 100 -0.000335 0.019851 0.159522 101 0.001856 0.024199 0.152064 102 0.002930 0.017842 0.157369 103 0.003323 -0.016014 0.018909 104 0.003836 -0.018747 0.012467 105 -0.000982 -0.016630 0.013059 106 -0.001654 -0.019067 0.009060 107 -0.002221 -0.015126 0.016955 108 -0.001087 -0.018018 0.015715 109 0.000122 -0.172045 -0.166919 110 -0.000210 -0.168774 -0.170157 111 0.001512 -0.170479 -0.168083 112 0.001334 -0.167692 -0.171161 113 -0.002634 -0.170550 -0.168767 114 -0.001856 -0.167939 -0.172206 115 0.000188 0.067512 -0.204648 116 -0.001481 0.072206 -0.203552 117 -0.002071 0.066715 -0.201667 118 -0.001624 0.070585 -0.202795 119 0.001672 0.064939 -0.203666 120 0.001295 0.071338 -0.202121 121 -0.000174 0.067855 -0.342368 122 -0.000115 0.065995 -0.339228 123 0.000583 0.068984 -0.336297 124 0.000587 0.066753 -0.335718 125 -0.000466 0.067146 -0.349835 126 -0.000286 0.064807 -0.350342 127 -0.000062 -0.030004 -0.205510 128 0.000091 -0.030667 -0.207713 129 0.000119 -0.030762 -0.210418 130 -0.000020 -0.031043 -0.209954 131 -0.000057 -0.028866 -0.197160 132 -0.000140 -0.028925 -0.196135 133 0.010896 -0.012763 -0.031220 ---------------------------------------- Tot 0.118867 -0.193248 -1.048842 ---------------------------------------- Max 0.781931 Res 0.116477 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.182286 constrained Stress-tensor-Voigt (kbar): -18.45 -17.17 -8.68 -0.15 -0.42 -0.04 (Free)E + p*V (eV/cell) -117934.1255 Target enthalpy (eV/cell) -117982.9789 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 1.849 -0.027 1.633 1.894 1.671 -0.077 -0.140 -0.078 0.007 0.006 0.004 0.006 0.006 2 6.737 1.846 -0.025 1.648 1.880 1.648 -0.078 -0.134 -0.076 0.006 0.006 0.003 0.006 0.007 3 6.758 1.849 -0.029 1.651 1.912 1.633 -0.071 -0.133 -0.080 0.007 0.005 0.004 0.005 0.007 4 6.770 1.807 -0.020 1.715 1.806 1.726 -0.096 -0.098 -0.095 0.008 0.006 0.004 0.003 0.005 5 6.736 1.851 -0.027 1.656 1.893 1.623 -0.077 -0.136 -0.075 0.006 0.006 0.003 0.006 0.006 6 6.763 1.846 -0.029 1.657 1.878 1.670 -0.082 -0.127 -0.076 0.007 0.005 0.004 0.005 0.006 7 6.784 1.876 -0.047 1.700 1.800 1.728 -0.095 -0.109 -0.099 0.007 0.006 0.005 0.006 0.008 8 6.751 1.852 -0.029 1.667 1.895 1.633 -0.081 -0.138 -0.074 0.007 0.006 0.004 0.006 0.006 9 6.765 1.790 -0.011 1.718 1.832 1.688 -0.088 -0.099 -0.087 0.003 0.004 0.003 0.005 0.008 10 6.746 1.845 -0.025 1.678 1.882 1.627 -0.079 -0.136 -0.075 0.006 0.006 0.004 0.006 0.007 11 6.736 1.850 -0.026 1.656 1.899 1.621 -0.076 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 12 6.790 1.795 -0.013 1.683 1.848 1.718 -0.079 -0.101 -0.087 0.007 0.005 0.004 0.005 0.004 25 6.804 1.860 -0.043 1.760 1.748 1.750 -0.102 -0.107 -0.097 0.007 0.008 0.006 0.008 0.006 26 6.797 1.861 -0.042 1.744 1.751 1.757 -0.100 -0.107 -0.101 0.006 0.007 0.005 0.008 0.007 27 6.800 1.872 -0.048 1.723 1.807 1.729 -0.105 -0.116 -0.096 0.009 0.006 0.007 0.006 0.006 28 6.806 1.858 -0.041 1.749 1.759 1.757 -0.098 -0.109 -0.103 0.006 0.007 0.005 0.008 0.007 29 6.806 1.858 -0.041 1.752 1.760 1.750 -0.101 -0.109 -0.098 0.007 0.008 0.006 0.008 0.006 30 6.794 1.857 -0.039 1.743 1.757 1.748 -0.098 -0.108 -0.100 0.006 0.007 0.005 0.008 0.007 31 6.794 1.860 -0.040 1.750 1.748 1.749 -0.100 -0.107 -0.099 0.006 0.008 0.005 0.007 0.006 32 6.801 1.857 -0.040 1.751 1.764 1.741 -0.100 -0.108 -0.097 0.007 0.007 0.006 0.008 0.006 33 6.792 1.860 -0.041 1.747 1.755 1.740 -0.098 -0.107 -0.097 0.006 0.007 0.005 0.007 0.006 34 6.776 1.821 -0.025 1.773 1.712 1.760 -0.102 -0.086 -0.106 0.006 0.004 0.007 0.005 0.006 35 6.793 1.860 -0.041 1.746 1.755 1.743 -0.098 -0.107 -0.098 0.006 0.007 0.005 0.007 0.006 36 6.812 1.859 -0.045 1.742 1.816 1.729 -0.107 -0.113 -0.102 0.007 0.006 0.006 0.006 0.008 49 6.840 1.857 -0.046 1.780 1.759 1.774 -0.110 -0.102 -0.109 0.007 0.008 0.006 0.008 0.007 50 6.819 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.820 1.855 -0.042 1.767 1.751 1.768 -0.104 -0.103 -0.105 0.007 0.008 0.006 0.008 0.007 52 6.819 1.855 -0.042 1.768 1.753 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.818 1.854 -0.042 1.765 1.754 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 54 6.819 1.855 -0.042 1.768 1.752 1.763 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.812 1.856 -0.041 1.755 1.757 1.761 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.815 1.855 -0.041 1.757 1.763 1.759 -0.102 -0.109 -0.101 0.007 0.008 0.006 0.008 0.007 57 6.809 1.856 -0.041 1.757 1.754 1.759 -0.101 -0.107 -0.101 0.006 0.007 0.006 0.008 0.007 58 6.827 1.856 -0.043 1.769 1.758 1.770 -0.106 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.812 1.856 -0.041 1.757 1.758 1.759 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 60 6.811 1.855 -0.041 1.760 1.753 1.760 -0.102 -0.107 -0.101 0.007 0.008 0.006 0.008 0.007 73 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 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 1.765 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 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 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 -0.042 1.766 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 1.748 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 1.768 -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 1.748 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 1.766 1.749 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 1.749 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 1.773 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 1.736 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 11.150 0.357 0.223 1.966 1.978 1.968 1.979 1.960 0.009 0.007 0.009 0.007 0.009 0.229 0.227 0.222 14 11.137 0.318 0.249 1.960 1.971 1.962 1.972 1.956 0.010 0.009 0.011 0.010 0.010 0.227 0.240 0.233 15 11.162 0.414 0.226 1.967 1.982 1.968 1.989 1.964 0.011 0.006 0.004 0.003 0.009 0.234 0.181 0.205 16 11.133 0.324 0.244 1.956 1.979 1.965 1.974 1.967 0.010 0.007 0.010 0.008 0.010 0.216 0.230 0.232 17 11.136 0.332 0.240 1.963 1.976 1.967 1.979 1.959 0.010 0.008 0.010 0.007 0.010 0.224 0.228 0.223 18 11.113 0.306 0.256 1.952 1.978 1.963 1.975 1.960 0.011 0.008 0.010 0.008 0.011 0.220 0.229 0.227 19 11.135 0.327 0.245 1.952 1.974 1.960 1.973 1.957 0.011 0.009 0.011 0.009 0.011 0.230 0.234 0.231 20 11.132 0.318 0.245 1.971 1.976 1.972 1.977 1.953 0.009 0.007 0.010 0.007 0.010 0.224 0.231 0.222 21 11.138 0.330 0.242 1.947 1.974 1.966 1.973 1.964 0.010 0.009 0.011 0.008 0.011 0.233 0.235 0.224 22 11.144 0.105 0.401 1.975 1.976 1.980 1.975 1.977 0.006 0.007 0.005 0.005 0.006 0.252 0.242 0.233 23 11.140 0.334 0.239 1.950 1.974 1.966 1.974 1.963 0.010 0.009 0.011 0.008 0.011 0.231 0.234 0.225 24 11.157 0.430 0.214 1.970 1.986 1.970 1.981 1.968 0.009 0.003 0.002 0.006 0.011 0.213 0.169 0.223 37 11.189 0.277 0.292 1.978 1.979 1.969 1.976 1.973 0.004 0.004 0.006 0.005 0.006 0.236 0.243 0.243 38 11.180 0.364 0.221 1.973 1.978 1.972 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.233 0.224 0.229 39 11.181 0.344 0.238 1.976 1.978 1.973 1.977 1.976 0.005 0.005 0.008 0.006 0.006 0.224 0.223 0.242 40 11.181 0.365 0.220 1.972 1.978 1.972 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.233 0.225 0.230 41 11.186 0.357 0.227 1.976 1.977 1.974 1.978 1.973 0.006 0.006 0.007 0.005 0.006 0.232 0.227 0.235 42 11.178 0.365 0.219 1.974 1.979 1.973 1.979 1.974 0.006 0.005 0.008 0.005 0.007 0.231 0.223 0.230 43 11.194 0.372 0.220 1.974 1.978 1.974 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.232 0.224 0.237 44 11.186 0.376 0.213 1.975 1.979 1.974 1.979 1.971 0.007 0.005 0.008 0.006 0.007 0.231 0.227 0.229 45 11.189 0.376 0.216 1.974 1.978 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.232 0.222 0.233 46 11.180 0.369 0.221 1.977 1.978 1.972 1.976 1.973 0.006 0.006 0.009 0.007 0.006 0.234 0.219 0.227 47 11.204 0.387 0.211 1.973 1.980 1.974 1.978 1.976 0.006 0.005 0.008 0.006 0.006 0.225 0.229 0.239 48 11.168 0.332 0.243 1.977 1.978 1.972 1.979 1.975 0.006 0.006 0.007 0.006 0.005 0.238 0.224 0.222 61 11.172 0.333 0.236 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.229 0.233 62 11.157 0.319 0.242 1.976 1.979 1.973 1.980 1.975 0.005 0.005 0.007 0.005 0.006 0.228 0.225 0.233 63 11.166 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 0.232 64 11.173 0.331 0.238 1.976 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.230 0.234 65 11.171 0.332 0.236 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 66 11.174 0.328 0.240 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.232 0.234 67 11.173 0.342 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 0.228 68 11.171 0.342 0.230 1.976 1.980 1.973 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.230 69 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 70 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 0.230 0.228 0.230 71 11.178 0.338 0.235 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.006 0.005 0.006 0.233 0.232 0.229 72 11.172 0.343 0.230 1.976 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.232 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 0.233 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 0.321 0.244 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 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 0.231 91 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 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 1.975 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 0.201 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 2.134 0.473 0.034 0.173 0.279 0.154 0.122 0.061 0.141 0.153 0.128 0.113 0.143 0.159 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 45. Mean atomic displacement = 0.0062 * Maximum dynamic memory allocated = 1624 MB siesta: ============================== Begin CG move = 124 ============================== outcoor: Atomic coordinates (fractional): 0.48502621 0.42071032 0.37792018 1 1 O 0.48186709 0.91962764 0.37403309 1 2 O 0.98559629 0.15465610 0.38215663 1 3 O 0.99118317 0.64754131 0.37414931 1 4 O 0.65306412 0.16903503 0.37589558 1 5 O 0.64126612 0.67664743 0.38243772 1 6 O 0.82662195 0.42395766 0.38129451 1 7 O 0.82069816 0.91109106 0.37607417 1 8 O 0.14388342 0.43174387 0.37567663 1 9 O 0.14987843 0.91137623 0.37589356 1 10 O 0.31511676 0.17070328 0.37589922 1 11 O 0.30639258 0.66092696 0.37625087 1 12 O 0.65180152 0.33787518 0.36810468 2 13 Zn 0.65052582 0.83642535 0.36584485 2 14 Zn 0.99406471 0.31993963 0.38429165 2 15 Zn 0.98501386 0.82781621 0.36543440 2 16 Zn 0.31779813 0.33842120 0.36725444 2 17 Zn 0.31786540 0.82983274 0.36658630 2 18 Zn 0.48393566 0.08810285 0.36565628 2 19 Zn 0.48507640 0.58733274 0.36786664 2 20 Zn 0.15121613 0.07915344 0.36755171 2 21 Zn -0.06832459 0.49302634 0.34852469 2 22 Zn 0.81838941 0.07956142 0.36767684 2 23 Zn 0.80673906 0.59739145 0.38931094 2 24 Zn 0.64552112 0.33433044 0.32459155 1 25 O 0.65302325 0.83028404 0.32293713 1 26 O 0.97989286 0.34341965 0.32434095 1 27 O 0.98480190 0.83480383 0.32263231 1 28 O 0.31787878 0.33692963 0.32366154 1 29 O 0.31552114 0.83027310 0.32284879 1 30 O 0.48384632 0.08333178 0.32198362 1 31 O 0.48451987 0.58686317 0.32407135 1 32 O 0.14997630 0.08848431 0.32348506 1 33 O 0.14658597 0.58280026 0.32677970 1 34 O 0.81880515 0.08801700 0.32356426 1 35 O 0.82340185 0.57623503 0.31939491 1 36 O 0.80632192 0.40318028 0.30693896 2 37 Zn 0.81726472 0.92105949 0.30962138 2 38 Zn 0.15153422 0.41320777 0.30932583 2 39 Zn 0.15201841 0.92132732 0.30965631 2 40 Zn 0.48361534 0.42071540 0.30971519 2 41 Zn 0.48411425 0.91333940 0.30966753 2 42 Zn 0.65049181 0.16927513 0.30930289 2 43 Zn 0.65236841 0.66316249 0.30917430 2 44 Zn 0.31777998 0.17074302 0.30921872 2 45 Zn 0.31724294 0.66428629 0.30910328 2 46 Zn 0.98437542 0.17220514 0.30966201 2 47 Zn 0.98497117 0.67194385 0.30760789 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 0.15921325 0.58525249 0.36627786 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: 125 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = -0.0000 0.0000 -7.2734 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 -117982.9007 -117982.9219 -117983.0067 0.0442 -5.0733 Dipole moment in unit cell = -0.0000 0.0000 -6.7154 D Electric field for dipole correction = 0.000000 -0.000000 0.001856 Ry/Bohr/e siesta: 2 -117983.3029 -117982.8816 -117982.9664 0.7187 -5.0144 Dipole moment in unit cell = -0.0000 0.0000 -7.2408 D Electric field for dipole correction = 0.000000 -0.000000 0.002001 Ry/Bohr/e siesta: 3 -117982.9005 -117982.9207 -117982.9876 0.0401 -5.0761 Dipole moment in unit cell = -0.0000 0.0000 -7.2444 D Electric field for dipole correction = 0.000000 -0.000000 0.002002 Ry/Bohr/e siesta: 4 -117982.9005 -117982.9205 -117983.0050 0.0397 -5.0758 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: 5 -117982.8996 -117982.9148 -117982.9993 0.0312 -5.0700 Dipole moment in unit cell = -0.0000 0.0000 -7.3047 D Electric field for dipole correction = 0.000000 -0.000000 0.002019 Ry/Bohr/e siesta: 6 -117982.8985 -117982.9067 -117982.9910 0.0184 -5.0712 Dipole moment in unit cell = -0.0000 0.0000 -7.2869 D Electric field for dipole correction = 0.000000 -0.000000 0.002014 Ry/Bohr/e siesta: 7 -117982.8982 -117982.9035 -117982.9892 0.0185 -5.0737 Dipole moment in unit cell = -0.0000 0.0000 -7.3081 D Electric field for dipole correction = 0.000000 -0.000000 0.002020 Ry/Bohr/e siesta: 8 -117982.8988 -117982.8997 -117982.9859 0.0109 -5.0724 Dipole moment in unit cell = -0.0000 0.0000 -7.3087 D Electric field for dipole correction = 0.000000 -0.000000 0.002020 Ry/Bohr/e siesta: 9 -117982.8989 -117982.8997 -117982.9848 0.0092 -5.0724 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 -117982.8988 -117982.8982 -117982.9831 0.0039 -5.0761 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: 11 -117982.8989 -117982.8981 -117982.9830 0.0044 -5.0770 Dipole moment in unit cell = -0.0000 0.0000 -7.2824 D Electric field for dipole correction = 0.000000 -0.000000 0.002013 Ry/Bohr/e siesta: 12 -117982.8990 -117982.8979 -117982.9828 0.0022 -5.0761 Dipole moment in unit cell = -0.0000 0.0000 -7.2795 D Electric field for dipole correction = 0.000000 -0.000000 0.002012 Ry/Bohr/e siesta: 13 -117982.8988 -117982.8980 -117982.9827 0.0013 -5.0756 Dipole moment in unit cell = -0.0000 0.0000 -7.2797 D Electric field for dipole correction = 0.000000 -0.000000 0.002012 Ry/Bohr/e siesta: 14 -117982.8988 -117982.8981 -117982.9829 0.0017 -5.0749 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: 15 -117982.8988 -117982.8982 -117982.9830 0.0016 -5.0747 Dipole moment in unit cell = -0.0000 0.0000 -7.2779 D Electric field for dipole correction = 0.000000 -0.000000 0.002012 Ry/Bohr/e siesta: 16 -117982.8988 -117982.8982 -117982.9831 0.0006 -5.0744 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: 17 -117982.8988 -117982.8982 -117982.9830 0.0004 -5.0745 Dipole moment in unit cell = -0.0000 0.0000 -7.2762 D Electric field for dipole correction = 0.000000 -0.000000 0.002011 Ry/Bohr/e siesta: E_KS(eV) = -117982.8982 siesta: Atomic forces (eV/Ang): 1 0.009445 -0.027693 0.006834 2 0.023119 0.004102 -0.003704 3 -0.015995 0.011289 0.003818 4 0.005463 -0.008813 -0.023661 5 0.008714 0.006395 0.014396 6 0.066459 -0.028225 0.003687 7 -0.007969 -0.010095 -0.015860 8 0.022204 -0.018078 0.020284 9 -0.002273 0.004718 -0.004736 10 -0.015143 -0.004584 -0.001640 11 0.003344 -0.002124 -0.003330 12 -0.077049 -0.009163 -0.003766 13 -0.000753 -0.014392 -0.009534 14 -0.019144 -0.012586 0.000061 15 0.044219 -0.027802 0.000032 16 -0.016814 -0.017629 0.006939 17 0.023262 0.004464 -0.004728 18 -0.022857 0.008032 -0.081346 19 -0.017523 0.016236 0.003372 20 0.026814 0.011834 -0.006585 21 0.045568 -0.048831 -0.004360 22 -0.002185 -0.018487 0.042233 23 -0.008801 0.000324 -0.001755 24 -0.050863 0.052047 0.025007 25 0.032791 0.001634 -0.022122 26 0.010492 -0.023715 -0.010517 27 -0.010326 -0.022302 -0.013378 28 -0.017761 -0.054611 -0.037983 29 0.010994 -0.004405 -0.004938 30 -0.003893 -0.001563 -0.018946 31 -0.009996 -0.002976 0.010648 32 -0.000249 -0.006095 -0.009575 33 -0.004709 -0.029777 -0.008526 34 0.021533 -0.048756 -0.021845 35 -0.007741 -0.033170 -0.010892 36 -0.015086 0.071622 0.039471 37 -0.068489 -0.039541 0.013853 38 0.005242 0.008076 0.000392 39 -0.003445 -0.036684 0.009024 40 -0.022497 0.002506 -0.000722 41 -0.014702 0.002279 -0.008433 42 -0.004885 0.003422 -0.002122 43 0.013992 0.008256 0.004237 44 -0.004676 0.015513 -0.008102 45 -0.000084 -0.021066 0.000938 46 0.007019 -0.030537 0.033905 47 -0.016851 0.002618 0.001498 48 0.012759 0.074541 -0.026496 49 -0.026953 -0.095164 -0.774021 50 0.010566 0.029379 0.289132 51 -0.010706 0.124231 0.419996 52 -0.007822 0.023419 0.286414 53 0.035303 0.062630 0.406049 54 0.001737 -0.042109 0.256403 55 0.059552 0.132607 0.565597 56 0.010729 -0.063559 0.519680 57 -0.015202 0.172201 0.637716 58 0.159460 -0.012293 0.090854 59 -0.040626 0.102510 0.495243 60 -0.123229 -0.143468 0.689623 61 -0.023517 0.014286 0.096621 62 -0.092758 0.093124 0.130521 63 -0.015296 0.009238 0.157767 64 0.059425 0.065115 0.022357 65 0.044766 0.021143 0.105376 66 0.048782 0.041003 -0.083920 67 0.056063 -0.120346 -0.086984 68 0.014535 0.056046 -0.010238 69 0.037546 -0.122203 -0.151824 70 0.006641 0.094936 -0.060750 71 -0.115676 -0.126389 -0.233441 72 -0.018566 -0.010534 -0.004328 73 0.008707 0.010152 -0.051257 74 0.021361 -0.006911 0.005588 75 0.003459 0.008180 -0.056723 76 -0.005634 0.008129 -0.027926 77 -0.007244 0.007662 -0.055946 78 -0.007957 0.000488 -0.009685 79 -0.008055 0.021808 0.013298 80 -0.006195 -0.018175 0.005718 81 0.001778 0.025032 0.029650 82 -0.000372 -0.017280 0.012467 83 0.004349 0.017864 0.010973 84 0.007521 -0.008680 -0.007768 85 0.000097 0.020440 0.097049 86 0.002683 0.045848 0.072717 87 0.002430 0.029405 0.110704 88 0.005106 0.040726 0.088354 89 -0.004702 0.023538 0.108583 90 -0.010432 0.047439 0.105189 91 0.007720 -0.020668 -0.110217 92 0.002354 -0.010804 -0.102221 93 -0.006949 -0.023925 -0.117093 94 -0.007170 -0.014561 -0.101276 95 -0.001464 -0.019791 -0.107474 96 0.004419 -0.006666 -0.094270 97 -0.001038 0.024834 0.151928 98 -0.001097 0.019120 0.156799 99 -0.000199 0.027003 0.155904 100 -0.000119 0.019664 0.159795 101 0.001783 0.024285 0.152022 102 0.002734 0.017730 0.157588 103 0.003352 -0.016003 0.019015 104 0.003834 -0.018877 0.012421 105 -0.001132 -0.016502 0.013433 106 -0.001747 -0.019180 0.009221 107 -0.002112 -0.014995 0.017389 108 -0.001024 -0.018114 0.015796 109 0.000198 -0.172009 -0.166913 110 -0.000072 -0.168733 -0.170400 111 0.001428 -0.170477 -0.168058 112 0.001219 -0.167635 -0.171448 113 -0.002619 -0.170565 -0.168716 114 -0.001872 -0.167963 -0.172264 115 0.000068 0.067397 -0.204672 116 -0.001547 0.072293 -0.203537 117 -0.001968 0.066621 -0.201673 118 -0.001549 0.070655 -0.202787 119 0.001692 0.064821 -0.203797 120 0.001284 0.071477 -0.202243 121 -0.000196 0.067893 -0.342342 122 -0.000153 0.065981 -0.339175 123 0.000565 0.069001 -0.336302 124 0.000604 0.066749 -0.335670 125 -0.000436 0.067189 -0.349801 126 -0.000248 0.064791 -0.350297 127 -0.000062 -0.030006 -0.205546 128 0.000085 -0.030669 -0.207754 129 0.000115 -0.030770 -0.210460 130 -0.000018 -0.031052 -0.209995 131 -0.000053 -0.028866 -0.197197 132 -0.000135 -0.028928 -0.196178 133 0.077864 0.036510 0.051658 ---------------------------------------- Tot 0.068672 -0.146067 -0.990947 ---------------------------------------- Max 0.774021 Res 0.115564 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.081346 constrained Stress-tensor-Voigt (kbar): -18.32 -17.20 -8.72 -0.14 -0.46 -0.06 (Free)E + p*V (eV/cell) -117934.1936 Target enthalpy (eV/cell) -117982.9831 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 1.849 -0.027 1.632 1.893 1.671 -0.077 -0.140 -0.079 0.007 0.006 0.004 0.006 0.006 2 6.737 1.846 -0.025 1.647 1.880 1.648 -0.077 -0.134 -0.076 0.006 0.006 0.003 0.006 0.007 3 6.759 1.849 -0.029 1.652 1.913 1.632 -0.071 -0.134 -0.080 0.007 0.005 0.004 0.005 0.007 4 6.770 1.808 -0.021 1.715 1.805 1.725 -0.096 -0.097 -0.095 0.007 0.006 0.004 0.003 0.005 5 6.736 1.851 -0.027 1.655 1.894 1.624 -0.077 -0.136 -0.075 0.006 0.006 0.003 0.006 0.006 6 6.762 1.846 -0.029 1.655 1.878 1.670 -0.082 -0.127 -0.077 0.007 0.005 0.004 0.005 0.006 7 6.786 1.876 -0.047 1.701 1.800 1.729 -0.096 -0.109 -0.100 0.007 0.006 0.005 0.006 0.008 8 6.752 1.852 -0.029 1.667 1.895 1.632 -0.081 -0.138 -0.074 0.007 0.006 0.004 0.006 0.006 9 6.765 1.790 -0.011 1.717 1.833 1.688 -0.088 -0.099 -0.087 0.003 0.004 0.003 0.005 0.008 10 6.745 1.846 -0.025 1.678 1.881 1.626 -0.079 -0.136 -0.075 0.006 0.006 0.004 0.006 0.007 11 6.736 1.850 -0.026 1.655 1.898 1.621 -0.075 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 12 6.788 1.795 -0.013 1.682 1.848 1.715 -0.079 -0.101 -0.086 0.007 0.005 0.004 0.005 0.004 25 6.803 1.860 -0.042 1.759 1.747 1.750 -0.102 -0.107 -0.097 0.007 0.008 0.006 0.008 0.006 26 6.797 1.861 -0.042 1.744 1.752 1.756 -0.100 -0.107 -0.101 0.006 0.007 0.005 0.008 0.007 27 6.799 1.872 -0.047 1.723 1.806 1.729 -0.104 -0.116 -0.097 0.009 0.006 0.007 0.006 0.006 28 6.807 1.858 -0.041 1.749 1.759 1.758 -0.099 -0.108 -0.103 0.006 0.008 0.005 0.008 0.007 29 6.806 1.858 -0.041 1.752 1.759 1.751 -0.101 -0.109 -0.098 0.007 0.008 0.006 0.008 0.006 30 6.796 1.857 -0.039 1.743 1.758 1.749 -0.098 -0.108 -0.100 0.006 0.008 0.005 0.008 0.007 31 6.794 1.860 -0.040 1.749 1.749 1.749 -0.100 -0.107 -0.099 0.006 0.008 0.005 0.007 0.006 32 6.801 1.857 -0.040 1.751 1.763 1.742 -0.100 -0.108 -0.097 0.007 0.007 0.006 0.008 0.006 33 6.792 1.860 -0.041 1.747 1.755 1.740 -0.098 -0.107 -0.097 0.006 0.007 0.005 0.007 0.006 34 6.777 1.821 -0.025 1.774 1.713 1.760 -0.102 -0.086 -0.106 0.006 0.004 0.007 0.005 0.006 35 6.792 1.860 -0.040 1.745 1.755 1.743 -0.097 -0.107 -0.098 0.006 0.007 0.005 0.007 0.006 36 6.815 1.860 -0.046 1.742 1.818 1.730 -0.107 -0.113 -0.102 0.007 0.006 0.006 0.006 0.008 49 6.839 1.857 -0.046 1.780 1.759 1.774 -0.110 -0.102 -0.109 0.007 0.008 0.006 0.008 0.007 50 6.819 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.821 1.855 -0.042 1.767 1.751 1.768 -0.105 -0.103 -0.105 0.007 0.008 0.006 0.008 0.007 52 6.819 1.855 -0.042 1.768 1.753 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.818 1.855 -0.042 1.765 1.754 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 54 6.819 1.855 -0.042 1.768 1.753 1.763 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.812 1.856 -0.041 1.755 1.757 1.761 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.815 1.855 -0.041 1.757 1.763 1.759 -0.102 -0.109 -0.101 0.007 0.008 0.006 0.008 0.007 57 6.810 1.856 -0.041 1.757 1.754 1.759 -0.101 -0.107 -0.101 0.006 0.007 0.006 0.008 0.007 58 6.827 1.856 -0.043 1.769 1.758 1.770 -0.106 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.813 1.856 -0.041 1.757 1.758 1.760 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 60 6.812 1.855 -0.041 1.761 1.753 1.760 -0.102 -0.106 -0.101 0.007 0.008 0.006 0.008 0.007 73 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 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 1.765 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 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 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 -0.042 1.766 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 1.748 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 1.768 -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 1.748 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 1.766 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 -0.042 1.765 1.749 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 1.773 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 1.736 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 11.150 0.358 0.222 1.966 1.978 1.968 1.979 1.960 0.009 0.007 0.009 0.007 0.009 0.229 0.227 0.222 14 11.138 0.319 0.249 1.960 1.971 1.962 1.972 1.956 0.010 0.009 0.011 0.010 0.010 0.228 0.240 0.233 15 11.162 0.414 0.226 1.967 1.982 1.968 1.989 1.964 0.011 0.006 0.004 0.003 0.009 0.234 0.181 0.205 16 11.133 0.324 0.244 1.956 1.979 1.965 1.974 1.968 0.010 0.007 0.010 0.008 0.010 0.216 0.230 0.232 17 11.136 0.332 0.240 1.963 1.976 1.967 1.979 1.959 0.010 0.008 0.010 0.007 0.010 0.224 0.228 0.223 18 11.114 0.305 0.256 1.952 1.977 1.963 1.975 1.960 0.011 0.008 0.010 0.008 0.011 0.221 0.229 0.227 19 11.135 0.327 0.245 1.952 1.974 1.960 1.973 1.957 0.011 0.009 0.011 0.009 0.011 0.230 0.234 0.230 20 11.130 0.316 0.247 1.971 1.975 1.971 1.977 1.952 0.009 0.007 0.010 0.007 0.010 0.224 0.232 0.223 21 11.138 0.331 0.242 1.947 1.974 1.966 1.973 1.964 0.010 0.009 0.011 0.008 0.011 0.233 0.235 0.224 22 11.142 0.102 0.402 1.975 1.976 1.980 1.975 1.977 0.006 0.007 0.005 0.005 0.006 0.252 0.242 0.233 23 11.139 0.334 0.240 1.950 1.974 1.966 1.974 1.963 0.010 0.009 0.011 0.008 0.011 0.230 0.234 0.225 24 11.156 0.431 0.214 1.970 1.986 1.970 1.981 1.968 0.009 0.003 0.002 0.006 0.011 0.213 0.168 0.223 37 11.190 0.277 0.291 1.978 1.979 1.969 1.976 1.973 0.004 0.004 0.006 0.005 0.006 0.237 0.243 0.243 38 11.181 0.367 0.220 1.973 1.978 1.972 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.233 0.224 0.229 39 11.180 0.344 0.239 1.976 1.978 1.972 1.977 1.976 0.005 0.005 0.008 0.006 0.006 0.224 0.223 0.242 40 11.182 0.366 0.219 1.972 1.978 1.972 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.233 0.225 0.229 41 11.186 0.357 0.227 1.976 1.977 1.974 1.978 1.973 0.006 0.006 0.007 0.005 0.006 0.232 0.227 0.235 42 11.177 0.364 0.220 1.974 1.979 1.972 1.979 1.974 0.006 0.005 0.008 0.005 0.007 0.231 0.223 0.230 43 11.194 0.372 0.219 1.974 1.978 1.974 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.232 0.224 0.237 44 11.186 0.376 0.213 1.975 1.979 1.974 1.979 1.971 0.007 0.005 0.008 0.005 0.007 0.231 0.227 0.229 45 11.188 0.375 0.216 1.974 1.978 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.232 0.222 0.233 46 11.181 0.370 0.220 1.978 1.978 1.972 1.976 1.973 0.006 0.006 0.009 0.007 0.006 0.234 0.219 0.227 47 11.204 0.387 0.211 1.973 1.980 1.974 1.978 1.976 0.006 0.005 0.008 0.006 0.006 0.225 0.229 0.239 48 11.168 0.331 0.243 1.977 1.978 1.972 1.979 1.975 0.006 0.006 0.007 0.006 0.005 0.238 0.224 0.222 61 11.172 0.333 0.236 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.229 0.233 62 11.157 0.319 0.242 1.976 1.979 1.973 1.980 1.975 0.005 0.005 0.007 0.005 0.005 0.228 0.225 0.233 63 11.166 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 0.232 64 11.173 0.330 0.238 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.230 0.234 65 11.171 0.332 0.236 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 66 11.174 0.328 0.240 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.232 0.233 67 11.173 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.228 68 11.171 0.342 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 69 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 70 11.171 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 0.228 0.230 71 11.178 0.338 0.235 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.006 0.005 0.006 0.233 0.232 0.229 72 11.172 0.343 0.230 1.976 1.980 1.973 1.979 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 0.233 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 0.321 0.244 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 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 0.231 91 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 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 1.975 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 0.201 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 2.138 0.477 0.034 0.174 0.279 0.154 0.122 0.061 0.142 0.153 0.128 0.113 0.143 0.158 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1628 MB siesta: ============================== Begin CG move = 125 ============================== outcoor: Atomic coordinates (fractional): 0.48497989 0.42067780 0.37792081 1 1 O 0.48187460 0.91963365 0.37403291 1 2 O 0.98560847 0.15469428 0.38216656 1 3 O 0.99127427 0.64760344 0.37418708 1 4 O 0.65308944 0.16903710 0.37589593 1 5 O 0.64130873 0.67665055 0.38243900 1 6 O 0.82655566 0.42395398 0.38128278 1 7 O 0.82069973 0.91107050 0.37607477 1 8 O 0.14388780 0.43176572 0.37567555 1 9 O 0.14990852 0.91137717 0.37589320 1 10 O 0.31513140 0.17067865 0.37589524 1 11 O 0.30631916 0.66091180 0.37625706 1 12 O 0.65176048 0.33786679 0.36808845 2 13 Zn 0.65050122 0.83641739 0.36584627 2 14 Zn 0.99410208 0.31994677 0.38429289 2 15 Zn 0.98502637 0.82780932 0.36545882 2 16 Zn 0.31779697 0.33840784 0.36725875 2 17 Zn 0.31785696 0.82981081 0.36660721 2 18 Zn 0.48394618 0.08811617 0.36565051 2 19 Zn 0.48508930 0.58734423 0.36787580 2 20 Zn 0.15125080 0.07912860 0.36755057 2 21 Zn -0.06838404 0.49306526 0.34852690 2 22 Zn 0.81841616 0.07956463 0.36766826 2 23 Zn 0.80672579 0.59744074 0.38929406 2 24 Zn 0.64560900 0.33435458 0.32458668 1 25 O 0.65303327 0.83027691 0.32294155 1 26 O 0.97984518 0.34346703 0.32433065 1 27 O 0.98479129 0.83501216 0.32262920 1 28 O 0.31785842 0.33696233 0.32365822 1 29 O 0.31553334 0.83024420 0.32285287 1 30 O 0.48385932 0.08334914 0.32199070 1 31 O 0.48451239 0.58686196 0.32406288 1 32 O 0.14997406 0.08849976 0.32349059 1 33 O 0.14659638 0.58289419 0.32678372 1 34 O 0.81880449 0.08802242 0.32356681 1 35 O 0.82352631 0.57642303 0.31939687 1 36 O 0.80632322 0.40308867 0.30693213 2 37 Zn 0.81721029 0.92109629 0.30961796 2 38 Zn 0.15151362 0.41325995 0.30933450 2 39 Zn 0.15207691 0.92135775 0.30965552 2 40 Zn 0.48360914 0.42071464 0.30971710 2 41 Zn 0.48410086 0.91332168 0.30966992 2 42 Zn 0.65051529 0.16929324 0.30930325 2 43 Zn 0.65237268 0.66317680 0.30917798 2 44 Zn 0.31777832 0.17074296 0.30922200 2 45 Zn 0.31721284 0.66421683 0.30911970 2 46 Zn 0.98436920 0.17221290 0.30966372 2 47 Zn 0.98502419 0.67214268 0.30760227 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 0.15920443 0.58527793 0.36629961 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: 126 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = -0.0000 0.0000 -7.2770 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 -117982.8990 -117982.8942 -117982.9791 0.0139 -5.0752 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: 2 -117982.9193 -117982.8968 -117982.9817 0.2829 -5.0548 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: 3 -117982.8990 -117982.8944 -117982.9811 0.0133 -5.0749 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: 4 -117982.8989 -117982.8945 -117982.9794 0.0129 -5.0749 Dipole moment in unit cell = -0.0000 0.0000 -7.2737 D Electric field for dipole correction = 0.000000 -0.000000 0.002010 Ry/Bohr/e siesta: 5 -117982.8990 -117982.8958 -117982.9807 0.0094 -5.0758 Dipole moment in unit cell = -0.0000 0.0000 -7.2787 D Electric field for dipole correction = 0.000000 -0.000000 0.002012 Ry/Bohr/e siesta: 6 -117982.8991 -117982.8972 -117982.9821 0.0047 -5.0751 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: 7 -117982.8991 -117982.8977 -117982.9824 0.0031 -5.0750 Dipole moment in unit cell = -0.0000 0.0000 -7.2748 D Electric field for dipole correction = 0.000000 -0.000000 0.002011 Ry/Bohr/e siesta: 8 -117982.8990 -117982.8983 -117982.9830 0.0015 -5.0752 Dipole moment in unit cell = -0.0000 0.0000 -7.2766 D Electric field for dipole correction = 0.000000 -0.000000 0.002011 Ry/Bohr/e siesta: 9 -117982.8989 -117982.8987 -117982.9834 0.0006 -5.0747 Dipole moment in unit cell = -0.0000 0.0000 -7.2775 D Electric field for dipole correction = 0.000000 -0.000000 0.002012 Ry/Bohr/e siesta: 10 -117982.8989 -117982.8987 -117982.9836 0.0005 -5.0746 Dipole moment in unit cell = -0.0000 0.0000 -7.2769 D Electric field for dipole correction = 0.000000 -0.000000 0.002011 Ry/Bohr/e siesta: E_KS(eV) = -117982.8988 siesta: Atomic forces (eV/Ang): 1 0.014243 -0.020776 0.006115 2 0.020183 0.004475 -0.003997 3 -0.014943 0.002643 -0.000066 4 0.000846 -0.009294 -0.029174 5 0.007813 0.005825 0.013897 6 0.053989 -0.025473 0.002230 7 -0.002046 -0.009548 -0.016835 8 0.018899 -0.013994 0.020160 9 -0.003925 -0.000600 -0.004462 10 -0.017362 -0.003763 -0.000063 11 0.002635 0.000963 -0.002386 12 -0.053455 -0.002553 -0.000306 13 0.002347 -0.012088 -0.003258 14 -0.013450 -0.008834 -0.000516 15 0.037689 -0.021074 -0.001787 16 -0.017071 -0.017036 -0.005890 17 0.020216 0.004175 -0.006178 18 -0.017250 0.010016 -0.073954 19 -0.014671 0.013302 0.007096 20 0.021880 0.008557 -0.009365 21 0.037277 -0.041714 -0.002262 22 0.000124 -0.022185 0.029989 23 -0.012440 -0.004558 0.002738 24 -0.039307 0.035682 0.022666 25 0.024243 0.001105 -0.020154 26 0.007608 -0.021137 -0.010095 27 -0.006668 -0.024563 -0.010273 28 -0.015507 -0.058935 -0.031302 29 0.011822 -0.007979 -0.004497 30 -0.003956 -0.000114 -0.016535 31 -0.009504 -0.003702 0.006585 32 0.003930 -0.007002 -0.003447 33 -0.004751 -0.028285 -0.009182 34 0.016693 -0.051259 -0.016889 35 -0.007404 -0.030395 -0.010622 36 -0.016027 0.051850 0.034339 37 -0.063844 -0.003964 0.015246 38 0.011364 0.000800 0.001897 39 -0.003320 -0.036675 0.006193 40 -0.027284 0.002522 -0.002223 41 -0.012805 0.000902 -0.008882 42 -0.004322 0.005331 -0.002006 43 0.009877 0.006090 0.002983 44 -0.003165 0.010805 -0.009358 45 0.000149 -0.018770 -0.000273 46 0.010033 -0.020554 0.026132 47 -0.014352 0.002752 0.001437 48 0.005985 0.047378 -0.019838 49 -0.026903 -0.094484 -0.774836 50 0.010228 0.030111 0.287571 51 -0.011019 0.123692 0.421534 52 -0.007605 0.024470 0.285417 53 0.035962 0.061801 0.406785 54 0.001908 -0.041492 0.257484 55 0.059316 0.132886 0.566251 56 0.010664 -0.063304 0.519730 57 -0.015405 0.172213 0.638264 58 0.159294 -0.012472 0.088176 59 -0.040088 0.102377 0.496127 60 -0.122701 -0.143281 0.690199 61 -0.023276 0.014216 0.096236 62 -0.092679 0.094022 0.131957 63 -0.015578 0.009017 0.157947 64 0.058469 0.065869 0.023290 65 0.044830 0.021127 0.105469 66 0.049786 0.041337 -0.082782 67 0.055410 -0.119689 -0.086340 68 0.014347 0.054052 -0.009288 69 0.038813 -0.121691 -0.151754 70 0.006900 0.095252 -0.061271 71 -0.116459 -0.125974 -0.234150 72 -0.018685 -0.011318 -0.004347 73 0.008549 0.010128 -0.051262 74 0.021434 -0.007066 0.005486 75 0.003548 0.008244 -0.056545 76 -0.005449 0.008034 -0.028551 77 -0.007175 0.007653 -0.055980 78 -0.008190 0.000496 -0.010453 79 -0.007887 0.021552 0.012996 80 -0.006124 -0.017820 0.005458 81 0.001614 0.024838 0.029499 82 -0.000379 -0.016997 0.012261 83 0.004303 0.017676 0.010992 84 0.007433 -0.008406 -0.007917 85 0.000147 0.020468 0.097078 86 0.002815 0.045685 0.072943 87 0.002396 0.029528 0.110694 88 0.005077 0.040638 0.088741 89 -0.004722 0.023588 0.108475 90 -0.010539 0.047375 0.105413 91 0.007804 -0.020477 -0.109990 92 0.002427 -0.010919 -0.102163 93 -0.006935 -0.023845 -0.117083 94 -0.007150 -0.014696 -0.101221 95 -0.001560 -0.019595 -0.107346 96 0.004329 -0.006778 -0.094300 97 -0.000995 0.024766 0.151897 98 -0.001104 0.019169 0.156662 99 -0.000231 0.026977 0.155899 100 -0.000132 0.019723 0.159717 101 0.001785 0.024233 0.152035 102 0.002765 0.017752 0.157510 103 0.003343 -0.016020 0.018966 104 0.003812 -0.018823 0.012416 105 -0.001102 -0.016552 0.013341 106 -0.001729 -0.019127 0.009159 107 -0.002122 -0.015045 0.017288 108 -0.001021 -0.018075 0.015772 109 0.000191 -0.172008 -0.166897 110 -0.000096 -0.168718 -0.170312 111 0.001445 -0.170465 -0.168034 112 0.001232 -0.167623 -0.171344 113 -0.002627 -0.170550 -0.168711 114 -0.001865 -0.167946 -0.172192 115 0.000083 0.067405 -0.204641 116 -0.001532 0.072264 -0.203524 117 -0.001980 0.066626 -0.201648 118 -0.001564 0.070631 -0.202771 119 0.001689 0.064825 -0.203742 120 0.001289 0.071442 -0.202200 121 -0.000189 0.067882 -0.342368 122 -0.000139 0.065971 -0.339209 123 0.000568 0.068991 -0.336329 124 0.000592 0.066738 -0.335707 125 -0.000440 0.067173 -0.349841 126 -0.000266 0.064780 -0.350324 127 -0.000062 -0.029995 -0.205496 128 0.000084 -0.030665 -0.207706 129 0.000117 -0.030760 -0.210410 130 -0.000018 -0.031047 -0.209946 131 -0.000054 -0.028856 -0.197148 132 -0.000135 -0.028925 -0.196130 133 0.069104 0.028399 0.039653 ---------------------------------------- Tot 0.071006 -0.169067 -1.007790 ---------------------------------------- Max 0.774836 Res 0.115317 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.073954 constrained Stress-tensor-Voigt (kbar): -18.34 -17.19 -8.71 -0.14 -0.46 -0.06 (Free)E + p*V (eV/cell) -117934.1926 Target enthalpy (eV/cell) -117982.9836 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 1.849 -0.027 1.632 1.894 1.671 -0.077 -0.140 -0.079 0.007 0.006 0.004 0.006 0.006 2 6.737 1.846 -0.025 1.648 1.880 1.648 -0.078 -0.134 -0.076 0.006 0.006 0.003 0.006 0.007 3 6.759 1.849 -0.029 1.651 1.913 1.632 -0.071 -0.134 -0.080 0.007 0.005 0.004 0.005 0.007 4 6.770 1.808 -0.021 1.715 1.805 1.725 -0.096 -0.097 -0.095 0.007 0.006 0.004 0.003 0.005 5 6.736 1.851 -0.027 1.655 1.894 1.624 -0.077 -0.136 -0.075 0.006 0.006 0.003 0.006 0.006 6 6.762 1.846 -0.029 1.656 1.878 1.670 -0.082 -0.127 -0.077 0.007 0.005 0.004 0.005 0.006 7 6.785 1.876 -0.047 1.701 1.800 1.728 -0.096 -0.109 -0.100 0.007 0.006 0.005 0.006 0.008 8 6.752 1.852 -0.029 1.667 1.895 1.632 -0.081 -0.138 -0.074 0.007 0.006 0.004 0.006 0.006 9 6.765 1.790 -0.011 1.717 1.833 1.688 -0.088 -0.099 -0.087 0.003 0.004 0.003 0.005 0.008 10 6.745 1.846 -0.025 1.678 1.882 1.626 -0.079 -0.136 -0.075 0.006 0.006 0.004 0.006 0.007 11 6.736 1.850 -0.026 1.655 1.898 1.621 -0.075 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 12 6.788 1.795 -0.013 1.682 1.848 1.716 -0.079 -0.101 -0.086 0.007 0.005 0.004 0.005 0.004 25 6.803 1.860 -0.042 1.759 1.747 1.750 -0.102 -0.107 -0.097 0.007 0.008 0.006 0.008 0.006 26 6.797 1.861 -0.042 1.744 1.752 1.756 -0.100 -0.107 -0.101 0.006 0.007 0.005 0.008 0.007 27 6.799 1.872 -0.047 1.723 1.806 1.729 -0.104 -0.116 -0.097 0.009 0.006 0.007 0.006 0.006 28 6.807 1.858 -0.041 1.749 1.759 1.758 -0.098 -0.108 -0.103 0.006 0.008 0.005 0.008 0.007 29 6.806 1.858 -0.041 1.752 1.759 1.751 -0.101 -0.109 -0.098 0.007 0.008 0.006 0.008 0.006 30 6.795 1.857 -0.039 1.743 1.758 1.749 -0.098 -0.108 -0.100 0.006 0.008 0.005 0.008 0.007 31 6.794 1.860 -0.040 1.749 1.749 1.749 -0.100 -0.107 -0.099 0.006 0.008 0.005 0.007 0.006 32 6.801 1.857 -0.040 1.751 1.764 1.742 -0.100 -0.108 -0.097 0.007 0.007 0.006 0.008 0.006 33 6.792 1.860 -0.041 1.747 1.755 1.740 -0.098 -0.107 -0.097 0.006 0.007 0.005 0.007 0.006 34 6.777 1.821 -0.025 1.773 1.713 1.760 -0.102 -0.086 -0.106 0.006 0.004 0.007 0.005 0.006 35 6.792 1.860 -0.040 1.745 1.755 1.743 -0.097 -0.107 -0.098 0.006 0.007 0.005 0.007 0.006 36 6.814 1.860 -0.046 1.742 1.818 1.730 -0.107 -0.113 -0.102 0.007 0.006 0.006 0.006 0.008 49 6.839 1.857 -0.046 1.780 1.759 1.774 -0.110 -0.102 -0.109 0.007 0.008 0.006 0.008 0.007 50 6.819 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.821 1.855 -0.042 1.767 1.751 1.768 -0.105 -0.103 -0.105 0.007 0.008 0.006 0.008 0.007 52 6.819 1.855 -0.042 1.768 1.753 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.818 1.855 -0.042 1.765 1.754 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 54 6.819 1.855 -0.042 1.768 1.753 1.763 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.812 1.856 -0.041 1.755 1.757 1.761 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.815 1.855 -0.041 1.757 1.763 1.759 -0.102 -0.109 -0.101 0.007 0.008 0.006 0.008 0.007 57 6.810 1.856 -0.041 1.757 1.754 1.759 -0.101 -0.107 -0.101 0.006 0.007 0.006 0.008 0.007 58 6.827 1.856 -0.043 1.769 1.758 1.770 -0.106 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.813 1.856 -0.041 1.757 1.758 1.760 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 60 6.812 1.855 -0.041 1.761 1.753 1.760 -0.102 -0.107 -0.101 0.007 0.008 0.006 0.008 0.007 73 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 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 1.765 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 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 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 -0.042 1.766 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 1.748 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 1.768 -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 1.748 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 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.816 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 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 1.736 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 11.150 0.358 0.223 1.966 1.978 1.968 1.979 1.960 0.009 0.007 0.009 0.007 0.009 0.229 0.227 0.222 14 11.138 0.319 0.249 1.960 1.971 1.962 1.972 1.956 0.010 0.009 0.011 0.010 0.010 0.227 0.240 0.233 15 11.162 0.414 0.226 1.967 1.982 1.968 1.989 1.964 0.011 0.006 0.004 0.003 0.009 0.234 0.181 0.205 16 11.133 0.324 0.244 1.956 1.979 1.965 1.974 1.968 0.010 0.007 0.010 0.008 0.010 0.216 0.230 0.232 17 11.136 0.332 0.240 1.963 1.976 1.967 1.979 1.959 0.010 0.008 0.010 0.007 0.010 0.224 0.228 0.223 18 11.114 0.305 0.256 1.952 1.977 1.963 1.975 1.960 0.011 0.008 0.010 0.008 0.011 0.221 0.229 0.227 19 11.135 0.327 0.245 1.952 1.974 1.960 1.973 1.957 0.011 0.009 0.011 0.009 0.011 0.230 0.234 0.230 20 11.131 0.316 0.247 1.971 1.975 1.972 1.977 1.952 0.009 0.007 0.010 0.007 0.010 0.224 0.232 0.223 21 11.138 0.331 0.242 1.947 1.974 1.966 1.973 1.964 0.010 0.009 0.011 0.008 0.011 0.233 0.235 0.224 22 11.143 0.103 0.401 1.975 1.976 1.980 1.975 1.977 0.006 0.007 0.005 0.005 0.006 0.252 0.242 0.233 23 11.140 0.334 0.240 1.950 1.974 1.966 1.974 1.963 0.010 0.009 0.011 0.008 0.011 0.231 0.234 0.225 24 11.156 0.431 0.214 1.970 1.986 1.970 1.981 1.968 0.009 0.003 0.002 0.006 0.011 0.213 0.169 0.223 37 11.190 0.277 0.292 1.978 1.979 1.969 1.976 1.973 0.004 0.004 0.006 0.005 0.006 0.236 0.243 0.243 38 11.181 0.366 0.220 1.973 1.978 1.972 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.233 0.224 0.229 39 11.180 0.344 0.239 1.976 1.978 1.972 1.977 1.976 0.005 0.006 0.008 0.006 0.006 0.224 0.223 0.242 40 11.182 0.366 0.220 1.972 1.978 1.972 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.233 0.225 0.229 41 11.186 0.357 0.227 1.976 1.977 1.974 1.978 1.973 0.006 0.006 0.007 0.005 0.006 0.232 0.227 0.235 42 11.177 0.364 0.220 1.974 1.979 1.972 1.979 1.974 0.006 0.005 0.008 0.005 0.007 0.231 0.223 0.230 43 11.194 0.372 0.219 1.974 1.978 1.974 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.232 0.224 0.237 44 11.186 0.376 0.213 1.975 1.979 1.974 1.979 1.971 0.007 0.005 0.008 0.006 0.007 0.231 0.227 0.229 45 11.188 0.375 0.216 1.974 1.978 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.232 0.222 0.233 46 11.181 0.370 0.220 1.978 1.978 1.972 1.976 1.973 0.006 0.006 0.009 0.007 0.006 0.234 0.219 0.227 47 11.204 0.387 0.211 1.973 1.980 1.974 1.978 1.976 0.006 0.005 0.008 0.006 0.006 0.225 0.229 0.239 48 11.168 0.331 0.243 1.977 1.978 1.972 1.979 1.975 0.006 0.006 0.007 0.006 0.005 0.238 0.224 0.222 61 11.172 0.333 0.236 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.229 0.233 62 11.157 0.319 0.242 1.976 1.979 1.973 1.980 1.975 0.005 0.005 0.007 0.005 0.005 0.228 0.225 0.233 63 11.166 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 0.232 64 11.173 0.330 0.238 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.230 0.234 65 11.171 0.332 0.236 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 66 11.174 0.328 0.240 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.232 0.233 67 11.173 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.228 68 11.171 0.342 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 69 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 70 11.171 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 0.228 0.230 71 11.178 0.338 0.235 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.006 0.005 0.006 0.233 0.232 0.229 72 11.172 0.343 0.230 1.976 1.980 1.973 1.979 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 0.233 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 0.321 0.244 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 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 0.231 91 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 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 1.975 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 0.201 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 2.137 0.476 0.034 0.174 0.279 0.154 0.122 0.061 0.142 0.153 0.128 0.113 0.143 0.158 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 46. Mean atomic displacement = 0.0052 * Maximum dynamic memory allocated = 1628 MB siesta: ============================== Begin CG move = 126 ============================== outcoor: Atomic coordinates (fractional): 0.48527189 0.42060423 0.37793108 1 1 O 0.48205109 0.91965273 0.37402547 1 2 O 0.98542027 0.15459321 0.38213422 1 3 O 0.99098716 0.64732182 0.37400595 1 4 O 0.65308505 0.16908058 0.37592272 1 5 O 0.64170780 0.67642089 0.38243933 1 6 O 0.82675031 0.42388364 0.38128699 1 7 O 0.82088273 0.91101659 0.37611333 1 8 O 0.14383452 0.43168969 0.37567008 1 9 O 0.14963814 0.91134168 0.37589422 1 10 O 0.31511013 0.17076683 0.37590335 1 11 O 0.30602533 0.66093897 0.37623638 1 12 O 0.65191699 0.33778982 0.36813457 2 13 Zn 0.65044715 0.83636707 0.36584065 2 14 Zn 0.99435592 0.31974199 0.38428527 2 15 Zn 0.98481589 0.82768486 0.36536779 2 16 Zn 0.31800193 0.33848716 0.36723237 2 17 Zn 0.31771267 0.82996828 0.36639080 2 18 Zn 0.48376604 0.08818762 0.36568350 2 19 Zn 0.48526519 0.58738070 0.36782727 2 20 Zn 0.15150932 0.07884964 0.36754971 2 21 Zn -0.06818997 0.49274782 0.34858000 2 22 Zn 0.81820557 0.07951494 0.36770161 2 23 Zn 0.80637768 0.59758839 0.38939436 2 24 Zn 0.64556520 0.33428579 0.32456199 1 25 O 0.65307650 0.83011786 0.32290692 1 26 O 0.97993348 0.34310164 0.32434341 1 27 O 0.98467139 0.83382845 0.32257639 1 28 O 0.31804212 0.33678748 0.32365996 1 29 O 0.31545440 0.83033696 0.32280642 1 30 O 0.48372255 0.08326092 0.32198095 1 31 O 0.48457578 0.58680552 0.32408344 1 32 O 0.14993403 0.08820586 0.32345420 1 33 O 0.14672873 0.58214774 0.32673675 1 34 O 0.81873296 0.08774287 0.32353720 1 35 O 0.82296308 0.57626005 0.31945952 1 36 O 0.80568364 0.40335169 0.30698492 2 37 Zn 0.81749995 0.92098382 0.30963288 2 38 Zn 0.15154740 0.41277461 0.30931881 2 39 Zn 0.15161562 0.92128079 0.30965362 2 40 Zn 0.48350183 0.42072486 0.30969306 2 41 Zn 0.48410130 0.91342511 0.30965815 2 42 Zn 0.65053742 0.16928699 0.30930806 2 43 Zn 0.65232734 0.66322351 0.30914724 2 44 Zn 0.31778521 0.17058140 0.30921080 2 45 Zn 0.31741031 0.66426499 0.30911893 2 46 Zn 0.98424653 0.17221145 0.30966108 2 47 Zn 0.98491179 0.67190604 0.30758064 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 0.15992073 0.58544017 0.36630874 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: 127 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = -0.0000 0.0000 -7.1717 D Electric field for dipole correction = 0.000000 -0.000000 0.001982 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117982.9015 -117982.8940 -117982.9789 0.0220 -5.0869 Dipole moment in unit cell = -0.0000 0.0000 -11.6231 D Electric field for dipole correction = 0.000000 -0.000000 0.003213 Ry/Bohr/e siesta: 2 -117984.0539 -117982.7431 -117982.8310 1.2808 -4.2236 Dipole moment in unit cell = -0.0000 0.0000 -7.3013 D Electric field for dipole correction = 0.000000 -0.000000 0.002018 Ry/Bohr/e siesta: 3 -117982.9009 -117982.8927 -117982.9455 0.0214 -5.0737 Dipole moment in unit cell = -0.0000 0.0000 -7.3278 D Electric field for dipole correction = 0.000000 -0.000000 0.002025 Ry/Bohr/e siesta: 4 -117982.9013 -117982.8924 -117982.9770 0.0210 -5.0707 Dipole moment in unit cell = -0.0000 0.0000 -7.3048 D Electric field for dipole correction = 0.000000 -0.000000 0.002019 Ry/Bohr/e siesta: 5 -117982.9007 -117982.8929 -117982.9769 0.0198 -5.0729 Dipole moment in unit cell = -0.0000 0.0000 -7.2601 D Electric field for dipole correction = 0.000000 -0.000000 0.002007 Ry/Bohr/e siesta: 6 -117982.9000 -117982.8939 -117982.9783 0.0182 -5.0775 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: 7 -117982.8997 -117982.8958 -117982.9811 0.0094 -5.0756 Dipole moment in unit cell = -0.0000 0.0000 -7.2289 D Electric field for dipole correction = 0.000000 -0.000000 0.001998 Ry/Bohr/e siesta: 8 -117982.8993 -117982.8973 -117982.9825 0.0112 -5.0823 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: 9 -117982.8999 -117982.8972 -117982.9839 0.0054 -5.0781 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: 10 -117982.9000 -117982.8974 -117982.9826 0.0058 -5.0773 Dipole moment in unit cell = -0.0000 0.0000 -7.2893 D Electric field for dipole correction = 0.000000 -0.000000 0.002015 Ry/Bohr/e siesta: 11 -117982.9001 -117982.8980 -117982.9830 0.0033 -5.0765 Dipole moment in unit cell = -0.0000 0.0000 -7.2977 D Electric field for dipole correction = 0.000000 -0.000000 0.002017 Ry/Bohr/e siesta: 12 -117982.9000 -117982.8981 -117982.9828 0.0015 -5.0755 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: 13 -117982.8999 -117982.8983 -117982.9828 0.0012 -5.0761 Dipole moment in unit cell = -0.0000 0.0000 -7.2839 D Electric field for dipole correction = 0.000000 -0.000000 0.002013 Ry/Bohr/e siesta: 14 -117982.8996 -117982.8986 -117982.9833 0.0011 -5.0767 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 -117982.8996 -117982.8988 -117982.9838 0.0012 -5.0763 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: 16 -117982.8996 -117982.8989 -117982.9839 0.0005 -5.0764 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: 17 -117982.8995 -117982.8989 -117982.9839 0.0004 -5.0764 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: E_KS(eV) = -117982.8991 siesta: Atomic forces (eV/Ang): 1 -0.011455 0.009848 0.002101 2 -0.024831 -0.009197 -0.010130 3 0.026205 -0.020792 -0.007377 4 0.037251 -0.015795 0.018321 5 -0.006214 -0.011733 0.008676 6 -0.063918 0.041526 -0.023072 7 -0.022087 -0.000747 0.006776 8 -0.020595 -0.014304 0.004605 9 0.030754 0.032247 -0.009079 10 0.002505 -0.041523 -0.009953 11 -0.012375 0.001169 -0.001498 12 0.138408 0.095064 0.032630 13 0.007583 0.006379 -0.021879 14 0.031755 -0.009752 0.004181 15 0.005609 0.037764 0.005046 16 0.012500 -0.030410 0.033729 17 -0.008569 0.000449 0.002615 18 0.003953 -0.004192 -0.084683 19 0.018940 -0.000114 -0.010638 20 -0.004702 -0.001147 0.027687 21 -0.019694 0.049912 0.003424 22 0.000966 0.016110 0.003431 23 0.017178 0.000116 -0.011539 24 0.133631 -0.067479 0.020229 25 -0.022564 -0.020995 0.012050 26 0.000976 0.008689 0.001792 27 -0.053061 -0.000696 -0.030391 28 -0.000380 0.064031 -0.014183 29 0.007812 -0.012867 -0.005387 30 -0.008046 -0.007568 -0.031455 31 0.013518 0.006884 0.018591 32 -0.002699 -0.001777 -0.009119 33 -0.012311 -0.004350 0.001790 34 0.036878 -0.022576 -0.014219 35 -0.002806 -0.015211 0.004721 36 0.030393 0.054067 0.031203 37 0.069315 -0.046687 -0.017063 38 -0.028878 -0.003854 -0.006904 39 -0.009075 0.014787 0.011353 40 0.005738 -0.017832 -0.007785 41 0.002953 -0.002786 0.002575 42 0.012961 -0.009755 -0.003351 43 0.000465 -0.007576 0.001769 44 0.003233 -0.002492 -0.001474 45 -0.007263 -0.000869 0.000672 46 -0.043708 -0.042388 0.021175 47 -0.004256 -0.006054 0.005406 48 0.009571 -0.052656 -0.018418 49 -0.026648 -0.096402 -0.747896 50 0.012986 0.028328 0.289256 51 -0.007550 0.118528 0.411094 52 -0.010571 0.022177 0.284632 53 0.035397 0.063635 0.401543 54 0.001320 -0.041973 0.252314 55 0.057561 0.132277 0.565251 56 0.007249 -0.063901 0.510268 57 -0.014780 0.168840 0.633842 58 0.157229 -0.016831 0.073684 59 -0.040018 0.102159 0.492370 60 -0.118720 -0.142360 0.689713 61 -0.022974 0.014109 0.098563 62 -0.090790 0.089610 0.132368 63 -0.014170 0.009501 0.157966 64 0.057587 0.067165 0.020666 65 0.042964 0.021678 0.106748 66 0.048849 0.039361 -0.077468 67 0.051908 -0.119621 -0.087415 68 0.013646 0.054417 -0.007914 69 0.035386 -0.119790 -0.145153 70 0.005799 0.094173 -0.061720 71 -0.110927 -0.126560 -0.232776 72 -0.017144 -0.009253 -0.002511 73 0.008292 0.010038 -0.052477 74 0.020822 -0.006292 0.003955 75 0.003363 0.008211 -0.057104 76 -0.005362 0.007877 -0.028393 77 -0.006775 0.007511 -0.056847 78 -0.007657 0.000696 -0.011118 79 -0.007126 0.021559 0.012527 80 -0.006040 -0.017836 0.004893 81 0.001651 0.024799 0.027427 82 -0.000234 -0.017269 0.011098 83 0.003415 0.017727 0.010096 84 0.007192 -0.008639 -0.008275 85 0.000067 0.020769 0.097831 86 0.002586 0.045716 0.073486 87 0.002139 0.029449 0.110940 88 0.004803 0.040682 0.089037 89 -0.004368 0.023595 0.108981 90 -0.010034 0.047234 0.105430 91 0.007262 -0.020694 -0.109328 92 0.002171 -0.010853 -0.101699 93 -0.006557 -0.023933 -0.116091 94 -0.006859 -0.014520 -0.100661 95 -0.001387 -0.019910 -0.107366 96 0.004317 -0.006790 -0.093985 97 -0.000948 0.024803 0.151745 98 -0.001019 0.019152 0.156623 99 -0.000213 0.026913 0.155554 100 -0.000100 0.019667 0.159471 101 0.001708 0.024242 0.151849 102 0.002645 0.017760 0.157407 103 0.003254 -0.015980 0.018729 104 0.003780 -0.018839 0.012213 105 -0.001125 -0.016451 0.013283 106 -0.001736 -0.019139 0.009103 107 -0.002030 -0.014971 0.017133 108 -0.000974 -0.018076 0.015561 109 0.000184 -0.172014 -0.166894 110 -0.000078 -0.168754 -0.170367 111 0.001366 -0.170513 -0.167977 112 0.001162 -0.167684 -0.171337 113 -0.002566 -0.170587 -0.168637 114 -0.001819 -0.168016 -0.172146 115 0.000058 0.067391 -0.204563 116 -0.001544 0.072301 -0.203470 117 -0.001919 0.066642 -0.201655 118 -0.001508 0.070673 -0.202798 119 0.001646 0.064823 -0.203778 120 0.001230 0.071498 -0.202226 121 -0.000195 0.067884 -0.342410 122 -0.000154 0.065979 -0.339237 123 0.000550 0.068984 -0.336383 124 0.000567 0.066749 -0.335759 125 -0.000442 0.067185 -0.349893 126 -0.000240 0.064778 -0.350385 127 -0.000062 -0.029990 -0.205457 128 0.000082 -0.030655 -0.207667 129 0.000114 -0.030758 -0.210373 130 -0.000019 -0.031042 -0.209905 131 -0.000052 -0.028852 -0.197111 132 -0.000132 -0.028919 -0.196090 133 -0.194728 -0.110127 -0.031620 ---------------------------------------- Tot 0.135578 -0.082684 -1.022733 ---------------------------------------- Max 0.747896 Res 0.115498 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.194728 constrained Stress-tensor-Voigt (kbar): -18.25 -17.28 -8.72 -0.15 -0.51 -0.07 (Free)E + p*V (eV/cell) -117934.1873 Target enthalpy (eV/cell) -117982.9841 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 1.849 -0.027 1.633 1.893 1.671 -0.077 -0.140 -0.078 0.007 0.006 0.004 0.006 0.006 2 6.737 1.846 -0.025 1.648 1.879 1.648 -0.078 -0.134 -0.076 0.006 0.006 0.003 0.006 0.007 3 6.758 1.849 -0.029 1.651 1.913 1.631 -0.071 -0.133 -0.080 0.007 0.005 0.004 0.005 0.007 4 6.769 1.808 -0.021 1.715 1.805 1.724 -0.096 -0.098 -0.095 0.007 0.006 0.004 0.003 0.005 5 6.737 1.851 -0.027 1.655 1.895 1.624 -0.077 -0.136 -0.075 0.006 0.006 0.003 0.006 0.006 6 6.763 1.846 -0.029 1.657 1.877 1.670 -0.082 -0.126 -0.077 0.007 0.005 0.004 0.005 0.006 7 6.785 1.876 -0.047 1.701 1.800 1.728 -0.096 -0.109 -0.099 0.007 0.006 0.005 0.006 0.008 8 6.751 1.852 -0.029 1.666 1.896 1.631 -0.081 -0.138 -0.074 0.007 0.006 0.004 0.006 0.006 9 6.764 1.790 -0.011 1.715 1.833 1.688 -0.087 -0.099 -0.088 0.003 0.004 0.003 0.005 0.008 10 6.744 1.846 -0.025 1.678 1.881 1.626 -0.079 -0.136 -0.075 0.006 0.006 0.004 0.006 0.007 11 6.736 1.850 -0.026 1.656 1.899 1.620 -0.076 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 12 6.791 1.795 -0.014 1.684 1.846 1.719 -0.080 -0.100 -0.087 0.007 0.005 0.004 0.005 0.004 25 6.803 1.860 -0.043 1.759 1.748 1.750 -0.101 -0.107 -0.096 0.007 0.008 0.006 0.008 0.006 26 6.797 1.861 -0.042 1.743 1.752 1.756 -0.099 -0.107 -0.101 0.006 0.007 0.005 0.008 0.006 27 6.798 1.871 -0.047 1.722 1.806 1.729 -0.104 -0.116 -0.097 0.009 0.006 0.007 0.006 0.006 28 6.809 1.858 -0.042 1.748 1.761 1.760 -0.098 -0.109 -0.104 0.006 0.008 0.005 0.008 0.007 29 6.806 1.858 -0.041 1.753 1.759 1.751 -0.101 -0.109 -0.098 0.007 0.008 0.006 0.008 0.006 30 6.797 1.857 -0.039 1.744 1.758 1.750 -0.098 -0.108 -0.100 0.006 0.008 0.005 0.008 0.007 31 6.795 1.860 -0.040 1.749 1.749 1.749 -0.100 -0.107 -0.099 0.006 0.008 0.005 0.007 0.006 32 6.801 1.857 -0.040 1.751 1.763 1.743 -0.100 -0.108 -0.098 0.007 0.007 0.006 0.008 0.006 33 6.792 1.860 -0.040 1.746 1.755 1.741 -0.097 -0.107 -0.098 0.006 0.007 0.005 0.007 0.006 34 6.776 1.821 -0.025 1.773 1.712 1.760 -0.102 -0.086 -0.106 0.006 0.004 0.007 0.005 0.006 35 6.792 1.860 -0.040 1.744 1.756 1.743 -0.097 -0.107 -0.098 0.006 0.007 0.005 0.007 0.006 36 6.814 1.860 -0.046 1.741 1.819 1.730 -0.106 -0.113 -0.102 0.007 0.006 0.006 0.006 0.008 49 6.839 1.857 -0.046 1.780 1.759 1.773 -0.109 -0.102 -0.109 0.007 0.008 0.006 0.008 0.007 50 6.819 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.821 1.855 -0.042 1.767 1.752 1.768 -0.105 -0.103 -0.105 0.007 0.008 0.006 0.008 0.007 52 6.819 1.855 -0.042 1.768 1.753 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.818 1.855 -0.042 1.765 1.754 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 54 6.819 1.855 -0.042 1.768 1.753 1.763 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.812 1.856 -0.041 1.755 1.757 1.761 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.815 1.855 -0.041 1.757 1.763 1.759 -0.102 -0.109 -0.101 0.007 0.008 0.006 0.008 0.007 57 6.810 1.856 -0.041 1.757 1.755 1.759 -0.101 -0.107 -0.101 0.006 0.007 0.006 0.008 0.007 58 6.827 1.856 -0.043 1.769 1.758 1.770 -0.106 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.813 1.856 -0.041 1.757 1.758 1.760 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 60 6.812 1.855 -0.041 1.761 1.753 1.760 -0.102 -0.107 -0.101 0.007 0.008 0.006 0.008 0.007 73 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 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 1.765 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 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 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 -0.042 1.766 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 1.748 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 1.768 -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 1.748 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 1.766 1.749 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 1.749 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 1.773 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 1.736 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 11.150 0.358 0.223 1.966 1.978 1.968 1.979 1.959 0.009 0.007 0.009 0.007 0.009 0.229 0.227 0.222 14 11.139 0.320 0.248 1.960 1.971 1.962 1.972 1.956 0.010 0.009 0.011 0.010 0.010 0.227 0.239 0.233 15 11.162 0.414 0.226 1.967 1.982 1.968 1.989 1.964 0.011 0.006 0.004 0.003 0.009 0.234 0.181 0.205 16 11.133 0.323 0.244 1.956 1.979 1.966 1.974 1.968 0.010 0.007 0.010 0.008 0.010 0.216 0.230 0.232 17 11.136 0.332 0.240 1.963 1.976 1.967 1.979 1.959 0.010 0.008 0.010 0.007 0.010 0.224 0.228 0.223 18 11.115 0.305 0.256 1.953 1.977 1.964 1.975 1.960 0.011 0.008 0.010 0.008 0.010 0.221 0.229 0.227 19 11.135 0.328 0.244 1.952 1.975 1.960 1.973 1.957 0.011 0.009 0.011 0.009 0.011 0.230 0.234 0.230 20 11.131 0.317 0.246 1.971 1.976 1.972 1.977 1.953 0.009 0.007 0.010 0.007 0.010 0.224 0.231 0.222 21 11.139 0.331 0.242 1.947 1.974 1.966 1.974 1.964 0.010 0.009 0.011 0.008 0.011 0.233 0.235 0.224 22 11.142 0.104 0.399 1.975 1.976 1.980 1.975 1.977 0.006 0.007 0.005 0.005 0.006 0.252 0.242 0.232 23 11.140 0.334 0.240 1.950 1.974 1.966 1.974 1.963 0.010 0.009 0.011 0.008 0.011 0.230 0.234 0.225 24 11.155 0.430 0.214 1.970 1.986 1.970 1.981 1.968 0.009 0.004 0.002 0.006 0.011 0.213 0.168 0.223 37 11.190 0.278 0.291 1.977 1.979 1.969 1.976 1.973 0.004 0.004 0.006 0.005 0.006 0.237 0.243 0.243 38 11.181 0.366 0.220 1.973 1.978 1.972 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.233 0.224 0.229 39 11.180 0.343 0.239 1.976 1.978 1.973 1.976 1.976 0.005 0.005 0.008 0.006 0.006 0.224 0.223 0.242 40 11.182 0.366 0.220 1.972 1.978 1.972 1.980 1.975 0.006 0.006 0.008 0.005 0.006 0.233 0.225 0.229 41 11.186 0.356 0.228 1.976 1.977 1.974 1.978 1.973 0.006 0.006 0.008 0.005 0.006 0.232 0.227 0.235 42 11.177 0.364 0.220 1.974 1.979 1.973 1.979 1.974 0.006 0.005 0.008 0.005 0.007 0.231 0.223 0.230 43 11.194 0.373 0.219 1.974 1.978 1.974 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.232 0.224 0.237 44 11.185 0.374 0.214 1.975 1.979 1.974 1.979 1.971 0.007 0.005 0.008 0.006 0.007 0.231 0.227 0.229 45 11.188 0.374 0.216 1.974 1.978 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.232 0.222 0.234 46 11.181 0.371 0.220 1.977 1.978 1.972 1.977 1.973 0.006 0.006 0.009 0.007 0.006 0.234 0.219 0.227 47 11.204 0.387 0.211 1.973 1.980 1.974 1.978 1.976 0.006 0.005 0.008 0.006 0.006 0.225 0.229 0.239 48 11.167 0.329 0.244 1.977 1.977 1.972 1.979 1.974 0.006 0.006 0.007 0.006 0.005 0.238 0.224 0.222 61 11.172 0.333 0.236 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.229 0.233 62 11.157 0.319 0.242 1.976 1.979 1.973 1.980 1.975 0.005 0.005 0.007 0.005 0.006 0.228 0.225 0.233 63 11.166 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 0.232 64 11.173 0.330 0.238 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.230 0.234 65 11.171 0.332 0.236 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 66 11.174 0.328 0.240 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.232 0.233 67 11.173 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.228 68 11.171 0.342 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 69 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 0.232 0.229 0.228 70 11.171 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 0.228 0.230 71 11.178 0.338 0.235 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.006 0.005 0.006 0.233 0.232 0.229 72 11.172 0.343 0.230 1.976 1.980 1.973 1.979 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 0.233 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 0.321 0.244 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 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 0.231 91 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 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 1.975 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 0.201 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 2.135 0.475 0.034 0.173 0.279 0.154 0.122 0.061 0.141 0.152 0.128 0.113 0.143 0.159 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1632 MB siesta: ============================== Begin CG move = 127 ============================== outcoor: Atomic coordinates (fractional): 0.48514974 0.42063500 0.37792678 1 1 O 0.48197726 0.91964475 0.37402858 1 2 O 0.98549900 0.15463549 0.38214775 1 3 O 0.99110726 0.64743963 0.37408172 1 4 O 0.65308688 0.16906239 0.37591151 1 5 O 0.64154086 0.67651697 0.38243919 1 6 O 0.82666889 0.42391306 0.38128523 1 7 O 0.82080618 0.91103914 0.37609720 1 8 O 0.14385681 0.43172149 0.37567237 1 9 O 0.14975125 0.91135653 0.37589380 1 10 O 0.31511902 0.17072995 0.37589996 1 11 O 0.30614825 0.66092760 0.37624503 1 12 O 0.65185152 0.33782202 0.36811527 2 13 Zn 0.65046977 0.83638812 0.36584300 2 14 Zn 0.99424974 0.31982766 0.38428846 2 15 Zn 0.98490394 0.82773692 0.36540587 2 16 Zn 0.31791619 0.33845398 0.36724341 2 17 Zn 0.31777303 0.82990240 0.36648133 2 18 Zn 0.48384140 0.08815773 0.36566970 2 19 Zn 0.48519161 0.58736544 0.36784757 2 20 Zn 0.15140117 0.07896634 0.36755007 2 21 Zn -0.06827116 0.49288061 0.34855779 2 22 Zn 0.81829367 0.07953573 0.36768766 2 23 Zn 0.80652330 0.59752662 0.38935240 2 24 Zn 0.64558352 0.33431457 0.32457232 1 25 O 0.65305841 0.83018439 0.32292140 1 26 O 0.97989654 0.34325449 0.32433808 1 27 O 0.98472155 0.83432362 0.32259848 1 28 O 0.31796527 0.33686062 0.32365923 1 29 O 0.31548742 0.83029816 0.32282585 1 30 O 0.48377977 0.08329782 0.32198503 1 31 O 0.48454926 0.58682913 0.32407484 1 32 O 0.14995078 0.08832881 0.32346942 1 33 O 0.14667337 0.58246000 0.32675640 1 34 O 0.81876288 0.08785981 0.32354958 1 35 O 0.82319869 0.57632823 0.31943331 1 36 O 0.80595119 0.40324166 0.30696284 2 37 Zn 0.81737878 0.92103087 0.30962664 2 38 Zn 0.15153327 0.41297764 0.30932537 2 39 Zn 0.15180859 0.92131298 0.30965442 2 40 Zn 0.48354672 0.42072059 0.30970311 2 41 Zn 0.48410111 0.91338184 0.30966307 2 42 Zn 0.65052816 0.16928960 0.30930605 2 43 Zn 0.65234631 0.66320397 0.30916010 2 44 Zn 0.31778233 0.17064898 0.30921549 2 45 Zn 0.31732771 0.66424484 0.30911925 2 46 Zn 0.98429785 0.17221205 0.30966218 2 47 Zn 0.98495881 0.67200503 0.30758969 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 0.15962108 0.58537230 0.36630492 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: 128 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = -0.0000 0.0000 -7.3239 D Electric field for dipole correction = 0.000000 -0.000000 0.002024 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117982.9018 -117982.9018 -117982.9868 0.0433 -5.0712 Dipole moment in unit cell = -0.0000 0.0000 -5.9445 D Electric field for dipole correction = 0.000000 -0.000000 0.001643 Ry/Bohr/e siesta: 2 -117983.4213 -117982.9044 -117982.9883 0.1167 -5.1119 Dipole moment in unit cell = -0.0000 0.0000 -7.3011 D Electric field for dipole correction = 0.000000 -0.000000 0.002018 Ry/Bohr/e siesta: 3 -117982.9011 -117982.9019 -117982.9681 0.0416 -5.0737 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: 4 -117982.9006 -117982.9020 -117982.9865 0.0393 -5.0761 Dipole moment in unit cell = -0.0000 0.0000 -7.2885 D Electric field for dipole correction = 0.000000 -0.000000 0.002015 Ry/Bohr/e siesta: 5 -117982.9011 -117982.9008 -117982.9860 0.0238 -5.0752 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: 6 -117982.9012 -117982.8998 -117982.9843 0.0103 -5.0755 Dipole moment in unit cell = -0.0000 0.0000 -7.3050 D Electric field for dipole correction = 0.000000 -0.000000 0.002019 Ry/Bohr/e siesta: 7 -117982.9011 -117982.8993 -117982.9838 0.0040 -5.0732 Dipole moment in unit cell = -0.0000 0.0000 -7.2862 D Electric field for dipole correction = 0.000000 -0.000000 0.002014 Ry/Bohr/e siesta: 8 -117982.9007 -117982.8994 -117982.9839 0.0021 -5.0750 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: 9 -117982.9007 -117982.8995 -117982.9844 0.0023 -5.0751 Dipole moment in unit cell = -0.0000 0.0000 -7.2804 D Electric field for dipole correction = 0.000000 -0.000000 0.002012 Ry/Bohr/e siesta: 10 -117982.9006 -117982.8996 -117982.9845 0.0010 -5.0757 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: 11 -117982.9007 -117982.8997 -117982.9847 0.0004 -5.0757 Dipole moment in unit cell = -0.0000 0.0000 -7.2804 D Electric field for dipole correction = 0.000000 -0.000000 0.002012 Ry/Bohr/e siesta: E_KS(eV) = -117982.8998 siesta: Atomic forces (eV/Ang): 1 -0.001297 -0.001319 0.003582 2 -0.007772 -0.004588 -0.008722 3 0.011152 -0.011788 -0.004652 4 0.021603 -0.011239 0.003582 5 -0.001037 -0.004939 0.009896 6 -0.019007 0.015630 -0.011870 7 -0.013621 -0.005837 -0.000508 8 -0.005938 -0.014028 0.009438 9 0.017348 0.018452 -0.006324 10 -0.004813 -0.026720 -0.007727 11 -0.006654 0.000506 -0.002027 12 0.058834 0.053034 0.016251 13 0.007060 -0.001568 -0.015532 14 0.014452 -0.010007 0.002356 15 0.013881 0.015334 0.001505 16 0.000118 -0.025874 0.017744 17 0.004472 0.001403 -0.001960 18 -0.004712 0.003893 -0.082830 19 0.004641 0.006022 -0.003266 20 0.007512 0.001574 0.012163 21 0.003111 0.019423 0.000690 22 0.002310 0.005111 0.012481 23 0.008225 -0.000833 -0.004409 24 0.067061 -0.021593 0.015315 25 -0.004821 -0.012210 -0.000009 26 0.002886 -0.001842 -0.001916 27 -0.035928 -0.009494 -0.023081 28 -0.006191 0.019031 -0.020227 29 0.009191 -0.011018 -0.005112 30 -0.006411 -0.004901 -0.024729 31 0.004662 0.002738 0.014589 32 -0.000470 -0.003239 -0.007107 33 -0.010412 -0.014047 -0.001806 34 0.028990 -0.033844 -0.015251 35 -0.004335 -0.021656 0.000093 36 0.013189 0.050513 0.030864 37 0.018215 -0.028284 -0.001351 38 -0.016546 -0.005225 -0.005211 39 -0.007778 -0.008334 0.009274 40 -0.002217 -0.013314 -0.004291 41 -0.004848 -0.002688 -0.004285 42 0.005424 -0.003821 -0.003005 43 0.004238 -0.002213 0.001701 44 0.002216 0.001365 -0.002719 45 -0.007034 -0.009807 0.000774 46 -0.022214 -0.035683 0.023569 47 -0.008325 -0.002503 0.003754 48 0.004759 -0.012824 -0.017388 49 -0.027135 -0.094847 -0.758316 50 0.012404 0.029321 0.288290 51 -0.008931 0.120039 0.414991 52 -0.010213 0.023323 0.284418 53 0.035830 0.063046 0.403372 54 0.001862 -0.041755 0.253906 55 0.058129 0.132632 0.565490 56 0.008610 -0.064097 0.513889 57 -0.014948 0.170133 0.635372 58 0.157801 -0.015786 0.079053 59 -0.040102 0.102581 0.493597 60 -0.120119 -0.142807 0.689533 61 -0.023167 0.014185 0.098108 62 -0.091404 0.091498 0.132386 63 -0.014836 0.009143 0.158484 64 0.057897 0.066658 0.022134 65 0.043902 0.021409 0.106788 66 0.049190 0.040401 -0.078957 67 0.053416 -0.119656 -0.086437 68 0.013909 0.054254 -0.007745 69 0.036851 -0.120676 -0.147522 70 0.006404 0.094573 -0.060879 71 -0.113160 -0.126515 -0.232989 72 -0.017885 -0.010205 -0.002610 73 0.008381 0.010078 -0.052322 74 0.021054 -0.006644 0.004223 75 0.003462 0.008267 -0.057247 76 -0.005385 0.007917 -0.028852 77 -0.006949 0.007571 -0.056892 78 -0.007852 0.000567 -0.011190 79 -0.007451 0.021614 0.012343 80 -0.006060 -0.017879 0.004706 81 0.001688 0.024849 0.027874 82 -0.000338 -0.017185 0.011239 83 0.003785 0.017786 0.010074 84 0.007300 -0.008543 -0.008522 85 0.000115 0.020557 0.097892 86 0.002679 0.045710 0.073522 87 0.002233 0.029412 0.111197 88 0.004940 0.040704 0.089264 89 -0.004521 0.023526 0.109105 90 -0.010262 0.047322 0.105721 91 0.007492 -0.020620 -0.109179 92 0.002271 -0.010862 -0.101427 93 -0.006720 -0.023891 -0.116045 94 -0.006972 -0.014576 -0.100443 95 -0.001455 -0.019768 -0.106938 96 0.004323 -0.006755 -0.093656 97 -0.000951 0.024717 0.151446 98 -0.001070 0.019058 0.156299 99 -0.000240 0.026910 0.155326 100 -0.000124 0.019589 0.159217 101 0.001743 0.024210 0.151539 102 0.002711 0.017639 0.157118 103 0.003303 -0.015984 0.018608 104 0.003799 -0.018855 0.012047 105 -0.001110 -0.016479 0.013087 106 -0.001734 -0.019147 0.008858 107 -0.002057 -0.014983 0.016969 108 -0.000991 -0.018100 0.015369 109 0.000185 -0.172069 -0.166827 110 -0.000087 -0.168789 -0.170307 111 0.001396 -0.170554 -0.167925 112 0.001188 -0.167704 -0.171311 113 -0.002591 -0.170628 -0.168604 114 -0.001835 -0.168033 -0.172136 115 0.000068 0.067442 -0.204654 116 -0.001534 0.072418 -0.203528 117 -0.001946 0.066685 -0.201708 118 -0.001529 0.070790 -0.202825 119 0.001663 0.064869 -0.203816 120 0.001249 0.071612 -0.202255 121 -0.000178 0.067943 -0.342422 122 -0.000150 0.065990 -0.339257 123 0.000562 0.069049 -0.336398 124 0.000590 0.066759 -0.335775 125 -0.000440 0.067242 -0.349895 126 -0.000255 0.064797 -0.350388 127 -0.000061 -0.029986 -0.205450 128 0.000082 -0.030653 -0.207655 129 0.000115 -0.030753 -0.210364 130 -0.000018 -0.031039 -0.209894 131 -0.000052 -0.028846 -0.197102 132 -0.000132 -0.028917 -0.196079 133 -0.083476 -0.052916 -0.001279 ---------------------------------------- Tot 0.109329 -0.113960 -1.020863 ---------------------------------------- Max 0.758316 Res 0.114530 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.083476 constrained Stress-tensor-Voigt (kbar): -18.28 -17.25 -8.72 -0.15 -0.49 -0.06 (Free)E + p*V (eV/cell) -117934.1832 Target enthalpy (eV/cell) -117982.9848 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 1.849 -0.027 1.633 1.893 1.671 -0.077 -0.140 -0.078 0.007 0.006 0.004 0.006 0.006 2 6.737 1.846 -0.025 1.648 1.879 1.648 -0.078 -0.134 -0.076 0.006 0.006 0.003 0.006 0.007 3 6.758 1.849 -0.029 1.651 1.913 1.632 -0.071 -0.134 -0.080 0.007 0.005 0.004 0.005 0.007 4 6.769 1.808 -0.021 1.715 1.805 1.725 -0.096 -0.098 -0.095 0.007 0.006 0.004 0.003 0.005 5 6.736 1.851 -0.027 1.655 1.894 1.624 -0.077 -0.136 -0.075 0.006 0.006 0.003 0.006 0.006 6 6.763 1.846 -0.029 1.657 1.877 1.670 -0.082 -0.127 -0.077 0.007 0.005 0.004 0.005 0.006 7 6.785 1.876 -0.047 1.701 1.800 1.728 -0.096 -0.109 -0.100 0.007 0.006 0.005 0.006 0.008 8 6.751 1.852 -0.029 1.666 1.896 1.632 -0.081 -0.138 -0.074 0.007 0.006 0.004 0.006 0.006 9 6.765 1.790 -0.011 1.716 1.833 1.688 -0.088 -0.099 -0.088 0.003 0.004 0.003 0.005 0.008 10 6.745 1.846 -0.025 1.678 1.881 1.626 -0.079 -0.136 -0.075 0.006 0.006 0.004 0.006 0.007 11 6.736 1.850 -0.026 1.656 1.899 1.621 -0.075 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 12 6.790 1.795 -0.013 1.684 1.847 1.718 -0.079 -0.101 -0.086 0.007 0.005 0.004 0.005 0.004 25 6.803 1.860 -0.043 1.759 1.747 1.750 -0.102 -0.107 -0.096 0.007 0.008 0.006 0.008 0.006 26 6.797 1.861 -0.042 1.744 1.752 1.756 -0.099 -0.107 -0.101 0.006 0.007 0.005 0.008 0.006 27 6.798 1.872 -0.047 1.722 1.806 1.729 -0.104 -0.116 -0.097 0.009 0.006 0.007 0.006 0.006 28 6.808 1.858 -0.041 1.748 1.760 1.759 -0.098 -0.109 -0.103 0.006 0.008 0.005 0.008 0.007 29 6.806 1.858 -0.041 1.753 1.759 1.751 -0.101 -0.109 -0.098 0.007 0.008 0.006 0.008 0.006 30 6.796 1.857 -0.039 1.744 1.758 1.749 -0.098 -0.108 -0.100 0.006 0.008 0.005 0.008 0.007 31 6.794 1.860 -0.040 1.749 1.749 1.749 -0.100 -0.107 -0.099 0.006 0.008 0.005 0.007 0.006 32 6.801 1.857 -0.040 1.751 1.763 1.742 -0.100 -0.108 -0.098 0.007 0.007 0.006 0.008 0.006 33 6.792 1.860 -0.040 1.746 1.755 1.740 -0.097 -0.107 -0.098 0.006 0.007 0.005 0.007 0.006 34 6.776 1.821 -0.025 1.773 1.713 1.760 -0.102 -0.086 -0.106 0.006 0.004 0.007 0.005 0.006 35 6.792 1.860 -0.040 1.744 1.755 1.743 -0.097 -0.107 -0.098 0.006 0.007 0.005 0.007 0.006 36 6.814 1.859 -0.046 1.741 1.818 1.730 -0.107 -0.113 -0.102 0.007 0.006 0.006 0.006 0.008 49 6.839 1.857 -0.046 1.780 1.759 1.773 -0.109 -0.102 -0.109 0.007 0.008 0.006 0.008 0.007 50 6.819 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.821 1.855 -0.042 1.767 1.751 1.768 -0.105 -0.103 -0.105 0.007 0.008 0.006 0.008 0.007 52 6.819 1.855 -0.042 1.768 1.753 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.818 1.855 -0.042 1.765 1.754 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 54 6.819 1.855 -0.042 1.768 1.753 1.763 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.812 1.856 -0.041 1.755 1.757 1.761 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.815 1.855 -0.041 1.757 1.763 1.759 -0.102 -0.109 -0.101 0.007 0.008 0.006 0.008 0.007 57 6.810 1.856 -0.041 1.757 1.754 1.759 -0.101 -0.107 -0.101 0.006 0.007 0.006 0.008 0.007 58 6.827 1.856 -0.043 1.769 1.758 1.770 -0.106 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.813 1.856 -0.041 1.757 1.758 1.760 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 60 6.812 1.855 -0.041 1.761 1.753 1.760 -0.102 -0.107 -0.101 0.007 0.008 0.006 0.008 0.007 73 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 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 1.765 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 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 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 -0.042 1.766 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 1.748 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 1.768 -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 1.748 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 1.766 1.749 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 1.749 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 1.773 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 11.150 0.358 0.223 1.966 1.978 1.968 1.979 1.960 0.009 0.007 0.009 0.007 0.009 0.229 0.227 0.222 14 11.138 0.319 0.249 1.960 1.971 1.962 1.972 1.956 0.010 0.009 0.011 0.010 0.010 0.227 0.239 0.233 15 11.162 0.414 0.226 1.967 1.982 1.968 1.989 1.964 0.011 0.006 0.004 0.003 0.009 0.234 0.181 0.205 16 11.133 0.324 0.244 1.956 1.979 1.965 1.974 1.968 0.010 0.007 0.010 0.008 0.010 0.216 0.230 0.232 17 11.136 0.332 0.240 1.963 1.976 1.967 1.979 1.959 0.010 0.008 0.010 0.007 0.010 0.224 0.228 0.223 18 11.114 0.305 0.256 1.952 1.977 1.963 1.975 1.960 0.011 0.008 0.010 0.008 0.010 0.220 0.229 0.227 19 11.135 0.328 0.245 1.952 1.974 1.960 1.973 1.957 0.011 0.009 0.011 0.009 0.011 0.230 0.234 0.230 20 11.131 0.317 0.246 1.971 1.975 1.972 1.977 1.953 0.009 0.007 0.010 0.007 0.010 0.224 0.231 0.222 21 11.139 0.331 0.242 1.947 1.974 1.966 1.973 1.964 0.010 0.009 0.011 0.008 0.011 0.233 0.235 0.224 22 11.142 0.103 0.400 1.975 1.976 1.980 1.975 1.977 0.006 0.007 0.005 0.005 0.006 0.252 0.242 0.232 23 11.140 0.334 0.240 1.950 1.974 1.966 1.974 1.963 0.010 0.009 0.011 0.008 0.011 0.230 0.234 0.225 24 11.156 0.430 0.214 1.970 1.986 1.970 1.981 1.968 0.009 0.003 0.002 0.006 0.011 0.213 0.168 0.223 37 11.190 0.278 0.291 1.977 1.979 1.969 1.976 1.973 0.004 0.004 0.006 0.005 0.006 0.237 0.243 0.243 38 11.181 0.366 0.220 1.973 1.978 1.972 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.233 0.224 0.229 39 11.180 0.343 0.239 1.976 1.978 1.973 1.977 1.976 0.005 0.005 0.008 0.006 0.006 0.224 0.223 0.242 40 11.182 0.366 0.220 1.972 1.978 1.972 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.233 0.225 0.229 41 11.186 0.357 0.227 1.976 1.977 1.974 1.978 1.973 0.006 0.006 0.007 0.005 0.006 0.232 0.227 0.235 42 11.177 0.364 0.220 1.974 1.979 1.973 1.979 1.974 0.006 0.005 0.008 0.005 0.007 0.231 0.223 0.230 43 11.194 0.372 0.219 1.974 1.978 1.974 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.232 0.224 0.237 44 11.186 0.374 0.214 1.975 1.979 1.974 1.979 1.971 0.007 0.005 0.008 0.006 0.007 0.231 0.227 0.229 45 11.188 0.375 0.216 1.974 1.978 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.232 0.222 0.234 46 11.181 0.370 0.220 1.978 1.978 1.972 1.977 1.973 0.006 0.006 0.009 0.007 0.006 0.234 0.219 0.227 47 11.204 0.387 0.211 1.973 1.980 1.974 1.978 1.976 0.006 0.005 0.008 0.006 0.006 0.225 0.229 0.239 48 11.168 0.330 0.244 1.977 1.977 1.972 1.979 1.974 0.006 0.006 0.007 0.006 0.005 0.238 0.224 0.222 61 11.172 0.333 0.236 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.229 0.233 62 11.157 0.319 0.242 1.976 1.979 1.973 1.980 1.975 0.005 0.005 0.007 0.005 0.006 0.228 0.225 0.233 63 11.166 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 0.232 64 11.173 0.330 0.238 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.230 0.234 65 11.171 0.332 0.236 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 66 11.174 0.328 0.240 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.232 0.233 67 11.173 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.228 68 11.171 0.342 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 69 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 0.232 0.229 0.228 70 11.171 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 0.228 0.230 71 11.178 0.338 0.235 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.006 0.005 0.006 0.233 0.232 0.229 72 11.172 0.343 0.230 1.976 1.980 1.973 1.979 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 0.233 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 0.321 0.244 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 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 0.231 91 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 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 1.975 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 0.201 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 2.136 0.476 0.034 0.173 0.279 0.154 0.122 0.061 0.141 0.153 0.128 0.113 0.143 0.158 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 47. Mean atomic displacement = 0.0030 * Maximum dynamic memory allocated = 1635 MB siesta: ============================== Begin CG move = 128 ============================== outcoor: Atomic coordinates (fractional): 0.48527288 0.42059567 0.37793546 1 1 O 0.48201218 0.91963081 0.37401531 1 2 O 0.98547795 0.15453261 0.38212799 1 3 O 0.99110111 0.64725876 0.37400487 1 4 O 0.65307906 0.16905764 0.37593478 1 5 O 0.64161172 0.67649088 0.38242579 1 6 O 0.82667885 0.42385305 0.38128653 1 7 O 0.82085438 0.91094637 0.37612521 1 8 O 0.14393109 0.43177787 0.37566270 1 9 O 0.14960322 0.91120984 0.37588543 1 10 O 0.31507190 0.17077183 0.37590127 1 11 O 0.30634959 0.66119942 0.37625434 1 12 O 0.65196137 0.33777995 0.36811815 2 13 Zn 0.65052732 0.83631663 0.36584318 2 14 Zn 0.99444164 0.31981123 0.38428677 2 15 Zn 0.98481056 0.82755462 0.36538545 2 16 Zn 0.31803306 0.33849629 0.36722938 2 17 Zn 0.31768191 0.82999183 0.36629008 2 18 Zn 0.48378714 0.08821914 0.36568072 2 19 Zn 0.48531268 0.58738944 0.36783977 2 20 Zn 0.15153428 0.07893679 0.36755047 2 21 Zn -0.06817138 0.49276379 0.34859576 2 22 Zn 0.81824607 0.07950944 0.36769753 2 23 Zn 0.80674690 0.59748687 0.38941470 2 24 Zn 0.64553669 0.33422404 0.32456128 1 25 O 0.65309404 0.83010430 0.32290374 1 26 O 0.97973286 0.34304473 0.32431743 1 27 O 0.98463297 0.83388788 0.32255179 1 28 O 0.31809932 0.33672855 0.32365418 1 29 O 0.31541590 0.83031561 0.32277686 1 30 O 0.48374501 0.08327181 0.32199733 1 31 O 0.48457493 0.58678805 0.32407592 1 32 O 0.14987402 0.08812870 0.32345110 1 33 O 0.14689642 0.58196074 0.32671800 1 34 O 0.81870641 0.08762886 0.32353646 1 35 O 0.82302159 0.57650274 0.31949654 1 36 O 0.80576839 0.40322070 0.30698488 2 37 Zn 0.81741466 0.92095503 0.30962735 2 38 Zn 0.15150439 0.41271996 0.30932895 2 39 Zn 0.15158994 0.92121340 0.30964867 2 40 Zn 0.48347136 0.42071199 0.30968748 2 41 Zn 0.48413198 0.91340935 0.30965438 2 42 Zn 0.65056201 0.16927597 0.30931014 2 43 Zn 0.65233858 0.66323153 0.30914326 2 44 Zn 0.31774564 0.17052877 0.30921137 2 45 Zn 0.31729035 0.66409164 0.30914582 2 46 Zn 0.98419596 0.17219915 0.30966529 2 47 Zn 0.98493549 0.67183650 0.30756018 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 0.15946920 0.58518570 0.36630754 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: 129 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = -0.0000 0.0000 -7.2116 D Electric field for dipole correction = 0.000000 -0.000000 0.001993 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117982.9029 -117982.9031 -117982.9881 0.0149 -5.0793 Dipole moment in unit cell = -0.0000 0.0000 -9.2163 D Electric field for dipole correction = 0.000000 -0.000000 0.002547 Ry/Bohr/e siesta: 2 -117983.2392 -117982.8585 -117982.9443 0.7893 -4.7360 Dipole moment in unit cell = -0.0000 0.0000 -7.2735 D Electric field for dipole correction = 0.000000 -0.000000 0.002010 Ry/Bohr/e siesta: 3 -117982.9028 -117982.9024 -117982.9775 0.0143 -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: 4 -117982.9028 -117982.9022 -117982.9869 0.0141 -5.0724 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: 5 -117982.9025 -117982.9023 -117982.9869 0.0132 -5.0741 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: 6 -117982.9025 -117982.9025 -117982.9874 0.0124 -5.0750 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: 7 -117982.9026 -117982.9021 -117982.9871 0.0061 -5.0755 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: 8 -117982.9025 -117982.9022 -117982.9868 0.0039 -5.0767 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: 9 -117982.9025 -117982.9022 -117982.9871 0.0036 -5.0765 Dipole moment in unit cell = -0.0000 0.0000 -7.2823 D Electric field for dipole correction = 0.000000 -0.000000 0.002013 Ry/Bohr/e siesta: 10 -117982.9025 -117982.9021 -117982.9870 0.0019 -5.0754 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: 11 -117982.9025 -117982.9022 -117982.9869 0.0013 -5.0755 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: 12 -117982.9025 -117982.9022 -117982.9870 0.0011 -5.0752 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: 13 -117982.9024 -117982.9022 -117982.9871 0.0007 -5.0750 Dipole moment in unit cell = -0.0000 0.0000 -7.2749 D Electric field for dipole correction = 0.000000 -0.000000 0.002011 Ry/Bohr/e siesta: 14 -117982.9024 -117982.9023 -117982.9871 0.0006 -5.0750 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: 15 -117982.9025 -117982.9023 -117982.9872 0.0003 -5.0748 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) = -117982.9023 siesta: Atomic forces (eV/Ang): 1 -0.005514 0.009141 0.000823 2 -0.018063 -0.006246 -0.015437 3 0.019864 0.010384 -0.000408 4 0.008187 -0.006031 0.031929 5 0.000358 -0.008339 0.006633 6 0.019172 -0.002261 0.001449 7 -0.002753 -0.002690 0.009043 8 -0.005659 -0.006499 0.003207 9 0.010103 -0.021928 0.008325 10 0.007218 -0.012676 -0.014105 11 -0.004048 0.005742 0.000328 12 -0.033942 -0.016612 -0.018386 13 -0.011394 0.005395 -0.016211 14 0.001497 0.001309 -0.002318 15 -0.005260 -0.008906 0.004605 16 0.005370 0.005903 0.014548 17 0.000776 -0.006483 -0.001497 18 0.011467 0.002343 -0.100549 19 0.014897 -0.008943 -0.006163 20 -0.013761 -0.006940 0.019547 21 -0.021361 0.004836 0.000742 22 -0.033831 -0.003293 -0.039059 23 0.008696 -0.007838 -0.008526 24 0.011947 -0.007307 0.022669 25 -0.017329 -0.012464 0.008599 26 -0.005902 0.009394 0.004062 27 -0.032186 0.006050 -0.010095 28 0.002402 0.042361 -0.001407 29 -0.006274 -0.010074 -0.002223 30 -0.002704 -0.012290 -0.042719 31 0.010076 0.002487 0.010852 32 0.002925 -0.003863 -0.007529 33 -0.008441 0.003923 0.002844 34 0.013357 -0.017962 0.002371 35 -0.001517 -0.001356 0.006937 36 0.032348 0.008873 0.025446 37 0.043134 0.002804 -0.017318 38 -0.018481 -0.004125 -0.009151 39 -0.001343 0.006105 -0.000403 40 0.003512 0.001454 -0.009075 41 0.014094 -0.001599 0.005753 42 0.010926 -0.005751 -0.002521 43 -0.004422 -0.012144 -0.003231 44 -0.003602 -0.005748 -0.000020 45 -0.003820 -0.000224 0.000533 46 -0.023751 -0.022588 0.003894 47 -0.000378 -0.018432 0.001459 48 0.011705 -0.029870 -0.007697 49 -0.027381 -0.093703 -0.742059 50 0.011959 0.028155 0.285692 51 -0.008946 0.117531 0.415601 52 -0.010474 0.022268 0.281128 53 0.035989 0.062826 0.399707 54 0.001938 -0.040891 0.252439 55 0.057862 0.132213 0.566605 56 0.008911 -0.064177 0.509734 57 -0.015572 0.169629 0.635207 58 0.157374 -0.018449 0.067982 59 -0.039854 0.101430 0.493326 60 -0.119943 -0.143393 0.693756 61 -0.022685 0.013580 0.098120 62 -0.092202 0.089673 0.130485 63 -0.014363 0.009544 0.157231 64 0.055783 0.068132 0.021570 65 0.042805 0.021039 0.106891 66 0.051852 0.039422 -0.078729 67 0.051834 -0.119450 -0.087469 68 0.013246 0.052442 -0.006761 69 0.036849 -0.120396 -0.146624 70 0.006062 0.095940 -0.061726 71 -0.112177 -0.126553 -0.233381 72 -0.017119 -0.009221 -0.003538 73 0.008213 0.010067 -0.052304 74 0.020981 -0.006367 0.004676 75 0.003469 0.008249 -0.056808 76 -0.005009 0.007746 -0.028603 77 -0.006815 0.007595 -0.056755 78 -0.008171 0.000589 -0.011167 79 -0.007131 0.021472 0.012683 80 -0.005976 -0.017604 0.004698 81 0.001407 0.024865 0.027737 82 -0.000404 -0.017558 0.011498 83 0.003638 0.017743 0.010557 84 0.007242 -0.008664 -0.008047 85 0.000123 0.020710 0.097759 86 0.002861 0.045689 0.073090 87 0.002106 0.029432 0.110848 88 0.004836 0.040746 0.089384 89 -0.004389 0.023501 0.108813 90 -0.010325 0.047289 0.105278 91 0.007330 -0.020585 -0.109370 92 0.002403 -0.010864 -0.101721 93 -0.006506 -0.024037 -0.116394 94 -0.006927 -0.014477 -0.100770 95 -0.001509 -0.019752 -0.107408 96 0.004150 -0.006874 -0.094102 97 -0.000939 0.024802 0.151787 98 -0.001030 0.019141 0.156591 99 -0.000230 0.026912 0.155620 100 -0.000167 0.019689 0.159569 101 0.001727 0.024257 0.151936 102 0.002722 0.017743 0.157478 103 0.003262 -0.015970 0.018844 104 0.003790 -0.018844 0.012329 105 -0.001087 -0.016494 0.013322 106 -0.001700 -0.019137 0.009126 107 -0.002061 -0.015005 0.017152 108 -0.001016 -0.018077 0.015597 109 0.000166 -0.172017 -0.166907 110 -0.000117 -0.168727 -0.170345 111 0.001385 -0.170507 -0.167981 112 0.001206 -0.167665 -0.171324 113 -0.002564 -0.170567 -0.168654 114 -0.001826 -0.167980 -0.172192 115 0.000091 0.067385 -0.204564 116 -0.001516 0.072307 -0.203497 117 -0.001949 0.066632 -0.201664 118 -0.001541 0.070678 -0.202806 119 0.001644 0.064821 -0.203763 120 0.001240 0.071487 -0.202189 121 -0.000180 0.067891 -0.342404 122 -0.000135 0.065962 -0.339224 123 0.000547 0.068991 -0.336370 124 0.000580 0.066736 -0.335741 125 -0.000440 0.067186 -0.349884 126 -0.000250 0.064771 -0.350363 127 -0.000061 -0.029990 -0.205469 128 0.000084 -0.030660 -0.207676 129 0.000114 -0.030757 -0.210384 130 -0.000019 -0.031045 -0.209916 131 -0.000052 -0.028853 -0.197123 132 -0.000133 -0.028924 -0.196100 133 0.053121 0.039766 -0.000139 ---------------------------------------- Tot 0.088302 -0.030537 -1.068020 ---------------------------------------- Max 0.742059 Res 0.114058 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.100549 constrained Stress-tensor-Voigt (kbar): -18.23 -17.26 -8.72 -0.14 -0.50 -0.04 (Free)E + p*V (eV/cell) -117934.2284 Target enthalpy (eV/cell) -117982.9872 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 1.849 -0.027 1.633 1.893 1.671 -0.077 -0.140 -0.078 0.007 0.006 0.004 0.006 0.006 2 6.736 1.846 -0.025 1.648 1.878 1.648 -0.077 -0.133 -0.076 0.006 0.006 0.003 0.006 0.007 3 6.758 1.849 -0.029 1.651 1.913 1.632 -0.071 -0.133 -0.080 0.007 0.005 0.004 0.005 0.007 4 6.771 1.808 -0.021 1.716 1.805 1.726 -0.096 -0.097 -0.095 0.008 0.006 0.004 0.003 0.005 5 6.737 1.851 -0.027 1.655 1.895 1.624 -0.077 -0.136 -0.075 0.006 0.006 0.003 0.006 0.006 6 6.762 1.846 -0.029 1.656 1.877 1.670 -0.082 -0.126 -0.077 0.007 0.005 0.004 0.005 0.006 7 6.785 1.876 -0.048 1.702 1.800 1.728 -0.096 -0.109 -0.100 0.007 0.006 0.005 0.006 0.008 8 6.751 1.852 -0.029 1.666 1.896 1.631 -0.081 -0.138 -0.074 0.007 0.006 0.004 0.006 0.006 9 6.766 1.790 -0.012 1.718 1.833 1.688 -0.088 -0.099 -0.088 0.003 0.004 0.003 0.005 0.008 10 6.744 1.846 -0.025 1.678 1.881 1.625 -0.079 -0.136 -0.075 0.006 0.006 0.004 0.006 0.007 11 6.737 1.850 -0.026 1.656 1.899 1.621 -0.076 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 12 6.786 1.795 -0.013 1.682 1.847 1.715 -0.079 -0.101 -0.085 0.007 0.005 0.004 0.005 0.004 25 6.803 1.860 -0.043 1.759 1.748 1.750 -0.101 -0.107 -0.096 0.007 0.008 0.006 0.008 0.006 26 6.797 1.861 -0.042 1.744 1.752 1.756 -0.099 -0.107 -0.101 0.006 0.007 0.005 0.008 0.007 27 6.799 1.871 -0.047 1.722 1.806 1.729 -0.104 -0.116 -0.097 0.009 0.006 0.007 0.006 0.006 28 6.808 1.858 -0.041 1.748 1.761 1.759 -0.098 -0.109 -0.103 0.006 0.008 0.005 0.008 0.007 29 6.806 1.858 -0.041 1.753 1.759 1.751 -0.101 -0.109 -0.098 0.007 0.008 0.006 0.008 0.006 30 6.797 1.857 -0.039 1.745 1.758 1.750 -0.098 -0.108 -0.100 0.006 0.008 0.005 0.008 0.007 31 6.794 1.860 -0.040 1.749 1.749 1.749 -0.100 -0.107 -0.099 0.006 0.008 0.005 0.007 0.006 32 6.801 1.857 -0.040 1.751 1.763 1.742 -0.100 -0.108 -0.098 0.007 0.007 0.006 0.008 0.006 33 6.792 1.860 -0.040 1.746 1.755 1.740 -0.097 -0.107 -0.098 0.006 0.007 0.005 0.007 0.006 34 6.776 1.821 -0.025 1.773 1.712 1.760 -0.102 -0.086 -0.106 0.006 0.004 0.007 0.005 0.006 35 6.792 1.860 -0.040 1.744 1.756 1.743 -0.097 -0.107 -0.098 0.006 0.007 0.005 0.007 0.006 36 6.813 1.859 -0.046 1.741 1.819 1.729 -0.107 -0.113 -0.102 0.007 0.006 0.006 0.006 0.008 49 6.839 1.857 -0.046 1.780 1.759 1.773 -0.109 -0.102 -0.109 0.007 0.008 0.006 0.008 0.007 50 6.819 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.821 1.855 -0.042 1.767 1.752 1.768 -0.104 -0.103 -0.105 0.007 0.008 0.006 0.008 0.007 52 6.819 1.855 -0.042 1.768 1.753 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.818 1.855 -0.042 1.765 1.754 1.764 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 54 6.819 1.855 -0.042 1.768 1.753 1.763 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.812 1.856 -0.041 1.755 1.757 1.761 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.815 1.855 -0.041 1.757 1.763 1.759 -0.102 -0.109 -0.101 0.007 0.008 0.006 0.008 0.007 57 6.810 1.856 -0.041 1.757 1.755 1.759 -0.101 -0.107 -0.101 0.006 0.007 0.006 0.008 0.007 58 6.827 1.856 -0.043 1.770 1.758 1.770 -0.106 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.813 1.856 -0.041 1.757 1.758 1.760 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 60 6.812 1.855 -0.041 1.761 1.753 1.760 -0.102 -0.107 -0.101 0.007 0.008 0.006 0.008 0.007 73 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 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 1.765 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 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 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 -0.042 1.766 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 1.748 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 1.768 -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 1.748 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 1.766 1.749 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 1.749 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 1.773 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 1.736 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 11.150 0.357 0.223 1.966 1.978 1.968 1.979 1.959 0.009 0.007 0.009 0.007 0.009 0.229 0.227 0.222 14 11.139 0.319 0.249 1.960 1.971 1.962 1.972 1.956 0.010 0.009 0.011 0.010 0.010 0.227 0.240 0.233 15 11.162 0.414 0.226 1.967 1.982 1.968 1.989 1.964 0.011 0.006 0.004 0.003 0.009 0.234 0.181 0.205 16 11.133 0.324 0.244 1.955 1.979 1.966 1.974 1.968 0.010 0.007 0.010 0.008 0.010 0.216 0.230 0.232 17 11.136 0.332 0.240 1.963 1.976 1.967 1.979 1.959 0.010 0.008 0.010 0.007 0.010 0.224 0.228 0.223 18 11.115 0.305 0.256 1.953 1.977 1.963 1.975 1.960 0.011 0.008 0.010 0.008 0.010 0.221 0.229 0.227 19 11.135 0.328 0.244 1.952 1.975 1.960 1.973 1.957 0.011 0.009 0.011 0.009 0.011 0.230 0.234 0.230 20 11.131 0.317 0.246 1.971 1.975 1.972 1.977 1.952 0.009 0.007 0.010 0.007 0.010 0.224 0.231 0.222 21 11.139 0.331 0.242 1.947 1.974 1.966 1.973 1.964 0.010 0.009 0.011 0.008 0.011 0.233 0.235 0.224 22 11.142 0.103 0.400 1.975 1.976 1.980 1.975 1.977 0.006 0.007 0.005 0.005 0.006 0.252 0.242 0.232 23 11.140 0.334 0.239 1.950 1.974 1.966 1.974 1.963 0.010 0.009 0.011 0.008 0.011 0.230 0.234 0.225 24 11.155 0.431 0.213 1.970 1.986 1.970 1.981 1.968 0.009 0.003 0.002 0.006 0.011 0.213 0.168 0.223 37 11.190 0.278 0.291 1.977 1.979 1.969 1.976 1.973 0.004 0.004 0.006 0.005 0.006 0.237 0.243 0.243 38 11.181 0.366 0.220 1.973 1.978 1.972 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.233 0.224 0.229 39 11.180 0.343 0.239 1.976 1.978 1.973 1.977 1.976 0.005 0.005 0.008 0.006 0.006 0.224 0.223 0.242 40 11.181 0.365 0.220 1.972 1.978 1.972 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.233 0.225 0.229 41 11.186 0.356 0.228 1.976 1.977 1.974 1.978 1.973 0.006 0.006 0.008 0.005 0.006 0.232 0.227 0.235 42 11.177 0.364 0.220 1.974 1.979 1.973 1.979 1.974 0.006 0.005 0.008 0.005 0.007 0.231 0.223 0.230 43 11.194 0.372 0.219 1.974 1.978 1.974 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.232 0.224 0.237 44 11.185 0.373 0.214 1.975 1.979 1.974 1.979 1.971 0.007 0.005 0.008 0.006 0.007 0.231 0.227 0.229 45 11.188 0.375 0.216 1.974 1.978 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.231 0.222 0.234 46 11.181 0.370 0.220 1.977 1.978 1.972 1.977 1.973 0.006 0.006 0.009 0.007 0.006 0.234 0.219 0.227 47 11.204 0.386 0.211 1.973 1.980 1.974 1.978 1.976 0.006 0.005 0.008 0.006 0.006 0.225 0.229 0.239 48 11.167 0.329 0.244 1.977 1.977 1.972 1.979 1.974 0.006 0.006 0.007 0.006 0.005 0.238 0.224 0.222 61 11.172 0.333 0.236 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.229 0.233 62 11.157 0.319 0.242 1.976 1.979 1.973 1.980 1.975 0.005 0.005 0.007 0.005 0.006 0.228 0.225 0.233 63 11.166 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 0.232 64 11.173 0.330 0.238 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.230 0.234 65 11.171 0.332 0.236 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 66 11.174 0.328 0.240 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.232 0.233 67 11.173 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.228 68 11.171 0.342 0.230 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.227 0.230 69 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 0.232 0.229 0.228 70 11.171 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 0.228 0.230 71 11.178 0.338 0.235 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.006 0.005 0.006 0.233 0.232 0.229 72 11.172 0.343 0.230 1.976 1.980 1.973 1.979 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 0.233 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 0.321 0.244 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 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 0.231 91 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 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 1.975 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 0.201 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 2.138 0.477 0.034 0.173 0.279 0.154 0.122 0.061 0.142 0.153 0.128 0.113 0.142 0.158 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1636 MB siesta: ============================== Begin CG move = 129 ============================== outcoor: Atomic coordinates (fractional): 0.48546991 0.42053275 0.37794934 1 1 O 0.48206806 0.91960851 0.37399406 1 2 O 0.98544428 0.15436799 0.38209636 1 3 O 0.99109127 0.64696937 0.37388192 1 4 O 0.65306654 0.16905004 0.37597200 1 5 O 0.64172510 0.67644913 0.38240435 1 6 O 0.82669480 0.42375703 0.38128862 1 7 O 0.82093149 0.91079793 0.37617002 1 8 O 0.14404993 0.43186807 0.37564724 1 9 O 0.14936637 0.91097514 0.37587205 1 10 O 0.31499649 0.17083883 0.37590337 1 11 O 0.30667173 0.66163432 0.37626923 1 12 O 0.65213713 0.33771263 0.36812276 2 13 Zn 0.65061940 0.83620226 0.36584346 2 14 Zn 0.99474868 0.31978496 0.38428407 2 15 Zn 0.98466116 0.82726294 0.36535277 2 16 Zn 0.31822005 0.33856399 0.36720695 2 17 Zn 0.31753613 0.83013491 0.36598407 2 18 Zn 0.48370034 0.08831740 0.36569834 2 19 Zn 0.48550638 0.58742785 0.36782729 2 20 Zn 0.15174725 0.07888951 0.36755112 2 21 Zn -0.06801174 0.49257688 0.34865652 2 22 Zn 0.81816991 0.07946739 0.36771332 2 23 Zn 0.80710467 0.59742328 0.38951438 2 24 Zn 0.64546176 0.33407920 0.32454362 1 25 O 0.65315106 0.82997616 0.32287548 1 26 O 0.97947098 0.34270912 0.32428440 1 27 O 0.98449126 0.83319069 0.32247709 1 28 O 0.31831381 0.33651722 0.32364609 1 29 O 0.31530147 0.83034354 0.32269848 1 30 O 0.48368941 0.08323018 0.32201701 1 31 O 0.48461599 0.58672233 0.32407764 1 32 O 0.14975122 0.08780853 0.32342178 1 33 O 0.14725329 0.58116193 0.32665657 1 34 O 0.81861605 0.08725933 0.32351546 1 35 O 0.82273823 0.57678194 0.31959771 1 36 O 0.80547591 0.40318717 0.30702015 2 37 Zn 0.81747208 0.92083369 0.30962850 2 38 Zn 0.15145818 0.41230768 0.30933466 2 39 Zn 0.15124009 0.92105408 0.30963947 2 40 Zn 0.48335079 0.42069824 0.30966247 2 41 Zn 0.48418136 0.91345336 0.30964048 2 42 Zn 0.65061617 0.16925417 0.30931669 2 43 Zn 0.65232621 0.66327562 0.30911631 2 44 Zn 0.31768693 0.17033644 0.30920478 2 45 Zn 0.31723058 0.66384652 0.30918832 2 46 Zn 0.98403295 0.17217850 0.30967027 2 47 Zn 0.98489818 0.67156685 0.30751296 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 0.15922617 0.58488714 0.36631173 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: 130 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = -0.0000 0.0000 -7.1559 D Electric field for dipole correction = 0.000000 -0.000000 0.001978 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117982.9016 -117982.9031 -117982.9879 0.0179 -5.0809 Dipole moment in unit cell = -0.0000 0.0000 -10.8235 D Electric field for dipole correction = 0.000000 -0.000000 0.002992 Ry/Bohr/e siesta: 2 -117983.7565 -117982.7898 -117982.8764 1.2345 -4.4100 Dipole moment in unit cell = -0.0000 0.0000 -7.2596 D Electric field for dipole correction = 0.000000 -0.000000 0.002007 Ry/Bohr/e siesta: 3 -117982.9009 -117982.9018 -117982.9615 0.0166 -5.0711 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: 4 -117982.9010 -117982.9014 -117982.9859 0.0163 -5.0687 Dipole moment in unit cell = -0.0000 0.0000 -7.2702 D Electric field for dipole correction = 0.000000 -0.000000 0.002009 Ry/Bohr/e siesta: 5 -117982.9005 -117982.9014 -117982.9856 0.0155 -5.0707 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: 6 -117982.9002 -117982.9015 -117982.9860 0.0147 -5.0731 Dipole moment in unit cell = -0.0000 0.0000 -7.2729 D Electric field for dipole correction = 0.000000 -0.000000 0.002010 Ry/Bohr/e siesta: 7 -117982.9002 -117982.9002 -117982.9851 0.0077 -5.0750 Dipole moment in unit cell = -0.0000 0.0000 -7.2717 D Electric field for dipole correction = 0.000000 -0.000000 0.002010 Ry/Bohr/e siesta: 8 -117982.9002 -117982.9000 -117982.9846 0.0063 -5.0757 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: 9 -117982.9001 -117982.8997 -117982.9843 0.0041 -5.0758 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: 10 -117982.9000 -117982.8997 -117982.9843 0.0053 -5.0757 Dipole moment in unit cell = -0.0000 0.0000 -7.2741 D Electric field for dipole correction = 0.000000 -0.000000 0.002011 Ry/Bohr/e siesta: 11 -117982.9001 -117982.8994 -117982.9842 0.0026 -5.0742 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: 12 -117982.9000 -117982.8994 -117982.9840 0.0011 -5.0740 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: 13 -117982.9000 -117982.8995 -117982.9841 0.0010 -5.0742 Dipole moment in unit cell = -0.0000 0.0000 -7.2658 D Electric field for dipole correction = 0.000000 -0.000000 0.002008 Ry/Bohr/e siesta: 14 -117982.9001 -117982.8996 -117982.9843 0.0013 -5.0736 Dipole moment in unit cell = -0.0000 0.0000 -7.2630 D Electric field for dipole correction = 0.000000 -0.000000 0.002007 Ry/Bohr/e siesta: 15 -117982.9000 -117982.8997 -117982.9844 0.0012 -5.0735 Dipole moment in unit cell = -0.0000 0.0000 -7.2622 D Electric field for dipole correction = 0.000000 -0.000000 0.002007 Ry/Bohr/e siesta: 16 -117982.9000 -117982.8997 -117982.9844 0.0005 -5.0734 Dipole moment in unit cell = -0.0000 0.0000 -7.2624 D Electric field for dipole correction = 0.000000 -0.000000 0.002007 Ry/Bohr/e siesta: E_KS(eV) = -117982.8997 siesta: Atomic forces (eV/Ang): 1 -0.014521 0.027267 -0.003725 2 -0.037580 -0.010120 -0.028405 3 0.036573 0.046718 0.005845 4 -0.012809 0.004755 0.080425 5 0.000467 -0.014646 -0.000539 6 0.073713 -0.027187 0.023763 7 0.013693 0.000459 0.027557 8 -0.007207 0.004553 -0.008792 9 0.000712 -0.087908 0.033978 10 0.028574 0.008851 -0.027302 11 -0.000219 0.013526 0.003893 12 -0.175285 -0.124761 -0.076931 13 -0.035532 0.009069 -0.022237 14 -0.014190 0.019691 -0.007213 15 -0.050491 -0.040563 0.009389 16 0.021635 0.048078 0.011633 17 -0.003203 -0.018661 0.024652 18 0.036247 0.011761 -0.047100 19 0.030441 -0.035215 -0.012201 20 -0.054938 -0.018980 0.031451 21 -0.057815 -0.018649 0.001755 22 -0.087099 -0.013183 -0.118551 23 0.011645 -0.023417 -0.013308 24 -0.079921 0.005868 0.035488 25 -0.039810 -0.013515 0.024341 26 -0.020414 0.029647 0.015328 27 -0.029629 0.033045 0.009468 28 0.017651 0.089422 0.031592 29 -0.031827 -0.009158 0.001384 30 0.002877 -0.024699 -0.073681 31 0.019442 0.003263 0.006951 32 0.006915 -0.003850 -0.009688 33 -0.007235 0.032948 0.010813 34 -0.019202 0.030575 0.043085 35 0.003514 0.031934 0.020240 36 0.068301 -0.060512 0.012899 37 0.085503 0.047749 -0.045468 38 -0.019324 0.002372 -0.016223 39 0.003036 0.040305 -0.011107 40 0.029161 0.012932 -0.020767 41 0.037097 -0.001873 0.016632 42 0.016470 -0.012723 0.000064 43 -0.019469 -0.027642 -0.010315 44 -0.014065 -0.017229 0.006972 45 -0.004724 0.018238 0.006821 46 -0.015605 -0.008270 -0.034041 47 0.021536 -0.039387 -0.005839 48 0.017835 -0.060670 0.012715 49 -0.028187 -0.091143 -0.715305 50 0.012508 0.026600 0.281464 51 -0.008802 0.112470 0.415912 52 -0.012538 0.021025 0.275061 53 0.036298 0.062696 0.393248 54 0.002471 -0.039646 0.248792 55 0.057112 0.131957 0.567837 56 0.009275 -0.064845 0.502498 57 -0.016375 0.168617 0.634546 58 0.156102 -0.024039 0.049117 59 -0.039591 0.100355 0.492236 60 -0.119145 -0.144594 0.699645 61 -0.022109 0.012561 0.099044 62 -0.093297 0.086975 0.127806 63 -0.013690 0.009821 0.156316 64 0.052353 0.070555 0.021334 65 0.041366 0.020259 0.108108 66 0.056078 0.038324 -0.077105 67 0.049420 -0.119190 -0.088221 68 0.012107 0.049496 -0.003728 69 0.036845 -0.120085 -0.144436 70 0.005751 0.098141 -0.062075 71 -0.110545 -0.126931 -0.233249 72 -0.016058 -0.007721 -0.003819 73 0.007964 0.010105 -0.053053 74 0.020842 -0.006097 0.004684 75 0.003483 0.008385 -0.056858 76 -0.004437 0.007370 -0.029007 77 -0.006624 0.007740 -0.057324 78 -0.008645 0.000421 -0.011838 79 -0.006622 0.021344 0.012486 80 -0.005782 -0.017249 0.003809 81 0.001034 0.025022 0.026781 82 -0.000532 -0.018143 0.011137 83 0.003419 0.017796 0.010605 84 0.007095 -0.008872 -0.008201 85 0.000161 0.020778 0.098196 86 0.003129 0.045693 0.072925 87 0.001881 0.029323 0.110905 88 0.004710 0.040928 0.090212 89 -0.004195 0.023321 0.108956 90 -0.010458 0.047318 0.105154 91 0.007099 -0.020536 -0.108958 92 0.002612 -0.010853 -0.101338 93 -0.006177 -0.024248 -0.116178 94 -0.006847 -0.014323 -0.100441 95 -0.001594 -0.019678 -0.107435 96 0.003870 -0.007032 -0.093974 97 -0.000883 0.024832 0.151709 98 -0.001007 0.019072 0.156442 99 -0.000252 0.026919 0.155464 100 -0.000217 0.019646 0.159494 101 0.001715 0.024303 0.151917 102 0.002749 0.017730 0.157458 103 0.003213 -0.015931 0.018832 104 0.003768 -0.018865 0.012286 105 -0.001073 -0.016494 0.013328 106 -0.001652 -0.019099 0.009042 107 -0.002042 -0.015015 0.017068 108 -0.001060 -0.018086 0.015477 109 0.000136 -0.172064 -0.166907 110 -0.000169 -0.168720 -0.170331 111 0.001372 -0.170553 -0.167936 112 0.001239 -0.167688 -0.171278 113 -0.002523 -0.170589 -0.168619 114 -0.001810 -0.167981 -0.172217 115 0.000126 0.067374 -0.204525 116 -0.001474 0.072347 -0.203485 117 -0.001952 0.066636 -0.201696 118 -0.001561 0.070716 -0.202821 119 0.001615 0.064817 -0.203770 120 0.001218 0.071510 -0.202131 121 -0.000170 0.067901 -0.342436 122 -0.000122 0.065964 -0.339267 123 0.000547 0.069000 -0.336401 124 0.000563 0.066721 -0.335779 125 -0.000440 0.067187 -0.349919 126 -0.000264 0.064761 -0.350405 127 -0.000061 -0.029984 -0.205430 128 0.000084 -0.030655 -0.207642 129 0.000112 -0.030751 -0.210345 130 -0.000019 -0.031041 -0.209879 131 -0.000051 -0.028848 -0.197086 132 -0.000134 -0.028921 -0.196066 133 0.267573 0.182827 -0.000454 ---------------------------------------- Tot 0.050749 0.119353 -1.026338 ---------------------------------------- Max 0.715305 Res 0.116349 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.267573 constrained Stress-tensor-Voigt (kbar): -18.15 -17.29 -8.75 -0.15 -0.50 -0.00 (Free)E + p*V (eV/cell) -117934.2528 Target enthalpy (eV/cell) -117982.9844 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 1.849 -0.027 1.632 1.893 1.671 -0.077 -0.139 -0.078 0.007 0.006 0.004 0.006 0.006 2 6.735 1.847 -0.025 1.648 1.876 1.648 -0.077 -0.133 -0.076 0.006 0.006 0.003 0.006 0.007 3 6.758 1.849 -0.029 1.651 1.913 1.631 -0.071 -0.133 -0.080 0.007 0.005 0.004 0.005 0.007 4 6.773 1.809 -0.022 1.717 1.805 1.728 -0.097 -0.097 -0.096 0.008 0.006 0.004 0.003 0.005 5 6.737 1.851 -0.027 1.655 1.895 1.624 -0.077 -0.136 -0.076 0.006 0.006 0.003 0.006 0.006 6 6.762 1.846 -0.029 1.656 1.877 1.670 -0.082 -0.126 -0.077 0.007 0.005 0.004 0.005 0.006 7 6.786 1.876 -0.048 1.702 1.799 1.728 -0.096 -0.109 -0.100 0.007 0.006 0.005 0.006 0.008 8 6.751 1.852 -0.029 1.666 1.897 1.630 -0.081 -0.138 -0.074 0.007 0.006 0.004 0.006 0.006 9 6.768 1.790 -0.012 1.720 1.832 1.689 -0.089 -0.099 -0.088 0.003 0.004 0.003 0.005 0.009 10 6.743 1.847 -0.025 1.678 1.880 1.624 -0.079 -0.136 -0.075 0.006 0.006 0.004 0.006 0.007 11 6.737 1.850 -0.027 1.656 1.899 1.621 -0.076 -0.138 -0.077 0.006 0.006 0.003 0.006 0.007 12 6.781 1.794 -0.012 1.680 1.846 1.710 -0.078 -0.101 -0.084 0.007 0.005 0.004 0.005 0.004 25 6.804 1.860 -0.043 1.758 1.748 1.750 -0.101 -0.107 -0.096 0.007 0.008 0.006 0.008 0.006 26 6.797 1.861 -0.042 1.744 1.752 1.756 -0.099 -0.107 -0.101 0.006 0.007 0.005 0.008 0.007 27 6.799 1.871 -0.047 1.722 1.806 1.729 -0.104 -0.116 -0.097 0.009 0.006 0.007 0.006 0.006 28 6.809 1.858 -0.042 1.748 1.762 1.760 -0.098 -0.109 -0.104 0.006 0.008 0.005 0.008 0.007 29 6.806 1.858 -0.041 1.753 1.759 1.751 -0.101 -0.109 -0.098 0.007 0.008 0.006 0.008 0.006 30 6.799 1.857 -0.039 1.746 1.758 1.752 -0.099 -0.108 -0.101 0.006 0.008 0.005 0.008 0.007 31 6.794 1.860 -0.040 1.749 1.748 1.750 -0.100 -0.107 -0.099 0.006 0.008 0.005 0.007 0.006 32 6.801 1.857 -0.040 1.751 1.763 1.743 -0.100 -0.108 -0.098 0.007 0.007 0.006 0.008 0.006 33 6.792 1.860 -0.040 1.745 1.755 1.741 -0.097 -0.107 -0.098 0.006 0.007 0.005 0.007 0.006 34 6.775 1.821 -0.025 1.772 1.711 1.760 -0.102 -0.085 -0.106 0.006 0.004 0.007 0.005 0.006 35 6.792 1.860 -0.040 1.743 1.756 1.743 -0.097 -0.108 -0.098 0.006 0.007 0.005 0.007 0.006 36 6.812 1.859 -0.045 1.741 1.819 1.728 -0.106 -0.113 -0.102 0.007 0.006 0.006 0.006 0.008 49 6.838 1.857 -0.046 1.779 1.759 1.773 -0.109 -0.102 -0.109 0.007 0.008 0.006 0.008 0.007 50 6.819 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.821 1.855 -0.042 1.767 1.752 1.768 -0.104 -0.103 -0.105 0.007 0.008 0.006 0.008 0.007 52 6.819 1.855 -0.042 1.768 1.753 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.818 1.855 -0.042 1.766 1.754 1.764 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 54 6.819 1.855 -0.042 1.768 1.753 1.763 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.811 1.856 -0.041 1.755 1.757 1.761 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.815 1.855 -0.041 1.757 1.763 1.759 -0.102 -0.109 -0.102 0.007 0.008 0.006 0.008 0.007 57 6.810 1.856 -0.041 1.757 1.755 1.759 -0.101 -0.107 -0.101 0.006 0.007 0.006 0.008 0.007 58 6.828 1.856 -0.043 1.770 1.758 1.770 -0.106 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 59 6.813 1.856 -0.041 1.757 1.758 1.760 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 60 6.812 1.855 -0.041 1.761 1.753 1.760 -0.102 -0.107 -0.101 0.007 0.008 0.006 0.007 0.007 73 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 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 1.765 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 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 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 1.748 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 1.748 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 1.768 -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 1.748 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 1.766 1.749 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 1.749 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 1.773 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 1.736 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 11.150 0.357 0.223 1.966 1.978 1.968 1.979 1.959 0.009 0.007 0.009 0.007 0.009 0.229 0.227 0.222 14 11.139 0.320 0.249 1.960 1.971 1.962 1.972 1.956 0.010 0.009 0.011 0.010 0.010 0.228 0.239 0.233 15 11.163 0.415 0.226 1.967 1.982 1.968 1.989 1.964 0.011 0.006 0.003 0.003 0.009 0.234 0.181 0.205 16 11.133 0.324 0.244 1.955 1.979 1.966 1.974 1.968 0.010 0.007 0.010 0.008 0.010 0.216 0.230 0.232 17 11.135 0.332 0.240 1.963 1.977 1.967 1.979 1.959 0.010 0.008 0.010 0.007 0.010 0.224 0.228 0.223 18 11.115 0.303 0.257 1.953 1.977 1.963 1.974 1.960 0.011 0.008 0.011 0.008 0.010 0.222 0.230 0.228 19 11.135 0.328 0.244 1.952 1.975 1.960 1.973 1.957 0.011 0.009 0.011 0.009 0.011 0.230 0.233 0.230 20 11.131 0.318 0.246 1.971 1.975 1.972 1.977 1.952 0.009 0.007 0.010 0.007 0.010 0.224 0.232 0.223 21 11.140 0.332 0.242 1.947 1.974 1.966 1.974 1.964 0.010 0.009 0.011 0.008 0.011 0.233 0.235 0.224 22 11.141 0.102 0.401 1.975 1.976 1.980 1.975 1.977 0.006 0.007 0.005 0.005 0.006 0.252 0.242 0.232 23 11.140 0.335 0.239 1.950 1.974 1.967 1.974 1.963 0.010 0.009 0.011 0.008 0.011 0.230 0.234 0.225 24 11.155 0.431 0.213 1.970 1.986 1.971 1.981 1.969 0.009 0.004 0.002 0.006 0.011 0.213 0.167 0.223 37 11.191 0.279 0.291 1.977 1.979 1.969 1.976 1.973 0.004 0.004 0.006 0.005 0.006 0.237 0.243 0.243 38 11.180 0.365 0.221 1.973 1.978 1.972 1.980 1.975 0.006 0.006 0.008 0.005 0.006 0.233 0.224 0.229 39 11.179 0.342 0.239 1.976 1.978 1.973 1.977 1.976 0.005 0.005 0.008 0.006 0.006 0.224 0.223 0.242 40 11.181 0.364 0.220 1.972 1.978 1.972 1.980 1.975 0.006 0.006 0.008 0.005 0.006 0.233 0.225 0.229 41 11.185 0.356 0.228 1.976 1.977 1.974 1.978 1.973 0.006 0.006 0.008 0.005 0.006 0.232 0.227 0.235 42 11.177 0.364 0.220 1.974 1.979 1.973 1.979 1.974 0.006 0.005 0.008 0.005 0.007 0.231 0.223 0.230 43 11.194 0.372 0.219 1.974 1.978 1.974 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.232 0.224 0.237 44 11.184 0.372 0.215 1.975 1.979 1.974 1.979 1.971 0.006 0.005 0.008 0.006 0.007 0.231 0.227 0.229 45 11.188 0.375 0.216 1.974 1.978 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.231 0.222 0.234 46 11.181 0.370 0.220 1.977 1.978 1.972 1.977 1.973 0.006 0.006 0.009 0.007 0.006 0.234 0.219 0.227 47 11.204 0.386 0.211 1.973 1.980 1.974 1.979 1.976 0.006 0.005 0.008 0.006 0.006 0.225 0.229 0.239 48 11.167 0.328 0.245 1.977 1.977 1.972 1.979 1.974 0.006 0.006 0.007 0.006 0.005 0.238 0.224 0.223 61 11.172 0.333 0.236 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.229 0.233 62 11.157 0.319 0.242 1.976 1.979 1.973 1.980 1.975 0.005 0.005 0.007 0.005 0.006 0.228 0.225 0.233 63 11.166 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 0.232 64 11.173 0.330 0.238 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.230 0.234 65 11.171 0.332 0.236 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 66 11.174 0.328 0.240 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.232 0.234 67 11.173 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.228 68 11.171 0.342 0.230 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.227 0.230 69 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 0.232 0.229 0.228 70 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 0.230 0.228 0.230 71 11.178 0.338 0.235 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.006 0.005 0.006 0.233 0.232 0.229 72 11.172 0.342 0.230 1.976 1.980 1.973 1.979 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 0.233 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 0.321 0.244 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 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 0.231 91 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 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 1.975 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 0.201 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 2.141 0.479 0.033 0.173 0.280 0.154 0.122 0.061 0.143 0.154 0.128 0.113 0.142 0.158 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1638 MB siesta: ============================== Begin CG move = 130 ============================== outcoor: Atomic coordinates (fractional): 0.48529488 0.42058865 0.37793701 1 1 O 0.48201842 0.91962832 0.37401293 1 2 O 0.98547419 0.15451423 0.38212445 1 3 O 0.99110001 0.64722645 0.37399115 1 4 O 0.65307766 0.16905679 0.37593893 1 5 O 0.64162438 0.67648622 0.38242340 1 6 O 0.82668063 0.42384233 0.38128677 1 7 O 0.82086299 0.91092980 0.37613021 1 8 O 0.14394436 0.43178794 0.37566098 1 9 O 0.14957678 0.91118364 0.37588394 1 10 O 0.31506348 0.17077931 0.37590151 1 11 O 0.30638555 0.66124797 0.37625600 1 12 O 0.65198099 0.33777243 0.36811867 2 13 Zn 0.65053760 0.83630387 0.36584321 2 14 Zn 0.99447592 0.31980830 0.38428647 2 15 Zn 0.98479388 0.82752206 0.36538180 2 16 Zn 0.31805394 0.33850385 0.36722688 2 17 Zn 0.31766564 0.83000780 0.36625591 2 18 Zn 0.48377745 0.08823011 0.36568268 2 19 Zn 0.48533430 0.58739373 0.36783838 2 20 Zn 0.15155806 0.07893151 0.36755054 2 21 Zn -0.06815356 0.49274292 0.34860254 2 22 Zn 0.81823756 0.07950475 0.36769929 2 23 Zn 0.80678685 0.59747977 0.38942583 2 24 Zn 0.64552833 0.33420787 0.32455931 1 25 O 0.65310041 0.83009000 0.32290059 1 26 O 0.97970363 0.34300726 0.32431374 1 27 O 0.98461715 0.83381004 0.32254345 1 28 O 0.31812327 0.33670495 0.32365327 1 29 O 0.31540313 0.83031873 0.32276811 1 30 O 0.48373881 0.08326716 0.32199953 1 31 O 0.48457951 0.58678072 0.32407611 1 32 O 0.14986031 0.08809295 0.32344782 1 33 O 0.14693626 0.58187156 0.32671114 1 34 O 0.81869632 0.08758760 0.32353412 1 35 O 0.82298995 0.57653391 0.31950784 1 36 O 0.80573574 0.40321696 0.30698882 2 37 Zn 0.81742108 0.92094149 0.30962748 2 38 Zn 0.15149923 0.41267393 0.30932958 2 39 Zn 0.15155088 0.92119562 0.30964764 2 40 Zn 0.48345790 0.42071046 0.30968469 2 41 Zn 0.48413749 0.91341426 0.30965283 2 42 Zn 0.65056806 0.16927354 0.30931087 2 43 Zn 0.65233720 0.66323645 0.30914025 2 44 Zn 0.31773908 0.17050730 0.30921063 2 45 Zn 0.31728368 0.66406428 0.30915056 2 46 Zn 0.98417776 0.17219684 0.30966585 2 47 Zn 0.98493132 0.67180639 0.30755490 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 0.15944206 0.58515237 0.36630801 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: 131 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = -0.0000 0.0000 -7.3573 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 -117982.9044 -117982.8988 -117982.9835 0.0194 -5.0679 Dipole moment in unit cell = -0.0000 0.0000 -4.9954 D Electric field for dipole correction = 0.000000 -0.000000 0.001381 Ry/Bohr/e siesta: 2 -117984.1976 -117982.8932 -117982.9769 0.1588 -5.0242 Dipole moment in unit cell = -0.0000 0.0000 -7.3135 D Electric field for dipole correction = 0.000000 -0.000000 0.002021 Ry/Bohr/e siesta: 3 -117982.9035 -117982.8994 -117982.9368 0.0185 -5.0723 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: 4 -117982.9031 -117982.8996 -117982.9838 0.0180 -5.0749 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: 5 -117982.9027 -117982.8998 -117982.9843 0.0167 -5.0746 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: 6 -117982.9024 -117982.9004 -117982.9852 0.0144 -5.0762 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: 7 -117982.9030 -117982.9015 -117982.9868 0.0057 -5.0736 Dipole moment in unit cell = -0.0000 0.0000 -7.2531 D Electric field for dipole correction = 0.000000 -0.000000 0.002005 Ry/Bohr/e siesta: 8 -117982.9029 -117982.9016 -117982.9864 0.0052 -5.0745 Dipole moment in unit cell = -0.0000 0.0000 -7.2598 D Electric field for dipole correction = 0.000000 -0.000000 0.002007 Ry/Bohr/e siesta: 9 -117982.9026 -117982.9018 -117982.9868 0.0042 -5.0741 Dipole moment in unit cell = -0.0000 0.0000 -7.2615 D Electric field for dipole correction = 0.000000 -0.000000 0.002007 Ry/Bohr/e siesta: 10 -117982.9026 -117982.9020 -117982.9870 0.0015 -5.0743 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: 11 -117982.9026 -117982.9020 -117982.9870 0.0010 -5.0736 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: 12 -117982.9024 -117982.9020 -117982.9868 0.0010 -5.0745 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: 13 -117982.9025 -117982.9021 -117982.9870 0.0012 -5.0749 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: 14 -117982.9024 -117982.9022 -117982.9870 0.0004 -5.0753 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: E_KS(eV) = -117982.9023 siesta: Atomic forces (eV/Ang): 1 -0.006376 0.011515 -0.000318 2 -0.020974 -0.006900 -0.018102 3 0.021980 0.015326 0.000539 4 0.005968 -0.004914 0.038857 5 0.000401 -0.008446 0.005194 6 0.026660 -0.005585 0.004441 7 -0.000467 -0.002080 0.011612 8 -0.006151 -0.005780 0.000668 9 0.009383 -0.029159 0.011777 10 0.010112 -0.009992 -0.017067 11 -0.003112 0.006585 0.000949 12 -0.050440 -0.030235 -0.027244 13 -0.013838 0.006177 -0.016569 14 -0.000257 0.003935 -0.003317 15 -0.010149 -0.014588 0.005216 16 0.008178 0.011354 0.014790 17 0.000123 -0.008225 -0.001186 18 0.017741 0.003063 -0.099103 19 0.016842 -0.011772 -0.006523 20 -0.018906 -0.008458 0.021165 21 -0.026701 0.002185 0.001707 22 -0.044744 -0.001165 -0.052420 23 0.009051 -0.009857 -0.008703 24 0.001447 -0.005885 0.023537 25 -0.020618 -0.012039 0.011180 26 -0.007486 0.011485 0.005239 27 -0.031782 0.009879 -0.007676 28 0.004298 0.049500 0.002914 29 -0.009901 -0.010215 -0.002612 30 -0.002331 -0.014036 -0.047281 31 0.011475 0.002697 0.009692 32 0.003859 -0.003686 -0.008411 33 -0.008850 0.007807 0.003302 34 0.008556 -0.012991 0.006135 35 -0.000866 0.003001 0.008451 36 0.037634 -0.001013 0.023023 37 0.047752 0.008927 -0.023182 38 -0.019243 -0.005673 -0.010686 39 -0.000279 0.008389 -0.001558 40 0.007111 0.003243 -0.011725 41 0.016590 -0.001701 0.006775 42 0.011533 -0.006501 -0.001037 43 -0.005906 -0.014717 -0.003744 44 -0.004996 -0.006975 0.001590 45 -0.003757 0.000900 0.001121 46 -0.019557 -0.021108 -0.001214 47 0.002700 -0.022765 0.000985 48 0.013063 -0.033633 -0.005204 49 -0.027807 -0.092973 -0.738464 50 0.012193 0.027617 0.285632 51 -0.008675 0.116553 0.415769 52 -0.011178 0.021995 0.280191 53 0.035902 0.062818 0.399067 54 0.002232 -0.040709 0.251894 55 0.057689 0.132178 0.566919 56 0.009110 -0.064000 0.509350 57 -0.015704 0.169362 0.635138 58 0.157102 -0.019146 0.065884 59 -0.039737 0.101292 0.493233 60 -0.119883 -0.143573 0.694634 61 -0.022680 0.013579 0.098332 62 -0.092236 0.089375 0.129873 63 -0.014333 0.009523 0.157151 64 0.055543 0.068353 0.021520 65 0.042752 0.020999 0.107241 66 0.052145 0.039349 -0.078297 67 0.051609 -0.119477 -0.087477 68 0.013191 0.052243 -0.006062 69 0.036827 -0.120401 -0.146191 70 0.006085 0.096164 -0.061595 71 -0.111946 -0.126639 -0.233338 72 -0.017114 -0.009099 -0.003503 73 0.008205 0.010069 -0.052530 74 0.020984 -0.006294 0.004377 75 0.003409 0.008258 -0.056940 76 -0.005108 0.007767 -0.028864 77 -0.006761 0.007521 -0.056947 78 -0.008102 0.000658 -0.011354 79 -0.007068 0.021499 0.012507 80 -0.006008 -0.017583 0.004568 81 0.001359 0.024833 0.027451 82 -0.000345 -0.017635 0.011342 83 0.003614 0.017684 0.010357 84 0.007214 -0.008675 -0.008231 85 0.000134 0.020712 0.097881 86 0.002888 0.045691 0.073122 87 0.002074 0.029433 0.110901 88 0.004831 0.040793 0.089505 89 -0.004369 0.023471 0.108897 90 -0.010348 0.047298 0.105371 91 0.007295 -0.020560 -0.109233 92 0.002418 -0.010875 -0.101653 93 -0.006487 -0.024062 -0.116227 94 -0.006913 -0.014502 -0.100666 95 -0.001488 -0.019728 -0.107316 96 0.004124 -0.006913 -0.094043 97 -0.000940 0.024762 0.151663 98 -0.001050 0.019084 0.156458 99 -0.000234 0.026894 0.155489 100 -0.000153 0.019654 0.159435 101 0.001732 0.024234 0.151816 102 0.002725 0.017727 0.157340 103 0.003262 -0.015948 0.018741 104 0.003780 -0.018799 0.012191 105 -0.001096 -0.016485 0.013214 106 -0.001714 -0.019080 0.008961 107 -0.002054 -0.014992 0.017038 108 -0.001018 -0.018052 0.015448 109 0.000165 -0.172032 -0.166813 110 -0.000124 -0.168725 -0.170255 111 0.001386 -0.170520 -0.167896 112 0.001213 -0.167668 -0.171238 113 -0.002562 -0.170575 -0.168556 114 -0.001828 -0.167974 -0.172097 115 0.000093 0.067382 -0.204512 116 -0.001511 0.072324 -0.203439 117 -0.001951 0.066632 -0.201620 118 -0.001545 0.070695 -0.202747 119 0.001641 0.064819 -0.203714 120 0.001239 0.071503 -0.202130 121 -0.000180 0.067851 -0.342684 122 -0.000131 0.065907 -0.339497 123 0.000551 0.068947 -0.336644 124 0.000574 0.066675 -0.336015 125 -0.000442 0.067134 -0.350161 126 -0.000248 0.064712 -0.350636 127 -0.000060 -0.029940 -0.205121 128 0.000085 -0.030614 -0.207333 129 0.000114 -0.030708 -0.210036 130 -0.000019 -0.030999 -0.209571 131 -0.000052 -0.028803 -0.196774 132 -0.000134 -0.028878 -0.195756 133 0.079047 0.056576 -0.000705 ---------------------------------------- Tot 0.089968 -0.017161 -1.082997 ---------------------------------------- Max 0.738464 Res 0.114146 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.099103 constrained Stress-tensor-Voigt (kbar): -18.22 -17.27 -8.71 -0.15 -0.50 -0.03 (Free)E + p*V (eV/cell) -117934.2344 Target enthalpy (eV/cell) -117982.9871 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 1.849 -0.027 1.633 1.893 1.671 -0.077 -0.140 -0.078 0.007 0.006 0.004 0.006 0.006 2 6.736 1.846 -0.025 1.648 1.878 1.648 -0.077 -0.133 -0.076 0.006 0.006 0.003 0.006 0.007 3 6.758 1.849 -0.029 1.651 1.913 1.632 -0.071 -0.134 -0.080 0.007 0.005 0.004 0.005 0.007 4 6.771 1.809 -0.021 1.716 1.805 1.726 -0.096 -0.098 -0.095 0.008 0.006 0.004 0.003 0.005 5 6.737 1.851 -0.027 1.655 1.895 1.624 -0.077 -0.136 -0.075 0.006 0.006 0.003 0.006 0.006 6 6.762 1.846 -0.029 1.656 1.877 1.670 -0.082 -0.126 -0.077 0.007 0.005 0.004 0.005 0.006 7 6.785 1.876 -0.048 1.702 1.800 1.728 -0.096 -0.109 -0.100 0.007 0.006 0.005 0.006 0.008 8 6.751 1.852 -0.029 1.666 1.896 1.631 -0.081 -0.138 -0.074 0.007 0.006 0.004 0.006 0.006 9 6.766 1.790 -0.012 1.718 1.833 1.688 -0.088 -0.099 -0.088 0.003 0.004 0.003 0.005 0.008 10 6.744 1.846 -0.025 1.678 1.881 1.625 -0.079 -0.136 -0.075 0.006 0.006 0.004 0.006 0.007 11 6.737 1.850 -0.027 1.656 1.899 1.621 -0.076 -0.138 -0.077 0.006 0.006 0.003 0.006 0.007 12 6.786 1.795 -0.013 1.682 1.847 1.714 -0.079 -0.101 -0.085 0.007 0.005 0.004 0.005 0.004 25 6.803 1.860 -0.043 1.759 1.748 1.750 -0.101 -0.107 -0.096 0.007 0.008 0.006 0.008 0.006 26 6.797 1.861 -0.042 1.744 1.752 1.756 -0.099 -0.107 -0.101 0.006 0.007 0.005 0.008 0.007 27 6.799 1.871 -0.047 1.722 1.806 1.729 -0.104 -0.116 -0.097 0.009 0.006 0.007 0.006 0.006 28 6.808 1.858 -0.041 1.748 1.761 1.759 -0.098 -0.109 -0.103 0.006 0.008 0.005 0.008 0.007 29 6.806 1.858 -0.041 1.753 1.759 1.751 -0.101 -0.109 -0.098 0.007 0.008 0.006 0.008 0.006 30 6.797 1.857 -0.039 1.745 1.758 1.750 -0.098 -0.108 -0.101 0.006 0.008 0.005 0.008 0.007 31 6.794 1.860 -0.040 1.749 1.749 1.750 -0.100 -0.107 -0.099 0.006 0.008 0.005 0.007 0.006 32 6.801 1.857 -0.040 1.751 1.763 1.742 -0.100 -0.108 -0.098 0.007 0.007 0.006 0.008 0.006 33 6.792 1.860 -0.040 1.746 1.755 1.740 -0.097 -0.107 -0.098 0.006 0.007 0.005 0.007 0.006 34 6.776 1.821 -0.025 1.772 1.712 1.760 -0.102 -0.086 -0.106 0.006 0.004 0.007 0.005 0.006 35 6.792 1.860 -0.040 1.744 1.756 1.743 -0.097 -0.107 -0.098 0.006 0.007 0.005 0.007 0.006 36 6.813 1.859 -0.045 1.741 1.818 1.729 -0.106 -0.113 -0.102 0.007 0.006 0.006 0.006 0.008 49 6.839 1.857 -0.046 1.780 1.759 1.773 -0.109 -0.102 -0.109 0.007 0.008 0.006 0.008 0.007 50 6.819 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.821 1.855 -0.042 1.767 1.752 1.768 -0.104 -0.103 -0.105 0.007 0.008 0.006 0.008 0.007 52 6.819 1.855 -0.042 1.768 1.753 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.818 1.855 -0.042 1.766 1.754 1.764 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 54 6.819 1.855 -0.042 1.768 1.753 1.763 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.812 1.856 -0.041 1.755 1.757 1.761 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.815 1.855 -0.041 1.757 1.763 1.759 -0.102 -0.109 -0.101 0.007 0.008 0.006 0.008 0.007 57 6.810 1.856 -0.041 1.757 1.755 1.759 -0.101 -0.107 -0.101 0.006 0.007 0.006 0.008 0.007 58 6.828 1.856 -0.043 1.770 1.758 1.770 -0.106 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.813 1.856 -0.041 1.757 1.758 1.760 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 60 6.812 1.855 -0.041 1.761 1.753 1.760 -0.102 -0.107 -0.101 0.007 0.008 0.006 0.008 0.007 73 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 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 1.765 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 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 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 -0.042 1.766 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 1.748 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 1.768 -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 1.748 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 1.766 1.749 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 1.749 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 1.773 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 1.736 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 11.150 0.357 0.223 1.966 1.978 1.968 1.979 1.959 0.009 0.007 0.009 0.007 0.009 0.229 0.227 0.222 14 11.139 0.319 0.249 1.960 1.971 1.962 1.972 1.956 0.010 0.009 0.011 0.010 0.010 0.227 0.240 0.233 15 11.162 0.415 0.226 1.967 1.982 1.968 1.989 1.964 0.011 0.006 0.004 0.003 0.009 0.234 0.181 0.205 16 11.133 0.324 0.244 1.955 1.979 1.966 1.974 1.968 0.010 0.007 0.010 0.008 0.010 0.216 0.230 0.232 17 11.136 0.332 0.240 1.963 1.976 1.967 1.979 1.959 0.010 0.008 0.010 0.007 0.010 0.224 0.228 0.223 18 11.115 0.305 0.256 1.953 1.977 1.963 1.975 1.960 0.011 0.008 0.010 0.008 0.010 0.221 0.230 0.227 19 11.135 0.328 0.244 1.952 1.975 1.960 1.973 1.957 0.011 0.009 0.011 0.009 0.011 0.230 0.234 0.230 20 11.131 0.317 0.246 1.971 1.975 1.972 1.977 1.952 0.009 0.007 0.010 0.007 0.010 0.224 0.231 0.222 21 11.139 0.332 0.242 1.947 1.974 1.966 1.973 1.964 0.010 0.009 0.011 0.008 0.011 0.233 0.235 0.224 22 11.142 0.103 0.400 1.975 1.976 1.980 1.975 1.977 0.006 0.007 0.005 0.005 0.006 0.252 0.242 0.232 23 11.140 0.334 0.239 1.950 1.974 1.966 1.974 1.963 0.010 0.009 0.011 0.008 0.011 0.230 0.234 0.225 24 11.155 0.431 0.213 1.970 1.986 1.970 1.981 1.968 0.009 0.003 0.002 0.006 0.011 0.213 0.168 0.223 37 11.190 0.278 0.291 1.977 1.979 1.969 1.976 1.973 0.004 0.004 0.006 0.005 0.006 0.237 0.243 0.243 38 11.181 0.365 0.220 1.973 1.978 1.972 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.233 0.224 0.229 39 11.180 0.343 0.239 1.976 1.978 1.973 1.977 1.976 0.005 0.005 0.008 0.006 0.006 0.224 0.223 0.242 40 11.181 0.365 0.220 1.972 1.978 1.972 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.233 0.225 0.229 41 11.185 0.356 0.228 1.976 1.977 1.974 1.978 1.973 0.006 0.006 0.008 0.005 0.006 0.232 0.227 0.235 42 11.177 0.364 0.220 1.974 1.979 1.973 1.979 1.974 0.006 0.005 0.008 0.005 0.007 0.231 0.223 0.230 43 11.194 0.372 0.219 1.974 1.978 1.974 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.232 0.224 0.237 44 11.185 0.373 0.214 1.975 1.979 1.974 1.979 1.971 0.006 0.005 0.008 0.006 0.007 0.231 0.227 0.229 45 11.188 0.375 0.216 1.974 1.978 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.231 0.222 0.234 46 11.181 0.370 0.220 1.977 1.978 1.972 1.977 1.973 0.006 0.006 0.009 0.007 0.006 0.234 0.219 0.227 47 11.204 0.386 0.211 1.973 1.980 1.974 1.978 1.976 0.006 0.005 0.008 0.006 0.006 0.225 0.229 0.239 48 11.167 0.329 0.244 1.977 1.977 1.972 1.979 1.974 0.006 0.006 0.007 0.006 0.005 0.238 0.224 0.222 61 11.172 0.333 0.236 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.229 0.233 62 11.157 0.319 0.242 1.976 1.979 1.973 1.980 1.975 0.005 0.005 0.007 0.005 0.006 0.228 0.225 0.233 63 11.166 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 0.232 64 11.173 0.330 0.238 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.230 0.234 65 11.171 0.332 0.236 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 66 11.174 0.328 0.240 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.232 0.233 67 11.173 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.228 68 11.171 0.342 0.230 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.227 0.230 69 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 0.232 0.229 0.228 70 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 0.230 0.228 0.230 71 11.178 0.338 0.235 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.006 0.005 0.006 0.233 0.232 0.229 72 11.172 0.343 0.230 1.976 1.980 1.973 1.979 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 0.233 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 0.321 0.244 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 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 0.231 91 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 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 1.975 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 0.201 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 2.138 0.477 0.034 0.173 0.279 0.154 0.122 0.061 0.142 0.153 0.128 0.113 0.142 0.158 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 48. Mean atomic displacement = 0.0036 * Maximum dynamic memory allocated = 1641 MB siesta: ============================== Begin CG move = 131 ============================== outcoor: Atomic coordinates (fractional): 0.48538241 0.42060234 0.37794520 1 1 O 0.48194266 0.91958327 0.37398071 1 2 O 0.98556887 0.15448280 0.38210561 1 3 O 0.99112529 0.64702640 0.37395681 1 4 O 0.65307208 0.16901373 0.37596730 1 5 O 0.64183393 0.67643520 0.38241494 1 6 O 0.82668797 0.42377391 0.38130035 1 7 O 0.82087806 0.91081237 0.37615844 1 8 O 0.14406658 0.43171080 0.37566396 1 9 O 0.14948440 0.91099409 0.37585763 1 10 O 0.31500084 0.17085039 0.37590380 1 11 O 0.30631866 0.66137763 0.37623628 1 12 O 0.65201630 0.33775916 0.36810394 2 13 Zn 0.65059280 0.83625151 0.36583987 2 14 Zn 0.99461121 0.31972586 0.38429034 2 15 Zn 0.98474505 0.82739454 0.36537740 2 16 Zn 0.31816942 0.33850804 0.36721185 2 17 Zn 0.31766922 0.83010959 0.36596297 2 18 Zn 0.48381254 0.08823695 0.36568659 2 19 Zn 0.48535404 0.58737887 0.36785314 2 20 Zn 0.15154871 0.07891241 0.36755275 2 21 Zn -0.06829035 0.49262284 0.34858431 2 22 Zn 0.81823829 0.07943412 0.36769977 2 23 Zn 0.80701415 0.59741397 0.38951199 2 24 Zn 0.64537411 0.33406420 0.32456031 1 25 O 0.65309613 0.83006350 0.32288878 1 26 O 0.97937600 0.34284606 0.32428532 1 27 O 0.98455268 0.83360688 0.32250066 1 28 O 0.31820302 0.33652875 0.32364554 1 29 O 0.31532062 0.83027208 0.32266987 1 30 O 0.48376488 0.08325385 0.32202188 1 31 O 0.48462499 0.58672360 0.32406825 1 32 O 0.14973845 0.08793181 0.32343332 1 33 O 0.14720033 0.58132195 0.32667991 1 34 O 0.81863628 0.08737431 0.32353018 1 35 O 0.82301345 0.57670077 0.31959436 1 36 O 0.80580673 0.40323694 0.30698591 2 37 Zn 0.81735534 0.92084118 0.30961686 2 38 Zn 0.15146939 0.41245888 0.30933144 2 39 Zn 0.15137335 0.92111251 0.30962957 2 40 Zn 0.48347093 0.42069428 0.30967651 2 41 Zn 0.48422834 0.91341174 0.30964319 2 42 Zn 0.65057032 0.16919326 0.30931092 2 43 Zn 0.65230339 0.66323182 0.30912539 2 44 Zn 0.31768331 0.17039328 0.30920777 2 45 Zn 0.31714433 0.66381780 0.30917538 2 46 Zn 0.98409182 0.17208069 0.30966995 2 47 Zn 0.98497697 0.67148793 0.30752039 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 0.15970768 0.58522617 0.36630983 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: 132 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = -0.0000 0.0000 -7.2754 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 -117982.9041 -117982.9047 -117982.9895 0.0112 -5.0771 Dipole moment in unit cell = -0.0000 0.0000 -7.5137 D Electric field for dipole correction = 0.000000 -0.000000 0.002077 Ry/Bohr/e siesta: 2 -117982.9147 -117982.9006 -117982.9857 0.0516 -5.0437 Dipole moment in unit cell = -0.0000 0.0000 -7.2968 D Electric field for dipole correction = 0.000000 -0.000000 0.002017 Ry/Bohr/e siesta: 3 -117982.9044 -117982.9044 -117982.9842 0.0100 -5.0743 Dipole moment in unit cell = -0.0000 0.0000 -7.2920 D Electric field for dipole correction = 0.000000 -0.000000 0.002016 Ry/Bohr/e siesta: 4 -117982.9044 -117982.9045 -117982.9891 0.0097 -5.0747 Dipole moment in unit cell = -0.0000 0.0000 -7.2735 D Electric field for dipole correction = 0.000000 -0.000000 0.002010 Ry/Bohr/e siesta: 5 -117982.9043 -117982.9044 -117982.9891 0.0054 -5.0753 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: 6 -117982.9045 -117982.9042 -117982.9890 0.0034 -5.0741 Dipole moment in unit cell = -0.0000 0.0000 -7.2735 D Electric field for dipole correction = 0.000000 -0.000000 0.002010 Ry/Bohr/e siesta: 7 -117982.9044 -117982.9042 -117982.9888 0.0027 -5.0753 Dipole moment in unit cell = -0.0000 0.0000 -7.2713 D Electric field for dipole correction = 0.000000 -0.000000 0.002010 Ry/Bohr/e siesta: 8 -117982.9044 -117982.9042 -117982.9889 0.0017 -5.0756 Dipole moment in unit cell = -0.0000 0.0000 -7.2707 D Electric field for dipole correction = 0.000000 -0.000000 0.002010 Ry/Bohr/e siesta: 9 -117982.9043 -117982.9042 -117982.9889 0.0009 -5.0756 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: 10 -117982.9042 -117982.9042 -117982.9890 0.0008 -5.0755 Dipole moment in unit cell = -0.0000 0.0000 -7.2782 D Electric field for dipole correction = 0.000000 -0.000000 0.002012 Ry/Bohr/e siesta: 11 -117982.9043 -117982.9042 -117982.9890 0.0008 -5.0748 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: 12 -117982.9042 -117982.9041 -117982.9889 0.0004 -5.0746 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: E_KS(eV) = -117982.9041 siesta: Atomic forces (eV/Ang): 1 -0.011500 0.009924 -0.000369 2 -0.016860 -0.012153 -0.021712 3 0.005003 0.007812 0.003709 4 0.016853 -0.000750 0.041096 5 0.007581 -0.005474 0.000093 6 0.024370 -0.016736 0.004594 7 0.006767 -0.002606 0.012307 8 -0.002818 0.005815 -0.003348 9 0.010449 -0.009129 0.006334 10 0.038235 0.008399 -0.024650 11 0.004061 -0.010093 -0.001718 12 0.004096 0.004325 -0.026304 13 -0.014224 0.001650 -0.009960 14 -0.015830 0.009441 0.001462 15 -0.028350 0.021652 0.002806 16 0.004531 0.016667 0.005023 17 -0.008799 -0.003977 0.019758 18 -0.004357 -0.004682 -0.043970 19 0.005010 -0.011902 -0.002318 20 -0.017428 0.002798 0.018283 21 -0.014613 -0.018016 -0.000189 22 -0.007096 0.002481 0.002147 23 0.009751 -0.005076 -0.004253 24 -0.030514 -0.003700 0.035741 25 0.003992 -0.000786 -0.001045 26 -0.013321 0.007932 0.010147 27 -0.004794 0.009752 0.001423 28 0.009094 0.035014 0.012138 29 -0.017439 -0.000221 -0.003099 30 0.003435 -0.017899 -0.065773 31 0.003656 -0.004325 0.002812 32 0.000607 0.000920 -0.000472 33 0.002745 0.018388 0.008927 34 -0.009609 0.024459 0.028310 35 0.000059 0.017542 0.013762 36 0.016349 -0.019940 -0.017585 37 0.002873 0.003468 -0.017965 38 -0.004016 0.011952 -0.008395 39 -0.000300 0.018672 0.000652 40 0.015763 0.013552 -0.015903 41 0.011063 -0.004685 0.009136 42 0.002767 -0.001434 -0.004574 43 -0.007553 -0.013373 -0.008038 44 0.000170 -0.009891 0.007687 45 0.000840 0.012430 0.006655 46 0.002317 -0.011079 -0.030155 47 0.011218 -0.009594 -0.006237 48 0.020634 0.013741 0.021161 49 -0.028965 -0.088367 -0.736924 50 0.011246 0.026841 0.279689 51 -0.010691 0.114808 0.416042 52 -0.012053 0.021972 0.271879 53 0.036867 0.062933 0.395869 54 0.003259 -0.039554 0.249550 55 0.057966 0.131665 0.567150 56 0.011725 -0.065586 0.508174 57 -0.016834 0.169101 0.634947 58 0.155767 -0.023282 0.055706 59 -0.039689 0.099927 0.492956 60 -0.120301 -0.145595 0.696649 61 -0.022108 0.013280 0.097681 62 -0.094052 0.089184 0.124718 63 -0.014471 0.009534 0.155834 64 0.051949 0.069018 0.021483 65 0.042154 0.020558 0.106829 66 0.057154 0.038708 -0.079993 67 0.051393 -0.119373 -0.087478 68 0.012742 0.049927 -0.004143 69 0.038874 -0.122116 -0.146899 70 0.006456 0.098658 -0.061722 71 -0.113519 -0.127409 -0.233528 72 -0.017232 -0.007613 -0.005279 73 0.008048 0.010100 -0.052441 74 0.021046 -0.006290 0.005896 75 0.003616 0.008459 -0.056771 76 -0.004277 0.007539 -0.028814 77 -0.006826 0.007788 -0.057099 78 -0.008961 0.000405 -0.011222 79 -0.006972 0.021468 0.012719 80 -0.005901 -0.017379 0.004070 81 0.000846 0.025173 0.027941 82 -0.000701 -0.018279 0.012023 83 0.003984 0.017911 0.011238 84 0.007391 -0.009049 -0.007763 85 0.000295 0.020513 0.097910 86 0.003292 0.045732 0.072410 87 0.001988 0.029272 0.110870 88 0.004863 0.040969 0.090015 89 -0.004441 0.023206 0.108731 90 -0.010771 0.047401 0.104861 91 0.007417 -0.020520 -0.109329 92 0.002810 -0.010745 -0.101527 93 -0.006358 -0.024314 -0.116807 94 -0.006985 -0.014297 -0.100782 95 -0.001738 -0.019599 -0.107474 96 0.003806 -0.006916 -0.094020 97 -0.000917 0.024851 0.151749 98 -0.001042 0.019046 0.156496 99 -0.000276 0.026976 0.155626 100 -0.000264 0.019618 0.159691 101 0.001760 0.024329 0.152004 102 0.002828 0.017695 0.157563 103 0.003253 -0.015913 0.019023 104 0.003790 -0.018876 0.012420 105 -0.001030 -0.016501 0.013396 106 -0.001629 -0.019103 0.009078 107 -0.002093 -0.015018 0.017205 108 -0.001095 -0.018110 0.015545 109 0.000116 -0.172049 -0.166833 110 -0.000189 -0.168699 -0.170270 111 0.001422 -0.170533 -0.167885 112 0.001279 -0.167648 -0.171264 113 -0.002550 -0.170564 -0.168599 114 -0.001835 -0.167933 -0.172230 115 0.000142 0.067344 -0.204546 116 -0.001461 0.072338 -0.203486 117 -0.001991 0.066600 -0.201681 118 -0.001591 0.070703 -0.202778 119 0.001639 0.064780 -0.203721 120 0.001239 0.071489 -0.202073 121 -0.000163 0.067895 -0.342438 122 -0.000121 0.065948 -0.339262 123 0.000546 0.068997 -0.336381 124 0.000577 0.066720 -0.335753 125 -0.000436 0.067187 -0.349915 126 -0.000264 0.064748 -0.350393 127 -0.000059 -0.029984 -0.205420 128 0.000085 -0.030654 -0.207632 129 0.000113 -0.030750 -0.210333 130 -0.000019 -0.031037 -0.209869 131 -0.000053 -0.028848 -0.197075 132 -0.000135 -0.028919 -0.196055 133 0.001793 -0.013646 -0.014055 ---------------------------------------- Tot 0.069347 0.149514 -1.018197 ---------------------------------------- Max 0.736924 Res 0.113728 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.065773 constrained Stress-tensor-Voigt (kbar): -18.20 -17.25 -8.76 -0.16 -0.50 -0.05 (Free)E + p*V (eV/cell) -117934.2249 Target enthalpy (eV/cell) -117982.9888 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 1.849 -0.027 1.633 1.893 1.671 -0.077 -0.139 -0.078 0.007 0.006 0.004 0.006 0.006 2 6.735 1.847 -0.025 1.648 1.877 1.648 -0.077 -0.133 -0.076 0.006 0.006 0.003 0.006 0.007 3 6.759 1.849 -0.029 1.651 1.913 1.632 -0.071 -0.133 -0.080 0.007 0.005 0.004 0.005 0.007 4 6.771 1.809 -0.021 1.716 1.805 1.726 -0.096 -0.097 -0.095 0.007 0.006 0.004 0.003 0.005 5 6.736 1.851 -0.027 1.655 1.894 1.624 -0.077 -0.136 -0.075 0.006 0.006 0.003 0.006 0.006 6 6.762 1.846 -0.029 1.656 1.877 1.670 -0.082 -0.126 -0.077 0.007 0.005 0.004 0.005 0.006 7 6.785 1.876 -0.047 1.702 1.799 1.728 -0.096 -0.109 -0.099 0.007 0.006 0.005 0.006 0.008 8 6.751 1.852 -0.029 1.666 1.896 1.631 -0.081 -0.138 -0.074 0.007 0.006 0.004 0.006 0.006 9 6.765 1.790 -0.011 1.717 1.833 1.688 -0.088 -0.099 -0.088 0.003 0.004 0.003 0.005 0.008 10 6.743 1.847 -0.025 1.678 1.880 1.624 -0.079 -0.136 -0.075 0.006 0.006 0.004 0.006 0.007 11 6.737 1.850 -0.026 1.656 1.899 1.621 -0.075 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 12 6.786 1.795 -0.013 1.682 1.845 1.715 -0.079 -0.100 -0.085 0.007 0.005 0.004 0.005 0.004 25 6.803 1.860 -0.043 1.758 1.747 1.750 -0.101 -0.107 -0.097 0.007 0.008 0.006 0.008 0.006 26 6.797 1.861 -0.042 1.744 1.752 1.756 -0.099 -0.107 -0.101 0.006 0.007 0.005 0.008 0.007 27 6.799 1.871 -0.047 1.722 1.806 1.729 -0.104 -0.116 -0.097 0.009 0.006 0.007 0.006 0.006 28 6.808 1.858 -0.041 1.748 1.761 1.759 -0.098 -0.109 -0.103 0.006 0.008 0.005 0.008 0.007 29 6.806 1.858 -0.041 1.753 1.759 1.751 -0.101 -0.109 -0.098 0.007 0.008 0.006 0.008 0.006 30 6.799 1.857 -0.040 1.746 1.758 1.752 -0.099 -0.108 -0.101 0.006 0.008 0.005 0.008 0.007 31 6.794 1.860 -0.040 1.750 1.748 1.750 -0.100 -0.107 -0.099 0.006 0.008 0.005 0.007 0.006 32 6.801 1.857 -0.040 1.751 1.763 1.742 -0.100 -0.108 -0.098 0.007 0.007 0.006 0.008 0.006 33 6.792 1.860 -0.040 1.746 1.755 1.740 -0.097 -0.107 -0.098 0.006 0.007 0.005 0.007 0.006 34 6.776 1.821 -0.025 1.772 1.712 1.761 -0.102 -0.086 -0.106 0.006 0.004 0.007 0.005 0.006 35 6.792 1.860 -0.040 1.744 1.756 1.743 -0.097 -0.108 -0.098 0.006 0.007 0.005 0.007 0.006 36 6.813 1.859 -0.045 1.741 1.818 1.728 -0.107 -0.113 -0.102 0.007 0.006 0.006 0.006 0.008 49 6.839 1.857 -0.046 1.780 1.759 1.774 -0.109 -0.102 -0.109 0.007 0.008 0.006 0.008 0.007 50 6.820 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.821 1.855 -0.042 1.767 1.752 1.768 -0.104 -0.103 -0.105 0.007 0.008 0.006 0.008 0.007 52 6.819 1.855 -0.042 1.768 1.753 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.818 1.855 -0.042 1.766 1.754 1.764 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 54 6.819 1.855 -0.042 1.768 1.753 1.763 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.812 1.856 -0.041 1.755 1.757 1.761 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.815 1.855 -0.041 1.757 1.763 1.759 -0.102 -0.109 -0.102 0.007 0.008 0.006 0.008 0.007 57 6.810 1.856 -0.041 1.757 1.755 1.759 -0.101 -0.107 -0.101 0.006 0.007 0.006 0.008 0.007 58 6.828 1.856 -0.043 1.770 1.758 1.770 -0.106 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 59 6.813 1.856 -0.041 1.757 1.758 1.760 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 60 6.812 1.855 -0.041 1.761 1.753 1.760 -0.102 -0.107 -0.101 0.007 0.008 0.006 0.008 0.007 73 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 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 1.765 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 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 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 1.748 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 1.748 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 1.768 -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 1.748 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 1.766 1.749 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 1.749 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 1.773 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 1.736 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 11.150 0.357 0.223 1.966 1.978 1.968 1.979 1.960 0.009 0.007 0.009 0.007 0.009 0.229 0.227 0.222 14 11.139 0.320 0.249 1.960 1.971 1.962 1.972 1.956 0.010 0.009 0.011 0.010 0.010 0.228 0.239 0.233 15 11.163 0.415 0.226 1.967 1.982 1.968 1.989 1.964 0.011 0.006 0.004 0.003 0.009 0.234 0.181 0.205 16 11.134 0.324 0.244 1.955 1.979 1.966 1.974 1.968 0.010 0.007 0.010 0.008 0.010 0.216 0.230 0.232 17 11.136 0.332 0.240 1.963 1.976 1.967 1.979 1.959 0.010 0.008 0.010 0.007 0.010 0.224 0.228 0.223 18 11.115 0.303 0.257 1.953 1.977 1.963 1.974 1.961 0.011 0.008 0.011 0.008 0.010 0.221 0.230 0.228 19 11.135 0.328 0.244 1.952 1.975 1.960 1.973 1.957 0.011 0.009 0.011 0.009 0.011 0.230 0.233 0.231 20 11.131 0.318 0.246 1.971 1.976 1.972 1.977 1.952 0.009 0.007 0.010 0.007 0.010 0.224 0.231 0.222 21 11.140 0.332 0.242 1.947 1.974 1.966 1.973 1.964 0.010 0.009 0.011 0.008 0.011 0.233 0.235 0.224 22 11.142 0.104 0.400 1.975 1.976 1.980 1.975 1.977 0.006 0.007 0.005 0.005 0.006 0.252 0.242 0.232 23 11.140 0.335 0.239 1.950 1.974 1.967 1.974 1.963 0.010 0.009 0.011 0.008 0.011 0.230 0.234 0.225 24 11.155 0.431 0.213 1.970 1.986 1.970 1.981 1.968 0.009 0.004 0.002 0.006 0.011 0.213 0.167 0.223 37 11.191 0.279 0.291 1.977 1.979 1.969 1.976 1.973 0.004 0.004 0.006 0.005 0.006 0.237 0.243 0.243 38 11.180 0.365 0.221 1.973 1.978 1.972 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.233 0.224 0.229 39 11.180 0.342 0.239 1.976 1.978 1.973 1.977 1.976 0.005 0.005 0.008 0.006 0.006 0.224 0.223 0.242 40 11.180 0.364 0.220 1.972 1.978 1.972 1.980 1.975 0.006 0.006 0.008 0.005 0.006 0.233 0.225 0.229 41 11.185 0.356 0.228 1.976 1.977 1.974 1.978 1.973 0.006 0.006 0.008 0.005 0.006 0.232 0.227 0.235 42 11.176 0.363 0.220 1.974 1.979 1.973 1.979 1.974 0.006 0.005 0.008 0.005 0.007 0.231 0.223 0.230 43 11.194 0.372 0.219 1.974 1.978 1.974 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.232 0.224 0.237 44 11.185 0.373 0.214 1.975 1.979 1.974 1.979 1.971 0.006 0.005 0.008 0.006 0.007 0.231 0.227 0.229 45 11.188 0.375 0.216 1.974 1.978 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.232 0.222 0.234 46 11.180 0.370 0.220 1.977 1.978 1.972 1.977 1.973 0.006 0.006 0.009 0.007 0.006 0.234 0.219 0.227 47 11.204 0.386 0.212 1.973 1.980 1.974 1.978 1.976 0.006 0.005 0.008 0.006 0.006 0.225 0.229 0.239 48 11.168 0.330 0.244 1.977 1.977 1.972 1.979 1.974 0.006 0.006 0.007 0.006 0.005 0.238 0.224 0.222 61 11.172 0.333 0.236 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.229 0.233 62 11.157 0.319 0.242 1.976 1.979 1.973 1.980 1.975 0.005 0.005 0.007 0.005 0.006 0.228 0.225 0.233 63 11.166 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 0.232 64 11.173 0.330 0.238 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.230 0.234 65 11.171 0.332 0.237 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 66 11.174 0.328 0.240 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.232 0.234 67 11.173 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.228 68 11.171 0.341 0.230 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.227 0.230 69 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 0.232 0.229 0.228 70 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 0.230 0.228 0.230 71 11.178 0.338 0.235 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.006 0.005 0.006 0.233 0.232 0.229 72 11.172 0.342 0.230 1.976 1.980 1.973 1.979 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 0.233 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 0.321 0.244 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 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 0.231 91 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 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 1.975 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 0.201 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 2.138 0.477 0.034 0.173 0.280 0.154 0.122 0.061 0.141 0.153 0.128 0.113 0.142 0.158 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1642 MB siesta: ============================== Begin CG move = 132 ============================== outcoor: Atomic coordinates (fractional): 0.48552247 0.42062425 0.37795830 1 1 O 0.48182144 0.91951118 0.37392914 1 2 O 0.98572035 0.15443250 0.38207545 1 3 O 0.99116574 0.64670632 0.37390188 1 4 O 0.65306315 0.16894484 0.37601268 1 5 O 0.64216920 0.67635357 0.38240140 1 6 O 0.82669972 0.42366443 0.38132209 1 7 O 0.82090219 0.91062449 0.37620360 1 8 O 0.14426214 0.43158738 0.37566874 1 9 O 0.14933660 0.91069081 0.37581555 1 10 O 0.31490062 0.17096412 0.37590748 1 11 O 0.30621164 0.66158508 0.37620472 1 12 O 0.65207281 0.33773794 0.36808037 2 13 Zn 0.65068111 0.83616774 0.36583452 2 14 Zn 0.99482769 0.31959396 0.38429653 2 15 Zn 0.98466692 0.82719050 0.36537038 2 16 Zn 0.31835419 0.33851475 0.36718779 2 17 Zn 0.31767494 0.83027245 0.36549428 2 18 Zn 0.48386867 0.08824789 0.36569285 2 19 Zn 0.48538561 0.58735509 0.36787676 2 20 Zn 0.15153376 0.07888185 0.36755628 2 21 Zn -0.06850921 0.49243071 0.34855513 2 22 Zn 0.81823946 0.07932111 0.36770053 2 23 Zn 0.80737783 0.59730869 0.38964984 2 24 Zn 0.64512735 0.33383433 0.32456191 1 25 O 0.65308929 0.83002112 0.32286990 1 26 O 0.97885179 0.34258814 0.32423985 1 27 O 0.98444952 0.83328181 0.32243220 1 28 O 0.31833063 0.33624681 0.32363316 1 29 O 0.31518860 0.83019745 0.32251270 1 30 O 0.48380660 0.08323256 0.32205765 1 31 O 0.48469774 0.58663222 0.32405569 1 32 O 0.14954346 0.08767399 0.32341011 1 33 O 0.14762284 0.58044259 0.32662995 1 34 O 0.81854022 0.08703305 0.32352387 1 35 O 0.82305104 0.57696775 0.31973280 1 36 O 0.80592032 0.40326892 0.30698126 2 37 Zn 0.81725017 0.92068070 0.30959987 2 38 Zn 0.15142165 0.41211478 0.30933442 2 39 Zn 0.15108931 0.92097954 0.30960065 2 40 Zn 0.48349177 0.42066839 0.30966341 2 41 Zn 0.48437370 0.91340771 0.30962777 2 42 Zn 0.65057394 0.16906481 0.30931101 2 43 Zn 0.65224929 0.66322442 0.30910161 2 44 Zn 0.31759408 0.17021084 0.30920320 2 45 Zn 0.31692138 0.66342345 0.30921508 2 46 Zn 0.98395432 0.17189485 0.30967650 2 47 Zn 0.98505001 0.67097839 0.30746517 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 0.16013266 0.58534425 0.36631275 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: 133 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = -0.0000 0.0000 -7.2678 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 -117982.8997 -117982.9014 -117982.9862 0.0171 -5.0792 Dipole moment in unit cell = -0.0000 0.0000 -7.9361 D Electric field for dipole correction = 0.000000 -0.000000 0.002194 Ry/Bohr/e siesta: 2 -117982.9460 -117982.8887 -117982.9743 0.1589 -4.9839 Dipole moment in unit cell = -0.0000 0.0000 -7.3154 D Electric field for dipole correction = 0.000000 -0.000000 0.002022 Ry/Bohr/e siesta: 3 -117982.9003 -117982.9007 -117982.9767 0.0157 -5.0736 Dipole moment in unit cell = -0.0000 0.0000 -7.3118 D Electric field for dipole correction = 0.000000 -0.000000 0.002021 Ry/Bohr/e siesta: 4 -117982.9003 -117982.9007 -117982.9851 0.0156 -5.0740 Dipole moment in unit cell = -0.0000 0.0000 -7.2775 D Electric field for dipole correction = 0.000000 -0.000000 0.002012 Ry/Bohr/e siesta: 5 -117982.8999 -117982.9003 -117982.9847 0.0093 -5.0762 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 -117982.9002 -117982.8997 -117982.9845 0.0062 -5.0743 Dipole moment in unit cell = -0.0000 0.0000 -7.2889 D Electric field for dipole correction = 0.000000 -0.000000 0.002015 Ry/Bohr/e siesta: 7 -117982.9001 -117982.8997 -117982.9841 0.0052 -5.0749 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: 8 -117982.9001 -117982.8997 -117982.9842 0.0024 -5.0769 Dipole moment in unit cell = -0.0000 0.0000 -7.2728 D Electric field for dipole correction = 0.000000 -0.000000 0.002010 Ry/Bohr/e siesta: 9 -117982.9000 -117982.8997 -117982.9843 0.0021 -5.0767 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: 10 -117982.9000 -117982.8997 -117982.9845 0.0015 -5.0765 Dipole moment in unit cell = -0.0000 0.0000 -7.2885 D Electric field for dipole correction = 0.000000 -0.000000 0.002015 Ry/Bohr/e siesta: 11 -117982.8999 -117982.8996 -117982.9844 0.0011 -5.0744 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: 12 -117982.8999 -117982.8996 -117982.9843 0.0006 -5.0750 Dipole moment in unit cell = -0.0000 0.0000 -7.2872 D Electric field for dipole correction = 0.000000 -0.000000 0.002014 Ry/Bohr/e siesta: 13 -117982.8999 -117982.8996 -117982.9843 0.0004 -5.0749 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: E_KS(eV) = -117982.8996 siesta: Atomic forces (eV/Ang): 1 -0.018674 0.007009 -0.001574 2 -0.011852 -0.021082 -0.029254 3 -0.022336 -0.002821 0.008685 4 0.035447 0.009624 0.048914 5 0.019766 0.000982 -0.009891 6 0.023459 -0.034853 0.006871 7 0.020687 -0.003366 0.014896 8 0.002532 0.024323 -0.011575 9 0.012748 0.025303 -0.002567 10 0.085912 0.037639 -0.039814 11 0.015432 -0.036168 -0.005479 12 0.090216 0.058535 -0.029900 13 -0.014279 -0.007381 0.000292 14 -0.039192 0.014829 0.008195 15 -0.047565 0.063451 0.000165 16 -0.001289 0.015569 -0.007964 17 -0.027055 0.003913 0.029459 18 -0.027003 -0.016110 0.188427 19 -0.014849 -0.012059 0.004660 20 -0.012415 0.024063 0.019793 21 0.003577 -0.049878 -0.002270 22 0.044502 -0.005167 0.077945 23 0.008582 -0.000556 0.001918 24 -0.083931 0.010826 0.055366 25 0.042368 0.016040 -0.018550 26 -0.022800 0.002548 0.018498 27 0.039594 0.007272 0.018424 28 0.016569 0.013353 0.029336 29 -0.030346 0.013713 -0.005991 30 0.011989 -0.023306 -0.096770 31 -0.009493 -0.016247 -0.009550 32 -0.004659 0.009399 0.012526 33 0.020267 0.035409 0.018333 34 -0.045701 0.103884 0.066693 35 0.001801 0.042573 0.022528 36 -0.017240 -0.048503 -0.085591 37 -0.074568 0.006766 -0.009656 38 0.018083 0.019769 -0.005873 39 0.000534 0.020939 -0.004415 40 0.020842 0.034424 -0.020632 41 0.003253 -0.010239 0.012463 42 -0.004045 0.009552 -0.009181 43 -0.003949 -0.015781 -0.011364 44 0.011094 -0.016184 0.022079 45 0.009207 0.015433 0.008034 46 0.033154 0.004001 -0.074404 47 0.013864 0.000329 -0.012087 48 0.026045 0.101710 0.069121 49 -0.031333 -0.080019 -0.733460 50 0.009910 0.025427 0.270775 51 -0.013679 0.111219 0.416880 52 -0.014299 0.022067 0.257704 53 0.038230 0.062997 0.390918 54 0.005551 -0.037297 0.245517 55 0.058221 0.130565 0.567957 56 0.016262 -0.067762 0.507008 57 -0.018658 0.168337 0.634829 58 0.153449 -0.029966 0.039309 59 -0.039499 0.097588 0.492724 60 -0.121014 -0.149045 0.699940 61 -0.021260 0.013113 0.096608 62 -0.096838 0.088791 0.115735 63 -0.014825 0.009567 0.153587 64 0.046381 0.069944 0.021404 65 0.041385 0.019987 0.106405 66 0.064912 0.037753 -0.082358 67 0.051117 -0.119263 -0.087450 68 0.012109 0.046280 -0.000200 69 0.042044 -0.124893 -0.147868 70 0.007162 0.102544 -0.061685 71 -0.115959 -0.128724 -0.233915 72 -0.017623 -0.005422 -0.008132 73 0.007825 0.010038 -0.052254 74 0.021143 -0.006125 0.007940 75 0.003837 0.008646 -0.056463 76 -0.003196 0.007338 -0.028905 77 -0.006872 0.007956 -0.057346 78 -0.010090 0.000235 -0.011093 79 -0.006792 0.021409 0.013020 80 -0.005745 -0.017010 0.003454 81 0.000083 0.025520 0.028607 82 -0.001159 -0.019239 0.013230 83 0.004528 0.018085 0.012509 84 0.007599 -0.009523 -0.006963 85 0.000563 0.020233 0.097928 86 0.003952 0.045740 0.071244 87 0.001816 0.029087 0.110733 88 0.004920 0.041249 0.090760 89 -0.004535 0.022807 0.108403 90 -0.011457 0.047532 0.104062 91 0.007578 -0.020399 -0.109427 92 0.003434 -0.010579 -0.101433 93 -0.006162 -0.024706 -0.117603 94 -0.007093 -0.014075 -0.101029 95 -0.002101 -0.019325 -0.107698 96 0.003298 -0.006971 -0.094068 97 -0.000883 0.024901 0.151730 98 -0.001059 0.018969 0.156427 99 -0.000377 0.027039 0.155706 100 -0.000390 0.019606 0.159917 101 0.001813 0.024423 0.152158 102 0.002998 0.017662 0.157763 103 0.003234 -0.015887 0.019323 104 0.003802 -0.018942 0.012629 105 -0.000941 -0.016561 0.013528 106 -0.001507 -0.019131 0.009093 107 -0.002181 -0.015058 0.017323 108 -0.001215 -0.018150 0.015570 109 0.000039 -0.172071 -0.166868 110 -0.000291 -0.168664 -0.170285 111 0.001479 -0.170548 -0.167881 112 0.001392 -0.167620 -0.171296 113 -0.002531 -0.170526 -0.168656 114 -0.001852 -0.167856 -0.172407 115 0.000217 0.067290 -0.204609 116 -0.001385 0.072379 -0.203581 117 -0.002066 0.066553 -0.201785 118 -0.001673 0.070731 -0.202847 119 0.001635 0.064720 -0.203735 120 0.001237 0.071485 -0.202013 121 -0.000130 0.067927 -0.342282 122 -0.000096 0.065973 -0.339104 123 0.000557 0.069045 -0.336209 124 0.000590 0.066743 -0.335574 125 -0.000458 0.067222 -0.349753 126 -0.000293 0.064772 -0.350232 127 -0.000056 -0.030014 -0.205627 128 0.000087 -0.030683 -0.207839 129 0.000112 -0.030774 -0.210536 130 -0.000019 -0.031061 -0.210075 131 -0.000056 -0.028877 -0.197282 132 -0.000138 -0.028949 -0.196263 133 -0.115874 -0.121784 -0.039263 ---------------------------------------- Tot 0.029119 0.379471 -0.795723 ---------------------------------------- Max 0.733460 Res 0.115535 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.188427 constrained Stress-tensor-Voigt (kbar): -18.16 -17.22 -8.81 -0.17 -0.52 -0.08 (Free)E + p*V (eV/cell) -117934.2453 Target enthalpy (eV/cell) -117982.9843 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 1.849 -0.027 1.633 1.893 1.672 -0.077 -0.139 -0.079 0.007 0.006 0.004 0.006 0.006 2 6.734 1.847 -0.025 1.648 1.875 1.648 -0.077 -0.133 -0.076 0.006 0.006 0.003 0.006 0.007 3 6.759 1.849 -0.029 1.652 1.913 1.632 -0.071 -0.133 -0.080 0.007 0.005 0.004 0.005 0.007 4 6.771 1.809 -0.021 1.717 1.804 1.727 -0.097 -0.097 -0.095 0.007 0.006 0.004 0.003 0.005 5 6.736 1.851 -0.027 1.655 1.893 1.624 -0.077 -0.136 -0.075 0.006 0.006 0.003 0.006 0.006 6 6.761 1.846 -0.029 1.655 1.876 1.671 -0.082 -0.126 -0.077 0.007 0.005 0.004 0.005 0.006 7 6.785 1.876 -0.047 1.702 1.798 1.728 -0.096 -0.109 -0.099 0.007 0.006 0.005 0.006 0.008 8 6.751 1.852 -0.029 1.666 1.897 1.630 -0.081 -0.138 -0.074 0.007 0.006 0.004 0.006 0.006 9 6.764 1.790 -0.011 1.715 1.833 1.687 -0.087 -0.099 -0.087 0.003 0.004 0.003 0.005 0.008 10 6.741 1.847 -0.025 1.679 1.878 1.623 -0.079 -0.135 -0.075 0.006 0.006 0.004 0.006 0.006 11 6.736 1.850 -0.026 1.656 1.898 1.620 -0.075 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 12 6.786 1.796 -0.013 1.683 1.843 1.715 -0.079 -0.100 -0.085 0.007 0.005 0.004 0.005 0.004 25 6.803 1.860 -0.042 1.758 1.747 1.751 -0.101 -0.107 -0.097 0.007 0.008 0.006 0.008 0.006 26 6.798 1.861 -0.042 1.744 1.753 1.756 -0.100 -0.107 -0.101 0.006 0.007 0.005 0.008 0.007 27 6.799 1.871 -0.047 1.722 1.807 1.729 -0.104 -0.116 -0.097 0.009 0.006 0.007 0.006 0.006 28 6.807 1.858 -0.041 1.747 1.761 1.759 -0.098 -0.109 -0.103 0.006 0.008 0.005 0.008 0.007 29 6.806 1.858 -0.041 1.753 1.759 1.751 -0.101 -0.109 -0.098 0.007 0.008 0.006 0.008 0.006 30 6.802 1.857 -0.040 1.748 1.759 1.754 -0.099 -0.108 -0.102 0.006 0.008 0.005 0.008 0.007 31 6.794 1.860 -0.040 1.750 1.748 1.750 -0.100 -0.107 -0.099 0.006 0.008 0.005 0.007 0.006 32 6.801 1.857 -0.040 1.751 1.764 1.742 -0.100 -0.108 -0.097 0.007 0.007 0.006 0.008 0.006 33 6.792 1.860 -0.040 1.746 1.756 1.741 -0.097 -0.107 -0.098 0.006 0.007 0.005 0.007 0.006 34 6.776 1.821 -0.025 1.772 1.712 1.761 -0.102 -0.086 -0.106 0.006 0.004 0.007 0.005 0.006 35 6.793 1.860 -0.040 1.744 1.756 1.744 -0.097 -0.108 -0.098 0.006 0.007 0.005 0.007 0.006 36 6.813 1.859 -0.045 1.742 1.818 1.728 -0.107 -0.113 -0.102 0.007 0.006 0.006 0.006 0.008 49 6.839 1.857 -0.046 1.780 1.759 1.774 -0.109 -0.102 -0.109 0.007 0.008 0.006 0.008 0.007 50 6.820 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.821 1.855 -0.042 1.767 1.752 1.768 -0.104 -0.103 -0.105 0.007 0.008 0.006 0.008 0.007 52 6.820 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.818 1.855 -0.042 1.766 1.754 1.764 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 54 6.819 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.812 1.856 -0.041 1.755 1.757 1.761 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.815 1.855 -0.041 1.757 1.763 1.759 -0.102 -0.109 -0.102 0.007 0.008 0.006 0.008 0.007 57 6.810 1.856 -0.041 1.757 1.755 1.759 -0.101 -0.107 -0.101 0.006 0.007 0.006 0.008 0.007 58 6.828 1.856 -0.043 1.770 1.758 1.770 -0.106 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 59 6.813 1.856 -0.041 1.757 1.758 1.760 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 60 6.812 1.855 -0.041 1.761 1.753 1.759 -0.102 -0.107 -0.101 0.007 0.008 0.006 0.007 0.007 73 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 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 1.765 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 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 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 1.748 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 1.748 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 1.768 -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 1.748 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 1.766 1.749 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 1.749 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 1.773 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 1.736 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 11.150 0.358 0.223 1.966 1.978 1.968 1.979 1.960 0.009 0.007 0.009 0.007 0.009 0.229 0.227 0.222 14 11.139 0.320 0.248 1.960 1.971 1.962 1.972 1.956 0.010 0.009 0.011 0.010 0.010 0.228 0.239 0.233 15 11.163 0.415 0.226 1.967 1.982 1.968 1.989 1.964 0.011 0.006 0.004 0.003 0.010 0.234 0.181 0.205 16 11.134 0.325 0.244 1.955 1.979 1.966 1.974 1.968 0.010 0.007 0.010 0.008 0.010 0.216 0.231 0.232 17 11.136 0.331 0.241 1.963 1.976 1.967 1.978 1.959 0.010 0.008 0.010 0.007 0.010 0.224 0.228 0.223 18 11.116 0.301 0.258 1.954 1.977 1.963 1.973 1.961 0.010 0.008 0.011 0.008 0.010 0.221 0.230 0.228 19 11.136 0.328 0.244 1.952 1.975 1.960 1.973 1.957 0.011 0.009 0.011 0.009 0.011 0.230 0.233 0.231 20 11.132 0.319 0.245 1.971 1.976 1.972 1.977 1.952 0.009 0.007 0.010 0.007 0.010 0.224 0.231 0.222 21 11.140 0.333 0.241 1.947 1.975 1.966 1.973 1.964 0.010 0.009 0.011 0.008 0.011 0.233 0.235 0.224 22 11.142 0.105 0.399 1.975 1.976 1.980 1.975 1.977 0.006 0.007 0.005 0.005 0.006 0.252 0.242 0.232 23 11.141 0.335 0.239 1.950 1.974 1.967 1.974 1.963 0.010 0.009 0.011 0.008 0.011 0.230 0.234 0.225 24 11.154 0.431 0.213 1.970 1.986 1.971 1.981 1.968 0.009 0.004 0.002 0.006 0.011 0.213 0.167 0.223 37 11.192 0.280 0.290 1.977 1.979 1.969 1.976 1.973 0.004 0.004 0.006 0.005 0.006 0.237 0.243 0.243 38 11.179 0.363 0.221 1.973 1.978 1.972 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.233 0.224 0.229 39 11.179 0.342 0.239 1.976 1.978 1.973 1.977 1.976 0.005 0.005 0.008 0.006 0.006 0.224 0.223 0.242 40 11.179 0.362 0.221 1.972 1.978 1.972 1.980 1.975 0.006 0.006 0.008 0.005 0.006 0.233 0.225 0.229 41 11.185 0.355 0.228 1.976 1.977 1.974 1.978 1.973 0.006 0.006 0.008 0.005 0.006 0.232 0.227 0.235 42 11.176 0.363 0.220 1.974 1.979 1.973 1.979 1.974 0.006 0.005 0.008 0.005 0.007 0.231 0.223 0.229 43 11.193 0.372 0.220 1.974 1.978 1.974 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.232 0.224 0.237 44 11.184 0.372 0.215 1.975 1.979 1.974 1.979 1.971 0.006 0.005 0.008 0.006 0.007 0.231 0.227 0.229 45 11.188 0.375 0.216 1.974 1.978 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.232 0.222 0.234 46 11.180 0.369 0.221 1.977 1.978 1.972 1.977 1.973 0.006 0.006 0.009 0.007 0.006 0.233 0.219 0.227 47 11.203 0.386 0.212 1.973 1.980 1.974 1.979 1.976 0.006 0.005 0.008 0.006 0.006 0.225 0.229 0.239 48 11.168 0.330 0.244 1.977 1.978 1.971 1.979 1.974 0.006 0.006 0.008 0.006 0.005 0.238 0.224 0.223 61 11.172 0.333 0.236 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.229 0.233 62 11.157 0.319 0.242 1.976 1.979 1.973 1.980 1.975 0.005 0.005 0.007 0.005 0.006 0.228 0.225 0.233 63 11.166 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 0.232 64 11.173 0.330 0.238 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.230 0.234 65 11.171 0.331 0.237 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 66 11.174 0.328 0.240 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.232 0.234 67 11.173 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.228 68 11.170 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 0.227 0.230 69 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 0.232 0.229 0.228 70 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 0.230 0.228 0.230 71 11.178 0.338 0.235 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.006 0.005 0.006 0.233 0.232 0.229 72 11.172 0.342 0.230 1.976 1.980 1.973 1.979 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 0.233 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 0.321 0.244 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 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 0.231 91 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 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 1.975 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 0.201 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 2.138 0.477 0.034 0.174 0.280 0.155 0.123 0.061 0.141 0.153 0.128 0.113 0.142 0.159 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1643 MB siesta: ============================== Begin CG move = 133 ============================== outcoor: Atomic coordinates (fractional): 0.48538831 0.42060326 0.37794575 1 1 O 0.48193755 0.91958023 0.37397853 1 2 O 0.98557525 0.15448068 0.38210433 1 3 O 0.99112699 0.64701292 0.37395450 1 4 O 0.65307170 0.16901083 0.37596921 1 5 O 0.64184805 0.67643176 0.38241437 1 6 O 0.82668847 0.42376930 0.38130127 1 7 O 0.82087908 0.91080445 0.37616034 1 8 O 0.14407482 0.43170560 0.37566416 1 9 O 0.14947817 0.91098131 0.37585586 1 10 O 0.31499662 0.17085518 0.37590396 1 11 O 0.30631415 0.66138637 0.37623495 1 12 O 0.65201868 0.33775827 0.36810294 2 13 Zn 0.65059652 0.83624798 0.36583964 2 14 Zn 0.99462033 0.31972030 0.38429060 2 15 Zn 0.98474176 0.82738594 0.36537711 2 16 Zn 0.31817720 0.33850832 0.36721083 2 17 Zn 0.31766946 0.83011645 0.36594323 2 18 Zn 0.48381490 0.08823741 0.36568686 2 19 Zn 0.48535537 0.58737787 0.36785413 2 20 Zn 0.15154808 0.07891113 0.36755290 2 21 Zn -0.06829957 0.49261475 0.34858308 2 22 Zn 0.81823834 0.07942936 0.36769980 2 23 Zn 0.80702947 0.59740954 0.38951779 2 24 Zn 0.64536371 0.33405452 0.32456037 1 25 O 0.65309585 0.83006172 0.32288799 1 26 O 0.97935391 0.34283520 0.32428341 1 27 O 0.98454833 0.83359318 0.32249778 1 28 O 0.31820840 0.33651687 0.32364502 1 29 O 0.31531506 0.83026894 0.32266325 1 30 O 0.48376664 0.08325296 0.32202339 1 31 O 0.48462805 0.58671975 0.32406772 1 32 O 0.14973023 0.08792095 0.32343234 1 33 O 0.14721812 0.58128491 0.32667781 1 34 O 0.81863224 0.08735994 0.32352991 1 35 O 0.82301503 0.57671202 0.31960019 1 36 O 0.80581152 0.40323829 0.30698572 2 37 Zn 0.81735091 0.92083442 0.30961615 2 38 Zn 0.15146738 0.41244438 0.30933157 2 39 Zn 0.15136138 0.92110691 0.30962835 2 40 Zn 0.48347181 0.42069319 0.30967595 2 41 Zn 0.48423446 0.91341157 0.30964254 2 42 Zn 0.65057047 0.16918785 0.30931093 2 43 Zn 0.65230111 0.66323151 0.30912439 2 44 Zn 0.31767955 0.17038559 0.30920758 2 45 Zn 0.31713494 0.66380119 0.30917705 2 46 Zn 0.98408603 0.17207286 0.30967022 2 47 Zn 0.98498005 0.67146646 0.30751806 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 0.15972558 0.58523114 0.36630996 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: 134 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = -0.0000 0.0000 -7.2817 D Electric field for dipole correction = 0.000000 -0.000000 0.002013 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117982.9055 -117982.9022 -117982.9869 0.0277 -5.0725 Dipole moment in unit cell = -0.0000 0.0000 -6.9580 D Electric field for dipole correction = 0.000000 -0.000000 0.001923 Ry/Bohr/e siesta: 2 -117982.9217 -117982.9068 -117982.9909 0.0570 -5.1071 Dipole moment in unit cell = -0.0000 0.0000 -7.2574 D Electric field for dipole correction = 0.000000 -0.000000 0.002006 Ry/Bohr/e siesta: 3 -117982.9046 -117982.9029 -117982.9955 0.0238 -5.0760 Dipole moment in unit cell = -0.0000 0.0000 -7.2386 D Electric field for dipole correction = 0.000000 -0.000000 0.002001 Ry/Bohr/e siesta: 4 -117982.9040 -117982.9036 -117982.9886 0.0160 -5.0795 Dipole moment in unit cell = -0.0000 0.0000 -7.2914 D Electric field for dipole correction = 0.000000 -0.000000 0.002015 Ry/Bohr/e siesta: 5 -117982.9047 -117982.9035 -117982.9893 0.0060 -5.0749 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: 6 -117982.9045 -117982.9036 -117982.9883 0.0046 -5.0752 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: 7 -117982.9041 -117982.9039 -117982.9887 0.0029 -5.0769 Dipole moment in unit cell = -0.0000 0.0000 -7.2957 D Electric field for dipole correction = 0.000000 -0.000000 0.002017 Ry/Bohr/e siesta: 8 -117982.9042 -117982.9036 -117982.9889 0.0020 -5.0736 Dipole moment in unit cell = -0.0000 0.0000 -7.2920 D Electric field for dipole correction = 0.000000 -0.000000 0.002016 Ry/Bohr/e siesta: 9 -117982.9042 -117982.9037 -117982.9884 0.0024 -5.0740 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: 10 -117982.9042 -117982.9038 -117982.9885 0.0016 -5.0746 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: 11 -117982.9042 -117982.9040 -117982.9887 0.0007 -5.0764 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: 12 -117982.9042 -117982.9040 -117982.9889 0.0008 -5.0765 Dipole moment in unit cell = -0.0000 0.0000 -7.2771 D Electric field for dipole correction = 0.000000 -0.000000 0.002011 Ry/Bohr/e siesta: 13 -117982.9042 -117982.9040 -117982.9888 0.0004 -5.0753 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: E_KS(eV) = -117982.9040 siesta: Atomic forces (eV/Ang): 1 -0.011594 0.009031 -0.000740 2 -0.015881 -0.012467 -0.022943 3 0.003423 0.007585 0.004268 4 0.017313 -0.001138 0.042081 5 0.008174 -0.004270 -0.000480 6 0.025429 -0.018016 0.005931 7 0.008161 -0.002580 0.012489 8 -0.002914 0.006012 -0.004419 9 0.009944 -0.007753 0.005969 10 0.040703 0.011015 -0.026501 11 0.005228 -0.011356 -0.001945 12 0.007656 0.006093 -0.027980 13 -0.014530 0.001020 -0.008459 14 -0.016956 0.009907 0.001630 15 -0.029299 0.023573 0.002711 16 0.004208 0.015833 0.004579 17 -0.010227 -0.003581 0.020267 18 -0.005128 -0.005288 -0.030115 19 0.003586 -0.011635 -0.001441 20 -0.017155 0.004001 0.018114 21 -0.014192 -0.019977 -0.000123 22 -0.005743 0.002641 0.005892 23 0.010085 -0.004627 -0.003997 24 -0.033596 -0.000874 0.036119 25 0.006367 0.000733 -0.001904 26 -0.013466 0.007597 0.010463 27 -0.001296 0.009823 0.002943 28 0.009305 0.033640 0.012994 29 -0.018439 0.000340 -0.003298 30 0.003815 -0.018185 -0.068336 31 0.002938 -0.005094 0.001071 32 0.000343 0.001415 0.000190 33 0.003806 0.019327 0.009015 34 -0.012265 0.028659 0.029833 35 0.000171 0.018557 0.013538 36 0.014456 -0.022394 -0.022458 37 -0.001981 0.002616 -0.015083 38 -0.002877 0.012957 -0.007453 39 -0.000391 0.018519 0.000336 40 0.016226 0.014002 -0.016340 41 0.010528 -0.005373 0.009163 42 0.001709 -0.001057 -0.004829 43 -0.008035 -0.013313 -0.007994 44 0.000915 -0.009981 0.009173 45 0.001238 0.012415 0.007207 46 0.003859 -0.010989 -0.032709 47 0.011035 -0.009349 -0.006945 48 0.020793 0.017851 0.024040 49 -0.029158 -0.087526 -0.736576 50 0.011294 0.026733 0.279961 51 -0.010488 0.114130 0.416463 52 -0.012637 0.022076 0.270976 53 0.036539 0.062733 0.395851 54 0.003706 -0.039242 0.249422 55 0.057900 0.131338 0.567609 56 0.011913 -0.065037 0.508574 57 -0.016906 0.168572 0.635285 58 0.155839 -0.023336 0.055015 59 -0.039560 0.099554 0.493318 60 -0.120408 -0.145773 0.696892 61 -0.022116 0.013564 0.097417 62 -0.094114 0.089002 0.123805 63 -0.014513 0.009663 0.155474 64 0.051932 0.068818 0.021442 65 0.042194 0.020691 0.106756 66 0.057246 0.038540 -0.080100 67 0.051421 -0.119399 -0.087576 68 0.012738 0.049825 -0.003530 69 0.038896 -0.122157 -0.146902 70 0.006470 0.098751 -0.061673 71 -0.113592 -0.127423 -0.233610 72 -0.017230 -0.007642 -0.005576 73 0.008105 0.009985 -0.052342 74 0.021045 -0.006112 0.005720 75 0.003496 0.008352 -0.056620 76 -0.004471 0.007788 -0.028823 77 -0.006774 0.007551 -0.056985 78 -0.008725 0.000690 -0.011225 79 -0.006898 0.021443 0.012805 80 -0.005916 -0.017345 0.004399 81 0.000843 0.024978 0.027915 82 -0.000552 -0.018227 0.012282 83 0.003933 0.017713 0.011281 84 0.007239 -0.009031 -0.007595 85 0.000308 0.020543 0.097837 86 0.003310 0.045652 0.072322 87 0.001950 0.029341 0.110728 88 0.004871 0.040961 0.089887 89 -0.004421 0.023220 0.108630 90 -0.010790 0.047341 0.104783 91 0.007383 -0.020475 -0.109357 92 0.002843 -0.010756 -0.101729 93 -0.006338 -0.024334 -0.116796 94 -0.006992 -0.014357 -0.100920 95 -0.001721 -0.019526 -0.107529 96 0.003779 -0.006936 -0.094201 97 -0.000900 0.024800 0.151695 98 -0.001044 0.019062 0.156463 99 -0.000276 0.026951 0.155576 100 -0.000241 0.019676 0.159628 101 0.001744 0.024313 0.151957 102 0.002807 0.017732 0.157536 103 0.003242 -0.015939 0.018950 104 0.003798 -0.018846 0.012350 105 -0.001045 -0.016540 0.013332 106 -0.001641 -0.019109 0.009011 107 -0.002081 -0.015045 0.017138 108 -0.001102 -0.018095 0.015486 109 0.000115 -0.172036 -0.166876 110 -0.000194 -0.168699 -0.170300 111 0.001425 -0.170515 -0.167931 112 0.001286 -0.167646 -0.171292 113 -0.002546 -0.170538 -0.168617 114 -0.001834 -0.167911 -0.172239 115 0.000147 0.067342 -0.204555 116 -0.001460 0.072332 -0.203520 117 -0.001997 0.066596 -0.201689 118 -0.001594 0.070696 -0.202812 119 0.001638 0.064776 -0.203732 120 0.001237 0.071478 -0.202116 121 -0.000154 0.067885 -0.342450 122 -0.000117 0.065950 -0.339267 123 0.000544 0.068996 -0.336408 124 0.000579 0.066717 -0.335766 125 -0.000436 0.067180 -0.349931 126 -0.000271 0.064744 -0.350399 127 -0.000057 -0.029982 -0.205413 128 0.000087 -0.030653 -0.207624 129 0.000113 -0.030745 -0.210326 130 -0.000019 -0.031034 -0.209863 131 -0.000055 -0.028845 -0.197068 132 -0.000137 -0.028918 -0.196048 133 -0.002631 -0.018391 -0.015285 ---------------------------------------- Tot 0.065251 0.158518 -1.005697 ---------------------------------------- Max 0.736576 Res 0.113751 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.068336 constrained Stress-tensor-Voigt (kbar): -18.20 -17.25 -8.77 -0.16 -0.50 -0.05 (Free)E + p*V (eV/cell) -117934.2149 Target enthalpy (eV/cell) -117982.9888 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 1.849 -0.027 1.633 1.893 1.671 -0.077 -0.139 -0.078 0.007 0.006 0.004 0.006 0.006 2 6.735 1.847 -0.025 1.648 1.877 1.648 -0.077 -0.133 -0.076 0.006 0.006 0.003 0.006 0.007 3 6.758 1.849 -0.029 1.651 1.913 1.632 -0.071 -0.134 -0.080 0.007 0.005 0.004 0.005 0.007 4 6.771 1.809 -0.021 1.716 1.804 1.726 -0.096 -0.097 -0.095 0.007 0.006 0.004 0.003 0.005 5 6.736 1.851 -0.027 1.655 1.894 1.624 -0.077 -0.136 -0.075 0.006 0.006 0.003 0.006 0.006 6 6.762 1.846 -0.029 1.656 1.877 1.670 -0.082 -0.126 -0.077 0.007 0.005 0.004 0.005 0.006 7 6.785 1.876 -0.047 1.702 1.799 1.728 -0.096 -0.109 -0.099 0.007 0.006 0.005 0.006 0.008 8 6.751 1.852 -0.029 1.666 1.896 1.631 -0.081 -0.138 -0.074 0.007 0.006 0.004 0.006 0.006 9 6.765 1.790 -0.011 1.717 1.833 1.688 -0.088 -0.099 -0.088 0.003 0.004 0.003 0.005 0.008 10 6.743 1.847 -0.025 1.678 1.880 1.624 -0.079 -0.136 -0.075 0.006 0.006 0.004 0.006 0.007 11 6.736 1.850 -0.026 1.656 1.899 1.621 -0.075 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 12 6.786 1.795 -0.013 1.682 1.845 1.715 -0.079 -0.100 -0.085 0.007 0.005 0.004 0.005 0.004 25 6.803 1.860 -0.043 1.758 1.747 1.750 -0.101 -0.107 -0.097 0.007 0.008 0.006 0.008 0.006 26 6.797 1.861 -0.042 1.744 1.752 1.756 -0.099 -0.107 -0.101 0.006 0.007 0.005 0.008 0.007 27 6.799 1.871 -0.047 1.722 1.806 1.729 -0.104 -0.116 -0.097 0.009 0.006 0.007 0.006 0.006 28 6.808 1.858 -0.041 1.748 1.761 1.759 -0.098 -0.109 -0.103 0.006 0.008 0.005 0.008 0.007 29 6.806 1.858 -0.041 1.753 1.759 1.751 -0.101 -0.109 -0.098 0.007 0.008 0.006 0.008 0.006 30 6.799 1.857 -0.040 1.746 1.759 1.752 -0.099 -0.108 -0.101 0.006 0.008 0.005 0.008 0.007 31 6.794 1.860 -0.040 1.750 1.748 1.750 -0.100 -0.107 -0.099 0.006 0.008 0.005 0.007 0.006 32 6.801 1.857 -0.040 1.751 1.763 1.742 -0.100 -0.108 -0.097 0.007 0.007 0.006 0.008 0.006 33 6.792 1.860 -0.040 1.746 1.755 1.741 -0.097 -0.107 -0.098 0.006 0.007 0.005 0.007 0.006 34 6.776 1.821 -0.025 1.772 1.712 1.761 -0.102 -0.086 -0.106 0.006 0.004 0.007 0.005 0.006 35 6.792 1.860 -0.040 1.744 1.756 1.743 -0.097 -0.108 -0.098 0.006 0.007 0.005 0.007 0.006 36 6.813 1.859 -0.045 1.741 1.818 1.728 -0.107 -0.113 -0.102 0.007 0.006 0.006 0.006 0.008 49 6.839 1.857 -0.046 1.780 1.759 1.774 -0.109 -0.102 -0.109 0.007 0.008 0.006 0.008 0.007 50 6.820 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.821 1.855 -0.042 1.767 1.752 1.768 -0.104 -0.103 -0.105 0.007 0.008 0.006 0.008 0.007 52 6.819 1.855 -0.042 1.768 1.753 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.818 1.855 -0.042 1.766 1.754 1.764 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 54 6.819 1.855 -0.042 1.768 1.753 1.763 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.812 1.856 -0.041 1.755 1.757 1.761 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.815 1.855 -0.041 1.757 1.763 1.759 -0.102 -0.109 -0.102 0.007 0.008 0.006 0.008 0.007 57 6.810 1.856 -0.041 1.757 1.755 1.759 -0.101 -0.107 -0.101 0.006 0.007 0.006 0.008 0.007 58 6.828 1.856 -0.043 1.770 1.758 1.770 -0.106 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 59 6.813 1.856 -0.041 1.757 1.758 1.760 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 60 6.812 1.855 -0.041 1.761 1.753 1.760 -0.102 -0.107 -0.101 0.007 0.008 0.006 0.008 0.007 73 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 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 1.765 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 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 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 -0.042 1.766 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 1.748 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 1.768 -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 1.748 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 1.766 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 1.749 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 1.773 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 1.736 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 11.150 0.357 0.223 1.966 1.978 1.968 1.979 1.960 0.009 0.007 0.009 0.007 0.009 0.229 0.227 0.222 14 11.139 0.320 0.249 1.960 1.971 1.962 1.972 1.956 0.010 0.009 0.011 0.010 0.010 0.228 0.239 0.233 15 11.163 0.415 0.226 1.967 1.982 1.968 1.989 1.964 0.011 0.006 0.004 0.003 0.009 0.234 0.181 0.205 16 11.134 0.324 0.244 1.955 1.979 1.966 1.974 1.968 0.010 0.007 0.010 0.008 0.010 0.216 0.230 0.232 17 11.136 0.332 0.240 1.963 1.976 1.967 1.979 1.959 0.010 0.008 0.010 0.007 0.010 0.224 0.228 0.223 18 11.115 0.303 0.257 1.953 1.977 1.963 1.974 1.961 0.011 0.008 0.011 0.008 0.010 0.221 0.230 0.228 19 11.135 0.328 0.244 1.952 1.975 1.960 1.973 1.957 0.011 0.009 0.011 0.009 0.011 0.230 0.233 0.231 20 11.131 0.318 0.246 1.971 1.976 1.972 1.977 1.952 0.009 0.007 0.010 0.007 0.010 0.224 0.231 0.222 21 11.140 0.332 0.242 1.947 1.974 1.966 1.973 1.964 0.010 0.009 0.011 0.008 0.011 0.233 0.235 0.224 22 11.142 0.104 0.400 1.975 1.976 1.980 1.975 1.977 0.006 0.007 0.005 0.005 0.006 0.252 0.242 0.232 23 11.140 0.335 0.239 1.950 1.974 1.967 1.974 1.963 0.010 0.009 0.011 0.008 0.011 0.230 0.234 0.225 24 11.154 0.431 0.213 1.970 1.986 1.970 1.981 1.968 0.009 0.004 0.002 0.006 0.011 0.213 0.167 0.223 37 11.191 0.279 0.291 1.977 1.979 1.969 1.976 1.973 0.004 0.004 0.006 0.005 0.006 0.237 0.243 0.243 38 11.180 0.365 0.221 1.973 1.978 1.972 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.233 0.224 0.229 39 11.180 0.342 0.239 1.976 1.978 1.973 1.977 1.976 0.005 0.005 0.008 0.006 0.006 0.224 0.223 0.242 40 11.180 0.364 0.221 1.972 1.978 1.972 1.980 1.975 0.006 0.006 0.008 0.005 0.006 0.233 0.225 0.229 41 11.185 0.356 0.228 1.976 1.977 1.974 1.978 1.973 0.006 0.006 0.008 0.005 0.006 0.232 0.227 0.235 42 11.176 0.363 0.220 1.974 1.979 1.973 1.979 1.974 0.006 0.005 0.008 0.005 0.007 0.231 0.223 0.230 43 11.194 0.372 0.219 1.974 1.978 1.974 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.232 0.224 0.237 44 11.185 0.373 0.214 1.975 1.979 1.974 1.979 1.971 0.006 0.005 0.008 0.006 0.007 0.231 0.227 0.229 45 11.188 0.375 0.216 1.974 1.978 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.232 0.222 0.234 46 11.180 0.370 0.220 1.977 1.978 1.972 1.977 1.973 0.006 0.006 0.009 0.007 0.006 0.234 0.219 0.227 47 11.204 0.386 0.212 1.973 1.980 1.974 1.978 1.976 0.006 0.005 0.008 0.006 0.006 0.225 0.229 0.239 48 11.167 0.330 0.244 1.977 1.977 1.972 1.979 1.974 0.006 0.006 0.008 0.006 0.005 0.238 0.224 0.222 61 11.172 0.333 0.236 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.229 0.233 62 11.157 0.319 0.242 1.976 1.979 1.973 1.980 1.975 0.005 0.005 0.007 0.005 0.006 0.228 0.225 0.233 63 11.166 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 0.232 64 11.173 0.330 0.238 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.230 0.234 65 11.171 0.332 0.236 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 66 11.174 0.328 0.240 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.232 0.234 67 11.173 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.228 68 11.170 0.341 0.230 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.227 0.230 69 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 0.232 0.229 0.228 70 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 0.230 0.228 0.230 71 11.178 0.338 0.235 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.006 0.005 0.006 0.233 0.232 0.229 72 11.172 0.342 0.230 1.976 1.980 1.973 1.979 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 0.233 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 0.321 0.244 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 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 0.231 91 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 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 1.975 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 0.201 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 2.138 0.477 0.034 0.174 0.280 0.154 0.122 0.061 0.141 0.153 0.128 0.113 0.142 0.158 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 49. Mean atomic displacement = 0.0038 * Maximum dynamic memory allocated = 1645 MB siesta: ============================== Begin CG move = 134 ============================== outcoor: Atomic coordinates (fractional): 0.48531724 0.42069600 0.37794918 1 1 O 0.48171971 0.91943610 0.37390875 1 2 O 0.98567044 0.15453213 0.38210202 1 3 O 0.99132919 0.64687911 0.37402495 1 4 O 0.65315637 0.16894446 0.37598563 1 5 O 0.64225119 0.67623216 0.38242206 1 6 O 0.82678097 0.42370308 0.38133681 1 7 O 0.82085695 0.91078827 0.37616810 1 8 O 0.14425727 0.43158572 0.37567899 1 9 O 0.14986005 0.91096742 0.37578199 1 10 O 0.31501440 0.17079293 0.37590114 1 11 O 0.30635549 0.66152309 0.37616191 1 12 O 0.65188380 0.33775963 0.36807546 2 13 Zn 0.65044773 0.83630823 0.36584113 2 14 Zn 0.99438780 0.31988961 0.38429888 2 15 Zn 0.98475706 0.82745523 0.36538437 2 16 Zn 0.31813807 0.33847747 0.36724569 2 17 Zn 0.31761639 0.83012976 0.36569731 2 18 Zn 0.48387516 0.08813300 0.36568613 2 19 Zn 0.48518259 0.58740607 0.36790265 2 20 Zn 0.15138935 0.07871286 0.36755399 2 21 Zn -0.06844570 0.49256546 0.34858468 2 22 Zn 0.81834751 0.07934267 0.36769140 2 23 Zn 0.80680728 0.59736086 0.38964946 2 24 Zn 0.64533738 0.33397290 0.32455685 1 25 O 0.65294806 0.83011633 0.32290349 1 26 O 0.97913820 0.34282764 0.32427231 1 27 O 0.98460893 0.83378213 0.32249971 1 28 O 0.31805874 0.33641155 0.32363308 1 29 O 0.31530537 0.83007045 0.32245403 1 30 O 0.48381436 0.08319721 0.32203948 1 31 O 0.48465975 0.58669779 0.32406330 1 32 O 0.14969622 0.08800216 0.32344303 1 33 O 0.14724851 0.58121404 0.32672351 1 34 O 0.81859711 0.08740184 0.32355695 1 35 O 0.82318532 0.57660570 0.31960459 1 36 O 0.80583388 0.40327502 0.30695110 2 37 Zn 0.81727942 0.92089362 0.30959339 2 38 Zn 0.15144479 0.41248485 0.30933344 2 39 Zn 0.15142698 0.92118645 0.30958166 2 40 Zn 0.48359332 0.42063307 0.30969086 2 41 Zn 0.48430883 0.91340016 0.30962610 2 42 Zn 0.65048525 0.16901413 0.30929356 2 43 Zn 0.65229016 0.66313548 0.30913520 2 44 Zn 0.31765856 0.17043129 0.30922150 2 45 Zn 0.31709074 0.66354684 0.30912114 2 46 Zn 0.98415207 0.17191406 0.30965763 2 47 Zn 0.98523230 0.67143702 0.30754913 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 0.15986078 0.58510490 0.36627781 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: 135 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = -0.0000 0.0000 -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 -117982.9065 -117982.9143 -117982.9991 0.0211 -5.0731 Dipole moment in unit cell = -0.0000 0.0000 -6.7436 D Electric field for dipole correction = 0.000000 -0.000000 0.001864 Ry/Bohr/e siesta: 2 -117983.0070 -117982.9064 -117982.9907 0.1275 -5.1021 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: 3 -117982.9064 -117982.9140 -117983.0068 0.0197 -5.0758 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: 4 -117982.9064 -117982.9139 -117982.9983 0.0194 -5.0758 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: 5 -117982.9059 -117982.9102 -117982.9946 0.0169 -5.0744 Dipole moment in unit cell = -0.0000 0.0000 -7.2607 D Electric field for dipole correction = 0.000000 -0.000000 0.002007 Ry/Bohr/e siesta: 6 -117982.9059 -117982.9069 -117982.9920 0.0102 -5.0741 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 -117982.9058 -117982.9064 -117982.9916 0.0068 -5.0741 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: 8 -117982.9059 -117982.9059 -117982.9911 0.0028 -5.0741 Dipole moment in unit cell = -0.0000 0.0000 -7.2728 D Electric field for dipole correction = 0.000000 -0.000000 0.002010 Ry/Bohr/e siesta: 9 -117982.9061 -117982.9057 -117982.9905 0.0054 -5.0748 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: 10 -117982.9061 -117982.9057 -117982.9902 0.0021 -5.0751 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: 11 -117982.9061 -117982.9056 -117982.9902 0.0013 -5.0749 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: 12 -117982.9061 -117982.9056 -117982.9900 0.0010 -5.0747 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: 13 -117982.9060 -117982.9057 -117982.9902 0.0009 -5.0750 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: 14 -117982.9060 -117982.9057 -117982.9904 0.0005 -5.0750 Dipole moment in unit cell = -0.0000 0.0000 -7.2761 D Electric field for dipole correction = 0.000000 -0.000000 0.002011 Ry/Bohr/e siesta: E_KS(eV) = -117982.9057 siesta: Atomic forces (eV/Ang): 1 -0.002625 -0.009326 0.000523 2 -0.009827 -0.004336 -0.011063 3 -0.005573 0.016270 0.004164 4 -0.007504 0.004973 0.022997 5 0.002750 0.002425 -0.005799 6 -0.061087 0.025225 -0.026079 7 -0.025242 0.014970 0.012825 8 -0.006404 -0.002953 -0.003933 9 0.004312 0.003871 0.004517 10 0.000818 -0.013797 -0.016747 11 -0.002346 -0.020840 -0.007322 12 -0.000043 0.009297 -0.019763 13 0.001488 -0.006745 0.002234 14 0.022518 -0.015652 0.013390 15 0.013813 -0.043433 0.002433 16 0.013942 -0.005999 0.009659 17 -0.002970 -0.009447 -0.006429 18 0.010106 -0.016143 0.040258 19 -0.003529 0.012875 0.003544 20 0.025093 0.017727 0.001961 21 0.027122 0.043647 0.000787 22 0.006642 0.012271 0.041349 23 0.001421 0.017542 0.002952 24 0.086243 -0.032038 0.064273 25 0.020221 -0.006047 -0.008615 26 0.009496 -0.008325 0.005140 27 0.016711 0.003883 0.001361 28 0.001483 0.017257 0.008065 29 0.003995 0.022040 0.004964 30 -0.002844 0.000783 -0.043329 31 -0.013640 -0.005142 -0.004052 32 -0.006446 -0.002466 0.007721 33 0.014296 -0.000166 0.006055 34 -0.008114 0.025039 0.000316 35 0.003088 0.010927 0.002983 36 0.000434 0.006143 -0.037058 37 -0.017167 -0.009343 0.016922 38 0.003969 -0.007854 0.009449 39 -0.014193 0.001645 0.004435 40 -0.006230 0.010543 0.005485 41 -0.022523 0.003367 0.004610 42 -0.002408 0.007351 -0.008527 43 0.008937 0.001754 0.001575 44 0.014826 0.005453 0.009005 45 0.009120 -0.010200 -0.003682 46 0.017411 -0.016697 -0.014693 47 -0.006101 0.024271 0.000161 48 -0.013072 0.040416 0.012284 49 -0.029536 -0.085790 -0.759225 50 0.010392 0.028475 0.276467 51 -0.011871 0.116391 0.417515 52 -0.015470 0.024972 0.253879 53 0.037337 0.062645 0.398742 54 0.006886 -0.036525 0.239657 55 0.058642 0.129765 0.566159 56 0.013451 -0.065674 0.511959 57 -0.017873 0.166910 0.633578 58 0.157014 -0.023137 0.068412 59 -0.039416 0.098365 0.494882 60 -0.122088 -0.151522 0.682584 61 -0.021857 0.014546 0.093997 62 -0.093330 0.091270 0.124184 63 -0.017144 0.008649 0.153891 64 0.053150 0.067378 0.020736 65 0.044473 0.021672 0.104099 66 0.055675 0.038344 -0.083743 67 0.052610 -0.119842 -0.086145 68 0.014272 0.050551 -0.001886 69 0.039999 -0.121934 -0.147355 70 0.007345 0.096275 -0.062177 71 -0.115736 -0.126482 -0.234941 72 -0.019633 -0.009031 -0.007007 73 0.008061 0.009956 -0.051085 74 0.021137 -0.006361 0.006308 75 0.003980 0.008579 -0.056679 76 -0.004341 0.007678 -0.028717 77 -0.007231 0.007668 -0.056808 78 -0.008880 0.000373 -0.011128 79 -0.007123 0.021555 0.012810 80 -0.006105 -0.017523 0.004917 81 0.000667 0.024907 0.029002 82 -0.001021 -0.017897 0.013063 83 0.004295 0.017490 0.011917 84 0.007885 -0.008828 -0.007200 85 0.000612 0.020434 0.097309 86 0.003440 0.045514 0.072231 87 0.002058 0.029333 0.110827 88 0.004889 0.040770 0.089625 89 -0.004829 0.023202 0.108075 90 -0.010939 0.047312 0.104664 91 0.007746 -0.020333 -0.109574 92 0.002899 -0.010615 -0.101901 93 -0.006474 -0.024158 -0.117222 94 -0.007094 -0.014533 -0.101467 95 -0.001956 -0.019456 -0.107548 96 0.003830 -0.006762 -0.094156 97 -0.000923 0.024820 0.151706 98 -0.001052 0.019081 0.156503 99 -0.000352 0.026952 0.155800 100 -0.000283 0.019689 0.159738 101 0.001856 0.024304 0.152115 102 0.002883 0.017713 0.157594 103 0.003269 -0.015976 0.019140 104 0.003820 -0.018847 0.012567 105 -0.000982 -0.016562 0.013418 106 -0.001618 -0.019127 0.009148 107 -0.002156 -0.015077 0.017250 108 -0.001114 -0.018114 0.015656 109 0.000065 -0.172012 -0.166887 110 -0.000218 -0.168681 -0.170312 111 0.001489 -0.170489 -0.167964 112 0.001312 -0.167628 -0.171306 113 -0.002574 -0.170510 -0.168741 114 -0.001843 -0.167869 -0.172278 115 0.000178 0.067352 -0.204650 116 -0.001436 0.072306 -0.203572 117 -0.002040 0.066590 -0.201755 118 -0.001633 0.070672 -0.202843 119 0.001642 0.064747 -0.203738 120 0.001250 0.071452 -0.202141 121 -0.000140 0.067886 -0.342447 122 -0.000106 0.065944 -0.339284 123 0.000555 0.068995 -0.336390 124 0.000585 0.066725 -0.335763 125 -0.000457 0.067175 -0.349923 126 -0.000278 0.064748 -0.350400 127 -0.000056 -0.029981 -0.205411 128 0.000087 -0.030653 -0.207623 129 0.000115 -0.030742 -0.210323 130 -0.000019 -0.031033 -0.209859 131 -0.000057 -0.028844 -0.197065 132 -0.000136 -0.028917 -0.196047 133 -0.020233 -0.015606 0.019667 ---------------------------------------- Tot 0.132567 0.180078 -0.889587 ---------------------------------------- Max 0.759225 Res 0.113970 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.086243 constrained Stress-tensor-Voigt (kbar): -18.21 -17.23 -8.79 -0.07 -0.48 -0.07 (Free)E + p*V (eV/cell) -117934.2124 Target enthalpy (eV/cell) -117982.9904 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 1.849 -0.027 1.633 1.894 1.671 -0.077 -0.140 -0.079 0.007 0.006 0.004 0.006 0.006 2 6.736 1.847 -0.025 1.648 1.877 1.648 -0.077 -0.133 -0.076 0.006 0.006 0.003 0.006 0.007 3 6.758 1.849 -0.029 1.652 1.913 1.631 -0.071 -0.134 -0.080 0.007 0.005 0.004 0.005 0.007 4 6.769 1.808 -0.021 1.715 1.804 1.726 -0.096 -0.097 -0.095 0.007 0.006 0.004 0.003 0.005 5 6.736 1.851 -0.027 1.655 1.893 1.624 -0.077 -0.136 -0.075 0.006 0.006 0.003 0.006 0.006 6 6.762 1.846 -0.029 1.657 1.876 1.671 -0.082 -0.126 -0.077 0.007 0.005 0.004 0.005 0.006 7 6.785 1.876 -0.047 1.702 1.799 1.728 -0.096 -0.109 -0.099 0.007 0.006 0.005 0.006 0.008 8 6.751 1.852 -0.029 1.666 1.896 1.631 -0.081 -0.138 -0.074 0.007 0.006 0.004 0.006 0.006 9 6.765 1.790 -0.011 1.717 1.833 1.687 -0.088 -0.099 -0.087 0.003 0.004 0.003 0.005 0.008 10 6.743 1.847 -0.025 1.678 1.880 1.625 -0.079 -0.136 -0.075 0.006 0.006 0.004 0.006 0.007 11 6.736 1.850 -0.026 1.656 1.898 1.620 -0.075 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 12 6.786 1.795 -0.013 1.683 1.845 1.715 -0.079 -0.100 -0.085 0.007 0.005 0.004 0.005 0.004 25 6.803 1.860 -0.043 1.759 1.747 1.750 -0.101 -0.107 -0.097 0.007 0.008 0.006 0.008 0.006 26 6.797 1.861 -0.042 1.744 1.752 1.756 -0.100 -0.107 -0.101 0.006 0.007 0.005 0.008 0.007 27 6.799 1.871 -0.047 1.722 1.806 1.729 -0.104 -0.116 -0.097 0.009 0.006 0.007 0.006 0.006 28 6.807 1.858 -0.041 1.747 1.761 1.759 -0.098 -0.109 -0.103 0.006 0.008 0.005 0.008 0.007 29 6.806 1.858 -0.041 1.753 1.759 1.751 -0.101 -0.109 -0.098 0.007 0.008 0.006 0.008 0.006 30 6.801 1.857 -0.040 1.746 1.760 1.752 -0.099 -0.108 -0.101 0.006 0.008 0.005 0.008 0.007 31 6.794 1.860 -0.040 1.750 1.748 1.750 -0.100 -0.107 -0.099 0.006 0.008 0.005 0.007 0.006 32 6.801 1.857 -0.040 1.751 1.764 1.742 -0.100 -0.108 -0.097 0.007 0.007 0.006 0.008 0.006 33 6.792 1.860 -0.041 1.746 1.755 1.740 -0.097 -0.107 -0.098 0.006 0.007 0.005 0.007 0.006 34 6.777 1.821 -0.025 1.773 1.713 1.761 -0.102 -0.086 -0.106 0.006 0.004 0.007 0.005 0.006 35 6.792 1.860 -0.040 1.744 1.755 1.743 -0.097 -0.107 -0.098 0.006 0.007 0.005 0.007 0.006 36 6.813 1.859 -0.046 1.741 1.818 1.729 -0.107 -0.113 -0.102 0.007 0.006 0.006 0.006 0.008 49 6.839 1.857 -0.046 1.780 1.759 1.774 -0.109 -0.102 -0.109 0.007 0.008 0.006 0.008 0.007 50 6.820 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.821 1.855 -0.042 1.767 1.752 1.768 -0.104 -0.103 -0.105 0.007 0.008 0.006 0.008 0.007 52 6.820 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.818 1.855 -0.042 1.765 1.754 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 54 6.819 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.812 1.856 -0.041 1.755 1.757 1.761 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.815 1.855 -0.041 1.757 1.763 1.759 -0.102 -0.109 -0.101 0.007 0.008 0.006 0.008 0.007 57 6.810 1.856 -0.041 1.757 1.755 1.759 -0.101 -0.107 -0.101 0.006 0.007 0.006 0.008 0.007 58 6.828 1.856 -0.043 1.770 1.758 1.770 -0.106 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.813 1.856 -0.041 1.757 1.758 1.760 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 60 6.812 1.855 -0.041 1.761 1.753 1.760 -0.102 -0.107 -0.101 0.007 0.008 0.006 0.008 0.007 73 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 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 1.765 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 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 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 -0.042 1.766 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 1.748 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 1.768 -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 1.748 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 1.766 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 1.749 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 1.773 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 1.736 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 11.151 0.358 0.222 1.966 1.978 1.968 1.979 1.960 0.009 0.007 0.009 0.007 0.009 0.229 0.227 0.222 14 11.139 0.320 0.248 1.960 1.971 1.962 1.972 1.956 0.010 0.009 0.011 0.010 0.010 0.227 0.239 0.233 15 11.162 0.414 0.226 1.967 1.982 1.968 1.989 1.964 0.011 0.006 0.004 0.003 0.010 0.234 0.181 0.205 16 11.134 0.325 0.243 1.955 1.979 1.966 1.974 1.968 0.010 0.007 0.010 0.008 0.010 0.216 0.230 0.232 17 11.136 0.332 0.241 1.963 1.976 1.967 1.979 1.959 0.010 0.008 0.010 0.007 0.010 0.224 0.228 0.223 18 11.115 0.301 0.258 1.953 1.977 1.963 1.974 1.961 0.011 0.008 0.011 0.008 0.010 0.221 0.230 0.228 19 11.135 0.328 0.244 1.952 1.975 1.960 1.973 1.957 0.011 0.009 0.011 0.009 0.011 0.230 0.233 0.231 20 11.131 0.318 0.246 1.971 1.976 1.972 1.977 1.952 0.009 0.007 0.010 0.007 0.010 0.224 0.231 0.222 21 11.139 0.332 0.242 1.947 1.974 1.966 1.973 1.964 0.010 0.009 0.011 0.008 0.011 0.233 0.235 0.224 22 11.142 0.106 0.398 1.975 1.976 1.980 1.975 1.977 0.006 0.007 0.005 0.005 0.006 0.252 0.242 0.232 23 11.140 0.335 0.239 1.950 1.974 1.967 1.974 1.963 0.010 0.009 0.011 0.008 0.011 0.230 0.234 0.225 24 11.154 0.430 0.213 1.970 1.986 1.971 1.981 1.968 0.009 0.004 0.002 0.006 0.011 0.213 0.167 0.223 37 11.191 0.279 0.291 1.977 1.979 1.969 1.976 1.973 0.004 0.004 0.006 0.005 0.006 0.237 0.243 0.243 38 11.181 0.365 0.220 1.973 1.978 1.972 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.233 0.224 0.229 39 11.180 0.343 0.239 1.976 1.978 1.973 1.977 1.976 0.005 0.005 0.008 0.006 0.006 0.224 0.223 0.242 40 11.180 0.363 0.221 1.972 1.978 1.972 1.980 1.975 0.006 0.006 0.008 0.005 0.006 0.233 0.225 0.229 41 11.186 0.356 0.228 1.976 1.977 1.974 1.979 1.973 0.006 0.006 0.007 0.005 0.006 0.232 0.227 0.235 42 11.176 0.362 0.221 1.974 1.979 1.973 1.979 1.974 0.006 0.005 0.008 0.005 0.007 0.231 0.223 0.230 43 11.193 0.372 0.219 1.974 1.978 1.974 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.232 0.224 0.237 44 11.185 0.374 0.214 1.975 1.979 1.974 1.979 1.971 0.006 0.005 0.008 0.006 0.007 0.231 0.227 0.229 45 11.188 0.375 0.216 1.974 1.978 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.232 0.222 0.233 46 11.180 0.368 0.221 1.978 1.978 1.972 1.977 1.973 0.006 0.006 0.009 0.007 0.006 0.234 0.219 0.227 47 11.203 0.386 0.212 1.973 1.980 1.974 1.978 1.976 0.006 0.005 0.008 0.006 0.006 0.225 0.229 0.239 48 11.168 0.331 0.243 1.977 1.978 1.972 1.979 1.974 0.006 0.006 0.008 0.006 0.005 0.238 0.224 0.222 61 11.172 0.333 0.236 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.229 0.233 62 11.157 0.319 0.242 1.976 1.979 1.973 1.980 1.975 0.005 0.005 0.007 0.005 0.006 0.228 0.225 0.233 63 11.166 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 0.232 64 11.173 0.330 0.238 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.230 0.234 65 11.171 0.331 0.237 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 66 11.174 0.328 0.240 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.232 0.234 67 11.173 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.228 68 11.170 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 0.227 0.230 69 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 70 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 0.230 0.228 0.230 71 11.178 0.338 0.235 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.006 0.005 0.006 0.233 0.232 0.229 72 11.172 0.342 0.230 1.976 1.980 1.973 1.979 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 0.233 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 0.321 0.244 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 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 0.231 91 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 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 1.975 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 0.201 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 2.138 0.477 0.034 0.174 0.279 0.154 0.122 0.061 0.141 0.153 0.128 0.113 0.142 0.158 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1647 MB siesta: ============================== Begin CG move = 135 ============================== outcoor: Atomic coordinates (fractional): 0.48532536 0.42068540 0.37794879 1 1 O 0.48174461 0.91945257 0.37391673 1 2 O 0.98565956 0.15452625 0.38210228 1 3 O 0.99130608 0.64689441 0.37401689 1 4 O 0.65314670 0.16895204 0.37598375 1 5 O 0.64220510 0.67625497 0.38242118 1 6 O 0.82677039 0.42371065 0.38133275 1 7 O 0.82085948 0.91079012 0.37616721 1 8 O 0.14423642 0.43159943 0.37567730 1 9 O 0.14981640 0.91096901 0.37579043 1 10 O 0.31501237 0.17080005 0.37590146 1 11 O 0.30635077 0.66150746 0.37617025 1 12 O 0.65189922 0.33775947 0.36807860 2 13 Zn 0.65046473 0.83630134 0.36584096 2 14 Zn 0.99441438 0.31987026 0.38429794 2 15 Zn 0.98475531 0.82744731 0.36538354 2 16 Zn 0.31814254 0.33848100 0.36724170 2 17 Zn 0.31762245 0.83012824 0.36572542 2 18 Zn 0.48386827 0.08814493 0.36568621 2 19 Zn 0.48520234 0.58740284 0.36789710 2 20 Zn 0.15140749 0.07873553 0.36755386 2 21 Zn -0.06842899 0.49257110 0.34858449 2 22 Zn 0.81833503 0.07935258 0.36769236 2 23 Zn 0.80683268 0.59736642 0.38963441 2 24 Zn 0.64534039 0.33398223 0.32455725 1 25 O 0.65296495 0.83011009 0.32290172 1 26 O 0.97916286 0.34282850 0.32427358 1 27 O 0.98460201 0.83376053 0.32249949 1 28 O 0.31807585 0.33642359 0.32363444 1 29 O 0.31530648 0.83009314 0.32247795 1 30 O 0.48380890 0.08320358 0.32203764 1 31 O 0.48465612 0.58670030 0.32406381 1 32 O 0.14970010 0.08799288 0.32344181 1 33 O 0.14724504 0.58122214 0.32671829 1 34 O 0.81860113 0.08739705 0.32355386 1 35 O 0.82316586 0.57661785 0.31960409 1 36 O 0.80583132 0.40327082 0.30695506 2 37 Zn 0.81728760 0.92088686 0.30959599 2 38 Zn 0.15144738 0.41248022 0.30933323 2 39 Zn 0.15141948 0.92117736 0.30958700 2 40 Zn 0.48357943 0.42063994 0.30968915 2 41 Zn 0.48430033 0.91340146 0.30962798 2 42 Zn 0.65049499 0.16903399 0.30929555 2 43 Zn 0.65229141 0.66314646 0.30913397 2 44 Zn 0.31766096 0.17042606 0.30921991 2 45 Zn 0.31709579 0.66357592 0.30912753 2 46 Zn 0.98414452 0.17193222 0.30965907 2 47 Zn 0.98520346 0.67144039 0.30754558 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 0.15984532 0.58511933 0.36628149 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: 136 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = -0.0000 0.0000 -7.2736 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 -117982.9059 -117982.9047 -117982.9893 0.0016 -5.0752 Dipole moment in unit cell = -0.0000 0.0000 -7.3400 D Electric field for dipole correction = 0.000000 -0.000000 0.002029 Ry/Bohr/e siesta: 2 -117982.9079 -117982.9051 -117982.9899 0.0505 -5.0670 Dipole moment in unit cell = -0.0000 0.0000 -7.2761 D Electric field for dipole correction = 0.000000 -0.000000 0.002011 Ry/Bohr/e siesta: 3 -117982.9059 -117982.9047 -117982.9886 0.0004 -5.0750 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: E_KS(eV) = -117982.9048 siesta: Atomic forces (eV/Ang): 1 -0.003027 -0.006448 -0.000073 2 -0.011632 -0.006593 -0.011065 3 -0.002084 0.016716 0.003568 4 -0.002760 0.002383 0.028964 5 0.004093 0.001749 -0.004328 6 -0.046805 0.018735 -0.026847 7 -0.019069 0.012312 0.012954 8 -0.006297 -0.002729 -0.003709 9 0.008414 0.000991 0.007014 10 0.009375 -0.010867 -0.016195 11 -0.001550 -0.019274 -0.008222 12 0.001215 0.012337 -0.021477 13 -0.001596 -0.005888 -0.000799 14 0.017570 -0.010746 0.013569 15 0.007020 -0.037445 0.002514 16 0.010565 -0.004344 0.009360 17 -0.004324 -0.008691 -0.004048 18 0.006795 -0.010186 0.024179 19 -0.002671 0.006801 0.004715 20 0.017716 0.017103 0.006828 21 0.019097 0.034818 0.001632 22 0.003882 0.012327 0.038464 23 0.002750 0.014114 0.001218 24 0.067476 -0.027705 0.065348 25 0.019426 -0.005983 -0.007424 26 0.005789 -0.006486 0.006759 27 0.012988 0.004594 0.001322 28 0.002367 0.020596 0.008656 29 -0.000003 0.018767 0.002929 30 -0.002224 -0.003602 -0.052055 31 -0.011948 -0.005059 -0.002569 32 -0.005501 -0.000477 0.006600 33 0.013122 0.003391 0.007633 34 -0.008954 0.025813 0.005881 35 0.002452 0.013800 0.006308 36 0.002801 0.002997 -0.035871 37 -0.015116 -0.007245 0.012966 38 0.003296 -0.007412 0.006233 39 -0.012090 0.003919 0.004044 40 -0.004551 0.011163 0.004439 41 -0.018769 0.003001 0.005729 42 -0.000558 0.007467 -0.006878 43 0.005141 -0.001284 -0.001479 44 0.013258 0.003070 0.009276 45 0.008473 -0.007866 -0.002532 46 0.016166 -0.017980 -0.015967 47 -0.003028 0.019130 -0.001324 48 -0.009144 0.038179 0.013641 49 -0.029460 -0.086279 -0.756534 50 0.010728 0.028040 0.276923 51 -0.011823 0.115820 0.417293 52 -0.014800 0.023989 0.256281 53 0.036966 0.062818 0.398039 54 0.005747 -0.037307 0.241032 55 0.058944 0.130657 0.566529 56 0.013138 -0.065209 0.511445 57 -0.018032 0.167842 0.633889 58 0.156197 -0.022957 0.066716 59 -0.039509 0.098308 0.494519 60 -0.121619 -0.149312 0.684948 61 -0.021867 0.014438 0.094202 62 -0.093343 0.091111 0.124181 63 -0.017003 0.008657 0.153959 64 0.053194 0.067196 0.020690 65 0.044341 0.021661 0.104160 66 0.055706 0.038235 -0.083543 67 0.052611 -0.119763 -0.086177 68 0.014195 0.050552 -0.002655 69 0.039909 -0.121928 -0.147465 70 0.007306 0.096484 -0.062185 71 -0.115629 -0.126521 -0.234922 72 -0.019479 -0.008895 -0.006954 73 0.008063 0.009973 -0.051167 74 0.021144 -0.006325 0.006274 75 0.003908 0.008544 -0.056714 76 -0.004329 0.007739 -0.028707 77 -0.007170 0.007668 -0.056832 78 -0.008886 0.000414 -0.011165 79 -0.007124 0.021559 0.012790 80 -0.006080 -0.017559 0.005018 81 0.000690 0.024906 0.028980 82 -0.000982 -0.017957 0.013051 83 0.004285 0.017505 0.011880 84 0.007810 -0.008890 -0.007205 85 0.000598 0.020425 0.097357 86 0.003441 0.045503 0.072234 87 0.002057 0.029344 0.110841 88 0.004875 0.040738 0.089615 89 -0.004817 0.023194 0.108128 90 -0.010924 0.047305 0.104658 91 0.007735 -0.020337 -0.109556 92 0.002881 -0.010600 -0.101905 93 -0.006469 -0.024176 -0.117193 94 -0.007094 -0.014516 -0.101431 95 -0.001947 -0.019470 -0.107539 96 0.003849 -0.006742 -0.094174 97 -0.000921 0.024813 0.151709 98 -0.001047 0.019090 0.156513 99 -0.000353 0.026952 0.155793 100 -0.000280 0.019689 0.159748 101 0.001849 0.024311 0.152106 102 0.002870 0.017719 0.157613 103 0.003267 -0.015968 0.019148 104 0.003819 -0.018856 0.012563 105 -0.000983 -0.016553 0.013424 106 -0.001623 -0.019137 0.009152 107 -0.002156 -0.015068 0.017247 108 -0.001108 -0.018119 0.015656 109 0.000069 -0.172014 -0.166885 110 -0.000220 -0.168682 -0.170315 111 0.001487 -0.170493 -0.167958 112 0.001309 -0.167628 -0.171307 113 -0.002574 -0.170511 -0.168728 114 -0.001842 -0.167873 -0.172276 115 0.000177 0.067346 -0.204642 116 -0.001438 0.072309 -0.203572 117 -0.002037 0.066587 -0.201746 118 -0.001630 0.070675 -0.202845 119 0.001642 0.064746 -0.203735 120 0.001252 0.071453 -0.202148 121 -0.000140 0.067889 -0.342440 122 -0.000106 0.065945 -0.339270 123 0.000551 0.068999 -0.336383 124 0.000586 0.066725 -0.335752 125 -0.000459 0.067179 -0.349920 126 -0.000277 0.064748 -0.350393 127 -0.000056 -0.029982 -0.205420 128 0.000088 -0.030654 -0.207631 129 0.000115 -0.030744 -0.210332 130 -0.000019 -0.031034 -0.209868 131 -0.000057 -0.028845 -0.197074 132 -0.000136 -0.028918 -0.196054 133 -0.019907 -0.019391 0.011519 ---------------------------------------- Tot 0.119187 0.174547 -0.903014 ---------------------------------------- Max 0.756534 Res 0.113859 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.067476 constrained Stress-tensor-Voigt (kbar): -18.20 -17.23 -8.79 -0.08 -0.48 -0.07 (Free)E + p*V (eV/cell) -117934.2124 Target enthalpy (eV/cell) -117982.9894 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 1.849 -0.027 1.633 1.894 1.671 -0.077 -0.140 -0.079 0.007 0.006 0.004 0.006 0.006 2 6.736 1.847 -0.025 1.648 1.877 1.648 -0.077 -0.133 -0.076 0.006 0.006 0.003 0.006 0.007 3 6.758 1.849 -0.029 1.652 1.913 1.631 -0.071 -0.134 -0.080 0.007 0.005 0.004 0.005 0.007 4 6.769 1.808 -0.021 1.715 1.804 1.726 -0.096 -0.097 -0.095 0.007 0.006 0.004 0.003 0.005 5 6.736 1.851 -0.027 1.655 1.893 1.624 -0.077 -0.136 -0.075 0.006 0.006 0.003 0.006 0.006 6 6.762 1.846 -0.029 1.657 1.876 1.671 -0.082 -0.126 -0.077 0.007 0.005 0.004 0.005 0.006 7 6.785 1.876 -0.047 1.702 1.799 1.728 -0.096 -0.109 -0.099 0.007 0.006 0.005 0.006 0.008 8 6.751 1.852 -0.029 1.666 1.896 1.631 -0.081 -0.138 -0.074 0.007 0.006 0.004 0.006 0.006 9 6.765 1.790 -0.011 1.717 1.833 1.687 -0.088 -0.099 -0.087 0.003 0.004 0.003 0.005 0.008 10 6.743 1.847 -0.025 1.678 1.880 1.625 -0.079 -0.136 -0.075 0.006 0.006 0.004 0.006 0.007 11 6.736 1.850 -0.026 1.656 1.898 1.620 -0.075 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 12 6.786 1.795 -0.013 1.683 1.845 1.715 -0.079 -0.100 -0.085 0.007 0.005 0.004 0.005 0.004 25 6.803 1.860 -0.043 1.759 1.747 1.750 -0.101 -0.107 -0.097 0.007 0.008 0.006 0.008 0.006 26 6.797 1.861 -0.042 1.744 1.752 1.756 -0.100 -0.107 -0.101 0.006 0.007 0.005 0.008 0.007 27 6.799 1.871 -0.047 1.722 1.806 1.729 -0.104 -0.116 -0.097 0.009 0.006 0.007 0.006 0.006 28 6.807 1.858 -0.041 1.747 1.761 1.759 -0.098 -0.109 -0.103 0.006 0.008 0.005 0.008 0.007 29 6.806 1.858 -0.041 1.753 1.759 1.751 -0.101 -0.109 -0.098 0.007 0.008 0.006 0.008 0.006 30 6.801 1.857 -0.040 1.746 1.760 1.752 -0.099 -0.108 -0.101 0.006 0.008 0.005 0.008 0.007 31 6.794 1.860 -0.040 1.750 1.748 1.750 -0.100 -0.107 -0.099 0.006 0.008 0.005 0.007 0.006 32 6.801 1.857 -0.040 1.751 1.764 1.742 -0.100 -0.108 -0.097 0.007 0.007 0.006 0.008 0.006 33 6.792 1.860 -0.041 1.746 1.755 1.740 -0.097 -0.107 -0.098 0.006 0.007 0.005 0.007 0.006 34 6.777 1.821 -0.025 1.773 1.713 1.761 -0.102 -0.086 -0.106 0.006 0.004 0.007 0.005 0.006 35 6.792 1.860 -0.040 1.744 1.755 1.743 -0.097 -0.107 -0.098 0.006 0.007 0.005 0.007 0.006 36 6.813 1.859 -0.046 1.741 1.818 1.729 -0.107 -0.113 -0.102 0.007 0.006 0.006 0.006 0.008 49 6.839 1.857 -0.046 1.780 1.759 1.774 -0.109 -0.102 -0.109 0.007 0.008 0.006 0.008 0.007 50 6.820 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.821 1.855 -0.042 1.767 1.752 1.768 -0.104 -0.103 -0.105 0.007 0.008 0.006 0.008 0.007 52 6.820 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.818 1.855 -0.042 1.765 1.754 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 54 6.819 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.812 1.856 -0.041 1.755 1.757 1.761 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.815 1.855 -0.041 1.757 1.763 1.759 -0.102 -0.109 -0.101 0.007 0.008 0.006 0.008 0.007 57 6.810 1.856 -0.041 1.757 1.755 1.759 -0.101 -0.107 -0.101 0.006 0.007 0.006 0.008 0.007 58 6.828 1.856 -0.043 1.770 1.758 1.770 -0.106 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.813 1.856 -0.041 1.757 1.758 1.760 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 60 6.812 1.855 -0.041 1.761 1.753 1.760 -0.102 -0.107 -0.101 0.007 0.008 0.006 0.008 0.007 73 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 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 1.765 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 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 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 -0.042 1.766 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 1.748 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 1.768 -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 1.748 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 1.766 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 1.749 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 1.773 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 1.736 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 11.151 0.358 0.222 1.966 1.978 1.968 1.979 1.960 0.009 0.007 0.009 0.007 0.009 0.229 0.227 0.222 14 11.139 0.320 0.248 1.960 1.971 1.962 1.972 1.956 0.010 0.009 0.011 0.010 0.010 0.227 0.239 0.233 15 11.162 0.414 0.226 1.967 1.982 1.968 1.989 1.964 0.011 0.006 0.004 0.003 0.010 0.234 0.181 0.205 16 11.134 0.325 0.244 1.955 1.979 1.966 1.974 1.968 0.010 0.007 0.010 0.008 0.010 0.216 0.230 0.232 17 11.136 0.332 0.241 1.963 1.976 1.967 1.979 1.959 0.010 0.008 0.010 0.007 0.010 0.224 0.228 0.223 18 11.115 0.302 0.258 1.953 1.977 1.963 1.974 1.961 0.011 0.008 0.011 0.008 0.010 0.221 0.230 0.228 19 11.135 0.328 0.244 1.952 1.975 1.960 1.973 1.957 0.011 0.009 0.011 0.009 0.011 0.230 0.233 0.231 20 11.131 0.318 0.246 1.971 1.976 1.972 1.977 1.952 0.009 0.007 0.010 0.007 0.010 0.224 0.231 0.222 21 11.139 0.332 0.242 1.947 1.974 1.966 1.973 1.964 0.010 0.009 0.011 0.008 0.011 0.233 0.235 0.224 22 11.142 0.106 0.398 1.975 1.976 1.980 1.975 1.977 0.006 0.007 0.005 0.005 0.006 0.252 0.242 0.232 23 11.140 0.335 0.239 1.950 1.974 1.967 1.974 1.963 0.010 0.009 0.011 0.008 0.011 0.230 0.234 0.225 24 11.154 0.430 0.213 1.970 1.986 1.971 1.981 1.968 0.009 0.004 0.002 0.006 0.011 0.213 0.167 0.223 37 11.191 0.279 0.291 1.977 1.979 1.969 1.976 1.973 0.004 0.004 0.006 0.005 0.006 0.237 0.243 0.243 38 11.181 0.365 0.220 1.973 1.978 1.972 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.233 0.224 0.229 39 11.180 0.343 0.239 1.976 1.978 1.973 1.977 1.976 0.005 0.005 0.008 0.006 0.006 0.224 0.223 0.242 40 11.180 0.363 0.221 1.972 1.978 1.972 1.980 1.975 0.006 0.006 0.008 0.005 0.006 0.233 0.225 0.229 41 11.186 0.356 0.228 1.976 1.977 1.974 1.978 1.973 0.006 0.006 0.007 0.005 0.006 0.232 0.227 0.235 42 11.176 0.362 0.221 1.974 1.979 1.973 1.979 1.974 0.006 0.005 0.008 0.005 0.007 0.231 0.223 0.230 43 11.193 0.372 0.219 1.974 1.978 1.974 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.232 0.224 0.237 44 11.185 0.374 0.214 1.975 1.979 1.974 1.979 1.971 0.006 0.005 0.008 0.006 0.007 0.231 0.227 0.229 45 11.188 0.375 0.216 1.974 1.978 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.232 0.222 0.233 46 11.180 0.368 0.221 1.978 1.978 1.972 1.977 1.973 0.006 0.006 0.009 0.007 0.006 0.234 0.219 0.227 47 11.203 0.386 0.212 1.973 1.980 1.974 1.978 1.976 0.006 0.005 0.008 0.006 0.006 0.225 0.229 0.239 48 11.168 0.331 0.244 1.977 1.978 1.972 1.979 1.974 0.006 0.006 0.008 0.006 0.005 0.238 0.224 0.222 61 11.172 0.333 0.236 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.229 0.233 62 11.157 0.319 0.242 1.976 1.979 1.973 1.980 1.975 0.005 0.005 0.007 0.005 0.006 0.228 0.225 0.233 63 11.166 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 0.232 64 11.173 0.330 0.238 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.230 0.234 65 11.171 0.331 0.237 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 66 11.174 0.328 0.240 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.232 0.234 67 11.173 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.228 68 11.170 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 0.227 0.230 69 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 70 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 0.230 0.228 0.230 71 11.178 0.338 0.235 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.006 0.005 0.006 0.233 0.232 0.229 72 11.172 0.342 0.230 1.976 1.980 1.973 1.979 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 0.233 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 0.321 0.244 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 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 0.231 91 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 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 1.975 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 0.201 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 2.138 0.477 0.034 0.174 0.279 0.154 0.122 0.061 0.141 0.153 0.128 0.113 0.142 0.158 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 50. Mean atomic displacement = 0.0034 * Maximum dynamic memory allocated = 1647 MB siesta: ============================== Begin CG move = 136 ============================== outcoor: Atomic coordinates (fractional): 0.48525964 0.42070105 0.37795078 1 1 O 0.48152589 0.91932247 0.37385764 1 2 O 0.98570244 0.15466416 0.38210616 1 3 O 0.99140941 0.64682777 0.37410297 1 4 O 0.65322856 0.16892260 0.37598737 1 5 O 0.64210744 0.67625223 0.38238604 1 6 O 0.82668674 0.42374857 0.38137372 1 7 O 0.82079965 0.91076285 0.37616645 1 8 O 0.14440983 0.43153244 0.37569678 1 9 O 0.15011882 0.91089132 0.37572122 1 10 O 0.31501185 0.17063925 0.37588753 1 11 O 0.30638498 0.66166961 0.37609371 1 12 O 0.65180501 0.33772281 0.36806061 2 13 Zn 0.65050294 0.83626975 0.36586202 2 14 Zn 0.99432382 0.31973533 0.38430673 2 15 Zn 0.98484234 0.82746202 0.36540187 2 16 Zn 0.31808683 0.33840679 0.36725700 2 17 Zn 0.31763997 0.83007151 0.36561096 2 18 Zn 0.48388547 0.08812440 0.36569277 2 19 Zn 0.48522696 0.58752899 0.36793690 2 20 Zn 0.15145085 0.07883602 0.36755695 2 21 Zn -0.06848980 0.49261946 0.34864257 2 22 Zn 0.81842200 0.07938945 0.36768903 2 23 Zn 0.80719296 0.59716024 0.38981192 2 24 Zn 0.64546713 0.33389423 0.32454407 1 25 O 0.65291716 0.83010218 0.32292123 1 26 O 0.97912647 0.34285314 0.32426876 1 27 O 0.98465646 0.83400720 0.32251352 1 28 O 0.31798432 0.33647869 0.32363149 1 29 O 0.31528421 0.82994885 0.32227274 1 30 O 0.48375023 0.08313728 0.32204367 1 31 O 0.48463506 0.58668384 0.32407090 1 32 O 0.14977579 0.08806412 0.32345968 1 33 O 0.14719778 0.58134318 0.32675496 1 34 O 0.81859768 0.08751055 0.32357976 1 35 O 0.82329057 0.57657193 0.31955353 1 36 O 0.80573386 0.40324714 0.30695314 2 37 Zn 0.81726812 0.92087586 0.30959133 2 38 Zn 0.15134467 0.41252992 0.30934038 2 39 Zn 0.15142613 0.92129708 0.30956504 2 40 Zn 0.48351571 0.42062229 0.30970677 2 41 Zn 0.48434170 0.91344203 0.30960771 2 42 Zn 0.65048068 0.16891960 0.30928273 2 43 Zn 0.65238219 0.66310730 0.30915435 2 44 Zn 0.31771043 0.17040391 0.30922467 2 45 Zn 0.31718763 0.66330591 0.30906964 2 46 Zn 0.98416264 0.17195693 0.30964940 2 47 Zn 0.98529046 0.67166550 0.30758483 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 0.15978161 0.58491866 0.36627893 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: 137 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = -0.0000 0.0000 -7.1537 D Electric field for dipole correction = 0.000000 -0.000000 0.001977 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117982.9086 -117982.9027 -117982.9874 0.0185 -5.0732 Dipole moment in unit cell = -0.0000 0.0000 -9.9811 D Electric field for dipole correction = 0.000000 -0.000000 0.002759 Ry/Bohr/e siesta: 2 -117983.4654 -117982.8326 -117982.9187 0.6165 -4.6011 Dipole moment in unit cell = -0.0000 0.0000 -7.2735 D Electric field for dipole correction = 0.000000 -0.000000 0.002010 Ry/Bohr/e siesta: 3 -117982.9087 -117982.9015 -117982.9758 0.0176 -5.0626 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: 4 -117982.9084 -117982.9018 -117982.9855 0.0175 -5.0648 Dipole moment in unit cell = -0.0000 0.0000 -7.2332 D Electric field for dipole correction = 0.000000 -0.000000 0.001999 Ry/Bohr/e siesta: 5 -117982.9079 -117982.9023 -117982.9865 0.0163 -5.0687 Dipole moment in unit cell = -0.0000 0.0000 -7.2311 D Electric field for dipole correction = 0.000000 -0.000000 0.001999 Ry/Bohr/e siesta: 6 -117982.9079 -117982.9025 -117982.9870 0.0161 -5.0691 Dipole moment in unit cell = -0.0000 0.0000 -7.2413 D Electric field for dipole correction = 0.000000 -0.000000 0.002001 Ry/Bohr/e siesta: 7 -117982.9079 -117982.9040 -117982.9885 0.0110 -5.0731 Dipole moment in unit cell = -0.0000 0.0000 -7.2316 D Electric field for dipole correction = 0.000000 -0.000000 0.001999 Ry/Bohr/e siesta: 8 -117982.9074 -117982.9053 -117982.9896 0.0073 -5.0757 Dipole moment in unit cell = -0.0000 0.0000 -7.2398 D Electric field for dipole correction = 0.000000 -0.000000 0.002001 Ry/Bohr/e siesta: 9 -117982.9074 -117982.9054 -117982.9904 0.0066 -5.0750 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: 10 -117982.9073 -117982.9063 -117982.9912 0.0031 -5.0718 Dipole moment in unit cell = -0.0000 0.0000 -7.2657 D Electric field for dipole correction = 0.000000 -0.000000 0.002008 Ry/Bohr/e siesta: 11 -117982.9073 -117982.9064 -117982.9911 0.0024 -5.0713 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: 12 -117982.9074 -117982.9067 -117982.9914 0.0016 -5.0712 Dipole moment in unit cell = -0.0000 0.0000 -7.2490 D Electric field for dipole correction = 0.000000 -0.000000 0.002004 Ry/Bohr/e siesta: 13 -117982.9074 -117982.9072 -117982.9918 0.0007 -5.0721 Dipole moment in unit cell = -0.0000 0.0000 -7.2489 D Electric field for dipole correction = 0.000000 -0.000000 0.002004 Ry/Bohr/e siesta: 14 -117982.9075 -117982.9072 -117982.9918 0.0005 -5.0721 Dipole moment in unit cell = -0.0000 0.0000 -7.2485 D Electric field for dipole correction = 0.000000 -0.000000 0.002003 Ry/Bohr/e siesta: E_KS(eV) = -117982.9073 siesta: Atomic forces (eV/Ang): 1 -0.000734 -0.006545 -0.003074 2 0.015985 0.008698 -0.005334 3 -0.006417 -0.035623 0.002655 4 -0.012851 0.007235 0.006843 5 -0.008539 0.003391 -0.003963 6 0.052041 -0.020939 0.016346 7 -0.012991 -0.001913 0.017546 8 0.014259 0.006336 -0.001501 9 -0.023120 -0.015686 0.013022 10 -0.024946 0.012352 -0.012527 11 0.011223 0.008322 0.001779 12 -0.032801 -0.029167 -0.011595 13 0.012081 -0.000788 0.005082 14 0.003483 -0.005849 0.001333 15 0.026185 0.050228 -0.002409 16 0.000850 -0.003716 0.008265 17 0.012802 -0.009145 -0.010004 18 0.008131 -0.011240 0.039283 19 0.006361 0.005459 0.000667 20 0.008973 -0.024196 -0.018086 21 0.004027 0.000577 -0.003207 22 -0.018674 0.012292 -0.016873 23 -0.003301 0.001553 0.002902 24 -0.048412 0.052178 0.096989 25 -0.003990 -0.008482 -0.001526 26 0.015015 -0.004982 0.000163 27 0.009459 0.011007 0.011671 28 -0.004834 0.010636 0.013124 29 0.005397 0.012056 0.008209 30 -0.005784 0.009783 0.001926 31 -0.002886 0.001650 -0.004809 32 0.007514 -0.006304 0.007408 33 0.002593 0.000672 -0.000211 34 -0.012344 0.010028 -0.011033 35 0.008376 -0.006483 -0.007589 36 0.015805 0.002182 -0.006576 37 0.011251 0.001992 0.015096 38 -0.002399 0.010444 0.018259 39 -0.007947 -0.001004 -0.000845 40 -0.001667 0.002250 0.012055 41 -0.006241 0.000804 -0.000577 42 0.000306 -0.004434 -0.002496 43 0.005491 0.002817 0.008806 44 -0.000701 0.011780 0.003996 45 0.002863 0.002901 -0.005279 46 0.002551 0.000840 0.000476 47 -0.004449 0.017837 0.006253 48 -0.020357 0.005621 -0.009544 49 -0.029379 -0.088493 -0.760583 50 0.009969 0.030306 0.278692 51 -0.011701 0.116574 0.419631 52 -0.018559 0.028574 0.244040 53 0.037192 0.061941 0.402910 54 0.010396 -0.033687 0.229087 55 0.058936 0.128075 0.565283 56 0.012351 -0.064567 0.514187 57 -0.017999 0.166158 0.633728 58 0.158998 -0.020137 0.079630 59 -0.039187 0.097796 0.495630 60 -0.122028 -0.156894 0.667424 61 -0.021757 0.014582 0.092528 62 -0.091789 0.091527 0.128541 63 -0.017892 0.007675 0.152576 64 0.055305 0.066990 0.020721 65 0.045266 0.020865 0.102997 66 0.052510 0.038934 -0.083487 67 0.052766 -0.119134 -0.084993 68 0.014120 0.050988 0.002540 69 0.038832 -0.119350 -0.146779 70 0.008665 0.093672 -0.062742 71 -0.115292 -0.124272 -0.234165 72 -0.020966 -0.011083 -0.007159 73 0.008127 0.010010 -0.050452 74 0.021123 -0.006420 0.005169 75 0.004012 0.008773 -0.056896 76 -0.004382 0.007808 -0.029316 77 -0.007301 0.007955 -0.056872 78 -0.008732 0.000347 -0.011912 79 -0.007228 0.021279 0.012540 80 -0.006059 -0.017606 0.005231 81 0.000830 0.024418 0.028803 82 -0.001243 -0.017347 0.012495 83 0.004160 0.016984 0.011584 84 0.008031 -0.008521 -0.007488 85 0.000748 0.020624 0.097064 86 0.003331 0.045339 0.072898 87 0.002104 0.029461 0.110854 88 0.004825 0.040472 0.089614 89 -0.005028 0.023430 0.107884 90 -0.010777 0.047084 0.105106 91 0.007784 -0.020136 -0.109394 92 0.002727 -0.010751 -0.101826 93 -0.006512 -0.023832 -0.116862 94 -0.007025 -0.014877 -0.101619 95 -0.001942 -0.019339 -0.107324 96 0.003932 -0.006799 -0.094088 97 -0.000925 0.024773 0.151705 98 -0.001036 0.019144 0.156441 99 -0.000377 0.026915 0.155870 100 -0.000275 0.019749 0.159588 101 0.001884 0.024236 0.152152 102 0.002833 0.017793 0.157482 103 0.003262 -0.016046 0.019063 104 0.003798 -0.018782 0.012592 105 -0.000993 -0.016603 0.013358 106 -0.001630 -0.019122 0.009184 107 -0.002150 -0.015114 0.017179 108 -0.001089 -0.018075 0.015681 109 0.000059 -0.172004 -0.166923 110 -0.000198 -0.168682 -0.170290 111 0.001510 -0.170480 -0.168003 112 0.001289 -0.167625 -0.171261 113 -0.002578 -0.170518 -0.168825 114 -0.001830 -0.167871 -0.172213 115 0.000180 0.067407 -0.204650 116 -0.001439 0.072250 -0.203553 117 -0.002036 0.066642 -0.201750 118 -0.001628 0.070623 -0.202841 119 0.001641 0.064789 -0.203731 120 0.001249 0.071414 -0.202157 121 -0.000147 0.067885 -0.342407 122 -0.000121 0.065955 -0.339259 123 0.000561 0.068991 -0.336341 124 0.000591 0.066734 -0.335742 125 -0.000466 0.067162 -0.349886 126 -0.000273 0.064773 -0.350386 127 -0.000056 -0.029987 -0.205455 128 0.000086 -0.030659 -0.207664 129 0.000115 -0.030748 -0.210367 130 -0.000019 -0.031039 -0.209901 131 -0.000059 -0.028851 -0.197109 132 -0.000136 -0.028923 -0.196089 133 0.033418 0.033844 0.030507 ---------------------------------------- Tot 0.083911 0.202771 -0.819476 ---------------------------------------- Max 0.760583 Res 0.113689 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.096989 constrained Stress-tensor-Voigt (kbar): -18.20 -17.24 -8.77 -0.11 -0.49 -0.05 (Free)E + p*V (eV/cell) -117934.2327 Target enthalpy (eV/cell) -117982.9919 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 1.849 -0.027 1.632 1.894 1.671 -0.077 -0.140 -0.079 0.007 0.006 0.004 0.006 0.006 2 6.736 1.847 -0.025 1.648 1.878 1.648 -0.078 -0.133 -0.076 0.006 0.006 0.003 0.006 0.007 3 6.759 1.849 -0.029 1.651 1.913 1.633 -0.071 -0.134 -0.080 0.007 0.005 0.004 0.005 0.007 4 6.769 1.808 -0.021 1.715 1.802 1.726 -0.096 -0.097 -0.095 0.007 0.006 0.004 0.003 0.005 5 6.736 1.851 -0.027 1.655 1.893 1.624 -0.077 -0.136 -0.075 0.006 0.006 0.003 0.006 0.006 6 6.761 1.846 -0.029 1.656 1.876 1.671 -0.082 -0.126 -0.077 0.007 0.005 0.004 0.005 0.006 7 6.785 1.876 -0.048 1.703 1.798 1.728 -0.096 -0.109 -0.100 0.007 0.006 0.005 0.006 0.008 8 6.752 1.852 -0.029 1.666 1.896 1.632 -0.081 -0.138 -0.074 0.007 0.006 0.004 0.006 0.006 9 6.765 1.790 -0.011 1.717 1.833 1.687 -0.088 -0.099 -0.087 0.003 0.004 0.003 0.005 0.008 10 6.743 1.846 -0.025 1.678 1.880 1.625 -0.079 -0.136 -0.075 0.006 0.006 0.004 0.006 0.007 11 6.736 1.850 -0.026 1.656 1.899 1.620 -0.076 -0.138 -0.077 0.006 0.006 0.003 0.006 0.007 12 6.786 1.795 -0.013 1.682 1.846 1.714 -0.079 -0.101 -0.085 0.007 0.005 0.004 0.005 0.004 25 6.803 1.860 -0.043 1.759 1.747 1.751 -0.101 -0.107 -0.097 0.007 0.008 0.006 0.008 0.006 26 6.797 1.861 -0.042 1.744 1.752 1.756 -0.099 -0.107 -0.101 0.006 0.007 0.005 0.008 0.006 27 6.798 1.871 -0.047 1.722 1.806 1.729 -0.104 -0.116 -0.097 0.009 0.006 0.007 0.006 0.006 28 6.808 1.858 -0.041 1.747 1.761 1.759 -0.098 -0.109 -0.103 0.006 0.008 0.005 0.008 0.007 29 6.806 1.858 -0.041 1.753 1.759 1.751 -0.101 -0.109 -0.098 0.007 0.008 0.006 0.008 0.006 30 6.801 1.857 -0.040 1.746 1.761 1.752 -0.099 -0.108 -0.101 0.006 0.008 0.005 0.008 0.007 31 6.795 1.860 -0.040 1.750 1.748 1.750 -0.100 -0.107 -0.099 0.006 0.008 0.005 0.007 0.006 32 6.801 1.857 -0.040 1.751 1.764 1.741 -0.100 -0.108 -0.097 0.007 0.007 0.006 0.008 0.006 33 6.792 1.860 -0.040 1.746 1.755 1.740 -0.097 -0.107 -0.098 0.006 0.007 0.005 0.007 0.006 34 6.777 1.821 -0.025 1.773 1.713 1.761 -0.102 -0.086 -0.106 0.006 0.004 0.007 0.005 0.006 35 6.792 1.860 -0.040 1.745 1.755 1.743 -0.097 -0.107 -0.098 0.006 0.007 0.005 0.007 0.006 36 6.813 1.859 -0.045 1.741 1.818 1.729 -0.107 -0.113 -0.102 0.007 0.006 0.006 0.006 0.008 49 6.839 1.857 -0.046 1.780 1.759 1.774 -0.109 -0.102 -0.109 0.007 0.008 0.006 0.008 0.007 50 6.820 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.821 1.855 -0.042 1.767 1.752 1.768 -0.104 -0.103 -0.105 0.007 0.008 0.006 0.008 0.007 52 6.820 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.818 1.855 -0.042 1.765 1.754 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 54 6.820 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.812 1.856 -0.041 1.756 1.757 1.761 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.815 1.855 -0.041 1.757 1.763 1.759 -0.102 -0.109 -0.101 0.007 0.008 0.006 0.008 0.007 57 6.810 1.856 -0.041 1.757 1.755 1.759 -0.101 -0.107 -0.101 0.006 0.007 0.006 0.008 0.007 58 6.827 1.856 -0.043 1.770 1.758 1.770 -0.106 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.813 1.856 -0.041 1.757 1.758 1.760 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 60 6.813 1.855 -0.041 1.761 1.753 1.760 -0.102 -0.107 -0.101 0.007 0.008 0.006 0.008 0.007 73 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 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 1.765 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 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 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 -0.042 1.766 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 1.748 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 1.768 -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 1.748 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 1.766 1.749 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 1.749 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 1.773 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 1.736 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 11.151 0.358 0.222 1.966 1.978 1.968 1.979 1.960 0.009 0.007 0.009 0.007 0.009 0.229 0.227 0.222 14 11.139 0.320 0.248 1.960 1.971 1.962 1.972 1.956 0.010 0.009 0.011 0.010 0.010 0.227 0.239 0.233 15 11.162 0.414 0.226 1.967 1.982 1.967 1.989 1.964 0.011 0.006 0.004 0.003 0.009 0.234 0.181 0.205 16 11.135 0.326 0.243 1.956 1.979 1.966 1.974 1.968 0.010 0.007 0.010 0.008 0.010 0.216 0.230 0.232 17 11.136 0.332 0.240 1.963 1.976 1.967 1.979 1.959 0.010 0.008 0.010 0.007 0.010 0.224 0.228 0.223 18 11.115 0.301 0.258 1.953 1.977 1.963 1.974 1.961 0.011 0.008 0.011 0.008 0.010 0.222 0.230 0.228 19 11.135 0.328 0.244 1.952 1.975 1.960 1.973 1.957 0.011 0.009 0.011 0.009 0.011 0.230 0.233 0.231 20 11.131 0.318 0.246 1.971 1.976 1.972 1.977 1.952 0.009 0.007 0.010 0.007 0.010 0.224 0.231 0.222 21 11.139 0.331 0.242 1.947 1.974 1.966 1.973 1.964 0.010 0.009 0.011 0.008 0.011 0.233 0.235 0.224 22 11.143 0.109 0.397 1.975 1.976 1.980 1.975 1.977 0.006 0.007 0.005 0.005 0.006 0.252 0.242 0.232 23 11.140 0.334 0.239 1.950 1.974 1.966 1.974 1.963 0.010 0.009 0.011 0.008 0.011 0.230 0.234 0.225 24 11.154 0.431 0.212 1.970 1.986 1.971 1.981 1.969 0.009 0.004 0.002 0.006 0.011 0.213 0.167 0.223 37 11.190 0.278 0.291 1.977 1.979 1.969 1.976 1.973 0.004 0.004 0.006 0.005 0.006 0.237 0.243 0.243 38 11.181 0.366 0.220 1.973 1.978 1.972 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.233 0.224 0.229 39 11.180 0.343 0.239 1.976 1.978 1.973 1.977 1.976 0.005 0.005 0.008 0.006 0.006 0.224 0.223 0.242 40 11.179 0.362 0.222 1.972 1.978 1.972 1.980 1.975 0.006 0.006 0.008 0.005 0.006 0.233 0.225 0.229 41 11.186 0.357 0.227 1.976 1.977 1.974 1.979 1.973 0.006 0.006 0.007 0.005 0.006 0.232 0.227 0.235 42 11.175 0.361 0.221 1.973 1.979 1.972 1.979 1.974 0.006 0.005 0.008 0.005 0.007 0.231 0.223 0.230 43 11.193 0.372 0.220 1.974 1.978 1.974 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.232 0.224 0.237 44 11.185 0.374 0.214 1.975 1.979 1.974 1.979 1.971 0.007 0.005 0.008 0.006 0.007 0.231 0.227 0.229 45 11.188 0.375 0.216 1.974 1.978 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.232 0.222 0.234 46 11.179 0.367 0.221 1.978 1.978 1.972 1.977 1.973 0.006 0.006 0.009 0.007 0.006 0.234 0.219 0.227 47 11.204 0.386 0.212 1.973 1.980 1.974 1.978 1.976 0.006 0.005 0.008 0.006 0.006 0.225 0.229 0.239 48 11.168 0.331 0.243 1.977 1.978 1.972 1.979 1.974 0.006 0.006 0.008 0.006 0.005 0.238 0.224 0.222 61 11.172 0.333 0.236 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.229 0.233 62 11.157 0.319 0.242 1.976 1.979 1.973 1.980 1.975 0.005 0.005 0.007 0.005 0.006 0.228 0.225 0.233 63 11.166 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 64 11.173 0.330 0.238 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.230 0.234 65 11.171 0.331 0.237 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 66 11.174 0.328 0.240 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.232 0.234 67 11.173 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.228 68 11.170 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 0.227 0.230 69 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 70 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 0.230 0.228 0.230 71 11.178 0.338 0.235 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.006 0.005 0.006 0.233 0.232 0.229 72 11.172 0.342 0.230 1.976 1.980 1.973 1.979 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 0.233 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 0.321 0.244 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 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 0.231 91 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 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 1.975 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 0.201 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 2.138 0.477 0.034 0.174 0.279 0.154 0.122 0.061 0.142 0.153 0.129 0.113 0.142 0.158 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1650 MB siesta: ============================== Begin CG move = 137 ============================== outcoor: Atomic coordinates (fractional): 0.48526463 0.42069986 0.37795063 1 1 O 0.48154249 0.91933234 0.37386212 1 2 O 0.98569919 0.15465370 0.38210587 1 3 O 0.99140157 0.64683283 0.37409644 1 4 O 0.65322235 0.16892483 0.37598709 1 5 O 0.64211485 0.67625244 0.38238870 1 6 O 0.82669309 0.42374569 0.38137061 1 7 O 0.82080419 0.91076492 0.37616651 1 8 O 0.14439668 0.43153752 0.37569530 1 9 O 0.15009588 0.91089722 0.37572647 1 10 O 0.31501189 0.17065145 0.37588859 1 11 O 0.30638238 0.66165731 0.37609952 1 12 O 0.65181216 0.33772559 0.36806198 2 13 Zn 0.65050004 0.83627215 0.36586042 2 14 Zn 0.99433070 0.31974557 0.38430607 2 15 Zn 0.98483574 0.82746090 0.36540048 2 16 Zn 0.31809106 0.33841242 0.36725584 2 17 Zn 0.31763864 0.83007582 0.36561964 2 18 Zn 0.48388416 0.08812596 0.36569227 2 19 Zn 0.48522510 0.58751942 0.36793388 2 20 Zn 0.15144756 0.07882839 0.36755672 2 21 Zn -0.06848519 0.49261579 0.34863817 2 22 Zn 0.81841540 0.07938666 0.36768928 2 23 Zn 0.80716562 0.59717588 0.38979845 2 24 Zn 0.64545751 0.33390091 0.32454507 1 25 O 0.65292078 0.83010278 0.32291975 1 26 O 0.97912923 0.34285127 0.32426912 1 27 O 0.98465233 0.83398849 0.32251246 1 28 O 0.31799126 0.33647451 0.32363171 1 29 O 0.31528590 0.82995979 0.32228831 1 30 O 0.48375468 0.08314231 0.32204321 1 31 O 0.48463666 0.58668509 0.32407036 1 32 O 0.14977005 0.08805871 0.32345832 1 33 O 0.14720136 0.58133400 0.32675218 1 34 O 0.81859794 0.08750193 0.32357779 1 35 O 0.82328111 0.57657542 0.31955736 1 36 O 0.80574125 0.40324894 0.30695329 2 37 Zn 0.81726960 0.92087669 0.30959168 2 38 Zn 0.15135246 0.41252614 0.30933984 2 39 Zn 0.15142562 0.92128799 0.30956670 2 40 Zn 0.48352055 0.42062363 0.30970544 2 41 Zn 0.48433856 0.91343895 0.30960925 2 42 Zn 0.65048177 0.16892828 0.30928371 2 43 Zn 0.65237530 0.66311027 0.30915280 2 44 Zn 0.31770668 0.17040560 0.30922431 2 45 Zn 0.31718066 0.66332639 0.30907403 2 46 Zn 0.98416126 0.17195506 0.30965014 2 47 Zn 0.98528386 0.67164842 0.30758185 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 0.15978644 0.58493389 0.36627913 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: 138 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = -0.0000 0.0000 -7.2577 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 -117982.9075 -117982.9075 -117982.9921 0.0190 -5.0720 Dipole moment in unit cell = -0.0000 0.0000 -7.0564 D Electric field for dipole correction = 0.000000 -0.000000 0.001950 Ry/Bohr/e siesta: 2 -117982.9130 -117982.9094 -117982.9939 0.0258 -5.0857 Dipole moment in unit cell = -0.0000 0.0000 -7.2490 D Electric field for dipole correction = 0.000000 -0.000000 0.002004 Ry/Bohr/e siesta: 3 -117982.9074 -117982.9075 -117982.9961 0.0177 -5.0726 Dipole moment in unit cell = -0.0000 0.0000 -7.2439 D Electric field for dipole correction = 0.000000 -0.000000 0.002002 Ry/Bohr/e siesta: 4 -117982.9074 -117982.9076 -117982.9923 0.0150 -5.0726 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 -117982.9074 -117982.9074 -117982.9922 0.0039 -5.0696 Dipole moment in unit cell = -0.0000 0.0000 -7.2502 D Electric field for dipole correction = 0.000000 -0.000000 0.002004 Ry/Bohr/e siesta: 6 -117982.9074 -117982.9074 -117982.9921 0.0008 -5.0705 Dipole moment in unit cell = -0.0000 0.0000 -7.2498 D Electric field for dipole correction = 0.000000 -0.000000 0.002004 Ry/Bohr/e siesta: 7 -117982.9074 -117982.9073 -117982.9921 0.0009 -5.0709 Dipole moment in unit cell = -0.0000 0.0000 -7.2490 D Electric field for dipole correction = 0.000000 -0.000000 0.002004 Ry/Bohr/e siesta: 8 -117982.9075 -117982.9074 -117982.9920 0.0003 -5.0712 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: E_KS(eV) = -117982.9075 siesta: Atomic forces (eV/Ang): 1 -0.000923 -0.006925 -0.002330 2 0.015189 0.007903 -0.005610 3 -0.006293 -0.034359 0.003208 4 -0.011874 0.007494 0.008256 5 -0.008273 0.003109 -0.003440 6 0.048510 -0.019528 0.016847 7 -0.012835 -0.000888 0.017606 8 0.014012 0.006154 -0.000107 9 -0.022335 -0.013601 0.012670 10 -0.024484 0.011315 -0.012577 11 0.011078 0.007661 0.002100 12 -0.030294 -0.026870 -0.011587 13 0.012591 -0.001340 0.004514 14 0.003360 -0.006474 0.000533 15 0.024989 0.046508 -0.002805 16 0.001946 -0.003787 0.007743 17 0.011497 -0.009613 -0.009927 18 0.008111 -0.011844 0.037083 19 0.005524 0.005661 0.000307 20 0.009029 -0.020921 -0.018467 21 0.005205 0.002880 -0.003529 22 -0.016291 0.013523 -0.011114 23 -0.003184 0.003106 0.002449 24 -0.040841 0.046866 0.094237 25 -0.004460 -0.008030 -0.001820 26 0.014748 -0.004642 -0.000349 27 0.010094 0.010986 0.011687 28 -0.004995 0.010813 0.012581 29 0.005724 0.012410 0.007755 30 -0.005251 0.009681 0.002518 31 -0.002681 0.001565 -0.005089 32 0.006835 -0.007079 0.006942 33 0.002613 0.000564 -0.000638 34 -0.011713 0.010681 -0.010291 35 0.008010 -0.006352 -0.007998 36 0.015240 0.002986 -0.007330 37 0.010621 0.001127 0.014491 38 -0.001984 0.010141 0.018307 39 -0.008542 -0.000829 -0.000786 40 -0.001436 0.002482 0.011127 41 -0.006647 0.001047 -0.000590 42 -0.000196 -0.004278 -0.003441 43 0.006016 0.003292 0.008768 44 -0.000349 0.011116 0.004490 45 0.002925 0.001973 -0.004917 46 0.003310 0.000069 -0.000540 47 -0.004605 0.018233 0.006187 48 -0.016172 0.010419 -0.009514 49 -0.029733 -0.088663 -0.760902 50 0.009807 0.030193 0.279177 51 -0.011235 0.116904 0.419724 52 -0.019163 0.029040 0.244223 53 0.036974 0.062290 0.403191 54 0.011158 -0.033267 0.229356 55 0.058725 0.127674 0.565511 56 0.012233 -0.064424 0.514304 57 -0.017851 0.165710 0.633936 58 0.159044 -0.019696 0.079143 59 -0.039159 0.097783 0.495964 60 -0.121959 -0.157854 0.667505 61 -0.021694 0.014732 0.092367 62 -0.091940 0.091480 0.128404 63 -0.017924 0.007802 0.152587 64 0.055258 0.067262 0.020606 65 0.045218 0.020929 0.102933 66 0.052643 0.038979 -0.083530 67 0.052737 -0.119348 -0.085307 68 0.014082 0.050857 0.003222 69 0.038930 -0.119563 -0.146750 70 0.008579 0.093720 -0.062826 71 -0.115245 -0.124393 -0.234214 72 -0.020850 -0.011048 -0.007352 73 0.008121 0.010023 -0.050383 74 0.021093 -0.006398 0.005381 75 0.003947 0.008652 -0.056643 76 -0.004499 0.007893 -0.028981 77 -0.007233 0.007857 -0.056609 78 -0.008633 0.000441 -0.011610 79 -0.007252 0.021378 0.012717 80 -0.006076 -0.017656 0.005514 81 0.000791 0.024502 0.028954 82 -0.001066 -0.017482 0.012738 83 0.004210 0.017108 0.011744 84 0.007894 -0.008611 -0.007254 85 0.000741 0.020640 0.097043 86 0.003286 0.045324 0.072765 87 0.002112 0.029489 0.110774 88 0.004830 0.040452 0.089364 89 -0.005025 0.023417 0.107870 90 -0.010734 0.047042 0.104996 91 0.007752 -0.020172 -0.109474 92 0.002730 -0.010703 -0.101989 93 -0.006505 -0.023885 -0.116975 94 -0.007030 -0.014835 -0.101640 95 -0.001923 -0.019383 -0.107388 96 0.003934 -0.006767 -0.094240 97 -0.000941 0.024764 0.151764 98 -0.001039 0.019151 0.156512 99 -0.000377 0.026943 0.155905 100 -0.000253 0.019746 0.159665 101 0.001885 0.024272 0.152181 102 0.002819 0.017803 0.157550 103 0.003258 -0.016026 0.019105 104 0.003804 -0.018812 0.012607 105 -0.000992 -0.016589 0.013406 106 -0.001644 -0.019152 0.009209 107 -0.002161 -0.015113 0.017216 108 -0.001081 -0.018116 0.015709 109 0.000060 -0.172003 -0.166917 110 -0.000200 -0.168674 -0.170315 111 0.001509 -0.170483 -0.168005 112 0.001291 -0.167626 -0.171300 113 -0.002578 -0.170518 -0.168800 114 -0.001831 -0.167864 -0.172249 115 0.000182 0.067395 -0.204657 116 -0.001441 0.072250 -0.203571 117 -0.002035 0.066632 -0.201751 118 -0.001623 0.070624 -0.202855 119 0.001640 0.064783 -0.203736 120 0.001248 0.071415 -0.202194 121 -0.000146 0.067920 -0.342205 122 -0.000117 0.066002 -0.339045 123 0.000569 0.069024 -0.336143 124 0.000585 0.066772 -0.335540 125 -0.000464 0.067210 -0.349687 126 -0.000275 0.064803 -0.350173 127 -0.000055 -0.030023 -0.205698 128 0.000087 -0.030690 -0.207909 129 0.000115 -0.030786 -0.210610 130 -0.000020 -0.031069 -0.210146 131 -0.000059 -0.028888 -0.197352 132 -0.000137 -0.028954 -0.196334 133 0.029111 0.029498 0.028715 ---------------------------------------- Tot 0.093308 0.205455 -0.822089 ---------------------------------------- Max 0.760902 Res 0.113668 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.094237 constrained Stress-tensor-Voigt (kbar): -18.20 -17.24 -8.77 -0.11 -0.49 -0.05 (Free)E + p*V (eV/cell) -117934.2273 Target enthalpy (eV/cell) -117982.9920 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 1.849 -0.027 1.632 1.894 1.671 -0.077 -0.140 -0.079 0.007 0.006 0.004 0.006 0.006 2 6.736 1.847 -0.025 1.648 1.877 1.648 -0.078 -0.133 -0.076 0.006 0.006 0.003 0.006 0.007 3 6.759 1.849 -0.029 1.651 1.913 1.633 -0.071 -0.134 -0.080 0.007 0.005 0.004 0.005 0.007 4 6.769 1.808 -0.021 1.715 1.803 1.726 -0.096 -0.097 -0.095 0.007 0.006 0.004 0.003 0.005 5 6.736 1.851 -0.027 1.655 1.893 1.624 -0.077 -0.136 -0.075 0.006 0.006 0.003 0.006 0.006 6 6.761 1.846 -0.029 1.656 1.876 1.671 -0.082 -0.126 -0.077 0.007 0.005 0.004 0.005 0.006 7 6.785 1.876 -0.048 1.703 1.798 1.728 -0.096 -0.109 -0.100 0.007 0.006 0.005 0.006 0.008 8 6.752 1.852 -0.029 1.666 1.896 1.632 -0.081 -0.138 -0.074 0.007 0.006 0.004 0.006 0.006 9 6.765 1.790 -0.011 1.717 1.833 1.687 -0.088 -0.099 -0.087 0.003 0.004 0.003 0.005 0.008 10 6.743 1.846 -0.025 1.678 1.880 1.625 -0.079 -0.136 -0.075 0.006 0.006 0.004 0.006 0.007 11 6.736 1.850 -0.026 1.656 1.899 1.620 -0.076 -0.138 -0.077 0.006 0.006 0.003 0.006 0.007 12 6.786 1.795 -0.013 1.682 1.846 1.714 -0.079 -0.101 -0.085 0.007 0.005 0.004 0.005 0.004 25 6.803 1.860 -0.043 1.759 1.747 1.751 -0.101 -0.107 -0.097 0.007 0.008 0.006 0.008 0.006 26 6.797 1.861 -0.042 1.744 1.752 1.756 -0.099 -0.107 -0.101 0.006 0.007 0.005 0.008 0.006 27 6.798 1.871 -0.047 1.722 1.806 1.729 -0.104 -0.116 -0.097 0.009 0.006 0.007 0.006 0.006 28 6.808 1.858 -0.041 1.747 1.761 1.759 -0.098 -0.109 -0.103 0.006 0.008 0.005 0.008 0.007 29 6.806 1.858 -0.041 1.753 1.759 1.751 -0.101 -0.109 -0.098 0.007 0.008 0.006 0.008 0.006 30 6.801 1.857 -0.040 1.746 1.761 1.752 -0.099 -0.108 -0.101 0.006 0.008 0.005 0.008 0.007 31 6.795 1.860 -0.040 1.750 1.748 1.750 -0.100 -0.107 -0.099 0.006 0.008 0.005 0.007 0.006 32 6.801 1.857 -0.040 1.751 1.764 1.741 -0.100 -0.108 -0.097 0.007 0.007 0.006 0.008 0.006 33 6.792 1.860 -0.040 1.746 1.755 1.740 -0.097 -0.107 -0.098 0.006 0.007 0.005 0.007 0.006 34 6.777 1.821 -0.025 1.773 1.713 1.761 -0.102 -0.086 -0.106 0.006 0.004 0.007 0.005 0.006 35 6.792 1.860 -0.040 1.745 1.755 1.743 -0.097 -0.107 -0.098 0.006 0.007 0.005 0.007 0.006 36 6.813 1.859 -0.045 1.741 1.818 1.729 -0.107 -0.113 -0.102 0.007 0.006 0.006 0.006 0.008 49 6.839 1.857 -0.046 1.780 1.759 1.774 -0.109 -0.102 -0.109 0.007 0.008 0.006 0.008 0.007 50 6.820 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.821 1.855 -0.042 1.767 1.752 1.768 -0.104 -0.103 -0.105 0.007 0.008 0.006 0.008 0.007 52 6.820 1.855 -0.042 1.768 1.753 1.764 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.818 1.855 -0.042 1.765 1.754 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 54 6.819 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.812 1.856 -0.041 1.756 1.757 1.761 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.815 1.855 -0.041 1.757 1.763 1.759 -0.102 -0.109 -0.101 0.007 0.008 0.006 0.008 0.007 57 6.810 1.856 -0.041 1.757 1.755 1.759 -0.101 -0.107 -0.101 0.006 0.007 0.006 0.008 0.007 58 6.827 1.855 -0.043 1.770 1.758 1.770 -0.106 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.813 1.856 -0.041 1.757 1.758 1.760 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 60 6.813 1.855 -0.041 1.761 1.753 1.760 -0.102 -0.107 -0.101 0.007 0.008 0.006 0.008 0.007 73 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 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 1.765 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 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 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 -0.042 1.766 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 1.748 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 1.768 -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 1.748 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 1.766 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 1.749 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 1.773 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 1.736 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 11.151 0.358 0.222 1.966 1.978 1.968 1.979 1.960 0.009 0.007 0.009 0.007 0.009 0.229 0.227 0.222 14 11.139 0.320 0.248 1.960 1.971 1.962 1.972 1.956 0.010 0.009 0.011 0.010 0.010 0.227 0.239 0.233 15 11.162 0.414 0.226 1.967 1.982 1.967 1.989 1.964 0.011 0.006 0.004 0.003 0.009 0.234 0.181 0.205 16 11.135 0.326 0.243 1.956 1.979 1.966 1.974 1.968 0.010 0.007 0.010 0.008 0.010 0.216 0.230 0.232 17 11.136 0.332 0.240 1.963 1.976 1.967 1.979 1.959 0.010 0.008 0.010 0.007 0.010 0.224 0.228 0.223 18 11.115 0.301 0.258 1.953 1.977 1.963 1.974 1.961 0.011 0.008 0.011 0.008 0.010 0.222 0.230 0.228 19 11.135 0.328 0.244 1.952 1.975 1.960 1.973 1.957 0.011 0.009 0.011 0.009 0.011 0.230 0.233 0.231 20 11.131 0.318 0.246 1.971 1.976 1.972 1.977 1.952 0.009 0.007 0.010 0.007 0.010 0.224 0.231 0.222 21 11.139 0.331 0.242 1.947 1.974 1.966 1.973 1.964 0.010 0.009 0.011 0.008 0.011 0.233 0.235 0.224 22 11.143 0.108 0.397 1.975 1.976 1.980 1.975 1.977 0.006 0.007 0.005 0.005 0.006 0.252 0.242 0.232 23 11.140 0.335 0.239 1.950 1.974 1.967 1.974 1.963 0.010 0.009 0.011 0.008 0.011 0.230 0.234 0.225 24 11.154 0.431 0.212 1.970 1.986 1.971 1.981 1.969 0.009 0.004 0.002 0.006 0.011 0.213 0.167 0.223 37 11.190 0.278 0.291 1.977 1.979 1.969 1.976 1.973 0.004 0.004 0.006 0.005 0.006 0.237 0.243 0.243 38 11.181 0.366 0.220 1.973 1.978 1.972 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.233 0.224 0.229 39 11.180 0.343 0.239 1.976 1.978 1.973 1.977 1.976 0.005 0.005 0.008 0.006 0.006 0.224 0.223 0.242 40 11.179 0.362 0.222 1.972 1.978 1.972 1.980 1.975 0.006 0.006 0.008 0.005 0.006 0.233 0.225 0.229 41 11.186 0.357 0.227 1.976 1.977 1.974 1.979 1.973 0.006 0.006 0.007 0.005 0.006 0.232 0.227 0.235 42 11.175 0.361 0.221 1.973 1.979 1.973 1.979 1.974 0.006 0.005 0.008 0.005 0.007 0.231 0.223 0.230 43 11.193 0.372 0.220 1.974 1.978 1.974 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.232 0.224 0.237 44 11.185 0.374 0.214 1.975 1.979 1.974 1.979 1.971 0.007 0.005 0.008 0.006 0.007 0.231 0.227 0.229 45 11.188 0.375 0.216 1.974 1.978 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.232 0.222 0.234 46 11.179 0.367 0.221 1.978 1.978 1.972 1.977 1.973 0.006 0.006 0.009 0.007 0.006 0.234 0.219 0.227 47 11.204 0.386 0.212 1.973 1.980 1.974 1.978 1.976 0.006 0.005 0.008 0.006 0.006 0.225 0.229 0.239 48 11.168 0.331 0.243 1.977 1.978 1.972 1.979 1.974 0.006 0.006 0.007 0.006 0.005 0.238 0.224 0.222 61 11.172 0.333 0.236 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.229 0.233 62 11.157 0.319 0.242 1.976 1.979 1.973 1.980 1.975 0.005 0.005 0.007 0.005 0.006 0.228 0.225 0.233 63 11.166 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 0.232 64 11.173 0.330 0.238 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.230 0.234 65 11.171 0.331 0.237 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 66 11.174 0.328 0.240 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.232 0.234 67 11.173 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.228 68 11.170 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 0.227 0.230 69 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 70 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 0.230 0.228 0.230 71 11.178 0.338 0.235 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.006 0.005 0.006 0.233 0.232 0.229 72 11.172 0.342 0.230 1.976 1.980 1.973 1.979 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 0.233 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 0.321 0.244 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 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 0.231 91 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 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 1.975 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 0.201 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 2.138 0.477 0.034 0.174 0.279 0.154 0.122 0.061 0.142 0.153 0.129 0.113 0.142 0.158 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 51. Mean atomic displacement = 0.0031 * Maximum dynamic memory allocated = 1652 MB siesta: ============================== Begin CG move = 138 ============================== outcoor: Atomic coordinates (fractional): 0.48520817 0.42067704 0.37794943 1 1 O 0.48146107 0.91927113 0.37380959 1 2 O 0.98569582 0.15458734 0.38211266 1 3 O 0.99141264 0.64681889 0.37417306 1 4 O 0.65323773 0.16891765 0.37598585 1 5 O 0.64232187 0.67615167 0.38238122 1 6 O 0.82655322 0.42377068 0.38142318 1 7 O 0.82083941 0.91077481 0.37616579 1 8 O 0.14440120 0.43141677 0.37572536 1 9 O 0.15018814 0.91089398 0.37565787 1 10 O 0.31507609 0.17056518 0.37588024 1 11 O 0.30623229 0.66164762 0.37602638 1 12 O 0.65181237 0.33769033 0.36805331 2 13 Zn 0.65054934 0.83621490 0.36587741 2 14 Zn 0.99440605 0.31987561 0.38430960 2 15 Zn 0.98491473 0.82745320 0.36542385 2 16 Zn 0.31811481 0.33830619 0.36725605 2 17 Zn 0.31769956 0.82997191 0.36557434 2 18 Zn 0.48392975 0.08813859 0.36569773 2 19 Zn 0.48529689 0.58751180 0.36794307 2 20 Zn 0.15151162 0.07892105 0.36755496 2 21 Zn -0.06862746 0.49272167 0.34867022 2 22 Zn 0.81846443 0.07943100 0.36768957 2 23 Zn 0.80720745 0.59725234 0.39004739 2 24 Zn 0.64553000 0.33379195 0.32453269 1 25 O 0.65296965 0.83007319 0.32293451 1 26 O 0.97915981 0.34292591 0.32427914 1 27 O 0.98466552 0.83423482 0.32253818 1 28 O 0.31795351 0.33658002 0.32363855 1 29 O 0.31523796 0.82989654 0.32213179 1 30 O 0.48369345 0.08309868 0.32204190 1 31 O 0.48466015 0.58663654 0.32408405 1 32 O 0.14984411 0.08811694 0.32347146 1 33 O 0.14709632 0.58148202 0.32676857 1 34 O 0.81864198 0.08755806 0.32358850 1 35 O 0.82346692 0.57655481 0.31950943 1 36 O 0.80572744 0.40323623 0.30696886 2 37 Zn 0.81724289 0.92091937 0.30960961 2 38 Zn 0.15122282 0.41256058 0.30934447 2 39 Zn 0.15142241 0.92139358 0.30956274 2 40 Zn 0.48343226 0.42061520 0.30971844 2 41 Zn 0.48436956 0.91344887 0.30958945 2 42 Zn 0.65050574 0.16885600 0.30928407 2 43 Zn 0.65244383 0.66313598 0.30917393 2 44 Zn 0.31776218 0.17039835 0.30922221 2 45 Zn 0.31727135 0.66311688 0.30902840 2 46 Zn 0.98414848 0.17206636 0.30964991 2 47 Zn 0.98525716 0.67187601 0.30760116 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 0.15990671 0.58492691 0.36631096 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: 139 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = -0.0000 0.0000 -7.0837 D Electric field for dipole correction = 0.000000 -0.000000 0.001958 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117982.9100 -117982.8886 -117982.9732 0.0185 -5.0717 Dipole moment in unit cell = -0.0000 0.0000 -11.3254 D Electric field for dipole correction = 0.000000 -0.000000 0.003130 Ry/Bohr/e siesta: 2 -117983.8128 -117982.7730 -117982.8604 0.6492 -4.3637 Dipole moment in unit cell = -0.0000 0.0000 -7.3046 D Electric field for dipole correction = 0.000000 -0.000000 0.002019 Ry/Bohr/e siesta: 3 -117982.9116 -117982.8870 -117982.9518 0.0175 -5.0504 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: 4 -117982.9097 -117982.8878 -117982.9707 0.0176 -5.0586 Dipole moment in unit cell = -0.0000 0.0000 -7.2295 D Electric field for dipole correction = 0.000000 -0.000000 0.001998 Ry/Bohr/e siesta: 5 -117982.9097 -117982.8879 -117982.9721 0.0175 -5.0588 Dipole moment in unit cell = -0.0000 0.0000 -7.1868 D Electric field for dipole correction = 0.000000 -0.000000 0.001986 Ry/Bohr/e siesta: 6 -117982.9091 -117982.8906 -117982.9748 0.0156 -5.0668 Dipole moment in unit cell = -0.0000 0.0000 -7.2023 D Electric field for dipole correction = 0.000000 -0.000000 0.001991 Ry/Bohr/e siesta: 7 -117982.9095 -117982.8953 -117982.9803 0.0115 -5.0706 Dipole moment in unit cell = -0.0000 0.0000 -7.2008 D Electric field for dipole correction = 0.000000 -0.000000 0.001990 Ry/Bohr/e siesta: 8 -117982.9094 -117982.8979 -117982.9823 0.0093 -5.0725 Dipole moment in unit cell = -0.0000 0.0000 -7.2164 D Electric field for dipole correction = 0.000000 -0.000000 0.001995 Ry/Bohr/e siesta: 9 -117982.9089 -117982.9021 -117982.9867 0.0056 -5.0718 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: 10 -117982.9087 -117982.9036 -117982.9885 0.0042 -5.0689 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: 11 -117982.9087 -117982.9061 -117982.9909 0.0020 -5.0688 Dipole moment in unit cell = -0.0000 0.0000 -7.2293 D Electric field for dipole correction = 0.000000 -0.000000 0.001998 Ry/Bohr/e siesta: 12 -117982.9088 -117982.9074 -117982.9922 0.0011 -5.0692 Dipole moment in unit cell = -0.0000 0.0000 -7.2287 D Electric field for dipole correction = 0.000000 -0.000000 0.001998 Ry/Bohr/e siesta: 13 -117982.9088 -117982.9078 -117982.9926 0.0010 -5.0690 Dipole moment in unit cell = -0.0000 0.0000 -7.2211 D Electric field for dipole correction = 0.000000 -0.000000 0.001996 Ry/Bohr/e siesta: 14 -117982.9089 -117982.9083 -117982.9932 0.0004 -5.0689 Dipole moment in unit cell = -0.0000 0.0000 -7.2215 D Electric field for dipole correction = 0.000000 -0.000000 0.001996 Ry/Bohr/e siesta: E_KS(eV) = -117982.9085 siesta: Atomic forces (eV/Ang): 1 0.006290 -0.006753 -0.003452 2 0.026646 0.009542 0.001543 3 0.001213 0.002851 0.007283 4 -0.014451 -0.004884 -0.001320 5 -0.007874 0.000883 -0.001139 6 0.036735 -0.017879 0.018502 7 0.001680 0.014854 0.018680 8 0.011177 0.006972 0.000456 9 -0.001930 0.021516 0.001655 10 -0.013675 0.018664 -0.006399 11 0.012351 0.015742 0.009343 12 0.042140 -0.005859 0.022176 13 0.003887 0.012646 0.008969 14 -0.007756 -0.000778 -0.003579 15 0.001592 -0.029300 -0.001676 16 -0.017193 -0.012501 0.001449 17 0.008555 0.008235 -0.009859 18 -0.007429 0.005973 0.023753 19 0.006688 -0.004975 -0.006196 20 0.003747 -0.019460 -0.017541 21 -0.008644 -0.017846 -0.005169 22 -0.021750 0.030200 -0.004247 23 -0.015853 -0.011264 -0.000145 24 -0.019224 0.016724 0.108265 25 -0.017173 -0.002869 0.002365 26 0.008768 0.000799 -0.000172 27 0.000950 0.008621 0.018409 28 -0.007901 0.000107 0.010724 29 -0.001875 -0.001847 0.004193 30 -0.000831 0.006233 0.048765 31 0.008089 0.005337 -0.004851 32 0.015192 -0.001037 0.006279 33 -0.008442 0.007955 -0.007041 34 -0.009796 -0.002101 -0.008509 35 0.007719 -0.008410 -0.010056 36 0.007004 0.004710 0.007375 37 0.017657 0.004991 -0.001645 38 0.000570 -0.001550 0.005162 39 0.015981 0.003195 -0.004020 40 -0.002008 -0.006951 0.010408 41 0.016488 -0.005685 -0.003883 42 0.001650 -0.010491 0.006674 43 -0.003898 0.003280 0.006345 44 -0.002692 0.000009 -0.004366 45 -0.003650 0.014262 -0.003180 46 -0.015719 0.022724 0.013857 47 -0.000634 -0.001074 0.011936 48 -0.003318 -0.017602 -0.016498 49 -0.029785 -0.091635 -0.754166 50 0.009242 0.031141 0.284477 51 -0.011069 0.116292 0.420572 52 -0.021295 0.031441 0.238029 53 0.036221 0.062164 0.406153 54 0.013758 -0.031818 0.219574 55 0.058853 0.126553 0.564911 56 0.011039 -0.063880 0.517291 57 -0.017664 0.166603 0.635062 58 0.160105 -0.017099 0.083082 59 -0.039045 0.098268 0.495308 60 -0.120754 -0.161894 0.654928 61 -0.022028 0.013908 0.092910 62 -0.090928 0.091047 0.132568 63 -0.017345 0.007381 0.152535 64 0.057366 0.066632 0.020543 65 0.045129 0.019530 0.103295 66 0.049874 0.039522 -0.082251 67 0.052940 -0.118481 -0.084202 68 0.013059 0.051832 0.007024 69 0.037297 -0.117605 -0.146472 70 0.009092 0.093127 -0.062118 71 -0.114114 -0.123110 -0.231784 72 -0.020410 -0.011912 -0.006596 73 0.008264 0.010113 -0.050790 74 0.021101 -0.006395 0.004006 75 0.003868 0.008818 -0.057366 76 -0.004529 0.007853 -0.030001 77 -0.007241 0.008260 -0.057266 78 -0.008490 0.000334 -0.012507 79 -0.007343 0.021181 0.012127 80 -0.005980 -0.017807 0.005119 81 0.001071 0.024155 0.028108 82 -0.001244 -0.017095 0.011337 83 0.003959 0.016832 0.010705 84 0.007925 -0.008381 -0.008232 85 0.000699 0.020747 0.097194 86 0.003130 0.045360 0.073575 87 0.002149 0.029507 0.111004 88 0.004835 0.040268 0.089696 89 -0.005035 0.023605 0.108198 90 -0.010587 0.046974 0.105656 91 0.007689 -0.020132 -0.109094 92 0.002442 -0.010862 -0.101483 93 -0.006566 -0.023689 -0.116292 94 -0.006922 -0.015055 -0.101273 95 -0.001790 -0.019332 -0.106955 96 0.004116 -0.006805 -0.093841 97 -0.000930 0.024744 0.151600 98 -0.001033 0.019172 0.156353 99 -0.000367 0.026889 0.155758 100 -0.000221 0.019749 0.159381 101 0.001882 0.024185 0.152023 102 0.002796 0.017804 0.157288 103 0.003276 -0.016058 0.018857 104 0.003792 -0.018733 0.012448 105 -0.001021 -0.016582 0.013212 106 -0.001671 -0.019098 0.009113 107 -0.002134 -0.015090 0.017052 108 -0.001055 -0.018046 0.015618 109 0.000073 -0.172017 -0.166870 110 -0.000158 -0.168711 -0.170218 111 0.001503 -0.170497 -0.167962 112 0.001251 -0.167650 -0.171194 113 -0.002580 -0.170563 -0.168772 114 -0.001830 -0.167899 -0.172100 115 0.000162 0.067454 -0.204595 116 -0.001465 0.072236 -0.203481 117 -0.002015 0.066689 -0.201683 118 -0.001593 0.070605 -0.202786 119 0.001648 0.064828 -0.203691 120 0.001248 0.071417 -0.202156 121 -0.000154 0.067862 -0.342520 122 -0.000125 0.065955 -0.339368 123 0.000569 0.068968 -0.336458 124 0.000592 0.066729 -0.335870 125 -0.000467 0.067151 -0.350002 126 -0.000279 0.064756 -0.350509 127 -0.000057 -0.029970 -0.205321 128 0.000085 -0.030640 -0.207527 129 0.000116 -0.030733 -0.210234 130 -0.000019 -0.031021 -0.209764 131 -0.000059 -0.028833 -0.196974 132 -0.000137 -0.028904 -0.195951 133 -0.052869 -0.015332 0.001354 ---------------------------------------- Tot 0.050868 0.123187 -0.774033 ---------------------------------------- Max 0.754166 Res 0.113400 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.108265 constrained Stress-tensor-Voigt (kbar): -18.22 -17.21 -8.74 -0.16 -0.49 -0.07 (Free)E + p*V (eV/cell) -117934.2816 Target enthalpy (eV/cell) -117982.9933 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 1.849 -0.027 1.633 1.893 1.671 -0.077 -0.140 -0.079 0.006 0.006 0.004 0.006 0.006 2 6.736 1.847 -0.025 1.648 1.878 1.648 -0.078 -0.133 -0.076 0.006 0.006 0.003 0.006 0.007 3 6.759 1.849 -0.029 1.652 1.913 1.632 -0.071 -0.134 -0.080 0.007 0.005 0.004 0.005 0.007 4 6.768 1.808 -0.021 1.715 1.801 1.726 -0.096 -0.097 -0.095 0.007 0.006 0.004 0.003 0.005 5 6.736 1.851 -0.027 1.656 1.894 1.624 -0.077 -0.136 -0.075 0.006 0.006 0.003 0.006 0.006 6 6.762 1.846 -0.029 1.657 1.875 1.672 -0.082 -0.126 -0.077 0.007 0.005 0.004 0.005 0.006 7 6.784 1.876 -0.047 1.703 1.797 1.728 -0.096 -0.109 -0.099 0.007 0.006 0.005 0.006 0.008 8 6.752 1.852 -0.029 1.666 1.896 1.632 -0.081 -0.139 -0.074 0.007 0.006 0.004 0.006 0.006 9 6.765 1.790 -0.011 1.717 1.833 1.687 -0.088 -0.099 -0.087 0.003 0.004 0.003 0.005 0.008 10 6.744 1.846 -0.025 1.679 1.880 1.625 -0.079 -0.136 -0.075 0.006 0.006 0.004 0.006 0.007 11 6.737 1.850 -0.026 1.656 1.900 1.620 -0.076 -0.138 -0.077 0.006 0.006 0.003 0.006 0.007 12 6.788 1.795 -0.013 1.683 1.847 1.716 -0.079 -0.101 -0.086 0.007 0.005 0.004 0.005 0.004 25 6.803 1.860 -0.043 1.759 1.747 1.750 -0.101 -0.107 -0.097 0.007 0.008 0.006 0.008 0.006 26 6.797 1.861 -0.042 1.744 1.752 1.756 -0.099 -0.107 -0.101 0.006 0.007 0.005 0.008 0.006 27 6.799 1.871 -0.047 1.723 1.806 1.729 -0.104 -0.116 -0.096 0.009 0.006 0.007 0.006 0.006 28 6.808 1.858 -0.041 1.747 1.760 1.759 -0.098 -0.109 -0.103 0.006 0.008 0.005 0.008 0.007 29 6.806 1.858 -0.041 1.753 1.759 1.751 -0.101 -0.109 -0.098 0.007 0.008 0.006 0.008 0.006 30 6.801 1.857 -0.040 1.745 1.762 1.751 -0.099 -0.109 -0.101 0.006 0.008 0.005 0.008 0.007 31 6.795 1.860 -0.040 1.750 1.749 1.750 -0.100 -0.107 -0.099 0.006 0.008 0.005 0.007 0.006 32 6.801 1.857 -0.040 1.751 1.764 1.741 -0.100 -0.108 -0.097 0.007 0.007 0.006 0.008 0.006 33 6.792 1.860 -0.040 1.746 1.755 1.740 -0.097 -0.107 -0.098 0.006 0.007 0.005 0.007 0.006 34 6.776 1.821 -0.025 1.773 1.713 1.761 -0.102 -0.086 -0.106 0.006 0.004 0.007 0.005 0.006 35 6.792 1.860 -0.040 1.745 1.755 1.743 -0.097 -0.107 -0.098 0.006 0.007 0.005 0.007 0.006 36 6.813 1.859 -0.045 1.741 1.818 1.729 -0.107 -0.113 -0.102 0.007 0.006 0.006 0.006 0.008 49 6.839 1.857 -0.046 1.780 1.759 1.773 -0.109 -0.102 -0.109 0.007 0.008 0.006 0.008 0.007 50 6.819 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.821 1.855 -0.042 1.767 1.752 1.768 -0.104 -0.103 -0.105 0.007 0.008 0.006 0.008 0.007 52 6.820 1.855 -0.042 1.768 1.754 1.764 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.818 1.855 -0.042 1.765 1.754 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 54 6.820 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.812 1.856 -0.041 1.756 1.757 1.761 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.815 1.855 -0.041 1.757 1.763 1.759 -0.102 -0.109 -0.101 0.007 0.008 0.006 0.008 0.007 57 6.810 1.856 -0.041 1.757 1.754 1.759 -0.101 -0.107 -0.101 0.006 0.007 0.006 0.008 0.007 58 6.827 1.855 -0.043 1.769 1.758 1.770 -0.106 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.813 1.856 -0.041 1.757 1.758 1.760 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 60 6.813 1.855 -0.041 1.762 1.753 1.760 -0.103 -0.107 -0.101 0.007 0.008 0.006 0.008 0.007 73 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 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 1.765 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 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 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 -0.042 1.766 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 1.748 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 1.768 -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 1.748 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 1.766 1.749 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 1.749 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 1.773 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 1.736 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 11.151 0.359 0.222 1.966 1.978 1.968 1.979 1.960 0.009 0.007 0.009 0.007 0.009 0.229 0.227 0.222 14 11.139 0.320 0.248 1.960 1.971 1.962 1.972 1.956 0.010 0.009 0.011 0.010 0.010 0.227 0.239 0.233 15 11.163 0.414 0.226 1.967 1.982 1.967 1.989 1.964 0.011 0.006 0.004 0.003 0.009 0.234 0.181 0.205 16 11.135 0.326 0.243 1.955 1.979 1.966 1.975 1.968 0.010 0.007 0.010 0.008 0.010 0.216 0.230 0.232 17 11.136 0.332 0.240 1.963 1.976 1.967 1.979 1.959 0.010 0.008 0.010 0.007 0.010 0.224 0.228 0.223 18 11.116 0.302 0.258 1.953 1.977 1.963 1.974 1.961 0.011 0.008 0.011 0.008 0.010 0.221 0.231 0.228 19 11.135 0.328 0.244 1.952 1.975 1.960 1.973 1.957 0.011 0.009 0.011 0.009 0.011 0.230 0.233 0.231 20 11.131 0.318 0.245 1.971 1.976 1.972 1.977 1.952 0.009 0.007 0.010 0.007 0.010 0.224 0.231 0.222 21 11.138 0.331 0.242 1.947 1.974 1.966 1.973 1.964 0.010 0.009 0.011 0.008 0.011 0.233 0.235 0.224 22 11.145 0.113 0.394 1.975 1.976 1.980 1.975 1.977 0.006 0.007 0.005 0.005 0.006 0.252 0.242 0.231 23 11.140 0.334 0.239 1.950 1.974 1.966 1.974 1.963 0.010 0.009 0.011 0.008 0.011 0.230 0.234 0.225 24 11.153 0.432 0.211 1.971 1.986 1.971 1.981 1.969 0.009 0.004 0.002 0.006 0.011 0.212 0.166 0.223 37 11.189 0.278 0.291 1.977 1.979 1.969 1.976 1.973 0.004 0.004 0.006 0.005 0.006 0.237 0.243 0.243 38 11.181 0.366 0.220 1.973 1.978 1.972 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.233 0.224 0.229 39 11.180 0.343 0.239 1.976 1.978 1.973 1.977 1.976 0.005 0.005 0.008 0.006 0.006 0.224 0.223 0.242 40 11.179 0.361 0.222 1.972 1.978 1.972 1.980 1.975 0.006 0.006 0.008 0.005 0.006 0.233 0.225 0.229 41 11.186 0.357 0.227 1.976 1.977 1.974 1.979 1.973 0.006 0.006 0.007 0.005 0.006 0.232 0.227 0.235 42 11.175 0.361 0.221 1.973 1.979 1.972 1.979 1.974 0.006 0.005 0.008 0.005 0.007 0.231 0.223 0.230 43 11.193 0.372 0.220 1.974 1.978 1.974 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.232 0.224 0.237 44 11.185 0.375 0.214 1.975 1.979 1.974 1.979 1.971 0.007 0.005 0.008 0.006 0.007 0.231 0.227 0.229 45 11.188 0.375 0.216 1.974 1.978 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.232 0.222 0.234 46 11.179 0.366 0.222 1.978 1.978 1.972 1.977 1.973 0.006 0.006 0.009 0.007 0.006 0.234 0.219 0.227 47 11.204 0.387 0.211 1.973 1.980 1.974 1.978 1.976 0.006 0.005 0.008 0.006 0.006 0.225 0.229 0.239 48 11.168 0.331 0.243 1.977 1.977 1.972 1.979 1.974 0.006 0.006 0.007 0.006 0.005 0.238 0.224 0.222 61 11.172 0.333 0.236 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.229 0.233 62 11.157 0.319 0.242 1.976 1.979 1.973 1.980 1.975 0.005 0.005 0.007 0.005 0.006 0.228 0.225 0.233 63 11.166 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 64 11.173 0.330 0.238 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.230 0.234 65 11.171 0.331 0.237 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 66 11.174 0.328 0.240 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.232 0.234 67 11.173 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.228 68 11.169 0.340 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.227 0.230 69 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 0.232 0.229 0.228 70 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 0.230 0.228 0.230 71 11.178 0.338 0.235 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.006 0.005 0.006 0.233 0.232 0.229 72 11.172 0.343 0.230 1.976 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.232 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 0.233 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 0.321 0.244 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 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 0.231 91 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 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 1.975 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 0.201 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 2.137 0.476 0.034 0.174 0.280 0.154 0.122 0.061 0.141 0.153 0.129 0.113 0.142 0.158 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1653 MB siesta: ============================== Begin CG move = 139 ============================== outcoor: Atomic coordinates (fractional): 0.48511784 0.42064053 0.37794751 1 1 O 0.48133082 0.91917320 0.37372554 1 2 O 0.98569042 0.15448117 0.38212353 1 3 O 0.99143034 0.64679658 0.37429565 1 4 O 0.65326233 0.16890616 0.37598387 1 5 O 0.64265309 0.67599045 0.38236925 1 6 O 0.82632942 0.42381065 0.38150729 1 7 O 0.82089576 0.91079063 0.37616465 1 8 O 0.14440845 0.43122355 0.37577345 1 9 O 0.15033575 0.91088881 0.37554810 1 10 O 0.31517882 0.17042713 0.37586687 1 11 O 0.30599215 0.66163213 0.37590936 1 12 O 0.65181271 0.33763391 0.36803945 2 13 Zn 0.65062820 0.83612329 0.36590460 2 14 Zn 0.99452662 0.32008367 0.38431526 2 15 Zn 0.98504113 0.82744088 0.36546124 2 16 Zn 0.31815280 0.33813622 0.36725637 2 17 Zn 0.31779704 0.82980566 0.36550186 2 18 Zn 0.48400268 0.08815879 0.36570646 2 19 Zn 0.48541177 0.58749960 0.36795777 2 20 Zn 0.15161411 0.07906929 0.36755216 2 21 Zn -0.06885509 0.49289109 0.34872151 2 22 Zn 0.81854286 0.07950195 0.36769005 2 23 Zn 0.80727438 0.59737468 0.39044570 2 24 Zn 0.64564598 0.33361762 0.32451287 1 25 O 0.65304783 0.83002584 0.32295812 1 26 O 0.97920874 0.34304533 0.32429516 1 27 O 0.98468663 0.83462896 0.32257934 1 28 O 0.31789310 0.33674883 0.32364949 1 29 O 0.31516126 0.82979533 0.32188135 1 30 O 0.48359548 0.08302887 0.32203981 1 31 O 0.48469773 0.58655886 0.32410595 1 32 O 0.14996261 0.08821009 0.32349248 1 33 O 0.14692825 0.58171886 0.32679478 1 34 O 0.81871244 0.08764786 0.32360564 1 35 O 0.82376423 0.57652184 0.31943274 1 36 O 0.80570534 0.40321590 0.30699378 2 37 Zn 0.81720016 0.92098764 0.30963830 2 38 Zn 0.15101539 0.41261569 0.30935188 2 39 Zn 0.15141727 0.92156251 0.30955639 2 40 Zn 0.48329100 0.42060171 0.30973923 2 41 Zn 0.48441917 0.91346475 0.30955776 2 42 Zn 0.65054409 0.16874036 0.30928466 2 43 Zn 0.65255346 0.66317712 0.30920774 2 44 Zn 0.31785099 0.17038675 0.30921886 2 45 Zn 0.31741644 0.66278167 0.30895539 2 46 Zn 0.98412804 0.17224444 0.30964955 2 47 Zn 0.98521443 0.67224015 0.30763204 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 0.16009913 0.58491575 0.36636188 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: 140 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = -0.0000 0.0000 -6.9526 D Electric field for dipole correction = 0.000000 -0.000000 0.001922 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117982.9114 -117982.8740 -117982.9588 0.0213 -5.0677 Dipole moment in unit cell = -0.0000 0.0000 -14.3883 D Electric field for dipole correction = 0.000000 -0.000000 0.003977 Ry/Bohr/e siesta: 2 -117985.3430 -117982.5551 -117982.6443 1.2011 -3.7968 Dipole moment in unit cell = -0.0000 0.0000 -7.2428 D Electric field for dipole correction = 0.000000 -0.000000 0.002002 Ry/Bohr/e siesta: 3 -117982.9099 -117982.8710 -117982.9370 0.0164 -5.0409 Dipole moment in unit cell = -0.0000 0.0000 -7.1810 D Electric field for dipole correction = 0.000000 -0.000000 0.001985 Ry/Bohr/e siesta: 4 -117982.9083 -117982.8720 -117982.9553 0.0164 -5.0479 Dipole moment in unit cell = -0.0000 0.0000 -7.1739 D Electric field for dipole correction = 0.000000 -0.000000 0.001983 Ry/Bohr/e siesta: 5 -117982.9082 -117982.8724 -117982.9568 0.0163 -5.0491 Dipole moment in unit cell = -0.0000 0.0000 -7.1297 D Electric field for dipole correction = 0.000000 -0.000000 0.001971 Ry/Bohr/e siesta: 6 -117982.9074 -117982.8760 -117982.9605 0.0147 -5.0588 Dipole moment in unit cell = -0.0000 0.0000 -7.1318 D Electric field for dipole correction = 0.000000 -0.000000 0.001971 Ry/Bohr/e siesta: 7 -117982.9077 -117982.8829 -117982.9681 0.0111 -5.0665 Dipole moment in unit cell = -0.0000 0.0000 -7.1437 D Electric field for dipole correction = 0.000000 -0.000000 0.001975 Ry/Bohr/e siesta: 8 -117982.9077 -117982.8858 -117982.9706 0.0097 -5.0672 Dipole moment in unit cell = -0.0000 0.0000 -7.1700 D Electric field for dipole correction = 0.000000 -0.000000 0.001982 Ry/Bohr/e siesta: 9 -117982.9069 -117982.8933 -117982.9779 0.0060 -5.0664 Dipole moment in unit cell = -0.0000 0.0000 -7.1884 D Electric field for dipole correction = 0.000000 -0.000000 0.001987 Ry/Bohr/e siesta: 10 -117982.9068 -117982.8949 -117982.9800 0.0052 -5.0639 Dipole moment in unit cell = -0.0000 0.0000 -7.2081 D Electric field for dipole correction = 0.000000 -0.000000 0.001992 Ry/Bohr/e siesta: 11 -117982.9065 -117982.9013 -117982.9863 0.0021 -5.0626 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 -117982.9066 -117982.9018 -117982.9868 0.0018 -5.0625 Dipole moment in unit cell = -0.0000 0.0000 -7.1805 D Electric field for dipole correction = 0.000000 -0.000000 0.001985 Ry/Bohr/e siesta: 13 -117982.9068 -117982.9049 -117982.9898 0.0014 -5.0639 Dipole moment in unit cell = -0.0000 0.0000 -7.1738 D Electric field for dipole correction = 0.000000 -0.000000 0.001983 Ry/Bohr/e siesta: 14 -117982.9068 -117982.9055 -117982.9906 0.0007 -5.0637 Dipole moment in unit cell = -0.0000 0.0000 -7.1705 D Electric field for dipole correction = 0.000000 -0.000000 0.001982 Ry/Bohr/e siesta: 15 -117982.9068 -117982.9057 -117982.9908 0.0006 -5.0637 Dipole moment in unit cell = -0.0000 0.0000 -7.1708 D Electric field for dipole correction = 0.000000 -0.000000 0.001982 Ry/Bohr/e siesta: 16 -117982.9069 -117982.9062 -117982.9913 0.0005 -5.0624 Dipole moment in unit cell = -0.0000 0.0000 -7.1675 D Electric field for dipole correction = 0.000000 -0.000000 0.001981 Ry/Bohr/e siesta: 17 -117982.9069 -117982.9063 -117982.9913 0.0004 -5.0627 Dipole moment in unit cell = -0.0000 0.0000 -7.1690 D Electric field for dipole correction = 0.000000 -0.000000 0.001982 Ry/Bohr/e siesta: E_KS(eV) = -117982.9064 siesta: Atomic forces (eV/Ang): 1 0.017191 -0.007257 -0.004694 2 0.046232 0.012116 0.013448 3 0.013160 0.061191 0.014503 4 -0.013538 -0.028107 -0.017643 5 -0.007625 -0.002896 0.003031 6 0.022628 -0.016027 0.026450 7 0.023756 0.041685 0.021129 8 0.007790 0.008703 0.003892 9 0.030033 0.078886 -0.013865 10 0.002371 0.029367 0.002299 11 0.015731 0.031412 0.022590 12 0.160160 0.028361 0.077444 13 -0.003408 0.030272 0.013931 14 -0.011029 0.010173 -0.011722 15 -0.043888 -0.121648 0.000860 16 -0.042181 -0.023090 -0.008014 17 -0.000651 0.046316 -0.010385 18 -0.029495 0.032446 0.000568 19 0.007876 -0.023722 -0.014856 20 -0.010719 -0.022824 -0.019621 21 -0.030756 -0.062817 -0.007856 22 -0.027411 0.066517 0.014429 23 -0.025581 -0.028601 -0.001536 24 0.013824 -0.041205 -0.014506 25 -0.040197 0.005857 0.010875 26 0.000052 0.010663 -0.000939 27 -0.013727 0.003765 0.029661 28 -0.013050 -0.018034 0.007868 29 -0.013102 -0.025501 -0.002218 30 0.010021 -0.001629 0.134641 31 0.027054 0.011643 -0.005266 32 0.028783 0.007648 0.003868 33 -0.026177 0.019900 -0.019996 34 -0.007410 -0.020623 -0.004157 35 0.007481 -0.011903 -0.015690 36 -0.006898 0.010048 0.030523 37 0.031156 0.014777 -0.037042 38 0.001624 -0.003843 -0.009556 39 0.045478 0.013793 -0.004077 40 -0.001746 -0.029255 0.004976 41 0.056140 -0.008512 -0.016436 42 0.005148 -0.017132 0.025900 43 -0.013650 -0.001326 0.003125 44 -0.006516 -0.016874 -0.018677 45 -0.018092 0.037657 0.000526 46 -0.041908 0.073727 0.042495 47 0.013105 -0.034336 0.016977 48 0.010108 -0.058824 -0.035765 49 -0.030469 -0.096990 -0.743821 50 0.008079 0.032536 0.294726 51 -0.009981 0.115772 0.422836 52 -0.026279 0.036580 0.227483 53 0.034541 0.062422 0.412443 54 0.019778 -0.028507 0.203281 55 0.058662 0.123745 0.564727 56 0.008865 -0.062673 0.523216 57 -0.017123 0.167355 0.637689 58 0.162026 -0.011459 0.090421 59 -0.038782 0.099117 0.495400 60 -0.118839 -0.170794 0.632929 61 -0.022429 0.012847 0.092945 62 -0.089329 0.090295 0.139048 63 -0.016646 0.006771 0.151967 64 0.061009 0.066041 0.019783 65 0.045077 0.017200 0.103276 66 0.045175 0.040533 -0.080617 67 0.053245 -0.117378 -0.083230 68 0.011330 0.053280 0.014637 69 0.034686 -0.114518 -0.146390 70 0.010013 0.091864 -0.061700 71 -0.112167 -0.120945 -0.228297 72 -0.019757 -0.013455 -0.006137 73 0.008484 0.010310 -0.050865 74 0.021066 -0.006323 0.002417 75 0.003637 0.008904 -0.057704 76 -0.004827 0.007983 -0.030762 77 -0.007147 0.008734 -0.057504 78 -0.008047 0.000312 -0.013121 79 -0.007488 0.020988 0.011846 80 -0.005836 -0.018138 0.005449 81 0.001491 0.023737 0.027383 82 -0.001280 -0.016612 0.009894 83 0.003615 0.016453 0.009752 84 0.007818 -0.008119 -0.009102 85 0.000647 0.020991 0.097142 86 0.002789 0.045358 0.074409 87 0.002213 0.029624 0.110971 88 0.004849 0.039888 0.089538 89 -0.005047 0.023909 0.108428 90 -0.010275 0.046743 0.106316 91 0.007545 -0.020092 -0.108828 92 0.001954 -0.011025 -0.101197 93 -0.006651 -0.023421 -0.115568 94 -0.006750 -0.015376 -0.101002 95 -0.001552 -0.019301 -0.106582 96 0.004430 -0.006828 -0.093691 97 -0.000939 0.024692 0.151578 98 -0.001051 0.019259 0.156333 99 -0.000349 0.026820 0.155719 100 -0.000146 0.019760 0.159171 101 0.001880 0.024115 0.151965 102 0.002730 0.017857 0.157082 103 0.003284 -0.016086 0.018660 104 0.003763 -0.018645 0.012311 105 -0.001111 -0.016582 0.013087 106 -0.001727 -0.019083 0.009145 107 -0.002092 -0.015088 0.016945 108 -0.000970 -0.018024 0.015624 109 0.000095 -0.172031 -0.166885 110 -0.000093 -0.168756 -0.170204 111 0.001493 -0.170516 -0.168007 112 0.001194 -0.167679 -0.171197 113 -0.002577 -0.170622 -0.168805 114 -0.001824 -0.167943 -0.172029 115 0.000137 0.067534 -0.204584 116 -0.001503 0.072207 -0.203454 117 -0.001981 0.066767 -0.201648 118 -0.001546 0.070573 -0.202777 119 0.001651 0.064896 -0.203702 120 0.001242 0.071415 -0.202243 121 -0.000161 0.067847 -0.342558 122 -0.000146 0.065969 -0.339410 123 0.000567 0.068949 -0.336497 124 0.000575 0.066728 -0.335927 125 -0.000461 0.067132 -0.350026 126 -0.000253 0.064766 -0.350548 127 -0.000057 -0.029971 -0.205290 128 0.000084 -0.030634 -0.207495 129 0.000116 -0.030736 -0.210204 130 -0.000019 -0.031019 -0.209732 131 -0.000061 -0.028834 -0.196942 132 -0.000136 -0.028898 -0.195917 133 -0.183759 -0.087764 -0.041908 ---------------------------------------- Tot 0.020316 0.057651 -0.824635 ---------------------------------------- Max 0.743821 Res 0.114796 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.183759 constrained Stress-tensor-Voigt (kbar): -18.25 -17.15 -8.68 -0.23 -0.48 -0.11 (Free)E + p*V (eV/cell) -117934.3683 Target enthalpy (eV/cell) -117982.9915 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 1.849 -0.027 1.634 1.893 1.671 -0.077 -0.140 -0.079 0.006 0.006 0.004 0.006 0.006 2 6.737 1.846 -0.026 1.649 1.879 1.647 -0.078 -0.133 -0.076 0.006 0.006 0.003 0.006 0.007 3 6.759 1.849 -0.029 1.652 1.913 1.632 -0.071 -0.134 -0.080 0.007 0.005 0.004 0.005 0.007 4 6.767 1.808 -0.020 1.714 1.799 1.726 -0.095 -0.097 -0.095 0.007 0.006 0.004 0.003 0.005 5 6.737 1.851 -0.027 1.656 1.894 1.624 -0.077 -0.136 -0.075 0.006 0.006 0.003 0.006 0.006 6 6.762 1.845 -0.029 1.659 1.873 1.674 -0.082 -0.126 -0.078 0.007 0.005 0.004 0.005 0.006 7 6.783 1.876 -0.047 1.703 1.795 1.727 -0.096 -0.108 -0.099 0.007 0.006 0.005 0.006 0.008 8 6.752 1.852 -0.029 1.666 1.896 1.632 -0.081 -0.139 -0.074 0.007 0.006 0.004 0.006 0.006 9 6.765 1.790 -0.011 1.716 1.834 1.687 -0.087 -0.099 -0.087 0.003 0.004 0.003 0.005 0.008 10 6.744 1.846 -0.025 1.679 1.880 1.625 -0.079 -0.136 -0.075 0.006 0.006 0.004 0.006 0.007 11 6.738 1.849 -0.027 1.657 1.901 1.620 -0.076 -0.138 -0.077 0.006 0.006 0.003 0.006 0.007 12 6.792 1.795 -0.014 1.685 1.847 1.719 -0.080 -0.101 -0.087 0.007 0.005 0.004 0.005 0.004 25 6.803 1.860 -0.043 1.759 1.747 1.750 -0.101 -0.107 -0.097 0.007 0.008 0.006 0.008 0.006 26 6.797 1.861 -0.042 1.743 1.751 1.756 -0.099 -0.107 -0.101 0.006 0.007 0.005 0.008 0.007 27 6.799 1.871 -0.047 1.723 1.806 1.729 -0.104 -0.116 -0.096 0.009 0.006 0.007 0.006 0.006 28 6.807 1.858 -0.041 1.747 1.760 1.759 -0.098 -0.109 -0.103 0.006 0.008 0.005 0.008 0.007 29 6.806 1.858 -0.041 1.753 1.759 1.750 -0.101 -0.109 -0.098 0.007 0.008 0.006 0.008 0.006 30 6.800 1.857 -0.040 1.745 1.763 1.750 -0.099 -0.109 -0.101 0.006 0.008 0.005 0.008 0.007 31 6.795 1.860 -0.041 1.750 1.749 1.749 -0.100 -0.107 -0.099 0.006 0.008 0.005 0.007 0.006 32 6.801 1.857 -0.040 1.751 1.763 1.741 -0.100 -0.108 -0.097 0.007 0.007 0.006 0.008 0.006 33 6.792 1.860 -0.040 1.746 1.754 1.740 -0.097 -0.107 -0.098 0.006 0.007 0.005 0.007 0.006 34 6.775 1.821 -0.025 1.772 1.712 1.760 -0.102 -0.086 -0.106 0.006 0.004 0.007 0.005 0.006 35 6.792 1.860 -0.040 1.745 1.755 1.743 -0.097 -0.107 -0.098 0.006 0.007 0.005 0.007 0.006 36 6.813 1.859 -0.046 1.740 1.818 1.730 -0.106 -0.113 -0.102 0.007 0.006 0.006 0.006 0.008 49 6.839 1.857 -0.046 1.780 1.760 1.773 -0.109 -0.102 -0.109 0.007 0.008 0.006 0.008 0.007 50 6.819 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.820 1.855 -0.042 1.767 1.751 1.768 -0.104 -0.103 -0.105 0.007 0.008 0.006 0.008 0.007 52 6.820 1.855 -0.042 1.768 1.754 1.764 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.818 1.855 -0.042 1.765 1.754 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 54 6.820 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.812 1.856 -0.041 1.756 1.757 1.761 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.815 1.855 -0.041 1.757 1.763 1.759 -0.102 -0.109 -0.101 0.007 0.008 0.006 0.008 0.007 57 6.810 1.856 -0.041 1.757 1.754 1.759 -0.101 -0.107 -0.101 0.006 0.007 0.006 0.008 0.007 58 6.827 1.855 -0.043 1.769 1.758 1.769 -0.106 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.813 1.856 -0.041 1.757 1.758 1.760 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 60 6.813 1.855 -0.041 1.762 1.754 1.760 -0.103 -0.107 -0.102 0.007 0.008 0.006 0.008 0.007 73 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 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 1.765 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 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 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 1.748 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 1.748 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 1.768 -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 1.748 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 1.766 1.749 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 1.749 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 1.773 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 11.152 0.359 0.222 1.966 1.978 1.968 1.979 1.960 0.009 0.007 0.009 0.007 0.009 0.229 0.227 0.222 14 11.139 0.321 0.247 1.960 1.971 1.962 1.972 1.956 0.010 0.009 0.011 0.010 0.010 0.227 0.239 0.233 15 11.164 0.415 0.226 1.967 1.982 1.968 1.989 1.964 0.011 0.006 0.003 0.003 0.010 0.234 0.181 0.206 16 11.135 0.326 0.243 1.955 1.979 1.965 1.975 1.968 0.010 0.007 0.010 0.008 0.010 0.216 0.230 0.232 17 11.136 0.332 0.241 1.963 1.976 1.967 1.979 1.959 0.010 0.008 0.010 0.007 0.010 0.224 0.228 0.223 18 11.116 0.303 0.258 1.953 1.977 1.963 1.974 1.961 0.011 0.008 0.011 0.008 0.010 0.221 0.231 0.228 19 11.135 0.328 0.244 1.952 1.975 1.960 1.973 1.957 0.011 0.009 0.011 0.009 0.011 0.230 0.233 0.230 20 11.131 0.319 0.245 1.971 1.976 1.972 1.977 1.952 0.009 0.007 0.010 0.007 0.010 0.224 0.231 0.222 21 11.138 0.331 0.242 1.947 1.975 1.966 1.973 1.964 0.010 0.009 0.011 0.008 0.011 0.233 0.235 0.224 22 11.147 0.120 0.390 1.975 1.976 1.980 1.975 1.977 0.006 0.007 0.005 0.005 0.006 0.252 0.242 0.231 23 11.140 0.334 0.239 1.950 1.974 1.966 1.974 1.963 0.010 0.009 0.011 0.008 0.011 0.230 0.234 0.225 24 11.152 0.433 0.210 1.971 1.986 1.971 1.981 1.969 0.009 0.003 0.002 0.006 0.011 0.212 0.165 0.223 37 11.189 0.277 0.291 1.977 1.979 1.969 1.976 1.973 0.004 0.004 0.006 0.005 0.006 0.237 0.243 0.242 38 11.181 0.365 0.220 1.973 1.978 1.972 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.233 0.224 0.229 39 11.180 0.343 0.239 1.976 1.978 1.973 1.976 1.976 0.005 0.005 0.008 0.006 0.006 0.224 0.223 0.242 40 11.178 0.360 0.223 1.972 1.978 1.972 1.980 1.975 0.006 0.006 0.008 0.005 0.006 0.233 0.225 0.229 41 11.186 0.357 0.227 1.976 1.977 1.974 1.979 1.973 0.006 0.006 0.007 0.005 0.006 0.232 0.227 0.235 42 11.174 0.360 0.222 1.973 1.979 1.972 1.979 1.974 0.006 0.005 0.008 0.005 0.007 0.231 0.223 0.230 43 11.193 0.371 0.220 1.974 1.978 1.974 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.232 0.224 0.237 44 11.186 0.375 0.213 1.975 1.979 1.974 1.979 1.971 0.007 0.005 0.008 0.006 0.007 0.231 0.227 0.229 45 11.188 0.375 0.216 1.974 1.978 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.232 0.222 0.234 46 11.178 0.365 0.222 1.978 1.978 1.972 1.976 1.973 0.006 0.006 0.009 0.007 0.006 0.234 0.219 0.227 47 11.204 0.387 0.211 1.973 1.980 1.974 1.978 1.976 0.006 0.005 0.008 0.006 0.006 0.225 0.229 0.239 48 11.168 0.331 0.243 1.977 1.977 1.972 1.979 1.974 0.006 0.006 0.007 0.006 0.005 0.238 0.224 0.222 61 11.172 0.333 0.236 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.229 0.233 62 11.157 0.319 0.242 1.976 1.979 1.973 1.980 1.975 0.005 0.005 0.007 0.005 0.006 0.228 0.225 0.233 63 11.166 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 64 11.173 0.330 0.238 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.230 0.234 65 11.171 0.331 0.237 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 66 11.174 0.328 0.240 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.232 0.234 67 11.173 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.228 68 11.169 0.340 0.231 1.976 1.979 1.973 1.978 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.227 0.230 69 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 0.232 0.229 0.228 70 11.171 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 0.228 0.230 71 11.178 0.338 0.235 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.006 0.005 0.006 0.233 0.232 0.229 72 11.172 0.343 0.230 1.976 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.232 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 0.233 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 0.321 0.244 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 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 0.231 91 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 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 1.975 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 0.201 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 2.135 0.475 0.034 0.173 0.280 0.155 0.122 0.061 0.140 0.152 0.129 0.113 0.142 0.159 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1655 MB siesta: ============================== Begin CG move = 140 ============================== outcoor: Atomic coordinates (fractional): 0.48519804 0.42067295 0.37794922 1 1 O 0.48144646 0.91926015 0.37380016 1 2 O 0.98569521 0.15457543 0.38211388 1 3 O 0.99141462 0.64681638 0.37418681 1 4 O 0.65324049 0.16891636 0.37598563 1 5 O 0.64235902 0.67613359 0.38237988 1 6 O 0.82652812 0.42377516 0.38143261 1 7 O 0.82084573 0.91077658 0.37616567 1 8 O 0.14440202 0.43139509 0.37573075 1 9 O 0.15020469 0.91089340 0.37564556 1 10 O 0.31508761 0.17054969 0.37587874 1 11 O 0.30620536 0.66164588 0.37601326 1 12 O 0.65181241 0.33768400 0.36805176 2 13 Zn 0.65055818 0.83620462 0.36588046 2 14 Zn 0.99441957 0.31989895 0.38431024 2 15 Zn 0.98492891 0.82745182 0.36542804 2 16 Zn 0.31811907 0.33828713 0.36725608 2 17 Zn 0.31771049 0.82995326 0.36556621 2 18 Zn 0.48393793 0.08814085 0.36569871 2 19 Zn 0.48530978 0.58751043 0.36794472 2 20 Zn 0.15152311 0.07893767 0.36755465 2 21 Zn -0.06865299 0.49274068 0.34867597 2 22 Zn 0.81847322 0.07943896 0.36768963 2 23 Zn 0.80721496 0.59726606 0.39009207 2 24 Zn 0.64554301 0.33377240 0.32453046 1 25 O 0.65297842 0.83006788 0.32293716 1 26 O 0.97916530 0.34293930 0.32428094 1 27 O 0.98466789 0.83427903 0.32254280 1 28 O 0.31794673 0.33659895 0.32363978 1 29 O 0.31522936 0.82988519 0.32210370 1 30 O 0.48368246 0.08309085 0.32204167 1 31 O 0.48466437 0.58662782 0.32408651 1 32 O 0.14985740 0.08812739 0.32347382 1 33 O 0.14707747 0.58150859 0.32677151 1 34 O 0.81864988 0.08756813 0.32359043 1 35 O 0.82350027 0.57655111 0.31950083 1 36 O 0.80572496 0.40323395 0.30697165 2 37 Zn 0.81723810 0.92092703 0.30961283 2 38 Zn 0.15119955 0.41256676 0.30934530 2 39 Zn 0.15142183 0.92141252 0.30956203 2 40 Zn 0.48341642 0.42061368 0.30972077 2 41 Zn 0.48437513 0.91345065 0.30958589 2 42 Zn 0.65051004 0.16884303 0.30928414 2 43 Zn 0.65245612 0.66314060 0.30917772 2 44 Zn 0.31777214 0.17039705 0.30922184 2 45 Zn 0.31728762 0.66307929 0.30902021 2 46 Zn 0.98414619 0.17208633 0.30964987 2 47 Zn 0.98525236 0.67191685 0.30760462 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 0.15992829 0.58492566 0.36631667 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: 141 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = -0.0000 0.0000 -7.3966 D Electric field for dipole correction = 0.000000 -0.000000 0.002044 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117982.9146 -117982.9366 -117983.0217 0.0176 -5.0608 Dipole moment in unit cell = -0.0000 0.0000 -2.9483 D Electric field for dipole correction = 0.000000 -0.000000 0.000815 Ry/Bohr/e siesta: 2 -117985.9825 -117982.8504 -117982.9319 0.1503 -4.7449 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: 3 -117982.9097 -117982.9367 -117982.9658 0.0062 -5.0732 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 -117982.9094 -117982.9364 -117983.0206 0.0062 -5.0741 Dipole moment in unit cell = -0.0000 0.0000 -7.2607 D Electric field for dipole correction = 0.000000 -0.000000 0.002007 Ry/Bohr/e siesta: 5 -117982.9092 -117982.9349 -117983.0195 0.0056 -5.0711 Dipole moment in unit cell = -0.0000 0.0000 -7.2272 D Electric field for dipole correction = 0.000000 -0.000000 0.001998 Ry/Bohr/e siesta: 6 -117982.9086 -117982.9334 -117983.0179 0.0050 -5.0721 Dipole moment in unit cell = -0.0000 0.0000 -7.2354 D Electric field for dipole correction = 0.000000 -0.000000 0.002000 Ry/Bohr/e siesta: 7 -117982.9085 -117982.9273 -117983.0127 0.0037 -5.0657 Dipole moment in unit cell = -0.0000 0.0000 -7.2272 D Electric field for dipole correction = 0.000000 -0.000000 0.001998 Ry/Bohr/e siesta: 8 -117982.9087 -117982.9266 -117983.0116 0.0035 -5.0667 Dipole moment in unit cell = -0.0000 0.0000 -7.2033 D Electric field for dipole correction = 0.000000 -0.000000 0.001991 Ry/Bohr/e siesta: 9 -117982.9092 -117982.9172 -117983.0022 0.0029 -5.0652 Dipole moment in unit cell = -0.0000 0.0000 -7.1822 D Electric field for dipole correction = 0.000000 -0.000000 0.001985 Ry/Bohr/e siesta: 10 -117982.9093 -117982.9141 -117982.9989 0.0020 -5.0676 Dipole moment in unit cell = -0.0000 0.0000 -7.1858 D Electric field for dipole correction = 0.000000 -0.000000 0.001986 Ry/Bohr/e siesta: 11 -117982.9092 -117982.9130 -117982.9979 0.0016 -5.0673 Dipole moment in unit cell = -0.0000 0.0000 -7.1997 D Electric field for dipole correction = 0.000000 -0.000000 0.001990 Ry/Bohr/e siesta: 12 -117982.9092 -117982.9113 -117982.9961 0.0014 -5.0666 Dipole moment in unit cell = -0.0000 0.0000 -7.2161 D Electric field for dipole correction = 0.000000 -0.000000 0.001995 Ry/Bohr/e siesta: 13 -117982.9091 -117982.9103 -117982.9950 0.0018 -5.0654 Dipole moment in unit cell = -0.0000 0.0000 -7.2149 D Electric field for dipole correction = 0.000000 -0.000000 0.001994 Ry/Bohr/e siesta: 14 -117982.9090 -117982.9096 -117982.9943 0.0006 -5.0662 Dipole moment in unit cell = -0.0000 0.0000 -7.2109 D Electric field for dipole correction = 0.000000 -0.000000 0.001993 Ry/Bohr/e siesta: 15 -117982.9090 -117982.9095 -117982.9942 0.0006 -5.0673 Dipole moment in unit cell = -0.0000 0.0000 -7.2140 D Electric field for dipole correction = 0.000000 -0.000000 0.001994 Ry/Bohr/e siesta: 16 -117982.9090 -117982.9092 -117982.9940 0.0005 -5.0674 Dipole moment in unit cell = -0.0000 0.0000 -7.2157 D Electric field for dipole correction = 0.000000 -0.000000 0.001994 Ry/Bohr/e siesta: E_KS(eV) = -117982.9090 siesta: Atomic forces (eV/Ang): 1 0.007920 -0.006872 -0.003511 2 0.030103 0.009653 0.002997 3 0.003064 0.010420 0.007786 4 -0.014014 -0.007423 -0.002970 5 -0.007822 0.000126 -0.001069 6 0.033394 -0.016822 0.021594 7 0.004908 0.017577 0.018895 8 0.010803 0.007498 0.001709 9 0.002794 0.028774 -0.001015 10 -0.011872 0.020541 -0.004884 11 0.012986 0.018007 0.010844 12 0.055779 -0.002712 0.029246 13 0.003013 0.014990 0.009879 14 -0.008114 0.001459 -0.005755 15 -0.003536 -0.040940 -0.001168 16 -0.019801 -0.013682 -0.000285 17 0.007893 0.013097 -0.009498 18 -0.011330 0.009841 0.019249 19 0.006578 -0.007181 -0.007439 20 0.002025 -0.019567 -0.019362 21 -0.011416 -0.022115 -0.005544 22 -0.023767 0.035879 -0.001687 23 -0.017038 -0.013093 -0.000032 24 -0.014518 0.012556 0.100824 25 -0.020573 -0.001384 0.003655 26 0.007217 0.002387 -0.001143 27 -0.001211 0.008021 0.020247 28 -0.008520 -0.003070 0.009503 29 -0.003387 -0.005215 0.002841 30 0.000835 0.005296 0.061375 31 0.010815 0.006054 -0.004903 32 0.016787 0.000046 0.005351 33 -0.010900 0.009413 -0.009468 34 -0.008962 -0.004260 -0.008637 35 0.007477 -0.009025 -0.011032 36 0.004323 0.005631 0.010530 37 0.020129 0.005857 -0.005642 38 0.001095 -0.001112 0.003799 39 0.019052 0.005270 -0.003868 40 -0.002626 -0.008130 0.009474 41 0.021271 -0.006183 -0.005067 42 0.002277 -0.011135 0.008996 43 -0.005258 0.004338 0.006431 44 -0.002714 -0.002317 -0.005482 45 -0.005663 0.016841 -0.002937 46 -0.018288 0.026428 0.016656 47 0.000701 -0.003911 0.013061 48 -0.004389 -0.025753 -0.019461 49 -0.029898 -0.092615 -0.752915 50 0.009124 0.031037 0.286605 51 -0.010927 0.116658 0.421232 52 -0.022140 0.032257 0.237092 53 0.035916 0.062569 0.407414 54 0.014671 -0.031267 0.217563 55 0.058750 0.125920 0.565139 56 0.010463 -0.063595 0.518515 57 -0.017481 0.166601 0.635816 58 0.160825 -0.015640 0.084528 59 -0.039035 0.098031 0.495686 60 -0.120593 -0.163548 0.651853 61 -0.022050 0.013796 0.092622 62 -0.090807 0.090968 0.133351 63 -0.017232 0.007422 0.152315 64 0.057872 0.066692 0.020187 65 0.045055 0.019308 0.102990 66 0.049299 0.039585 -0.082315 67 0.052988 -0.118472 -0.084324 68 0.012898 0.051916 0.008650 69 0.037034 -0.117339 -0.146683 70 0.009072 0.092902 -0.062485 71 -0.113872 -0.122850 -0.231414 72 -0.020254 -0.012070 -0.006858 73 0.008314 0.010235 -0.050812 74 0.021144 -0.006427 0.003952 75 0.003693 0.008772 -0.057295 76 -0.004581 0.007959 -0.029956 77 -0.007075 0.008254 -0.057174 78 -0.008487 0.000469 -0.012367 79 -0.007369 0.021205 0.012104 80 -0.006013 -0.017857 0.005524 81 0.001105 0.024247 0.028099 82 -0.001062 -0.017183 0.011268 83 0.003961 0.016849 0.010677 84 0.007787 -0.008510 -0.008288 85 0.000688 0.020796 0.097210 86 0.003027 0.045347 0.073581 87 0.002163 0.029558 0.110973 88 0.004846 0.040190 0.089491 89 -0.005036 0.023630 0.108255 90 -0.010493 0.046902 0.105709 91 0.007663 -0.020157 -0.109088 92 0.002376 -0.010839 -0.101559 93 -0.006580 -0.023676 -0.116244 94 -0.006900 -0.015061 -0.101214 95 -0.001758 -0.019367 -0.106906 96 0.004166 -0.006791 -0.093906 97 -0.000939 0.024727 0.151604 98 -0.001050 0.019182 0.156329 99 -0.000368 0.026883 0.155725 100 -0.000185 0.019711 0.159366 101 0.001879 0.024195 0.151997 102 0.002773 0.017789 0.157252 103 0.003284 -0.016040 0.018827 104 0.003786 -0.018711 0.012403 105 -0.001016 -0.016561 0.013186 106 -0.001678 -0.019086 0.009087 107 -0.002148 -0.015080 0.017015 108 -0.001028 -0.018054 0.015589 109 0.000077 -0.172009 -0.166796 110 -0.000147 -0.168701 -0.170159 111 0.001500 -0.170492 -0.167899 112 0.001242 -0.167644 -0.171149 113 -0.002576 -0.170563 -0.168694 114 -0.001827 -0.167895 -0.172045 115 0.000161 0.067455 -0.204559 116 -0.001473 0.072227 -0.203438 117 -0.002004 0.066692 -0.201642 118 -0.001587 0.070598 -0.202740 119 0.001643 0.064833 -0.203656 120 0.001243 0.071414 -0.202125 121 -0.000160 0.067859 -0.342524 122 -0.000127 0.065952 -0.339368 123 0.000566 0.068967 -0.336465 124 0.000586 0.066726 -0.335873 125 -0.000461 0.067142 -0.349997 126 -0.000271 0.064753 -0.350497 127 -0.000056 -0.029972 -0.205314 128 0.000085 -0.030638 -0.207525 129 0.000115 -0.030737 -0.210227 130 -0.000019 -0.031020 -0.209762 131 -0.000060 -0.028836 -0.196968 132 -0.000136 -0.028901 -0.195948 133 -0.068723 -0.024090 -0.004153 ---------------------------------------- Tot 0.043680 0.122989 -0.771461 ---------------------------------------- Max 0.752915 Res 0.113479 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.100824 constrained Stress-tensor-Voigt (kbar): -18.22 -17.20 -8.73 -0.17 -0.49 -0.08 (Free)E + p*V (eV/cell) -117934.3039 Target enthalpy (eV/cell) -117982.9938 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 1.849 -0.027 1.633 1.893 1.671 -0.077 -0.140 -0.079 0.006 0.006 0.004 0.006 0.006 2 6.736 1.847 -0.025 1.648 1.878 1.648 -0.078 -0.133 -0.076 0.006 0.006 0.003 0.006 0.007 3 6.759 1.849 -0.029 1.651 1.913 1.632 -0.071 -0.134 -0.080 0.007 0.005 0.004 0.005 0.007 4 6.768 1.808 -0.021 1.715 1.801 1.726 -0.096 -0.097 -0.095 0.007 0.006 0.004 0.003 0.005 5 6.736 1.851 -0.027 1.656 1.894 1.624 -0.077 -0.136 -0.075 0.006 0.006 0.003 0.006 0.006 6 6.762 1.846 -0.029 1.657 1.874 1.672 -0.082 -0.126 -0.077 0.007 0.005 0.004 0.005 0.006 7 6.784 1.876 -0.047 1.703 1.797 1.728 -0.096 -0.109 -0.099 0.007 0.006 0.005 0.006 0.008 8 6.752 1.852 -0.029 1.666 1.896 1.632 -0.081 -0.139 -0.074 0.007 0.006 0.004 0.006 0.006 9 6.765 1.790 -0.011 1.717 1.833 1.687 -0.088 -0.099 -0.087 0.003 0.004 0.003 0.005 0.008 10 6.744 1.846 -0.025 1.679 1.880 1.625 -0.079 -0.136 -0.075 0.006 0.006 0.004 0.006 0.007 11 6.737 1.850 -0.027 1.656 1.900 1.620 -0.076 -0.138 -0.077 0.006 0.006 0.003 0.006 0.007 12 6.789 1.795 -0.013 1.684 1.847 1.717 -0.079 -0.101 -0.086 0.007 0.005 0.004 0.005 0.004 25 6.803 1.860 -0.043 1.759 1.747 1.750 -0.101 -0.107 -0.097 0.007 0.008 0.006 0.008 0.006 26 6.797 1.861 -0.042 1.744 1.751 1.756 -0.099 -0.107 -0.101 0.006 0.007 0.005 0.008 0.006 27 6.799 1.871 -0.047 1.723 1.806 1.729 -0.104 -0.116 -0.096 0.009 0.006 0.007 0.006 0.006 28 6.808 1.858 -0.041 1.747 1.760 1.759 -0.098 -0.109 -0.103 0.006 0.008 0.005 0.008 0.007 29 6.806 1.858 -0.041 1.753 1.759 1.751 -0.101 -0.109 -0.098 0.007 0.008 0.006 0.008 0.006 30 6.801 1.857 -0.040 1.745 1.762 1.751 -0.099 -0.109 -0.101 0.006 0.008 0.005 0.008 0.007 31 6.795 1.860 -0.040 1.750 1.749 1.750 -0.100 -0.107 -0.099 0.006 0.008 0.005 0.007 0.006 32 6.801 1.857 -0.040 1.751 1.763 1.741 -0.100 -0.108 -0.097 0.007 0.007 0.006 0.008 0.006 33 6.792 1.860 -0.040 1.746 1.755 1.740 -0.097 -0.107 -0.098 0.006 0.007 0.005 0.007 0.006 34 6.776 1.821 -0.025 1.772 1.713 1.761 -0.102 -0.086 -0.106 0.006 0.004 0.007 0.005 0.006 35 6.792 1.860 -0.040 1.745 1.755 1.743 -0.097 -0.107 -0.098 0.006 0.007 0.005 0.007 0.006 36 6.813 1.859 -0.046 1.741 1.818 1.729 -0.107 -0.113 -0.102 0.007 0.006 0.006 0.006 0.008 49 6.839 1.857 -0.046 1.780 1.759 1.773 -0.109 -0.102 -0.109 0.007 0.008 0.006 0.008 0.007 50 6.819 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.821 1.855 -0.042 1.767 1.752 1.768 -0.104 -0.103 -0.105 0.007 0.008 0.006 0.008 0.007 52 6.820 1.855 -0.042 1.768 1.754 1.764 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.818 1.855 -0.042 1.765 1.754 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 54 6.820 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.812 1.856 -0.041 1.756 1.757 1.761 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.815 1.855 -0.041 1.757 1.763 1.759 -0.102 -0.109 -0.101 0.007 0.008 0.006 0.008 0.007 57 6.810 1.856 -0.041 1.757 1.754 1.759 -0.101 -0.107 -0.101 0.006 0.007 0.006 0.008 0.007 58 6.827 1.855 -0.043 1.769 1.758 1.770 -0.106 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.813 1.856 -0.041 1.757 1.758 1.760 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 60 6.813 1.855 -0.041 1.762 1.753 1.760 -0.103 -0.107 -0.102 0.007 0.008 0.006 0.008 0.007 73 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 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 1.765 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 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 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 -0.042 1.766 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 1.748 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 1.768 -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 1.748 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 1.766 1.749 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 1.749 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 1.773 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 1.736 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 11.151 0.359 0.222 1.966 1.978 1.968 1.979 1.960 0.009 0.007 0.009 0.007 0.009 0.229 0.227 0.222 14 11.139 0.321 0.248 1.960 1.971 1.962 1.972 1.956 0.010 0.009 0.011 0.010 0.010 0.227 0.239 0.233 15 11.163 0.415 0.226 1.967 1.982 1.967 1.989 1.964 0.011 0.006 0.004 0.003 0.010 0.234 0.181 0.205 16 11.135 0.326 0.243 1.955 1.979 1.966 1.975 1.968 0.010 0.007 0.010 0.008 0.010 0.216 0.230 0.232 17 11.136 0.332 0.240 1.963 1.976 1.967 1.979 1.959 0.010 0.008 0.010 0.007 0.010 0.224 0.228 0.223 18 11.115 0.302 0.258 1.953 1.977 1.963 1.974 1.961 0.011 0.008 0.011 0.008 0.010 0.221 0.231 0.228 19 11.135 0.328 0.244 1.952 1.975 1.960 1.973 1.957 0.011 0.009 0.011 0.009 0.011 0.230 0.233 0.231 20 11.131 0.319 0.245 1.971 1.976 1.972 1.977 1.952 0.009 0.007 0.010 0.007 0.010 0.224 0.231 0.222 21 11.138 0.331 0.242 1.947 1.975 1.966 1.973 1.964 0.010 0.009 0.011 0.008 0.011 0.233 0.235 0.224 22 11.145 0.114 0.394 1.975 1.976 1.980 1.975 1.977 0.006 0.007 0.005 0.005 0.006 0.252 0.242 0.231 23 11.140 0.334 0.239 1.950 1.974 1.966 1.974 1.963 0.010 0.009 0.011 0.008 0.011 0.230 0.234 0.225 24 11.153 0.432 0.211 1.971 1.986 1.971 1.981 1.969 0.009 0.003 0.002 0.006 0.011 0.212 0.166 0.223 37 11.189 0.278 0.291 1.977 1.979 1.969 1.976 1.973 0.004 0.004 0.006 0.005 0.006 0.237 0.243 0.243 38 11.181 0.365 0.220 1.973 1.978 1.972 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.233 0.224 0.229 39 11.180 0.343 0.239 1.976 1.978 1.973 1.977 1.976 0.005 0.005 0.008 0.006 0.006 0.224 0.223 0.242 40 11.178 0.361 0.222 1.972 1.978 1.972 1.980 1.975 0.006 0.006 0.008 0.005 0.006 0.233 0.225 0.229 41 11.186 0.357 0.227 1.976 1.977 1.974 1.979 1.973 0.006 0.006 0.007 0.005 0.006 0.232 0.227 0.235 42 11.175 0.361 0.221 1.973 1.979 1.972 1.979 1.974 0.006 0.005 0.008 0.005 0.007 0.231 0.223 0.230 43 11.193 0.372 0.220 1.974 1.978 1.974 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.232 0.224 0.237 44 11.185 0.375 0.214 1.975 1.979 1.974 1.979 1.971 0.007 0.005 0.008 0.006 0.007 0.231 0.227 0.229 45 11.188 0.375 0.216 1.974 1.978 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.232 0.222 0.234 46 11.178 0.366 0.222 1.978 1.978 1.972 1.977 1.973 0.006 0.006 0.009 0.007 0.006 0.234 0.219 0.227 47 11.204 0.387 0.211 1.973 1.980 1.974 1.978 1.976 0.006 0.005 0.008 0.006 0.006 0.225 0.229 0.239 48 11.168 0.331 0.243 1.977 1.977 1.972 1.979 1.974 0.006 0.006 0.007 0.006 0.005 0.238 0.224 0.222 61 11.172 0.333 0.236 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.229 0.233 62 11.157 0.319 0.242 1.976 1.979 1.973 1.980 1.975 0.005 0.005 0.007 0.005 0.006 0.228 0.225 0.233 63 11.166 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 64 11.173 0.330 0.238 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.230 0.234 65 11.171 0.331 0.237 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 66 11.174 0.328 0.240 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.232 0.234 67 11.173 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.228 68 11.169 0.340 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.227 0.230 69 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 0.232 0.229 0.228 70 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 0.230 0.228 0.230 71 11.178 0.338 0.235 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.006 0.005 0.006 0.233 0.232 0.229 72 11.172 0.343 0.230 1.976 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.232 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 0.233 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 0.321 0.244 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 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 0.231 91 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 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 1.975 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 0.201 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 2.137 0.476 0.034 0.174 0.280 0.154 0.122 0.061 0.141 0.153 0.129 0.113 0.142 0.159 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 52. Mean atomic displacement = 0.0037 * Maximum dynamic memory allocated = 1657 MB siesta: ============================== Begin CG move = 141 ============================== outcoor: Atomic coordinates (fractional): 0.48519039 0.42061490 0.37794379 1 1 O 0.48154760 0.91925049 0.37375243 1 2 O 0.98571031 0.15456473 0.38212996 1 3 O 0.99134130 0.64676416 0.37425813 1 4 O 0.65320856 0.16890999 0.37598312 1 5 O 0.64276195 0.67594759 0.38239874 1 6 O 0.82642081 0.42389099 0.38150692 1 7 O 0.82094503 0.91082524 0.37616704 1 8 O 0.14442322 0.43142663 0.37575891 1 9 O 0.15022363 0.91099705 0.37557255 1 10 O 0.31522836 0.17055896 0.37588371 1 11 O 0.30639350 0.66162231 0.37597719 1 12 O 0.65183070 0.33772747 0.36805526 2 13 Zn 0.65055766 0.83615623 0.36589010 2 14 Zn 0.99447203 0.31981323 0.38431228 2 15 Zn 0.98488727 0.82737315 0.36545055 2 16 Zn 0.31818968 0.33825135 0.36724477 2 17 Zn 0.31770204 0.82990283 0.36554525 2 18 Zn 0.48402200 0.08811586 0.36569502 2 19 Zn 0.48539214 0.58740123 0.36793023 2 20 Zn 0.15151721 0.07891328 0.36754621 2 21 Zn -0.06893481 0.49303078 0.34870527 2 22 Zn 0.81841886 0.07941424 0.36768988 2 23 Zn 0.80716870 0.59740612 0.39045772 2 24 Zn 0.64549037 0.33365866 0.32452278 1 25 O 0.65306953 0.83005135 0.32295020 1 26 O 0.97918794 0.34305399 0.32431527 1 27 O 0.98462963 0.83450395 0.32257947 1 28 O 0.31788947 0.33667501 0.32364990 1 29 O 0.31518750 0.82985087 0.32202504 1 30 O 0.48368752 0.08307967 0.32203445 1 31 O 0.48478813 0.58658059 0.32410638 1 32 O 0.14986438 0.08823326 0.32347518 1 33 O 0.14692094 0.58163118 0.32677706 1 34 O 0.81873783 0.08757609 0.32358753 1 35 O 0.82370793 0.57656024 0.31946672 1 36 O 0.80583231 0.40325198 0.30698004 2 37 Zn 0.81721856 0.92096297 0.30963497 2 38 Zn 0.15118717 0.41262784 0.30934514 2 39 Zn 0.15140292 0.92147349 0.30956963 2 40 Zn 0.48345780 0.42057329 0.30972734 2 41 Zn 0.48441912 0.91340246 0.30957744 2 42 Zn 0.65050191 0.16879491 0.30929229 2 43 Zn 0.65250683 0.66315369 0.30919174 2 44 Zn 0.31779241 0.17047752 0.30921623 2 45 Zn 0.31726649 0.66301184 0.30899579 2 46 Zn 0.98413791 0.17217483 0.30966548 2 47 Zn 0.98519990 0.67200549 0.30759990 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 0.15963327 0.58479358 0.36634276 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: 142 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = -0.0000 0.0000 -7.0458 D Electric field for dipole correction = 0.000000 -0.000000 0.001947 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117982.9111 -117982.8775 -117982.9623 0.0147 -5.0670 Dipole moment in unit cell = -0.0000 0.0000 -10.9494 D Electric field for dipole correction = 0.000000 -0.000000 0.003026 Ry/Bohr/e siesta: 2 -117983.6541 -117982.7943 -117982.8819 0.5736 -4.4434 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: 3 -117982.9131 -117982.8767 -117982.9355 0.0137 -5.0468 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: 4 -117982.9114 -117982.8774 -117982.9603 0.0139 -5.0543 Dipole moment in unit cell = -0.0000 0.0000 -7.1853 D Electric field for dipole correction = 0.000000 -0.000000 0.001986 Ry/Bohr/e siesta: 5 -117982.9114 -117982.8779 -117982.9622 0.0137 -5.0549 Dipole moment in unit cell = -0.0000 0.0000 -7.1532 D Electric field for dipole correction = 0.000000 -0.000000 0.001977 Ry/Bohr/e siesta: 6 -117982.9110 -117982.8813 -117982.9655 0.0124 -5.0608 Dipole moment in unit cell = -0.0000 0.0000 -7.1457 D Electric field for dipole correction = 0.000000 -0.000000 0.001975 Ry/Bohr/e siesta: 7 -117982.9108 -117982.8919 -117982.9766 0.0079 -5.0692 Dipole moment in unit cell = -0.0000 0.0000 -7.1541 D Electric field for dipole correction = 0.000000 -0.000000 0.001977 Ry/Bohr/e siesta: 8 -117982.9104 -117982.8955 -117982.9805 0.0063 -5.0693 Dipole moment in unit cell = -0.0000 0.0000 -7.1870 D Electric field for dipole correction = 0.000000 -0.000000 0.001987 Ry/Bohr/e siesta: 9 -117982.9104 -117982.9016 -117982.9868 0.0053 -5.0673 Dipole moment in unit cell = -0.0000 0.0000 -7.2007 D Electric field for dipole correction = 0.000000 -0.000000 0.001990 Ry/Bohr/e siesta: 10 -117982.9103 -117982.9055 -117982.9903 0.0020 -5.0652 Dipole moment in unit cell = -0.0000 0.0000 -7.2043 D Electric field for dipole correction = 0.000000 -0.000000 0.001991 Ry/Bohr/e siesta: 11 -117982.9102 -117982.9068 -117982.9916 0.0014 -5.0645 Dipole moment in unit cell = -0.0000 0.0000 -7.1969 D Electric field for dipole correction = 0.000000 -0.000000 0.001989 Ry/Bohr/e siesta: 12 -117982.9102 -117982.9081 -117982.9929 0.0009 -5.0642 Dipole moment in unit cell = -0.0000 0.0000 -7.1933 D Electric field for dipole correction = 0.000000 -0.000000 0.001988 Ry/Bohr/e siesta: 13 -117982.9103 -117982.9084 -117982.9933 0.0010 -5.0641 Dipole moment in unit cell = -0.0000 0.0000 -7.1783 D Electric field for dipole correction = 0.000000 -0.000000 0.001984 Ry/Bohr/e siesta: 14 -117982.9103 -117982.9096 -117982.9945 0.0006 -5.0643 Dipole moment in unit cell = -0.0000 0.0000 -7.1815 D Electric field for dipole correction = 0.000000 -0.000000 0.001985 Ry/Bohr/e siesta: 15 -117982.9103 -117982.9097 -117982.9946 0.0005 -5.0637 Dipole moment in unit cell = -0.0000 0.0000 -7.1775 D Electric field for dipole correction = 0.000000 -0.000000 0.001984 Ry/Bohr/e siesta: 16 -117982.9104 -117982.9100 -117982.9949 0.0003 -5.0639 Dipole moment in unit cell = -0.0000 0.0000 -7.1765 D Electric field for dipole correction = 0.000000 -0.000000 0.001984 Ry/Bohr/e siesta: E_KS(eV) = -117982.9101 siesta: Atomic forces (eV/Ang): 1 0.010492 -0.004016 0.002420 2 0.012028 0.002349 0.011023 3 -0.000654 -0.004279 0.003100 4 -0.036166 -0.008884 -0.000953 5 0.000839 0.007526 0.000722 6 -0.016582 0.003470 0.001834 7 0.025146 0.031599 0.020320 8 -0.009763 -0.002163 0.005771 9 0.002118 -0.002094 0.005511 10 -0.008524 -0.006518 0.004118 11 -0.003456 0.006544 0.009263 12 -0.008986 -0.032146 0.019821 13 0.009051 0.006319 0.010886 14 0.014601 -0.008308 0.000117 15 -0.016975 0.009152 -0.009668 16 -0.008162 -0.013211 -0.006619 17 -0.011117 0.021911 -0.006169 18 -0.003880 0.015102 0.013504 19 -0.005539 0.000620 -0.011429 20 0.014909 0.005896 -0.003870 21 -0.003077 0.010724 -0.004233 22 -0.027271 0.038186 0.035665 23 0.002086 0.002057 0.002442 24 0.044385 -0.061296 -0.012654 25 -0.003959 0.009049 0.003687 26 -0.001301 0.001227 -0.000627 27 -0.001515 0.006889 0.017604 28 -0.003796 -0.028517 -0.000136 29 0.002072 -0.008183 -0.002055 30 0.006338 0.006316 0.085472 31 0.005556 0.003496 -0.005170 32 0.003869 0.006689 -0.006642 33 -0.007391 0.006344 -0.011004 34 -0.007991 -0.010556 -0.003062 35 -0.002185 -0.003189 -0.006657 36 -0.019068 0.010007 0.009110 37 0.001300 -0.010241 -0.010016 38 0.002969 -0.004732 -0.012140 39 0.012518 0.003456 0.000489 40 -0.001999 -0.019430 0.002398 41 0.012246 0.001864 -0.009724 42 -0.000980 -0.004785 0.015722 43 0.000360 0.002508 -0.000984 44 -0.000551 -0.006493 -0.013069 45 -0.005299 0.005577 -0.000110 46 -0.005687 0.032190 0.037308 47 0.006713 -0.010728 0.005096 48 0.011961 -0.007680 -0.017087 49 -0.030655 -0.093697 -0.749479 50 0.008589 0.030825 0.291911 51 -0.010475 0.116713 0.422036 52 -0.023502 0.033110 0.236741 53 0.034693 0.062566 0.409797 54 0.016439 -0.031280 0.213582 55 0.058494 0.125521 0.565366 56 0.010277 -0.063825 0.521266 57 -0.017169 0.168378 0.638272 58 0.161383 -0.013972 0.082203 59 -0.038801 0.099713 0.495322 60 -0.120113 -0.166733 0.646925 61 -0.021947 0.013471 0.094340 62 -0.091286 0.090626 0.134130 63 -0.016123 0.007132 0.152885 64 0.059411 0.066303 0.020091 65 0.043882 0.018453 0.104141 66 0.048191 0.039806 -0.082833 67 0.053495 -0.118180 -0.084910 68 0.012096 0.053648 0.010602 69 0.036043 -0.118130 -0.146971 70 0.008937 0.094485 -0.062000 71 -0.112968 -0.123430 -0.229924 72 -0.019257 -0.011811 -0.006265 73 0.008349 0.010235 -0.051276 74 0.021239 -0.006392 0.003829 75 0.003514 0.008838 -0.057476 76 -0.004809 0.007898 -0.029887 77 -0.006955 0.008459 -0.057381 78 -0.008356 0.000346 -0.012018 79 -0.007483 0.021251 0.012421 80 -0.005928 -0.018170 0.005561 81 0.001368 0.024314 0.027960 82 -0.001110 -0.017224 0.010800 83 0.003832 0.016920 0.010457 84 0.007733 -0.008473 -0.008707 85 0.000556 0.020717 0.097337 86 0.002884 0.045558 0.073551 87 0.002192 0.029404 0.110819 88 0.004941 0.040237 0.089275 89 -0.004926 0.023599 0.108426 90 -0.010456 0.047069 0.105799 91 0.007539 -0.020271 -0.109257 92 0.002186 -0.010855 -0.101414 93 -0.006617 -0.023704 -0.116177 94 -0.006902 -0.015047 -0.101044 95 -0.001593 -0.019372 -0.106990 96 0.004359 -0.006767 -0.093830 97 -0.000943 0.024777 0.151621 98 -0.001064 0.019194 0.156439 99 -0.000312 0.026913 0.155740 100 -0.000178 0.019723 0.159385 101 0.001860 0.024203 0.151991 102 0.002770 0.017792 0.157235 103 0.003290 -0.016058 0.018829 104 0.003787 -0.018735 0.012343 105 -0.001085 -0.016595 0.013227 106 -0.001722 -0.019125 0.009112 107 -0.002098 -0.015075 0.017085 108 -0.001002 -0.018074 0.015631 109 0.000096 -0.172033 -0.166922 110 -0.000118 -0.168719 -0.170293 111 0.001485 -0.170508 -0.168027 112 0.001226 -0.167648 -0.171304 113 -0.002589 -0.170604 -0.168808 114 -0.001843 -0.167908 -0.172162 115 0.000138 0.067462 -0.204638 116 -0.001498 0.072255 -0.203512 117 -0.001999 0.066697 -0.201708 118 -0.001568 0.070618 -0.202808 119 0.001655 0.064837 -0.203761 120 0.001252 0.071443 -0.202242 121 -0.000160 0.067890 -0.342391 122 -0.000133 0.065982 -0.339239 123 0.000571 0.068994 -0.336333 124 0.000589 0.066756 -0.335736 125 -0.000469 0.067187 -0.349861 126 -0.000257 0.064781 -0.350372 127 -0.000057 -0.029997 -0.205504 128 0.000084 -0.030663 -0.207711 129 0.000116 -0.030761 -0.210416 130 -0.000018 -0.031046 -0.209947 131 -0.000060 -0.028859 -0.197156 132 -0.000136 -0.028925 -0.196133 133 0.025406 0.036756 0.002156 ---------------------------------------- Tot 0.059894 0.120808 -0.838863 ---------------------------------------- Max 0.749479 Res 0.113388 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.085472 constrained Stress-tensor-Voigt (kbar): -18.18 -17.20 -8.70 -0.13 -0.47 -0.09 (Free)E + p*V (eV/cell) -117934.3821 Target enthalpy (eV/cell) -117982.9950 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 1.849 -0.027 1.633 1.894 1.671 -0.077 -0.140 -0.079 0.007 0.006 0.004 0.006 0.006 2 6.737 1.846 -0.026 1.648 1.879 1.648 -0.078 -0.133 -0.076 0.006 0.006 0.003 0.006 0.007 3 6.759 1.849 -0.029 1.651 1.913 1.632 -0.071 -0.134 -0.080 0.007 0.005 0.004 0.005 0.007 4 6.768 1.809 -0.021 1.715 1.799 1.728 -0.096 -0.097 -0.095 0.007 0.006 0.004 0.003 0.005 5 6.736 1.851 -0.027 1.656 1.894 1.624 -0.077 -0.136 -0.075 0.006 0.006 0.003 0.006 0.006 6 6.762 1.845 -0.029 1.659 1.872 1.674 -0.082 -0.125 -0.078 0.007 0.005 0.004 0.005 0.006 7 6.783 1.876 -0.047 1.703 1.795 1.727 -0.096 -0.108 -0.099 0.007 0.006 0.005 0.006 0.008 8 6.752 1.852 -0.029 1.666 1.896 1.632 -0.081 -0.139 -0.074 0.007 0.006 0.004 0.006 0.006 9 6.765 1.790 -0.011 1.717 1.833 1.687 -0.088 -0.099 -0.087 0.003 0.004 0.003 0.005 0.008 10 6.744 1.846 -0.025 1.679 1.881 1.626 -0.079 -0.136 -0.075 0.006 0.006 0.004 0.006 0.007 11 6.737 1.850 -0.026 1.656 1.900 1.620 -0.076 -0.138 -0.077 0.006 0.006 0.003 0.006 0.007 12 6.787 1.795 -0.013 1.683 1.847 1.715 -0.079 -0.101 -0.086 0.007 0.005 0.004 0.005 0.004 25 6.803 1.860 -0.043 1.758 1.747 1.750 -0.101 -0.107 -0.097 0.007 0.008 0.006 0.008 0.006 26 6.797 1.861 -0.042 1.744 1.752 1.756 -0.099 -0.107 -0.101 0.006 0.007 0.005 0.008 0.007 27 6.798 1.872 -0.047 1.723 1.805 1.729 -0.104 -0.116 -0.096 0.009 0.006 0.007 0.006 0.006 28 6.807 1.858 -0.041 1.748 1.760 1.759 -0.098 -0.109 -0.103 0.006 0.008 0.005 0.008 0.007 29 6.806 1.858 -0.041 1.753 1.759 1.751 -0.101 -0.109 -0.098 0.007 0.008 0.006 0.008 0.006 30 6.801 1.857 -0.040 1.745 1.763 1.751 -0.099 -0.109 -0.101 0.006 0.008 0.005 0.008 0.007 31 6.794 1.860 -0.040 1.750 1.749 1.750 -0.100 -0.107 -0.099 0.006 0.008 0.005 0.007 0.006 32 6.801 1.857 -0.040 1.751 1.763 1.741 -0.100 -0.108 -0.097 0.007 0.007 0.006 0.008 0.006 33 6.792 1.860 -0.040 1.746 1.755 1.740 -0.097 -0.107 -0.098 0.006 0.007 0.005 0.007 0.006 34 6.776 1.821 -0.025 1.773 1.712 1.760 -0.102 -0.086 -0.106 0.006 0.004 0.007 0.005 0.006 35 6.792 1.860 -0.040 1.745 1.755 1.743 -0.097 -0.107 -0.098 0.006 0.007 0.005 0.007 0.006 36 6.814 1.859 -0.046 1.741 1.818 1.730 -0.107 -0.113 -0.102 0.007 0.006 0.006 0.006 0.008 49 6.839 1.857 -0.046 1.780 1.759 1.773 -0.109 -0.102 -0.109 0.007 0.008 0.006 0.008 0.007 50 6.819 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.820 1.855 -0.042 1.767 1.751 1.768 -0.104 -0.103 -0.105 0.007 0.008 0.006 0.008 0.007 52 6.820 1.855 -0.042 1.768 1.754 1.764 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.818 1.855 -0.042 1.765 1.754 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 54 6.820 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.812 1.856 -0.041 1.755 1.757 1.761 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.815 1.855 -0.041 1.757 1.763 1.759 -0.102 -0.109 -0.101 0.007 0.008 0.006 0.008 0.007 57 6.809 1.856 -0.041 1.757 1.754 1.759 -0.101 -0.107 -0.101 0.006 0.007 0.006 0.008 0.007 58 6.827 1.855 -0.043 1.769 1.758 1.770 -0.106 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.813 1.856 -0.041 1.757 1.758 1.760 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 60 6.813 1.855 -0.041 1.762 1.753 1.760 -0.103 -0.107 -0.102 0.007 0.008 0.006 0.008 0.007 73 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 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 1.765 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 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 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 1.748 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 1.748 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 1.768 -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 1.748 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 1.766 1.749 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 1.749 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 1.773 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 1.736 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 11.152 0.359 0.222 1.966 1.978 1.968 1.979 1.960 0.009 0.007 0.009 0.007 0.009 0.229 0.227 0.222 14 11.139 0.321 0.247 1.960 1.971 1.962 1.972 1.956 0.010 0.009 0.011 0.010 0.010 0.227 0.239 0.233 15 11.164 0.415 0.226 1.967 1.982 1.968 1.989 1.964 0.011 0.006 0.004 0.003 0.009 0.234 0.181 0.205 16 11.134 0.326 0.243 1.955 1.979 1.965 1.975 1.968 0.010 0.007 0.010 0.008 0.010 0.216 0.230 0.232 17 11.136 0.331 0.241 1.963 1.976 1.967 1.979 1.959 0.010 0.008 0.010 0.007 0.010 0.224 0.228 0.223 18 11.116 0.303 0.258 1.953 1.977 1.963 1.974 1.961 0.011 0.008 0.011 0.008 0.010 0.221 0.230 0.228 19 11.135 0.328 0.244 1.952 1.975 1.960 1.973 1.957 0.011 0.009 0.011 0.009 0.011 0.230 0.233 0.231 20 11.131 0.319 0.245 1.971 1.976 1.972 1.977 1.952 0.009 0.007 0.010 0.007 0.010 0.224 0.231 0.222 21 11.138 0.331 0.242 1.947 1.974 1.966 1.973 1.964 0.010 0.009 0.011 0.008 0.011 0.233 0.235 0.224 22 11.146 0.119 0.390 1.975 1.976 1.980 1.975 1.977 0.006 0.007 0.005 0.005 0.006 0.252 0.242 0.231 23 11.140 0.334 0.239 1.950 1.974 1.966 1.974 1.963 0.010 0.009 0.011 0.008 0.011 0.230 0.234 0.225 24 11.152 0.432 0.210 1.971 1.986 1.971 1.981 1.969 0.009 0.004 0.002 0.006 0.011 0.212 0.165 0.223 37 11.189 0.278 0.291 1.977 1.979 1.969 1.976 1.973 0.004 0.004 0.006 0.005 0.006 0.237 0.243 0.243 38 11.181 0.365 0.221 1.973 1.978 1.972 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.233 0.224 0.229 39 11.180 0.343 0.239 1.976 1.978 1.973 1.977 1.976 0.005 0.005 0.008 0.006 0.006 0.224 0.223 0.242 40 11.178 0.361 0.222 1.972 1.978 1.972 1.980 1.975 0.006 0.006 0.008 0.005 0.006 0.233 0.225 0.229 41 11.186 0.357 0.227 1.976 1.977 1.974 1.979 1.973 0.006 0.006 0.007 0.005 0.006 0.232 0.227 0.235 42 11.175 0.361 0.221 1.973 1.979 1.972 1.979 1.974 0.006 0.005 0.008 0.005 0.007 0.231 0.223 0.230 43 11.193 0.371 0.220 1.974 1.978 1.974 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.232 0.224 0.237 44 11.185 0.375 0.214 1.975 1.979 1.974 1.979 1.971 0.007 0.005 0.008 0.006 0.007 0.231 0.227 0.229 45 11.188 0.375 0.216 1.974 1.978 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.232 0.222 0.234 46 11.179 0.367 0.221 1.978 1.978 1.972 1.977 1.973 0.006 0.006 0.009 0.007 0.006 0.234 0.219 0.227 47 11.204 0.387 0.211 1.973 1.980 1.974 1.978 1.976 0.006 0.005 0.008 0.006 0.006 0.225 0.229 0.239 48 11.168 0.331 0.243 1.977 1.978 1.972 1.979 1.974 0.006 0.006 0.007 0.006 0.005 0.238 0.224 0.222 61 11.172 0.333 0.236 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.229 0.233 62 11.157 0.319 0.242 1.976 1.979 1.973 1.980 1.975 0.005 0.005 0.007 0.005 0.006 0.228 0.225 0.233 63 11.166 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 64 11.173 0.330 0.238 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.230 0.234 65 11.171 0.331 0.237 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 66 11.174 0.328 0.240 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.232 0.234 67 11.173 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.228 68 11.169 0.340 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.227 0.230 69 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 0.232 0.229 0.228 70 11.171 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 0.228 0.230 71 11.178 0.338 0.235 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.006 0.005 0.006 0.233 0.232 0.229 72 11.172 0.343 0.230 1.976 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.232 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 0.233 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 0.321 0.244 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 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 0.231 91 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 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 1.975 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 0.201 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 2.138 0.477 0.034 0.174 0.280 0.154 0.122 0.061 0.141 0.153 0.129 0.113 0.142 0.158 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1659 MB siesta: ============================== Begin CG move = 142 ============================== outcoor: Atomic coordinates (fractional): 0.48519225 0.42062900 0.37794511 1 1 O 0.48152303 0.91925284 0.37376402 1 2 O 0.98570664 0.15456733 0.38212606 1 3 O 0.99135911 0.64677684 0.37424081 1 4 O 0.65321632 0.16891154 0.37598373 1 5 O 0.64266407 0.67599277 0.38239416 1 6 O 0.82644688 0.42386285 0.38148887 1 7 O 0.82092091 0.91081342 0.37616670 1 8 O 0.14441807 0.43141897 0.37575207 1 9 O 0.15021903 0.91097187 0.37559029 1 10 O 0.31519417 0.17055671 0.37588250 1 11 O 0.30634780 0.66162804 0.37598595 1 12 O 0.65182626 0.33771691 0.36805441 2 13 Zn 0.65055779 0.83616798 0.36588776 2 14 Zn 0.99445928 0.31983405 0.38431178 2 15 Zn 0.98489739 0.82739226 0.36544508 2 16 Zn 0.31817253 0.33826004 0.36724752 2 17 Zn 0.31770409 0.82991508 0.36555034 2 18 Zn 0.48400158 0.08812193 0.36569592 2 19 Zn 0.48537213 0.58742776 0.36793375 2 20 Zn 0.15151864 0.07891921 0.36754826 2 21 Zn -0.06886635 0.49296031 0.34869815 2 22 Zn 0.81843207 0.07942024 0.36768982 2 23 Zn 0.80717993 0.59737210 0.39036890 2 24 Zn 0.64550315 0.33368629 0.32452465 1 25 O 0.65304740 0.83005537 0.32294703 1 26 O 0.97918244 0.34302613 0.32430693 1 27 O 0.98463893 0.83444931 0.32257056 1 28 O 0.31790338 0.33665653 0.32364744 1 29 O 0.31519766 0.82985920 0.32204415 1 30 O 0.48368629 0.08308238 0.32203620 1 31 O 0.48475806 0.58659206 0.32410155 1 32 O 0.14986268 0.08820754 0.32347485 1 33 O 0.14695897 0.58160140 0.32677571 1 34 O 0.81871647 0.08757416 0.32358823 1 35 O 0.82365748 0.57655802 0.31947501 1 36 O 0.80580624 0.40324760 0.30697801 2 37 Zn 0.81722331 0.92095424 0.30962959 2 38 Zn 0.15119018 0.41261300 0.30934518 2 39 Zn 0.15140752 0.92145868 0.30956779 2 40 Zn 0.48344775 0.42058310 0.30972574 2 41 Zn 0.48440843 0.91341417 0.30957949 2 42 Zn 0.65050388 0.16880660 0.30929031 2 43 Zn 0.65249452 0.66315051 0.30918833 2 44 Zn 0.31778749 0.17045797 0.30921759 2 45 Zn 0.31727162 0.66302822 0.30900172 2 46 Zn 0.98413992 0.17215333 0.30966169 2 47 Zn 0.98521265 0.67198396 0.30760105 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 0.15970494 0.58482566 0.36633642 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: 143 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = -0.0000 0.0000 -7.2168 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 -117982.9108 -117982.9181 -117983.0029 0.0035 -5.0638 Dipole moment in unit cell = -0.0000 0.0000 -6.4492 D Electric field for dipole correction = 0.000000 -0.000000 0.001783 Ry/Bohr/e siesta: 2 -117983.0385 -117982.9160 -117983.0002 0.0761 -5.1036 Dipole moment in unit cell = -0.0000 0.0000 -7.2039 D Electric field for dipole correction = 0.000000 -0.000000 0.001991 Ry/Bohr/e siesta: 3 -117982.9105 -117982.9180 -117983.0063 0.0017 -5.0649 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: 4 -117982.9104 -117982.9179 -117983.0024 0.0016 -5.0657 Dipole moment in unit cell = -0.0000 0.0000 -7.1931 D Electric field for dipole correction = 0.000000 -0.000000 0.001988 Ry/Bohr/e siesta: 5 -117982.9103 -117982.9163 -117983.0011 0.0011 -5.0645 Dipole moment in unit cell = -0.0000 0.0000 -7.1904 D Electric field for dipole correction = 0.000000 -0.000000 0.001987 Ry/Bohr/e siesta: 6 -117982.9103 -117982.9156 -117983.0005 0.0009 -5.0643 Dipole moment in unit cell = -0.0000 0.0000 -7.1886 D Electric field for dipole correction = 0.000000 -0.000000 0.001987 Ry/Bohr/e siesta: 7 -117982.9104 -117982.9136 -117982.9985 0.0008 -5.0638 Dipole moment in unit cell = -0.0000 0.0000 -7.1815 D Electric field for dipole correction = 0.000000 -0.000000 0.001985 Ry/Bohr/e siesta: 8 -117982.9105 -117982.9120 -117982.9968 0.0004 -5.0644 Dipole moment in unit cell = -0.0000 0.0000 -7.1825 D Electric field for dipole correction = 0.000000 -0.000000 0.001985 Ry/Bohr/e siesta: E_KS(eV) = -117982.9118 siesta: Atomic forces (eV/Ang): 1 0.009907 -0.004510 0.001786 2 0.016172 0.003432 0.009580 3 -0.000006 -0.000895 0.004485 4 -0.031115 -0.008491 0.001549 5 -0.000700 0.005977 0.000688 6 -0.005002 -0.001068 0.006488 7 0.021543 0.027834 0.020351 8 -0.005505 -0.000252 0.006044 9 0.003031 0.006002 0.004470 10 -0.008706 -0.000892 0.002633 11 -0.000065 0.008950 0.009857 12 0.008150 -0.024253 0.021922 13 0.007321 0.008221 0.010063 14 0.009352 -0.005659 -0.002391 15 -0.013751 -0.005850 -0.008661 16 -0.012847 -0.014702 -0.006315 17 -0.004130 0.018440 -0.008325 18 -0.005708 0.013857 0.014325 19 -0.002595 -0.000427 -0.011280 20 0.011952 0.000554 -0.008231 21 -0.005578 0.003585 -0.004751 22 -0.026165 0.039507 0.029210 23 -0.003290 -0.001572 0.001081 24 0.030745 -0.046501 0.028421 25 -0.007175 0.006736 0.003695 26 0.000650 0.001630 -0.001218 27 -0.001269 0.007184 0.018826 28 -0.004869 -0.023035 0.001370 29 0.000497 -0.007298 -0.001134 30 0.005433 0.006165 0.079527 31 0.006616 0.003977 -0.005355 32 0.006551 0.005236 -0.004599 33 -0.007704 0.007782 -0.010970 34 -0.007425 -0.008659 -0.004138 35 -0.000159 -0.003964 -0.008181 36 -0.014058 0.008930 0.007976 37 0.004841 -0.007770 -0.009989 38 0.002683 -0.003717 -0.008525 39 0.013708 0.004386 -0.000473 40 -0.002443 -0.014541 0.004782 41 0.013585 0.000254 -0.008901 42 -0.000667 -0.006115 0.014552 43 -0.000659 0.003439 0.000954 44 -0.001136 -0.005545 -0.010451 45 -0.005388 0.008671 -0.000879 46 -0.007166 0.028207 0.032717 47 0.006162 -0.008054 0.006828 48 0.008534 -0.011774 -0.017869 49 -0.030589 -0.093678 -0.750318 50 0.008624 0.030665 0.290950 51 -0.010437 0.116567 0.421932 52 -0.023475 0.032934 0.236740 53 0.034793 0.062683 0.409422 54 0.016367 -0.031162 0.214424 55 0.058559 0.125543 0.565369 56 0.010277 -0.063700 0.520846 57 -0.017205 0.168085 0.637867 58 0.161253 -0.013977 0.082683 59 -0.038834 0.099433 0.495446 60 -0.120093 -0.166307 0.647862 61 -0.021931 0.013540 0.093873 62 -0.091188 0.090643 0.133887 63 -0.016468 0.007206 0.152732 64 0.059125 0.066398 0.019975 65 0.044186 0.018604 0.103835 66 0.048357 0.039727 -0.082711 67 0.053388 -0.118236 -0.084920 68 0.012241 0.053297 0.010339 69 0.036270 -0.117929 -0.147020 70 0.009010 0.094080 -0.062251 71 -0.113183 -0.123250 -0.230296 72 -0.019491 -0.011893 -0.006558 73 0.008314 0.010221 -0.051128 74 0.021209 -0.006389 0.003894 75 0.003580 0.008820 -0.057351 76 -0.004773 0.007913 -0.029874 77 -0.006985 0.008388 -0.057289 78 -0.008365 0.000386 -0.012046 79 -0.007457 0.021217 0.012392 80 -0.005948 -0.018070 0.005609 81 0.001279 0.024298 0.028006 82 -0.001091 -0.017216 0.010965 83 0.003850 0.016882 0.010545 84 0.007756 -0.008478 -0.008551 85 0.000583 0.020753 0.097283 86 0.002911 0.045516 0.073511 87 0.002180 0.029451 0.110806 88 0.004912 0.040224 0.089281 89 -0.004944 0.023616 0.108349 90 -0.010453 0.047028 0.105752 91 0.007566 -0.020242 -0.109245 92 0.002222 -0.010852 -0.101492 93 -0.006603 -0.023689 -0.116216 94 -0.006902 -0.015049 -0.101125 95 -0.001635 -0.019373 -0.106993 96 0.004321 -0.006778 -0.093896 97 -0.000937 0.024750 0.151649 98 -0.001060 0.019192 0.156437 99 -0.000332 0.026882 0.155768 100 -0.000179 0.019711 0.159403 101 0.001858 0.024188 0.152017 102 0.002773 0.017787 0.157267 103 0.003278 -0.016043 0.018845 104 0.003789 -0.018732 0.012368 105 -0.001066 -0.016575 0.013241 106 -0.001705 -0.019098 0.009125 107 -0.002108 -0.015076 0.017081 108 -0.001003 -0.018055 0.015643 109 0.000088 -0.172017 -0.166896 110 -0.000123 -0.168709 -0.170263 111 0.001489 -0.170496 -0.168001 112 0.001227 -0.167637 -0.171269 113 -0.002583 -0.170585 -0.168784 114 -0.001837 -0.167898 -0.172135 115 0.000142 0.067460 -0.204614 116 -0.001491 0.072249 -0.203487 117 -0.001997 0.066693 -0.201691 118 -0.001568 0.070613 -0.202789 119 0.001652 0.064835 -0.203734 120 0.001250 0.071437 -0.202215 121 -0.000168 0.067861 -0.342506 122 -0.000131 0.065953 -0.339350 123 0.000563 0.068964 -0.336449 124 0.000587 0.066723 -0.335856 125 -0.000461 0.067157 -0.349983 126 -0.000258 0.064759 -0.350484 127 -0.000056 -0.029977 -0.205360 128 0.000085 -0.030644 -0.207569 129 0.000116 -0.030742 -0.210273 130 -0.000018 -0.031027 -0.209805 131 -0.000060 -0.028840 -0.197013 132 -0.000136 -0.028907 -0.195992 133 -0.000153 0.020570 0.000665 ---------------------------------------- Tot 0.056704 0.117991 -0.810168 ---------------------------------------- Max 0.750318 Res 0.113304 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.079527 constrained Stress-tensor-Voigt (kbar): -18.19 -17.20 -8.71 -0.14 -0.47 -0.08 (Free)E + p*V (eV/cell) -117934.3573 Target enthalpy (eV/cell) -117982.9966 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 1.849 -0.027 1.633 1.894 1.671 -0.077 -0.140 -0.079 0.007 0.006 0.004 0.006 0.006 2 6.737 1.846 -0.026 1.648 1.879 1.648 -0.078 -0.133 -0.076 0.006 0.006 0.003 0.006 0.007 3 6.759 1.849 -0.029 1.651 1.913 1.632 -0.071 -0.134 -0.080 0.007 0.005 0.004 0.005 0.007 4 6.768 1.809 -0.021 1.715 1.800 1.727 -0.096 -0.097 -0.095 0.007 0.006 0.004 0.003 0.005 5 6.736 1.851 -0.027 1.656 1.894 1.624 -0.077 -0.136 -0.075 0.006 0.006 0.003 0.006 0.006 6 6.762 1.845 -0.029 1.658 1.873 1.673 -0.082 -0.126 -0.078 0.007 0.005 0.004 0.005 0.006 7 6.783 1.876 -0.047 1.703 1.795 1.727 -0.096 -0.108 -0.099 0.007 0.006 0.005 0.006 0.008 8 6.752 1.852 -0.029 1.666 1.896 1.632 -0.081 -0.139 -0.074 0.007 0.006 0.004 0.006 0.006 9 6.765 1.790 -0.011 1.717 1.833 1.687 -0.088 -0.099 -0.087 0.003 0.004 0.003 0.005 0.008 10 6.744 1.846 -0.025 1.679 1.881 1.625 -0.079 -0.136 -0.075 0.006 0.006 0.004 0.006 0.007 11 6.737 1.850 -0.026 1.656 1.900 1.620 -0.076 -0.138 -0.077 0.006 0.006 0.003 0.006 0.007 12 6.787 1.795 -0.013 1.683 1.847 1.715 -0.079 -0.101 -0.086 0.007 0.005 0.004 0.005 0.004 25 6.803 1.860 -0.042 1.758 1.747 1.750 -0.101 -0.107 -0.097 0.007 0.008 0.006 0.008 0.006 26 6.797 1.861 -0.042 1.744 1.752 1.756 -0.099 -0.107 -0.101 0.006 0.007 0.005 0.008 0.007 27 6.798 1.871 -0.047 1.723 1.805 1.729 -0.104 -0.116 -0.096 0.009 0.006 0.007 0.006 0.006 28 6.807 1.858 -0.041 1.748 1.760 1.759 -0.098 -0.109 -0.103 0.006 0.008 0.005 0.008 0.007 29 6.806 1.858 -0.041 1.753 1.759 1.751 -0.101 -0.109 -0.098 0.007 0.008 0.006 0.008 0.006 30 6.801 1.857 -0.040 1.745 1.762 1.751 -0.099 -0.109 -0.101 0.006 0.008 0.005 0.008 0.007 31 6.794 1.860 -0.040 1.750 1.749 1.750 -0.100 -0.107 -0.099 0.006 0.008 0.005 0.007 0.006 32 6.801 1.857 -0.040 1.751 1.763 1.741 -0.100 -0.108 -0.097 0.007 0.007 0.006 0.008 0.006 33 6.792 1.860 -0.040 1.746 1.755 1.740 -0.097 -0.107 -0.098 0.006 0.007 0.005 0.007 0.006 34 6.776 1.821 -0.025 1.773 1.712 1.761 -0.102 -0.086 -0.106 0.006 0.004 0.007 0.005 0.006 35 6.792 1.860 -0.040 1.745 1.755 1.743 -0.097 -0.107 -0.098 0.006 0.007 0.005 0.007 0.006 36 6.814 1.859 -0.046 1.741 1.818 1.729 -0.107 -0.113 -0.102 0.007 0.006 0.006 0.006 0.008 49 6.839 1.857 -0.046 1.780 1.759 1.773 -0.109 -0.102 -0.109 0.007 0.008 0.006 0.008 0.007 50 6.819 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.820 1.855 -0.042 1.767 1.751 1.768 -0.104 -0.103 -0.105 0.007 0.008 0.006 0.008 0.007 52 6.820 1.855 -0.042 1.768 1.754 1.764 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.818 1.855 -0.042 1.765 1.754 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 54 6.820 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.812 1.856 -0.041 1.755 1.757 1.761 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.815 1.855 -0.041 1.757 1.763 1.759 -0.102 -0.109 -0.101 0.007 0.008 0.006 0.008 0.007 57 6.809 1.856 -0.041 1.757 1.754 1.759 -0.101 -0.107 -0.101 0.006 0.007 0.006 0.008 0.007 58 6.827 1.855 -0.043 1.769 1.758 1.770 -0.106 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.813 1.856 -0.041 1.757 1.758 1.760 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 60 6.813 1.855 -0.041 1.762 1.753 1.760 -0.103 -0.107 -0.102 0.007 0.008 0.006 0.008 0.007 73 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 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 1.765 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 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 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 -0.042 1.766 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 1.748 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 1.768 -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 1.748 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 1.766 1.749 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 1.749 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 1.773 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 1.736 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 11.152 0.359 0.222 1.966 1.978 1.968 1.979 1.960 0.009 0.007 0.009 0.007 0.009 0.229 0.227 0.222 14 11.139 0.321 0.248 1.960 1.971 1.962 1.972 1.956 0.010 0.009 0.011 0.010 0.010 0.227 0.239 0.233 15 11.163 0.415 0.226 1.967 1.982 1.968 1.989 1.964 0.011 0.006 0.004 0.003 0.010 0.234 0.181 0.205 16 11.134 0.326 0.243 1.955 1.979 1.965 1.975 1.968 0.010 0.007 0.010 0.008 0.010 0.216 0.230 0.232 17 11.136 0.332 0.241 1.963 1.976 1.967 1.979 1.959 0.010 0.008 0.010 0.007 0.010 0.224 0.228 0.223 18 11.116 0.303 0.258 1.953 1.977 1.963 1.974 1.961 0.011 0.008 0.011 0.008 0.010 0.221 0.230 0.228 19 11.135 0.328 0.244 1.952 1.975 1.960 1.973 1.957 0.011 0.009 0.011 0.009 0.011 0.230 0.233 0.231 20 11.131 0.319 0.245 1.971 1.976 1.972 1.977 1.952 0.009 0.007 0.010 0.007 0.010 0.224 0.231 0.222 21 11.138 0.331 0.242 1.947 1.974 1.966 1.973 1.964 0.010 0.009 0.011 0.008 0.011 0.233 0.235 0.224 22 11.146 0.118 0.391 1.975 1.976 1.980 1.975 1.977 0.006 0.007 0.005 0.005 0.006 0.252 0.242 0.231 23 11.140 0.334 0.239 1.950 1.974 1.966 1.974 1.963 0.010 0.009 0.011 0.008 0.011 0.230 0.234 0.225 24 11.152 0.432 0.211 1.971 1.986 1.971 1.981 1.969 0.009 0.003 0.002 0.006 0.011 0.212 0.165 0.223 37 11.189 0.278 0.291 1.977 1.979 1.969 1.976 1.973 0.004 0.004 0.006 0.005 0.006 0.237 0.243 0.243 38 11.181 0.365 0.221 1.973 1.978 1.972 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.233 0.224 0.229 39 11.180 0.343 0.239 1.976 1.978 1.973 1.977 1.976 0.005 0.005 0.008 0.006 0.006 0.224 0.223 0.242 40 11.178 0.361 0.222 1.972 1.978 1.972 1.980 1.975 0.006 0.006 0.008 0.005 0.006 0.233 0.225 0.229 41 11.186 0.357 0.227 1.976 1.977 1.974 1.979 1.973 0.006 0.006 0.007 0.005 0.006 0.232 0.227 0.235 42 11.175 0.361 0.221 1.973 1.979 1.972 1.979 1.974 0.006 0.005 0.008 0.005 0.007 0.231 0.223 0.230 43 11.193 0.371 0.220 1.974 1.978 1.974 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.232 0.224 0.237 44 11.185 0.375 0.214 1.975 1.979 1.974 1.979 1.971 0.007 0.005 0.008 0.006 0.007 0.231 0.227 0.229 45 11.188 0.375 0.216 1.974 1.978 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.232 0.222 0.234 46 11.179 0.366 0.222 1.978 1.978 1.972 1.977 1.973 0.006 0.006 0.009 0.007 0.006 0.234 0.219 0.227 47 11.204 0.387 0.211 1.973 1.980 1.974 1.978 1.976 0.006 0.005 0.008 0.006 0.006 0.225 0.229 0.239 48 11.168 0.331 0.243 1.977 1.978 1.972 1.979 1.974 0.006 0.006 0.007 0.006 0.005 0.238 0.224 0.222 61 11.172 0.333 0.236 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.229 0.233 62 11.157 0.319 0.242 1.976 1.979 1.973 1.980 1.975 0.005 0.005 0.007 0.005 0.006 0.228 0.225 0.233 63 11.166 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 64 11.173 0.330 0.238 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.230 0.234 65 11.171 0.331 0.237 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 66 11.174 0.328 0.240 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.232 0.234 67 11.173 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.228 68 11.169 0.340 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.227 0.230 69 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 0.232 0.229 0.228 70 11.171 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 0.228 0.230 71 11.178 0.338 0.235 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.006 0.005 0.006 0.233 0.232 0.229 72 11.172 0.343 0.230 1.976 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.232 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 0.233 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 0.321 0.244 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 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 0.231 91 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 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 1.975 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 0.201 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 2.138 0.477 0.034 0.174 0.280 0.154 0.122 0.061 0.141 0.153 0.129 0.113 0.142 0.158 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 53. Mean atomic displacement = 0.0028 * Maximum dynamic memory allocated = 1659 MB siesta: ============================== Begin CG move = 143 ============================== outcoor: Atomic coordinates (fractional): 0.48528397 0.42057543 0.37794698 1 1 O 0.48170516 0.91927826 0.37376874 1 2 O 0.98571089 0.15455693 0.38213923 1 3 O 0.99104327 0.64669225 0.37426411 1 4 O 0.65320058 0.16895879 0.37598433 1 5 O 0.64273156 0.67593096 0.38241196 1 6 O 0.82662048 0.42412437 0.38154901 1 7 O 0.82089705 0.91082523 0.37617866 1 8 O 0.14445285 0.43147723 0.37576866 1 9 O 0.15014191 0.91099411 0.37557451 1 10 O 0.31523370 0.17063282 0.37590279 1 11 O 0.30647870 0.66142223 0.37601763 1 12 O 0.65190087 0.33779679 0.36807467 2 13 Zn 0.65064629 0.83610773 0.36588593 2 14 Zn 0.99434390 0.31976158 0.38429579 2 15 Zn 0.98476374 0.82724914 0.36543942 2 16 Zn 0.31815352 0.33840121 0.36722836 2 17 Zn 0.31764758 0.83001444 0.36557178 2 18 Zn 0.48400095 0.08811130 0.36567328 2 19 Zn 0.48550891 0.58740116 0.36791386 2 20 Zn 0.15146409 0.07894168 0.36753676 2 21 Zn -0.06919473 0.49336734 0.34876241 2 22 Zn 0.81838538 0.07940029 0.36769196 2 23 Zn 0.80745817 0.59703031 0.39052756 2 24 Zn 0.64542013 0.33370915 0.32452953 1 25 O 0.65307954 0.83006404 0.32294842 1 26 O 0.97917686 0.34311781 0.32435275 1 27 O 0.98458186 0.83432436 0.32258364 1 28 O 0.31789177 0.33661831 0.32364816 1 29 O 0.31523722 0.82990003 0.32217392 1 30 O 0.48375044 0.08311184 0.32202389 1 31 O 0.48485545 0.58662157 0.32409842 1 32 O 0.14979165 0.08830161 0.32345425 1 33 O 0.14684395 0.58156528 0.32676937 1 34 O 0.81874004 0.08754388 0.32357174 1 35 O 0.82358344 0.57663393 0.31948055 1 36 O 0.80588274 0.40318896 0.30696128 2 37 Zn 0.81724317 0.92093398 0.30961959 2 38 Zn 0.15131658 0.41266643 0.30934423 2 39 Zn 0.15137897 0.92135671 0.30957911 2 40 Zn 0.48358832 0.42057367 0.30971058 2 41 Zn 0.48441465 0.91335023 0.30960493 2 42 Zn 0.65049532 0.16882111 0.30929446 2 43 Zn 0.65249821 0.66310872 0.30917233 2 44 Zn 0.31774220 0.17055211 0.30921431 2 45 Zn 0.31719767 0.66324053 0.30905737 2 46 Zn 0.98419597 0.17211246 0.30967921 2 47 Zn 0.98527857 0.67191259 0.30756550 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 0.15961935 0.58495685 0.36634513 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: 144 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = -0.0000 0.0000 -7.1669 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 -117982.9119 -117982.8887 -117982.9735 0.0113 -5.0656 Dipole moment in unit cell = -0.0000 0.0000 -7.1878 D Electric field for dipole correction = 0.000000 -0.000000 0.001987 Ry/Bohr/e siesta: 2 -117983.0188 -117982.9079 -117982.9927 0.7237 -5.0238 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: 3 -117982.9118 -117982.8895 -117982.9593 0.0057 -5.0653 Dipole moment in unit cell = -0.0000 0.0000 -7.1691 D Electric field for dipole correction = 0.000000 -0.000000 0.001982 Ry/Bohr/e siesta: 4 -117982.9117 -117982.8903 -117982.9751 0.0033 -5.0648 Dipole moment in unit cell = -0.0000 0.0000 -7.1826 D Electric field for dipole correction = 0.000000 -0.000000 0.001985 Ry/Bohr/e siesta: 5 -117982.9115 -117982.8925 -117982.9773 0.0035 -5.0631 Dipole moment in unit cell = -0.0000 0.0000 -7.1868 D Electric field for dipole correction = 0.000000 -0.000000 0.001986 Ry/Bohr/e siesta: 6 -117982.9113 -117982.8956 -117982.9803 0.0032 -5.0625 Dipole moment in unit cell = -0.0000 0.0000 -7.1831 D Electric field for dipole correction = 0.000000 -0.000000 0.001985 Ry/Bohr/e siesta: 7 -117982.9111 -117982.8988 -117982.9837 0.0026 -5.0629 Dipole moment in unit cell = -0.0000 0.0000 -7.1909 D Electric field for dipole correction = 0.000000 -0.000000 0.001988 Ry/Bohr/e siesta: 8 -117982.9114 -117982.9040 -117982.9890 0.0028 -5.0625 Dipole moment in unit cell = -0.0000 0.0000 -7.1905 D Electric field for dipole correction = 0.000000 -0.000000 0.001987 Ry/Bohr/e siesta: 9 -117982.9114 -117982.9059 -117982.9906 0.0013 -5.0626 Dipole moment in unit cell = -0.0000 0.0000 -7.1823 D Electric field for dipole correction = 0.000000 -0.000000 0.001985 Ry/Bohr/e siesta: 10 -117982.9114 -117982.9077 -117982.9925 0.0025 -5.0640 Dipole moment in unit cell = -0.0000 0.0000 -7.1793 D Electric field for dipole correction = 0.000000 -0.000000 0.001984 Ry/Bohr/e siesta: 11 -117982.9115 -117982.9094 -117982.9941 0.0006 -5.0645 Dipole moment in unit cell = -0.0000 0.0000 -7.1799 D Electric field for dipole correction = 0.000000 -0.000000 0.001985 Ry/Bohr/e siesta: 12 -117982.9114 -117982.9094 -117982.9942 0.0006 -5.0644 Dipole moment in unit cell = -0.0000 0.0000 -7.1815 D Electric field for dipole correction = 0.000000 -0.000000 0.001985 Ry/Bohr/e siesta: 13 -117982.9113 -117982.9106 -117982.9954 0.0007 -5.0637 Dipole moment in unit cell = -0.0000 0.0000 -7.1811 D Electric field for dipole correction = 0.000000 -0.000000 0.001985 Ry/Bohr/e siesta: 14 -117982.9113 -117982.9108 -117982.9956 0.0004 -5.0637 Dipole moment in unit cell = -0.0000 0.0000 -7.1813 D Electric field for dipole correction = 0.000000 -0.000000 0.001985 Ry/Bohr/e siesta: E_KS(eV) = -117982.9109 siesta: Atomic forces (eV/Ang): 1 0.002677 0.007303 0.002442 2 -0.000043 -0.003194 0.007743 3 -0.007887 -0.013268 0.000109 4 0.014018 0.001785 -0.010539 5 0.003737 0.007311 -0.002417 6 0.046242 -0.025277 0.014869 7 -0.001775 -0.023639 0.026296 8 0.002531 0.000889 0.005084 9 -0.009513 0.007504 0.003158 10 -0.021869 -0.006281 0.003531 11 -0.005876 0.003278 -0.002112 12 -0.008702 0.014118 0.007837 13 0.005242 -0.010212 0.003857 14 0.004206 -0.016913 0.002590 15 0.014058 0.038921 -0.009367 16 0.003409 0.007854 0.002907 17 -0.005731 -0.008154 0.000087 18 0.017742 -0.015896 0.038378 19 -0.005722 0.005387 0.003859 20 0.004169 -0.000479 0.003882 21 0.013582 0.008061 -0.001227 22 0.007092 0.004457 -0.046889 23 0.003753 0.003902 0.001123 24 -0.074624 0.065425 -0.020688 25 0.012731 0.007800 0.005844 26 -0.000147 -0.004572 -0.002051 27 0.000164 0.014681 0.009666 28 0.002230 -0.020817 -0.005097 29 0.015877 0.007224 -0.002783 30 -0.000788 0.014589 0.035447 31 -0.009486 0.000214 -0.003918 32 -0.013824 0.002466 -0.007808 33 0.009617 -0.018300 -0.002914 34 -0.002694 0.004904 0.006955 35 -0.004163 -0.002940 -0.000567 36 -0.007623 -0.002060 0.000063 37 0.009245 0.013073 0.026823 38 0.001618 -0.002788 -0.004653 39 -0.024241 -0.009546 0.008736 40 -0.000437 0.009680 0.007346 41 -0.011143 0.006543 -0.002445 42 -0.000928 0.004340 0.000466 43 0.006496 0.004707 -0.003065 44 0.001426 0.007658 -0.006007 45 0.003854 -0.013183 -0.002155 46 0.004599 -0.010777 0.016418 47 -0.011576 0.018446 -0.002257 48 -0.005226 -0.004699 0.001218 49 -0.030415 -0.091222 -0.758167 50 0.009783 0.029295 0.288013 51 -0.010824 0.117535 0.421955 52 -0.021740 0.029759 0.246308 53 0.035474 0.062467 0.406092 54 0.013503 -0.033780 0.225449 55 0.058592 0.126750 0.565122 56 0.011150 -0.064007 0.516860 57 -0.017463 0.168491 0.638545 58 0.161113 -0.014674 0.071748 59 -0.038740 0.100028 0.494318 60 -0.121268 -0.162337 0.663290 61 -0.021195 0.015235 0.094857 62 -0.092762 0.090608 0.131753 63 -0.016315 0.007261 0.154062 64 0.057086 0.067758 0.020822 65 0.043277 0.020459 0.104906 66 0.051895 0.039025 -0.083567 67 0.052777 -0.119033 -0.085965 68 0.013764 0.052407 0.007319 69 0.037621 -0.120626 -0.147038 70 0.008441 0.095821 -0.064341 71 -0.113500 -0.125280 -0.232014 72 -0.020405 -0.011247 -0.006642 73 0.008246 0.009959 -0.051340 74 0.021422 -0.006400 0.004918 75 0.003499 0.008722 -0.057397 76 -0.004673 0.007799 -0.029482 77 -0.006883 0.007977 -0.057243 78 -0.008713 0.000535 -0.011549 79 -0.007367 0.021477 0.012641 80 -0.006202 -0.017979 0.005419 81 0.001142 0.024770 0.028148 82 -0.000989 -0.017611 0.011861 83 0.003978 0.017267 0.011010 84 0.007852 -0.008720 -0.008292 85 0.000587 0.020653 0.097586 86 0.003073 0.045533 0.072872 87 0.002181 0.029321 0.110876 88 0.004984 0.040487 0.089366 89 -0.004942 0.023391 0.108442 90 -0.010679 0.047217 0.105487 91 0.007537 -0.020358 -0.109391 92 0.002562 -0.010697 -0.101665 93 -0.006513 -0.023971 -0.116569 94 -0.007076 -0.014811 -0.101244 95 -0.001706 -0.019400 -0.107234 96 0.004159 -0.006720 -0.093871 97 -0.000944 0.024819 0.151661 98 -0.001072 0.019142 0.156501 99 -0.000346 0.026931 0.155769 100 -0.000194 0.019713 0.159591 101 0.001874 0.024257 0.152033 102 0.002814 0.017759 0.157441 103 0.003283 -0.016008 0.018993 104 0.003813 -0.018786 0.012428 105 -0.001026 -0.016575 0.013336 106 -0.001682 -0.019141 0.009104 107 -0.002119 -0.015070 0.017178 108 -0.001066 -0.018112 0.015635 109 0.000083 -0.172051 -0.166851 110 -0.000164 -0.168707 -0.170280 111 0.001497 -0.170517 -0.167960 112 0.001275 -0.167647 -0.171302 113 -0.002585 -0.170582 -0.168739 114 -0.001847 -0.167893 -0.172212 115 0.000155 0.067410 -0.204604 116 -0.001478 0.072302 -0.203527 117 -0.002017 0.066646 -0.201696 118 -0.001599 0.070669 -0.202795 119 0.001652 0.064793 -0.203723 120 0.001260 0.071466 -0.202175 121 -0.000152 0.067887 -0.342434 122 -0.000131 0.065958 -0.339264 123 0.000568 0.068992 -0.336369 124 0.000599 0.066730 -0.335766 125 -0.000466 0.067179 -0.349911 126 -0.000276 0.064758 -0.350395 127 -0.000056 -0.029988 -0.205434 128 0.000086 -0.030655 -0.207643 129 0.000116 -0.030751 -0.210346 130 -0.000019 -0.031037 -0.209879 131 -0.000060 -0.028850 -0.197087 132 -0.000137 -0.028918 -0.196066 133 0.006089 -0.005098 0.005679 ---------------------------------------- Tot 0.037355 0.159687 -0.896297 ---------------------------------------- Max 0.758167 Res 0.113721 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.074624 constrained Stress-tensor-Voigt (kbar): -18.14 -17.16 -8.71 -0.13 -0.47 -0.07 (Free)E + p*V (eV/cell) -117934.4563 Target enthalpy (eV/cell) -117982.9957 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 1.849 -0.027 1.633 1.894 1.671 -0.077 -0.140 -0.078 0.007 0.006 0.004 0.006 0.006 2 6.736 1.847 -0.026 1.648 1.878 1.648 -0.078 -0.133 -0.076 0.006 0.006 0.003 0.006 0.007 3 6.759 1.849 -0.029 1.651 1.913 1.632 -0.071 -0.134 -0.080 0.007 0.005 0.004 0.005 0.007 4 6.768 1.809 -0.021 1.716 1.799 1.728 -0.096 -0.097 -0.095 0.007 0.006 0.004 0.003 0.005 5 6.736 1.851 -0.027 1.655 1.894 1.624 -0.077 -0.136 -0.075 0.006 0.006 0.003 0.006 0.006 6 6.761 1.846 -0.029 1.657 1.872 1.674 -0.082 -0.125 -0.078 0.007 0.005 0.004 0.005 0.006 7 6.784 1.876 -0.047 1.704 1.795 1.729 -0.096 -0.108 -0.099 0.007 0.006 0.005 0.006 0.008 8 6.752 1.852 -0.029 1.666 1.897 1.632 -0.081 -0.139 -0.074 0.007 0.006 0.004 0.006 0.006 9 6.765 1.789 -0.011 1.716 1.833 1.687 -0.088 -0.099 -0.087 0.003 0.004 0.003 0.005 0.008 10 6.744 1.846 -0.025 1.678 1.881 1.626 -0.079 -0.136 -0.075 0.006 0.006 0.004 0.006 0.007 11 6.736 1.850 -0.026 1.656 1.899 1.619 -0.076 -0.138 -0.077 0.006 0.006 0.003 0.006 0.007 12 6.787 1.795 -0.013 1.683 1.847 1.714 -0.079 -0.101 -0.085 0.007 0.005 0.004 0.005 0.004 25 6.803 1.860 -0.042 1.758 1.747 1.750 -0.101 -0.107 -0.097 0.007 0.008 0.006 0.008 0.006 26 6.797 1.861 -0.042 1.744 1.751 1.756 -0.099 -0.107 -0.101 0.006 0.007 0.005 0.008 0.007 27 6.797 1.872 -0.047 1.723 1.805 1.728 -0.104 -0.116 -0.096 0.009 0.006 0.007 0.006 0.006 28 6.807 1.858 -0.041 1.748 1.760 1.759 -0.098 -0.109 -0.103 0.006 0.008 0.005 0.008 0.007 29 6.806 1.858 -0.041 1.753 1.759 1.751 -0.101 -0.109 -0.098 0.007 0.008 0.006 0.008 0.006 30 6.801 1.857 -0.040 1.745 1.762 1.752 -0.099 -0.109 -0.101 0.006 0.008 0.005 0.008 0.007 31 6.795 1.860 -0.040 1.750 1.748 1.750 -0.100 -0.107 -0.099 0.006 0.008 0.005 0.007 0.006 32 6.801 1.857 -0.040 1.751 1.763 1.741 -0.100 -0.108 -0.097 0.007 0.007 0.006 0.008 0.006 33 6.792 1.860 -0.040 1.746 1.755 1.740 -0.097 -0.107 -0.098 0.006 0.007 0.005 0.007 0.006 34 6.776 1.821 -0.025 1.773 1.712 1.761 -0.102 -0.086 -0.106 0.006 0.004 0.007 0.005 0.006 35 6.792 1.860 -0.040 1.745 1.755 1.743 -0.097 -0.107 -0.098 0.006 0.007 0.005 0.007 0.006 36 6.814 1.859 -0.046 1.741 1.817 1.730 -0.107 -0.112 -0.102 0.007 0.006 0.006 0.006 0.008 49 6.839 1.857 -0.046 1.780 1.759 1.773 -0.109 -0.102 -0.109 0.007 0.008 0.006 0.008 0.007 50 6.819 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.820 1.855 -0.042 1.767 1.751 1.768 -0.104 -0.103 -0.105 0.007 0.008 0.006 0.008 0.007 52 6.820 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.818 1.855 -0.042 1.765 1.754 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 54 6.820 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.812 1.856 -0.041 1.755 1.757 1.761 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.815 1.855 -0.041 1.757 1.763 1.759 -0.102 -0.109 -0.101 0.007 0.008 0.006 0.008 0.007 57 6.809 1.856 -0.041 1.757 1.755 1.759 -0.101 -0.107 -0.101 0.006 0.007 0.006 0.008 0.007 58 6.827 1.855 -0.043 1.770 1.758 1.770 -0.106 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.813 1.856 -0.041 1.757 1.758 1.760 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 60 6.813 1.855 -0.041 1.761 1.753 1.760 -0.103 -0.107 -0.101 0.007 0.008 0.006 0.008 0.007 73 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 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 1.765 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 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 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 -0.042 1.766 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 1.748 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 1.768 -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 1.748 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 1.766 1.749 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 1.749 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 1.773 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 1.736 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 11.152 0.359 0.222 1.966 1.978 1.968 1.979 1.960 0.009 0.007 0.009 0.007 0.009 0.229 0.227 0.222 14 11.139 0.321 0.248 1.960 1.971 1.962 1.972 1.956 0.010 0.009 0.011 0.010 0.010 0.227 0.239 0.233 15 11.163 0.415 0.226 1.967 1.982 1.968 1.989 1.964 0.011 0.006 0.004 0.003 0.009 0.234 0.181 0.205 16 11.134 0.326 0.243 1.955 1.979 1.966 1.975 1.968 0.010 0.007 0.010 0.008 0.010 0.216 0.230 0.232 17 11.136 0.332 0.241 1.963 1.976 1.967 1.979 1.959 0.010 0.008 0.010 0.007 0.010 0.224 0.228 0.223 18 11.116 0.302 0.258 1.953 1.977 1.963 1.974 1.961 0.011 0.008 0.011 0.008 0.010 0.221 0.230 0.228 19 11.135 0.328 0.244 1.952 1.975 1.960 1.973 1.957 0.011 0.009 0.011 0.009 0.011 0.230 0.233 0.231 20 11.132 0.319 0.245 1.971 1.976 1.972 1.977 1.952 0.009 0.007 0.010 0.007 0.010 0.224 0.231 0.223 21 11.139 0.331 0.242 1.947 1.974 1.966 1.973 1.964 0.010 0.009 0.011 0.008 0.011 0.233 0.235 0.224 22 11.145 0.119 0.390 1.975 1.976 1.980 1.975 1.977 0.006 0.007 0.005 0.005 0.006 0.252 0.241 0.231 23 11.140 0.335 0.239 1.950 1.974 1.967 1.974 1.963 0.010 0.009 0.011 0.008 0.011 0.231 0.234 0.225 24 11.151 0.432 0.210 1.971 1.986 1.971 1.981 1.969 0.009 0.004 0.002 0.006 0.011 0.212 0.165 0.223 37 11.190 0.279 0.290 1.977 1.979 1.969 1.976 1.973 0.004 0.004 0.006 0.005 0.006 0.237 0.243 0.243 38 11.181 0.365 0.221 1.973 1.978 1.972 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.233 0.224 0.229 39 11.180 0.343 0.239 1.976 1.978 1.973 1.976 1.976 0.005 0.005 0.008 0.006 0.006 0.224 0.223 0.242 40 11.179 0.362 0.222 1.972 1.978 1.972 1.980 1.975 0.006 0.006 0.008 0.005 0.006 0.233 0.225 0.229 41 11.186 0.357 0.227 1.976 1.977 1.974 1.979 1.973 0.006 0.006 0.007 0.005 0.006 0.232 0.227 0.235 42 11.175 0.361 0.221 1.973 1.979 1.973 1.979 1.974 0.006 0.005 0.008 0.005 0.007 0.231 0.223 0.230 43 11.193 0.371 0.220 1.974 1.978 1.974 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.232 0.224 0.237 44 11.185 0.374 0.214 1.975 1.979 1.974 1.979 1.971 0.007 0.005 0.008 0.006 0.007 0.231 0.227 0.229 45 11.188 0.375 0.216 1.974 1.978 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.232 0.222 0.234 46 11.179 0.368 0.221 1.978 1.978 1.972 1.977 1.973 0.006 0.006 0.009 0.007 0.006 0.234 0.219 0.227 47 11.204 0.387 0.211 1.973 1.980 1.974 1.978 1.976 0.006 0.005 0.008 0.006 0.006 0.225 0.229 0.239 48 11.168 0.331 0.243 1.977 1.977 1.972 1.979 1.974 0.006 0.006 0.007 0.006 0.005 0.238 0.224 0.222 61 11.172 0.333 0.236 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.229 0.233 62 11.157 0.319 0.242 1.976 1.979 1.973 1.980 1.975 0.005 0.005 0.007 0.005 0.006 0.228 0.225 0.233 63 11.166 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 0.232 64 11.173 0.330 0.238 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.230 0.234 65 11.171 0.331 0.237 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 66 11.174 0.328 0.240 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.232 0.234 67 11.173 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.228 68 11.169 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 0.227 0.230 69 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 0.232 0.229 0.228 70 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 0.230 0.228 0.230 71 11.178 0.338 0.235 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.006 0.005 0.006 0.233 0.232 0.229 72 11.172 0.343 0.230 1.976 1.980 1.973 1.979 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 0.233 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 0.321 0.244 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 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 0.231 91 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 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 1.975 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 0.201 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 2.139 0.478 0.034 0.174 0.280 0.154 0.122 0.061 0.141 0.153 0.129 0.113 0.142 0.158 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1662 MB siesta: ============================== Begin CG move = 144 ============================== outcoor: Atomic coordinates (fractional): 0.48526482 0.42058661 0.37794659 1 1 O 0.48166714 0.91927295 0.37376776 1 2 O 0.98571000 0.15455910 0.38213648 1 3 O 0.99110921 0.64670991 0.37425924 1 4 O 0.65320387 0.16894892 0.37598421 1 5 O 0.64271747 0.67594387 0.38240824 1 6 O 0.82658423 0.42406977 0.38153646 1 7 O 0.82090203 0.91082277 0.37617617 1 8 O 0.14444559 0.43146507 0.37576520 1 9 O 0.15015801 0.91098947 0.37557780 1 10 O 0.31522545 0.17061693 0.37589855 1 11 O 0.30645137 0.66146519 0.37601101 1 12 O 0.65188529 0.33778011 0.36807044 2 13 Zn 0.65062781 0.83612031 0.36588631 2 14 Zn 0.99436799 0.31977671 0.38429913 2 15 Zn 0.98479164 0.82727902 0.36544060 2 16 Zn 0.31815749 0.33837173 0.36723236 2 17 Zn 0.31765938 0.82999370 0.36556731 2 18 Zn 0.48400108 0.08811352 0.36567801 2 19 Zn 0.48548036 0.58740672 0.36791802 2 20 Zn 0.15147548 0.07893699 0.36753916 2 21 Zn -0.06912617 0.49328237 0.34874900 2 22 Zn 0.81839513 0.07940445 0.36769151 2 23 Zn 0.80740008 0.59710167 0.39049443 2 24 Zn 0.64543746 0.33370437 0.32452851 1 25 O 0.65307283 0.83006223 0.32294813 1 26 O 0.97917802 0.34309867 0.32434319 1 27 O 0.98459378 0.83435045 0.32258091 1 28 O 0.31789419 0.33662629 0.32364801 1 29 O 0.31522896 0.82989150 0.32214683 1 30 O 0.48373705 0.08310569 0.32202646 1 31 O 0.48483512 0.58661541 0.32409907 1 32 O 0.14980648 0.08828198 0.32345855 1 33 O 0.14686796 0.58157282 0.32677070 1 34 O 0.81873512 0.08755020 0.32357519 1 35 O 0.82359890 0.57661809 0.31947939 1 36 O 0.80586677 0.40320120 0.30696477 2 37 Zn 0.81723902 0.92093821 0.30962168 2 38 Zn 0.15129019 0.41265527 0.30934443 2 39 Zn 0.15138493 0.92137799 0.30957674 2 40 Zn 0.48355897 0.42057564 0.30971375 2 41 Zn 0.48441336 0.91336357 0.30959962 2 42 Zn 0.65049711 0.16881808 0.30929360 2 43 Zn 0.65249744 0.66311745 0.30917567 2 44 Zn 0.31775165 0.17053245 0.30921499 2 45 Zn 0.31721311 0.66319621 0.30904575 2 46 Zn 0.98418427 0.17212099 0.30967555 2 47 Zn 0.98526481 0.67192749 0.30757293 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 0.15963722 0.58492946 0.36634331 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: 145 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Dipole moment in unit cell = -0.0000 0.0000 -7.1842 D Electric field for dipole correction = 0.000000 -0.000000 0.001986 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117982.9114 -117982.9159 -117983.0007 0.0027 -5.0635 Dipole moment in unit cell = -0.0000 0.0000 -7.1776 D Electric field for dipole correction = 0.000000 -0.000000 0.001984 Ry/Bohr/e siesta: 2 -117982.9138 -117982.9114 -117982.9962 0.0439 -5.0654 Dipole moment in unit cell = -0.0000 0.0000 -7.1835 D Electric field for dipole correction = 0.000000 -0.000000 0.001986 Ry/Bohr/e siesta: 3 -117982.9113 -117982.9156 -117983.0015 0.0007 -5.0637 Dipole moment in unit cell = -0.0000 0.0000 -7.1834 D Electric field for dipole correction = 0.000000 -0.000000 0.001985 Ry/Bohr/e siesta: 4 -117982.9114 -117982.9156 -117983.0004 0.0007 -5.0637 Dipole moment in unit cell = -0.0000 0.0000 -7.1813 D Electric field for dipole correction = 0.000000 -0.000000 0.001985 Ry/Bohr/e siesta: 5 -117982.9114 -117982.9150 -117982.9998 0.0008 -5.0641 Dipole moment in unit cell = -0.0000 0.0000 -7.1814 D Electric field for dipole correction = 0.000000 -0.000000 0.001985 Ry/Bohr/e siesta: 6 -117982.9114 -117982.9140 -117982.9988 0.0005 -5.0642 Dipole moment in unit cell = -0.0000 0.0000 -7.1796 D Electric field for dipole correction = 0.000000 -0.000000 0.001984 Ry/Bohr/e siesta: 7 -117982.9115 -117982.9133 -117982.9981 0.0003 -5.0643 Dipole moment in unit cell = -0.0000 0.0000 -7.1794 D Electric field for dipole correction = 0.000000 -0.000000 0.001984 Ry/Bohr/e siesta: E_KS(eV) = -117982.9127 siesta: Atomic forces (eV/Ang): 1 0.004531 0.004753 0.002171 2 0.003474 -0.001648 0.008819 3 -0.006432 -0.010765 0.000960 4 0.005258 0.000370 -0.009371 5 0.003519 0.007467 -0.002297 6 0.036758 -0.020493 0.013443 7 0.001761 -0.015666 0.024881 8 0.001319 0.001140 0.005646 9 -0.006854 0.006254 0.003467 10 -0.019346 -0.005756 0.003516 11 -0.005049 0.004053 0.000347 12 -0.005525 0.005382 0.011434 13 0.005701 -0.005391 0.005872 14 0.005341 -0.014895 0.001173 15 0.009096 0.030405 -0.010304 16 -0.000377 0.003971 0.000787 17 -0.006021 -0.002861 -0.002212 18 0.011305 -0.008902 0.033687 19 -0.005356 0.003096 0.000175 20 0.008605 -0.001679 -0.000045 21 0.010537 0.007052 -0.002374 22 0.000026 0.019896 -0.031044 23 0.002634 0.002631 0.001376 24 -0.054845 0.043660 -0.007578 25 0.009040 0.007851 0.006139 26 0.000097 -0.003252 -0.001882 27 -0.000678 0.014234 0.012213 28 0.001275 -0.021223 -0.003451 29 0.012830 0.004133 -0.001995 30 0.000238 0.012866 0.044313 31 -0.006553 0.000948 -0.004314 32 -0.009983 0.002893 -0.007416 33 0.006645 -0.013236 -0.004196 34 -0.004021 0.001533 0.004744 35 -0.003370 -0.002895 -0.001722 36 -0.009099 -0.000726 0.001125 37 0.009061 0.005969 0.018548 38 0.001704 -0.003187 -0.005661 39 -0.017905 -0.007528 0.006939 40 -0.000606 0.005155 0.007234 41 -0.005844 0.004960 -0.004083 42 0.000159 0.001847 0.002800 43 0.004904 0.004035 -0.002309 44 0.001120 0.004806 -0.006834 45 0.001970 -0.008792 -0.001812 46 0.001729 -0.001520 0.019715 47 -0.008224 0.013050 -0.000845 48 -0.001917 -0.006276 -0.003865 49 -0.030484 -0.091678 -0.756224 50 0.009687 0.029410 0.288704 51 -0.011093 0.117140 0.422101 52 -0.021740 0.029993 0.245348 53 0.035228 0.062415 0.406831 54 0.013606 -0.033570 0.224032 55 0.058730 0.126791 0.565211 56 0.011024 -0.063806 0.517761 57 -0.017668 0.168797 0.638478 58 0.161130 -0.014285 0.074095 59 -0.038650 0.099787 0.494554 60 -0.121087 -0.162862 0.661190 61 -0.021315 0.014877 0.094617 62 -0.092484 0.090540 0.132005 63 -0.016298 0.007196 0.153745 64 0.057315 0.067450 0.020509 65 0.043378 0.020082 0.104589 66 0.051429 0.039077 -0.083574 67 0.052882 -0.118852 -0.085841 68 0.013537 0.052607 0.007185 69 0.037404 -0.120138 -0.147160 70 0.008537 0.095604 -0.064187 71 -0.113450 -0.124904 -0.231818 72 -0.020269 -0.011251 -0.006787 73 0.008259 0.009994 -0.051272 74 0.021378 -0.006396 0.004782 75 0.003553 0.008773 -0.057394 76 -0.004599 0.007769 -0.029599 77 -0.006922 0.008088 -0.057274 78 -0.008747 0.000445 -0.011670 79 -0.007360 0.021392 0.012627 80 -0.006153 -0.017948 0.005365 81 0.001154 0.024688 0.028147 82 -0.001077 -0.017513 0.011716 83 0.003950 0.017202 0.010971 84 0.007898 -0.008667 -0.008325 85 0.000598 0.020661 0.097498 86 0.003072 0.045537 0.072933 87 0.002175 0.029337 0.110825 88 0.004963 0.040475 0.089417 89 -0.004947 0.023429 0.108371 90 -0.010657 0.047206 0.105496 91 0.007560 -0.020318 -0.109411 92 0.002526 -0.010742 -0.101648 93 -0.006526 -0.023910 -0.116556 94 -0.007051 -0.014859 -0.101281 95 -0.001706 -0.019377 -0.107242 96 0.004165 -0.006747 -0.093896 97 -0.000942 0.024814 0.151629 98 -0.001067 0.019143 0.156449 99 -0.000346 0.026916 0.155746 100 -0.000199 0.019701 0.159527 101 0.001877 0.024240 0.152019 102 0.002810 0.017759 0.157377 103 0.003280 -0.016027 0.018928 104 0.003808 -0.018775 0.012388 105 -0.001035 -0.016589 0.013278 106 -0.001681 -0.019129 0.009066 107 -0.002119 -0.015072 0.017123 108 -0.001062 -0.018095 0.015601 109 0.000081 -0.172026 -0.166885 110 -0.000160 -0.168685 -0.170290 111 0.001497 -0.170497 -0.167991 112 0.001269 -0.167625 -0.171302 113 -0.002588 -0.170562 -0.168771 114 -0.001846 -0.167878 -0.172209 115 0.000155 0.067413 -0.204623 116 -0.001479 0.072287 -0.203528 117 -0.002014 0.066650 -0.201714 118 -0.001597 0.070650 -0.202804 119 0.001651 0.064793 -0.203744 120 0.001257 0.071451 -0.202180 121 -0.000153 0.067879 -0.342431 122 -0.000128 0.065949 -0.339271 123 0.000566 0.068988 -0.336373 124 0.000601 0.066729 -0.335767 125 -0.000462 0.067172 -0.349912 126 -0.000274 0.064757 -0.350401 127 -0.000056 -0.029988 -0.205448 128 0.000086 -0.030657 -0.207657 129 0.000116 -0.030750 -0.210359 130 -0.000019 -0.031039 -0.209893 131 -0.000060 -0.028850 -0.197101 132 -0.000137 -0.028920 -0.196080 133 0.007073 0.002917 0.003515 ---------------------------------------- Tot 0.044194 0.155701 -0.880222 ---------------------------------------- Max 0.756224 Res 0.113544 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.054845 constrained Stress-tensor-Voigt (kbar): -18.15 -17.17 -8.71 -0.13 -0.47 -0.07 (Free)E + p*V (eV/cell) -117934.4332 Target enthalpy (eV/cell) -117982.9974 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 1.849 -0.027 1.633 1.894 1.671 -0.077 -0.140 -0.079 0.007 0.006 0.004 0.006 0.006 2 6.736 1.847 -0.026 1.648 1.879 1.648 -0.078 -0.133 -0.076 0.006 0.006 0.003 0.006 0.007 3 6.759 1.849 -0.029 1.651 1.913 1.632 -0.071 -0.134 -0.080 0.007 0.005 0.004 0.005 0.007 4 6.768 1.809 -0.021 1.715 1.799 1.728 -0.096 -0.097 -0.095 0.007 0.006 0.004 0.003 0.005 5 6.736 1.851 -0.027 1.655 1.894 1.624 -0.077 -0.136 -0.075 0.006 0.006 0.003 0.006 0.006 6 6.761 1.845 -0.029 1.657 1.872 1.674 -0.082 -0.125 -0.078 0.007 0.005 0.004 0.005 0.006 7 6.784 1.876 -0.047 1.704 1.795 1.729 -0.096 -0.108 -0.099 0.007 0.006 0.005 0.006 0.008 8 6.752 1.852 -0.029 1.666 1.897 1.632 -0.081 -0.139 -0.074 0.007 0.006 0.004 0.006 0.006 9 6.765 1.789 -0.011 1.716 1.833 1.687 -0.088 -0.099 -0.087 0.003 0.004 0.003 0.005 0.008 10 6.744 1.846 -0.025 1.678 1.881 1.626 -0.079 -0.136 -0.075 0.006 0.006 0.004 0.006 0.007 11 6.736 1.850 -0.026 1.656 1.899 1.620 -0.076 -0.138 -0.077 0.006 0.006 0.003 0.006 0.007 12 6.787 1.795 -0.013 1.683 1.847 1.715 -0.079 -0.101 -0.085 0.007 0.005 0.004 0.005 0.004 25 6.803 1.860 -0.042 1.758 1.747 1.750 -0.101 -0.107 -0.097 0.007 0.008 0.006 0.008 0.006 26 6.797 1.861 -0.042 1.744 1.751 1.756 -0.099 -0.107 -0.101 0.006 0.007 0.005 0.008 0.007 27 6.798 1.872 -0.047 1.723 1.805 1.728 -0.104 -0.116 -0.096 0.009 0.006 0.007 0.006 0.006 28 6.807 1.858 -0.041 1.748 1.760 1.759 -0.098 -0.109 -0.103 0.006 0.008 0.005 0.008 0.007 29 6.806 1.858 -0.041 1.753 1.759 1.751 -0.101 -0.109 -0.098 0.007 0.008 0.006 0.008 0.006 30 6.801 1.857 -0.040 1.745 1.762 1.752 -0.099 -0.109 -0.101 0.006 0.008 0.005 0.008 0.007 31 6.795 1.860 -0.040 1.750 1.748 1.750 -0.100 -0.107 -0.099 0.006 0.008 0.005 0.007 0.006 32 6.801 1.857 -0.040 1.751 1.763 1.741 -0.100 -0.108 -0.097 0.007 0.007 0.006 0.008 0.006 33 6.792 1.860 -0.040 1.746 1.755 1.740 -0.097 -0.107 -0.098 0.006 0.007 0.005 0.007 0.006 34 6.776 1.821 -0.025 1.773 1.712 1.761 -0.102 -0.086 -0.106 0.006 0.004 0.007 0.005 0.006 35 6.792 1.860 -0.040 1.745 1.755 1.743 -0.097 -0.107 -0.098 0.006 0.007 0.005 0.007 0.006 36 6.814 1.859 -0.046 1.741 1.817 1.729 -0.107 -0.113 -0.102 0.007 0.006 0.006 0.006 0.008 49 6.839 1.857 -0.046 1.780 1.759 1.773 -0.109 -0.102 -0.109 0.007 0.008 0.006 0.008 0.007 50 6.819 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.820 1.855 -0.042 1.767 1.751 1.768 -0.104 -0.103 -0.105 0.007 0.008 0.006 0.008 0.007 52 6.820 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.818 1.855 -0.042 1.765 1.754 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 54 6.820 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.812 1.856 -0.041 1.755 1.757 1.761 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.815 1.855 -0.041 1.757 1.763 1.759 -0.102 -0.109 -0.101 0.007 0.008 0.006 0.008 0.007 57 6.809 1.856 -0.041 1.757 1.754 1.759 -0.101 -0.107 -0.101 0.006 0.007 0.006 0.008 0.007 58 6.827 1.855 -0.043 1.770 1.758 1.770 -0.106 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.813 1.856 -0.041 1.757 1.758 1.760 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 60 6.813 1.855 -0.041 1.761 1.753 1.760 -0.103 -0.107 -0.101 0.007 0.008 0.006 0.008 0.007 73 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 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 1.765 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 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 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 -0.042 1.766 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 1.748 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 1.768 -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 1.748 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 1.766 1.749 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 1.749 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 1.773 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 1.736 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 11.152 0.359 0.222 1.966 1.978 1.968 1.979 1.960 0.009 0.007 0.009 0.007 0.009 0.229 0.227 0.222 14 11.139 0.321 0.248 1.960 1.971 1.962 1.972 1.956 0.010 0.009 0.011 0.010 0.010 0.227 0.239 0.233 15 11.164 0.415 0.226 1.967 1.982 1.968 1.989 1.964 0.011 0.006 0.004 0.003 0.009 0.234 0.181 0.205 16 11.134 0.326 0.243 1.955 1.979 1.965 1.975 1.968 0.010 0.007 0.010 0.008 0.010 0.216 0.230 0.232 17 11.136 0.332 0.241 1.963 1.976 1.967 1.979 1.959 0.010 0.008 0.010 0.007 0.010 0.224 0.228 0.223 18 11.116 0.302 0.258 1.953 1.977 1.963 1.974 1.961 0.011 0.008 0.011 0.008 0.010 0.221 0.230 0.228 19 11.135 0.328 0.244 1.952 1.975 1.960 1.973 1.957 0.011 0.009 0.011 0.009 0.011 0.230 0.233 0.231 20 11.132 0.319 0.245 1.971 1.976 1.972 1.977 1.952 0.009 0.007 0.010 0.007 0.010 0.224 0.231 0.223 21 11.139 0.331 0.242 1.947 1.974 1.966 1.973 1.964 0.010 0.009 0.011 0.008 0.011 0.233 0.235 0.224 22 11.145 0.119 0.391 1.975 1.976 1.980 1.975 1.977 0.006 0.007 0.005 0.005 0.006 0.252 0.242 0.231 23 11.140 0.335 0.239 1.950 1.974 1.966 1.974 1.963 0.010 0.009 0.011 0.008 0.011 0.230 0.234 0.225 24 11.151 0.432 0.210 1.971 1.986 1.971 1.981 1.969 0.009 0.004 0.002 0.006 0.011 0.212 0.165 0.223 37 11.190 0.278 0.290 1.977 1.979 1.969 1.976 1.973 0.004 0.004 0.006 0.005 0.006 0.237 0.243 0.243 38 11.181 0.365 0.221 1.973 1.978 1.972 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.233 0.224 0.229 39 11.180 0.343 0.239 1.976 1.978 1.973 1.976 1.976 0.005 0.005 0.008 0.006 0.006 0.224 0.223 0.242 40 11.179 0.362 0.222 1.972 1.978 1.972 1.980 1.975 0.006 0.006 0.008 0.005 0.006 0.233 0.225 0.229 41 11.186 0.357 0.227 1.976 1.977 1.974 1.979 1.973 0.006 0.006 0.007 0.005 0.006 0.232 0.227 0.235 42 11.175 0.361 0.221 1.973 1.979 1.973 1.979 1.974 0.006 0.005 0.008 0.005 0.007 0.231 0.223 0.230 43 11.193 0.371 0.220 1.974 1.978 1.974 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.232 0.224 0.237 44 11.185 0.374 0.214 1.975 1.979 1.974 1.979 1.971 0.007 0.005 0.008 0.006 0.007 0.231 0.227 0.229 45 11.188 0.375 0.216 1.974 1.978 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.232 0.222 0.234 46 11.179 0.367 0.221 1.978 1.978 1.972 1.977 1.973 0.006 0.006 0.009 0.007 0.006 0.234 0.219 0.227 47 11.204 0.387 0.211 1.973 1.980 1.974 1.978 1.976 0.006 0.005 0.008 0.006 0.006 0.225 0.229 0.239 48 11.168 0.331 0.243 1.977 1.977 1.972 1.979 1.974 0.006 0.006 0.007 0.006 0.005 0.238 0.224 0.222 61 11.172 0.333 0.236 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.229 0.233 62 11.157 0.319 0.242 1.976 1.979 1.973 1.980 1.975 0.005 0.005 0.007 0.005 0.006 0.228 0.225 0.233 63 11.166 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 64 11.173 0.330 0.238 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.230 0.234 65 11.171 0.331 0.237 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 66 11.174 0.328 0.240 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.232 0.234 67 11.173 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.228 68 11.169 0.340 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.227 0.230 69 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 0.232 0.229 0.228 70 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 0.230 0.228 0.230 71 11.178 0.338 0.235 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.006 0.005 0.006 0.233 0.232 0.229 72 11.172 0.343 0.230 1.976 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.232 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 0.233 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 0.321 0.244 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 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 0.231 91 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 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 1.975 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 0.201 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 2.139 0.477 0.034 0.174 0.280 0.154 0.122 0.061 0.141 0.153 0.129 0.113 0.142 0.158 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 54. Mean atomic displacement = 0.0022 * Maximum dynamic memory allocated = 1662 MB siesta: ============================== Begin CG move = 145 ============================== outcoor: Atomic coordinates (fractional): 0.48534546 0.42058880 0.37795075 1 1 O 0.48178701 0.91927575 0.37378318 1 2 O 0.98566534 0.15448577 0.38214473 1 3 O 0.99098354 0.64666832 0.37425756 1 4 O 0.65322133 0.16902057 0.37598114 1 5 O 0.64302037 0.67578245 0.38243726 1 6 O 0.82668719 0.42410668 0.38160429 1 7 O 0.82089925 0.91083609 0.37619068 1 8 O 0.14441370 0.43153479 0.37577891 1 9 O 0.14997699 0.91096469 0.37557478 1 10 O 0.31520917 0.17068202 0.37590959 1 11 O 0.30647907 0.66139230 0.37604428 1 12 O 0.65196557 0.33778757 0.36808960 2 13 Zn 0.65071268 0.83599503 0.36588709 2 14 Zn 0.99437437 0.31993097 0.38427566 2 15 Zn 0.98471951 0.82722977 0.36543881 2 16 Zn 0.31810375 0.33842697 0.36721916 2 17 Zn 0.31771241 0.82998911 0.36562800 2 18 Zn 0.48396173 0.08812753 0.36566651 2 19 Zn 0.48561408 0.58738231 0.36790763 2 20 Zn 0.15152394 0.07899316 0.36752970 2 21 Zn -0.06929647 0.49361925 0.34873668 2 22 Zn 0.81839009 0.07941069 0.36769464 2 23 Zn 0.80714488 0.59719974 0.39056566 2 24 Zn 0.64546023 0.33376579 0.32454008 1 25 O 0.65309023 0.83004621 0.32294608 1 26 O 0.97917019 0.34323609 0.32438495 1 27 O 0.98457344 0.83415164 0.32258263 1 28 O 0.31798166 0.33663253 0.32364545 1 29 O 0.31525124 0.82999389 0.32227940 1 30 O 0.48372261 0.08312697 0.32201373 1 31 O 0.48481293 0.58664899 0.32408653 1 32 O 0.14981802 0.08824729 0.32344168 1 33 O 0.14677894 0.58156374 0.32677439 1 34 O 0.81872280 0.08751621 0.32356409 1 35 O 0.82349415 0.57665292 0.31948392 1 36 O 0.80597251 0.40320843 0.30698338 2 37 Zn 0.81726175 0.92090757 0.30960816 2 38 Zn 0.15122535 0.41263550 0.30935414 2 39 Zn 0.15136569 0.92135758 0.30959326 2 40 Zn 0.48358937 0.42060205 0.30969987 2 41 Zn 0.48441774 0.91334203 0.30961694 2 42 Zn 0.65052839 0.16885108 0.30929235 2 43 Zn 0.65250751 0.66312608 0.30915731 2 44 Zn 0.31774249 0.17052584 0.30921062 2 45 Zn 0.31718732 0.66329685 0.30910365 2 46 Zn 0.98415344 0.17218213 0.30968340 2 47 Zn 0.98528507 0.67185082 0.30754879 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 0.15964433 0.58501599 0.36635301 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: 146 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = -0.0000 0.0000 -7.2071 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 -117982.9120 -117982.8957 -117982.9805 0.0094 -5.0666 Dipole moment in unit cell = -0.0000 0.0000 -6.6569 D Electric field for dipole correction = 0.000000 -0.000000 0.001840 Ry/Bohr/e siesta: 2 -117982.9881 -117982.9143 -117982.9990 0.0817 -5.0808 Dipole moment in unit cell = -0.0000 0.0000 -7.1930 D Electric field for dipole correction = 0.000000 -0.000000 0.001988 Ry/Bohr/e siesta: 3 -117982.9117 -117982.8965 -117982.9888 0.0090 -5.0672 Dipole moment in unit cell = -0.0000 0.0000 -7.1898 D Electric field for dipole correction = 0.000000 -0.000000 0.001987 Ry/Bohr/e siesta: 4 -117982.9117 -117982.8970 -117982.9820 0.0088 -5.0671 Dipole moment in unit cell = -0.0000 0.0000 -7.2040 D Electric field for dipole correction = 0.000000 -0.000000 0.001991 Ry/Bohr/e siesta: 5 -117982.9116 -117982.9003 -117982.9854 0.0067 -5.0631 Dipole moment in unit cell = -0.0000 0.0000 -7.1985 D Electric field for dipole correction = 0.000000 -0.000000 0.001990 Ry/Bohr/e siesta: 6 -117982.9116 -117982.9034 -117982.9883 0.0048 -5.0621 Dipole moment in unit cell = -0.0000 0.0000 -7.1963 D Electric field for dipole correction = 0.000000 -0.000000 0.001989 Ry/Bohr/e siesta: 7 -117982.9117 -117982.9040 -117982.9888 0.0045 -5.0625 Dipole moment in unit cell = -0.0000 0.0000 -7.1834 D Electric field for dipole correction = 0.000000 -0.000000 0.001986 Ry/Bohr/e siesta: 8 -117982.9118 -117982.9081 -117982.9929 0.0022 -5.0641 Dipole moment in unit cell = -0.0000 0.0000 -7.1823 D Electric field for dipole correction = 0.000000 -0.000000 0.001985 Ry/Bohr/e siesta: 9 -117982.9118 -117982.9091 -117982.9940 0.0015 -5.0644 Dipole moment in unit cell = -0.0000 0.0000 -7.1825 D Electric field for dipole correction = 0.000000 -0.000000 0.001985 Ry/Bohr/e siesta: 10 -117982.9118 -117982.9095 -117982.9944 0.0012 -5.0644 Dipole moment in unit cell = -0.0000 0.0000 -7.1847 D Electric field for dipole correction = 0.000000 -0.000000 0.001986 Ry/Bohr/e siesta: 11 -117982.9117 -117982.9110 -117982.9958 0.0005 -5.0648 Dipole moment in unit cell = -0.0000 0.0000 -7.1912 D Electric field for dipole correction = 0.000000 -0.000000 0.001988 Ry/Bohr/e siesta: 12 -117982.9117 -117982.9111 -117982.9961 0.0003 -5.0643 Dipole moment in unit cell = -0.0000 0.0000 -7.1883 D Electric field for dipole correction = 0.000000 -0.000000 0.001987 Ry/Bohr/e siesta: E_KS(eV) = -117982.9112 siesta: Atomic forces (eV/Ang): 1 -0.006845 0.002768 -0.000850 2 0.005386 -0.002061 0.006196 3 0.003863 0.025137 -0.001436 4 0.008007 0.001019 -0.006753 5 -0.000434 -0.007622 -0.003479 6 -0.044570 0.020154 -0.013193 7 -0.009670 0.001662 0.007306 8 -0.001292 0.000218 0.001871 9 0.009666 0.010930 -0.002563 10 0.001442 0.004759 0.002968 11 -0.001784 0.000688 -0.003274 12 0.009110 0.014129 0.005298 13 0.005802 0.003208 0.004005 14 -0.006426 -0.006863 0.004390 15 0.003293 -0.043112 0.000198 16 -0.000744 0.002088 0.000814 17 0.004451 -0.004767 0.010290 18 -0.000684 -0.004777 0.030948 19 0.001924 0.000665 0.008702 20 -0.012402 0.005743 0.007595 21 -0.002360 -0.007650 0.005822 22 0.010187 -0.013905 0.020344 23 -0.000167 0.000178 0.000205 24 0.045677 -0.025198 -0.028261 25 0.011185 0.007113 0.001940 26 0.000192 -0.004388 0.000713 27 0.002089 0.003340 0.007345 28 0.001370 -0.005138 -0.007563 29 -0.000215 0.006943 -0.005665 30 0.000027 0.003840 0.003394 31 -0.002307 0.000489 -0.000346 32 -0.003629 0.001695 0.000752 33 0.000510 -0.004729 -0.000094 34 0.001829 0.003640 0.008047 35 -0.000421 -0.001093 0.000961 36 -0.010851 0.006543 -0.013399 37 -0.014404 0.005802 -0.002533 38 0.002994 -0.000632 0.005108 39 0.004663 -0.004735 0.003034 40 0.001844 -0.003360 0.003168 41 -0.005847 0.001820 0.001415 42 -0.005863 0.002926 -0.002445 43 0.000409 0.005367 -0.000524 44 -0.005212 0.006444 -0.002274 45 0.002977 -0.005682 -0.002368 46 -0.005210 -0.002841 -0.001290 47 -0.003909 0.005145 -0.001021 48 -0.007460 -0.002710 0.005731 49 -0.030555 -0.091999 -0.745562 50 0.010039 0.028581 0.285204 51 -0.011799 0.116686 0.426400 52 -0.021020 0.028455 0.252838 53 0.035929 0.062537 0.403347 54 0.012724 -0.034979 0.231536 55 0.058706 0.126852 0.564820 56 0.011899 -0.063815 0.514371 57 -0.017648 0.169642 0.641140 58 0.159923 -0.015686 0.066540 59 -0.038887 0.100265 0.492966 60 -0.121503 -0.160072 0.674912 61 -0.021418 0.015872 0.094614 62 -0.093211 0.088932 0.130401 63 -0.016529 0.007581 0.154479 64 0.055182 0.068477 0.021228 65 0.043704 0.020498 0.105502 66 0.054261 0.039141 -0.083032 67 0.052455 -0.119162 -0.085710 68 0.013614 0.051053 0.006320 69 0.037115 -0.120131 -0.148251 70 0.009325 0.096330 -0.064843 71 -0.112411 -0.124940 -0.231217 72 -0.021139 -0.010951 -0.007411 73 0.008317 0.009820 -0.050960 74 0.021405 -0.006141 0.005254 75 0.003595 0.008633 -0.057163 76 -0.004514 0.007777 -0.029347 77 -0.007073 0.007938 -0.056921 78 -0.008931 0.000510 -0.011440 79 -0.007367 0.021511 0.012799 80 -0.006188 -0.017728 0.005123 81 0.001171 0.024711 0.028032 82 -0.001101 -0.017659 0.012389 83 0.003974 0.017280 0.011068 84 0.007959 -0.008685 -0.007816 85 0.000614 0.020778 0.097455 86 0.003164 0.045421 0.072594 87 0.002194 0.029339 0.110846 88 0.004978 0.040574 0.089619 89 -0.004979 0.023459 0.108380 90 -0.010761 0.047122 0.105282 91 0.007483 -0.020391 -0.109439 92 0.002777 -0.010706 -0.101758 93 -0.006467 -0.024097 -0.116572 94 -0.007104 -0.014746 -0.101445 95 -0.001694 -0.019429 -0.107308 96 0.003969 -0.006737 -0.093958 97 -0.000971 0.024812 0.151702 98 -0.001081 0.019142 0.156494 99 -0.000357 0.026912 0.155781 100 -0.000213 0.019746 0.159667 101 0.001886 0.024251 0.152075 102 0.002821 0.017795 0.157510 103 0.003263 -0.015992 0.019009 104 0.003820 -0.018827 0.012512 105 -0.001023 -0.016582 0.013331 106 -0.001655 -0.019154 0.009109 107 -0.002125 -0.015068 0.017177 108 -0.001096 -0.018128 0.015660 109 0.000080 -0.172027 -0.166870 110 -0.000186 -0.168703 -0.170287 111 0.001493 -0.170494 -0.167980 112 0.001295 -0.167650 -0.171317 113 -0.002577 -0.170540 -0.168757 114 -0.001848 -0.167908 -0.172239 115 0.000162 0.067395 -0.204605 116 -0.001459 0.072287 -0.203564 117 -0.002021 0.066633 -0.201700 118 -0.001619 0.070659 -0.202827 119 0.001647 0.064786 -0.203732 120 0.001257 0.071447 -0.202170 121 -0.000153 0.067924 -0.342195 122 -0.000123 0.065995 -0.339032 123 0.000565 0.069031 -0.336138 124 0.000597 0.066777 -0.335524 125 -0.000465 0.067225 -0.349676 126 -0.000271 0.064806 -0.350160 127 -0.000055 -0.030026 -0.205710 128 0.000087 -0.030694 -0.207919 129 0.000115 -0.030787 -0.210622 130 -0.000019 -0.031075 -0.210155 131 -0.000059 -0.028888 -0.197363 132 -0.000137 -0.028956 -0.196342 133 -0.012681 -0.015092 0.006895 ---------------------------------------- Tot 0.027261 0.071942 -0.915426 ---------------------------------------- Max 0.745562 Res 0.113531 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.045677 constrained Stress-tensor-Voigt (kbar): -18.16 -17.13 -8.70 -0.12 -0.46 -0.10 (Free)E + p*V (eV/cell) -117934.4908 Target enthalpy (eV/cell) -117982.9961 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 1.849 -0.027 1.633 1.893 1.671 -0.077 -0.140 -0.079 0.007 0.006 0.004 0.006 0.006 2 6.736 1.847 -0.026 1.648 1.878 1.648 -0.078 -0.133 -0.076 0.006 0.006 0.003 0.006 0.007 3 6.758 1.849 -0.029 1.651 1.913 1.631 -0.071 -0.134 -0.080 0.007 0.005 0.004 0.005 0.007 4 6.768 1.809 -0.021 1.715 1.799 1.728 -0.096 -0.097 -0.095 0.007 0.006 0.004 0.003 0.005 5 6.736 1.851 -0.027 1.655 1.894 1.624 -0.077 -0.136 -0.075 0.006 0.006 0.003 0.006 0.006 6 6.762 1.845 -0.029 1.659 1.871 1.674 -0.082 -0.125 -0.078 0.007 0.005 0.004 0.005 0.006 7 6.784 1.876 -0.047 1.703 1.795 1.728 -0.096 -0.108 -0.099 0.007 0.006 0.005 0.006 0.008 8 6.752 1.852 -0.029 1.666 1.897 1.632 -0.081 -0.139 -0.074 0.007 0.006 0.004 0.006 0.006 9 6.765 1.789 -0.011 1.716 1.834 1.687 -0.088 -0.099 -0.087 0.003 0.004 0.003 0.005 0.008 10 6.744 1.846 -0.025 1.678 1.880 1.626 -0.079 -0.136 -0.075 0.006 0.006 0.004 0.006 0.007 11 6.736 1.850 -0.026 1.656 1.899 1.619 -0.076 -0.138 -0.077 0.006 0.006 0.003 0.006 0.007 12 6.787 1.795 -0.013 1.683 1.847 1.715 -0.079 -0.101 -0.086 0.007 0.005 0.004 0.005 0.004 25 6.803 1.860 -0.042 1.758 1.747 1.750 -0.101 -0.107 -0.097 0.007 0.008 0.006 0.008 0.006 26 6.797 1.861 -0.042 1.744 1.751 1.756 -0.099 -0.107 -0.101 0.006 0.007 0.005 0.008 0.007 27 6.797 1.872 -0.047 1.723 1.805 1.728 -0.104 -0.116 -0.096 0.009 0.006 0.007 0.006 0.006 28 6.807 1.858 -0.041 1.748 1.760 1.759 -0.098 -0.109 -0.103 0.006 0.008 0.005 0.008 0.007 29 6.806 1.858 -0.041 1.753 1.759 1.751 -0.101 -0.109 -0.098 0.007 0.008 0.006 0.008 0.006 30 6.801 1.857 -0.040 1.746 1.761 1.752 -0.099 -0.108 -0.101 0.006 0.008 0.005 0.008 0.007 31 6.795 1.860 -0.040 1.750 1.748 1.750 -0.100 -0.107 -0.099 0.006 0.008 0.005 0.007 0.006 32 6.801 1.857 -0.040 1.751 1.763 1.741 -0.100 -0.108 -0.097 0.007 0.007 0.006 0.008 0.006 33 6.792 1.860 -0.041 1.746 1.755 1.740 -0.097 -0.107 -0.098 0.006 0.007 0.005 0.007 0.006 34 6.776 1.821 -0.025 1.773 1.712 1.761 -0.102 -0.086 -0.106 0.006 0.004 0.007 0.005 0.006 35 6.792 1.860 -0.040 1.745 1.755 1.743 -0.097 -0.107 -0.098 0.006 0.007 0.005 0.007 0.006 36 6.814 1.859 -0.046 1.742 1.817 1.730 -0.107 -0.112 -0.102 0.007 0.006 0.006 0.006 0.008 49 6.839 1.857 -0.046 1.780 1.759 1.773 -0.109 -0.102 -0.109 0.007 0.008 0.006 0.008 0.007 50 6.819 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.820 1.855 -0.042 1.767 1.751 1.768 -0.104 -0.103 -0.105 0.007 0.008 0.006 0.008 0.007 52 6.819 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.818 1.855 -0.042 1.765 1.754 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 54 6.819 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.812 1.856 -0.041 1.755 1.757 1.761 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.815 1.855 -0.041 1.757 1.763 1.759 -0.102 -0.109 -0.101 0.007 0.008 0.006 0.008 0.007 57 6.809 1.856 -0.041 1.757 1.754 1.759 -0.101 -0.107 -0.101 0.006 0.007 0.006 0.008 0.007 58 6.827 1.856 -0.043 1.770 1.758 1.770 -0.106 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.813 1.856 -0.041 1.757 1.758 1.760 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 60 6.812 1.855 -0.041 1.761 1.753 1.760 -0.102 -0.107 -0.101 0.007 0.008 0.006 0.008 0.007 73 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 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 1.765 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 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 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 1.748 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 1.748 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 1.768 -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 1.748 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 1.766 1.749 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 1.749 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 1.773 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 1.736 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 11.152 0.360 0.222 1.966 1.978 1.968 1.979 1.960 0.009 0.007 0.009 0.007 0.009 0.229 0.227 0.222 14 11.139 0.321 0.247 1.960 1.971 1.962 1.972 1.957 0.010 0.009 0.011 0.010 0.010 0.227 0.239 0.233 15 11.163 0.415 0.226 1.967 1.982 1.968 1.989 1.964 0.011 0.006 0.004 0.003 0.010 0.234 0.181 0.205 16 11.134 0.326 0.243 1.955 1.979 1.965 1.975 1.968 0.010 0.007 0.010 0.008 0.010 0.216 0.230 0.232 17 11.136 0.332 0.240 1.963 1.976 1.967 1.979 1.959 0.010 0.008 0.010 0.007 0.010 0.224 0.228 0.223 18 11.116 0.302 0.257 1.953 1.977 1.963 1.974 1.961 0.011 0.008 0.011 0.008 0.010 0.221 0.230 0.228 19 11.135 0.328 0.244 1.952 1.975 1.960 1.973 1.957 0.011 0.009 0.011 0.009 0.011 0.230 0.233 0.231 20 11.132 0.319 0.245 1.971 1.976 1.972 1.977 1.952 0.009 0.007 0.010 0.007 0.010 0.224 0.231 0.222 21 11.139 0.332 0.242 1.947 1.974 1.966 1.973 1.964 0.010 0.009 0.011 0.008 0.011 0.233 0.235 0.224 22 11.145 0.120 0.390 1.975 1.976 1.980 1.975 1.977 0.006 0.007 0.005 0.005 0.006 0.252 0.241 0.230 23 11.140 0.335 0.239 1.950 1.974 1.967 1.974 1.963 0.010 0.009 0.011 0.008 0.011 0.231 0.234 0.225 24 11.150 0.431 0.211 1.971 1.986 1.971 1.981 1.969 0.009 0.004 0.002 0.006 0.011 0.212 0.165 0.222 37 11.190 0.278 0.290 1.977 1.979 1.969 1.976 1.973 0.004 0.004 0.006 0.005 0.006 0.237 0.243 0.243 38 11.181 0.365 0.220 1.973 1.978 1.972 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.233 0.224 0.229 39 11.180 0.344 0.238 1.976 1.978 1.973 1.976 1.976 0.005 0.005 0.008 0.006 0.006 0.224 0.223 0.242 40 11.179 0.363 0.221 1.972 1.978 1.972 1.980 1.975 0.006 0.006 0.008 0.005 0.006 0.233 0.225 0.229 41 11.186 0.357 0.227 1.976 1.977 1.974 1.979 1.973 0.006 0.006 0.007 0.005 0.006 0.232 0.227 0.235 42 11.175 0.362 0.221 1.974 1.979 1.973 1.979 1.974 0.006 0.005 0.008 0.005 0.007 0.231 0.223 0.230 43 11.193 0.372 0.220 1.974 1.978 1.974 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.232 0.224 0.237 44 11.185 0.374 0.214 1.975 1.979 1.974 1.979 1.971 0.007 0.005 0.008 0.006 0.007 0.231 0.227 0.229 45 11.188 0.375 0.216 1.974 1.978 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.232 0.222 0.234 46 11.180 0.368 0.221 1.978 1.978 1.972 1.977 1.973 0.006 0.006 0.009 0.007 0.006 0.234 0.219 0.227 47 11.204 0.387 0.211 1.973 1.980 1.974 1.978 1.976 0.006 0.005 0.008 0.006 0.006 0.225 0.229 0.239 48 11.167 0.330 0.244 1.977 1.977 1.972 1.979 1.974 0.006 0.006 0.007 0.006 0.005 0.238 0.224 0.222 61 11.172 0.333 0.236 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.229 0.233 62 11.157 0.319 0.242 1.976 1.979 1.973 1.980 1.975 0.005 0.005 0.007 0.005 0.006 0.228 0.225 0.233 63 11.166 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 0.232 64 11.173 0.330 0.238 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.230 0.234 65 11.171 0.331 0.237 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 66 11.174 0.328 0.240 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.232 0.234 67 11.173 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.228 68 11.170 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 0.227 0.230 69 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 0.232 0.229 0.228 70 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 0.230 0.228 0.230 71 11.178 0.338 0.235 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.006 0.005 0.006 0.233 0.232 0.229 72 11.172 0.343 0.230 1.976 1.980 1.973 1.979 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 0.233 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 0.321 0.244 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 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 0.231 91 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 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 1.975 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 0.201 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 2.139 0.478 0.034 0.174 0.280 0.155 0.122 0.061 0.141 0.153 0.129 0.113 0.142 0.158 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1665 MB siesta: ============================== Begin CG move = 146 ============================== outcoor: Atomic coordinates (fractional): 0.48532439 0.42058822 0.37794966 1 1 O 0.48175568 0.91927502 0.37377915 1 2 O 0.98567701 0.15450493 0.38214257 1 3 O 0.99101639 0.64667919 0.37425800 1 4 O 0.65321677 0.16900185 0.37598194 1 5 O 0.64294121 0.67582464 0.38242968 1 6 O 0.82666029 0.42409703 0.38158656 1 7 O 0.82089997 0.91083261 0.37618689 1 8 O 0.14442203 0.43151657 0.37577532 1 9 O 0.15002430 0.91097116 0.37557557 1 10 O 0.31521343 0.17066501 0.37590671 1 11 O 0.30647183 0.66141135 0.37603559 1 12 O 0.65194459 0.33778562 0.36808459 2 13 Zn 0.65069050 0.83602777 0.36588689 2 14 Zn 0.99437270 0.31989065 0.38428180 2 15 Zn 0.98473836 0.82724264 0.36543928 2 16 Zn 0.31811779 0.33841254 0.36722261 2 17 Zn 0.31769855 0.82999031 0.36561214 2 18 Zn 0.48397202 0.08812387 0.36566951 2 19 Zn 0.48557913 0.58738869 0.36791034 2 20 Zn 0.15151127 0.07897848 0.36753217 2 21 Zn -0.06925196 0.49353121 0.34873990 2 22 Zn 0.81839140 0.07940906 0.36769383 2 23 Zn 0.80721158 0.59717411 0.39054705 2 24 Zn 0.64545428 0.33374974 0.32453705 1 25 O 0.65308568 0.83005040 0.32294662 1 26 O 0.97917224 0.34320018 0.32437403 1 27 O 0.98457875 0.83420360 0.32258218 1 28 O 0.31795880 0.33663090 0.32364612 1 29 O 0.31524542 0.82996713 0.32224475 1 30 O 0.48372638 0.08312141 0.32201706 1 31 O 0.48481873 0.58664021 0.32408981 1 32 O 0.14981500 0.08825635 0.32344609 1 33 O 0.14680221 0.58156611 0.32677342 1 34 O 0.81872602 0.08752510 0.32356699 1 35 O 0.82352153 0.57664381 0.31948274 1 36 O 0.80594487 0.40320654 0.30697852 2 37 Zn 0.81725581 0.92091558 0.30961169 2 38 Zn 0.15124229 0.41264067 0.30935161 2 39 Zn 0.15137072 0.92136292 0.30958895 2 40 Zn 0.48358143 0.42059515 0.30970349 2 41 Zn 0.48441660 0.91334766 0.30961242 2 42 Zn 0.65052022 0.16884246 0.30929268 2 43 Zn 0.65250488 0.66312383 0.30916211 2 44 Zn 0.31774488 0.17052757 0.30921177 2 45 Zn 0.31719406 0.66327054 0.30908852 2 46 Zn 0.98416150 0.17216615 0.30968135 2 47 Zn 0.98527977 0.67187086 0.30755509 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 0.15964247 0.58499337 0.36635047 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: 147 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = -0.0000 0.0000 -7.1808 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 -117982.9118 -117982.9158 -117983.0006 0.0098 -5.0640 Dipole moment in unit cell = -0.0000 0.0000 -7.3356 D Electric field for dipole correction = 0.000000 -0.000000 0.002028 Ry/Bohr/e siesta: 2 -117982.9182 -117982.9099 -117982.9948 0.0420 -5.0522 Dipole moment in unit cell = -0.0000 0.0000 -7.1879 D Electric field for dipole correction = 0.000000 -0.000000 0.001987 Ry/Bohr/e siesta: 3 -117982.9119 -117982.9155 -117982.9976 0.0092 -5.0636 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: 4 -117982.9119 -117982.9154 -117983.0002 0.0089 -5.0640 Dipole moment in unit cell = -0.0000 0.0000 -7.1776 D Electric field for dipole correction = 0.000000 -0.000000 0.001984 Ry/Bohr/e siesta: 5 -117982.9117 -117982.9144 -117982.9993 0.0064 -5.0657 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: 6 -117982.9118 -117982.9128 -117982.9978 0.0025 -5.0661 Dipole moment in unit cell = -0.0000 0.0000 -7.1868 D Electric field for dipole correction = 0.000000 -0.000000 0.001986 Ry/Bohr/e siesta: 7 -117982.9118 -117982.9124 -117982.9974 0.0015 -5.0655 Dipole moment in unit cell = -0.0000 0.0000 -7.1887 D Electric field for dipole correction = 0.000000 -0.000000 0.001987 Ry/Bohr/e siesta: 8 -117982.9117 -117982.9121 -117982.9970 0.0008 -5.0648 Dipole moment in unit cell = -0.0000 0.0000 -7.1898 D Electric field for dipole correction = 0.000000 -0.000000 0.001987 Ry/Bohr/e siesta: 9 -117982.9117 -117982.9119 -117982.9968 0.0005 -5.0645 Dipole moment in unit cell = -0.0000 0.0000 -7.1882 D Electric field for dipole correction = 0.000000 -0.000000 0.001987 Ry/Bohr/e siesta: 10 -117982.9117 -117982.9119 -117982.9968 0.0005 -5.0647 Dipole moment in unit cell = -0.0000 0.0000 -7.1875 D Electric field for dipole correction = 0.000000 -0.000000 0.001987 Ry/Bohr/e siesta: E_KS(eV) = -117982.9118 siesta: Atomic forces (eV/Ang): 1 -0.004160 0.003352 -0.000425 2 0.004740 -0.001981 0.007581 3 0.001758 0.017274 -0.001032 4 0.007054 0.001146 -0.006386 5 0.000316 -0.003915 -0.003410 6 -0.025929 0.010759 -0.006535 7 -0.007292 -0.002880 0.011236 8 -0.000750 -0.000255 0.002384 9 0.005472 0.009607 -0.001475 10 -0.003435 0.001983 0.003867 11 -0.002479 0.001294 -0.002727 12 0.004944 0.012615 0.007250 13 0.005619 0.000799 0.004798 14 -0.003262 -0.008609 0.003537 15 0.006120 -0.028172 -0.002452 16 -0.000910 0.002216 0.000585 17 0.002199 -0.004381 0.002784 18 0.002484 -0.005890 0.032411 19 0.000199 0.000915 0.006973 20 -0.006754 0.006166 0.007472 21 0.000339 -0.003808 0.004515 22 0.004339 -0.002100 0.008363 23 0.000568 0.000751 0.000797 24 0.021610 -0.008108 -0.022702 25 0.011006 0.007119 0.002874 26 0.000454 -0.004456 0.000173 27 0.001259 0.005102 0.008820 28 0.001027 -0.009274 -0.006828 29 0.002763 0.006234 -0.004600 30 -0.000714 0.005558 0.010685 31 -0.003259 0.000885 -0.001101 32 -0.004783 0.002254 -0.000708 33 0.001879 -0.006193 -0.000910 34 0.000307 0.003260 0.007233 35 -0.001056 -0.001455 0.000668 36 -0.010526 0.004555 -0.010309 37 -0.008221 0.005530 0.003758 38 0.003921 -0.002519 0.001713 39 -0.001692 -0.006366 0.005014 40 0.001255 -0.000886 0.005405 41 -0.005860 0.002500 -0.000625 42 -0.004633 0.003194 -0.000601 43 0.001448 0.004319 -0.001359 44 -0.003399 0.006268 -0.003316 45 0.002691 -0.006605 -0.002449 46 -0.003938 -0.001464 0.004928 47 -0.005828 0.007639 -0.001523 48 -0.006410 -0.003693 0.004486 49 -0.030361 -0.091895 -0.748074 50 0.009959 0.028660 0.285747 51 -0.011735 0.116692 0.425257 52 -0.021031 0.028425 0.251051 53 0.035935 0.062317 0.403772 54 0.012804 -0.034878 0.229792 55 0.058603 0.126959 0.564652 56 0.011782 -0.063787 0.514927 57 -0.017707 0.169686 0.640266 58 0.160071 -0.015508 0.068194 59 -0.038704 0.100332 0.492936 60 -0.121502 -0.160211 0.672013 61 -0.021361 0.015549 0.094790 62 -0.092992 0.089380 0.130851 63 -0.016449 0.007394 0.154413 64 0.055668 0.068125 0.021171 65 0.043577 0.020327 0.105470 66 0.053574 0.039103 -0.083197 67 0.052511 -0.118997 -0.085553 68 0.013575 0.051537 0.005981 69 0.037194 -0.120121 -0.148120 70 0.009175 0.096249 -0.064591 71 -0.112684 -0.124924 -0.231299 72 -0.020948 -0.010978 -0.007146 73 0.008242 0.009825 -0.051154 74 0.021326 -0.006208 0.005045 75 0.003641 0.008739 -0.057312 76 -0.004459 0.007676 -0.029547 77 -0.007003 0.008011 -0.057208 78 -0.008874 0.000418 -0.011702 79 -0.007282 0.021456 0.012650 80 -0.006126 -0.017743 0.004909 81 0.001162 0.024678 0.027875 82 -0.001211 -0.017570 0.012025 83 0.003860 0.017260 0.010952 84 0.008022 -0.008630 -0.008070 85 0.000616 0.020753 0.097569 86 0.003169 0.045455 0.072764 87 0.002161 0.029327 0.110887 88 0.004960 0.040575 0.089741 89 -0.004947 0.023463 0.108410 90 -0.010750 0.047166 0.105375 91 0.007489 -0.020373 -0.109350 92 0.002708 -0.010737 -0.101608 93 -0.006461 -0.024052 -0.116493 94 -0.007075 -0.014787 -0.101361 95 -0.001702 -0.019391 -0.107267 96 0.004008 -0.006749 -0.093861 97 -0.000951 0.024809 0.151652 98 -0.001068 0.019125 0.156449 99 -0.000357 0.026894 0.155747 100 -0.000210 0.019732 0.159580 101 0.001878 0.024226 0.152043 102 0.002824 0.017757 0.157442 103 0.003266 -0.015994 0.018954 104 0.003813 -0.018801 0.012465 105 -0.001032 -0.016576 0.013309 106 -0.001650 -0.019130 0.009087 107 -0.002118 -0.015063 0.017143 108 -0.001085 -0.018093 0.015626 109 0.000080 -0.172025 -0.166850 110 -0.000182 -0.168693 -0.170262 111 0.001491 -0.170490 -0.167950 112 0.001286 -0.167637 -0.171273 113 -0.002577 -0.170537 -0.168737 114 -0.001845 -0.167894 -0.172191 115 0.000158 0.067397 -0.204587 116 -0.001461 0.072283 -0.203530 117 -0.002017 0.066636 -0.201693 118 -0.001614 0.070652 -0.202800 119 0.001648 0.064785 -0.203722 120 0.001257 0.071445 -0.202144 121 -0.000152 0.067887 -0.342394 122 -0.000125 0.065956 -0.339235 123 0.000564 0.069004 -0.336339 124 0.000599 0.066731 -0.335725 125 -0.000465 0.067178 -0.349879 126 -0.000277 0.064771 -0.350359 127 -0.000056 -0.029992 -0.205473 128 0.000087 -0.030662 -0.207682 129 0.000116 -0.030754 -0.210386 130 -0.000019 -0.031043 -0.209920 131 -0.000059 -0.028854 -0.197127 132 -0.000137 -0.028924 -0.196107 133 -0.007244 -0.011094 0.006271 ---------------------------------------- Tot 0.027273 0.093295 -0.905183 ---------------------------------------- Max 0.748074 Res 0.113427 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.032411 constrained Stress-tensor-Voigt (kbar): -18.15 -17.14 -8.70 -0.12 -0.47 -0.09 (Free)E + p*V (eV/cell) -117934.4769 Target enthalpy (eV/cell) -117982.9967 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 1.849 -0.027 1.633 1.893 1.671 -0.077 -0.140 -0.079 0.007 0.006 0.004 0.006 0.006 2 6.736 1.847 -0.026 1.648 1.878 1.648 -0.078 -0.133 -0.076 0.006 0.006 0.003 0.006 0.007 3 6.758 1.849 -0.029 1.651 1.913 1.632 -0.071 -0.134 -0.080 0.007 0.005 0.004 0.005 0.007 4 6.768 1.809 -0.021 1.715 1.799 1.728 -0.096 -0.097 -0.095 0.007 0.006 0.004 0.003 0.005 5 6.736 1.851 -0.027 1.655 1.894 1.624 -0.077 -0.136 -0.075 0.006 0.006 0.003 0.006 0.006 6 6.762 1.845 -0.029 1.658 1.872 1.674 -0.082 -0.125 -0.078 0.007 0.005 0.004 0.005 0.006 7 6.784 1.876 -0.047 1.703 1.795 1.728 -0.096 -0.108 -0.099 0.007 0.006 0.005 0.006 0.008 8 6.752 1.852 -0.029 1.666 1.897 1.632 -0.081 -0.139 -0.074 0.007 0.006 0.004 0.006 0.006 9 6.765 1.789 -0.011 1.716 1.833 1.687 -0.088 -0.099 -0.087 0.003 0.004 0.003 0.005 0.008 10 6.744 1.846 -0.025 1.678 1.881 1.625 -0.079 -0.136 -0.075 0.006 0.006 0.004 0.006 0.007 11 6.736 1.850 -0.026 1.656 1.899 1.619 -0.076 -0.138 -0.077 0.006 0.006 0.003 0.006 0.007 12 6.787 1.795 -0.013 1.683 1.847 1.715 -0.079 -0.101 -0.086 0.007 0.005 0.004 0.005 0.004 25 6.803 1.860 -0.042 1.758 1.747 1.750 -0.101 -0.107 -0.097 0.007 0.008 0.006 0.008 0.006 26 6.797 1.861 -0.042 1.744 1.751 1.756 -0.099 -0.107 -0.101 0.006 0.007 0.005 0.008 0.007 27 6.798 1.872 -0.047 1.723 1.805 1.728 -0.104 -0.116 -0.096 0.009 0.006 0.007 0.006 0.006 28 6.807 1.858 -0.041 1.748 1.760 1.759 -0.098 -0.109 -0.103 0.006 0.008 0.005 0.008 0.007 29 6.806 1.858 -0.041 1.753 1.759 1.751 -0.101 -0.109 -0.098 0.007 0.008 0.006 0.008 0.006 30 6.801 1.857 -0.040 1.746 1.761 1.752 -0.099 -0.108 -0.101 0.006 0.008 0.005 0.008 0.007 31 6.795 1.860 -0.040 1.750 1.748 1.750 -0.100 -0.107 -0.099 0.006 0.008 0.005 0.007 0.006 32 6.801 1.857 -0.040 1.751 1.763 1.741 -0.100 -0.108 -0.097 0.007 0.007 0.006 0.008 0.006 33 6.792 1.860 -0.041 1.746 1.755 1.740 -0.097 -0.107 -0.098 0.006 0.007 0.005 0.007 0.006 34 6.776 1.821 -0.025 1.773 1.712 1.761 -0.102 -0.086 -0.106 0.006 0.004 0.007 0.005 0.006 35 6.792 1.860 -0.040 1.745 1.755 1.743 -0.097 -0.107 -0.098 0.006 0.007 0.005 0.007 0.006 36 6.814 1.859 -0.046 1.742 1.817 1.730 -0.107 -0.112 -0.102 0.007 0.006 0.006 0.006 0.008 49 6.839 1.857 -0.046 1.780 1.759 1.773 -0.109 -0.102 -0.109 0.007 0.008 0.006 0.008 0.007 50 6.819 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.820 1.855 -0.042 1.767 1.751 1.768 -0.104 -0.103 -0.105 0.007 0.008 0.006 0.008 0.007 52 6.820 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.818 1.855 -0.042 1.765 1.754 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 54 6.819 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.812 1.856 -0.041 1.755 1.757 1.761 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.815 1.855 -0.041 1.757 1.763 1.759 -0.102 -0.109 -0.101 0.007 0.008 0.006 0.008 0.007 57 6.809 1.856 -0.041 1.757 1.754 1.759 -0.101 -0.107 -0.101 0.006 0.007 0.006 0.008 0.007 58 6.827 1.856 -0.043 1.770 1.758 1.770 -0.106 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.813 1.856 -0.041 1.757 1.758 1.760 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 60 6.812 1.855 -0.041 1.761 1.753 1.760 -0.102 -0.107 -0.101 0.007 0.008 0.006 0.008 0.007 73 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 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 1.765 1.766 -0.107 -0.107 -0.105 0.006 0.008 0.006 0.009 0.007 76 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 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 1.748 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 1.748 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 1.768 -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 1.748 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 1.766 1.749 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 1.749 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 1.773 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 1.736 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 11.152 0.360 0.222 1.966 1.978 1.968 1.979 1.960 0.009 0.007 0.009 0.007 0.009 0.229 0.227 0.222 14 11.139 0.321 0.247 1.960 1.971 1.962 1.972 1.956 0.010 0.009 0.011 0.010 0.010 0.227 0.239 0.233 15 11.164 0.415 0.226 1.967 1.982 1.968 1.989 1.964 0.011 0.006 0.004 0.003 0.010 0.234 0.181 0.205 16 11.134 0.326 0.243 1.955 1.979 1.965 1.975 1.968 0.010 0.007 0.010 0.008 0.010 0.216 0.230 0.232 17 11.136 0.332 0.240 1.963 1.976 1.967 1.979 1.959 0.010 0.008 0.010 0.007 0.010 0.224 0.228 0.223 18 11.116 0.302 0.257 1.953 1.977 1.963 1.974 1.961 0.011 0.008 0.011 0.008 0.010 0.221 0.230 0.228 19 11.135 0.328 0.244 1.952 1.975 1.960 1.973 1.957 0.011 0.009 0.011 0.009 0.011 0.230 0.233 0.231 20 11.132 0.319 0.245 1.971 1.976 1.972 1.977 1.952 0.009 0.007 0.010 0.007 0.010 0.224 0.231 0.222 21 11.139 0.332 0.242 1.947 1.974 1.966 1.973 1.964 0.010 0.009 0.011 0.008 0.011 0.233 0.235 0.224 22 11.145 0.120 0.390 1.975 1.976 1.980 1.975 1.977 0.006 0.007 0.005 0.005 0.006 0.252 0.241 0.230 23 11.140 0.335 0.239 1.950 1.974 1.966 1.974 1.963 0.010 0.009 0.011 0.008 0.011 0.230 0.234 0.225 24 11.151 0.431 0.211 1.971 1.986 1.971 1.981 1.969 0.009 0.004 0.002 0.006 0.011 0.212 0.165 0.222 37 11.190 0.278 0.290 1.977 1.979 1.969 1.976 1.973 0.004 0.004 0.006 0.005 0.006 0.237 0.243 0.243 38 11.181 0.365 0.221 1.973 1.978 1.972 1.979 1.975 0.006 0.006 0.008 0.005 0.006 0.233 0.224 0.229 39 11.180 0.344 0.238 1.976 1.978 1.973 1.976 1.976 0.005 0.005 0.008 0.006 0.006 0.224 0.223 0.242 40 11.179 0.362 0.221 1.972 1.978 1.972 1.980 1.975 0.006 0.006 0.008 0.005 0.006 0.233 0.225 0.229 41 11.186 0.357 0.227 1.976 1.977 1.974 1.979 1.973 0.006 0.006 0.007 0.005 0.006 0.232 0.227 0.235 42 11.175 0.361 0.221 1.973 1.979 1.973 1.979 1.974 0.006 0.005 0.008 0.005 0.007 0.231 0.223 0.230 43 11.193 0.371 0.220 1.974 1.978 1.974 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.232 0.224 0.237 44 11.185 0.374 0.214 1.975 1.979 1.974 1.979 1.971 0.007 0.005 0.008 0.006 0.007 0.231 0.227 0.229 45 11.188 0.375 0.216 1.974 1.978 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.232 0.222 0.234 46 11.179 0.368 0.221 1.978 1.978 1.972 1.977 1.973 0.006 0.006 0.009 0.007 0.006 0.234 0.219 0.227 47 11.204 0.387 0.211 1.973 1.980 1.974 1.978 1.976 0.006 0.005 0.008 0.006 0.006 0.225 0.229 0.239 48 11.167 0.330 0.244 1.977 1.977 1.972 1.979 1.974 0.006 0.006 0.007 0.006 0.005 0.238 0.224 0.222 61 11.172 0.333 0.236 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.229 0.233 62 11.157 0.319 0.242 1.976 1.979 1.973 1.980 1.975 0.005 0.005 0.007 0.005 0.006 0.228 0.225 0.233 63 11.166 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 0.232 64 11.173 0.330 0.238 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.230 0.234 65 11.171 0.332 0.237 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 66 11.174 0.328 0.240 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.232 0.234 67 11.173 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.228 68 11.170 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 0.227 0.230 69 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 0.232 0.229 0.228 70 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 0.230 0.228 0.230 71 11.178 0.338 0.235 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.006 0.005 0.006 0.233 0.232 0.229 72 11.172 0.343 0.230 1.976 1.980 1.973 1.979 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 0.233 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 0.321 0.244 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 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 0.231 91 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 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 1.975 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 0.201 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 2.139 0.477 0.034 0.174 0.280 0.155 0.122 0.061 0.141 0.153 0.129 0.113 0.142 0.158 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1667 MB outcoor: Relaxed atomic coordinates (fractional): 0.48532439 0.42058822 0.37794966 1 1 O 0.48175568 0.91927502 0.37377915 1 2 O 0.98567701 0.15450493 0.38214257 1 3 O 0.99101639 0.64667919 0.37425800 1 4 O 0.65321677 0.16900185 0.37598194 1 5 O 0.64294121 0.67582464 0.38242968 1 6 O 0.82666029 0.42409703 0.38158656 1 7 O 0.82089997 0.91083261 0.37618689 1 8 O 0.14442203 0.43151657 0.37577532 1 9 O 0.15002430 0.91097116 0.37557557 1 10 O 0.31521343 0.17066501 0.37590671 1 11 O 0.30647183 0.66141135 0.37603559 1 12 O 0.65194459 0.33778562 0.36808459 2 13 Zn 0.65069050 0.83602777 0.36588689 2 14 Zn 0.99437270 0.31989065 0.38428180 2 15 Zn 0.98473836 0.82724264 0.36543928 2 16 Zn 0.31811779 0.33841254 0.36722261 2 17 Zn 0.31769855 0.82999031 0.36561214 2 18 Zn 0.48397202 0.08812387 0.36566951 2 19 Zn 0.48557913 0.58738869 0.36791034 2 20 Zn 0.15151127 0.07897848 0.36753217 2 21 Zn -0.06925196 0.49353121 0.34873990 2 22 Zn 0.81839140 0.07940906 0.36769383 2 23 Zn 0.80721158 0.59717411 0.39054705 2 24 Zn 0.64545428 0.33374974 0.32453705 1 25 O 0.65308568 0.83005040 0.32294662 1 26 O 0.97917224 0.34320018 0.32437403 1 27 O 0.98457875 0.83420360 0.32258218 1 28 O 0.31795880 0.33663090 0.32364612 1 29 O 0.31524542 0.82996713 0.32224475 1 30 O 0.48372638 0.08312141 0.32201706 1 31 O 0.48481873 0.58664021 0.32408981 1 32 O 0.14981500 0.08825635 0.32344609 1 33 O 0.14680221 0.58156611 0.32677342 1 34 O 0.81872602 0.08752510 0.32356699 1 35 O 0.82352153 0.57664381 0.31948274 1 36 O 0.80594487 0.40320654 0.30697852 2 37 Zn 0.81725581 0.92091558 0.30961169 2 38 Zn 0.15124229 0.41264067 0.30935161 2 39 Zn 0.15137072 0.92136292 0.30958895 2 40 Zn 0.48358143 0.42059515 0.30970349 2 41 Zn 0.48441660 0.91334766 0.30961242 2 42 Zn 0.65052022 0.16884246 0.30929268 2 43 Zn 0.65250488 0.66312383 0.30916211 2 44 Zn 0.31774488 0.17052757 0.30921177 2 45 Zn 0.31719406 0.66327054 0.30908852 2 46 Zn 0.98416150 0.17216615 0.30968135 2 47 Zn 0.98527977 0.67187086 0.30755509 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 0.15964247 0.58499337 0.36635047 4 133 Al coxmol: Writing XMOL coordinates into file pos-4.xyz coceri: Writing CERIUS coordinates into file pos-4.xtl Writing WFSX for COOP/COHP in pos-4.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: 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 = -11956.590054 siesta: Eions = 140156.437305 siesta: Ena = 12217.978873 siesta: Ekin = 113809.895053 siesta: Enl = -83804.180116 siesta: DEna = -246.923451 siesta: DUscf = 52.752496 siesta: DUext = 0.076435 siesta: Exc = -19856.073758 siesta: eta*DQ = 0.000000 siesta: Emadel = 0.000000 siesta: Emeta = 0.000000 siesta: Emolmec = 0.000000 siesta: Ekinion = 0.000000 siesta: Eharris = -117982.911698 siesta: Etot = -117982.911773 siesta: FreeEng = -117982.996699 siesta: Final energy (eV): siesta: Band Struct. = -11956.590054 siesta: Kinetic = 113809.895053 siesta: Hartree = 2157192.358260 siesta: Ext. field = 0.076435 siesta: Exch.-corr. = -19856.073758 siesta: Ion-electron =-4414436.706911 siesta: Ion-ion = 2045307.539148 siesta: Ekinion = 0.000000 siesta: Total = -117982.911773 siesta: Atomic forces (eV/Ang): siesta: 1 -0.004160 0.003352 -0.000425 siesta: 2 0.004740 -0.001981 0.007581 siesta: 3 0.001758 0.017274 -0.001032 siesta: 4 0.007054 0.001146 -0.006386 siesta: 5 0.000316 -0.003915 -0.003410 siesta: 6 -0.025929 0.010759 -0.006535 siesta: 7 -0.007292 -0.002880 0.011236 siesta: 8 -0.000750 -0.000255 0.002384 siesta: 9 0.005472 0.009607 -0.001475 siesta: 10 -0.003435 0.001983 0.003867 siesta: 11 -0.002479 0.001294 -0.002727 siesta: 12 0.004944 0.012615 0.007250 siesta: 13 0.005619 0.000799 0.004798 siesta: 14 -0.003262 -0.008609 0.003537 siesta: 15 0.006120 -0.028172 -0.002452 siesta: 16 -0.000910 0.002216 0.000585 siesta: 17 0.002199 -0.004381 0.002784 siesta: 18 0.002484 -0.005890 0.032411 siesta: 19 0.000199 0.000915 0.006973 siesta: 20 -0.006754 0.006166 0.007472 siesta: 21 0.000339 -0.003808 0.004515 siesta: 22 0.004339 -0.002100 0.008363 siesta: 23 0.000568 0.000751 0.000797 siesta: 24 0.021610 -0.008108 -0.022702 siesta: 25 0.011006 0.007119 0.002874 siesta: 26 0.000454 -0.004456 0.000173 siesta: 27 0.001259 0.005102 0.008820 siesta: 28 0.001027 -0.009274 -0.006828 siesta: 29 0.002763 0.006234 -0.004600 siesta: 30 -0.000714 0.005558 0.010685 siesta: 31 -0.003259 0.000885 -0.001101 siesta: 32 -0.004783 0.002254 -0.000708 siesta: 33 0.001879 -0.006193 -0.000910 siesta: 34 0.000307 0.003260 0.007233 siesta: 35 -0.001056 -0.001455 0.000668 siesta: 36 -0.010526 0.004555 -0.010309 siesta: 37 -0.008221 0.005530 0.003758 siesta: 38 0.003921 -0.002519 0.001713 siesta: 39 -0.001692 -0.006366 0.005014 siesta: 40 0.001255 -0.000886 0.005405 siesta: 41 -0.005860 0.002500 -0.000625 siesta: 42 -0.004633 0.003194 -0.000601 siesta: 43 0.001448 0.004319 -0.001359 siesta: 44 -0.003399 0.006268 -0.003316 siesta: 45 0.002691 -0.006605 -0.002449 siesta: 46 -0.003938 -0.001464 0.004928 siesta: 47 -0.005828 0.007639 -0.001523 siesta: 48 -0.006410 -0.003693 0.004486 siesta: 49 -0.030361 -0.091895 -0.748074 siesta: 50 0.009959 0.028660 0.285747 siesta: 51 -0.011735 0.116692 0.425257 siesta: 52 -0.021031 0.028425 0.251051 siesta: 53 0.035935 0.062317 0.403772 siesta: 54 0.012804 -0.034878 0.229792 siesta: 55 0.058603 0.126959 0.564652 siesta: 56 0.011782 -0.063787 0.514927 siesta: 57 -0.017707 0.169686 0.640266 siesta: 58 0.160071 -0.015508 0.068194 siesta: 59 -0.038704 0.100332 0.492936 siesta: 60 -0.121502 -0.160211 0.672013 siesta: 61 -0.021361 0.015549 0.094790 siesta: 62 -0.092992 0.089380 0.130851 siesta: 63 -0.016449 0.007394 0.154413 siesta: 64 0.055668 0.068125 0.021171 siesta: 65 0.043577 0.020327 0.105470 siesta: 66 0.053574 0.039103 -0.083197 siesta: 67 0.052511 -0.118997 -0.085553 siesta: 68 0.013575 0.051537 0.005981 siesta: 69 0.037194 -0.120121 -0.148120 siesta: 70 0.009175 0.096249 -0.064591 siesta: 71 -0.112684 -0.124924 -0.231299 siesta: 72 -0.020948 -0.010978 -0.007146 siesta: 73 0.008242 0.009825 -0.051154 siesta: 74 0.021326 -0.006208 0.005045 siesta: 75 0.003641 0.008739 -0.057312 siesta: 76 -0.004459 0.007676 -0.029547 siesta: 77 -0.007003 0.008011 -0.057208 siesta: 78 -0.008874 0.000418 -0.011702 siesta: 79 -0.007282 0.021456 0.012650 siesta: 80 -0.006126 -0.017743 0.004909 siesta: 81 0.001162 0.024678 0.027875 siesta: 82 -0.001211 -0.017570 0.012025 siesta: 83 0.003860 0.017260 0.010952 siesta: 84 0.008022 -0.008630 -0.008070 siesta: 85 0.000616 0.020753 0.097569 siesta: 86 0.003169 0.045455 0.072764 siesta: 87 0.002161 0.029327 0.110887 siesta: 88 0.004960 0.040575 0.089741 siesta: 89 -0.004947 0.023463 0.108410 siesta: 90 -0.010750 0.047166 0.105375 siesta: 91 0.007489 -0.020373 -0.109350 siesta: 92 0.002708 -0.010737 -0.101608 siesta: 93 -0.006461 -0.024052 -0.116493 siesta: 94 -0.007075 -0.014787 -0.101361 siesta: 95 -0.001702 -0.019391 -0.107267 siesta: 96 0.004008 -0.006749 -0.093861 siesta: 97 -0.000951 0.024809 0.151652 siesta: 98 -0.001068 0.019125 0.156449 siesta: 99 -0.000357 0.026894 0.155747 siesta: 100 -0.000210 0.019732 0.159580 siesta: 101 0.001878 0.024226 0.152043 siesta: 102 0.002824 0.017757 0.157442 siesta: 103 0.003266 -0.015994 0.018954 siesta: 104 0.003813 -0.018801 0.012465 siesta: 105 -0.001032 -0.016576 0.013309 siesta: 106 -0.001650 -0.019130 0.009087 siesta: 107 -0.002118 -0.015063 0.017143 siesta: 108 -0.001085 -0.018093 0.015626 siesta: 109 0.000080 -0.172025 -0.166850 siesta: 110 -0.000182 -0.168693 -0.170262 siesta: 111 0.001491 -0.170490 -0.167950 siesta: 112 0.001286 -0.167637 -0.171273 siesta: 113 -0.002577 -0.170537 -0.168737 siesta: 114 -0.001845 -0.167894 -0.172191 siesta: 115 0.000158 0.067397 -0.204587 siesta: 116 -0.001461 0.072283 -0.203530 siesta: 117 -0.002017 0.066636 -0.201693 siesta: 118 -0.001614 0.070652 -0.202800 siesta: 119 0.001648 0.064785 -0.203722 siesta: 120 0.001257 0.071445 -0.202144 siesta: 121 -0.000152 0.067887 -0.342394 siesta: 122 -0.000125 0.065956 -0.339235 siesta: 123 0.000564 0.069004 -0.336339 siesta: 124 0.000599 0.066731 -0.335725 siesta: 125 -0.000465 0.067178 -0.349879 siesta: 126 -0.000277 0.064771 -0.350359 siesta: 127 -0.000056 -0.029992 -0.205473 siesta: 128 0.000087 -0.030662 -0.207682 siesta: 129 0.000116 -0.030754 -0.210386 siesta: 130 -0.000019 -0.031043 -0.209920 siesta: 131 -0.000059 -0.028854 -0.197127 siesta: 132 -0.000137 -0.028924 -0.196107 siesta: 133 -0.007244 -0.011094 0.006271 siesta: ---------------------------------------- siesta: Tot 0.027273 0.093295 -0.905183 siesta: Stress tensor (static) (eV/Ang**3): siesta: -0.011331 -0.000073 -0.000057 siesta: -0.000073 -0.010696 -0.000292 siesta: -0.000057 -0.000292 -0.005431 siesta: Cell volume = 5301.144543 Ang**3 siesta: Pressure (static): siesta: Solid Molecule Units siesta: 0.00009968 0.00007624 Ry/Bohr**3 siesta: 0.00915270 0.00700035 eV/Ang**3 siesta: 14.66440513 11.21591418 kBar (Free)E+ p_basis*V_orbitals = -117929.280789 (Free)Eharris+ p_basis*V_orbitals = -117929.280578 siesta: Electric dipole (a.u.) = -0.000000 0.000000 -2.827790 siesta: Electric dipole (Debye) = -0.000000 0.000000 -7.187530 Hirshfeld Net Atomic Populations: Atom # Qatom Species 1 -0.356 O 2 -0.337 O 3 -0.357 O 4 -0.328 O 5 -0.342 O 6 -0.366 O 7 -0.344 O 8 -0.348 O 9 -0.342 O 10 -0.343 O 11 -0.343 O 12 -0.342 O 13 0.382 Zn 14 0.370 Zn 15 0.451 Zn 16 0.384 Zn 17 0.386 Zn 18 0.385 Zn 19 0.386 Zn 20 0.381 Zn 21 0.380 Zn 22 0.369 Zn 23 0.383 Zn 24 0.490 Zn 25 -0.334 O 26 -0.333 O 27 -0.357 O 28 -0.336 O 29 -0.338 O 30 -0.337 O 31 -0.335 O 32 -0.339 O 33 -0.337 O 34 -0.315 O 35 -0.339 O 36 -0.357 O 37 0.320 Zn 38 0.347 Zn 39 0.342 Zn 40 0.345 Zn 41 0.339 Zn 42 0.346 Zn 43 0.346 Zn 44 0.358 Zn 45 0.348 Zn 46 0.362 Zn 47 0.358 Zn 48 0.352 Zn 49 -0.333 O 50 -0.340 O 51 -0.340 O 52 -0.340 O 53 -0.341 O 54 -0.340 O 55 -0.342 O 56 -0.343 O 57 -0.343 O 58 -0.336 O 59 -0.342 O 60 -0.341 O 61 0.336 Zn 62 0.343 Zn 63 0.338 Zn 64 0.335 Zn 65 0.336 Zn 66 0.335 Zn 67 0.343 Zn 68 0.345 Zn 69 0.344 Zn 70 0.345 Zn 71 0.342 Zn 72 0.343 Zn 73 -0.340 O 74 -0.340 O 75 -0.340 O 76 -0.340 O 77 -0.340 O 78 -0.341 O 79 -0.343 O 80 -0.342 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 0.329 Zn 91 0.358 Zn 92 0.359 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 0.351 Al Voronoi Net Atomic Populations: Atom # Qatom Species 1 -0.419 O 2 -0.394 O 3 -0.424 O 4 -0.403 O 5 -0.400 O 6 -0.434 O 7 -0.414 O 8 -0.409 O 9 -0.419 O 10 -0.403 O 11 -0.400 O 12 -0.412 O 13 0.451 Zn 14 0.442 Zn 15 0.519 Zn 16 0.452 Zn 17 0.455 Zn 18 0.451 Zn 19 0.453 Zn 20 0.448 Zn 21 0.449 Zn 22 0.446 Zn 23 0.452 Zn 24 0.556 Zn 25 -0.404 O 26 -0.402 O 27 -0.433 O 28 -0.407 O 29 -0.411 O 30 -0.406 O 31 -0.404 O 32 -0.408 O 33 -0.407 O 34 -0.390 O 35 -0.409 O 36 -0.432 O 37 0.394 Zn 38 0.418 Zn 39 0.417 Zn 40 0.417 Zn 41 0.412 Zn 42 0.419 Zn 43 0.419 Zn 44 0.431 Zn 45 0.420 Zn 46 0.435 Zn 47 0.430 Zn 48 0.426 Zn 49 -0.403 O 50 -0.410 O 51 -0.412 O 52 -0.410 O 53 -0.411 O 54 -0.410 O 55 -0.412 O 56 -0.414 O 57 -0.413 O 58 -0.409 O 59 -0.410 O 60 -0.412 O 61 0.409 Zn 62 0.415 Zn 63 0.411 Zn 64 0.408 Zn 65 0.409 Zn 66 0.408 Zn 67 0.415 Zn 68 0.416 Zn 69 0.415 Zn 70 0.416 Zn 71 0.413 Zn 72 0.415 Zn 73 -0.411 O 74 -0.412 O 75 -0.411 O 76 -0.412 O 77 -0.411 O 78 -0.412 O 79 -0.414 O 80 -0.413 O 81 -0.415 O 82 -0.414 O 83 -0.414 O 84 -0.413 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 0.431 Zn 92 0.432 Zn 93 0.431 Zn 94 0.432 Zn 95 0.431 Zn 96 0.432 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 0.481 Al Dipole moment in unit cell = -0.0000 0.0000 -7.1875 D Electric field for dipole correction = 0.000000 -0.000000 0.001987 Ry/Bohr/e * Maximum dynamic memory allocated : Node 0 = 1667 MB * Maximum memory occured during init_pulay_arrrays timer: CPU execution times: timer: Routine Calls Time/call Tot.time % timer: siesta 1 713735.496 713735.496 100.00 timer: Setup 1 0.298 0.298 0.00 timer: bands 1 0.000 0.000 0.00 timer: writewave 2 45.313 90.626 0.01 timer: KSV_init 1 0.000 0.000 0.00 timer: IterMD 147 4842.403 711833.260 99.73 timer: hsparse 147 0.632 92.900 0.01 timer: overlap 147 0.264 38.792 0.01 timer: IterSCF 3530 199.789 705254.394 98.81 timer: kinefsm 294 0.271 79.681 0.01 timer: nlefsm 294 1.688 496.369 0.07 timer: DHSCF 3678 24.630 90590.852 12.69 timer: DHSCF1 1 0.177 0.177 0.00 timer: DHSCF2 147 12.719 1869.658 0.26 timer: REORD 37087 0.007 265.140 0.04 timer: POISON 3825 0.511 1954.551 0.27 timer: DHSCF3 3678 23.355 85899.327 12.04 timer: rhoofd 3678 11.453 42123.717 5.90 timer: cellXC 3678 1.928 7089.544 0.99 timer: vmat 3677 9.223 33912.355 4.75 timer: MolMec 294 0.000 0.000 0.00 timer: diagon 3530 175.290 618773.894 86.70 timer: c-eigval 17650 11.785 208009.382 29.14 timer: c-buildHS 17650 0.039 695.396 0.10 timer: cdiag 35310 13.609 480538.932 67.33 timer: cdiag1 35310 0.892 31503.016 4.41 timer: cdiag2 35310 2.765 97636.897 13.68 timer: cdiag3 35310 9.546 337081.294 47.23 timer: cdiag4 35310 0.405 14310.198 2.00 timer: c-eigvec 17655 15.510 273833.878 38.37 timer: c-buildD 17650 7.762 137001.239 19.19 timer: DHSCF4 147 18.459 2713.482 0.38 timer: dfscf 147 17.202 2528.660 0.35 timer: overfsm 147 0.260 38.275 0.01 timer: pdos 1 1792.500 1792.500 0.25 timer: optical 1 0.000 0.000 0.00 elaps: ELAPSED times: elaps: Routine Calls Time/call Tot.time % elaps: siesta 1 552608.484 552608.484 100.00 elaps: Setup 1 0.369 0.369 0.00 elaps: bands 1 0.000 0.000 0.00 elaps: writewave 2 23.757 47.514 0.01 elaps: KSV_init 1 0.000 0.000 0.00 elaps: IterMD 147 3746.718 550767.497 99.67 elaps: hsparse 147 0.679 99.847 0.02 elaps: overlap 147 0.277 40.701 0.01 elaps: IterSCF 3530 154.040 543760.584 98.40 elaps: kinefsm 294 0.288 84.716 0.02 elaps: nlefsm 294 1.801 529.617 0.10 elaps: DHSCF 3678 26.411 97140.067 17.58 elaps: DHSCF1 1 0.183 0.183 0.00 elaps: DHSCF2 147 13.504 1985.148 0.36 elaps: REORD 37087 0.008 281.313 0.05 elaps: POISON 3825 0.546 2089.540 0.38 elaps: DHSCF3 3678 25.057 92157.963 16.68 elaps: rhoofd 3678 12.296 45225.906 8.18 elaps: cellXC 3678 2.075 7632.105 1.38 elaps: vmat 3677 9.882 36336.835 6.58 elaps: MolMec 294 0.000 0.010 0.00 elaps: diagon 3530 127.745 450941.008 81.60 elaps: c-eigval 17650 7.542 133115.209 24.09 elaps: c-buildHS 17650 0.042 742.021 0.13 elaps: cdiag 35310 8.583 303055.746 54.84 elaps: cdiag1 35310 0.297 10482.278 1.90 elaps: cdiag2 35310 1.052 37146.163 6.72 elaps: cdiag3 35310 7.114 251192.393 45.46 elaps: cdiag4 35310 0.120 4226.756 0.76 elaps: c-eigvec 17655 9.707 171379.109 31.01 elaps: c-buildD 17650 8.299 146473.425 26.51 elaps: DHSCF4 147 19.599 2881.076 0.52 elaps: dfscf 147 18.253 2683.131 0.49 elaps: overfsm 147 0.279 40.948 0.01 elaps: pdos 1 1773.924 1773.924 0.32 elaps: optical 1 0.011 0.011 0.00 >> End of run: 9-MAY-2017 6:13:47