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 20:44:21 *********************** * WELCOME TO SIESTA * *********************** reinit: Reading from standard input ************************** Dump of input data file **************************** # Created by GDIS version 0.90.0 # SystemLabel pos-5 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 0.242142784 0.517845267 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-5 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: 4.46158 11.01751 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 0.24214278 0.51784527 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 = -12419.251898 siesta: Eions = 140156.437305 siesta: Ena = 12217.371085 siesta: Ekin = 113531.066582 siesta: Enl = -83711.693724 siesta: DEna = -0.003035 siesta: DUscf = 0.000000 siesta: DUext = 0.000000 siesta: Exc = -19824.699421 siesta: eta*DQ = 0.000000 siesta: Emadel = 0.000000 siesta: Emeta = 0.000000 siesta: Emolmec = 0.000000 siesta: Ekinion = 0.000000 siesta: Eharris = -118071.202346 siesta: Etot = -117944.395816 siesta: FreeEng = -117944.395816 siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -118071.2023 -117944.3958 -117944.3958 1.8888 -6.2472 timer: Routine,Calls,Time,% = IterSCF 1 266.778 98.96 elaps: Routine,Calls,Wall,% = IterSCF 1 235.415 98.53 Dipole moment in unit cell = 0.0000 -0.0000 8.4677 D Electric field for dipole correction = -0.000000 0.000000 -0.002340 Ry/Bohr/e siesta: 2 -118517.2081 -117787.1397 -117787.1853 3.1200 2.2767 Dipole moment in unit cell = 0.0000 -0.0000 1.2335 D Electric field for dipole correction = -0.000000 0.000000 -0.000341 Ry/Bohr/e siesta: 3 -117987.4012 -117950.3181 -117950.3883 1.0789 -3.8261 Dipole moment in unit cell = 0.0000 -0.0000 0.7364 D Electric field for dipole correction = -0.000000 0.000000 -0.000204 Ry/Bohr/e siesta: 4 -118003.0807 -117942.3916 -117942.4932 0.8945 -3.2125 Dipole moment in unit cell = 0.0000 -0.0000 0.5030 D Electric field for dipole correction = -0.000000 0.000000 -0.000139 Ry/Bohr/e siesta: 5 -118002.1396 -117942.3941 -117942.4735 0.8912 -3.2396 Dipole moment in unit cell = -0.0000 0.0000 -1.1443 D Electric field for dipole correction = 0.000000 -0.000000 0.000316 Ry/Bohr/e siesta: 6 -117996.6650 -117942.0392 -117942.1196 0.8585 -3.4109 Dipole moment in unit cell = -0.0000 0.0000 -4.6946 D Electric field for dipole correction = 0.000000 -0.000000 0.001298 Ry/Bohr/e siesta: 7 -117994.5219 -117939.5448 -117939.6522 0.7813 -3.5869 Dipole moment in unit cell = -0.0000 0.0000 -6.1492 D Electric field for dipole correction = 0.000000 -0.000000 0.001700 Ry/Bohr/e siesta: 8 -117997.9435 -117936.1549 -117936.2432 0.8460 -3.5817 Dipole moment in unit cell = -0.0000 0.0000 -9.6965 D Electric field for dipole correction = 0.000000 -0.000000 0.002680 Ry/Bohr/e siesta: 9 -117994.7533 -117935.2055 -117935.3230 1.3147 -3.9491 Dipole moment in unit cell = -0.0000 0.0000 -11.9932 D Electric field for dipole correction = 0.000000 -0.000000 0.003315 Ry/Bohr/e siesta: 10 -117998.3181 -117932.8473 -117932.9062 1.1990 -4.0292 Dipole moment in unit cell = -0.0000 0.0000 -13.4653 D Electric field for dipole correction = 0.000000 -0.000000 0.003722 Ry/Bohr/e siesta: 11 -118001.6981 -117931.0415 -117931.0804 1.4676 -4.1454 Dipole moment in unit cell = -0.0000 0.0000 -13.9120 D Electric field for dipole correction = 0.000000 -0.000000 0.003845 Ry/Bohr/e siesta: 12 -118004.5824 -117928.1428 -117928.1736 1.4552 -4.2739 Dipole moment in unit cell = -0.0000 0.0000 -9.7865 D Electric field for dipole correction = 0.000000 -0.000000 0.002705 Ry/Bohr/e siesta: 13 -117995.6119 -117929.1477 -117929.1845 0.8566 -5.4698 Dipole moment in unit cell = -0.0000 0.0000 -9.2636 D Electric field for dipole correction = 0.000000 -0.000000 0.002560 Ry/Bohr/e siesta: 14 -117992.9970 -117929.4068 -117929.4601 0.8142 -5.4481 Dipole moment in unit cell = -0.0000 0.0000 -6.5149 D Electric field for dipole correction = 0.000000 -0.000000 0.001801 Ry/Bohr/e siesta: 15 -117982.5355 -117933.2287 -117933.2801 0.8539 -4.9505 Dipole moment in unit cell = -0.0000 0.0000 -7.0741 D Electric field for dipole correction = 0.000000 -0.000000 0.001955 Ry/Bohr/e siesta: 16 -117981.8825 -117933.4467 -117933.5193 0.8128 -5.0457 Dipole moment in unit cell = -0.0000 0.0000 -8.4505 D Electric field for dipole correction = 0.000000 -0.000000 0.002336 Ry/Bohr/e siesta: 17 -117980.7893 -117934.2058 -117934.2748 0.4621 -5.1785 Dipole moment in unit cell = -0.0000 0.0000 -8.5857 D Electric field for dipole correction = 0.000000 -0.000000 0.002373 Ry/Bohr/e siesta: 18 -117980.2711 -117934.3816 -117934.4586 0.3927 -5.1086 Dipole moment in unit cell = -0.0000 0.0000 -8.6966 D Electric field for dipole correction = 0.000000 -0.000000 0.002404 Ry/Bohr/e siesta: 19 -117980.1880 -117934.3123 -117934.4063 0.3899 -5.0969 Dipole moment in unit cell = -0.0000 0.0000 -8.8314 D Electric field for dipole correction = 0.000000 -0.000000 0.002441 Ry/Bohr/e siesta: 20 -117979.6007 -117934.6227 -117934.7184 0.4233 -5.0357 Dipole moment in unit cell = -0.0000 0.0000 -9.0970 D Electric field for dipole correction = 0.000000 -0.000000 0.002514 Ry/Bohr/e siesta: 21 -117978.9425 -117936.0774 -117936.1978 0.3802 -5.1433 Dipole moment in unit cell = -0.0000 0.0000 -9.4707 D Electric field for dipole correction = 0.000000 -0.000000 0.002618 Ry/Bohr/e siesta: 22 -117977.7258 -117938.9129 -117939.0088 0.3577 -5.1661 Dipole moment in unit cell = -0.0000 0.0000 -9.1900 D Electric field for dipole correction = 0.000000 -0.000000 0.002540 Ry/Bohr/e siesta: 23 -117977.3827 -117939.6717 -117939.7528 0.3542 -5.1706 Dipole moment in unit cell = -0.0000 0.0000 -8.5450 D Electric field for dipole correction = 0.000000 -0.000000 0.002362 Ry/Bohr/e siesta: 24 -117976.8982 -117941.5278 -117941.6077 0.3441 -5.2128 Dipole moment in unit cell = -0.0000 0.0000 -7.8984 D Electric field for dipole correction = 0.000000 -0.000000 0.002183 Ry/Bohr/e siesta: 25 -117976.4482 -117942.6888 -117942.7617 0.3343 -5.2073 Dipole moment in unit cell = -0.0000 0.0000 -7.9229 D Electric field for dipole correction = 0.000000 -0.000000 0.002190 Ry/Bohr/e siesta: 26 -117976.4289 -117942.5679 -117942.6529 0.3356 -5.1991 Dipole moment in unit cell = -0.0000 0.0000 -8.2121 D Electric field for dipole correction = 0.000000 -0.000000 0.002270 Ry/Bohr/e siesta: 27 -117976.7262 -117942.0319 -117942.1219 0.3449 -5.2283 Dipole moment in unit cell = -0.0000 0.0000 -6.7878 D Electric field for dipole correction = 0.000000 -0.000000 0.001876 Ry/Bohr/e siesta: 28 -117976.4296 -117947.9252 -117947.9930 0.2845 -5.3591 Dipole moment in unit cell = -0.0000 0.0000 -5.9518 D Electric field for dipole correction = 0.000000 -0.000000 0.001645 Ry/Bohr/e siesta: 29 -117976.3657 -117951.9882 -117952.0928 0.6364 -5.3920 Dipole moment in unit cell = -0.0000 0.0000 -5.9498 D Electric field for dipole correction = 0.000000 -0.000000 0.001645 Ry/Bohr/e siesta: 30 -117976.3666 -117951.9927 -117952.1138 0.6363 -5.3921 Dipole moment in unit cell = -0.0000 0.0000 -6.3128 D Electric field for dipole correction = 0.000000 -0.000000 0.001745 Ry/Bohr/e siesta: 31 -117976.2934 -117950.9027 -117951.0237 0.4976 -5.3817 Dipole moment in unit cell = -0.0000 0.0000 -6.1464 D Electric field for dipole correction = 0.000000 -0.000000 0.001699 Ry/Bohr/e siesta: 32 -117976.3572 -117951.4155 -117951.5429 0.5760 -5.3988 Dipole moment in unit cell = -0.0000 0.0000 -5.8557 D Electric field for dipole correction = 0.000000 -0.000000 0.001619 Ry/Bohr/e siesta: 33 -117976.5917 -117951.7890 -117951.9167 0.5371 -5.4402 Dipole moment in unit cell = -0.0000 0.0000 -5.7943 D Electric field for dipole correction = 0.000000 -0.000000 0.001602 Ry/Bohr/e siesta: 34 -117976.5892 -117951.9255 -117952.0437 0.6026 -5.4344 Dipole moment in unit cell = -0.0000 0.0000 -6.2353 D Electric field for dipole correction = 0.000000 -0.000000 0.001723 Ry/Bohr/e siesta: 35 -117976.4538 -117951.0701 -117951.1850 0.3432 -5.4148 Dipole moment in unit cell = -0.0000 0.0000 -6.2088 D Electric field for dipole correction = 0.000000 -0.000000 0.001716 Ry/Bohr/e siesta: 36 -117976.4514 -117951.1248 -117951.2579 0.3692 -5.4153 Dipole moment in unit cell = -0.0000 0.0000 -6.1905 D Electric field for dipole correction = 0.000000 -0.000000 0.001711 Ry/Bohr/e siesta: 37 -117976.4413 -117951.2538 -117951.3867 0.4484 -5.4113 Dipole moment in unit cell = -0.0000 0.0000 -6.2408 D Electric field for dipole correction = 0.000000 -0.000000 0.001725 Ry/Bohr/e siesta: 38 -117976.3239 -117951.4936 -117951.6279 0.6001 -5.3885 Dipole moment in unit cell = -0.0000 0.0000 -6.1731 D Electric field for dipole correction = 0.000000 -0.000000 0.001706 Ry/Bohr/e siesta: 39 -117976.3433 -117952.3758 -117952.5000 0.6610 -5.3857 Dipole moment in unit cell = -0.0000 0.0000 -6.2375 D Electric field for dipole correction = 0.000000 -0.000000 0.001724 Ry/Bohr/e siesta: 40 -117976.3243 -117952.2298 -117952.3486 0.6235 -5.3765 Dipole moment in unit cell = -0.0000 0.0000 -6.3474 D Electric field for dipole correction = 0.000000 -0.000000 0.001754 Ry/Bohr/e siesta: 41 -117976.3439 -117951.3910 -117951.5145 0.5675 -5.3873 Dipole moment in unit cell = -0.0000 0.0000 -6.1002 D Electric field for dipole correction = 0.000000 -0.000000 0.001686 Ry/Bohr/e siesta: 42 -117976.3297 -117952.7841 -117952.9073 0.6306 -5.3934 Dipole moment in unit cell = -0.0000 0.0000 -6.2544 D Electric field for dipole correction = 0.000000 -0.000000 0.001729 Ry/Bohr/e siesta: 43 -117976.3100 -117952.5775 -117952.6970 0.5185 -5.3874 Dipole moment in unit cell = -0.0000 0.0000 -6.2092 D Electric field for dipole correction = 0.000000 -0.000000 0.001716 Ry/Bohr/e siesta: 44 -117976.3776 -117952.7328 -117952.8564 0.4774 -5.4074 Dipole moment in unit cell = -0.0000 0.0000 -6.2411 D Electric field for dipole correction = 0.000000 -0.000000 0.001725 Ry/Bohr/e siesta: 45 -117976.3185 -117952.5669 -117952.6884 0.4707 -5.3965 Dipole moment in unit cell = -0.0000 0.0000 -6.5430 D Electric field for dipole correction = 0.000000 -0.000000 0.001808 Ry/Bohr/e siesta: 46 -117976.4368 -117955.1464 -117955.2702 0.2379 -5.3739 Dipole moment in unit cell = -0.0000 0.0000 -6.2292 D Electric field for dipole correction = 0.000000 -0.000000 0.001722 Ry/Bohr/e siesta: 47 -117976.0202 -117958.0610 -117958.1548 0.5451 -5.2940 Dipole moment in unit cell = -0.0000 0.0000 -6.3473 D Electric field for dipole correction = 0.000000 -0.000000 0.001754 Ry/Bohr/e siesta: 48 -117976.0259 -117961.2362 -117961.3500 0.3960 -5.2778 Dipole moment in unit cell = -0.0000 0.0000 -6.5585 D Electric field for dipole correction = 0.000000 -0.000000 0.001813 Ry/Bohr/e siesta: 49 -117976.1507 -117963.4638 -117963.5765 0.1835 -5.2835 Dipole moment in unit cell = -0.0000 0.0000 -6.5871 D Electric field for dipole correction = 0.000000 -0.000000 0.001821 Ry/Bohr/e siesta: 50 -117975.9634 -117967.3304 -117967.4402 0.2367 -5.2172 Dipole moment in unit cell = -0.0000 0.0000 -6.7770 D Electric field for dipole correction = 0.000000 -0.000000 0.001873 Ry/Bohr/e siesta: 51 -117975.9534 -117967.2935 -117967.4042 0.1566 -5.2205 Dipole moment in unit cell = -0.0000 0.0000 -6.8162 D Electric field for dipole correction = 0.000000 -0.000000 0.001884 Ry/Bohr/e siesta: 52 -117975.9085 -117968.5204 -117968.6287 0.1478 -5.2070 Dipole moment in unit cell = -0.0000 0.0000 -6.8075 D Electric field for dipole correction = 0.000000 -0.000000 0.001882 Ry/Bohr/e siesta: 53 -117975.8457 -117968.8313 -117968.9364 0.1419 -5.1860 Dipole moment in unit cell = -0.0000 0.0000 -6.8277 D Electric field for dipole correction = 0.000000 -0.000000 0.001887 Ry/Bohr/e siesta: 54 -117975.8341 -117969.1965 -117969.3025 0.1382 -5.1767 Dipole moment in unit cell = -0.0000 0.0000 -6.8969 D Electric field for dipole correction = 0.000000 -0.000000 0.001906 Ry/Bohr/e siesta: 55 -117975.8424 -117970.0022 -117970.1088 0.1331 -5.1720 Dipole moment in unit cell = -0.0000 0.0000 -7.0186 D Electric field for dipole correction = 0.000000 -0.000000 0.001940 Ry/Bohr/e siesta: 56 -117975.8584 -117970.8496 -117970.9553 0.1260 -5.1609 Dipole moment in unit cell = -0.0000 0.0000 -7.0960 D Electric field for dipole correction = 0.000000 -0.000000 0.001961 Ry/Bohr/e siesta: 57 -117975.8281 -117971.1946 -117971.2994 0.1207 -5.1391 Dipole moment in unit cell = -0.0000 0.0000 -7.1682 D Electric field for dipole correction = 0.000000 -0.000000 0.001981 Ry/Bohr/e siesta: 58 -117975.8164 -117970.9577 -117971.0632 0.1209 -5.1307 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: 59 -117975.8027 -117971.2164 -117971.3218 0.1159 -5.1111 Dipole moment in unit cell = -0.0000 0.0000 -7.2705 D Electric field for dipole correction = 0.000000 -0.000000 0.002010 Ry/Bohr/e siesta: 60 -117975.7966 -117971.5110 -117971.6161 0.1138 -5.1077 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: 61 -117975.8048 -117972.0448 -117972.1505 0.1092 -5.0975 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: 62 -117975.8136 -117972.4094 -117972.5132 0.1059 -5.0931 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: 63 -117975.8057 -117972.3611 -117972.4641 0.1069 -5.0914 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: 64 -117975.7946 -117971.8440 -117971.9474 0.1090 -5.0905 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: 65 -117975.7941 -117972.0996 -117972.2027 0.1073 -5.0861 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: 66 -117975.8001 -117972.0433 -117972.1463 0.1085 -5.0929 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: 67 -117975.8056 -117972.1975 -117972.3001 0.1066 -5.0851 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: 68 -117975.8087 -117972.0584 -117972.1613 0.1088 -5.0960 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: 69 -117975.7894 -117972.6891 -117972.7919 0.1018 -5.0817 Dipole moment in unit cell = -0.0000 0.0000 -7.3268 D Electric field for dipole correction = 0.000000 -0.000000 0.002025 Ry/Bohr/e siesta: 70 -117975.7989 -117973.5002 -117973.6030 0.0942 -5.0698 Dipole moment in unit cell = -0.0000 0.0000 -7.3348 D Electric field for dipole correction = 0.000000 -0.000000 0.002027 Ry/Bohr/e siesta: 71 -117975.7925 -117972.8941 -117972.9960 0.1003 -5.0829 Dipole moment in unit cell = -0.0000 0.0000 -7.3023 D Electric field for dipole correction = 0.000000 -0.000000 0.002018 Ry/Bohr/e siesta: 72 -117975.7964 -117972.4075 -117972.5098 0.1044 -5.0959 Dipole moment in unit cell = -0.0000 0.0000 -7.3084 D Electric field for dipole correction = 0.000000 -0.000000 0.002020 Ry/Bohr/e siesta: 73 -117975.8064 -117973.3430 -117973.4459 0.0976 -5.0879 Dipole moment in unit cell = -0.0000 0.0000 -7.3625 D Electric field for dipole correction = 0.000000 -0.000000 0.002035 Ry/Bohr/e siesta: 74 -117975.7903 -117973.2607 -117973.3630 0.0997 -5.0787 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: 75 -117975.8022 -117972.5085 -117972.6117 0.1024 -5.0928 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: 76 -117975.7845 -117973.1157 -117973.2179 0.0968 -5.0721 Dipole moment in unit cell = -0.0000 0.0000 -7.2830 D Electric field for dipole correction = 0.000000 -0.000000 0.002013 Ry/Bohr/e siesta: 77 -117975.7897 -117972.6401 -117972.7427 0.1036 -5.0916 Dipole moment in unit cell = -0.0000 0.0000 -7.3383 D Electric field for dipole correction = 0.000000 -0.000000 0.002028 Ry/Bohr/e siesta: 78 -117975.7848 -117972.9346 -117973.0362 0.1008 -5.0797 Dipole moment in unit cell = -0.0000 0.0000 -7.3881 D Electric field for dipole correction = 0.000000 -0.000000 0.002042 Ry/Bohr/e siesta: 79 -117975.7861 -117973.0030 -117973.1054 0.0994 -5.0704 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: 80 -117975.7890 -117972.9154 -117973.0178 0.1005 -5.0740 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: 81 -117975.7927 -117973.5507 -117973.6531 0.0938 -5.0615 Dipole moment in unit cell = -0.0000 0.0000 -7.3925 D Electric field for dipole correction = 0.000000 -0.000000 0.002043 Ry/Bohr/e siesta: 82 -117975.7838 -117972.1294 -117972.2313 0.1048 -5.0687 Dipole moment in unit cell = -0.0000 0.0000 -7.3851 D Electric field for dipole correction = 0.000000 -0.000000 0.002041 Ry/Bohr/e siesta: 83 -117975.7856 -117973.5024 -117973.6066 0.0952 -5.0619 Dipole moment in unit cell = -0.0000 0.0000 -7.3739 D Electric field for dipole correction = 0.000000 -0.000000 0.002038 Ry/Bohr/e siesta: 84 -117975.7893 -117972.9138 -117973.0158 0.1003 -5.0764 Dipole moment in unit cell = -0.0000 0.0000 -7.4125 D Electric field for dipole correction = 0.000000 -0.000000 0.002049 Ry/Bohr/e siesta: 85 -117975.7825 -117972.9423 -117973.0448 0.1009 -5.0696 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: 86 -117975.7833 -117973.1388 -117973.2418 0.0990 -5.0680 Dipole moment in unit cell = -0.0000 0.0000 -7.3994 D Electric field for dipole correction = 0.000000 -0.000000 0.002045 Ry/Bohr/e siesta: 87 -117975.7839 -117972.8347 -117972.9373 0.1005 -5.0703 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: 88 -117975.7771 -117972.6746 -117972.7770 0.1013 -5.0774 Dipole moment in unit cell = -0.0000 0.0000 -7.3786 D Electric field for dipole correction = 0.000000 -0.000000 0.002039 Ry/Bohr/e siesta: 89 -117975.7806 -117972.7269 -117972.8288 0.1025 -5.0745 Dipole moment in unit cell = -0.0000 0.0000 -7.3689 D Electric field for dipole correction = 0.000000 -0.000000 0.002037 Ry/Bohr/e siesta: 90 -117975.7781 -117972.9585 -117973.0607 0.0984 -5.0719 Dipole moment in unit cell = -0.0000 0.0000 -7.4103 D Electric field for dipole correction = 0.000000 -0.000000 0.002048 Ry/Bohr/e siesta: 91 -117975.7796 -117972.9630 -117973.0657 0.0989 -5.0658 Dipole moment in unit cell = -0.0000 0.0000 -7.4021 D Electric field for dipole correction = 0.000000 -0.000000 0.002046 Ry/Bohr/e siesta: 92 -117975.7851 -117973.2028 -117973.3053 0.0965 -5.0632 Dipole moment in unit cell = -0.0000 0.0000 -7.4324 D Electric field for dipole correction = 0.000000 -0.000000 0.002054 Ry/Bohr/e siesta: 93 -117975.7830 -117971.7222 -117971.8243 0.1077 -5.0651 Dipole moment in unit cell = -0.0000 0.0000 -7.3760 D Electric field for dipole correction = 0.000000 -0.000000 0.002039 Ry/Bohr/e siesta: 94 -117975.7816 -117973.2185 -117973.3222 0.0971 -5.0650 Dipole moment in unit cell = -0.0000 0.0000 -7.3216 D Electric field for dipole correction = 0.000000 -0.000000 0.002024 Ry/Bohr/e siesta: 95 -117975.7996 -117972.7727 -117972.8748 0.1016 -5.0897 Dipole moment in unit cell = -0.0000 0.0000 -7.4219 D Electric field for dipole correction = 0.000000 -0.000000 0.002051 Ry/Bohr/e siesta: 96 -117975.7801 -117972.8049 -117972.9075 0.1017 -5.0681 Dipole moment in unit cell = -0.0000 0.0000 -7.4168 D Electric field for dipole correction = 0.000000 -0.000000 0.002050 Ry/Bohr/e siesta: 97 -117975.7806 -117973.2086 -117973.3117 0.0984 -5.0653 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: 98 -117975.7593 -117974.4728 -117974.5755 0.1012 -5.0412 Dipole moment in unit cell = -0.0000 0.0000 -7.3888 D Electric field for dipole correction = 0.000000 -0.000000 0.002042 Ry/Bohr/e siesta: 99 -117975.7781 -117972.8859 -117972.9888 0.0999 -5.0702 Dipole moment in unit cell = -0.0000 0.0000 -7.4297 D Electric field for dipole correction = 0.000000 -0.000000 0.002054 Ry/Bohr/e siesta: 100 -117975.7809 -117973.2391 -117973.3410 0.0974 -5.0619 Dipole moment in unit cell = -0.0000 0.0000 -7.4119 D Electric field for dipole correction = 0.000000 -0.000000 0.002049 Ry/Bohr/e siesta: 101 -117975.7768 -117973.3738 -117973.4766 0.0944 -5.0613 Dipole moment in unit cell = -0.0000 0.0000 -7.3618 D Electric field for dipole correction = 0.000000 -0.000000 0.002035 Ry/Bohr/e siesta: 102 -117975.7837 -117973.1327 -117973.2357 0.0997 -5.0747 Dipole moment in unit cell = -0.0000 0.0000 -7.4367 D Electric field for dipole correction = 0.000000 -0.000000 0.002056 Ry/Bohr/e siesta: 103 -117975.7806 -117973.3985 -117973.5013 0.0952 -5.0587 Dipole moment in unit cell = -0.0000 0.0000 -7.4865 D Electric field for dipole correction = 0.000000 -0.000000 0.002069 Ry/Bohr/e siesta: 104 -117975.7857 -117973.0421 -117973.1450 0.0963 -5.0488 Dipole moment in unit cell = -0.0000 0.0000 -7.4534 D Electric field for dipole correction = 0.000000 -0.000000 0.002060 Ry/Bohr/e siesta: 105 -117975.7768 -117972.8905 -117972.9933 0.0971 -5.0486 Dipole moment in unit cell = -0.0000 0.0000 -7.3930 D Electric field for dipole correction = 0.000000 -0.000000 0.002043 Ry/Bohr/e siesta: 106 -117975.7979 -117972.9387 -117973.0416 0.0991 -5.0774 Dipole moment in unit cell = -0.0000 0.0000 -7.4856 D Electric field for dipole correction = 0.000000 -0.000000 0.002069 Ry/Bohr/e siesta: 107 -117975.7817 -117972.9656 -117973.0689 0.0993 -5.0576 Dipole moment in unit cell = -0.0000 0.0000 -7.4605 D Electric field for dipole correction = 0.000000 -0.000000 0.002062 Ry/Bohr/e siesta: 108 -117975.7830 -117973.4149 -117973.5186 0.0954 -5.0571 Dipole moment in unit cell = -0.0000 0.0000 -7.4623 D Electric field for dipole correction = 0.000000 -0.000000 0.002063 Ry/Bohr/e siesta: 109 -117975.7695 -117974.7496 -117974.8527 0.0904 -5.0347 Dipole moment in unit cell = -0.0000 0.0000 -7.4495 D Electric field for dipole correction = 0.000000 -0.000000 0.002059 Ry/Bohr/e siesta: 110 -117975.7799 -117973.3931 -117973.4962 0.0946 -5.0565 Dipole moment in unit cell = -0.0000 0.0000 -7.4056 D Electric field for dipole correction = 0.000000 -0.000000 0.002047 Ry/Bohr/e siesta: 111 -117975.7961 -117974.3161 -117974.4186 0.0894 -5.0574 Dipole moment in unit cell = -0.0000 0.0000 -7.4383 D Electric field for dipole correction = 0.000000 -0.000000 0.002056 Ry/Bohr/e siesta: 112 -117975.7833 -117973.9013 -117974.0042 0.0907 -5.0536 Dipole moment in unit cell = -0.0000 0.0000 -7.3592 D Electric field for dipole correction = 0.000000 -0.000000 0.002034 Ry/Bohr/e siesta: 113 -117975.7850 -117973.7536 -117973.8569 0.0943 -5.0684 Dipole moment in unit cell = -0.0000 0.0000 -7.4179 D Electric field for dipole correction = 0.000000 -0.000000 0.002050 Ry/Bohr/e siesta: 114 -117975.7838 -117973.9075 -117974.0110 0.0886 -5.0558 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: 115 -117975.7852 -117973.9879 -117974.0920 0.0918 -5.0575 Dipole moment in unit cell = -0.0000 0.0000 -7.4901 D Electric field for dipole correction = 0.000000 -0.000000 0.002070 Ry/Bohr/e siesta: 116 -117975.7793 -117973.4684 -117973.5717 0.0922 -5.0355 Dipole moment in unit cell = -0.0000 0.0000 -7.4908 D Electric field for dipole correction = 0.000000 -0.000000 0.002070 Ry/Bohr/e siesta: 117 -117975.7776 -117974.0131 -117974.1161 0.0904 -5.0388 Dipole moment in unit cell = -0.0000 0.0000 -7.4812 D Electric field for dipole correction = 0.000000 -0.000000 0.002068 Ry/Bohr/e siesta: 118 -117975.7828 -117973.6820 -117973.7850 0.0922 -5.0462 Dipole moment in unit cell = -0.0000 0.0000 -7.4697 D Electric field for dipole correction = 0.000000 -0.000000 0.002065 Ry/Bohr/e siesta: 119 -117975.7724 -117973.8590 -117973.9622 0.0899 -5.0411 Dipole moment in unit cell = -0.0000 0.0000 -7.4657 D Electric field for dipole correction = 0.000000 -0.000000 0.002064 Ry/Bohr/e siesta: 120 -117975.7786 -117974.5775 -117974.6806 0.0859 -5.0352 Dipole moment in unit cell = -0.0000 0.0000 -7.4635 D Electric field for dipole correction = 0.000000 -0.000000 0.002063 Ry/Bohr/e siesta: 121 -117975.7791 -117974.0207 -117974.1234 0.0892 -5.0428 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: 122 -117975.7764 -117974.1711 -117974.2734 0.0890 -5.0364 Dipole moment in unit cell = -0.0000 0.0000 -7.5298 D Electric field for dipole correction = 0.000000 -0.000000 0.002081 Ry/Bohr/e siesta: 123 -117975.7684 -117975.4064 -117975.5095 0.0903 -5.0176 Dipole moment in unit cell = -0.0000 0.0000 -7.3740 D Electric field for dipole correction = 0.000000 -0.000000 0.002038 Ry/Bohr/e siesta: 124 -117975.7751 -117974.5866 -117974.6904 0.0895 -5.0487 Dipole moment in unit cell = -0.0000 0.0000 -7.4606 D Electric field for dipole correction = 0.000000 -0.000000 0.002062 Ry/Bohr/e siesta: 125 -117975.7824 -117974.4007 -117974.5037 0.0862 -5.0406 Dipole moment in unit cell = -0.0000 0.0000 -7.5445 D Electric field for dipole correction = 0.000000 -0.000000 0.002085 Ry/Bohr/e siesta: 126 -117975.7735 -117974.4651 -117974.5685 0.0868 -5.0203 Dipole moment in unit cell = -0.0000 0.0000 -7.5400 D Electric field for dipole correction = 0.000000 -0.000000 0.002084 Ry/Bohr/e siesta: 127 -117975.7746 -117974.2354 -117974.3381 0.0864 -5.0116 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: 128 -117975.7668 -117974.1210 -117974.2235 0.0866 -5.0171 Dipole moment in unit cell = -0.0000 0.0000 -7.5263 D Electric field for dipole correction = 0.000000 -0.000000 0.002080 Ry/Bohr/e siesta: 129 -117975.7831 -117974.0913 -117974.1946 0.0892 -5.0324 Dipole moment in unit cell = -0.0000 0.0000 -7.5280 D Electric field for dipole correction = 0.000000 -0.000000 0.002081 Ry/Bohr/e siesta: 130 -117975.7612 -117974.5950 -117974.6980 0.0836 -5.0163 Dipole moment in unit cell = -0.0000 0.0000 -7.6095 D Electric field for dipole correction = 0.000000 -0.000000 0.002103 Ry/Bohr/e siesta: 131 -117975.7635 -117973.5126 -117973.6155 0.0924 -5.0171 Dipole moment in unit cell = -0.0000 0.0000 -7.5221 D Electric field for dipole correction = 0.000000 -0.000000 0.002079 Ry/Bohr/e siesta: 132 -117975.7676 -117974.3938 -117974.4975 0.0859 -5.0219 Dipole moment in unit cell = -0.0000 0.0000 -7.5478 D Electric field for dipole correction = 0.000000 -0.000000 0.002086 Ry/Bohr/e siesta: 133 -117975.7686 -117975.0461 -117975.1483 0.0809 -5.0023 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: 134 -117975.7637 -117975.4432 -117975.5449 0.0835 -5.0008 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: 135 -117975.7634 -117974.9464 -117975.0493 0.0867 -5.0250 Dipole moment in unit cell = -0.0000 0.0000 -7.5620 D Electric field for dipole correction = 0.000000 -0.000000 0.002090 Ry/Bohr/e siesta: 136 -117975.7675 -117974.5704 -117974.6726 0.0846 -5.0113 Dipole moment in unit cell = -0.0000 0.0000 -7.5300 D Electric field for dipole correction = 0.000000 -0.000000 0.002081 Ry/Bohr/e siesta: 137 -117975.7649 -117974.2228 -117974.3249 0.0939 -5.0174 Dipole moment in unit cell = -0.0000 0.0000 -7.4567 D Electric field for dipole correction = 0.000000 -0.000000 0.002061 Ry/Bohr/e siesta: 138 -117975.7713 -117974.7166 -117974.8188 0.0804 -5.0247 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: 139 -117975.7807 -117974.9997 -117975.1024 0.0833 -5.0362 Dipole moment in unit cell = -0.0000 0.0000 -7.4947 D Electric field for dipole correction = 0.000000 -0.000000 0.002072 Ry/Bohr/e siesta: 140 -117975.7571 -117975.1451 -117975.2469 0.0786 -5.0069 Dipole moment in unit cell = -0.0000 0.0000 -7.4910 D Electric field for dipole correction = 0.000000 -0.000000 0.002071 Ry/Bohr/e siesta: 141 -117975.7724 -117974.6383 -117974.7403 0.0842 -5.0240 Dipole moment in unit cell = -0.0000 0.0000 -7.4546 D Electric field for dipole correction = 0.000000 -0.000000 0.002060 Ry/Bohr/e siesta: 142 -117975.7749 -117975.1249 -117975.2271 0.0802 -5.0236 Dipole moment in unit cell = -0.0000 0.0000 -7.5054 D Electric field for dipole correction = 0.000000 -0.000000 0.002075 Ry/Bohr/e siesta: 143 -117975.7727 -117974.8848 -117974.9865 0.0821 -5.0146 Dipole moment in unit cell = -0.0000 0.0000 -7.4550 D Electric field for dipole correction = 0.000000 -0.000000 0.002061 Ry/Bohr/e siesta: 144 -117975.7673 -117974.6414 -117974.7436 0.0836 -5.0395 Dipole moment in unit cell = -0.0000 0.0000 -7.4568 D Electric field for dipole correction = 0.000000 -0.000000 0.002061 Ry/Bohr/e siesta: 145 -117975.7650 -117974.8285 -117974.9310 0.0822 -5.0358 Dipole moment in unit cell = -0.0000 0.0000 -7.4264 D Electric field for dipole correction = 0.000000 -0.000000 0.002053 Ry/Bohr/e siesta: 146 -117975.7643 -117974.8638 -117974.9665 0.0824 -5.0404 Dipole moment in unit cell = -0.0000 0.0000 -7.4337 D Electric field for dipole correction = 0.000000 -0.000000 0.002055 Ry/Bohr/e siesta: 147 -117975.7630 -117974.9664 -117975.0691 0.0823 -5.0378 Dipole moment in unit cell = -0.0000 0.0000 -7.4104 D Electric field for dipole correction = 0.000000 -0.000000 0.002048 Ry/Bohr/e siesta: 148 -117975.7619 -117974.1630 -117974.2660 0.0830 -5.0412 Dipole moment in unit cell = -0.0000 0.0000 -7.3808 D Electric field for dipole correction = 0.000000 -0.000000 0.002040 Ry/Bohr/e siesta: 149 -117975.7630 -117973.9830 -117974.0847 0.0825 -5.0464 Dipole moment in unit cell = -0.0000 0.0000 -7.3906 D Electric field for dipole correction = 0.000000 -0.000000 0.002043 Ry/Bohr/e siesta: 150 -117975.7643 -117974.1169 -117974.2187 0.0837 -5.0464 Dipole moment in unit cell = -0.0000 0.0000 -7.4103 D Electric field for dipole correction = 0.000000 -0.000000 0.002048 Ry/Bohr/e siesta: 151 -117975.7575 -117974.1229 -117974.2244 0.0825 -5.0386 Dipole moment in unit cell = -0.0000 0.0000 -7.4111 D Electric field for dipole correction = 0.000000 -0.000000 0.002048 Ry/Bohr/e siesta: 152 -117975.7581 -117974.1255 -117974.2271 0.0824 -5.0388 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: 153 -117975.7588 -117974.1227 -117974.2243 0.0827 -5.0404 Dipole moment in unit cell = -0.0000 0.0000 -7.3568 D Electric field for dipole correction = 0.000000 -0.000000 0.002033 Ry/Bohr/e siesta: 154 -117975.7613 -117974.4122 -117974.5137 0.0806 -5.0445 Dipole moment in unit cell = -0.0000 0.0000 -7.3405 D Electric field for dipole correction = 0.000000 -0.000000 0.002029 Ry/Bohr/e siesta: 155 -117975.7607 -117974.7974 -117974.8983 0.0778 -5.0404 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: 156 -117975.7569 -117975.2549 -117975.3556 0.0748 -5.0370 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: 157 -117975.7572 -117975.2480 -117975.3486 0.0747 -5.0372 Dipole moment in unit cell = -0.0000 0.0000 -7.2454 D Electric field for dipole correction = 0.000000 -0.000000 0.002003 Ry/Bohr/e siesta: 158 -117975.7466 -117975.6003 -117975.7010 0.0716 -5.0376 Dipole moment in unit cell = -0.0000 0.0000 -7.2463 D Electric field for dipole correction = 0.000000 -0.000000 0.002003 Ry/Bohr/e siesta: 159 -117975.7476 -117975.5112 -117975.6124 0.0719 -5.0383 Dipole moment in unit cell = -0.0000 0.0000 -7.2481 D Electric field for dipole correction = 0.000000 -0.000000 0.002003 Ry/Bohr/e siesta: 160 -117975.7485 -117975.6402 -117975.7412 0.0718 -5.0391 Dipole moment in unit cell = -0.0000 0.0000 -7.3716 D Electric field for dipole correction = 0.000000 -0.000000 0.002038 Ry/Bohr/e siesta: 161 -117975.7344 -117975.8776 -117975.9789 0.0709 -5.0035 Dipole moment in unit cell = -0.0000 0.0000 -7.3825 D Electric field for dipole correction = 0.000000 -0.000000 0.002041 Ry/Bohr/e siesta: 162 -117975.7337 -117975.7531 -117975.8538 0.0700 -4.9982 Dipole moment in unit cell = -0.0000 0.0000 -7.3438 D Electric field for dipole correction = 0.000000 -0.000000 0.002030 Ry/Bohr/e siesta: 163 -117975.7367 -117975.4726 -117975.5734 0.0699 -4.9977 Dipole moment in unit cell = -0.0000 0.0000 -7.3425 D Electric field for dipole correction = 0.000000 -0.000000 0.002029 Ry/Bohr/e siesta: 164 -117975.7357 -117975.4833 -117975.5842 0.0683 -4.9973 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: 165 -117975.7272 -117975.6808 -117975.7816 0.0656 -4.9976 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: 166 -117975.7304 -117975.2693 -117975.3702 0.0695 -5.0070 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: 167 -117975.7274 -117974.7090 -117974.8105 0.0761 -5.0152 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: 168 -117975.7278 -117974.7050 -117974.8062 0.0760 -5.0151 Dipole moment in unit cell = -0.0000 0.0000 -7.3044 D Electric field for dipole correction = 0.000000 -0.000000 0.002019 Ry/Bohr/e siesta: 169 -117975.7266 -117975.0401 -117975.1413 0.0739 -5.0116 Dipole moment in unit cell = -0.0000 0.0000 -7.2075 D Electric field for dipole correction = 0.000000 -0.000000 0.001992 Ry/Bohr/e siesta: 170 -117975.7204 -117976.4185 -117976.5197 0.0631 -4.9993 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: 171 -117975.7071 -117977.0298 -117977.1301 0.0582 -4.9864 Dipole moment in unit cell = -0.0000 0.0000 -7.0599 D Electric field for dipole correction = 0.000000 -0.000000 0.001951 Ry/Bohr/e siesta: 172 -117975.7029 -117977.1284 -117977.2284 0.0570 -4.9839 Dipole moment in unit cell = -0.0000 0.0000 -6.8024 D Electric field for dipole correction = 0.000000 -0.000000 0.001880 Ry/Bohr/e siesta: 173 -117975.6804 -117977.5954 -117977.6953 0.0436 -4.9909 Dipole moment in unit cell = -0.0000 0.0000 -6.7361 D Electric field for dipole correction = 0.000000 -0.000000 0.001862 Ry/Bohr/e siesta: 174 -117975.6819 -117976.9913 -117977.0900 0.0441 -5.0018 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: 175 -117975.6844 -117976.9801 -117977.0788 0.0396 -5.0205 Dipole moment in unit cell = -0.0000 0.0000 -6.6313 D Electric field for dipole correction = 0.000000 -0.000000 0.001833 Ry/Bohr/e siesta: 176 -117975.6867 -117976.9701 -117977.0688 0.0390 -5.0325 Dipole moment in unit cell = -0.0000 0.0000 -6.5588 D Electric field for dipole correction = 0.000000 -0.000000 0.001813 Ry/Bohr/e siesta: 177 -117975.6817 -117976.8187 -117976.9176 0.0316 -5.0285 Dipole moment in unit cell = -0.0000 0.0000 -6.5608 D Electric field for dipole correction = 0.000000 -0.000000 0.001813 Ry/Bohr/e siesta: 178 -117975.6790 -117977.2249 -117977.3228 0.0245 -5.0124 Dipole moment in unit cell = -0.0000 0.0000 -6.5745 D Electric field for dipole correction = 0.000000 -0.000000 0.001817 Ry/Bohr/e siesta: 179 -117975.6774 -117976.8354 -117976.9324 0.0221 -4.9990 Dipole moment in unit cell = -0.0000 0.0000 -6.6053 D Electric field for dipole correction = 0.000000 -0.000000 0.001826 Ry/Bohr/e siesta: 180 -117975.6771 -117976.5812 -117976.6773 0.0177 -4.9826 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: 181 -117975.6775 -117976.4210 -117976.5164 0.0171 -4.9838 Dipole moment in unit cell = -0.0000 0.0000 -6.5735 D Electric field for dipole correction = 0.000000 -0.000000 0.001817 Ry/Bohr/e siesta: 182 -117975.6773 -117975.9046 -117975.9998 0.0139 -4.9989 Dipole moment in unit cell = -0.0000 0.0000 -6.6110 D Electric field for dipole correction = 0.000000 -0.000000 0.001827 Ry/Bohr/e siesta: 183 -117975.6771 -117976.1109 -117976.2059 0.0090 -4.9954 Dipole moment in unit cell = -0.0000 0.0000 -6.5917 D Electric field for dipole correction = 0.000000 -0.000000 0.001822 Ry/Bohr/e siesta: 184 -117975.6770 -117976.1333 -117976.2284 0.0072 -4.9960 Dipole moment in unit cell = -0.0000 0.0000 -6.6016 D Electric field for dipole correction = 0.000000 -0.000000 0.001825 Ry/Bohr/e siesta: 185 -117975.6765 -117975.9154 -117976.0105 0.0077 -4.9977 Dipole moment in unit cell = -0.0000 0.0000 -6.6351 D Electric field for dipole correction = 0.000000 -0.000000 0.001834 Ry/Bohr/e siesta: 186 -117975.6761 -117975.9459 -117976.0411 0.0058 -4.9932 Dipole moment in unit cell = -0.0000 0.0000 -6.6863 D Electric field for dipole correction = 0.000000 -0.000000 0.001848 Ry/Bohr/e siesta: 187 -117975.6743 -117975.8839 -117975.9791 0.0065 -4.9941 Dipole moment in unit cell = -0.0000 0.0000 -6.6927 D Electric field for dipole correction = 0.000000 -0.000000 0.001850 Ry/Bohr/e siesta: 188 -117975.6741 -117975.9158 -117976.0115 0.0044 -4.9932 Dipole moment in unit cell = -0.0000 0.0000 -6.7134 D Electric field for dipole correction = 0.000000 -0.000000 0.001856 Ry/Bohr/e siesta: 189 -117975.6728 -117975.7092 -117975.8049 0.0060 -4.9947 Dipole moment in unit cell = -0.0000 0.0000 -6.7089 D Electric field for dipole correction = 0.000000 -0.000000 0.001854 Ry/Bohr/e siesta: 190 -117975.6728 -117975.7067 -117975.8029 0.0052 -4.9942 Dipole moment in unit cell = -0.0000 0.0000 -6.7002 D Electric field for dipole correction = 0.000000 -0.000000 0.001852 Ry/Bohr/e siesta: 191 -117975.6729 -117975.7280 -117975.8242 0.0025 -4.9937 Dipole moment in unit cell = -0.0000 0.0000 -6.6988 D Electric field for dipole correction = 0.000000 -0.000000 0.001852 Ry/Bohr/e siesta: 192 -117975.6729 -117975.7319 -117975.8280 0.0025 -4.9941 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: 193 -117975.6729 -117975.6751 -117975.7713 0.0018 -4.9935 Dipole moment in unit cell = -0.0000 0.0000 -6.6907 D Electric field for dipole correction = 0.000000 -0.000000 0.001849 Ry/Bohr/e siesta: 194 -117975.6730 -117975.6731 -117975.7693 0.0016 -4.9935 Dipole moment in unit cell = -0.0000 0.0000 -6.6841 D Electric field for dipole correction = 0.000000 -0.000000 0.001847 Ry/Bohr/e siesta: 195 -117975.6730 -117975.6564 -117975.7525 0.0016 -4.9941 Dipole moment in unit cell = -0.0000 0.0000 -6.6826 D Electric field for dipole correction = 0.000000 -0.000000 0.001847 Ry/Bohr/e siesta: 196 -117975.6730 -117975.6426 -117975.7387 0.0016 -4.9940 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: 197 -117975.6730 -117975.6303 -117975.7265 0.0014 -4.9940 Dipole moment in unit cell = -0.0000 0.0000 -6.6753 D Electric field for dipole correction = 0.000000 -0.000000 0.001845 Ry/Bohr/e siesta: 198 -117975.6731 -117975.6034 -117975.6995 0.0010 -4.9946 Dipole moment in unit cell = -0.0000 0.0000 -6.6751 D Electric field for dipole correction = 0.000000 -0.000000 0.001845 Ry/Bohr/e siesta: 199 -117975.6731 -117975.6046 -117975.7007 0.0009 -4.9945 Dipole moment in unit cell = -0.0000 0.0000 -6.6758 D Electric field for dipole correction = 0.000000 -0.000000 0.001845 Ry/Bohr/e siesta: 200 -117975.6731 -117975.6246 -117975.7207 0.0006 -4.9941 Dipole moment in unit cell = -0.0000 0.0000 -6.6741 D Electric field for dipole correction = 0.000000 -0.000000 0.001845 Ry/Bohr/e siesta: 201 -117975.6732 -117975.6432 -117975.7393 0.0005 -4.9943 Dipole moment in unit cell = -0.0000 0.0000 -6.6745 D Electric field for dipole correction = 0.000000 -0.000000 0.001845 Ry/Bohr/e siesta: E_KS(eV) = -117975.6468 siesta: E_KS - E_eggbox = -117975.6468 siesta: Atomic forces (eV/Ang): 1 -0.331610 0.131443 0.697509 2 0.008939 -0.029520 0.293651 3 0.021555 0.022335 0.302647 4 0.123476 -0.112637 0.469949 5 0.007176 -0.015200 0.273047 6 -0.017777 -0.007042 0.290782 7 0.057944 -0.014433 0.349659 8 -0.011299 -0.002757 0.282507 9 0.564300 0.572704 1.893685 10 -0.001354 -0.021394 0.320339 11 -0.025777 0.032108 0.312798 12 -0.222340 -0.687213 1.300312 13 0.127008 -0.030984 0.103771 14 0.022570 0.019200 0.109117 15 -0.664681 -0.358959 -0.062022 16 -0.016901 0.057221 0.099019 17 0.587398 -0.701558 -0.450498 18 -0.009457 0.450276 0.023394 19 -0.014311 -0.015401 0.076871 20 0.583001 0.039772 -0.289804 21 0.005963 -0.059985 0.078687 22 -0.933447 1.041247 -1.857110 23 0.003486 0.019608 0.101346 24 -0.086851 0.055469 0.047559 25 -0.019607 0.014301 -0.071845 26 -0.000689 -0.002099 -0.054947 27 0.093244 0.046479 -0.003133 28 -0.005190 -0.008036 -0.085392 29 -0.075803 0.045501 -0.006011 30 -0.000040 -0.053482 -0.020650 31 0.002452 0.002643 -0.082215 32 -0.027240 0.023722 -0.048283 33 -0.005372 0.015564 -0.078336 34 0.009712 -0.035601 0.080657 35 0.006163 -0.004211 -0.092954 36 0.012318 0.010781 -0.077520 37 -0.009658 -0.041243 0.021665 38 0.014260 0.001010 0.018582 39 0.004500 -0.013351 -0.100627 40 0.001096 -0.008737 0.027581 41 0.005855 -0.031006 0.006461 42 -0.019085 -0.005181 0.016986 43 -0.000471 -0.033714 0.018063 44 -0.007897 -0.061773 0.018878 45 0.004087 -0.027971 0.022487 46 -0.007859 -0.037302 -0.020741 47 -0.010348 -0.026577 0.001426 48 0.007883 -0.023763 0.025987 49 -0.001728 0.007068 -0.037134 50 -0.005392 -0.003273 -0.031439 51 -0.004368 0.000553 -0.052470 52 -0.002969 0.007693 -0.032050 53 0.006604 -0.000929 -0.045165 54 0.009720 -0.002029 -0.034735 55 0.000734 0.004651 -0.029960 56 0.005629 0.016317 -0.020841 57 -0.007998 -0.001274 -0.065508 58 -0.010150 0.004779 -0.075008 59 0.000402 0.001810 -0.040658 60 0.000920 0.013598 -0.065957 61 -0.005451 -0.005510 0.068588 62 -0.001527 -0.016771 0.067159 63 0.002145 -0.010823 0.061295 64 -0.007927 -0.016350 0.069837 65 0.012024 -0.010653 0.066675 66 0.016582 -0.017587 0.085547 67 -0.005916 0.004488 -0.021173 68 0.000776 -0.008692 -0.026224 69 0.012478 -0.003170 -0.015908 70 0.003058 -0.003228 -0.028854 71 -0.002875 0.005262 -0.027008 72 -0.001103 0.010178 -0.039625 73 0.000576 0.008481 -0.044832 74 -0.001616 0.011009 -0.043817 75 0.002620 0.009745 -0.042523 76 0.005651 0.011391 -0.040461 77 0.001243 0.008800 -0.047537 78 0.000856 0.009713 -0.051154 79 0.001217 -0.002688 -0.010187 80 0.000534 -0.001748 -0.006950 81 -0.001319 -0.003485 -0.012979 82 -0.001075 -0.001739 -0.006375 83 0.002884 -0.003907 -0.005684 84 0.002079 -0.005059 0.001497 85 0.001121 0.035185 0.094037 86 0.001643 0.034002 0.094256 87 -0.002189 0.040550 0.100332 88 -0.004000 0.033862 0.100367 89 -0.001094 0.032928 0.099624 90 -0.000608 0.033183 0.098104 91 0.000775 -0.014103 -0.089590 92 0.000051 -0.018246 -0.101831 93 0.000760 -0.015690 -0.097438 94 0.001351 -0.020526 -0.102466 95 -0.002468 -0.016823 -0.098929 96 -0.001945 -0.013628 -0.098494 97 0.000322 0.022097 0.154409 98 0.001016 0.021773 0.155844 99 -0.000461 0.022760 0.155728 100 0.000225 0.022476 0.155542 101 0.000667 0.021681 0.155595 102 0.000373 0.021908 0.155410 103 0.002082 -0.017590 0.015470 104 0.002098 -0.018350 0.015854 105 -0.001044 -0.017363 0.013748 106 -0.000659 -0.018036 0.013428 107 -0.000659 -0.016209 0.014948 108 -0.000282 -0.017393 0.016798 109 -0.000327 -0.169958 -0.169132 110 0.000628 -0.169089 -0.170037 111 0.000269 -0.169112 -0.169377 112 -0.000318 -0.168449 -0.169585 113 -0.001003 -0.168341 -0.170414 114 -0.001224 -0.169127 -0.169986 115 -0.000468 0.069562 -0.202800 116 -0.001073 0.070437 -0.202479 117 -0.000421 0.069326 -0.201655 118 -0.000799 0.068342 -0.203326 119 0.000592 0.066753 -0.203260 120 0.000008 0.070201 -0.202070 121 -0.000102 0.066818 -0.340525 122 -0.000346 0.066443 -0.337997 123 0.000064 0.067715 -0.334966 124 0.000325 0.067439 -0.334747 125 -0.000077 0.066250 -0.348375 126 0.000205 0.065027 -0.349234 127 -0.000025 -0.030220 -0.206076 128 -0.000025 -0.030707 -0.208488 129 0.000049 -0.031059 -0.211017 130 -0.000020 -0.031129 -0.210698 131 -0.000013 -0.029092 -0.197764 132 -0.000024 -0.029127 -0.196862 133 0.238222 -0.356045 -0.322585 ---------------------------------------- Tot 0.007809 -0.451826 -1.110996 ---------------------------------------- Max 1.893685 Res 0.213244 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.893685 constrained Stress-tensor-Voigt (kbar): -25.41 -24.53 -15.49 0.31 0.13 -0.18 (Free)E + p*V (eV/cell) -117903.5785 Target enthalpy (eV/cell) -117975.7428 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 1.848 -0.032 1.656 1.901 1.662 -0.080 -0.138 -0.080 0.007 0.006 0.004 0.006 0.007 2 6.754 1.844 -0.027 1.644 1.917 1.640 -0.078 -0.139 -0.076 0.007 0.006 0.004 0.006 0.007 3 6.753 1.844 -0.027 1.647 1.911 1.642 -0.077 -0.139 -0.077 0.007 0.006 0.004 0.006 0.007 4 6.762 1.844 -0.028 1.647 1.914 1.653 -0.079 -0.140 -0.077 0.007 0.006 0.003 0.006 0.007 5 6.746 1.845 -0.026 1.632 1.915 1.641 -0.076 -0.139 -0.076 0.007 0.006 0.004 0.006 0.007 6 6.751 1.845 -0.027 1.632 1.902 1.660 -0.077 -0.137 -0.077 0.007 0.006 0.004 0.006 0.007 7 6.759 1.843 -0.027 1.632 1.915 1.663 -0.077 -0.141 -0.078 0.007 0.006 0.004 0.006 0.007 8 6.750 1.845 -0.027 1.634 1.918 1.642 -0.077 -0.139 -0.076 0.007 0.006 0.004 0.006 0.007 9 6.772 1.858 -0.042 1.685 1.806 1.713 -0.088 -0.101 -0.092 0.008 0.007 0.004 0.007 0.009 10 6.754 1.844 -0.027 1.649 1.915 1.638 -0.078 -0.139 -0.076 0.007 0.006 0.004 0.006 0.007 11 6.754 1.844 -0.027 1.654 1.906 1.640 -0.078 -0.138 -0.077 0.007 0.006 0.004 0.006 0.007 12 6.758 1.855 -0.037 1.672 1.845 1.670 -0.084 -0.113 -0.080 0.008 0.006 0.004 0.006 0.007 25 6.815 1.859 -0.044 1.758 1.766 1.757 -0.104 -0.112 -0.102 0.007 0.008 0.006 0.008 0.007 26 6.813 1.860 -0.043 1.760 1.760 1.756 -0.103 -0.111 -0.102 0.007 0.008 0.006 0.008 0.007 27 6.819 1.858 -0.043 1.760 1.771 1.755 -0.104 -0.112 -0.102 0.007 0.008 0.006 0.008 0.007 28 6.814 1.860 -0.043 1.761 1.763 1.754 -0.104 -0.112 -0.102 0.007 0.008 0.006 0.008 0.007 29 6.819 1.858 -0.043 1.759 1.776 1.752 -0.104 -0.112 -0.102 0.007 0.008 0.005 0.008 0.007 30 6.818 1.859 -0.043 1.761 1.771 1.753 -0.104 -0.112 -0.102 0.007 0.008 0.006 0.008 0.007 31 6.811 1.859 -0.043 1.759 1.761 1.754 -0.103 -0.111 -0.102 0.007 0.008 0.006 0.008 0.007 32 6.814 1.858 -0.043 1.754 1.774 1.752 -0.103 -0.112 -0.102 0.007 0.008 0.006 0.008 0.007 33 6.810 1.859 -0.043 1.760 1.759 1.753 -0.103 -0.111 -0.101 0.007 0.008 0.006 0.008 0.007 34 6.819 1.856 -0.043 1.755 1.783 1.751 -0.103 -0.112 -0.102 0.007 0.008 0.005 0.008 0.007 35 6.811 1.859 -0.043 1.758 1.762 1.755 -0.103 -0.111 -0.102 0.007 0.008 0.006 0.008 0.007 36 6.811 1.859 -0.043 1.756 1.763 1.755 -0.103 -0.111 -0.102 0.007 0.008 0.006 0.008 0.007 49 6.821 1.855 -0.042 1.767 1.756 1.765 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 50 6.821 1.855 -0.042 1.768 1.753 1.766 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 51 6.822 1.854 -0.042 1.767 1.759 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 1.754 1.766 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 53 6.822 1.855 -0.042 1.767 1.757 1.764 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 54 6.821 1.855 -0.042 1.768 1.755 1.765 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 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 6.823 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 57 6.823 1.855 -0.042 1.765 1.759 1.766 -0.105 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 58 6.823 1.855 -0.042 1.765 1.761 1.766 -0.105 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 59 6.824 1.856 -0.043 1.766 1.761 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 1.763 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 1.770 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.829 1.855 -0.043 1.770 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 77 6.829 1.855 -0.043 1.770 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 1.770 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 1.768 -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 6.783 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.783 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.783 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 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 6.783 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.783 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.108 0.292 0.262 1.954 1.975 1.959 1.976 1.946 0.011 0.009 0.011 0.009 0.011 0.229 0.234 0.230 14 11.107 0.292 0.265 1.949 1.974 1.956 1.975 1.946 0.011 0.010 0.011 0.010 0.012 0.230 0.235 0.231 15 11.110 0.291 0.260 1.957 1.976 1.962 1.978 1.953 0.010 0.008 0.010 0.008 0.010 0.230 0.235 0.223 16 11.109 0.293 0.263 1.949 1.975 1.957 1.975 1.948 0.011 0.009 0.011 0.009 0.012 0.230 0.235 0.231 17 11.127 0.265 0.290 1.958 1.972 1.960 1.979 1.955 0.010 0.009 0.009 0.008 0.010 0.236 0.242 0.224 18 11.109 0.294 0.259 1.951 1.977 1.961 1.975 1.953 0.010 0.008 0.010 0.009 0.011 0.223 0.235 0.232 19 11.109 0.293 0.263 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 11.126 0.282 0.276 1.957 1.977 1.962 1.973 1.952 0.010 0.008 0.010 0.009 0.010 0.229 0.240 0.232 21 11.112 0.295 0.263 1.948 1.975 1.957 1.975 1.950 0.011 0.009 0.011 0.010 0.012 0.232 0.236 0.230 22 11.137 0.190 0.363 1.959 1.975 1.944 1.972 1.960 0.011 0.008 0.009 0.008 0.011 0.227 0.256 0.244 23 11.107 0.292 0.264 1.949 1.974 1.958 1.974 1.946 0.011 0.010 0.011 0.010 0.012 0.229 0.235 0.230 24 11.116 0.298 0.260 1.955 1.975 1.958 1.975 1.945 0.011 0.009 0.011 0.009 0.011 0.229 0.237 0.232 37 11.153 0.314 0.250 1.972 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 0.314 0.251 1.971 1.979 1.970 1.978 1.970 0.007 0.005 0.007 0.006 0.007 0.232 0.224 0.232 39 11.149 0.307 0.254 1.971 1.979 1.970 1.979 1.970 0.007 0.005 0.007 0.005 0.007 0.233 0.222 0.233 40 11.153 0.314 0.250 1.971 1.979 1.970 1.978 1.971 0.007 0.005 0.007 0.006 0.007 0.232 0.224 0.232 41 11.152 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 0.224 0.233 42 11.153 0.314 0.250 1.971 1.979 1.970 1.979 1.971 0.007 0.005 0.007 0.005 0.007 0.232 0.224 0.232 43 11.154 0.316 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 0.234 44 11.154 0.314 0.250 1.972 1.978 1.970 1.977 1.971 0.006 0.006 0.008 0.006 0.007 0.232 0.223 0.234 45 11.154 0.314 0.250 1.972 1.978 1.970 1.978 1.972 0.006 0.006 0.008 0.006 0.007 0.232 0.223 0.233 46 11.151 0.311 0.251 1.972 1.978 1.970 1.978 1.971 0.006 0.006 0.007 0.006 0.007 0.232 0.222 0.234 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 11.153 0.314 0.250 1.972 1.978 1.970 1.978 1.971 0.006 0.006 0.007 0.006 0.007 0.232 0.223 0.233 61 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 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 11.166 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 0.321 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 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 11.165 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 0.231 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 0.338 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 71 11.170 0.337 0.234 1.975 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.227 0.231 72 11.170 0.337 0.234 1.975 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.227 0.230 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 1.975 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 0.232 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 0.372 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 0.372 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 0.213 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 0.200 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 2.630 1.808 0.005 0.163 0.266 0.137 0.017 0.041 0.009 0.034 0.048 0.035 0.041 0.024 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1160 MB siesta: ============================== Begin CG move = 1 ============================== outcoor: Atomic coordinates (fractional): 0.48350260 0.42111735 0.37171353 1 1 O 0.48440651 0.92075996 0.37150864 1 2 O 0.98444305 0.17051586 0.37203439 1 3 O 0.98468881 0.67021535 0.37213330 1 4 O 0.65101459 0.17044048 0.37213704 1 5 O 0.65096399 0.67045234 0.37216589 1 6 O 0.81777239 0.42078922 0.37157005 1 7 O 0.81760139 0.92079348 0.37154328 1 8 O 0.15247647 0.42205154 0.37237909 1 9 O 0.15101704 0.92073998 0.37157576 1 10 O 0.31768963 0.17054279 0.37214156 1 11 O 0.31719389 0.66894886 0.37262623 1 12 O 0.65133455 0.33703733 0.36374142 2 13 Zn 0.65106842 0.83713552 0.36373379 2 14 Zn 0.98264541 0.33639725 0.36366545 2 15 Zn 0.98429737 0.83730454 0.36375375 2 16 Zn 0.31918548 0.33556145 0.36345323 2 17 Zn 0.31766703 0.83811504 0.36370191 2 18 Zn 0.48437759 0.08781074 0.36360952 2 19 Zn 0.48591330 0.58794196 0.36341925 2 20 Zn 0.15112302 0.08764473 0.36361545 2 21 Zn 0.14869676 0.59008107 0.36261761 2 22 Zn 0.81765828 0.08781718 0.36363119 2 23 Zn 0.81742968 0.58791220 0.36359437 2 24 Zn 0.65101462 0.32901989 0.32110580 1 25 O 0.65106015 0.82893414 0.32110800 1 26 O 0.98462712 0.32934745 0.32120713 1 27 O 0.98438891 0.82917984 0.32116117 1 28 O 0.31754475 0.32911395 0.32114594 1 29 O 0.31774806 0.82891450 0.32114836 1 30 O 0.48440445 0.08116318 0.32074241 1 31 O 0.48436585 0.58121508 0.32075698 1 32 O 0.15123576 0.08108241 0.32080447 1 33 O 0.15120289 0.58098142 0.32088490 1 34 O 0.81751502 0.08102338 0.32079445 1 35 O 0.81755516 0.58110922 0.32078079 1 36 O 0.81765314 0.41278157 0.30914016 2 37 Zn 0.81772241 0.91284755 0.30914104 2 38 Zn 0.15109437 0.41282794 0.30906467 2 39 Zn 0.15107925 0.91283169 0.30913463 2 40 Zn 0.48441864 0.41280895 0.30914917 2 41 Zn 0.48436019 0.91286435 0.30915497 2 42 Zn 0.65103699 0.16295033 0.30767947 2 43 Zn 0.65101441 0.66289051 0.30766485 2 44 Zn 0.31776705 0.16298052 0.30768379 2 45 Zn 0.31773291 0.66294862 0.30767946 2 46 Zn 0.98434249 0.16295209 0.30789280 2 47 Zn 0.98439982 0.66295281 0.30783409 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 0.24275001 0.51705929 0.40958771 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 -7.5451 D Electric field for dipole correction = 0.000000 -0.000000 0.002085 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117976.4450 -117975.7669 -117975.8629 0.7954 -5.0192 Dipole moment in unit cell = 0.0000 -0.0000 22.4343 D Electric field for dipole correction = -0.000000 0.000000 -0.006201 Ry/Bohr/e siesta: 2 -118092.6511 -117966.9848 -117967.0301 1.9456 -1.7028 Dipole moment in unit cell = -0.0000 0.0000 -6.4409 D Electric field for dipole correction = 0.000000 -0.000000 0.001780 Ry/Bohr/e siesta: 3 -117976.0708 -117975.7176 -117975.8484 0.0608 -5.0079 Dipole moment in unit cell = -0.0000 0.0000 -6.6624 D Electric field for dipole correction = 0.000000 -0.000000 0.001842 Ry/Bohr/e siesta: 4 -117976.0356 -117975.7298 -117975.8256 0.0400 -5.0131 Dipole moment in unit cell = -0.0000 0.0000 -6.8018 D Electric field for dipole correction = 0.000000 -0.000000 0.001880 Ry/Bohr/e siesta: 5 -117976.0228 -117975.7394 -117975.8389 0.0413 -5.0116 Dipole moment in unit cell = -0.0000 0.0000 -6.7658 D Electric field for dipole correction = 0.000000 -0.000000 0.001870 Ry/Bohr/e siesta: 6 -117976.0217 -117975.7402 -117975.8418 0.0281 -5.0063 Dipole moment in unit cell = -0.0000 0.0000 -6.7696 D Electric field for dipole correction = 0.000000 -0.000000 0.001871 Ry/Bohr/e siesta: 7 -117976.0177 -117975.7497 -117975.8505 0.0314 -4.9930 Dipole moment in unit cell = -0.0000 0.0000 -6.7650 D Electric field for dipole correction = 0.000000 -0.000000 0.001870 Ry/Bohr/e siesta: 8 -117976.0132 -117975.7686 -117975.8688 0.0258 -4.9923 Dipole moment in unit cell = -0.0000 0.0000 -6.7434 D Electric field for dipole correction = 0.000000 -0.000000 0.001864 Ry/Bohr/e siesta: 9 -117976.0125 -117975.7851 -117975.8851 0.0246 -4.9876 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: 10 -117976.0118 -117975.8237 -117975.9231 0.0335 -4.9924 Dipole moment in unit cell = -0.0000 0.0000 -6.7050 D Electric field for dipole correction = 0.000000 -0.000000 0.001853 Ry/Bohr/e siesta: 11 -117976.0108 -117975.8366 -117975.9353 0.0281 -4.9945 Dipole moment in unit cell = -0.0000 0.0000 -6.7094 D Electric field for dipole correction = 0.000000 -0.000000 0.001855 Ry/Bohr/e siesta: 12 -117976.0086 -117975.8744 -117975.9733 0.0169 -5.0067 Dipole moment in unit cell = -0.0000 0.0000 -6.6826 D Electric field for dipole correction = 0.000000 -0.000000 0.001847 Ry/Bohr/e siesta: 13 -117976.0099 -117975.8873 -117975.9871 0.0279 -5.0073 Dipole moment in unit cell = -0.0000 0.0000 -6.7157 D Electric field for dipole correction = 0.000000 -0.000000 0.001856 Ry/Bohr/e siesta: 14 -117976.0084 -117975.9064 -117976.0058 0.0175 -5.0081 Dipole moment in unit cell = -0.0000 0.0000 -6.7270 D Electric field for dipole correction = 0.000000 -0.000000 0.001859 Ry/Bohr/e siesta: 15 -117976.0080 -117975.9123 -117976.0121 0.0151 -5.0076 Dipole moment in unit cell = -0.0000 0.0000 -6.7846 D Electric field for dipole correction = 0.000000 -0.000000 0.001875 Ry/Bohr/e siesta: 16 -117976.0063 -117975.9431 -117976.0430 0.0055 -5.0029 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: 17 -117976.0062 -117975.9516 -117976.0521 0.0046 -5.0030 Dipole moment in unit cell = -0.0000 0.0000 -6.7742 D Electric field for dipole correction = 0.000000 -0.000000 0.001872 Ry/Bohr/e siesta: 18 -117976.0061 -117975.9612 -117976.0618 0.0039 -5.0029 Dipole moment in unit cell = -0.0000 0.0000 -6.7716 D Electric field for dipole correction = 0.000000 -0.000000 0.001872 Ry/Bohr/e siesta: 19 -117976.0059 -117975.9754 -117976.0760 0.0026 -5.0033 Dipole moment in unit cell = -0.0000 0.0000 -6.7591 D Electric field for dipole correction = 0.000000 -0.000000 0.001868 Ry/Bohr/e siesta: 20 -117976.0062 -117975.9785 -117976.0792 0.0029 -5.0035 Dipole moment in unit cell = -0.0000 0.0000 -6.7552 D Electric field for dipole correction = 0.000000 -0.000000 0.001867 Ry/Bohr/e siesta: 21 -117976.0061 -117975.9808 -117976.0813 0.0019 -5.0041 Dipole moment in unit cell = -0.0000 0.0000 -6.7452 D Electric field for dipole correction = 0.000000 -0.000000 0.001864 Ry/Bohr/e siesta: 22 -117976.0062 -117975.9826 -117976.0832 0.0025 -5.0051 Dipole moment in unit cell = -0.0000 0.0000 -6.7460 D Electric field for dipole correction = 0.000000 -0.000000 0.001865 Ry/Bohr/e siesta: 23 -117976.0062 -117975.9837 -117976.0843 0.0017 -5.0053 Dipole moment in unit cell = -0.0000 0.0000 -6.7427 D Electric field for dipole correction = 0.000000 -0.000000 0.001864 Ry/Bohr/e siesta: 24 -117976.0063 -117975.9912 -117976.0918 0.0013 -5.0055 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: 25 -117976.0063 -117975.9923 -117976.0927 0.0013 -5.0054 Dipole moment in unit cell = -0.0000 0.0000 -6.7478 D Electric field for dipole correction = 0.000000 -0.000000 0.001865 Ry/Bohr/e siesta: 26 -117976.0062 -117975.9956 -117976.0960 0.0012 -5.0049 Dipole moment in unit cell = -0.0000 0.0000 -6.7513 D Electric field for dipole correction = 0.000000 -0.000000 0.001866 Ry/Bohr/e siesta: 27 -117976.0062 -117975.9981 -117976.0986 0.0010 -5.0046 Dipole moment in unit cell = -0.0000 0.0000 -6.7515 D Electric field for dipole correction = 0.000000 -0.000000 0.001866 Ry/Bohr/e siesta: 28 -117976.0062 -117975.9983 -117976.0988 0.0010 -5.0047 Dipole moment in unit cell = -0.0000 0.0000 -6.7500 D Electric field for dipole correction = 0.000000 -0.000000 0.001866 Ry/Bohr/e siesta: 29 -117976.0062 -117975.9988 -117976.0993 0.0007 -5.0051 Dipole moment in unit cell = -0.0000 0.0000 -6.7494 D Electric field for dipole correction = 0.000000 -0.000000 0.001866 Ry/Bohr/e siesta: 30 -117976.0062 -117976.0005 -117976.1009 0.0006 -5.0051 Dipole moment in unit cell = -0.0000 0.0000 -6.7495 D Electric field for dipole correction = 0.000000 -0.000000 0.001866 Ry/Bohr/e siesta: 31 -117976.0063 -117976.0017 -117976.1021 0.0007 -5.0051 Dipole moment in unit cell = -0.0000 0.0000 -6.7500 D Electric field for dipole correction = 0.000000 -0.000000 0.001866 Ry/Bohr/e siesta: 32 -117976.0062 -117976.0019 -117976.1023 0.0006 -5.0051 Dipole moment in unit cell = -0.0000 0.0000 -6.7503 D Electric field for dipole correction = 0.000000 -0.000000 0.001866 Ry/Bohr/e siesta: 33 -117976.0062 -117976.0028 -117976.1033 0.0005 -5.0050 Dipole moment in unit cell = -0.0000 0.0000 -6.7494 D Electric field for dipole correction = 0.000000 -0.000000 0.001866 Ry/Bohr/e siesta: E_KS(eV) = -117976.0037 siesta: Atomic forces (eV/Ang): 1 -0.125691 0.096543 0.669270 2 0.043914 -0.004922 0.277978 3 0.029695 -0.070685 0.279468 4 -0.196743 0.089525 0.488834 5 -0.008543 -0.011643 0.240892 6 0.075522 0.065698 0.285476 7 -0.036185 0.074218 0.341615 8 -0.006373 0.007960 0.256685 9 0.454623 0.546146 1.757342 10 -0.044061 -0.007213 0.306278 11 -0.018059 -0.155421 0.309469 12 -0.162453 -0.514031 1.208052 13 -0.026731 0.043302 0.112636 14 0.013959 0.012841 0.085815 15 -0.007703 -0.001248 0.031451 16 -0.024367 0.012986 0.095225 17 0.117933 -0.269442 -0.308128 18 0.007103 -0.064990 0.088008 19 0.000384 -0.018423 0.069161 20 0.161941 0.027728 -0.198057 21 -0.005610 -0.021898 0.068586 22 -0.326313 0.316199 -1.332038 23 0.005454 -0.006205 0.078378 24 -0.019560 0.015871 0.060024 25 -0.028387 0.014881 -0.007459 26 -0.005402 -0.014423 -0.020735 27 0.089747 0.050648 0.046091 28 0.012626 -0.030779 -0.031297 29 -0.060019 0.041335 -0.024045 30 -0.011547 -0.084181 0.049943 31 -0.007103 0.001302 -0.042858 32 -0.039404 0.002392 -0.027636 33 -0.001180 0.008568 -0.038655 34 0.009374 -0.046564 -0.147584 35 0.007857 0.001229 -0.046727 36 0.023805 -0.005538 -0.035410 37 -0.003318 -0.008452 0.000157 38 -0.001478 -0.008945 -0.000354 39 0.000340 -0.039166 -0.125329 40 -0.005207 0.007354 0.003420 41 0.004235 -0.011027 -0.033633 42 0.006908 0.001864 -0.000754 43 -0.000416 -0.019928 -0.000829 44 0.012880 -0.002946 -0.012699 45 -0.000498 -0.029832 -0.005225 46 0.028612 -0.003263 -0.081012 47 -0.003904 -0.020136 -0.011038 48 -0.047543 0.013968 -0.044339 49 0.002822 0.005022 -0.031355 50 -0.004511 -0.004333 -0.032874 51 -0.001848 0.009890 -0.047994 52 0.000539 0.003915 -0.027322 53 -0.000192 0.001769 -0.036005 54 0.005562 -0.005598 -0.031615 55 0.000598 0.005898 -0.031576 56 0.002348 0.013700 -0.017597 57 -0.006868 0.004183 -0.064326 58 0.000329 -0.002423 -0.061183 59 -0.000668 0.007838 -0.036194 60 -0.005877 0.006492 -0.049829 61 -0.007692 -0.005980 0.070778 62 -0.004111 -0.018279 0.068549 63 0.003969 -0.009529 0.063949 64 -0.001925 -0.017408 0.063875 65 0.012487 -0.010760 0.068898 66 0.012777 -0.013288 0.067461 67 0.000129 -0.001261 -0.028703 68 0.000597 -0.001527 -0.029512 69 0.004127 -0.007338 -0.021500 70 0.002206 -0.000026 -0.026799 71 -0.000702 0.001535 -0.026524 72 -0.000176 0.010391 -0.036215 73 0.000980 0.008391 -0.046523 74 -0.001071 0.011464 -0.044030 75 0.002277 0.009437 -0.044110 76 0.004512 0.011855 -0.039899 77 0.001103 0.008785 -0.048354 78 0.001373 0.009354 -0.049537 79 0.000193 -0.001867 -0.009500 80 0.000403 -0.002885 -0.006716 81 -0.000072 -0.002875 -0.012483 82 -0.000801 -0.002349 -0.006728 83 0.002562 -0.003318 -0.006908 84 0.001822 -0.005243 0.000496 85 0.000887 0.034888 0.095099 86 0.001237 0.034070 0.094621 87 -0.001883 0.040197 0.101567 88 -0.003702 0.033885 0.099853 89 -0.001144 0.032932 0.101422 90 -0.000434 0.033318 0.099116 91 0.000814 -0.014549 -0.089586 92 -0.000070 -0.018109 -0.100463 93 0.000309 -0.015929 -0.095956 94 0.001157 -0.020259 -0.100899 95 -0.002022 -0.017243 -0.097870 96 -0.001588 -0.013343 -0.097039 97 0.000271 0.021815 0.153763 98 0.000949 0.021559 0.155301 99 -0.000456 0.022460 0.155062 100 0.000272 0.022252 0.155114 101 0.000707 0.021313 0.154766 102 0.000376 0.021652 0.154909 103 0.002170 -0.017200 0.014628 104 0.002161 -0.018082 0.015079 105 -0.001110 -0.016990 0.012866 106 -0.000700 -0.017731 0.012642 107 -0.000657 -0.015831 0.014096 108 -0.000276 -0.017041 0.016162 109 -0.000271 -0.170132 -0.168852 110 0.000574 -0.169473 -0.169861 111 0.000265 -0.169271 -0.169158 112 -0.000266 -0.168830 -0.169452 113 -0.001067 -0.168501 -0.170159 114 -0.001242 -0.169518 -0.169805 115 -0.000463 0.069781 -0.202691 116 -0.001108 0.070493 -0.202404 117 -0.000445 0.069516 -0.201443 118 -0.000828 0.068420 -0.203207 119 0.000601 0.066987 -0.203142 120 0.000051 0.070215 -0.201977 121 -0.000097 0.066787 -0.341979 122 -0.000331 0.066494 -0.339460 123 0.000069 0.067692 -0.336411 124 0.000332 0.067478 -0.336175 125 -0.000083 0.066204 -0.349822 126 0.000216 0.065062 -0.350684 127 -0.000026 -0.030120 -0.205325 128 -0.000018 -0.030604 -0.207730 129 0.000053 -0.030958 -0.210265 130 -0.000021 -0.031030 -0.209934 131 -0.000014 -0.028995 -0.197013 132 -0.000026 -0.029019 -0.196106 133 0.155860 -0.324225 -0.791222 ---------------------------------------- Tot 0.059298 -0.572625 -1.193518 ---------------------------------------- Max 1.757342 Res 0.172827 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.757342 constrained Stress-tensor-Voigt (kbar): -25.14 -23.97 -15.31 0.40 0.09 -0.12 (Free)E + p*V (eV/cell) -117905.0558 Target enthalpy (eV/cell) -117976.1042 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 1.850 -0.031 1.658 1.886 1.666 -0.080 -0.135 -0.081 0.007 0.006 0.004 0.006 0.007 2 6.755 1.844 -0.027 1.643 1.918 1.640 -0.078 -0.139 -0.076 0.007 0.006 0.004 0.006 0.007 3 6.755 1.844 -0.027 1.646 1.912 1.643 -0.077 -0.140 -0.077 0.007 0.006 0.004 0.006 0.007 4 6.765 1.845 -0.029 1.650 1.910 1.656 -0.080 -0.140 -0.076 0.007 0.006 0.004 0.006 0.007 5 6.746 1.845 -0.026 1.631 1.917 1.640 -0.076 -0.139 -0.076 0.007 0.006 0.004 0.006 0.007 6 6.754 1.845 -0.027 1.632 1.904 1.662 -0.077 -0.137 -0.077 0.007 0.006 0.004 0.006 0.007 7 6.761 1.843 -0.027 1.632 1.917 1.663 -0.077 -0.141 -0.078 0.007 0.006 0.004 0.006 0.007 8 6.750 1.845 -0.027 1.633 1.917 1.643 -0.077 -0.139 -0.076 0.007 0.006 0.004 0.006 0.007 9 6.752 1.856 -0.038 1.688 1.774 1.714 -0.089 -0.094 -0.092 0.007 0.006 0.004 0.006 0.008 10 6.756 1.844 -0.027 1.650 1.916 1.638 -0.078 -0.140 -0.076 0.007 0.006 0.004 0.006 0.007 11 6.756 1.844 -0.027 1.654 1.908 1.641 -0.077 -0.138 -0.078 0.007 0.006 0.004 0.006 0.007 12 6.744 1.857 -0.036 1.675 1.816 1.673 -0.085 -0.107 -0.080 0.008 0.006 0.004 0.006 0.007 25 6.816 1.859 -0.044 1.758 1.768 1.756 -0.104 -0.112 -0.102 0.007 0.008 0.006 0.008 0.007 26 6.812 1.859 -0.043 1.760 1.761 1.756 -0.103 -0.112 -0.102 0.007 0.008 0.006 0.008 0.007 27 6.820 1.858 -0.044 1.762 1.770 1.756 -0.104 -0.112 -0.102 0.007 0.008 0.006 0.008 0.007 28 6.814 1.859 -0.043 1.760 1.766 1.754 -0.103 -0.112 -0.102 0.007 0.008 0.006 0.008 0.007 29 6.821 1.858 -0.044 1.761 1.775 1.755 -0.105 -0.112 -0.103 0.007 0.008 0.006 0.008 0.007 30 6.818 1.859 -0.043 1.761 1.770 1.754 -0.104 -0.112 -0.102 0.007 0.008 0.006 0.008 0.007 31 6.811 1.859 -0.043 1.758 1.763 1.754 -0.103 -0.112 -0.101 0.007 0.008 0.006 0.008 0.007 32 6.816 1.858 -0.043 1.756 1.773 1.753 -0.103 -0.112 -0.102 0.007 0.008 0.006 0.008 0.007 33 6.811 1.859 -0.043 1.759 1.762 1.753 -0.103 -0.111 -0.101 0.007 0.008 0.006 0.008 0.007 34 6.827 1.857 -0.044 1.762 1.780 1.758 -0.106 -0.112 -0.104 0.007 0.008 0.005 0.008 0.007 35 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 36 6.812 1.859 -0.043 1.755 1.766 1.754 -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 6.821 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 1.768 1.759 1.765 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 52 6.821 1.855 -0.042 1.768 1.755 1.766 -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 6.821 1.855 -0.042 1.768 1.755 1.765 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 55 6.824 1.856 -0.042 1.765 1.761 1.766 -0.105 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 56 6.824 1.856 -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 6.823 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 6.823 1.855 -0.042 1.765 1.761 1.766 -0.105 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 59 6.824 1.856 -0.042 1.765 1.761 1.766 -0.105 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 60 6.825 1.855 -0.042 1.765 1.763 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 1.770 1.763 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.829 1.855 -0.043 1.771 1.763 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.770 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.830 1.855 -0.043 1.770 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 77 6.829 1.855 -0.043 1.770 1.763 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.829 1.855 -0.043 1.771 1.763 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 79 6.816 1.855 -0.041 1.765 1.748 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 11.114 0.297 0.260 1.954 1.975 1.960 1.976 1.947 0.011 0.009 0.011 0.009 0.011 0.230 0.234 0.230 14 11.108 0.292 0.264 1.950 1.975 1.957 1.975 1.946 0.011 0.010 0.011 0.010 0.012 0.230 0.235 0.232 15 11.118 0.299 0.256 1.959 1.976 1.962 1.978 1.954 0.010 0.008 0.010 0.008 0.010 0.231 0.235 0.223 16 11.112 0.295 0.262 1.950 1.976 1.958 1.975 1.948 0.011 0.009 0.011 0.009 0.011 0.230 0.235 0.231 17 11.127 0.265 0.290 1.959 1.971 1.960 1.979 1.955 0.010 0.009 0.009 0.007 0.010 0.237 0.241 0.225 18 11.116 0.301 0.256 1.952 1.978 1.961 1.975 1.954 0.010 0.008 0.010 0.009 0.011 0.223 0.234 0.233 19 11.111 0.295 0.263 1.949 1.975 1.959 1.974 1.948 0.011 0.009 0.011 0.010 0.012 0.231 0.235 0.230 20 11.127 0.282 0.276 1.958 1.976 1.962 1.973 1.953 0.010 0.008 0.010 0.009 0.010 0.229 0.240 0.232 21 11.113 0.296 0.262 1.948 1.975 1.958 1.975 1.950 0.011 0.009 0.011 0.010 0.011 0.232 0.235 0.230 22 11.130 0.189 0.358 1.961 1.975 1.949 1.972 1.962 0.010 0.008 0.008 0.008 0.010 0.228 0.250 0.243 23 11.109 0.293 0.264 1.949 1.974 1.959 1.974 1.947 0.011 0.010 0.011 0.010 0.012 0.230 0.235 0.231 24 11.119 0.300 0.259 1.956 1.975 1.959 1.975 1.946 0.011 0.009 0.011 0.009 0.011 0.229 0.236 0.232 37 11.154 0.315 0.249 1.972 1.979 1.971 1.979 1.970 0.006 0.005 0.007 0.005 0.007 0.231 0.225 0.233 38 11.152 0.313 0.251 1.971 1.979 1.970 1.978 1.970 0.007 0.005 0.007 0.006 0.007 0.232 0.225 0.232 39 11.148 0.305 0.255 1.971 1.979 1.970 1.979 1.971 0.007 0.005 0.007 0.005 0.007 0.231 0.223 0.233 40 11.153 0.315 0.250 1.971 1.979 1.970 1.978 1.971 0.007 0.005 0.007 0.006 0.007 0.232 0.225 0.232 41 11.153 0.313 0.251 1.971 1.979 1.970 1.979 1.970 0.007 0.005 0.007 0.005 0.007 0.231 0.224 0.233 42 11.153 0.314 0.250 1.971 1.979 1.970 1.979 1.971 0.007 0.005 0.007 0.005 0.007 0.232 0.225 0.232 43 11.154 0.315 0.249 1.972 1.978 1.970 1.978 1.971 0.006 0.006 0.008 0.006 0.007 0.232 0.223 0.234 44 11.154 0.314 0.250 1.972 1.978 1.970 1.978 1.971 0.006 0.006 0.008 0.006 0.007 0.232 0.224 0.234 45 11.154 0.314 0.250 1.972 1.978 1.970 1.978 1.972 0.006 0.006 0.008 0.006 0.007 0.231 0.223 0.234 46 11.151 0.310 0.252 1.972 1.978 1.970 1.978 1.971 0.006 0.006 0.007 0.006 0.007 0.232 0.223 0.233 47 11.154 0.316 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 0.234 48 11.153 0.312 0.251 1.972 1.978 1.971 1.978 1.971 0.006 0.006 0.007 0.006 0.007 0.232 0.224 0.233 61 11.166 0.321 0.243 1.975 1.979 1.972 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 62 11.166 0.321 0.243 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 63 11.165 0.321 0.244 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 64 11.165 0.320 0.244 1.975 1.979 1.972 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 65 11.166 0.321 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 66 11.165 0.321 0.244 1.975 1.979 1.972 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 67 11.170 0.337 0.234 1.975 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.227 0.230 68 11.170 0.337 0.234 1.975 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.227 0.230 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 0.231 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 0.231 72 11.170 0.337 0.234 1.975 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.227 0.230 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 87 11.169 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.169 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.169 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.006 0.008 0.006 0.006 0.228 0.228 0.228 92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.006 0.008 0.006 0.006 0.228 0.228 0.228 93 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.006 0.008 0.006 0.006 0.228 0.228 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.006 0.008 0.006 0.006 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.006 0.008 0.006 0.006 0.228 0.228 0.228 96 11.183 0.371 0.214 1.977 1.978 1.974 1.977 1.977 0.005 0.006 0.008 0.006 0.006 0.228 0.228 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.606 1.762 0.004 0.167 0.275 0.140 0.018 0.040 0.010 0.036 0.049 0.037 0.042 0.026 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1227 MB siesta: ============================== Begin CG move = 2 ============================== outcoor: Atomic coordinates (fractional): 0.48215016 0.42158161 0.37228790 1 1 O 0.48444296 0.92065569 0.37175045 1 2 O 0.98453097 0.17059475 0.37228361 1 3 O 0.98519239 0.66981751 0.37252029 1 4 O 0.65104386 0.17038679 0.37236188 1 5 O 0.65089148 0.67042747 0.37240534 1 6 O 0.81800871 0.42073824 0.37185797 1 7 O 0.81755531 0.92078375 0.37177591 1 8 O 0.15477792 0.42407435 0.37393845 1 9 O 0.15101152 0.92066442 0.37183954 1 10 O 0.31758450 0.17065620 0.37239914 1 11 O 0.31628709 0.66652160 0.37369698 1 12 O 0.65185254 0.33692790 0.36382687 2 13 Zn 0.65116047 0.83720334 0.36382364 2 14 Zn 0.97993457 0.33512940 0.36361438 2 15 Zn 0.98422844 0.83750664 0.36383529 2 16 Zn 0.32158112 0.33308353 0.36308226 2 17 Zn 0.31762847 0.83970543 0.36372117 2 18 Zn 0.48431922 0.08775635 0.36367282 2 19 Zn 0.48829102 0.58808243 0.36318061 2 20 Zn 0.15114734 0.08743286 0.36368024 2 21 Zn 0.14488979 0.59375878 0.36108836 2 22 Zn 0.81767249 0.08788644 0.36371464 2 23 Zn 0.81707546 0.58810812 0.36363353 2 24 Zn 0.65093465 0.32907040 0.32104664 1 25 O 0.65105735 0.82892673 0.32106275 1 26 O 0.98500741 0.32951162 0.32120455 1 27 O 0.98436775 0.82915146 0.32109086 1 28 O 0.31723559 0.32927466 0.32114099 1 29 O 0.31774789 0.82872560 0.32113136 1 30 O 0.48441445 0.08117252 0.32067471 1 31 O 0.48425475 0.58129886 0.32071722 1 32 O 0.15121384 0.08113738 0.32073997 1 33 O 0.15124249 0.58085568 0.32095132 1 34 O 0.81754015 0.08100851 0.32071791 1 35 O 0.81760540 0.58114730 0.32071696 1 36 O 0.81761375 0.41263589 0.30915800 2 37 Zn 0.81778056 0.91285112 0.30915634 2 38 Zn 0.15111272 0.41278078 0.30898181 2 39 Zn 0.15108372 0.91280083 0.30915734 2 40 Zn 0.48444252 0.41269944 0.30915449 2 41 Zn 0.48428235 0.91284605 0.30916896 2 42 Zn 0.65103507 0.16283125 0.30769434 2 43 Zn 0.65098220 0.66267232 0.30768039 2 44 Zn 0.31778371 0.16288173 0.30770231 2 45 Zn 0.31770086 0.66281687 0.30766238 2 46 Zn 0.98430029 0.16285822 0.30789398 2 47 Zn 0.98443197 0.66286888 0.30785549 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 0.24372158 0.51580173 0.40932208 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 -7.9253 D Electric field for dipole correction = 0.000000 -0.000000 0.002191 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117977.3712 -117976.0459 -117976.1463 0.9482 -5.0994 Dipole moment in unit cell = 0.0000 -0.0000 26.3055 D Electric field for dipole correction = -0.000000 0.000000 -0.007271 Ry/Bohr/e siesta: 2 -118128.7564 -117964.8540 -117964.8950 2.6404 -1.2218 Dipole moment in unit cell = -0.0000 0.0000 -6.9236 D Electric field for dipole correction = 0.000000 -0.000000 0.001914 Ry/Bohr/e siesta: 3 -117976.5983 -117976.0233 -117976.1653 0.6659 -5.0511 Dipole moment in unit cell = -0.0000 0.0000 -5.9536 D Electric field for dipole correction = 0.000000 -0.000000 0.001646 Ry/Bohr/e siesta: 4 -117976.6186 -117975.9616 -117976.0312 0.1533 -4.9972 Dipole moment in unit cell = -0.0000 0.0000 -6.6429 D Electric field for dipole correction = 0.000000 -0.000000 0.001836 Ry/Bohr/e siesta: 5 -117976.4181 -117976.0011 -117976.0959 0.0592 -5.0245 Dipole moment in unit cell = -0.0000 0.0000 -6.9831 D Electric field for dipole correction = 0.000000 -0.000000 0.001930 Ry/Bohr/e siesta: 6 -117976.4647 -117976.0177 -117976.1251 0.4170 -5.0111 Dipole moment in unit cell = -0.0000 0.0000 -7.0598 D Electric field for dipole correction = 0.000000 -0.000000 0.001951 Ry/Bohr/e siesta: 7 -117976.4008 -117976.0109 -117976.0974 0.1220 -4.9736 Dipole moment in unit cell = -0.0000 0.0000 -6.9871 D Electric field for dipole correction = 0.000000 -0.000000 0.001931 Ry/Bohr/e siesta: 8 -117976.3943 -117976.0069 -117976.1103 0.0421 -4.9660 Dipole moment in unit cell = -0.0000 0.0000 -6.8324 D Electric field for dipole correction = 0.000000 -0.000000 0.001888 Ry/Bohr/e siesta: 9 -117976.4004 -117976.0074 -117976.1132 0.0899 -4.9572 Dipole moment in unit cell = -0.0000 0.0000 -6.8537 D Electric field for dipole correction = 0.000000 -0.000000 0.001894 Ry/Bohr/e siesta: 10 -117976.3829 -117976.0244 -117976.1281 0.0472 -4.9762 Dipole moment in unit cell = -0.0000 0.0000 -6.8184 D Electric field for dipole correction = 0.000000 -0.000000 0.001885 Ry/Bohr/e siesta: 11 -117976.3810 -117976.0303 -117976.1340 0.0469 -4.9794 Dipole moment in unit cell = -0.0000 0.0000 -6.9010 D Electric field for dipole correction = 0.000000 -0.000000 0.001907 Ry/Bohr/e siesta: 12 -117976.3770 -117976.0747 -117976.1779 0.0614 -4.9722 Dipole moment in unit cell = -0.0000 0.0000 -6.8990 D Electric field for dipole correction = 0.000000 -0.000000 0.001907 Ry/Bohr/e siesta: 13 -117976.3786 -117976.0953 -117976.1961 0.0680 -4.9767 Dipole moment in unit cell = -0.0000 0.0000 -6.7367 D Electric field for dipole correction = 0.000000 -0.000000 0.001862 Ry/Bohr/e siesta: 14 -117976.3775 -117976.1241 -117976.2240 0.0726 -4.9836 Dipole moment in unit cell = -0.0000 0.0000 -6.7453 D Electric field for dipole correction = 0.000000 -0.000000 0.001864 Ry/Bohr/e siesta: 15 -117976.3734 -117976.1356 -117976.2382 0.0199 -4.9932 Dipole moment in unit cell = -0.0000 0.0000 -6.6955 D Electric field for dipole correction = 0.000000 -0.000000 0.001851 Ry/Bohr/e siesta: 16 -117976.3720 -117976.1658 -117976.2679 0.0325 -5.0044 Dipole moment in unit cell = -0.0000 0.0000 -6.6965 D Electric field for dipole correction = 0.000000 -0.000000 0.001851 Ry/Bohr/e siesta: 17 -117976.3715 -117976.1773 -117976.2802 0.0335 -5.0061 Dipole moment in unit cell = -0.0000 0.0000 -6.6919 D Electric field for dipole correction = 0.000000 -0.000000 0.001850 Ry/Bohr/e siesta: 18 -117976.3708 -117976.1902 -117976.2933 0.0187 -5.0101 Dipole moment in unit cell = -0.0000 0.0000 -6.7313 D Electric field for dipole correction = 0.000000 -0.000000 0.001861 Ry/Bohr/e siesta: 19 -117976.3694 -117976.2191 -117976.3222 0.0133 -5.0050 Dipole moment in unit cell = -0.0000 0.0000 -6.7234 D Electric field for dipole correction = 0.000000 -0.000000 0.001858 Ry/Bohr/e siesta: 20 -117976.3692 -117976.2297 -117976.3327 0.0163 -5.0055 Dipole moment in unit cell = -0.0000 0.0000 -6.7341 D Electric field for dipole correction = 0.000000 -0.000000 0.001861 Ry/Bohr/e siesta: 21 -117976.3682 -117976.2527 -117976.3558 0.0108 -5.0033 Dipole moment in unit cell = -0.0000 0.0000 -6.7570 D Electric field for dipole correction = 0.000000 -0.000000 0.001868 Ry/Bohr/e siesta: 22 -117976.3676 -117976.2748 -117976.3781 0.0044 -5.0006 Dipole moment in unit cell = -0.0000 0.0000 -6.7688 D Electric field for dipole correction = 0.000000 -0.000000 0.001871 Ry/Bohr/e siesta: 23 -117976.3676 -117976.2909 -117976.3943 0.0061 -4.9997 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: 24 -117976.3676 -117976.2976 -117976.4010 0.0059 -5.0003 Dipole moment in unit cell = -0.0000 0.0000 -6.7479 D Electric field for dipole correction = 0.000000 -0.000000 0.001865 Ry/Bohr/e siesta: 25 -117976.3676 -117976.3139 -117976.4173 0.0037 -5.0004 Dipole moment in unit cell = -0.0000 0.0000 -6.7230 D Electric field for dipole correction = 0.000000 -0.000000 0.001858 Ry/Bohr/e siesta: 26 -117976.3679 -117976.3248 -117976.4281 0.0016 -5.0024 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: 27 -117976.3679 -117976.3266 -117976.4298 0.0016 -5.0027 Dipole moment in unit cell = -0.0000 0.0000 -6.7050 D Electric field for dipole correction = 0.000000 -0.000000 0.001853 Ry/Bohr/e siesta: 28 -117976.3680 -117976.3369 -117976.4401 0.0011 -5.0050 Dipole moment in unit cell = -0.0000 0.0000 -6.7039 D Electric field for dipole correction = 0.000000 -0.000000 0.001853 Ry/Bohr/e siesta: 29 -117976.3680 -117976.3395 -117976.4426 0.0013 -5.0052 Dipole moment in unit cell = -0.0000 0.0000 -6.7045 D Electric field for dipole correction = 0.000000 -0.000000 0.001853 Ry/Bohr/e siesta: 30 -117976.3680 -117976.3412 -117976.4444 0.0014 -5.0051 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: 31 -117976.3680 -117976.3426 -117976.4458 0.0014 -5.0049 Dipole moment in unit cell = -0.0000 0.0000 -6.7081 D Electric field for dipole correction = 0.000000 -0.000000 0.001854 Ry/Bohr/e siesta: 32 -117976.3680 -117976.3473 -117976.4504 0.0013 -5.0044 Dipole moment in unit cell = -0.0000 0.0000 -6.7133 D Electric field for dipole correction = 0.000000 -0.000000 0.001856 Ry/Bohr/e siesta: 33 -117976.3679 -117976.3567 -117976.4599 0.0011 -5.0038 Dipole moment in unit cell = -0.0000 0.0000 -6.7139 D Electric field for dipole correction = 0.000000 -0.000000 0.001856 Ry/Bohr/e siesta: 34 -117976.3678 -117976.3574 -117976.4605 0.0011 -5.0037 Dipole moment in unit cell = -0.0000 0.0000 -6.7174 D Electric field for dipole correction = 0.000000 -0.000000 0.001857 Ry/Bohr/e siesta: 35 -117976.3679 -117976.3607 -117976.4639 0.0006 -5.0036 Dipole moment in unit cell = -0.0000 0.0000 -6.7167 D Electric field for dipole correction = 0.000000 -0.000000 0.001857 Ry/Bohr/e siesta: 36 -117976.3679 -117976.3616 -117976.4648 0.0005 -5.0037 Dipole moment in unit cell = -0.0000 0.0000 -6.7147 D Electric field for dipole correction = 0.000000 -0.000000 0.001856 Ry/Bohr/e siesta: E_KS(eV) = -117976.3632 siesta: Atomic forces (eV/Ang): 1 0.133213 0.059980 0.611292 2 0.100347 0.031251 0.248859 3 0.046463 -0.210814 0.256716 4 -0.680888 0.386742 0.595353 5 -0.033879 -0.001627 0.197277 6 0.227787 0.192362 0.296631 7 -0.182400 0.219859 0.321965 8 -0.000915 0.027204 0.211770 9 0.435900 0.631797 1.635591 10 -0.112575 0.014857 0.274255 11 -0.013764 -0.457642 0.328509 12 -0.182649 -0.478399 1.155367 13 -0.239431 0.140993 0.121069 14 0.000777 0.003428 0.050197 15 0.560102 0.319539 0.143605 16 -0.032094 -0.052290 0.090504 17 -0.318407 0.026421 -0.117648 18 0.030162 -0.689681 0.166959 19 0.022309 -0.023445 0.050395 20 -0.294535 -0.009724 -0.057334 21 -0.025259 0.041904 0.044791 22 0.226877 -0.021466 -0.408731 23 0.010972 -0.052221 0.040797 24 0.080518 -0.037748 0.071874 25 -0.041494 0.015716 0.095715 26 -0.012504 -0.035819 0.037495 27 0.083019 0.058836 0.118961 28 0.043398 -0.074453 0.054266 29 -0.039655 0.039760 -0.056335 30 -0.032010 -0.135171 0.156571 31 -0.022875 0.000202 0.019848 32 -0.064209 -0.031517 0.004723 33 0.006094 -0.001882 0.021551 34 0.033332 -0.097961 -0.670201 35 0.010373 0.009493 0.026212 36 0.047214 -0.032241 0.030375 37 0.006758 0.037048 -0.039760 38 -0.032299 -0.008861 -0.027295 39 -0.009384 -0.092169 -0.167326 40 -0.019295 0.034604 -0.035096 41 0.002129 0.016546 -0.096551 42 0.047690 0.010262 -0.028075 43 0.000762 0.002007 -0.022679 44 0.041931 0.080429 -0.061379 45 -0.007170 -0.033103 -0.054773 46 0.093772 0.063079 -0.171425 47 0.007886 -0.007822 -0.032252 48 -0.149469 0.083218 -0.166398 49 0.010456 0.002371 -0.022144 50 -0.002628 -0.006742 -0.035366 51 0.002714 0.027136 -0.037946 52 0.005753 -0.002456 -0.020335 53 -0.011833 0.006094 -0.021189 54 -0.001472 -0.011410 -0.027396 55 0.000062 0.008609 -0.034357 56 -0.002709 0.008573 -0.012469 57 -0.004342 0.013784 -0.063184 58 0.018634 -0.015152 -0.035792 59 -0.002711 0.018814 -0.028722 60 -0.018634 -0.006256 -0.022245 61 -0.011409 -0.006962 0.074289 62 -0.009630 -0.020674 0.070374 63 0.007319 -0.008230 0.068309 64 0.008803 -0.019215 0.055011 65 0.012874 -0.011900 0.072509 66 0.007046 -0.006165 0.036874 67 0.011020 -0.011494 -0.040732 68 0.000676 0.010913 -0.034292 69 -0.010518 -0.015080 -0.030034 70 0.000471 0.006882 -0.024159 71 0.002774 -0.004666 -0.025692 72 0.001428 0.011458 -0.031012 73 0.001709 0.008204 -0.049467 74 0.000027 0.012239 -0.043932 75 0.001502 0.008991 -0.046780 76 0.002601 0.012598 -0.038744 77 0.001000 0.008699 -0.049851 78 0.002109 0.008772 -0.046383 79 -0.001664 -0.000379 -0.008354 80 0.000085 -0.005189 -0.006233 81 0.002205 -0.001680 -0.011530 82 -0.000300 -0.003889 -0.007121 83 0.002028 -0.002153 -0.009125 84 0.001498 -0.005884 -0.001327 85 0.000443 0.034258 0.095991 86 0.000534 0.034315 0.094077 87 -0.001345 0.039627 0.102718 88 -0.003115 0.034116 0.098072 89 -0.001151 0.032904 0.103461 90 -0.000232 0.033705 0.099892 91 0.000898 -0.015360 -0.091030 92 -0.000267 -0.017445 -0.099715 93 -0.000531 -0.016496 -0.094954 94 0.000681 -0.019475 -0.099797 95 -0.001192 -0.017956 -0.097440 96 -0.000902 -0.012497 -0.096084 97 0.000189 0.021848 0.153264 98 0.000827 0.021524 0.155071 99 -0.000371 0.022494 0.154548 100 0.000433 0.022203 0.155049 101 0.000710 0.021165 0.153970 102 0.000376 0.021547 0.154648 103 0.002312 -0.017049 0.014165 104 0.002276 -0.018152 0.014653 105 -0.001219 -0.016828 0.012321 106 -0.000824 -0.017752 0.012189 107 -0.000695 -0.015632 0.013659 108 -0.000242 -0.017010 0.016009 109 -0.000165 -0.170116 -0.168583 110 0.000522 -0.169620 -0.169816 111 0.000251 -0.169204 -0.168984 112 -0.000188 -0.168986 -0.169477 113 -0.001178 -0.168448 -0.169916 114 -0.001297 -0.169618 -0.169765 115 -0.000471 0.069899 -0.202668 116 -0.001206 0.070488 -0.202478 117 -0.000484 0.069596 -0.201246 118 -0.000844 0.068449 -0.203186 119 0.000629 0.067125 -0.203106 120 0.000147 0.070120 -0.202013 121 -0.000130 0.066807 -0.341911 122 -0.000326 0.066545 -0.339345 123 0.000088 0.067732 -0.336342 124 0.000346 0.067504 -0.336047 125 -0.000077 0.066195 -0.349725 126 0.000168 0.065147 -0.350575 127 -0.000028 -0.030151 -0.205463 128 -0.000007 -0.030634 -0.207846 129 0.000057 -0.030981 -0.210399 130 -0.000022 -0.031062 -0.210039 131 -0.000012 -0.029028 -0.197152 132 -0.000031 -0.029037 -0.196225 133 0.037420 -0.248816 -1.590641 ---------------------------------------- Tot -0.189674 -0.522000 -1.300523 ---------------------------------------- Max 1.635591 Res 0.187584 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.635591 constrained Stress-tensor-Voigt (kbar): -24.80 -23.27 -15.05 0.52 -0.04 0.02 (Free)E + p*V (eV/cell) -117906.8466 Target enthalpy (eV/cell) -117976.4663 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 1.854 -0.032 1.661 1.865 1.670 -0.079 -0.132 -0.081 0.007 0.006 0.004 0.006 0.007 2 6.757 1.844 -0.027 1.644 1.919 1.641 -0.078 -0.140 -0.076 0.007 0.006 0.004 0.006 0.007 3 6.757 1.845 -0.028 1.644 1.914 1.645 -0.076 -0.140 -0.078 0.007 0.006 0.004 0.006 0.007 4 6.769 1.848 -0.030 1.657 1.900 1.660 -0.081 -0.140 -0.075 0.007 0.006 0.004 0.006 0.007 5 6.747 1.845 -0.026 1.629 1.919 1.640 -0.075 -0.139 -0.076 0.007 0.006 0.004 0.006 0.007 6 6.759 1.845 -0.028 1.633 1.906 1.665 -0.077 -0.138 -0.076 0.007 0.006 0.004 0.006 0.007 7 6.765 1.843 -0.028 1.633 1.919 1.664 -0.078 -0.142 -0.077 0.007 0.006 0.004 0.006 0.007 8 6.750 1.845 -0.027 1.632 1.916 1.645 -0.077 -0.139 -0.076 0.007 0.006 0.004 0.006 0.007 9 6.721 1.852 -0.031 1.697 1.720 1.718 -0.089 -0.083 -0.091 0.006 0.006 0.004 0.005 0.008 10 6.759 1.844 -0.027 1.652 1.918 1.638 -0.079 -0.140 -0.076 0.007 0.006 0.004 0.006 0.007 11 6.761 1.845 -0.028 1.654 1.911 1.643 -0.076 -0.139 -0.079 0.007 0.006 0.004 0.006 0.007 12 6.718 1.859 -0.032 1.681 1.765 1.679 -0.085 -0.098 -0.080 0.007 0.006 0.004 0.006 0.006 25 6.817 1.859 -0.044 1.758 1.771 1.755 -0.104 -0.113 -0.102 0.007 0.008 0.006 0.008 0.007 26 6.812 1.859 -0.043 1.758 1.763 1.754 -0.103 -0.112 -0.102 0.007 0.008 0.006 0.008 0.007 27 6.821 1.858 -0.044 1.763 1.769 1.757 -0.105 -0.112 -0.102 0.007 0.008 0.006 0.008 0.007 28 6.815 1.859 -0.043 1.758 1.770 1.753 -0.103 -0.113 -0.102 0.007 0.008 0.006 0.008 0.007 29 6.825 1.858 -0.044 1.765 1.773 1.758 -0.106 -0.112 -0.103 0.007 0.008 0.006 0.008 0.007 30 6.819 1.858 -0.043 1.761 1.770 1.756 -0.104 -0.112 -0.103 0.007 0.008 0.006 0.008 0.007 31 6.813 1.859 -0.043 1.757 1.767 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 1.758 1.773 1.755 -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 1.766 1.751 -0.103 -0.112 -0.101 0.007 0.008 0.006 0.008 0.007 34 6.841 1.858 -0.047 1.775 1.775 1.770 -0.109 -0.110 -0.108 0.007 0.009 0.006 0.008 0.007 35 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 36 6.813 1.858 -0.043 1.755 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 1.758 1.765 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 50 6.821 1.855 -0.041 1.768 1.754 1.765 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 51 6.825 1.854 -0.042 1.768 1.759 1.766 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 52 6.821 1.854 -0.042 1.768 1.755 1.765 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 53 6.823 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 1.855 -0.042 1.768 1.756 1.765 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 55 6.824 1.856 -0.042 1.765 1.762 1.766 -0.105 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 56 6.824 1.856 -0.042 1.765 1.762 1.766 -0.105 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 57 6.823 1.855 -0.042 1.765 1.761 1.766 -0.105 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 58 6.824 1.855 -0.042 1.765 1.761 1.766 -0.105 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 59 6.824 1.855 -0.042 1.765 1.762 1.766 -0.105 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 60 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 73 6.829 1.855 -0.043 1.770 1.763 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.770 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.770 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.830 1.855 -0.043 1.770 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 77 6.829 1.855 -0.043 1.770 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.829 1.855 -0.043 1.771 1.763 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 11.124 0.306 0.256 1.956 1.975 1.962 1.977 1.949 0.011 0.009 0.010 0.009 0.011 0.231 0.234 0.231 14 11.110 0.294 0.263 1.951 1.975 1.957 1.975 1.946 0.011 0.010 0.011 0.010 0.012 0.230 0.234 0.232 15 11.129 0.311 0.251 1.960 1.975 1.963 1.978 1.955 0.010 0.008 0.010 0.007 0.009 0.232 0.235 0.223 16 11.117 0.299 0.260 1.951 1.976 1.960 1.975 1.949 0.011 0.009 0.011 0.009 0.011 0.230 0.234 0.232 17 11.129 0.266 0.290 1.960 1.970 1.961 1.978 1.957 0.010 0.009 0.009 0.007 0.009 0.237 0.240 0.225 18 11.128 0.313 0.251 1.954 1.978 1.962 1.975 1.956 0.010 0.008 0.010 0.009 0.010 0.223 0.234 0.235 19 11.116 0.298 0.262 1.950 1.975 1.960 1.974 1.949 0.011 0.009 0.011 0.009 0.011 0.231 0.235 0.231 20 11.131 0.285 0.274 1.959 1.976 1.962 1.972 1.954 0.010 0.008 0.010 0.009 0.010 0.230 0.238 0.233 21 11.116 0.298 0.260 1.948 1.975 1.959 1.975 1.951 0.011 0.009 0.011 0.009 0.011 0.231 0.235 0.230 22 11.123 0.192 0.352 1.964 1.976 1.953 1.971 1.964 0.009 0.007 0.007 0.008 0.009 0.228 0.241 0.243 23 11.113 0.296 0.263 1.950 1.974 1.960 1.974 1.947 0.011 0.009 0.011 0.010 0.012 0.230 0.235 0.231 24 11.123 0.303 0.258 1.957 1.976 1.961 1.976 1.947 0.011 0.009 0.011 0.009 0.011 0.230 0.235 0.232 37 11.156 0.317 0.248 1.972 1.979 1.971 1.979 1.970 0.006 0.005 0.007 0.005 0.007 0.231 0.225 0.232 38 11.152 0.313 0.250 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 11.146 0.301 0.256 1.972 1.979 1.971 1.979 1.972 0.006 0.005 0.007 0.005 0.007 0.229 0.224 0.233 40 11.155 0.316 0.249 1.971 1.979 1.970 1.979 1.971 0.007 0.005 0.007 0.005 0.007 0.232 0.225 0.232 41 11.154 0.313 0.251 1.972 1.979 1.971 1.979 1.970 0.006 0.005 0.007 0.005 0.007 0.231 0.225 0.233 42 11.153 0.315 0.249 1.971 1.979 1.970 1.979 1.971 0.007 0.005 0.007 0.005 0.007 0.232 0.225 0.231 43 11.155 0.316 0.249 1.972 1.978 1.970 1.978 1.971 0.006 0.006 0.008 0.006 0.007 0.231 0.224 0.234 44 11.154 0.313 0.250 1.972 1.978 1.970 1.978 1.971 0.006 0.006 0.008 0.006 0.007 0.231 0.224 0.233 45 11.154 0.314 0.250 1.972 1.978 1.971 1.978 1.972 0.006 0.006 0.007 0.006 0.007 0.230 0.224 0.234 46 11.151 0.307 0.253 1.973 1.979 1.971 1.978 1.972 0.006 0.005 0.007 0.006 0.006 0.232 0.224 0.232 47 11.154 0.316 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 0.234 48 11.154 0.309 0.253 1.973 1.979 1.971 1.978 1.972 0.006 0.005 0.007 0.005 0.007 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 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 64 11.165 0.320 0.244 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 65 11.166 0.322 0.243 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 66 11.166 0.320 0.244 1.975 1.979 1.972 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 67 11.170 0.337 0.234 1.975 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.227 0.230 68 11.170 0.337 0.234 1.975 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.227 0.231 69 11.170 0.338 0.234 1.975 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.227 0.230 70 11.170 0.338 0.234 1.975 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.227 0.231 71 11.170 0.337 0.234 1.975 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.227 0.230 72 11.170 0.337 0.234 1.975 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.227 0.231 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 87 11.169 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.169 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.169 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.006 0.008 0.006 0.006 0.228 0.228 0.228 92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.006 0.008 0.006 0.006 0.228 0.228 0.228 93 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.006 0.008 0.006 0.006 0.228 0.228 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.006 0.008 0.006 0.006 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.006 0.008 0.006 0.006 0.228 0.228 0.228 96 11.183 0.371 0.214 1.977 1.978 1.974 1.977 1.977 0.005 0.006 0.008 0.006 0.006 0.228 0.228 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.553 1.667 0.004 0.174 0.286 0.146 0.022 0.042 0.012 0.038 0.049 0.041 0.042 0.030 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1231 MB siesta: ============================== Begin CG move = 3 ============================== outcoor: Atomic coordinates (fractional): 0.48035417 0.42219813 0.37305064 1 1 O 0.48449138 0.92051723 0.37207156 1 2 O 0.98464771 0.17069951 0.37261456 1 3 O 0.98586113 0.66928920 0.37303418 1 4 O 0.65108273 0.17031550 0.37266046 1 5 O 0.65079520 0.67039444 0.37272332 1 6 O 0.81832253 0.42067054 0.37224033 1 7 O 0.81749411 0.92077081 0.37208483 1 8 O 0.15783414 0.42676055 0.37600923 1 9 O 0.15100418 0.92056407 0.37218984 1 10 O 0.31744490 0.17080680 0.37274119 1 11 O 0.31508292 0.66329831 0.37511889 1 12 O 0.65254041 0.33678257 0.36394034 2 13 Zn 0.65128271 0.83729339 0.36394296 2 14 Zn 0.97633470 0.33344575 0.36354655 2 15 Zn 0.98413690 0.83777503 0.36394357 2 16 Zn 0.32476244 0.32979296 0.36258964 2 17 Zn 0.31757725 0.84181739 0.36374675 2 18 Zn 0.48424171 0.08768411 0.36375688 2 19 Zn 0.49144852 0.58826897 0.36286370 2 20 Zn 0.15117963 0.08715151 0.36376629 2 21 Zn 0.13983429 0.59864263 0.35905758 2 22 Zn 0.81769137 0.08797841 0.36382547 2 23 Zn 0.81660508 0.58836829 0.36368553 2 24 Zn 0.65082846 0.32913748 0.32096808 1 25 O 0.65105362 0.82891688 0.32100267 1 26 O 0.98551241 0.32972962 0.32120112 1 27 O 0.98433964 0.82911377 0.32099748 1 28 O 0.31682505 0.32948808 0.32113441 1 29 O 0.31774768 0.82847474 0.32110878 1 30 O 0.48442773 0.08118492 0.32058480 1 31 O 0.48410722 0.58141013 0.32066442 1 32 O 0.15118475 0.08121038 0.32065430 1 33 O 0.15129509 0.58068869 0.32103952 1 34 O 0.81757353 0.08098876 0.32061626 1 35 O 0.81767211 0.58119786 0.32063219 1 36 O 0.81756144 0.41244245 0.30918169 2 37 Zn 0.81785779 0.91285585 0.30917666 2 38 Zn 0.15113709 0.41271816 0.30887177 2 39 Zn 0.15108966 0.91275985 0.30918750 2 40 Zn 0.48447423 0.41255401 0.30916155 2 41 Zn 0.48417899 0.91282175 0.30918753 2 42 Zn 0.65103251 0.16267312 0.30771409 2 43 Zn 0.65093943 0.66238259 0.30770104 2 44 Zn 0.31780585 0.16275054 0.30772690 2 45 Zn 0.31765829 0.66264191 0.30763970 2 46 Zn 0.98424424 0.16273356 0.30789554 2 47 Zn 0.98447467 0.66275742 0.30788391 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 0.24501177 0.51413175 0.40896932 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 New_DM. Step: 4 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = -0.0000 0.0000 -8.0420 D Electric field for dipole correction = 0.000000 -0.000000 0.002223 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117977.9153 -117976.2187 -117976.3219 0.9531 -5.1796 Dipole moment in unit cell = 0.0000 -0.0000 25.0060 D Electric field for dipole correction = -0.000000 0.000000 -0.006912 Ry/Bohr/e siesta: 2 -118113.8273 -117965.5031 -117965.5457 2.2769 -1.3322 Dipole moment in unit cell = -0.0000 0.0000 -6.9360 D Electric field for dipole correction = 0.000000 -0.000000 0.001917 Ry/Bohr/e siesta: 3 -117977.0599 -117976.2153 -117976.3622 0.7701 -5.1134 Dipole moment in unit cell = -0.0000 0.0000 -6.1923 D Electric field for dipole correction = 0.000000 -0.000000 0.001712 Ry/Bohr/e siesta: 4 -117976.7092 -117976.1833 -117976.2553 0.0677 -5.0449 Dipole moment in unit cell = -0.0000 0.0000 -7.1156 D Electric field for dipole correction = 0.000000 -0.000000 0.001967 Ry/Bohr/e siesta: 5 -117976.9597 -117976.2160 -117976.3338 0.7237 -5.0669 Dipole moment in unit cell = -0.0000 0.0000 -7.0686 D Electric field for dipole correction = 0.000000 -0.000000 0.001954 Ry/Bohr/e siesta: 6 -117976.6661 -117976.1996 -117976.2622 0.3847 -4.9610 Dipole moment in unit cell = -0.0000 0.0000 -7.1469 D Electric field for dipole correction = 0.000000 -0.000000 0.001975 Ry/Bohr/e siesta: 7 -117976.6722 -117976.2023 -117976.2867 0.4002 -4.9519 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: 8 -117976.6217 -117976.2005 -117976.2817 0.1457 -4.9092 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: 9 -117976.6078 -117976.2034 -117976.3044 0.1058 -4.9173 Dipole moment in unit cell = -0.0000 0.0000 -6.8756 D Electric field for dipole correction = 0.000000 -0.000000 0.001900 Ry/Bohr/e siesta: 10 -117976.5984 -117976.2188 -117976.3214 0.1750 -4.9537 Dipole moment in unit cell = -0.0000 0.0000 -6.8133 D Electric field for dipole correction = 0.000000 -0.000000 0.001883 Ry/Bohr/e siesta: 11 -117976.6035 -117976.2369 -117976.3324 0.2160 -4.9620 Dipole moment in unit cell = -0.0000 0.0000 -6.6752 D Electric field for dipole correction = 0.000000 -0.000000 0.001845 Ry/Bohr/e siesta: 12 -117976.5819 -117976.2693 -117976.3591 0.1069 -4.9453 Dipole moment in unit cell = -0.0000 0.0000 -6.7201 D Electric field for dipole correction = 0.000000 -0.000000 0.001857 Ry/Bohr/e siesta: 13 -117976.5794 -117976.2818 -117976.3868 0.0549 -4.9489 Dipole moment in unit cell = -0.0000 0.0000 -6.6720 D Electric field for dipole correction = 0.000000 -0.000000 0.001844 Ry/Bohr/e siesta: 14 -117976.5795 -117976.3030 -117976.4056 0.0432 -4.9692 Dipole moment in unit cell = -0.0000 0.0000 -6.5701 D Electric field for dipole correction = 0.000000 -0.000000 0.001816 Ry/Bohr/e siesta: 15 -117976.5735 -117976.3345 -117976.4325 0.0298 -4.9852 Dipole moment in unit cell = -0.0000 0.0000 -6.5560 D Electric field for dipole correction = 0.000000 -0.000000 0.001812 Ry/Bohr/e siesta: 16 -117976.5718 -117976.3451 -117976.4467 0.0146 -4.9905 Dipole moment in unit cell = -0.0000 0.0000 -6.5356 D Electric field for dipole correction = 0.000000 -0.000000 0.001806 Ry/Bohr/e siesta: 17 -117976.5700 -117976.3716 -117976.4729 0.0154 -4.9983 Dipole moment in unit cell = -0.0000 0.0000 -6.4981 D Electric field for dipole correction = 0.000000 -0.000000 0.001796 Ry/Bohr/e siesta: 18 -117976.5700 -117976.3982 -117976.5002 0.0192 -5.0067 Dipole moment in unit cell = -0.0000 0.0000 -6.5853 D Electric field for dipole correction = 0.000000 -0.000000 0.001820 Ry/Bohr/e siesta: 19 -117976.5695 -117976.4067 -117976.5082 0.0201 -4.9927 Dipole moment in unit cell = -0.0000 0.0000 -6.5986 D Electric field for dipole correction = 0.000000 -0.000000 0.001824 Ry/Bohr/e siesta: 20 -117976.5682 -117976.4473 -117976.5472 0.0087 -4.9889 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: 21 -117976.5681 -117976.4643 -117976.5649 0.0155 -4.9835 Dipole moment in unit cell = -0.0000 0.0000 -6.6494 D Electric field for dipole correction = 0.000000 -0.000000 0.001838 Ry/Bohr/e siesta: 22 -117976.5675 -117976.4869 -117976.5871 0.0126 -4.9794 Dipole moment in unit cell = -0.0000 0.0000 -6.6150 D Electric field for dipole correction = 0.000000 -0.000000 0.001828 Ry/Bohr/e siesta: 23 -117976.5667 -117976.4960 -117976.5965 0.0049 -4.9836 Dipole moment in unit cell = -0.0000 0.0000 -6.6280 D Electric field for dipole correction = 0.000000 -0.000000 0.001832 Ry/Bohr/e siesta: 24 -117976.5668 -117976.4918 -117976.5933 0.0056 -4.9818 Dipole moment in unit cell = -0.0000 0.0000 -6.5902 D Electric field for dipole correction = 0.000000 -0.000000 0.001822 Ry/Bohr/e siesta: 25 -117976.5666 -117976.5171 -117976.6184 0.0039 -4.9862 Dipole moment in unit cell = -0.0000 0.0000 -6.5858 D Electric field for dipole correction = 0.000000 -0.000000 0.001820 Ry/Bohr/e siesta: 26 -117976.5666 -117976.5193 -117976.6206 0.0040 -4.9870 Dipole moment in unit cell = -0.0000 0.0000 -6.5725 D Electric field for dipole correction = 0.000000 -0.000000 0.001817 Ry/Bohr/e siesta: 27 -117976.5665 -117976.5316 -117976.6330 0.0041 -4.9895 Dipole moment in unit cell = -0.0000 0.0000 -6.5768 D Electric field for dipole correction = 0.000000 -0.000000 0.001818 Ry/Bohr/e siesta: 28 -117976.5665 -117976.5488 -117976.6504 0.0021 -4.9885 Dipole moment in unit cell = -0.0000 0.0000 -6.5566 D Electric field for dipole correction = 0.000000 -0.000000 0.001812 Ry/Bohr/e siesta: 29 -117976.5665 -117976.5578 -117976.6594 0.0015 -4.9912 Dipole moment in unit cell = -0.0000 0.0000 -6.5653 D Electric field for dipole correction = 0.000000 -0.000000 0.001815 Ry/Bohr/e siesta: 30 -117976.5665 -117976.5592 -117976.6609 0.0010 -4.9900 Dipole moment in unit cell = -0.0000 0.0000 -6.5625 D Electric field for dipole correction = 0.000000 -0.000000 0.001814 Ry/Bohr/e siesta: 31 -117976.5664 -117976.5608 -117976.6624 0.0010 -4.9905 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: 32 -117976.5663 -117976.5609 -117976.6625 0.0010 -4.9902 Dipole moment in unit cell = -0.0000 0.0000 -6.5644 D Electric field for dipole correction = 0.000000 -0.000000 0.001814 Ry/Bohr/e siesta: 33 -117976.5663 -117976.5649 -117976.6665 0.0010 -4.9903 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: 34 -117976.5662 -117976.5658 -117976.6675 0.0009 -4.9899 Dipole moment in unit cell = -0.0000 0.0000 -6.5664 D Electric field for dipole correction = 0.000000 -0.000000 0.001815 Ry/Bohr/e siesta: 35 -117976.5664 -117976.5695 -117976.6712 0.0007 -4.9901 Dipole moment in unit cell = -0.0000 0.0000 -6.5664 D Electric field for dipole correction = 0.000000 -0.000000 0.001815 Ry/Bohr/e siesta: 36 -117976.5664 -117976.5700 -117976.6716 0.0007 -4.9901 Dipole moment in unit cell = -0.0000 0.0000 -6.5663 D Electric field for dipole correction = 0.000000 -0.000000 0.001815 Ry/Bohr/e siesta: 37 -117976.5664 -117976.5697 -117976.6713 0.0007 -4.9899 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: 38 -117976.5663 -117976.5710 -117976.6726 0.0004 -4.9903 Dipole moment in unit cell = -0.0000 0.0000 -6.5664 D Electric field for dipole correction = 0.000000 -0.000000 0.001815 Ry/Bohr/e siesta: E_KS(eV) = -117976.5702 siesta: Atomic forces (eV/Ang): 1 0.373200 0.021471 0.610084 2 0.173907 0.070634 0.201960 3 0.076938 -0.384942 0.250437 4 -1.247226 0.718434 0.865263 5 -0.069633 0.014616 0.161454 6 0.440323 0.371064 0.351488 7 -0.369272 0.422844 0.297057 8 0.006081 0.053059 0.145382 9 0.506910 0.774537 1.395940 10 -0.203596 0.037766 0.229240 11 -0.022193 -0.871590 0.402993 12 -0.311158 -0.574770 0.963637 13 -0.495118 0.234370 0.139700 14 -0.021069 -0.009772 0.006621 15 0.845464 0.391355 0.230381 16 -0.045296 -0.130908 0.098887 17 -0.436488 0.578444 0.054398 18 0.060300 -1.015188 0.241938 19 0.060442 -0.029433 0.029378 20 -0.677605 -0.151122 0.120587 21 -0.051274 0.115379 0.023709 22 1.315660 -0.837119 1.248306 23 0.014902 -0.116496 -0.001813 24 0.218600 -0.135100 0.100383 25 -0.055204 0.014868 0.226734 26 -0.020987 -0.064471 0.111591 27 0.063839 0.067110 0.201472 28 0.088632 -0.143585 0.168827 29 -0.015993 0.043351 -0.105954 30 -0.062118 -0.196541 0.282623 31 -0.044852 -0.000980 0.105381 32 -0.099173 -0.077048 0.039221 33 0.015656 -0.015651 0.102789 34 0.150881 -0.269235 -1.812535 35 0.013959 0.020008 0.121988 36 0.087760 -0.065775 0.121657 37 0.017151 0.081157 -0.095206 38 -0.073180 -0.004493 -0.065569 39 -0.018618 -0.163626 -0.208957 40 -0.029060 0.077527 -0.087154 41 0.008736 0.045368 -0.177317 42 0.093918 0.019585 -0.065062 43 0.003729 0.025437 -0.059719 44 0.076972 0.187958 -0.124716 45 -0.016427 -0.030746 -0.114861 46 0.198665 0.152678 -0.289443 47 0.021232 0.013559 -0.064132 48 -0.306242 0.187011 -0.360778 49 0.020438 0.000196 -0.008884 50 0.001046 -0.010795 -0.037899 51 0.009224 0.052819 -0.022101 52 0.011950 -0.011454 -0.010701 53 -0.027638 0.011976 -0.000035 54 -0.011107 -0.019010 -0.022316 55 -0.001076 0.013148 -0.036096 56 -0.009171 -0.000011 -0.004436 57 -0.000365 0.027211 -0.062056 58 0.044018 -0.033497 0.003130 59 -0.005516 0.034866 -0.017332 60 -0.037004 -0.025038 0.016665 61 -0.016034 -0.008596 0.077903 62 -0.018593 -0.023925 0.070703 63 0.012087 -0.007683 0.072739 64 0.024517 -0.021185 0.042457 65 0.012657 -0.014463 0.076253 66 -0.000078 0.003674 -0.005702 67 0.026745 -0.026859 -0.057697 68 0.001507 0.029225 -0.040637 69 -0.031571 -0.027364 -0.041576 70 -0.002453 0.018667 -0.022371 71 0.007716 -0.013223 -0.025968 72 0.003630 0.014430 -0.025080 73 0.002645 0.008085 -0.052885 74 0.001748 0.013277 -0.042533 75 0.000301 0.008502 -0.049755 76 -0.000255 0.013542 -0.035910 77 0.000984 0.008585 -0.051407 78 0.003067 0.007856 -0.040126 79 -0.004362 0.002074 -0.005431 80 -0.000322 -0.008939 -0.004635 81 0.005533 0.000493 -0.009010 82 0.000565 -0.006654 -0.006669 83 0.001239 -0.000158 -0.011218 84 0.001032 -0.007202 -0.003123 85 -0.000258 0.032911 0.096856 86 -0.000750 0.035175 0.092521 87 -0.000616 0.038390 0.103748 88 -0.002068 0.034906 0.094925 89 -0.001058 0.032491 0.105675 90 0.000086 0.034639 0.100368 91 0.000919 -0.016778 -0.093731 92 -0.000601 -0.016173 -0.099090 93 -0.001838 -0.017480 -0.094165 94 -0.000096 -0.018127 -0.098678 95 0.000188 -0.019129 -0.097426 96 0.000214 -0.011114 -0.095182 97 0.000023 0.022083 0.152906 98 0.000603 0.021315 0.155272 99 -0.000163 0.022742 0.154142 100 0.000717 0.021978 0.155367 101 0.000670 0.021198 0.153100 102 0.000363 0.021190 0.154607 103 0.002577 -0.016859 0.013965 104 0.002467 -0.018304 0.014231 105 -0.001462 -0.016572 0.012024 106 -0.001061 -0.017847 0.011788 107 -0.000686 -0.015276 0.013595 108 -0.000194 -0.017041 0.016005 109 0.000026 -0.170145 -0.168176 110 0.000569 -0.169603 -0.169804 111 0.000209 -0.169153 -0.168679 112 -0.000125 -0.168966 -0.169621 113 -0.001369 -0.168455 -0.169509 114 -0.001443 -0.169541 -0.169737 115 -0.000569 0.069812 -0.202637 116 -0.001420 0.070591 -0.202525 117 -0.000514 0.069461 -0.200950 118 -0.000840 0.068562 -0.203061 119 0.000725 0.067054 -0.203070 120 0.000317 0.070121 -0.202050 121 -0.000180 0.066782 -0.342300 122 -0.000321 0.066444 -0.339649 123 0.000136 0.067723 -0.336743 124 0.000368 0.067371 -0.336346 125 -0.000081 0.066142 -0.350059 126 0.000141 0.065045 -0.350857 127 -0.000032 -0.030099 -0.205086 128 0.000004 -0.030593 -0.207431 129 0.000065 -0.030922 -0.210013 130 -0.000016 -0.031026 -0.209612 131 -0.000011 -0.028977 -0.196776 132 -0.000036 -0.028983 -0.195815 133 -0.036716 -0.088983 -2.593973 ---------------------------------------- Tot 0.226039 -0.878447 -1.457110 ---------------------------------------- Max 2.593973 Res 0.275659 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 2.593973 constrained Stress-tensor-Voigt (kbar): -24.55 -22.66 -15.12 0.58 -0.30 0.24 (Free)E + p*V (eV/cell) -117907.9350 Target enthalpy (eV/cell) -117976.6719 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 1.858 -0.032 1.663 1.842 1.673 -0.079 -0.129 -0.081 0.007 0.006 0.004 0.005 0.007 2 6.759 1.844 -0.028 1.645 1.920 1.641 -0.078 -0.140 -0.075 0.007 0.006 0.004 0.006 0.007 3 6.760 1.845 -0.028 1.644 1.915 1.648 -0.075 -0.141 -0.079 0.007 0.006 0.004 0.006 0.007 4 6.771 1.851 -0.031 1.668 1.882 1.663 -0.082 -0.138 -0.074 0.007 0.007 0.005 0.007 0.007 5 6.747 1.845 -0.026 1.627 1.922 1.640 -0.075 -0.140 -0.076 0.007 0.006 0.004 0.006 0.007 6 6.765 1.845 -0.029 1.635 1.908 1.667 -0.078 -0.139 -0.075 0.007 0.006 0.004 0.006 0.007 7 6.769 1.843 -0.028 1.636 1.921 1.663 -0.078 -0.142 -0.076 0.007 0.006 0.004 0.006 0.007 8 6.751 1.845 -0.027 1.632 1.915 1.646 -0.077 -0.139 -0.076 0.007 0.006 0.004 0.006 0.007 9 6.689 1.845 -0.023 1.709 1.658 1.721 -0.088 -0.072 -0.087 0.005 0.005 0.004 0.005 0.007 10 6.763 1.843 -0.028 1.655 1.920 1.637 -0.079 -0.141 -0.075 0.007 0.006 0.004 0.006 0.007 11 6.767 1.845 -0.029 1.654 1.912 1.647 -0.074 -0.140 -0.080 0.007 0.006 0.004 0.006 0.007 12 6.684 1.860 -0.027 1.687 1.699 1.687 -0.082 -0.086 -0.080 0.007 0.005 0.004 0.005 0.005 25 6.818 1.858 -0.044 1.758 1.775 1.753 -0.104 -0.113 -0.101 0.007 0.008 0.006 0.008 0.007 26 6.811 1.859 -0.043 1.757 1.765 1.752 -0.103 -0.112 -0.101 0.007 0.008 0.006 0.008 0.007 27 6.822 1.858 -0.044 1.766 1.769 1.757 -0.105 -0.112 -0.102 0.007 0.008 0.006 0.008 0.007 28 6.817 1.858 -0.043 1.756 1.776 1.752 -0.103 -0.113 -0.102 0.007 0.008 0.006 0.008 0.007 29 6.830 1.859 -0.046 1.769 1.772 1.762 -0.107 -0.111 -0.104 0.007 0.008 0.006 0.008 0.007 30 6.820 1.858 -0.044 1.760 1.772 1.757 -0.104 -0.112 -0.103 0.007 0.008 0.006 0.008 0.007 31 6.815 1.859 -0.043 1.756 1.772 1.751 -0.103 -0.113 -0.101 0.007 0.008 0.006 0.008 0.007 32 6.823 1.859 -0.044 1.762 1.774 1.756 -0.105 -0.112 -0.102 0.007 0.008 0.006 0.008 0.007 33 6.813 1.859 -0.043 1.758 1.770 1.749 -0.103 -0.113 -0.101 0.007 0.008 0.006 0.008 0.007 34 6.859 1.861 -0.051 1.791 1.764 1.786 -0.114 -0.104 -0.113 0.008 0.009 0.007 0.009 0.007 35 6.813 1.859 -0.043 1.756 1.770 1.753 -0.102 -0.113 -0.101 0.007 0.008 0.006 0.008 0.007 36 6.815 1.858 -0.043 1.755 1.777 1.749 -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 1.759 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 6.827 1.854 -0.042 1.769 1.760 1.768 -0.106 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.822 1.854 -0.041 1.768 1.756 1.765 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 53 6.823 1.854 -0.042 1.767 1.759 1.765 -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 1.757 1.765 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 55 6.824 1.856 -0.042 1.764 1.763 1.765 -0.105 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 56 6.824 1.855 -0.042 1.765 1.763 1.765 -0.105 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 57 6.823 1.855 -0.042 1.765 1.761 1.766 -0.105 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 58 6.824 1.855 -0.042 1.766 1.762 1.766 -0.105 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 59 6.824 1.855 -0.042 1.764 1.764 1.765 -0.105 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 60 6.826 1.855 -0.043 1.767 1.762 1.767 -0.105 -0.108 -0.105 0.007 0.008 0.006 0.008 0.007 73 6.829 1.855 -0.043 1.770 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.770 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.770 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.830 1.855 -0.043 1.770 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 77 6.829 1.855 -0.043 1.770 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 79 6.816 1.855 -0.041 1.765 1.748 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.816 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.816 1.855 -0.041 1.765 1.748 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.816 1.855 -0.041 1.765 1.747 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.138 0.317 0.252 1.957 1.975 1.964 1.977 1.950 0.010 0.009 0.010 0.008 0.010 0.232 0.234 0.231 14 11.113 0.297 0.261 1.952 1.975 1.958 1.975 1.946 0.011 0.009 0.011 0.009 0.011 0.229 0.234 0.232 15 11.141 0.326 0.247 1.960 1.974 1.964 1.979 1.957 0.009 0.008 0.010 0.007 0.009 0.233 0.235 0.221 16 11.125 0.305 0.258 1.952 1.977 1.962 1.975 1.951 0.010 0.009 0.011 0.009 0.011 0.230 0.233 0.234 17 11.132 0.270 0.289 1.961 1.969 1.961 1.978 1.958 0.009 0.009 0.009 0.007 0.009 0.238 0.239 0.225 18 11.142 0.329 0.245 1.955 1.979 1.964 1.974 1.957 0.010 0.007 0.010 0.009 0.010 0.222 0.233 0.238 19 11.123 0.301 0.260 1.951 1.975 1.962 1.974 1.950 0.011 0.009 0.011 0.009 0.011 0.232 0.235 0.231 20 11.137 0.291 0.272 1.960 1.975 1.963 1.972 1.956 0.009 0.008 0.010 0.009 0.010 0.230 0.237 0.235 21 11.119 0.301 0.258 1.949 1.975 1.961 1.976 1.953 0.011 0.009 0.011 0.009 0.011 0.231 0.234 0.230 22 11.120 0.200 0.348 1.968 1.975 1.952 1.968 1.968 0.007 0.007 0.007 0.008 0.008 0.227 0.232 0.244 23 11.118 0.300 0.261 1.951 1.975 1.961 1.974 1.947 0.011 0.009 0.011 0.009 0.011 0.231 0.235 0.231 24 11.130 0.308 0.255 1.958 1.976 1.963 1.976 1.949 0.010 0.008 0.010 0.008 0.010 0.231 0.234 0.232 37 11.158 0.319 0.247 1.972 1.979 1.972 1.979 1.970 0.006 0.005 0.007 0.005 0.007 0.231 0.226 0.232 38 11.151 0.313 0.250 1.971 1.979 1.970 1.979 1.970 0.007 0.005 0.007 0.005 0.007 0.231 0.225 0.231 39 11.143 0.296 0.258 1.972 1.979 1.971 1.979 1.973 0.006 0.005 0.007 0.005 0.007 0.226 0.226 0.234 40 11.157 0.318 0.248 1.971 1.979 1.971 1.979 1.971 0.006 0.005 0.007 0.005 0.007 0.233 0.226 0.231 41 11.156 0.313 0.251 1.972 1.980 1.971 1.979 1.971 0.006 0.005 0.007 0.005 0.007 0.230 0.227 0.232 42 11.153 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 43 11.155 0.316 0.249 1.973 1.978 1.970 1.978 1.971 0.006 0.005 0.007 0.006 0.007 0.231 0.224 0.234 44 11.153 0.312 0.251 1.973 1.978 1.971 1.978 1.971 0.006 0.005 0.007 0.006 0.007 0.231 0.225 0.232 45 11.155 0.314 0.250 1.972 1.978 1.971 1.978 1.972 0.006 0.005 0.007 0.006 0.007 0.229 0.225 0.234 46 11.150 0.303 0.255 1.973 1.979 1.971 1.978 1.972 0.006 0.005 0.007 0.005 0.006 0.231 0.226 0.230 47 11.155 0.317 0.248 1.972 1.978 1.971 1.978 1.972 0.006 0.005 0.007 0.006 0.007 0.230 0.224 0.234 48 11.155 0.303 0.257 1.973 1.979 1.971 1.979 1.972 0.006 0.005 0.007 0.005 0.006 0.232 0.228 0.230 61 11.166 0.322 0.243 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 62 11.166 0.322 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 63 11.165 0.321 0.243 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 64 11.166 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 11.166 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 1.979 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 0.214 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 2.473 1.523 0.005 0.186 0.292 0.158 0.029 0.046 0.019 0.042 0.049 0.046 0.042 0.036 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1236 MB siesta: ============================== Begin CG move = 4 ============================== outcoor: Atomic coordinates (fractional): 0.48036299 0.42219511 0.37304689 1 1 O 0.48449114 0.92051791 0.37206999 1 2 O 0.98464714 0.17069900 0.37261293 1 3 O 0.98585785 0.66929179 0.37303166 1 4 O 0.65108254 0.17031585 0.37265899 1 5 O 0.65079567 0.67039460 0.37272176 1 6 O 0.81832099 0.42067087 0.37223846 1 7 O 0.81749442 0.92077088 0.37208332 1 8 O 0.15781914 0.42674737 0.37599907 1 9 O 0.15100422 0.92056456 0.37218812 1 10 O 0.31744558 0.17080606 0.37273951 1 11 O 0.31508883 0.66331413 0.37511191 1 12 O 0.65253703 0.33678328 0.36393979 2 13 Zn 0.65128211 0.83729295 0.36394238 2 14 Zn 0.97635236 0.33345401 0.36354689 2 15 Zn 0.98413735 0.83777372 0.36394304 2 16 Zn 0.32474683 0.32980910 0.36259205 2 17 Zn 0.31757750 0.84180703 0.36374663 2 18 Zn 0.48424209 0.08768447 0.36375647 2 19 Zn 0.49143303 0.58826806 0.36286526 2 20 Zn 0.15117947 0.08715289 0.36376586 2 21 Zn 0.13985910 0.59861866 0.35906754 2 22 Zn 0.81769128 0.08797796 0.36382492 2 23 Zn 0.81660739 0.58836701 0.36368528 2 24 Zn 0.65082898 0.32913715 0.32096847 1 25 O 0.65105363 0.82891693 0.32100296 1 26 O 0.98550994 0.32972855 0.32120114 1 27 O 0.98433978 0.82911395 0.32099794 1 28 O 0.31682707 0.32948703 0.32113445 1 29 O 0.31774768 0.82847598 0.32110889 1 30 O 0.48442767 0.08118486 0.32058525 1 31 O 0.48410795 0.58140958 0.32066468 1 32 O 0.15118489 0.08121002 0.32065472 1 33 O 0.15129483 0.58068951 0.32103909 1 34 O 0.81757337 0.08098885 0.32061676 1 35 O 0.81767179 0.58119761 0.32063261 1 36 O 0.81756170 0.41244340 0.30918157 2 37 Zn 0.81785741 0.91285583 0.30917656 2 38 Zn 0.15113697 0.41271846 0.30887231 2 39 Zn 0.15108963 0.91276005 0.30918735 2 40 Zn 0.48447408 0.41255472 0.30916152 2 41 Zn 0.48417950 0.91282187 0.30918744 2 42 Zn 0.65103253 0.16267390 0.30771400 2 43 Zn 0.65093964 0.66238401 0.30770093 2 44 Zn 0.31780574 0.16275118 0.30772678 2 45 Zn 0.31765850 0.66264276 0.30763981 2 46 Zn 0.98424452 0.16273418 0.30789553 2 47 Zn 0.98447446 0.66275797 0.30788377 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 0.24500544 0.51413994 0.40897106 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) Dipole moment in unit cell = -0.0000 0.0000 -6.5558 D Electric field for dipole correction = 0.000000 -0.000000 0.001812 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117976.5657 -117976.5710 -117976.6727 0.0152 -4.9902 Dipole moment in unit cell = -0.0000 0.0000 -7.2055 D Electric field for dipole correction = 0.000000 -0.000000 0.001992 Ry/Bohr/e siesta: 2 -117976.7416 -117976.5552 -117976.6577 0.4385 -4.9661 Dipole moment in unit cell = -0.0000 0.0000 -6.5769 D Electric field for dipole correction = 0.000000 -0.000000 0.001818 Ry/Bohr/e siesta: 3 -117976.5667 -117976.5706 -117976.6259 0.0052 -4.9892 Dipole moment in unit cell = -0.0000 0.0000 -6.5694 D Electric field for dipole correction = 0.000000 -0.000000 0.001816 Ry/Bohr/e siesta: 4 -117976.5663 -117976.5707 -117976.6718 0.0011 -4.9897 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: 5 -117976.5664 -117976.5704 -117976.6720 0.0003 -4.9903 Dipole moment in unit cell = -0.0000 0.0000 -6.5644 D Electric field for dipole correction = 0.000000 -0.000000 0.001814 Ry/Bohr/e siesta: E_KS(eV) = -117976.5702 siesta: Atomic forces (eV/Ang): 1 0.370627 0.022233 0.612501 2 0.173578 0.070104 0.203001 3 0.077459 -0.383844 0.251310 4 -1.243996 0.715839 0.867396 5 -0.069624 0.014361 0.162183 6 0.438969 0.370201 0.352480 7 -0.367669 0.422241 0.298193 8 0.006067 0.052986 0.146385 9 0.508347 0.776231 1.405702 10 -0.203248 0.037452 0.230368 11 -0.022759 -0.869020 0.403922 12 -0.310991 -0.577413 0.968967 13 -0.493784 0.233788 0.138490 14 -0.020836 -0.009576 0.005963 15 0.843013 0.390408 0.228471 16 -0.045456 -0.130310 0.097692 17 -0.435230 0.572350 0.051800 18 0.060274 -1.014002 0.240515 19 0.060210 -0.029107 0.029599 20 -0.674489 -0.149712 0.118224 21 -0.051110 0.114879 0.022863 22 1.308226 -0.831495 1.231761 23 0.014781 -0.116220 -0.002396 24 0.217681 -0.134544 0.098976 25 -0.055188 0.014951 0.225603 26 -0.020954 -0.064318 0.111028 27 0.064593 0.067534 0.200945 28 0.088378 -0.143147 0.167768 29 -0.016720 0.044025 -0.105723 30 -0.061904 -0.196541 0.281734 31 -0.044589 -0.000994 0.104727 32 -0.099638 -0.076717 0.038673 33 0.015591 -0.015447 0.102157 34 0.151047 -0.269273 -1.804883 35 0.013949 0.019918 0.121202 36 0.087707 -0.065606 0.120747 37 0.016952 0.080917 -0.094737 38 -0.073036 -0.004478 -0.065125 39 -0.018420 -0.163421 -0.208938 40 -0.029060 0.077280 -0.086621 41 0.009009 0.045075 -0.176779 42 0.093775 0.019591 -0.064688 43 0.003710 0.025245 -0.059261 44 0.076950 0.187506 -0.124264 45 -0.016283 -0.031047 -0.114462 46 0.198288 0.152470 -0.288854 47 0.021046 0.013274 -0.063807 48 -0.305947 0.186798 -0.359894 49 0.020418 0.000235 -0.008826 50 0.001033 -0.010791 -0.037772 51 0.009215 0.052702 -0.021843 52 0.011931 -0.011404 -0.010618 53 -0.027586 0.011969 0.000044 54 -0.011088 -0.018970 -0.022179 55 -0.001070 0.013180 -0.035970 56 -0.009131 0.000036 -0.004345 57 -0.000334 0.027201 -0.061923 58 0.043892 -0.033421 0.003119 59 -0.005532 0.034853 -0.017226 60 -0.036916 -0.024973 0.016718 61 -0.016037 -0.008597 0.077819 62 -0.018566 -0.023913 0.070631 63 0.012086 -0.007694 0.072641 64 0.024476 -0.021174 0.042423 65 0.012657 -0.014466 0.076156 66 -0.000065 0.003675 -0.005650 67 0.026725 -0.026837 -0.057728 68 0.001508 0.029192 -0.040691 69 -0.031553 -0.027355 -0.041629 70 -0.002443 0.018639 -0.022453 71 0.007712 -0.013230 -0.026042 72 0.003626 0.014430 -0.025163 73 0.002653 0.008087 -0.052805 74 0.001752 0.013259 -0.042470 75 0.000300 0.008508 -0.049675 76 -0.000250 0.013528 -0.035836 77 0.000996 0.008594 -0.051325 78 0.003065 0.007856 -0.040055 79 -0.004356 0.002078 -0.005353 80 -0.000322 -0.008943 -0.004548 81 0.005531 0.000493 -0.008927 82 0.000572 -0.006641 -0.006591 83 0.001223 -0.000141 -0.011126 84 0.001042 -0.007206 -0.003049 85 -0.000258 0.032901 0.096817 86 -0.000747 0.035175 0.092478 87 -0.000616 0.038382 0.103708 88 -0.002072 0.034908 0.094889 89 -0.001055 0.032479 0.105635 90 0.000085 0.034640 0.100331 91 0.000921 -0.016773 -0.093779 92 -0.000599 -0.016169 -0.099142 93 -0.001836 -0.017482 -0.094221 94 -0.000098 -0.018122 -0.098717 95 0.000189 -0.019128 -0.097479 96 0.000214 -0.011112 -0.095225 97 0.000017 0.022106 0.152909 98 0.000605 0.021314 0.155272 99 -0.000168 0.022749 0.154147 100 0.000728 0.021978 0.155365 101 0.000662 0.021207 0.153104 102 0.000354 0.021204 0.154609 103 0.002572 -0.016887 0.013985 104 0.002467 -0.018324 0.014238 105 -0.001454 -0.016599 0.012048 106 -0.001050 -0.017877 0.011797 107 -0.000689 -0.015299 0.013613 108 -0.000199 -0.017054 0.016018 109 0.000025 -0.170137 -0.168210 110 0.000568 -0.169592 -0.169841 111 0.000209 -0.169145 -0.168718 112 -0.000123 -0.168955 -0.169660 113 -0.001371 -0.168448 -0.169546 114 -0.001440 -0.169531 -0.169777 115 -0.000570 0.069811 -0.202671 116 -0.001420 0.070590 -0.202554 117 -0.000516 0.069457 -0.200983 118 -0.000838 0.068568 -0.203089 119 0.000724 0.067057 -0.203102 120 0.000317 0.070121 -0.202078 121 -0.000181 0.066820 -0.342072 122 -0.000320 0.066494 -0.339420 123 0.000130 0.067764 -0.336515 124 0.000370 0.067416 -0.336118 125 -0.000080 0.066185 -0.349835 126 0.000139 0.065087 -0.350631 127 -0.000032 -0.030135 -0.205362 128 0.000004 -0.030630 -0.207707 129 0.000065 -0.030958 -0.210289 130 -0.000017 -0.031063 -0.209888 131 -0.000012 -0.029013 -0.197051 132 -0.000035 -0.029020 -0.196091 133 -0.037022 -0.090708 -2.594810 ---------------------------------------- Tot 0.223005 -0.879563 -1.454975 ---------------------------------------- Max 2.594810 Res 0.275243 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 2.594810 constrained Stress-tensor-Voigt (kbar): -24.55 -22.66 -15.12 0.58 -0.30 0.24 (Free)E + p*V (eV/cell) -117907.9302 Target enthalpy (eV/cell) -117976.6718 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 -0.032 1.663 1.842 1.673 -0.079 -0.129 -0.081 0.007 0.006 0.004 0.005 0.007 2 6.759 1.844 -0.028 1.645 1.920 1.641 -0.078 -0.140 -0.075 0.007 0.006 0.004 0.006 0.007 3 6.760 1.845 -0.028 1.644 1.915 1.648 -0.075 -0.141 -0.079 0.007 0.006 0.004 0.006 0.007 4 6.771 1.851 -0.031 1.668 1.882 1.663 -0.082 -0.138 -0.074 0.007 0.007 0.005 0.007 0.007 5 6.747 1.845 -0.026 1.627 1.922 1.640 -0.075 -0.140 -0.076 0.007 0.006 0.004 0.006 0.007 6 6.765 1.845 -0.029 1.635 1.908 1.667 -0.078 -0.139 -0.075 0.007 0.006 0.004 0.006 0.007 7 6.769 1.843 -0.028 1.636 1.921 1.663 -0.078 -0.142 -0.076 0.007 0.006 0.004 0.006 0.007 8 6.751 1.845 -0.027 1.632 1.915 1.646 -0.077 -0.139 -0.076 0.007 0.006 0.004 0.006 0.007 9 6.689 1.845 -0.023 1.709 1.659 1.721 -0.088 -0.072 -0.087 0.005 0.005 0.004 0.005 0.007 10 6.763 1.843 -0.028 1.655 1.920 1.637 -0.079 -0.141 -0.075 0.007 0.006 0.004 0.006 0.007 11 6.767 1.845 -0.029 1.654 1.912 1.646 -0.074 -0.140 -0.080 0.007 0.006 0.004 0.006 0.007 12 6.684 1.860 -0.027 1.687 1.699 1.687 -0.082 -0.086 -0.080 0.007 0.005 0.004 0.005 0.005 25 6.818 1.858 -0.044 1.758 1.775 1.753 -0.104 -0.113 -0.101 0.007 0.008 0.006 0.008 0.007 26 6.811 1.859 -0.043 1.757 1.765 1.752 -0.103 -0.112 -0.101 0.007 0.008 0.006 0.008 0.007 27 6.822 1.858 -0.044 1.766 1.769 1.757 -0.105 -0.112 -0.102 0.007 0.008 0.006 0.008 0.007 28 6.817 1.858 -0.043 1.756 1.776 1.752 -0.103 -0.113 -0.102 0.007 0.008 0.006 0.008 0.007 29 6.830 1.859 -0.046 1.769 1.772 1.762 -0.107 -0.111 -0.104 0.007 0.008 0.006 0.008 0.007 30 6.820 1.858 -0.044 1.760 1.772 1.757 -0.104 -0.112 -0.103 0.007 0.008 0.006 0.008 0.007 31 6.814 1.859 -0.043 1.756 1.772 1.751 -0.103 -0.113 -0.101 0.007 0.008 0.006 0.008 0.007 32 6.823 1.859 -0.044 1.762 1.774 1.756 -0.105 -0.112 -0.102 0.007 0.008 0.006 0.008 0.007 33 6.813 1.859 -0.043 1.758 1.770 1.749 -0.103 -0.113 -0.101 0.007 0.008 0.006 0.008 0.007 34 6.859 1.861 -0.051 1.791 1.764 1.786 -0.114 -0.104 -0.113 0.008 0.009 0.007 0.009 0.007 35 6.813 1.859 -0.043 1.756 1.770 1.753 -0.102 -0.113 -0.101 0.007 0.008 0.006 0.008 0.007 36 6.815 1.858 -0.043 1.755 1.777 1.749 -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 1.759 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 6.827 1.854 -0.042 1.769 1.760 1.768 -0.106 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.822 1.854 -0.041 1.768 1.756 1.765 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 53 6.823 1.854 -0.042 1.767 1.759 1.765 -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 1.757 1.765 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 55 6.824 1.856 -0.042 1.764 1.763 1.765 -0.105 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 56 6.824 1.855 -0.042 1.765 1.763 1.765 -0.105 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 57 6.823 1.855 -0.042 1.765 1.761 1.766 -0.105 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 58 6.824 1.855 -0.042 1.766 1.762 1.766 -0.105 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 59 6.824 1.855 -0.042 1.764 1.764 1.765 -0.105 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 60 6.826 1.855 -0.043 1.767 1.762 1.767 -0.105 -0.108 -0.105 0.007 0.008 0.006 0.008 0.007 73 6.829 1.855 -0.043 1.770 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.770 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.770 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.830 1.855 -0.043 1.770 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 77 6.829 1.855 -0.043 1.770 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 79 6.816 1.855 -0.041 1.765 1.748 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.816 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.816 1.855 -0.041 1.765 1.748 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.816 1.855 -0.041 1.765 1.747 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.138 0.317 0.252 1.957 1.975 1.964 1.977 1.950 0.010 0.009 0.010 0.008 0.010 0.232 0.234 0.231 14 11.113 0.297 0.261 1.952 1.975 1.958 1.975 1.946 0.011 0.009 0.011 0.009 0.011 0.229 0.234 0.232 15 11.141 0.326 0.247 1.960 1.974 1.964 1.979 1.957 0.009 0.008 0.010 0.007 0.009 0.233 0.235 0.221 16 11.125 0.305 0.258 1.952 1.977 1.962 1.975 1.951 0.010 0.009 0.011 0.009 0.011 0.230 0.233 0.234 17 11.132 0.270 0.289 1.961 1.969 1.961 1.978 1.958 0.009 0.009 0.009 0.007 0.009 0.238 0.239 0.225 18 11.142 0.329 0.245 1.955 1.979 1.964 1.974 1.957 0.010 0.007 0.010 0.009 0.010 0.222 0.233 0.238 19 11.123 0.301 0.260 1.951 1.975 1.962 1.974 1.950 0.011 0.009 0.011 0.009 0.011 0.232 0.235 0.231 20 11.137 0.291 0.272 1.960 1.975 1.963 1.972 1.956 0.009 0.008 0.010 0.009 0.010 0.230 0.237 0.235 21 11.119 0.301 0.258 1.949 1.975 1.961 1.976 1.953 0.011 0.009 0.011 0.009 0.011 0.231 0.234 0.230 22 11.120 0.200 0.348 1.968 1.975 1.952 1.968 1.968 0.007 0.007 0.007 0.008 0.008 0.227 0.232 0.244 23 11.118 0.300 0.261 1.951 1.975 1.961 1.974 1.947 0.011 0.009 0.011 0.009 0.011 0.231 0.235 0.231 24 11.130 0.308 0.255 1.958 1.976 1.963 1.976 1.949 0.010 0.008 0.010 0.008 0.010 0.231 0.234 0.232 37 11.158 0.319 0.247 1.972 1.979 1.972 1.979 1.970 0.006 0.005 0.007 0.005 0.007 0.231 0.226 0.232 38 11.151 0.313 0.250 1.971 1.979 1.970 1.979 1.970 0.007 0.005 0.007 0.005 0.007 0.231 0.225 0.231 39 11.143 0.296 0.258 1.972 1.979 1.971 1.979 1.973 0.006 0.005 0.007 0.005 0.007 0.226 0.226 0.234 40 11.157 0.318 0.248 1.971 1.979 1.971 1.979 1.971 0.006 0.005 0.007 0.005 0.007 0.233 0.226 0.231 41 11.156 0.313 0.251 1.972 1.980 1.971 1.979 1.971 0.006 0.005 0.007 0.005 0.007 0.230 0.227 0.232 42 11.153 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 43 11.155 0.316 0.249 1.973 1.978 1.970 1.978 1.971 0.006 0.005 0.007 0.006 0.007 0.231 0.224 0.234 44 11.153 0.312 0.251 1.973 1.978 1.971 1.978 1.971 0.006 0.005 0.007 0.006 0.007 0.231 0.225 0.232 45 11.155 0.314 0.250 1.972 1.978 1.971 1.978 1.972 0.006 0.005 0.007 0.006 0.007 0.229 0.225 0.234 46 11.150 0.303 0.255 1.973 1.979 1.971 1.978 1.972 0.006 0.005 0.007 0.005 0.006 0.231 0.226 0.230 47 11.155 0.317 0.248 1.972 1.978 1.971 1.978 1.972 0.006 0.005 0.007 0.006 0.007 0.230 0.224 0.234 48 11.155 0.303 0.257 1.973 1.979 1.971 1.979 1.972 0.006 0.005 0.007 0.005 0.006 0.232 0.228 0.230 61 11.166 0.322 0.243 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 62 11.166 0.322 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 63 11.165 0.321 0.243 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 64 11.166 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 11.166 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 1.979 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 0.214 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 2.473 1.524 0.005 0.186 0.292 0.158 0.029 0.046 0.019 0.042 0.049 0.046 0.042 0.036 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 1. Mean atomic displacement = 0.0307 * Maximum dynamic memory allocated = 1236 MB siesta: ============================== Begin CG move = 5 ============================== outcoor: Atomic coordinates (fractional): 0.47991116 0.42266943 0.37385131 1 1 O 0.48490337 0.92055312 0.37238451 1 2 O 0.98489782 0.17004802 0.37295561 1 3 O 0.98361581 0.67027231 0.37377373 1 4 O 0.65095806 0.17029295 0.37293975 1 5 O 0.65168479 0.67107013 0.37309985 1 6 O 0.81773982 0.42142031 0.37263781 1 7 O 0.81746472 0.92086181 0.37236438 1 8 O 0.16107032 0.43009622 0.37806984 1 9 O 0.15055614 0.92056487 0.37253515 1 10 O 0.31729807 0.16927155 0.37315712 1 11 O 0.31356659 0.65996385 0.37653547 1 12 O 0.65194334 0.33712260 0.36408031 2 13 Zn 0.65132244 0.83733803 0.36402868 2 14 Zn 0.97566492 0.33301009 0.36359985 2 15 Zn 0.98397410 0.83771600 0.36406196 2 16 Zn 0.32602941 0.32858162 0.36226936 2 17 Zn 0.31767293 0.84137440 0.36387040 2 18 Zn 0.48431895 0.08757887 0.36382845 2 19 Zn 0.49217750 0.58811632 0.36269503 2 20 Zn 0.15109074 0.08717239 0.36383627 2 21 Zn 0.13916466 0.60047442 0.35818534 2 22 Zn 0.81773673 0.08782311 0.36390159 2 23 Zn 0.81675190 0.58829554 0.36376530 2 24 Zn 0.65063424 0.32921241 0.32101264 1 25 O 0.65100535 0.82878864 0.32100968 1 26 O 0.98600487 0.33000889 0.32128715 1 27 O 0.98451267 0.82881735 0.32100627 1 28 O 0.31650271 0.32971979 0.32108332 1 29 O 0.31761262 0.82792911 0.32121702 1 30 O 0.48433981 0.08119168 0.32056828 1 31 O 0.48378735 0.58134282 0.32064467 1 32 O 0.15119846 0.08123207 0.32063960 1 33 O 0.15166090 0.58006420 0.32030677 1 34 O 0.81762717 0.08101259 0.32059881 1 35 O 0.81790971 0.58110925 0.32062629 1 36 O 0.81756196 0.41246045 0.30915650 2 37 Zn 0.81775241 0.91285070 0.30916216 2 38 Zn 0.15111392 0.41236611 0.30870321 2 39 Zn 0.15103046 0.91287717 0.30917039 2 40 Zn 0.48451595 0.41253780 0.30908869 2 41 Zn 0.48431137 0.91284180 0.30917201 2 42 Zn 0.65103882 0.16261064 0.30770177 2 43 Zn 0.65107735 0.66253470 0.30766073 2 44 Zn 0.31778578 0.16260058 0.30769366 2 45 Zn 0.31806078 0.66280783 0.30749680 2 46 Zn 0.98425108 0.16267181 0.30786855 2 47 Zn 0.98383765 0.66303235 0.30774534 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 0.24582958 0.51279758 0.40758192 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 New_DM. Step: 6 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = -0.0000 0.0000 -9.1924 D Electric field for dipole correction = 0.000000 -0.000000 0.002541 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117978.4566 -117976.7228 -117976.8244 0.9147 -5.0525 Dipole moment in unit cell = 0.0000 -0.0000 29.9252 D Electric field for dipole correction = -0.000000 0.000000 -0.008271 Ry/Bohr/e siesta: 2 -118134.8459 -117967.4004 -117967.4478 3.3872 -0.8082 Dipole moment in unit cell = -0.0000 0.0000 -8.4068 D Electric field for dipole correction = 0.000000 -0.000000 0.002324 Ry/Bohr/e siesta: 3 -117977.9889 -117976.7275 -117976.8757 0.8337 -5.0583 Dipole moment in unit cell = -0.0000 0.0000 -6.2162 D Electric field for dipole correction = 0.000000 -0.000000 0.001718 Ry/Bohr/e siesta: 4 -117977.2690 -117976.6736 -117976.7265 0.0866 -4.9997 Dipole moment in unit cell = -0.0000 0.0000 -7.1256 D Electric field for dipole correction = 0.000000 -0.000000 0.001970 Ry/Bohr/e siesta: 5 -117977.3717 -117976.7075 -117976.8229 0.6106 -5.0068 Dipole moment in unit cell = -0.0000 0.0000 -7.0785 D Electric field for dipole correction = 0.000000 -0.000000 0.001957 Ry/Bohr/e siesta: 6 -117977.3790 -117976.7059 -117976.7751 0.6175 -5.0150 Dipole moment in unit cell = -0.0000 0.0000 -7.1910 D Electric field for dipole correction = 0.000000 -0.000000 0.001988 Ry/Bohr/e siesta: 7 -117977.1874 -117976.7030 -117976.7738 0.1763 -4.8874 Dipole moment in unit cell = -0.0000 0.0000 -7.1980 D Electric field for dipole correction = 0.000000 -0.000000 0.001990 Ry/Bohr/e siesta: 8 -117977.1977 -117976.7071 -117976.7987 0.2625 -4.8963 Dipole moment in unit cell = -0.0000 0.0000 -7.2111 D Electric field for dipole correction = 0.000000 -0.000000 0.001993 Ry/Bohr/e siesta: 9 -117977.1993 -117976.7065 -117976.7903 0.2615 -4.8946 Dipole moment in unit cell = -0.0000 0.0000 -6.8399 D Electric field for dipole correction = 0.000000 -0.000000 0.001891 Ry/Bohr/e siesta: 10 -117977.1826 -117976.7378 -117976.8217 0.3221 -4.9470 Dipole moment in unit cell = -0.0000 0.0000 -6.6773 D Electric field for dipole correction = 0.000000 -0.000000 0.001846 Ry/Bohr/e siesta: 11 -117977.1464 -117976.7523 -117976.8282 0.1520 -4.9407 Dipole moment in unit cell = -0.0000 0.0000 -6.5136 D Electric field for dipole correction = 0.000000 -0.000000 0.001800 Ry/Bohr/e siesta: 12 -117977.1273 -117976.7740 -117976.8614 0.0325 -4.9525 Dipole moment in unit cell = -0.0000 0.0000 -6.4837 D Electric field for dipole correction = 0.000000 -0.000000 0.001792 Ry/Bohr/e siesta: 13 -117977.1427 -117976.8082 -117976.9058 0.1145 -4.9676 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: 14 -117977.1336 -117976.8137 -117976.9004 0.0599 -4.9731 Dipole moment in unit cell = -0.0000 0.0000 -6.4005 D Electric field for dipole correction = 0.000000 -0.000000 0.001769 Ry/Bohr/e siesta: 15 -117977.1300 -117976.8612 -117976.9540 0.0470 -4.9784 Dipole moment in unit cell = -0.0000 0.0000 -6.3957 D Electric field for dipole correction = 0.000000 -0.000000 0.001768 Ry/Bohr/e siesta: 16 -117977.1265 -117976.8855 -117976.9797 0.0226 -4.9758 Dipole moment in unit cell = -0.0000 0.0000 -6.3872 D Electric field for dipole correction = 0.000000 -0.000000 0.001765 Ry/Bohr/e siesta: 17 -117977.1258 -117976.9022 -117977.0004 0.0144 -4.9805 Dipole moment in unit cell = -0.0000 0.0000 -6.4220 D Electric field for dipole correction = 0.000000 -0.000000 0.001775 Ry/Bohr/e siesta: 18 -117977.1255 -117976.9608 -117977.0576 0.0106 -4.9819 Dipole moment in unit cell = -0.0000 0.0000 -6.4227 D Electric field for dipole correction = 0.000000 -0.000000 0.001775 Ry/Bohr/e siesta: 19 -117977.1238 -117976.9932 -117977.0901 0.0147 -4.9801 Dipole moment in unit cell = -0.0000 0.0000 -6.4765 D Electric field for dipole correction = 0.000000 -0.000000 0.001790 Ry/Bohr/e siesta: 20 -117977.1240 -117977.0262 -117977.1244 0.0076 -4.9710 Dipole moment in unit cell = -0.0000 0.0000 -6.4746 D Electric field for dipole correction = 0.000000 -0.000000 0.001790 Ry/Bohr/e siesta: 21 -117977.1239 -117977.0303 -117977.1270 0.0067 -4.9710 Dipole moment in unit cell = -0.0000 0.0000 -6.4878 D Electric field for dipole correction = 0.000000 -0.000000 0.001793 Ry/Bohr/e siesta: 22 -117977.1238 -117977.0633 -117977.1598 0.0094 -4.9676 Dipole moment in unit cell = -0.0000 0.0000 -6.4901 D Electric field for dipole correction = 0.000000 -0.000000 0.001794 Ry/Bohr/e siesta: 23 -117977.1236 -117977.0672 -117977.1634 0.0104 -4.9674 Dipole moment in unit cell = -0.0000 0.0000 -6.4534 D Electric field for dipole correction = 0.000000 -0.000000 0.001784 Ry/Bohr/e siesta: 24 -117977.1233 -117977.0898 -117977.1861 0.0064 -4.9720 Dipole moment in unit cell = -0.0000 0.0000 -6.4404 D Electric field for dipole correction = 0.000000 -0.000000 0.001780 Ry/Bohr/e siesta: 25 -117977.1233 -117977.0996 -117977.1964 0.0056 -4.9736 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: 26 -117977.1232 -117977.1013 -117977.1983 0.0060 -4.9738 Dipole moment in unit cell = -0.0000 0.0000 -6.4384 D Electric field for dipole correction = 0.000000 -0.000000 0.001780 Ry/Bohr/e siesta: 27 -117977.1233 -117977.1047 -117977.2016 0.0067 -4.9742 Dipole moment in unit cell = -0.0000 0.0000 -6.4402 D Electric field for dipole correction = 0.000000 -0.000000 0.001780 Ry/Bohr/e siesta: 28 -117977.1233 -117977.1207 -117977.2176 0.0024 -4.9726 Dipole moment in unit cell = -0.0000 0.0000 -6.4363 D Electric field for dipole correction = 0.000000 -0.000000 0.001779 Ry/Bohr/e siesta: 29 -117977.1233 -117977.1228 -117977.2195 0.0021 -4.9730 Dipole moment in unit cell = -0.0000 0.0000 -6.4354 D Electric field for dipole correction = 0.000000 -0.000000 0.001779 Ry/Bohr/e siesta: 30 -117977.1233 -117977.1240 -117977.2208 0.0020 -4.9730 Dipole moment in unit cell = -0.0000 0.0000 -6.4375 D Electric field for dipole correction = 0.000000 -0.000000 0.001779 Ry/Bohr/e siesta: 31 -117977.1231 -117977.1268 -117977.2236 0.0011 -4.9734 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: 32 -117977.1231 -117977.1255 -117977.2224 0.0014 -4.9732 Dipole moment in unit cell = -0.0000 0.0000 -6.4388 D Electric field for dipole correction = 0.000000 -0.000000 0.001780 Ry/Bohr/e siesta: 33 -117977.1230 -117977.1249 -117977.2217 0.0016 -4.9736 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: 34 -117977.1230 -117977.1232 -117977.2201 0.0016 -4.9738 Dipole moment in unit cell = -0.0000 0.0000 -6.4369 D Electric field for dipole correction = 0.000000 -0.000000 0.001779 Ry/Bohr/e siesta: 35 -117977.1231 -117977.1233 -117977.2201 0.0015 -4.9739 Dipole moment in unit cell = -0.0000 0.0000 -6.4368 D Electric field for dipole correction = 0.000000 -0.000000 0.001779 Ry/Bohr/e siesta: 36 -117977.1230 -117977.1240 -117977.2209 0.0011 -4.9738 Dipole moment in unit cell = -0.0000 0.0000 -6.4392 D Electric field for dipole correction = 0.000000 -0.000000 0.001780 Ry/Bohr/e siesta: 37 -117977.1230 -117977.1249 -117977.2218 0.0006 -4.9733 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: 38 -117977.1229 -117977.1248 -117977.2217 0.0005 -4.9732 Dipole moment in unit cell = -0.0000 0.0000 -6.4409 D Electric field for dipole correction = 0.000000 -0.000000 0.001780 Ry/Bohr/e siesta: 39 -117977.1229 -117977.1242 -117977.2211 0.0007 -4.9731 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: 40 -117977.1229 -117977.1243 -117977.2212 0.0007 -4.9732 Dipole moment in unit cell = -0.0000 0.0000 -6.4395 D Electric field for dipole correction = 0.000000 -0.000000 0.001780 Ry/Bohr/e siesta: 41 -117977.1229 -117977.1247 -117977.2216 0.0004 -4.9734 Dipole moment in unit cell = -0.0000 0.0000 -6.4395 D Electric field for dipole correction = 0.000000 -0.000000 0.001780 Ry/Bohr/e siesta: E_KS(eV) = -117977.1248 siesta: Atomic forces (eV/Ang): 1 0.206259 0.003626 0.591339 2 0.053091 -0.017897 0.140996 3 0.034869 -0.194820 0.243302 4 -0.444092 0.319583 0.608531 5 -0.036832 0.050943 0.133030 6 0.210964 0.225636 0.314091 7 -0.220212 0.230133 0.241613 8 -0.010694 0.047302 0.090973 9 0.272005 0.440787 0.921245 10 -0.080204 -0.045123 0.156821 11 0.007075 -0.520592 0.388866 12 -0.353180 -0.593026 0.919496 13 -0.389630 0.161026 0.166379 14 0.012122 0.020707 -0.002047 15 0.684942 0.306175 0.275219 16 -0.039311 -0.059499 0.097906 17 -0.368551 0.631087 0.135718 18 0.010173 -0.956229 0.296932 19 0.085123 -0.045268 0.015946 20 -0.577476 -0.059161 0.213447 21 -0.054689 0.018767 -0.007213 22 0.845065 -0.502585 1.462207 23 -0.019854 -0.051495 -0.015364 24 0.138204 -0.081404 0.064638 25 -0.047834 0.019626 0.286764 26 -0.019168 -0.051200 0.146723 27 0.020835 0.043060 0.287592 28 0.074663 -0.106847 0.215846 29 0.018200 0.020298 -0.052422 30 -0.048961 -0.158270 0.362938 31 -0.038658 -0.001920 0.139011 32 -0.051999 -0.070816 0.097595 33 0.013808 -0.012589 0.136657 34 0.094252 -0.188980 -1.545638 35 0.011609 0.017848 0.162326 36 0.047598 -0.065643 0.159741 37 0.019202 0.056002 -0.075596 38 -0.037828 -0.012912 -0.047890 39 -0.038059 -0.203096 -0.275902 40 -0.007185 0.039210 -0.071450 41 0.010358 0.035388 -0.184124 42 0.047097 0.005376 -0.044717 43 0.000214 0.037498 -0.053729 44 0.073658 0.140936 -0.106725 45 -0.013174 -0.023834 -0.127656 46 0.213824 0.157715 -0.330671 47 0.023523 0.031898 -0.053118 48 -0.274294 0.155853 -0.387142 49 0.023065 -0.004528 -0.001821 50 0.002393 -0.015059 -0.036857 51 0.010131 0.041810 -0.089221 52 0.017952 -0.015712 -0.004915 53 -0.031717 0.014159 -0.006375 54 -0.018387 -0.025076 -0.013739 55 -0.001651 0.017744 -0.034286 56 -0.012209 -0.004584 -0.006110 57 0.000661 0.036255 -0.059073 58 0.039940 -0.029545 -0.045380 59 -0.006000 0.043023 -0.018427 60 -0.029107 -0.018926 -0.032579 61 -0.017579 -0.009310 0.072904 62 -0.020052 -0.024998 0.058846 63 0.013821 -0.006752 0.067395 64 0.026746 -0.020004 0.026957 65 0.012505 -0.015338 0.069717 66 -0.001328 0.002274 -0.009709 67 0.025010 -0.030417 -0.073142 68 0.001625 0.032840 -0.055059 69 -0.032257 -0.029147 -0.056506 70 -0.004282 0.022779 -0.032249 71 0.010102 -0.017412 -0.035813 72 0.005393 0.018155 -0.033947 73 0.002979 0.007626 -0.051220 74 0.001559 0.013448 -0.038814 75 0.000014 0.007819 -0.047823 76 -0.000152 0.013510 -0.032492 77 0.000935 0.007896 -0.049296 78 0.003133 0.008556 -0.036789 79 -0.003677 0.002732 -0.004085 80 -0.000444 -0.009611 -0.002397 81 0.005009 0.001159 -0.008047 82 0.000938 -0.007293 -0.004154 83 0.000904 0.001051 -0.008997 84 0.000812 -0.008054 -0.000450 85 -0.000283 0.033471 0.095893 86 -0.000397 0.035116 0.090867 87 -0.000554 0.039040 0.102936 88 -0.002255 0.035060 0.093439 89 -0.001004 0.032452 0.104777 90 -0.000077 0.034578 0.098754 91 0.000873 -0.017588 -0.093913 92 -0.000485 -0.015488 -0.100160 93 -0.001468 -0.018760 -0.094984 94 -0.000146 -0.017466 -0.099678 95 -0.000074 -0.020081 -0.098355 96 0.000116 -0.010517 -0.096313 97 0.000016 0.022059 0.152748 98 0.000637 0.021211 0.155308 99 -0.000140 0.022691 0.153966 100 0.000670 0.021882 0.155528 101 0.000665 0.021222 0.153052 102 0.000378 0.021064 0.154812 103 0.002538 -0.016755 0.013868 104 0.002477 -0.018473 0.014346 105 -0.001413 -0.016436 0.011844 106 -0.001051 -0.017944 0.011852 107 -0.000698 -0.015069 0.013337 108 -0.000211 -0.017106 0.016075 109 0.000007 -0.170195 -0.168165 110 0.000560 -0.169531 -0.169849 111 0.000199 -0.169185 -0.168650 112 -0.000095 -0.168958 -0.169590 113 -0.001350 -0.168451 -0.169513 114 -0.001462 -0.169423 -0.169858 115 -0.000567 0.069755 -0.202573 116 -0.001454 0.070667 -0.202673 117 -0.000523 0.069434 -0.200979 118 -0.000835 0.068667 -0.203220 119 0.000723 0.066980 -0.202993 120 0.000347 0.070152 -0.202133 121 -0.000167 0.066885 -0.342126 122 -0.000327 0.066456 -0.339451 123 0.000122 0.067841 -0.336558 124 0.000379 0.067382 -0.336150 125 -0.000093 0.066230 -0.349907 126 0.000146 0.065062 -0.350632 127 -0.000033 -0.030108 -0.205262 128 0.000006 -0.030618 -0.207587 129 0.000066 -0.030925 -0.210182 130 -0.000015 -0.031044 -0.209763 131 -0.000011 -0.028991 -0.196960 132 -0.000036 -0.029013 -0.195973 133 0.267778 0.319528 -2.733531 ---------------------------------------- Tot 0.345111 -0.728894 -1.775743 ---------------------------------------- Max 2.733531 Res 0.243515 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 2.733531 constrained Stress-tensor-Voigt (kbar): -23.79 -22.23 -14.90 0.37 -0.47 -0.03 (Free)E + p*V (eV/cell) -117910.0272 Target enthalpy (eV/cell) -117977.2217 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 6.739 1.861 -0.032 1.667 1.826 1.674 -0.079 -0.125 -0.081 0.006 0.006 0.004 0.005 0.007 2 6.758 1.845 -0.028 1.645 1.919 1.639 -0.078 -0.140 -0.075 0.007 0.006 0.004 0.006 0.007 3 6.761 1.846 -0.028 1.644 1.915 1.649 -0.075 -0.141 -0.078 0.007 0.006 0.004 0.006 0.007 4 6.764 1.856 -0.032 1.665 1.872 1.664 -0.081 -0.136 -0.075 0.007 0.007 0.005 0.006 0.006 5 6.744 1.846 -0.026 1.624 1.920 1.640 -0.075 -0.140 -0.075 0.007 0.006 0.004 0.006 0.007 6 6.762 1.846 -0.029 1.633 1.905 1.668 -0.077 -0.138 -0.076 0.007 0.006 0.004 0.006 0.007 7 6.768 1.844 -0.029 1.635 1.920 1.664 -0.078 -0.142 -0.076 0.007 0.006 0.004 0.006 0.007 8 6.748 1.846 -0.026 1.629 1.915 1.645 -0.076 -0.138 -0.076 0.007 0.006 0.004 0.006 0.007 9 6.704 1.840 -0.023 1.729 1.649 1.736 -0.091 -0.073 -0.089 0.005 0.005 0.005 0.005 0.007 10 6.760 1.844 -0.028 1.657 1.917 1.634 -0.079 -0.141 -0.075 0.007 0.006 0.004 0.006 0.007 11 6.767 1.847 -0.030 1.658 1.910 1.644 -0.075 -0.140 -0.079 0.007 0.006 0.004 0.007 0.007 12 6.672 1.858 -0.025 1.694 1.665 1.696 -0.082 -0.078 -0.081 0.007 0.005 0.004 0.004 0.005 25 6.817 1.858 -0.043 1.758 1.775 1.752 -0.104 -0.113 -0.101 0.007 0.008 0.006 0.008 0.007 26 6.811 1.859 -0.043 1.756 1.767 1.751 -0.102 -0.112 -0.101 0.007 0.008 0.006 0.008 0.007 27 6.823 1.858 -0.044 1.768 1.767 1.757 -0.106 -0.111 -0.102 0.007 0.008 0.006 0.008 0.007 28 6.816 1.858 -0.043 1.754 1.778 1.751 -0.102 -0.114 -0.102 0.007 0.008 0.006 0.008 0.007 29 6.834 1.859 -0.046 1.773 1.771 1.764 -0.108 -0.111 -0.105 0.007 0.008 0.006 0.008 0.007 30 6.819 1.858 -0.043 1.759 1.770 1.759 -0.103 -0.112 -0.104 0.007 0.008 0.006 0.008 0.007 31 6.815 1.858 -0.043 1.756 1.773 1.751 -0.103 -0.113 -0.101 0.007 0.008 0.006 0.008 0.007 32 6.825 1.859 -0.045 1.763 1.774 1.758 -0.105 -0.112 -0.103 0.007 0.008 0.006 0.008 0.007 33 6.814 1.859 -0.043 1.758 1.772 1.748 -0.102 -0.113 -0.100 0.007 0.008 0.006 0.008 0.007 34 6.862 1.862 -0.052 1.793 1.761 1.790 -0.115 -0.102 -0.114 0.008 0.009 0.007 0.009 0.007 35 6.813 1.859 -0.043 1.755 1.771 1.752 -0.102 -0.113 -0.101 0.007 0.008 0.006 0.008 0.007 36 6.816 1.858 -0.043 1.754 1.779 1.748 -0.102 -0.113 -0.101 0.007 0.008 0.006 0.008 0.007 49 6.823 1.854 -0.042 1.767 1.760 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 1.755 1.765 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 51 6.829 1.854 -0.042 1.770 1.762 1.769 -0.106 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.822 1.854 -0.042 1.768 1.757 1.765 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 53 6.825 1.854 -0.042 1.767 1.760 1.766 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 54 6.822 1.854 -0.042 1.768 1.757 1.765 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 55 6.824 1.855 -0.043 1.764 1.763 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 -0.105 0.007 0.008 0.006 0.008 0.007 57 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 58 6.826 1.855 -0.042 1.766 1.763 1.767 -0.105 -0.108 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.825 1.855 -0.043 1.765 1.764 1.765 -0.105 -0.108 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.828 1.855 -0.043 1.768 1.764 1.768 -0.106 -0.108 -0.105 0.007 0.008 0.006 0.008 0.007 73 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 74 6.830 1.855 -0.043 1.770 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.770 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.830 1.855 -0.043 1.770 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 79 6.816 1.855 -0.041 1.765 1.748 1.767 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.816 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.816 1.855 -0.041 1.765 1.748 1.768 -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 1.767 -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 1.736 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 0.324 0.249 1.958 1.975 1.965 1.978 1.951 0.010 0.008 0.010 0.008 0.010 0.233 0.234 0.232 14 11.114 0.297 0.262 1.951 1.975 1.959 1.975 1.946 0.011 0.010 0.011 0.010 0.011 0.230 0.234 0.232 15 11.154 0.344 0.239 1.963 1.975 1.967 1.979 1.960 0.009 0.008 0.010 0.007 0.009 0.234 0.235 0.217 16 11.128 0.305 0.259 1.951 1.976 1.963 1.975 1.950 0.010 0.009 0.011 0.009 0.011 0.231 0.234 0.235 17 11.143 0.285 0.282 1.965 1.969 1.964 1.978 1.962 0.008 0.009 0.009 0.007 0.008 0.238 0.238 0.222 18 11.154 0.344 0.238 1.957 1.980 1.966 1.974 1.960 0.009 0.007 0.010 0.009 0.010 0.219 0.233 0.240 19 11.126 0.302 0.260 1.951 1.975 1.963 1.974 1.950 0.011 0.009 0.011 0.009 0.011 0.233 0.235 0.232 20 11.147 0.303 0.266 1.961 1.975 1.965 1.972 1.959 0.009 0.008 0.009 0.009 0.009 0.231 0.236 0.234 21 11.121 0.301 0.259 1.949 1.975 1.961 1.975 1.954 0.011 0.009 0.011 0.009 0.011 0.232 0.235 0.231 22 11.137 0.234 0.332 1.972 1.975 1.953 1.969 1.972 0.006 0.007 0.007 0.008 0.007 0.222 0.228 0.245 23 11.121 0.302 0.260 1.952 1.974 1.962 1.974 1.947 0.011 0.009 0.011 0.009 0.011 0.232 0.235 0.231 24 11.132 0.306 0.257 1.957 1.976 1.964 1.976 1.949 0.010 0.008 0.010 0.008 0.010 0.231 0.235 0.234 37 11.160 0.322 0.245 1.973 1.979 1.972 1.979 1.971 0.006 0.005 0.007 0.005 0.007 0.230 0.227 0.232 38 11.153 0.315 0.249 1.971 1.979 1.970 1.979 1.971 0.007 0.005 0.007 0.005 0.007 0.232 0.226 0.231 39 11.139 0.288 0.261 1.972 1.979 1.971 1.979 1.973 0.006 0.005 0.006 0.005 0.006 0.226 0.227 0.234 40 11.159 0.321 0.246 1.971 1.979 1.971 1.979 1.971 0.006 0.005 0.007 0.005 0.007 0.233 0.226 0.231 41 11.157 0.313 0.251 1.973 1.980 1.972 1.979 1.971 0.006 0.005 0.007 0.005 0.007 0.230 0.228 0.232 42 11.155 0.318 0.247 1.971 1.979 1.971 1.979 1.971 0.006 0.005 0.007 0.005 0.007 0.232 0.226 0.230 43 11.156 0.318 0.247 1.973 1.978 1.971 1.978 1.972 0.006 0.005 0.007 0.006 0.007 0.231 0.224 0.234 44 11.155 0.314 0.250 1.973 1.978 1.971 1.978 1.971 0.006 0.005 0.007 0.006 0.007 0.231 0.225 0.232 45 11.156 0.314 0.250 1.972 1.979 1.971 1.978 1.973 0.006 0.005 0.007 0.005 0.006 0.229 0.225 0.235 46 11.148 0.296 0.258 1.974 1.979 1.971 1.979 1.973 0.006 0.005 0.007 0.005 0.006 0.231 0.228 0.229 47 11.156 0.319 0.247 1.972 1.979 1.971 1.978 1.972 0.006 0.005 0.007 0.006 0.007 0.229 0.225 0.234 48 11.155 0.298 0.261 1.973 1.979 1.971 1.979 1.972 0.006 0.005 0.007 0.005 0.006 0.233 0.230 0.229 61 11.166 0.322 0.243 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 62 11.166 0.321 0.243 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 63 11.165 0.321 0.243 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 64 11.166 0.320 0.244 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 65 11.166 0.322 0.243 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 66 11.165 0.318 0.245 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 67 11.170 0.336 0.235 1.975 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.232 0.227 0.230 68 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 69 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 0.230 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 0.338 0.234 1.976 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.227 0.230 72 11.170 0.338 0.234 1.975 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.227 0.231 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 87 11.169 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.169 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.169 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.006 0.008 0.006 0.006 0.228 0.228 0.228 92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.006 0.008 0.006 0.006 0.228 0.228 0.228 93 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.006 0.008 0.006 0.006 0.228 0.228 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.006 0.008 0.006 0.006 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 96 11.183 0.371 0.213 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 0.200 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 2.378 1.340 0.008 0.201 0.287 0.176 0.041 0.053 0.029 0.050 0.050 0.055 0.043 0.046 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1241 MB siesta: ============================== Begin CG move = 6 ============================== outcoor: Atomic coordinates (fractional): 0.47945933 0.42314376 0.37465573 1 1 O 0.48531560 0.92058833 0.37269903 1 2 O 0.98514850 0.16939705 0.37329828 1 3 O 0.98137376 0.67125283 0.37451579 1 4 O 0.65083359 0.17027006 0.37322051 1 5 O 0.65257391 0.67174566 0.37347794 1 6 O 0.81715864 0.42216974 0.37303717 1 7 O 0.81743503 0.92095274 0.37264544 1 8 O 0.16432150 0.43344508 0.38014061 1 9 O 0.15010806 0.92056518 0.37288218 1 10 O 0.31715057 0.16773703 0.37357474 1 11 O 0.31204435 0.65661356 0.37795902 1 12 O 0.65134964 0.33746192 0.36422082 2 13 Zn 0.65136276 0.83738311 0.36411499 2 14 Zn 0.97497747 0.33256616 0.36365282 2 15 Zn 0.98381084 0.83765828 0.36418088 2 16 Zn 0.32731199 0.32735414 0.36194667 2 17 Zn 0.31776837 0.84094177 0.36399417 2 18 Zn 0.48439581 0.08747328 0.36390042 2 19 Zn 0.49292196 0.58796459 0.36252480 2 20 Zn 0.15100200 0.08719189 0.36390667 2 21 Zn 0.13847021 0.60233018 0.35730313 2 22 Zn 0.81778219 0.08766826 0.36397826 2 23 Zn 0.81689641 0.58822408 0.36384533 2 24 Zn 0.65043950 0.32928767 0.32105681 1 25 O 0.65095707 0.82866034 0.32101639 1 26 O 0.98649980 0.33028924 0.32137317 1 27 O 0.98468556 0.82852076 0.32101460 1 28 O 0.31617836 0.32995255 0.32103219 1 29 O 0.31747756 0.82738225 0.32132515 1 30 O 0.48425195 0.08119849 0.32055131 1 31 O 0.48346674 0.58127606 0.32062466 1 32 O 0.15121203 0.08125411 0.32062448 1 33 O 0.15202696 0.57943888 0.31957445 1 34 O 0.81768098 0.08103633 0.32058085 1 35 O 0.81814764 0.58102090 0.32061997 1 36 O 0.81756222 0.41247750 0.30913143 2 37 Zn 0.81764741 0.91284557 0.30914775 2 38 Zn 0.15109087 0.41201377 0.30853410 2 39 Zn 0.15097129 0.91299428 0.30915342 2 40 Zn 0.48455782 0.41252088 0.30901586 2 41 Zn 0.48444324 0.91286174 0.30915657 2 42 Zn 0.65104512 0.16254739 0.30768955 2 43 Zn 0.65121505 0.66268539 0.30762053 2 44 Zn 0.31776581 0.16244998 0.30766054 2 45 Zn 0.31846306 0.66297289 0.30735380 2 46 Zn 0.98425764 0.16260944 0.30784156 2 47 Zn 0.98320084 0.66330673 0.30760691 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 0.24665372 0.51145521 0.40619278 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 -9.1696 D Electric field for dipole correction = 0.000000 -0.000000 0.002535 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117978.6528 -117977.1074 -117977.2043 0.7978 -5.0580 Dipole moment in unit cell = 0.0000 -0.0000 26.5176 D Electric field for dipole correction = -0.000000 0.000000 -0.007329 Ry/Bohr/e siesta: 2 -118093.9498 -117969.9055 -117969.9586 2.6511 -1.1839 Dipole moment in unit cell = -0.0000 0.0000 -8.3516 D Electric field for dipole correction = 0.000000 -0.000000 0.002308 Ry/Bohr/e siesta: 3 -117978.2455 -117977.1199 -117977.2776 0.7284 -5.0714 Dipole moment in unit cell = -0.0000 0.0000 -6.2770 D Electric field for dipole correction = 0.000000 -0.000000 0.001735 Ry/Bohr/e siesta: 4 -117977.6877 -117977.0962 -117977.1530 0.4428 -5.0115 Dipole moment in unit cell = -0.0000 0.0000 -6.5047 D Electric field for dipole correction = 0.000000 -0.000000 0.001798 Ry/Bohr/e siesta: 5 -117977.6719 -117977.1031 -117977.1890 0.4776 -5.0150 Dipole moment in unit cell = -0.0000 0.0000 -6.6878 D Electric field for dipole correction = 0.000000 -0.000000 0.001849 Ry/Bohr/e siesta: 6 -117977.6386 -117977.1113 -117977.1945 0.4716 -5.0015 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: 7 -117977.5055 -117977.1169 -117977.1951 0.1101 -4.9019 Dipole moment in unit cell = -0.0000 0.0000 -6.8079 D Electric field for dipole correction = 0.000000 -0.000000 0.001882 Ry/Bohr/e siesta: 8 -117977.5307 -117977.1281 -117977.2295 0.2610 -4.9146 Dipole moment in unit cell = -0.0000 0.0000 -6.7822 D Electric field for dipole correction = 0.000000 -0.000000 0.001875 Ry/Bohr/e siesta: 9 -117977.5244 -117977.1284 -117977.2037 0.2368 -4.9129 Dipole moment in unit cell = -0.0000 0.0000 -6.6727 D Electric field for dipole correction = 0.000000 -0.000000 0.001844 Ry/Bohr/e siesta: 10 -117977.5361 -117977.1463 -117977.2233 0.3274 -4.9523 Dipole moment in unit cell = -0.0000 0.0000 -6.4159 D Electric field for dipole correction = 0.000000 -0.000000 0.001773 Ry/Bohr/e siesta: 11 -117977.4831 -117977.1649 -117977.2361 0.0704 -4.9285 Dipole moment in unit cell = -0.0000 0.0000 -6.3165 D Electric field for dipole correction = 0.000000 -0.000000 0.001746 Ry/Bohr/e siesta: 12 -117977.4764 -117977.1719 -117977.2584 0.0446 -4.9378 Dipole moment in unit cell = -0.0000 0.0000 -6.2184 D Electric field for dipole correction = 0.000000 -0.000000 0.001719 Ry/Bohr/e siesta: 13 -117977.4916 -117977.2178 -117977.3072 0.1424 -4.9666 Dipole moment in unit cell = -0.0000 0.0000 -6.1047 D Electric field for dipole correction = 0.000000 -0.000000 0.001687 Ry/Bohr/e siesta: 14 -117977.4894 -117977.2328 -117977.3112 0.1009 -4.9721 Dipole moment in unit cell = -0.0000 0.0000 -6.1776 D Electric field for dipole correction = 0.000000 -0.000000 0.001707 Ry/Bohr/e siesta: 15 -117977.4862 -117977.2528 -117977.3357 0.0937 -4.9652 Dipole moment in unit cell = -0.0000 0.0000 -6.1911 D Electric field for dipole correction = 0.000000 -0.000000 0.001711 Ry/Bohr/e siesta: 16 -117977.4813 -117977.2803 -117977.3616 0.0504 -4.9597 Dipole moment in unit cell = -0.0000 0.0000 -6.2119 D Electric field for dipole correction = 0.000000 -0.000000 0.001717 Ry/Bohr/e siesta: 17 -117977.4788 -117977.3148 -117977.3988 0.0466 -4.9599 Dipole moment in unit cell = -0.0000 0.0000 -6.2887 D Electric field for dipole correction = 0.000000 -0.000000 0.001738 Ry/Bohr/e siesta: 18 -117977.4734 -117977.3654 -117977.4495 0.0132 -4.9511 Dipole moment in unit cell = -0.0000 0.0000 -6.2746 D Electric field for dipole correction = 0.000000 -0.000000 0.001734 Ry/Bohr/e siesta: 19 -117977.4717 -117977.3738 -117977.4609 0.0063 -4.9517 Dipole moment in unit cell = -0.0000 0.0000 -6.2794 D Electric field for dipole correction = 0.000000 -0.000000 0.001736 Ry/Bohr/e siesta: 20 -117977.4720 -117977.3999 -117977.4884 0.0202 -4.9549 Dipole moment in unit cell = -0.0000 0.0000 -6.2891 D Electric field for dipole correction = 0.000000 -0.000000 0.001738 Ry/Bohr/e siesta: 21 -117977.4716 -117977.4018 -117977.4885 0.0180 -4.9537 Dipole moment in unit cell = -0.0000 0.0000 -6.2712 D Electric field for dipole correction = 0.000000 -0.000000 0.001733 Ry/Bohr/e siesta: 22 -117977.4693 -117977.4170 -117977.5039 0.0064 -4.9538 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: 23 -117977.4699 -117977.4221 -117977.5111 0.0059 -4.9551 Dipole moment in unit cell = -0.0000 0.0000 -6.2732 D Electric field for dipole correction = 0.000000 -0.000000 0.001734 Ry/Bohr/e siesta: 24 -117977.4696 -117977.4255 -117977.5138 0.0053 -4.9534 Dipole moment in unit cell = -0.0000 0.0000 -6.2711 D Electric field for dipole correction = 0.000000 -0.000000 0.001733 Ry/Bohr/e siesta: 25 -117977.4698 -117977.4295 -117977.5178 0.0058 -4.9536 Dipole moment in unit cell = -0.0000 0.0000 -6.2642 D Electric field for dipole correction = 0.000000 -0.000000 0.001731 Ry/Bohr/e siesta: 26 -117977.4696 -117977.4410 -117977.5290 0.0033 -4.9537 Dipole moment in unit cell = -0.0000 0.0000 -6.2593 D Electric field for dipole correction = 0.000000 -0.000000 0.001730 Ry/Bohr/e siesta: 27 -117977.4695 -117977.4436 -117977.5320 0.0018 -4.9540 Dipole moment in unit cell = -0.0000 0.0000 -6.2607 D Electric field for dipole correction = 0.000000 -0.000000 0.001730 Ry/Bohr/e siesta: 28 -117977.4693 -117977.4528 -117977.5412 0.0016 -4.9536 Dipole moment in unit cell = -0.0000 0.0000 -6.2582 D Electric field for dipole correction = 0.000000 -0.000000 0.001730 Ry/Bohr/e siesta: 29 -117977.4695 -117977.4528 -117977.5413 0.0012 -4.9540 Dipole moment in unit cell = -0.0000 0.0000 -6.2590 D Electric field for dipole correction = 0.000000 -0.000000 0.001730 Ry/Bohr/e siesta: 30 -117977.4693 -117977.4596 -117977.5480 0.0012 -4.9540 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: 31 -117977.4694 -117977.4602 -117977.5487 0.0011 -4.9544 Dipole moment in unit cell = -0.0000 0.0000 -6.2604 D Electric field for dipole correction = 0.000000 -0.000000 0.001730 Ry/Bohr/e siesta: 32 -117977.4694 -117977.4658 -117977.5543 0.0012 -4.9542 Dipole moment in unit cell = -0.0000 0.0000 -6.2596 D Electric field for dipole correction = 0.000000 -0.000000 0.001730 Ry/Bohr/e siesta: 33 -117977.4694 -117977.4667 -117977.5551 0.0012 -4.9543 Dipole moment in unit cell = -0.0000 0.0000 -6.2590 D Electric field for dipole correction = 0.000000 -0.000000 0.001730 Ry/Bohr/e siesta: 34 -117977.4694 -117977.4675 -117977.5560 0.0008 -4.9543 Dipole moment in unit cell = -0.0000 0.0000 -6.2591 D Electric field for dipole correction = 0.000000 -0.000000 0.001730 Ry/Bohr/e siesta: 35 -117977.4694 -117977.4678 -117977.5563 0.0008 -4.9542 Dipole moment in unit cell = -0.0000 0.0000 -6.2602 D Electric field for dipole correction = 0.000000 -0.000000 0.001730 Ry/Bohr/e siesta: 36 -117977.4693 -117977.4689 -117977.5574 0.0007 -4.9539 Dipole moment in unit cell = -0.0000 0.0000 -6.2600 D Electric field for dipole correction = 0.000000 -0.000000 0.001730 Ry/Bohr/e siesta: 37 -117977.4694 -117977.4690 -117977.5575 0.0006 -4.9539 Dipole moment in unit cell = -0.0000 0.0000 -6.2596 D Electric field for dipole correction = 0.000000 -0.000000 0.001730 Ry/Bohr/e siesta: 38 -117977.4693 -117977.4689 -117977.5573 0.0004 -4.9538 Dipole moment in unit cell = -0.0000 0.0000 -6.2594 D Electric field for dipole correction = 0.000000 -0.000000 0.001730 Ry/Bohr/e siesta: E_KS(eV) = -117977.4689 siesta: Atomic forces (eV/Ang): 1 0.006051 -0.044021 0.499619 2 -0.069245 -0.106370 0.108383 3 -0.007297 -0.008350 0.238345 4 0.247274 -0.020295 0.278127 5 -0.006224 0.084188 0.103823 6 -0.008652 0.079643 0.262824 7 -0.067533 0.033126 0.218776 8 -0.022169 0.042805 0.058155 9 -0.636780 -0.641160 -0.455652 10 0.046930 -0.136042 0.115079 11 0.035890 -0.195496 0.354255 12 -0.422499 -0.755321 0.918286 13 -0.277272 0.068306 0.215784 14 0.042628 0.054997 -0.005364 15 0.501570 0.191754 0.293592 16 -0.031619 0.015901 0.109982 17 -0.316987 0.636870 0.283093 18 -0.030706 -0.816740 0.339010 19 0.117056 -0.053155 0.003322 20 -0.507759 0.018363 0.314537 21 -0.060931 -0.073961 -0.042203 22 0.441426 0.031263 1.923879 23 -0.053670 0.001610 -0.016250 24 0.055186 -0.040247 0.029385 25 -0.040228 0.023866 0.345342 26 -0.017504 -0.035738 0.180574 27 -0.031285 0.016599 0.361340 28 0.061568 -0.070091 0.261686 29 0.060639 -0.003258 -0.008809 30 -0.039325 -0.119510 0.435266 31 -0.032456 -0.002139 0.174554 32 -0.006572 -0.068248 0.155601 33 0.012791 -0.008872 0.168741 34 0.042253 -0.093698 -1.214922 35 0.009556 0.015728 0.203049 36 0.008024 -0.065103 0.197348 37 0.019877 0.029842 -0.053865 38 -0.000274 -0.023098 -0.030063 39 -0.057572 -0.257309 -0.353546 40 0.008816 0.012587 -0.051057 41 0.017614 0.041956 -0.195889 42 -0.000475 -0.012079 -0.022812 43 -0.002316 0.053752 -0.046356 44 0.066174 0.092290 -0.079464 45 -0.016407 -0.024367 -0.139163 46 0.235307 0.170939 -0.352833 47 0.026529 0.057397 -0.042450 48 -0.245335 0.135651 -0.397192 49 0.025498 -0.008801 0.003796 50 0.003677 -0.018979 -0.036746 51 0.011225 0.030869 -0.159631 52 0.024104 -0.019949 -0.001258 53 -0.036225 0.016860 -0.013629 54 -0.025593 -0.030829 -0.005883 55 -0.002438 0.022421 -0.033036 56 -0.015668 -0.009459 -0.008649 57 0.001789 0.045759 -0.057120 58 0.036058 -0.026120 -0.096330 59 -0.006356 0.051963 -0.019754 60 -0.020939 -0.013028 -0.084751 61 -0.019219 -0.010237 0.068491 62 -0.021357 -0.026335 0.047827 63 0.015970 -0.005984 0.062409 64 0.029398 -0.018888 0.011469 65 0.012075 -0.016871 0.064229 66 -0.002905 0.001850 -0.014399 67 0.024419 -0.034422 -0.089260 68 0.000946 0.037261 -0.068434 69 -0.034471 -0.031606 -0.071591 70 -0.005650 0.027507 -0.040990 71 0.013022 -0.021837 -0.044960 72 0.007395 0.022016 -0.042051 73 0.003286 0.007375 -0.049823 74 0.001469 0.013512 -0.035359 75 -0.000293 0.007294 -0.045866 76 -0.000202 0.013337 -0.029140 77 0.001011 0.007554 -0.047526 78 0.003349 0.008967 -0.033065 79 -0.003170 0.003584 -0.002281 80 -0.000386 -0.010517 -0.000445 81 0.004842 0.002045 -0.006844 82 0.001306 -0.008095 -0.002118 83 0.000552 0.002296 -0.006928 84 0.000530 -0.009006 0.002031 85 -0.000305 0.033856 0.095251 86 -0.000262 0.035345 0.089470 87 -0.000688 0.039490 0.102281 88 -0.002279 0.035440 0.092047 89 -0.000852 0.032462 0.104199 90 -0.000220 0.034571 0.097467 91 0.000744 -0.018434 -0.094249 92 -0.000463 -0.014892 -0.100724 93 -0.001239 -0.019979 -0.095546 94 -0.000053 -0.016886 -0.100283 95 -0.000175 -0.020952 -0.099133 96 -0.000046 -0.010083 -0.097190 97 0.000002 0.022129 0.152593 98 0.000622 0.021069 0.155267 99 -0.000084 0.022758 0.153737 100 0.000647 0.021744 0.155575 101 0.000608 0.021298 0.152947 102 0.000393 0.020944 0.154987 103 0.002481 -0.016601 0.013768 104 0.002461 -0.018593 0.014410 105 -0.001409 -0.016300 0.011676 106 -0.001082 -0.018007 0.011885 107 -0.000653 -0.014848 0.013112 108 -0.000195 -0.017155 0.016032 109 0.000023 -0.170319 -0.168136 110 0.000519 -0.169468 -0.169842 111 0.000165 -0.169336 -0.168571 112 -0.000057 -0.168946 -0.169557 113 -0.001325 -0.168530 -0.169457 114 -0.001443 -0.169329 -0.169914 115 -0.000572 0.069653 -0.202444 116 -0.001479 0.070713 -0.202697 117 -0.000514 0.069367 -0.200923 118 -0.000807 0.068757 -0.203284 119 0.000737 0.066893 -0.202879 120 0.000361 0.070148 -0.202112 121 -0.000169 0.066951 -0.342131 122 -0.000281 0.066448 -0.339441 123 0.000103 0.067941 -0.336568 124 0.000380 0.067367 -0.336136 125 -0.000089 0.066298 -0.349919 126 0.000116 0.065053 -0.350630 127 -0.000035 -0.030112 -0.205264 128 0.000011 -0.030618 -0.207578 129 0.000062 -0.030923 -0.210176 130 -0.000019 -0.031042 -0.209750 131 -0.000010 -0.028999 -0.196968 132 -0.000045 -0.029018 -0.195970 133 1.250503 1.455237 -1.886980 ---------------------------------------- Tot 0.325202 -0.551172 -1.641499 ---------------------------------------- Max 1.923879 Res 0.233960 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.923879 constrained Stress-tensor-Voigt (kbar): -23.25 -22.14 -15.02 -0.01 -0.86 -0.51 (Free)E + p*V (eV/cell) -117910.9377 Target enthalpy (eV/cell) -117977.5574 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.734 1.864 -0.033 1.673 1.813 1.672 -0.079 -0.122 -0.081 0.006 0.006 0.004 0.005 0.007 2 6.757 1.846 -0.028 1.647 1.918 1.637 -0.078 -0.140 -0.074 0.007 0.006 0.004 0.006 0.007 3 6.762 1.847 -0.029 1.644 1.915 1.649 -0.075 -0.141 -0.078 0.006 0.006 0.004 0.006 0.007 4 6.756 1.861 -0.033 1.662 1.865 1.661 -0.080 -0.135 -0.076 0.007 0.007 0.005 0.006 0.006 5 6.742 1.846 -0.026 1.624 1.918 1.640 -0.075 -0.139 -0.075 0.007 0.006 0.004 0.006 0.007 6 6.759 1.848 -0.029 1.632 1.902 1.667 -0.076 -0.138 -0.076 0.007 0.006 0.004 0.006 0.007 7 6.767 1.845 -0.029 1.635 1.920 1.662 -0.077 -0.143 -0.076 0.007 0.006 0.004 0.006 0.006 8 6.746 1.846 -0.026 1.628 1.914 1.644 -0.076 -0.138 -0.075 0.007 0.006 0.004 0.006 0.007 9 6.752 1.845 -0.029 1.757 1.670 1.758 -0.097 -0.085 -0.093 0.005 0.005 0.006 0.005 0.007 10 6.757 1.845 -0.027 1.658 1.915 1.630 -0.079 -0.141 -0.074 0.007 0.006 0.004 0.006 0.007 11 6.767 1.848 -0.030 1.661 1.908 1.642 -0.075 -0.140 -0.078 0.007 0.006 0.004 0.007 0.007 12 6.662 1.853 -0.021 1.698 1.639 1.704 -0.081 -0.072 -0.082 0.006 0.005 0.004 0.004 0.005 25 6.817 1.858 -0.043 1.758 1.774 1.750 -0.104 -0.112 -0.100 0.007 0.008 0.006 0.008 0.007 26 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 27 6.823 1.858 -0.044 1.770 1.765 1.757 -0.106 -0.110 -0.102 0.007 0.008 0.006 0.008 0.007 28 6.816 1.858 -0.043 1.752 1.780 1.751 -0.102 -0.114 -0.102 0.007 0.008 0.006 0.008 0.007 29 6.837 1.859 -0.047 1.778 1.769 1.766 -0.109 -0.110 -0.105 0.007 0.008 0.006 0.008 0.007 30 6.818 1.858 -0.043 1.758 1.767 1.761 -0.103 -0.111 -0.104 0.007 0.008 0.006 0.008 0.007 31 6.815 1.858 -0.043 1.755 1.775 1.750 -0.102 -0.113 -0.101 0.007 0.008 0.006 0.008 0.007 32 6.827 1.859 -0.045 1.765 1.773 1.760 -0.105 -0.112 -0.104 0.007 0.008 0.006 0.008 0.007 33 6.814 1.858 -0.043 1.757 1.774 1.748 -0.102 -0.113 -0.100 0.007 0.008 0.006 0.008 0.007 34 6.864 1.863 -0.053 1.794 1.755 1.794 -0.115 -0.100 -0.115 0.008 0.009 0.007 0.009 0.008 35 6.813 1.859 -0.043 1.754 1.771 1.752 -0.102 -0.113 -0.100 0.007 0.008 0.006 0.008 0.007 36 6.816 1.858 -0.043 1.754 1.781 1.747 -0.102 -0.114 -0.101 0.007 0.008 0.006 0.008 0.007 49 6.824 1.854 -0.042 1.767 1.760 1.766 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 50 6.822 1.855 -0.042 1.769 1.756 1.765 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 51 6.832 1.853 -0.043 1.772 1.764 1.769 -0.107 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.823 1.854 -0.042 1.769 1.757 1.765 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 53 6.826 1.854 -0.042 1.768 1.761 1.767 -0.106 -0.105 -0.106 0.007 0.008 0.006 0.008 0.006 54 6.823 1.854 -0.042 1.769 1.757 1.765 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 55 6.825 1.855 -0.043 1.765 1.763 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 1.764 1.766 -0.105 -0.108 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.825 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 58 6.828 1.855 -0.043 1.767 1.764 1.768 -0.106 -0.108 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.826 1.855 -0.043 1.765 1.765 1.766 -0.105 -0.108 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.831 1.855 -0.043 1.768 1.765 1.769 -0.106 -0.108 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.770 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.770 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.830 1.855 -0.043 1.770 1.765 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 1.765 1.749 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 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.041 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 1.748 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 11.153 0.330 0.246 1.959 1.975 1.966 1.978 1.953 0.010 0.008 0.010 0.008 0.010 0.234 0.234 0.232 14 11.116 0.297 0.262 1.951 1.974 1.959 1.975 1.946 0.011 0.010 0.011 0.010 0.011 0.231 0.235 0.233 15 11.164 0.359 0.234 1.965 1.975 1.969 1.980 1.962 0.008 0.008 0.009 0.006 0.008 0.233 0.234 0.212 16 11.132 0.307 0.259 1.950 1.976 1.964 1.975 1.951 0.010 0.009 0.011 0.009 0.011 0.231 0.235 0.236 17 11.154 0.301 0.275 1.968 1.969 1.966 1.978 1.965 0.008 0.009 0.009 0.006 0.007 0.238 0.237 0.218 18 11.166 0.360 0.231 1.959 1.981 1.967 1.974 1.962 0.009 0.007 0.010 0.009 0.009 0.215 0.232 0.242 19 11.129 0.304 0.259 1.952 1.975 1.963 1.974 1.951 0.011 0.009 0.011 0.009 0.011 0.234 0.236 0.232 20 11.158 0.317 0.260 1.963 1.975 1.967 1.972 1.963 0.008 0.008 0.009 0.008 0.009 0.231 0.236 0.233 21 11.123 0.301 0.259 1.949 1.975 1.962 1.975 1.954 0.010 0.009 0.011 0.009 0.011 0.233 0.235 0.231 22 11.157 0.273 0.315 1.975 1.975 1.954 1.970 1.975 0.005 0.007 0.007 0.008 0.006 0.215 0.225 0.245 23 11.125 0.305 0.259 1.952 1.974 1.962 1.974 1.947 0.011 0.009 0.011 0.009 0.011 0.232 0.235 0.231 24 11.135 0.305 0.258 1.957 1.975 1.965 1.976 1.949 0.010 0.009 0.010 0.008 0.010 0.232 0.236 0.235 37 11.163 0.325 0.243 1.973 1.980 1.972 1.979 1.971 0.006 0.005 0.007 0.005 0.006 0.231 0.227 0.232 38 11.155 0.317 0.248 1.971 1.979 1.970 1.979 1.971 0.007 0.005 0.007 0.005 0.007 0.232 0.226 0.231 39 11.136 0.280 0.266 1.973 1.980 1.971 1.979 1.973 0.006 0.005 0.006 0.005 0.006 0.225 0.229 0.234 40 11.162 0.325 0.244 1.971 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 0.312 0.251 1.973 1.980 1.972 1.980 1.972 0.006 0.005 0.006 0.005 0.006 0.230 0.229 0.232 42 11.158 0.321 0.245 1.972 1.979 1.971 1.979 1.972 0.006 0.005 0.007 0.005 0.007 0.232 0.226 0.230 43 11.158 0.319 0.246 1.973 1.978 1.971 1.978 1.972 0.006 0.005 0.007 0.006 0.006 0.231 0.225 0.234 44 11.156 0.315 0.249 1.973 1.979 1.971 1.978 1.971 0.006 0.005 0.007 0.005 0.006 0.231 0.226 0.232 45 11.156 0.314 0.250 1.973 1.979 1.972 1.978 1.973 0.006 0.005 0.007 0.005 0.006 0.228 0.226 0.235 46 11.146 0.290 0.262 1.974 1.979 1.972 1.979 1.973 0.006 0.005 0.006 0.005 0.006 0.231 0.230 0.228 47 11.158 0.320 0.245 1.972 1.979 1.971 1.978 1.973 0.006 0.005 0.007 0.006 0.006 0.229 0.225 0.234 48 11.154 0.292 0.264 1.973 1.979 1.971 1.979 1.972 0.006 0.005 0.006 0.005 0.006 0.233 0.233 0.229 61 11.166 0.322 0.243 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 62 11.166 0.321 0.243 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 63 11.165 0.321 0.243 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 64 11.166 0.320 0.244 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 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 0.246 1.975 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.227 0.233 67 11.170 0.336 0.235 1.975 1.980 1.974 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.232 0.227 0.230 68 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 0.231 69 11.171 0.337 0.234 1.976 1.980 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.228 0.230 70 11.171 0.338 0.234 1.975 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.227 0.231 71 11.170 0.338 0.234 1.976 1.979 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.227 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 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.169 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.169 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 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 0.006 0.008 0.006 0.006 0.228 0.228 0.228 93 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.006 0.008 0.006 0.006 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.246 1.138 0.014 0.213 0.269 0.192 0.051 0.054 0.040 0.059 0.051 0.063 0.043 0.059 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1245 MB siesta: ============================== Begin CG move = 7 ============================== outcoor: Atomic coordinates (fractional): 0.47900750 0.42361809 0.37546016 1 1 O 0.48572784 0.92062354 0.37301355 1 2 O 0.98539918 0.16874608 0.37364096 1 3 O 0.97913172 0.67223335 0.37525786 1 4 O 0.65070911 0.17024716 0.37350127 1 5 O 0.65346303 0.67242119 0.37385604 1 6 O 0.81657747 0.42291917 0.37343653 1 7 O 0.81740534 0.92104368 0.37292651 1 8 O 0.16757268 0.43679393 0.38221139 1 9 O 0.14965998 0.92056550 0.37322921 1 10 O 0.31700306 0.16620252 0.37399235 1 11 O 0.31052211 0.65326328 0.37938257 1 12 O 0.65075595 0.33780123 0.36436134 2 13 Zn 0.65140308 0.83742819 0.36420129 2 14 Zn 0.97429003 0.33212224 0.36370579 2 15 Zn 0.98364758 0.83760057 0.36429980 2 16 Zn 0.32859457 0.32612666 0.36162399 2 17 Zn 0.31786380 0.84050915 0.36411794 2 18 Zn 0.48447266 0.08736768 0.36397240 2 19 Zn 0.49366643 0.58781286 0.36235458 2 20 Zn 0.15091327 0.08721138 0.36397708 2 21 Zn 0.13777577 0.60418593 0.35642093 2 22 Zn 0.81782764 0.08751342 0.36405492 2 23 Zn 0.81704092 0.58815261 0.36392535 2 24 Zn 0.65024475 0.32936293 0.32110098 1 25 O 0.65090879 0.82853205 0.32102311 1 26 O 0.98699473 0.33056958 0.32145918 1 27 O 0.98485845 0.82822416 0.32102294 1 28 O 0.31585401 0.33018531 0.32098106 1 29 O 0.31734250 0.82683539 0.32143328 1 30 O 0.48416409 0.08120531 0.32053434 1 31 O 0.48314614 0.58120930 0.32060465 1 32 O 0.15122560 0.08127615 0.32060935 1 33 O 0.15239302 0.57881357 0.31884213 1 34 O 0.81773479 0.08106007 0.32056290 1 35 O 0.81838557 0.58093254 0.32061365 1 36 O 0.81756248 0.41249456 0.30910636 2 37 Zn 0.81754240 0.91284044 0.30913335 2 38 Zn 0.15106782 0.41166142 0.30836500 2 39 Zn 0.15091212 0.91311140 0.30913646 2 40 Zn 0.48459969 0.41250396 0.30894303 2 41 Zn 0.48457511 0.91288167 0.30914113 2 42 Zn 0.65105141 0.16248414 0.30767733 2 43 Zn 0.65135275 0.66283609 0.30758033 2 44 Zn 0.31774585 0.16229938 0.30762742 2 45 Zn 0.31886533 0.66313795 0.30721079 2 46 Zn 0.98426420 0.16254707 0.30781458 2 47 Zn 0.98256403 0.66358112 0.30746848 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 0.24747786 0.51011285 0.40480364 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 -9.1331 D Electric field for dipole correction = 0.000000 -0.000000 0.002524 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117978.2904 -117976.8683 -117976.9568 0.6580 -5.0503 Dipole moment in unit cell = 0.0000 -0.0000 23.2334 D Electric field for dipole correction = -0.000000 0.000000 -0.006422 Ry/Bohr/e siesta: 2 -118065.5383 -117971.3838 -117971.4408 1.9399 -1.5291 Dipole moment in unit cell = -0.0000 0.0000 -8.2489 D Electric field for dipole correction = 0.000000 -0.000000 0.002280 Ry/Bohr/e siesta: 3 -117977.9229 -117976.8910 -117977.0391 0.5992 -5.0768 Dipole moment in unit cell = -0.0000 0.0000 -6.4463 D Electric field for dipole correction = 0.000000 -0.000000 0.001782 Ry/Bohr/e siesta: 4 -117977.5481 -117976.8969 -117976.9570 0.4392 -5.0419 Dipole moment in unit cell = -0.0000 0.0000 -6.5603 D Electric field for dipole correction = 0.000000 -0.000000 0.001813 Ry/Bohr/e siesta: 5 -117977.5332 -117976.8993 -117976.9844 0.4452 -5.0424 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: 6 -117977.4746 -117976.9102 -117976.9945 0.4313 -5.0214 Dipole moment in unit cell = -0.0000 0.0000 -6.3428 D Electric field for dipole correction = 0.000000 -0.000000 0.001753 Ry/Bohr/e siesta: 7 -117977.2953 -117976.9223 -117977.0004 0.0658 -4.8729 Dipole moment in unit cell = -0.0000 0.0000 -6.5493 D Electric field for dipole correction = 0.000000 -0.000000 0.001810 Ry/Bohr/e siesta: 8 -117977.3158 -117976.9306 -117977.0120 0.2264 -4.9085 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: 9 -117977.3085 -117976.9330 -117977.0033 0.2070 -4.9063 Dipole moment in unit cell = -0.0000 0.0000 -6.3527 D Electric field for dipole correction = 0.000000 -0.000000 0.001756 Ry/Bohr/e siesta: 10 -117977.2960 -117976.9601 -117977.0310 0.1872 -4.9248 Dipole moment in unit cell = -0.0000 0.0000 -5.9722 D Electric field for dipole correction = 0.000000 -0.000000 0.001651 Ry/Bohr/e siesta: 11 -117977.2782 -117976.9969 -117977.0683 0.0743 -4.9098 Dipole moment in unit cell = -0.0000 0.0000 -5.8086 D Electric field for dipole correction = 0.000000 -0.000000 0.001605 Ry/Bohr/e siesta: 12 -117977.2733 -117977.0152 -117977.1001 0.1004 -4.9229 Dipole moment in unit cell = -0.0000 0.0000 -5.7557 D Electric field for dipole correction = 0.000000 -0.000000 0.001591 Ry/Bohr/e siesta: 13 -117977.2826 -117977.0678 -117977.1584 0.0282 -4.9553 Dipole moment in unit cell = -0.0000 0.0000 -5.8450 D Electric field for dipole correction = 0.000000 -0.000000 0.001616 Ry/Bohr/e siesta: 14 -117977.2908 -117977.0861 -117977.1674 0.0863 -4.9685 Dipole moment in unit cell = -0.0000 0.0000 -5.8999 D Electric field for dipole correction = 0.000000 -0.000000 0.001631 Ry/Bohr/e siesta: 15 -117977.2801 -117977.1151 -117977.1920 0.0193 -4.9350 Dipole moment in unit cell = -0.0000 0.0000 -5.9411 D Electric field for dipole correction = 0.000000 -0.000000 0.001642 Ry/Bohr/e siesta: 16 -117977.2809 -117977.1249 -117977.2030 0.0207 -4.9354 Dipole moment in unit cell = -0.0000 0.0000 -6.1421 D Electric field for dipole correction = 0.000000 -0.000000 0.001698 Ry/Bohr/e siesta: 17 -117977.2735 -117977.1807 -117977.2571 0.0122 -4.9156 Dipole moment in unit cell = -0.0000 0.0000 -6.1212 D Electric field for dipole correction = 0.000000 -0.000000 0.001692 Ry/Bohr/e siesta: 18 -117977.2728 -117977.1950 -117977.2706 0.0175 -4.9215 Dipole moment in unit cell = -0.0000 0.0000 -6.0939 D Electric field for dipole correction = 0.000000 -0.000000 0.001684 Ry/Bohr/e siesta: 19 -117977.2721 -117977.1940 -117977.2696 0.0110 -4.9230 Dipole moment in unit cell = -0.0000 0.0000 -6.0563 D Electric field for dipole correction = 0.000000 -0.000000 0.001674 Ry/Bohr/e siesta: 20 -117977.2714 -117977.2041 -117977.2804 0.0158 -4.9302 Dipole moment in unit cell = -0.0000 0.0000 -6.0551 D Electric field for dipole correction = 0.000000 -0.000000 0.001674 Ry/Bohr/e siesta: 21 -117977.2696 -117977.2204 -117977.2972 0.0051 -4.9287 Dipole moment in unit cell = -0.0000 0.0000 -6.0459 D Electric field for dipole correction = 0.000000 -0.000000 0.001671 Ry/Bohr/e siesta: 22 -117977.2697 -117977.2234 -117977.3013 0.0052 -4.9306 Dipole moment in unit cell = -0.0000 0.0000 -6.0392 D Electric field for dipole correction = 0.000000 -0.000000 0.001669 Ry/Bohr/e siesta: 23 -117977.2697 -117977.2242 -117977.3018 0.0058 -4.9315 Dipole moment in unit cell = -0.0000 0.0000 -6.0398 D Electric field for dipole correction = 0.000000 -0.000000 0.001669 Ry/Bohr/e siesta: 24 -117977.2694 -117977.2366 -117977.3143 0.0060 -4.9304 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: 25 -117977.2692 -117977.2414 -117977.3190 0.0024 -4.9275 Dipole moment in unit cell = -0.0000 0.0000 -6.0447 D Electric field for dipole correction = 0.000000 -0.000000 0.001671 Ry/Bohr/e siesta: 26 -117977.2693 -117977.2487 -117977.3264 0.0023 -4.9277 Dipole moment in unit cell = -0.0000 0.0000 -6.0425 D Electric field for dipole correction = 0.000000 -0.000000 0.001670 Ry/Bohr/e siesta: 27 -117977.2692 -117977.2492 -117977.3268 0.0020 -4.9279 Dipole moment in unit cell = -0.0000 0.0000 -6.0420 D Electric field for dipole correction = 0.000000 -0.000000 0.001670 Ry/Bohr/e siesta: 28 -117977.2692 -117977.2523 -117977.3300 0.0020 -4.9280 Dipole moment in unit cell = -0.0000 0.0000 -6.0410 D Electric field for dipole correction = 0.000000 -0.000000 0.001670 Ry/Bohr/e siesta: 29 -117977.2691 -117977.2540 -117977.3318 0.0020 -4.9282 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 -117977.2691 -117977.2628 -117977.3405 0.0013 -4.9287 Dipole moment in unit cell = -0.0000 0.0000 -6.0382 D Electric field for dipole correction = 0.000000 -0.000000 0.001669 Ry/Bohr/e siesta: 31 -117977.2691 -117977.2632 -117977.3409 0.0013 -4.9287 Dipole moment in unit cell = -0.0000 0.0000 -6.0366 D Electric field for dipole correction = 0.000000 -0.000000 0.001669 Ry/Bohr/e siesta: 32 -117977.2691 -117977.2664 -117977.3442 0.0009 -4.9287 Dipole moment in unit cell = -0.0000 0.0000 -6.0371 D Electric field for dipole correction = 0.000000 -0.000000 0.001669 Ry/Bohr/e siesta: 33 -117977.2692 -117977.2667 -117977.3445 0.0009 -4.9286 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: 34 -117977.2691 -117977.2689 -117977.3467 0.0006 -4.9284 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: 35 -117977.2691 -117977.2689 -117977.3467 0.0006 -4.9284 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: 36 -117977.2691 -117977.2689 -117977.3467 0.0007 -4.9286 Dipole moment in unit cell = -0.0000 0.0000 -6.0378 D Electric field for dipole correction = 0.000000 -0.000000 0.001669 Ry/Bohr/e siesta: 37 -117977.2691 -117977.2691 -117977.3469 0.0005 -4.9286 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: E_KS(eV) = -117977.2692 siesta: Atomic forces (eV/Ang): 1 -0.230957 -0.059581 0.526233 2 -0.191988 -0.194230 0.098078 3 -0.047942 0.167449 0.207646 4 0.840178 -0.339186 0.030043 5 0.020031 0.119768 0.056408 6 -0.217859 -0.068171 0.179327 7 0.077111 -0.162364 0.189858 8 -0.029065 0.037299 0.044550 9 -3.154638 -3.385996 -3.773660 10 0.174600 -0.233065 0.083358 11 0.059682 0.124368 0.265678 12 -0.474188 -0.829756 0.780862 13 -0.153494 -0.024736 0.273673 14 0.065847 0.087756 0.002656 15 0.317632 0.061953 0.304900 16 -0.034294 0.086029 0.147837 17 -0.271705 0.509197 0.538850 18 -0.067299 -0.632475 0.386923 19 0.153774 -0.065247 -0.003286 20 -0.430314 0.075661 0.403105 21 -0.071621 -0.163240 -0.072276 22 0.087678 0.473662 2.429835 23 -0.091612 0.061728 -0.013914 24 -0.028543 0.013972 -0.005186 25 -0.033432 0.028977 0.400941 26 -0.016318 -0.019924 0.213185 27 -0.084005 -0.009450 0.427552 28 0.052432 -0.034084 0.305590 29 0.109361 -0.024288 0.023640 30 -0.032484 -0.084432 0.499646 31 -0.027363 -0.001709 0.210680 32 0.033470 -0.069444 0.212253 33 0.012302 -0.004001 0.199490 34 -0.008499 0.010940 -0.921885 35 0.007285 0.013959 0.243325 36 -0.030535 -0.066348 0.234774 37 0.018468 0.004547 -0.033883 38 0.031536 -0.026740 -0.012251 39 -0.081155 -0.315739 -0.415653 40 0.029819 -0.013894 -0.028357 41 0.027659 0.034477 -0.220138 42 -0.038910 -0.025467 -0.003284 43 -0.004621 0.068029 -0.039380 44 0.065257 0.050633 -0.065465 45 -0.018893 -0.025099 -0.147914 46 0.259418 0.188751 -0.367017 47 0.029872 0.074780 -0.035073 48 -0.238150 0.117812 -0.389268 49 0.028153 -0.012340 0.009117 50 0.004969 -0.022682 -0.036651 51 0.012933 0.020044 -0.232211 52 0.030408 -0.024400 0.001951 53 -0.041741 0.020371 -0.020342 54 -0.033103 -0.036611 0.002198 55 -0.003371 0.027195 -0.032122 56 -0.019867 -0.014485 -0.010679 57 0.003246 0.055485 -0.055138 58 0.032832 -0.023296 -0.148003 59 -0.006865 0.061798 -0.020106 60 -0.012748 -0.007316 -0.137903 61 -0.021315 -0.011112 0.064091 62 -0.022752 -0.028224 0.036260 63 0.018775 -0.005158 0.057280 64 0.032894 -0.018052 -0.005307 65 0.011443 -0.018536 0.058807 66 -0.004928 0.002397 -0.021166 67 0.025100 -0.039333 -0.107230 68 -0.000101 0.042725 -0.081871 69 -0.038391 -0.034950 -0.087660 70 -0.006866 0.032836 -0.049534 71 0.016556 -0.027119 -0.053905 72 0.009601 0.026002 -0.050131 73 0.003653 0.007056 -0.048373 74 0.001519 0.013670 -0.031813 75 -0.000695 0.006674 -0.043719 76 -0.000460 0.013149 -0.025495 77 0.001188 0.007337 -0.045582 78 0.003652 0.009100 -0.028321 79 -0.002820 0.004515 0.000296 80 -0.000297 -0.011480 0.001738 81 0.005042 0.003076 -0.005028 82 0.001709 -0.008945 0.000033 83 0.000108 0.003582 -0.004691 84 0.000177 -0.009777 0.004691 85 -0.000414 0.034016 0.094442 86 -0.000477 0.035840 0.087861 87 -0.000881 0.039671 0.101394 88 -0.002066 0.036056 0.090315 89 -0.000639 0.032542 0.103639 90 -0.000302 0.034714 0.096022 91 0.000515 -0.019366 -0.095146 92 -0.000506 -0.014423 -0.101289 93 -0.001214 -0.021009 -0.096228 94 0.000076 -0.016348 -0.100937 95 -0.000029 -0.021684 -0.100129 96 -0.000176 -0.009738 -0.098155 97 -0.000012 0.022269 0.152615 98 0.000565 0.020948 0.155301 99 -0.000003 0.022852 0.153607 100 0.000663 0.021584 0.155724 101 0.000503 0.021383 0.152875 102 0.000384 0.020862 0.155199 103 0.002477 -0.016518 0.013737 104 0.002416 -0.018784 0.014427 105 -0.001484 -0.016174 0.011579 106 -0.001082 -0.018090 0.011960 107 -0.000617 -0.014691 0.013111 108 -0.000177 -0.017194 0.016030 109 0.000102 -0.170398 -0.168095 110 0.000487 -0.169405 -0.169813 111 0.000115 -0.169451 -0.168469 112 -0.000011 -0.168874 -0.169560 113 -0.001307 -0.168580 -0.169373 114 -0.001416 -0.169237 -0.169942 115 -0.000604 0.069476 -0.202299 116 -0.001495 0.070706 -0.202688 117 -0.000485 0.069215 -0.200802 118 -0.000757 0.068781 -0.203326 119 0.000784 0.066741 -0.202773 120 0.000374 0.070065 -0.202061 121 -0.000167 0.067030 -0.342178 122 -0.000276 0.066453 -0.339447 123 0.000099 0.068028 -0.336627 124 0.000384 0.067376 -0.336133 125 -0.000071 0.066365 -0.349943 126 0.000087 0.065056 -0.350639 127 -0.000038 -0.030104 -0.205250 128 0.000013 -0.030608 -0.207556 129 0.000056 -0.030908 -0.210152 130 -0.000024 -0.031033 -0.209723 131 -0.000008 -0.028992 -0.196958 132 -0.000057 -0.029009 -0.195957 133 3.912943 4.281674 1.022431 ---------------------------------------- Tot 0.297413 -0.424639 -1.272894 ---------------------------------------- Max 4.281674 Res 0.465360 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 4.281674 constrained Stress-tensor-Voigt (kbar): -23.15 -22.56 -15.64 -0.77 -1.68 -1.45 (Free)E + p*V (eV/cell) -117909.6859 Target enthalpy (eV/cell) -117977.3470 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 6.729 1.866 -0.034 1.677 1.803 1.667 -0.079 -0.119 -0.080 0.006 0.006 0.004 0.005 0.007 2 6.756 1.846 -0.028 1.648 1.917 1.635 -0.078 -0.140 -0.074 0.007 0.006 0.004 0.006 0.007 3 6.762 1.847 -0.029 1.643 1.916 1.649 -0.074 -0.141 -0.078 0.006 0.006 0.004 0.006 0.007 4 6.747 1.865 -0.033 1.657 1.859 1.655 -0.078 -0.133 -0.076 0.006 0.007 0.005 0.006 0.006 5 6.740 1.847 -0.026 1.624 1.914 1.640 -0.075 -0.139 -0.075 0.007 0.006 0.004 0.006 0.007 6 6.756 1.849 -0.029 1.632 1.899 1.665 -0.076 -0.137 -0.076 0.007 0.007 0.004 0.006 0.007 7 6.766 1.846 -0.029 1.634 1.920 1.661 -0.076 -0.142 -0.077 0.007 0.006 0.004 0.006 0.006 8 6.744 1.847 -0.026 1.628 1.913 1.642 -0.075 -0.138 -0.075 0.007 0.006 0.004 0.006 0.007 9 6.830 1.854 -0.037 1.792 1.708 1.789 -0.105 -0.100 -0.101 0.005 0.005 0.006 0.005 0.007 10 6.754 1.846 -0.027 1.659 1.914 1.627 -0.078 -0.140 -0.074 0.007 0.006 0.004 0.006 0.007 11 6.766 1.850 -0.031 1.662 1.906 1.640 -0.076 -0.140 -0.077 0.007 0.006 0.004 0.007 0.007 12 6.655 1.845 -0.017 1.700 1.622 1.710 -0.079 -0.069 -0.082 0.006 0.005 0.004 0.004 0.005 25 6.816 1.858 -0.043 1.759 1.774 1.749 -0.104 -0.112 -0.100 0.007 0.008 0.006 0.008 0.007 26 6.812 1.859 -0.043 1.756 1.769 1.750 -0.102 -0.112 -0.101 0.007 0.008 0.006 0.008 0.007 27 6.822 1.858 -0.044 1.773 1.762 1.757 -0.107 -0.109 -0.102 0.007 0.008 0.006 0.008 0.007 28 6.816 1.858 -0.043 1.750 1.782 1.751 -0.101 -0.114 -0.102 0.007 0.008 0.006 0.008 0.007 29 6.840 1.859 -0.048 1.782 1.765 1.767 -0.110 -0.109 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.816 1.858 -0.043 1.757 1.764 1.763 -0.103 -0.110 -0.105 0.007 0.008 0.006 0.008 0.007 31 6.815 1.858 -0.043 1.755 1.775 1.750 -0.102 -0.113 -0.100 0.007 0.008 0.006 0.008 0.007 32 6.828 1.859 -0.046 1.767 1.771 1.762 -0.106 -0.111 -0.104 0.007 0.008 0.006 0.008 0.007 33 6.815 1.858 -0.043 1.757 1.776 1.747 -0.102 -0.113 -0.100 0.007 0.008 0.006 0.008 0.007 34 6.864 1.865 -0.054 1.795 1.747 1.798 -0.115 -0.098 -0.116 0.008 0.009 0.007 0.009 0.008 35 6.813 1.859 -0.043 1.754 1.772 1.751 -0.102 -0.113 -0.100 0.007 0.008 0.006 0.008 0.007 36 6.817 1.858 -0.043 1.754 1.783 1.746 -0.102 -0.114 -0.100 0.007 0.008 0.006 0.008 0.007 49 6.825 1.854 -0.042 1.767 1.761 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 1.765 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 51 6.834 1.853 -0.043 1.773 1.765 1.770 -0.108 -0.105 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.823 1.854 -0.042 1.769 1.758 1.764 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 53 6.827 1.854 -0.042 1.768 1.762 1.768 -0.106 -0.105 -0.106 0.007 0.008 0.006 0.008 0.006 54 6.823 1.854 -0.042 1.769 1.757 1.765 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 55 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 56 6.827 1.855 -0.043 1.766 1.764 1.767 -0.105 -0.108 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.825 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 58 6.830 1.855 -0.043 1.768 1.765 1.769 -0.106 -0.108 -0.106 0.007 0.008 0.006 0.008 0.007 59 6.827 1.855 -0.043 1.766 1.766 1.766 -0.105 -0.108 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.833 1.855 -0.043 1.769 1.767 1.770 -0.107 -0.108 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.770 1.764 1.767 -0.107 -0.106 -0.105 0.006 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 1.766 -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 1.765 1.749 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 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.041 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 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.161 0.337 0.243 1.960 1.975 1.967 1.978 1.955 0.009 0.008 0.010 0.008 0.009 0.234 0.235 0.232 14 11.118 0.298 0.262 1.951 1.974 1.960 1.974 1.946 0.011 0.010 0.011 0.010 0.011 0.231 0.235 0.233 15 11.174 0.373 0.231 1.967 1.976 1.970 1.980 1.964 0.008 0.008 0.009 0.006 0.008 0.233 0.234 0.208 16 11.136 0.308 0.260 1.950 1.975 1.965 1.974 1.951 0.010 0.009 0.011 0.009 0.011 0.232 0.235 0.236 17 11.164 0.316 0.270 1.971 1.970 1.967 1.979 1.967 0.007 0.009 0.009 0.006 0.007 0.238 0.236 0.214 18 11.178 0.374 0.226 1.960 1.981 1.969 1.975 1.964 0.008 0.006 0.010 0.009 0.009 0.211 0.232 0.244 19 11.133 0.305 0.259 1.952 1.975 1.964 1.974 1.951 0.010 0.009 0.011 0.009 0.011 0.235 0.236 0.233 20 11.170 0.331 0.253 1.964 1.975 1.968 1.973 1.966 0.008 0.007 0.009 0.008 0.008 0.232 0.235 0.232 21 11.126 0.301 0.259 1.949 1.975 1.963 1.975 1.955 0.010 0.008 0.011 0.009 0.011 0.233 0.236 0.232 22 11.179 0.313 0.300 1.977 1.974 1.954 1.971 1.977 0.005 0.007 0.008 0.009 0.006 0.206 0.224 0.246 23 11.128 0.308 0.258 1.953 1.974 1.963 1.974 1.948 0.011 0.009 0.011 0.009 0.011 0.233 0.235 0.232 24 11.138 0.304 0.260 1.956 1.974 1.966 1.976 1.950 0.010 0.009 0.010 0.008 0.010 0.233 0.237 0.236 37 11.165 0.328 0.241 1.974 1.980 1.972 1.980 1.971 0.006 0.005 0.007 0.005 0.006 0.231 0.228 0.232 38 11.156 0.319 0.246 1.971 1.979 1.970 1.979 1.971 0.006 0.005 0.007 0.005 0.007 0.232 0.226 0.231 39 11.133 0.272 0.270 1.973 1.980 1.971 1.979 1.973 0.006 0.004 0.006 0.005 0.006 0.224 0.231 0.233 40 11.164 0.328 0.242 1.972 1.980 1.972 1.979 1.972 0.006 0.005 0.007 0.005 0.007 0.234 0.227 0.230 41 11.159 0.312 0.251 1.974 1.980 1.972 1.980 1.972 0.006 0.005 0.006 0.005 0.006 0.229 0.230 0.232 42 11.160 0.324 0.243 1.972 1.979 1.971 1.979 1.972 0.006 0.005 0.007 0.005 0.007 0.232 0.226 0.230 43 11.159 0.321 0.245 1.973 1.978 1.971 1.978 1.972 0.006 0.005 0.007 0.005 0.006 0.230 0.225 0.234 44 11.158 0.317 0.248 1.974 1.979 1.972 1.979 1.972 0.006 0.005 0.007 0.005 0.006 0.231 0.226 0.231 45 11.157 0.314 0.250 1.973 1.979 1.972 1.978 1.973 0.006 0.005 0.007 0.005 0.006 0.227 0.226 0.235 46 11.145 0.284 0.266 1.974 1.980 1.972 1.979 1.973 0.006 0.005 0.006 0.005 0.006 0.232 0.231 0.228 47 11.159 0.322 0.244 1.973 1.979 1.971 1.978 1.973 0.006 0.005 0.007 0.005 0.006 0.228 0.225 0.235 48 11.154 0.286 0.268 1.973 1.980 1.971 1.980 1.973 0.006 0.005 0.006 0.004 0.006 0.233 0.235 0.228 61 11.166 0.322 0.243 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 62 11.166 0.321 0.243 1.976 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 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 1.976 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 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 0.232 0.228 0.233 66 11.162 0.315 0.246 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.226 0.233 67 11.170 0.335 0.235 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.232 0.228 0.230 68 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 0.231 69 11.171 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 70 11.171 0.338 0.234 1.975 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.227 0.231 71 11.170 0.338 0.233 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.227 0.230 72 11.170 0.338 0.234 1.975 1.979 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.227 0.231 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 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.169 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.169 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 93 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.081 0.919 0.025 0.226 0.242 0.207 0.057 0.051 0.047 0.068 0.054 0.070 0.043 0.074 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1249 MB siesta: ============================== Begin CG move = 8 ============================== outcoor: Atomic coordinates (fractional): 0.47938192 0.42322503 0.37479356 1 1 O 0.48538623 0.92059436 0.37275291 1 2 O 0.98519145 0.16928552 0.37335700 1 3 O 0.98098963 0.67142083 0.37464293 1 4 O 0.65081226 0.17026613 0.37326862 1 5 O 0.65272625 0.67186140 0.37354272 1 6 O 0.81705907 0.42229814 0.37310559 1 7 O 0.81742994 0.92096832 0.37269360 1 8 O 0.16487853 0.43401884 0.38049541 1 9 O 0.15003129 0.92056524 0.37294163 1 10 O 0.31712530 0.16747412 0.37364629 1 11 O 0.31178354 0.65603955 0.37820292 1 12 O 0.65124792 0.33752005 0.36424490 2 13 Zn 0.65136967 0.83739083 0.36412977 2 14 Zn 0.97485969 0.33249011 0.36366189 2 15 Zn 0.98378287 0.83764840 0.36420126 2 16 Zn 0.32753174 0.32714384 0.36189139 2 17 Zn 0.31778472 0.84086765 0.36401537 2 18 Zn 0.48440898 0.08745519 0.36391275 2 19 Zn 0.49304952 0.58793859 0.36249564 2 20 Zn 0.15098680 0.08719523 0.36391873 2 21 Zn 0.13835123 0.60264813 0.35715198 2 22 Zn 0.81778998 0.08764173 0.36399139 2 23 Zn 0.81692117 0.58821183 0.36385904 2 24 Zn 0.65040613 0.32930057 0.32106438 1 25 O 0.65094880 0.82863836 0.32101754 1 26 O 0.98658459 0.33033727 0.32138791 1 27 O 0.98471518 0.82846994 0.32101603 1 28 O 0.31612279 0.32999243 0.32102343 1 29 O 0.31745442 0.82728856 0.32134368 1 30 O 0.48423689 0.08119966 0.32054840 1 31 O 0.48341181 0.58126462 0.32062123 1 32 O 0.15121436 0.08125789 0.32062188 1 33 O 0.15208968 0.57933175 0.31944898 1 34 O 0.81769020 0.08104040 0.32057777 1 35 O 0.81818840 0.58100576 0.32061889 1 36 O 0.81756226 0.41248043 0.30912714 2 37 Zn 0.81762941 0.91284469 0.30914528 2 38 Zn 0.15108692 0.41195340 0.30850513 2 39 Zn 0.15096115 0.91301435 0.30915052 2 40 Zn 0.48456499 0.41251799 0.30900338 2 41 Zn 0.48446583 0.91286515 0.30915392 2 42 Zn 0.65104619 0.16253656 0.30768746 2 43 Zn 0.65123864 0.66271121 0.30761365 2 44 Zn 0.31776239 0.16242418 0.30765486 2 45 Zn 0.31853198 0.66300117 0.30732929 2 46 Zn 0.98425876 0.16259875 0.30783694 2 47 Zn 0.98309174 0.66335374 0.30758320 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 0.24679492 0.51122522 0.40595477 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 -2.2642 D Electric field for dipole correction = 0.000000 -0.000000 0.000626 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117980.3997 -117977.4680 -117977.5458 0.8450 -4.7432 Dipole moment in unit cell = -0.0000 0.0000 -178.6211 D Electric field for dipole correction = 0.000000 -0.000000 0.049371 Ry/Bohr/e siesta: 2 -126471.7512 -117857.6592 -117857.7459 70.2951 -1.8792 Dipole moment in unit cell = -0.0000 0.0000 -4.0321 D Electric field for dipole correction = 0.000000 -0.000000 0.001114 Ry/Bohr/e siesta: 3 -117979.0290 -117977.4727 -117977.7082 0.8350 -4.7500 Dipole moment in unit cell = -0.0000 0.0000 -4.6230 D Electric field for dipole correction = 0.000000 -0.000000 0.001278 Ry/Bohr/e siesta: 4 -117978.7004 -117977.4800 -117977.5735 0.8250 -4.7545 Dipole moment in unit cell = -0.0000 0.0000 -5.1907 D Electric field for dipole correction = 0.000000 -0.000000 0.001435 Ry/Bohr/e siesta: 5 -117978.3427 -117977.4913 -117977.5859 0.8063 -4.7810 Dipole moment in unit cell = -0.0000 0.0000 -5.9344 D Electric field for dipole correction = 0.000000 -0.000000 0.001640 Ry/Bohr/e siesta: 6 -117977.7799 -117977.5043 -117977.6003 0.7005 -4.8533 Dipole moment in unit cell = -0.0000 0.0000 -5.8026 D Electric field for dipole correction = 0.000000 -0.000000 0.001604 Ry/Bohr/e siesta: 7 -117977.6381 -117977.5128 -117977.6191 0.5534 -4.9100 Dipole moment in unit cell = -0.0000 0.0000 -6.4859 D Electric field for dipole correction = 0.000000 -0.000000 0.001793 Ry/Bohr/e siesta: 8 -117977.6885 -117977.4918 -117977.5991 0.1895 -5.0093 Dipole moment in unit cell = -0.0000 0.0000 -6.2792 D Electric field for dipole correction = 0.000000 -0.000000 0.001736 Ry/Bohr/e siesta: 9 -117977.6015 -117977.5038 -117977.5685 0.1498 -4.9632 Dipole moment in unit cell = -0.0000 0.0000 -5.9581 D Electric field for dipole correction = 0.000000 -0.000000 0.001647 Ry/Bohr/e siesta: 10 -117977.5844 -117977.5126 -117977.5788 0.4813 -4.9112 Dipole moment in unit cell = -0.0000 0.0000 -6.2162 D Electric field for dipole correction = 0.000000 -0.000000 0.001718 Ry/Bohr/e siesta: 11 -117977.5182 -117977.5086 -117977.6135 0.1794 -4.9253 Dipole moment in unit cell = -0.0000 0.0000 -6.3082 D Electric field for dipole correction = 0.000000 -0.000000 0.001744 Ry/Bohr/e siesta: 12 -117977.5045 -117977.5026 -117977.5908 0.0607 -4.9423 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: 13 -117977.5377 -117977.4858 -117977.5686 0.1704 -4.9932 Dipole moment in unit cell = -0.0000 0.0000 -6.3572 D Electric field for dipole correction = 0.000000 -0.000000 0.001757 Ry/Bohr/e siesta: 14 -117977.5289 -117977.4857 -117977.5604 0.1497 -4.9879 Dipole moment in unit cell = -0.0000 0.0000 -6.2984 D Electric field for dipole correction = 0.000000 -0.000000 0.001741 Ry/Bohr/e siesta: 15 -117977.5146 -117977.4746 -117977.5500 0.1060 -4.9803 Dipole moment in unit cell = -0.0000 0.0000 -6.3267 D Electric field for dipole correction = 0.000000 -0.000000 0.001749 Ry/Bohr/e siesta: 16 -117977.5068 -117977.4722 -117977.5529 0.0758 -4.9691 Dipole moment in unit cell = -0.0000 0.0000 -6.3299 D Electric field for dipole correction = 0.000000 -0.000000 0.001750 Ry/Bohr/e siesta: 17 -117977.4968 -117977.4728 -117977.5546 0.0254 -4.9570 Dipole moment in unit cell = -0.0000 0.0000 -6.3376 D Electric field for dipole correction = 0.000000 -0.000000 0.001752 Ry/Bohr/e siesta: 18 -117977.5012 -117977.4592 -117977.5446 0.0697 -4.9560 Dipole moment in unit cell = -0.0000 0.0000 -6.3194 D Electric field for dipole correction = 0.000000 -0.000000 0.001747 Ry/Bohr/e siesta: 19 -117977.4971 -117977.4597 -117977.5405 0.0402 -4.9513 Dipole moment in unit cell = -0.0000 0.0000 -6.3186 D Electric field for dipole correction = 0.000000 -0.000000 0.001746 Ry/Bohr/e siesta: 20 -117977.4971 -117977.4598 -117977.5423 0.0644 -4.9534 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: 21 -117977.4915 -117977.4609 -117977.5418 0.0301 -4.9492 Dipole moment in unit cell = -0.0000 0.0000 -6.2640 D Electric field for dipole correction = 0.000000 -0.000000 0.001731 Ry/Bohr/e siesta: 22 -117977.4907 -117977.4617 -117977.5454 0.0300 -4.9508 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: 23 -117977.4862 -117977.4670 -117977.5511 0.0126 -4.9514 Dipole moment in unit cell = -0.0000 0.0000 -6.2359 D Electric field for dipole correction = 0.000000 -0.000000 0.001724 Ry/Bohr/e siesta: 24 -117977.4891 -117977.4676 -117977.5558 0.0139 -4.9503 Dipole moment in unit cell = -0.0000 0.0000 -6.2313 D Electric field for dipole correction = 0.000000 -0.000000 0.001722 Ry/Bohr/e siesta: 25 -117977.4889 -117977.4691 -117977.5540 0.0136 -4.9506 Dipole moment in unit cell = -0.0000 0.0000 -6.2212 D Electric field for dipole correction = 0.000000 -0.000000 0.001720 Ry/Bohr/e siesta: 26 -117977.4890 -117977.4699 -117977.5549 0.0139 -4.9501 Dipole moment in unit cell = -0.0000 0.0000 -6.2321 D Electric field for dipole correction = 0.000000 -0.000000 0.001723 Ry/Bohr/e siesta: 27 -117977.4885 -117977.4742 -117977.5595 0.0121 -4.9510 Dipole moment in unit cell = -0.0000 0.0000 -6.2305 D Electric field for dipole correction = 0.000000 -0.000000 0.001722 Ry/Bohr/e siesta: 28 -117977.4879 -117977.4754 -117977.5607 0.0077 -4.9506 Dipole moment in unit cell = -0.0000 0.0000 -6.2338 D Electric field for dipole correction = 0.000000 -0.000000 0.001723 Ry/Bohr/e siesta: 29 -117977.4885 -117977.4737 -117977.5596 0.0112 -4.9505 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: 30 -117977.4869 -117977.4769 -117977.5621 0.0041 -4.9511 Dipole moment in unit cell = -0.0000 0.0000 -6.2275 D Electric field for dipole correction = 0.000000 -0.000000 0.001721 Ry/Bohr/e siesta: 31 -117977.4868 -117977.4784 -117977.5654 0.0017 -4.9494 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: 32 -117977.4868 -117977.4790 -117977.5658 0.0016 -4.9495 Dipole moment in unit cell = -0.0000 0.0000 -6.2211 D Electric field for dipole correction = 0.000000 -0.000000 0.001720 Ry/Bohr/e siesta: 33 -117977.4868 -117977.4811 -117977.5679 0.0015 -4.9501 Dipole moment in unit cell = -0.0000 0.0000 -6.2203 D Electric field for dipole correction = 0.000000 -0.000000 0.001719 Ry/Bohr/e siesta: 34 -117977.4867 -117977.4814 -117977.5682 0.0015 -4.9504 Dipole moment in unit cell = -0.0000 0.0000 -6.2199 D Electric field for dipole correction = 0.000000 -0.000000 0.001719 Ry/Bohr/e siesta: 35 -117977.4867 -117977.4820 -117977.5689 0.0014 -4.9505 Dipole moment in unit cell = -0.0000 0.0000 -6.2185 D Electric field for dipole correction = 0.000000 -0.000000 0.001719 Ry/Bohr/e siesta: 36 -117977.4868 -117977.4843 -117977.5713 0.0011 -4.9500 Dipole moment in unit cell = -0.0000 0.0000 -6.2180 D Electric field for dipole correction = 0.000000 -0.000000 0.001719 Ry/Bohr/e siesta: 37 -117977.4868 -117977.4852 -117977.5721 0.0013 -4.9496 Dipole moment in unit cell = -0.0000 0.0000 -6.2204 D Electric field for dipole correction = 0.000000 -0.000000 0.001719 Ry/Bohr/e siesta: 38 -117977.4868 -117977.4854 -117977.5723 0.0012 -4.9494 Dipole moment in unit cell = -0.0000 0.0000 -6.2232 D Electric field for dipole correction = 0.000000 -0.000000 0.001720 Ry/Bohr/e siesta: 39 -117977.4868 -117977.4859 -117977.5728 0.0008 -4.9493 Dipole moment in unit cell = -0.0000 0.0000 -6.2229 D Electric field for dipole correction = 0.000000 -0.000000 0.001720 Ry/Bohr/e siesta: 40 -117977.4868 -117977.4861 -117977.5729 0.0008 -4.9494 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: 41 -117977.4868 -117977.4866 -117977.5734 0.0005 -4.9495 Dipole moment in unit cell = -0.0000 0.0000 -6.2232 D Electric field for dipole correction = 0.000000 -0.000000 0.001720 Ry/Bohr/e siesta: E_KS(eV) = -117977.4866 siesta: Atomic forces (eV/Ang): 1 -0.031525 -0.055611 0.500350 2 -0.091687 -0.121535 0.105516 3 -0.014787 0.021716 0.236507 4 0.358673 -0.076298 0.227690 5 -0.000619 0.090477 0.097809 6 -0.044968 0.054151 0.251823 7 -0.042377 -0.000435 0.216934 8 -0.023401 0.042022 0.055187 9 -0.914781 -0.950332 -0.874154 10 0.068564 -0.152107 0.111184 11 0.039993 -0.141672 0.344023 12 -0.435758 -0.784563 0.873074 13 -0.259734 0.054946 0.227128 14 0.047049 0.059305 -0.005909 15 0.472705 0.171032 0.295851 16 -0.031495 0.027843 0.114059 17 -0.309427 0.621293 0.316134 18 -0.036105 -0.791061 0.343368 19 0.124103 -0.055439 -0.000073 20 -0.493796 0.030400 0.324998 21 -0.060820 -0.090838 -0.051469 22 0.373921 0.116052 2.044754 23 -0.060180 0.018751 -0.017001 24 0.041416 -0.031989 0.020509 25 -0.038691 0.024630 0.355425 26 -0.017644 -0.032884 0.186209 27 -0.040079 0.012738 0.373984 28 0.060547 -0.064259 0.269116 29 0.068413 -0.006471 -0.001928 30 -0.038336 -0.113529 0.447099 31 -0.031606 -0.002179 0.180812 32 -0.000201 -0.068480 0.165834 33 0.012742 -0.008076 0.174020 34 0.034404 -0.077277 -1.159208 35 0.009269 0.015608 0.209921 36 0.001572 -0.065580 0.203523 37 0.019734 0.025880 -0.050295 38 0.004573 -0.024580 -0.027245 39 -0.060341 -0.262889 -0.357080 40 0.011059 0.008670 -0.047399 41 0.018116 0.038981 -0.199685 42 -0.006558 -0.014498 -0.019754 43 -0.002640 0.055939 -0.045013 44 0.066688 0.085785 -0.077262 45 -0.017221 -0.025225 -0.141878 46 0.233306 0.168282 -0.353704 47 0.026961 0.060236 -0.041741 48 -0.241161 0.129841 -0.394428 49 0.025850 -0.009461 0.004931 50 0.003892 -0.019552 -0.036598 51 0.011501 0.029288 -0.171055 52 0.025121 -0.020791 -0.000455 53 -0.037061 0.017340 -0.014404 54 -0.026799 -0.031804 -0.004395 55 -0.002587 0.023190 -0.032615 56 -0.016391 -0.010203 -0.008876 57 0.001913 0.047256 -0.056672 58 0.035689 -0.025602 -0.104475 59 -0.006358 0.053514 -0.019684 60 -0.019718 -0.012047 -0.092940 61 -0.019498 -0.010336 0.067583 62 -0.021571 -0.026663 0.045699 63 0.016348 -0.005792 0.061373 64 0.029921 -0.018735 0.008463 65 0.011998 -0.017064 0.063162 66 -0.003223 0.001808 -0.015901 67 0.024384 -0.035238 -0.092481 68 0.000804 0.038118 -0.070933 69 -0.034980 -0.032160 -0.074482 70 -0.005868 0.028328 -0.042695 71 0.013612 -0.022684 -0.046684 72 0.007733 0.022633 -0.043553 73 0.003328 0.007315 -0.049438 74 0.001372 0.013601 -0.034773 75 -0.000334 0.007164 -0.045410 76 -0.000132 0.013351 -0.028570 77 0.001008 0.007474 -0.047130 78 0.003334 0.009042 -0.032421 79 -0.003089 0.003635 -0.001952 80 -0.000327 -0.010592 -0.000028 81 0.004782 0.002124 -0.006576 82 0.001310 -0.008188 -0.001709 83 0.000490 0.002477 -0.006467 84 0.000484 -0.009105 0.002576 85 -0.000294 0.033908 0.095027 86 -0.000275 0.035408 0.089200 87 -0.000723 0.039542 0.102069 88 -0.002253 0.035517 0.091779 89 -0.000832 0.032473 0.103984 90 -0.000232 0.034572 0.097154 91 0.000719 -0.018576 -0.094349 92 -0.000463 -0.014812 -0.100885 93 -0.001202 -0.020127 -0.095701 94 -0.000024 -0.016790 -0.100483 95 -0.000189 -0.021064 -0.099317 96 -0.000079 -0.010020 -0.097431 97 0.000013 0.022132 0.152670 98 0.000618 0.021055 0.155332 99 -0.000080 0.022763 0.153797 100 0.000640 0.021711 0.155670 101 0.000587 0.021299 0.153020 102 0.000394 0.020925 0.155090 103 0.002483 -0.016596 0.013814 104 0.002452 -0.018613 0.014495 105 -0.001410 -0.016288 0.011707 106 -0.001088 -0.018011 0.011959 107 -0.000645 -0.014812 0.013165 108 -0.000183 -0.017126 0.016093 109 0.000033 -0.170307 -0.168148 110 0.000515 -0.169438 -0.169845 111 0.000158 -0.169333 -0.168571 112 -0.000051 -0.168915 -0.169560 113 -0.001320 -0.168521 -0.169469 114 -0.001443 -0.169296 -0.169932 115 -0.000581 0.069619 -0.202433 116 -0.001479 0.070699 -0.202715 117 -0.000509 0.069336 -0.200921 118 -0.000801 0.068746 -0.203312 119 0.000746 0.066856 -0.202876 120 0.000363 0.070122 -0.202117 121 -0.000171 0.066955 -0.342138 122 -0.000283 0.066445 -0.339451 123 0.000106 0.067935 -0.336576 124 0.000383 0.067365 -0.336141 125 -0.000082 0.066284 -0.349928 126 0.000108 0.065042 -0.350642 127 -0.000035 -0.030105 -0.205244 128 0.000009 -0.030615 -0.207554 129 0.000062 -0.030915 -0.210154 130 -0.000019 -0.031039 -0.209726 131 -0.000009 -0.028991 -0.196949 132 -0.000046 -0.029016 -0.195948 133 1.541888 1.774633 -1.591813 ---------------------------------------- Tot 0.310287 -0.549573 -1.626274 ---------------------------------------- Max 2.044754 Res 0.247339 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 2.044754 constrained Stress-tensor-Voigt (kbar): -23.17 -22.15 -15.06 -0.10 -0.96 -0.63 (Free)E + p*V (eV/cell) -117910.9736 Target enthalpy (eV/cell) -117977.5734 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.733 1.864 -0.033 1.673 1.811 1.672 -0.079 -0.122 -0.081 0.006 0.006 0.004 0.005 0.007 2 6.757 1.846 -0.028 1.647 1.918 1.637 -0.078 -0.140 -0.074 0.007 0.006 0.004 0.006 0.007 3 6.762 1.847 -0.029 1.644 1.915 1.649 -0.075 -0.141 -0.078 0.006 0.006 0.004 0.006 0.007 4 6.754 1.862 -0.033 1.661 1.864 1.660 -0.079 -0.135 -0.076 0.007 0.007 0.005 0.006 0.006 5 6.742 1.847 -0.026 1.624 1.917 1.640 -0.075 -0.139 -0.075 0.007 0.006 0.004 0.006 0.007 6 6.759 1.848 -0.029 1.632 1.901 1.666 -0.076 -0.138 -0.076 0.007 0.007 0.004 0.006 0.007 7 6.767 1.845 -0.029 1.635 1.920 1.662 -0.077 -0.143 -0.076 0.007 0.006 0.004 0.006 0.006 8 6.746 1.846 -0.026 1.628 1.914 1.643 -0.076 -0.138 -0.075 0.007 0.006 0.004 0.006 0.007 9 6.764 1.847 -0.031 1.762 1.677 1.763 -0.098 -0.088 -0.095 0.005 0.005 0.006 0.005 0.007 10 6.757 1.845 -0.027 1.658 1.915 1.630 -0.079 -0.141 -0.074 0.007 0.006 0.004 0.006 0.007 11 6.767 1.849 -0.030 1.661 1.908 1.642 -0.076 -0.140 -0.078 0.007 0.006 0.004 0.007 0.007 12 6.660 1.851 -0.021 1.698 1.636 1.705 -0.080 -0.071 -0.082 0.006 0.005 0.004 0.004 0.005 25 6.816 1.858 -0.043 1.758 1.774 1.750 -0.104 -0.112 -0.100 0.007 0.008 0.006 0.008 0.007 26 6.811 1.859 -0.043 1.756 1.769 1.751 -0.102 -0.112 -0.101 0.007 0.008 0.006 0.008 0.007 27 6.823 1.858 -0.044 1.771 1.764 1.757 -0.107 -0.110 -0.102 0.007 0.008 0.006 0.008 0.007 28 6.816 1.858 -0.043 1.752 1.780 1.751 -0.102 -0.114 -0.102 0.007 0.008 0.006 0.008 0.007 29 6.838 1.859 -0.047 1.779 1.768 1.766 -0.109 -0.110 -0.105 0.007 0.008 0.006 0.008 0.007 30 6.817 1.858 -0.043 1.758 1.766 1.761 -0.103 -0.111 -0.104 0.007 0.008 0.006 0.008 0.007 31 6.815 1.858 -0.043 1.755 1.775 1.750 -0.102 -0.113 -0.101 0.007 0.008 0.006 0.008 0.007 32 6.827 1.859 -0.045 1.766 1.772 1.760 -0.105 -0.111 -0.104 0.007 0.008 0.006 0.008 0.007 33 6.814 1.858 -0.043 1.757 1.774 1.748 -0.102 -0.113 -0.100 0.007 0.008 0.006 0.008 0.007 34 6.864 1.863 -0.053 1.794 1.754 1.795 -0.115 -0.100 -0.116 0.008 0.009 0.007 0.009 0.008 35 6.813 1.859 -0.043 1.754 1.771 1.752 -0.102 -0.113 -0.100 0.007 0.008 0.006 0.008 0.007 36 6.816 1.858 -0.043 1.754 1.782 1.747 -0.102 -0.114 -0.100 0.007 0.008 0.006 0.008 0.007 49 6.824 1.854 -0.042 1.767 1.760 1.766 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 50 6.822 1.855 -0.042 1.769 1.756 1.765 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 51 6.832 1.853 -0.043 1.772 1.764 1.770 -0.107 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.823 1.854 -0.042 1.769 1.757 1.765 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 53 6.826 1.854 -0.042 1.768 1.762 1.767 -0.106 -0.105 -0.106 0.007 0.008 0.006 0.008 0.006 54 6.823 1.854 -0.042 1.769 1.757 1.765 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 55 6.825 1.855 -0.043 1.765 1.763 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 1.764 1.766 -0.105 -0.108 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.825 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 58 6.828 1.855 -0.043 1.767 1.764 1.768 -0.106 -0.108 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.826 1.855 -0.043 1.765 1.765 1.766 -0.105 -0.108 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.831 1.855 -0.043 1.769 1.766 1.769 -0.106 -0.108 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.770 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.770 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.830 1.855 -0.043 1.770 1.765 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 1.765 1.749 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 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.041 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 1.748 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 11.154 0.331 0.245 1.959 1.975 1.966 1.978 1.953 0.010 0.008 0.010 0.008 0.010 0.234 0.234 0.232 14 11.116 0.297 0.262 1.951 1.974 1.960 1.975 1.946 0.011 0.010 0.011 0.010 0.011 0.231 0.235 0.233 15 11.166 0.362 0.234 1.965 1.975 1.969 1.980 1.962 0.008 0.008 0.009 0.006 0.008 0.233 0.234 0.211 16 11.133 0.307 0.260 1.950 1.976 1.964 1.974 1.951 0.010 0.009 0.011 0.009 0.011 0.232 0.235 0.236 17 11.156 0.303 0.274 1.969 1.969 1.966 1.978 1.965 0.007 0.009 0.009 0.006 0.007 0.238 0.237 0.217 18 11.168 0.362 0.230 1.959 1.981 1.968 1.974 1.963 0.009 0.007 0.010 0.009 0.009 0.214 0.232 0.242 19 11.130 0.304 0.259 1.952 1.975 1.963 1.974 1.951 0.011 0.009 0.011 0.009 0.011 0.234 0.236 0.232 20 11.160 0.319 0.258 1.963 1.975 1.967 1.972 1.963 0.008 0.007 0.009 0.008 0.009 0.231 0.235 0.233 21 11.124 0.301 0.259 1.949 1.975 1.962 1.975 1.954 0.010 0.009 0.011 0.009 0.011 0.233 0.235 0.231 22 11.160 0.280 0.312 1.976 1.975 1.954 1.970 1.976 0.005 0.007 0.008 0.008 0.006 0.213 0.225 0.246 23 11.125 0.305 0.259 1.952 1.974 1.962 1.974 1.948 0.011 0.009 0.011 0.009 0.011 0.233 0.235 0.231 24 11.135 0.305 0.258 1.957 1.975 1.965 1.976 1.949 0.010 0.009 0.010 0.008 0.010 0.232 0.236 0.235 37 11.163 0.325 0.243 1.973 1.980 1.972 1.979 1.971 0.006 0.005 0.007 0.005 0.006 0.231 0.227 0.232 38 11.155 0.317 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 0.231 39 11.135 0.279 0.266 1.973 1.980 1.971 1.979 1.973 0.006 0.005 0.006 0.005 0.006 0.225 0.229 0.233 40 11.162 0.325 0.243 1.971 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 0.312 0.251 1.973 1.980 1.972 1.980 1.972 0.006 0.005 0.006 0.005 0.006 0.229 0.229 0.232 42 11.158 0.322 0.245 1.972 1.979 1.971 1.979 1.972 0.006 0.005 0.007 0.005 0.007 0.232 0.226 0.230 43 11.158 0.320 0.246 1.973 1.978 1.971 1.978 1.972 0.006 0.005 0.007 0.006 0.006 0.230 0.225 0.234 44 11.157 0.316 0.248 1.973 1.979 1.972 1.978 1.971 0.006 0.005 0.007 0.005 0.006 0.231 0.226 0.232 45 11.156 0.314 0.250 1.973 1.979 1.972 1.978 1.973 0.006 0.005 0.007 0.005 0.006 0.228 0.226 0.235 46 11.146 0.289 0.262 1.974 1.979 1.972 1.979 1.973 0.006 0.005 0.006 0.005 0.006 0.231 0.230 0.228 47 11.158 0.321 0.245 1.973 1.979 1.971 1.978 1.973 0.006 0.005 0.007 0.006 0.006 0.229 0.225 0.234 48 11.154 0.291 0.265 1.973 1.979 1.971 1.979 1.972 0.006 0.005 0.006 0.005 0.006 0.233 0.233 0.228 61 11.166 0.322 0.243 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 62 11.166 0.321 0.243 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 63 11.165 0.321 0.243 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 64 11.166 0.320 0.244 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 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 0.246 1.975 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.227 0.233 67 11.170 0.336 0.235 1.975 1.980 1.974 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.232 0.227 0.230 68 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 0.231 69 11.171 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 70 11.171 0.338 0.234 1.975 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.227 0.231 71 11.170 0.338 0.234 1.976 1.979 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.227 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 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.169 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.169 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 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 0.006 0.008 0.006 0.006 0.228 0.228 0.228 93 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.006 0.008 0.006 0.006 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.219 1.102 0.016 0.216 0.265 0.194 0.053 0.053 0.041 0.060 0.051 0.064 0.042 0.061 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 2. Mean atomic displacement = 0.0348 * Maximum dynamic memory allocated = 1255 MB siesta: ============================== Begin CG move = 9 ============================== outcoor: Atomic coordinates (fractional): 0.47898105 0.42334241 0.37567492 1 1 O 0.48530215 0.92022335 0.37302957 1 2 O 0.98529331 0.16894782 0.37375007 1 3 O 0.98092414 0.67178850 0.37527963 1 4 O 0.65073195 0.17054441 0.37351830 1 5 O 0.65311548 0.67245986 0.37396953 1 6 O 0.81653662 0.42276637 0.37351943 1 7 O 0.81732394 0.92116122 0.37291134 1 8 O 0.16349959 0.43304381 0.38113392 1 9 O 0.15000656 0.92007349 0.37324294 1 10 O 0.31718222 0.16605432 0.37416739 1 11 O 0.30920228 0.65140264 0.37975331 1 12 O 0.64990590 0.33791039 0.36450422 2 13 Zn 0.65157064 0.83761089 0.36417940 2 14 Zn 0.97619424 0.33276508 0.36391817 2 15 Zn 0.98356294 0.83770228 0.36436178 2 16 Zn 0.32717989 0.32838404 0.36192755 2 17 Zn 0.31770969 0.83803807 0.36435184 2 18 Zn 0.48492060 0.08720971 0.36395780 2 19 Zn 0.49167193 0.58794183 0.36263402 2 20 Zn 0.15070406 0.08691365 0.36392404 2 21 Zn 0.13931248 0.60418638 0.35814095 2 22 Zn 0.81759371 0.08760534 0.36402662 2 23 Zn 0.81716639 0.58806358 0.36392465 2 24 Zn 0.65013960 0.32942739 0.32136006 1 25 O 0.65085266 0.82845162 0.32116216 1 26 O 0.98674506 0.33055415 0.32172380 1 27 O 0.98504964 0.82807625 0.32122417 1 28 O 0.31617503 0.33011736 0.32098993 1 29 O 0.31722662 0.82657869 0.32174856 1 30 O 0.48406380 0.08119689 0.32067411 1 31 O 0.48321016 0.58100131 0.32073374 1 32 O 0.15127044 0.08124558 0.32074362 1 33 O 0.15244756 0.57868996 0.31811600 1 34 O 0.81775853 0.08110575 0.32072481 1 35 O 0.81834337 0.58073829 0.32076839 1 36 O 0.81763612 0.41257482 0.30907350 2 37 Zn 0.81758069 0.91276198 0.30911571 2 38 Zn 0.15084713 0.41088236 0.30812991 2 39 Zn 0.15096538 0.91311578 0.30910415 2 40 Zn 0.48465889 0.41263346 0.30880717 2 41 Zn 0.48452398 0.91283075 0.30912935 2 42 Zn 0.65104028 0.16267784 0.30764586 2 43 Zn 0.65157398 0.66308309 0.30753020 2 44 Zn 0.31768557 0.16224822 0.30752713 2 45 Zn 0.31965536 0.66364887 0.30697298 2 46 Zn 0.98436356 0.16275449 0.30778856 2 47 Zn 0.98179206 0.66394562 0.30719904 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 0.25306961 0.51612360 0.40388400 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 -9.7899 D Electric field for dipole correction = 0.000000 -0.000000 0.002706 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117979.1627 -117977.7321 -117977.8189 0.5523 -4.8669 Dipole moment in unit cell = 0.0000 -0.0000 26.9006 D Electric field for dipole correction = -0.000000 0.000000 -0.007435 Ry/Bohr/e siesta: 2 -118100.9015 -117971.4379 -117971.4999 2.8974 -1.1431 Dipole moment in unit cell = -0.0000 0.0000 -9.1163 D Electric field for dipole correction = 0.000000 -0.000000 0.002520 Ry/Bohr/e siesta: 3 -117978.8851 -117977.7419 -117977.9066 0.5163 -4.9194 Dipole moment in unit cell = -0.0000 0.0000 -6.7609 D Electric field for dipole correction = 0.000000 -0.000000 0.001869 Ry/Bohr/e siesta: 4 -117978.3530 -117977.7253 -117977.7882 0.3451 -4.9821 Dipole moment in unit cell = -0.0000 0.0000 -6.8785 D Electric field for dipole correction = 0.000000 -0.000000 0.001901 Ry/Bohr/e siesta: 5 -117978.3458 -117977.7309 -117977.8075 0.3493 -4.9780 Dipole moment in unit cell = -0.0000 0.0000 -6.7930 D Electric field for dipole correction = 0.000000 -0.000000 0.001878 Ry/Bohr/e siesta: 6 -117978.2855 -117977.7464 -117977.8210 0.3029 -4.9565 Dipole moment in unit cell = -0.0000 0.0000 -6.3214 D Electric field for dipole correction = 0.000000 -0.000000 0.001747 Ry/Bohr/e siesta: 7 -117978.2026 -117977.7614 -117977.8349 0.1228 -4.9156 Dipole moment in unit cell = -0.0000 0.0000 -6.6694 D Electric field for dipole correction = 0.000000 -0.000000 0.001843 Ry/Bohr/e siesta: 8 -117978.2360 -117977.7695 -117977.8484 0.2355 -4.9303 Dipole moment in unit cell = -0.0000 0.0000 -6.3888 D Electric field for dipole correction = 0.000000 -0.000000 0.001766 Ry/Bohr/e siesta: 9 -117978.1971 -117977.7940 -117977.8655 0.1169 -4.9115 Dipole moment in unit cell = -0.0000 0.0000 -6.4441 D Electric field for dipole correction = 0.000000 -0.000000 0.001781 Ry/Bohr/e siesta: 10 -117978.2008 -117977.8116 -117977.8861 0.1325 -4.9132 Dipole moment in unit cell = -0.0000 0.0000 -5.7571 D Electric field for dipole correction = 0.000000 -0.000000 0.001591 Ry/Bohr/e siesta: 11 -117978.1817 -117977.9616 -117978.0337 0.0333 -4.9641 Dipole moment in unit cell = -0.0000 0.0000 -5.7692 D Electric field for dipole correction = 0.000000 -0.000000 0.001595 Ry/Bohr/e siesta: 12 -117978.1808 -117977.9655 -117978.0551 0.0320 -4.9621 Dipole moment in unit cell = -0.0000 0.0000 -5.9938 D Electric field for dipole correction = 0.000000 -0.000000 0.001657 Ry/Bohr/e siesta: 13 -117978.1786 -117978.0113 -117978.1006 0.0626 -4.9257 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: 14 -117978.1805 -117978.0280 -117978.1116 0.0314 -4.9178 Dipole moment in unit cell = -0.0000 0.0000 -6.0882 D Electric field for dipole correction = 0.000000 -0.000000 0.001683 Ry/Bohr/e siesta: 15 -117978.1823 -117978.0483 -117978.1280 0.0112 -4.9249 Dipole moment in unit cell = -0.0000 0.0000 -6.0113 D Electric field for dipole correction = 0.000000 -0.000000 0.001662 Ry/Bohr/e siesta: 16 -117978.1769 -117978.0736 -117978.1516 0.0303 -4.9328 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: 17 -117978.1773 -117978.0920 -117978.1737 0.0143 -4.9295 Dipole moment in unit cell = -0.0000 0.0000 -6.1473 D Electric field for dipole correction = 0.000000 -0.000000 0.001699 Ry/Bohr/e siesta: 18 -117978.1760 -117978.1033 -117978.1813 0.0079 -4.9250 Dipole moment in unit cell = -0.0000 0.0000 -6.1402 D Electric field for dipole correction = 0.000000 -0.000000 0.001697 Ry/Bohr/e siesta: 19 -117978.1746 -117978.1288 -117978.2073 0.0078 -4.9286 Dipole moment in unit cell = -0.0000 0.0000 -6.1276 D Electric field for dipole correction = 0.000000 -0.000000 0.001694 Ry/Bohr/e siesta: 20 -117978.1743 -117978.1338 -117978.2130 0.0076 -4.9298 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: 21 -117978.1739 -117978.1355 -117978.2151 0.0073 -4.9306 Dipole moment in unit cell = -0.0000 0.0000 -6.0909 D Electric field for dipole correction = 0.000000 -0.000000 0.001684 Ry/Bohr/e siesta: 22 -117978.1736 -117978.1512 -117978.2311 0.0044 -4.9332 Dipole moment in unit cell = -0.0000 0.0000 -6.1020 D Electric field for dipole correction = 0.000000 -0.000000 0.001687 Ry/Bohr/e siesta: 23 -117978.1738 -117978.1515 -117978.2316 0.0037 -4.9322 Dipole moment in unit cell = -0.0000 0.0000 -6.1073 D Electric field for dipole correction = 0.000000 -0.000000 0.001688 Ry/Bohr/e siesta: 24 -117978.1738 -117978.1569 -117978.2366 0.0031 -4.9313 Dipole moment in unit cell = -0.0000 0.0000 -6.1104 D Electric field for dipole correction = 0.000000 -0.000000 0.001689 Ry/Bohr/e siesta: 25 -117978.1738 -117978.1592 -117978.2387 0.0014 -4.9304 Dipole moment in unit cell = -0.0000 0.0000 -6.1011 D Electric field for dipole correction = 0.000000 -0.000000 0.001686 Ry/Bohr/e siesta: 26 -117978.1738 -117978.1650 -117978.2445 0.0011 -4.9317 Dipole moment in unit cell = -0.0000 0.0000 -6.1036 D Electric field for dipole correction = 0.000000 -0.000000 0.001687 Ry/Bohr/e siesta: 27 -117978.1738 -117978.1651 -117978.2448 0.0010 -4.9314 Dipole moment in unit cell = -0.0000 0.0000 -6.1013 D Electric field for dipole correction = 0.000000 -0.000000 0.001686 Ry/Bohr/e siesta: 28 -117978.1738 -117978.1694 -117978.2490 0.0006 -4.9317 Dipole moment in unit cell = -0.0000 0.0000 -6.1008 D Electric field for dipole correction = 0.000000 -0.000000 0.001686 Ry/Bohr/e siesta: 29 -117978.1738 -117978.1699 -117978.2495 0.0006 -4.9318 Dipole moment in unit cell = -0.0000 0.0000 -6.1003 D Electric field for dipole correction = 0.000000 -0.000000 0.001686 Ry/Bohr/e siesta: 30 -117978.1738 -117978.1720 -117978.2516 0.0004 -4.9319 Dipole moment in unit cell = -0.0000 0.0000 -6.1012 D Electric field for dipole correction = 0.000000 -0.000000 0.001686 Ry/Bohr/e siesta: E_KS(eV) = -117978.1727 siesta: Atomic forces (eV/Ang): 1 -0.344602 0.155039 0.655214 2 -0.234169 -0.230751 0.095605 3 -0.043249 0.092725 0.175611 4 0.360993 -0.147968 0.207575 5 0.010764 0.075350 0.081355 6 -0.287048 -0.140654 0.126380 7 0.068330 -0.196502 0.159048 8 -0.003224 0.037741 0.069410 9 -1.074295 -1.152690 -0.945427 10 0.220847 -0.243225 0.099418 11 0.055114 0.291191 0.114511 12 -0.172746 -0.662747 1.087847 13 0.081523 -0.027852 0.292952 14 0.016531 0.028191 0.019620 15 0.130196 0.192114 0.298204 16 -0.031218 0.037953 0.141571 17 -0.266720 -0.077300 0.325467 18 -0.013021 -0.134770 0.367736 19 0.009724 -0.043210 0.032716 20 0.061061 0.069490 0.282452 21 0.009955 -0.085488 -0.001446 22 -0.115379 -0.022611 -0.242076 23 -0.025849 0.087918 0.011816 24 -0.019780 0.082850 0.040817 25 -0.033695 0.046385 0.315294 26 -0.004564 0.011224 0.149716 27 -0.077354 -0.035979 0.302147 28 -0.001141 0.022251 0.233442 29 0.109456 -0.051999 0.101634 30 0.002496 -0.055618 0.420635 31 0.000387 -0.010055 0.143684 32 0.055330 -0.006708 0.267180 33 -0.001579 -0.003963 0.140096 34 -0.127690 0.326242 0.626037 35 0.003347 0.006162 0.162583 36 -0.057553 -0.013566 0.188195 37 0.007386 -0.044478 0.048493 38 0.055904 -0.010037 0.043028 39 -0.048863 -0.100749 -0.263946 40 0.035574 -0.057208 0.044932 41 0.020013 -0.011669 -0.113448 42 -0.069613 -0.017414 0.063068 43 -0.007364 0.049370 0.025833 44 0.017416 -0.052510 0.025768 45 0.004072 0.004749 -0.032625 46 0.050144 0.029073 -0.114750 47 0.004185 0.053885 0.020155 48 -0.018792 -0.013969 -0.028023 49 0.023311 -0.014296 0.018216 50 0.004416 -0.023850 -0.023218 51 0.004831 -0.022294 -0.385295 52 0.034631 -0.022462 0.015877 53 -0.029187 0.021093 -0.063799 54 -0.036644 -0.038213 0.023738 55 -0.003568 0.031476 -0.021311 56 -0.017717 -0.012504 -0.009385 57 0.004084 0.055724 -0.044156 58 -0.002645 0.003347 -0.286782 59 -0.007337 0.055214 -0.043050 60 0.021976 0.025382 -0.278936 61 -0.020605 -0.013555 0.052789 62 -0.019392 -0.027177 0.014144 63 0.019551 -0.006296 0.043148 64 0.026390 -0.015201 -0.022475 65 0.009994 -0.018583 0.041992 66 -0.001156 -0.002290 0.017237 67 0.016008 -0.032615 -0.118122 68 -0.000230 0.034444 -0.102803 69 -0.029380 -0.029643 -0.107652 70 -0.008480 0.030127 -0.067745 71 0.016370 -0.026914 -0.072625 72 0.011252 0.028814 -0.065679 73 0.003291 0.007585 -0.040741 74 0.000279 0.012010 -0.025158 75 -0.000319 0.007044 -0.035319 76 0.001237 0.011435 -0.019928 77 0.001194 0.007522 -0.037514 78 0.003342 0.009299 -0.022365 79 -0.000544 0.003860 0.006029 80 -0.000552 -0.009281 0.006214 81 0.002538 0.002601 -0.000299 82 0.002202 -0.007556 0.005354 83 0.000221 0.003367 0.003709 84 -0.000089 -0.009539 0.011581 85 -0.000327 0.034375 0.090333 86 -0.000049 0.036418 0.084559 87 -0.001260 0.039901 0.096953 88 -0.002133 0.036783 0.088018 89 -0.000317 0.032193 0.099199 90 -0.000615 0.035078 0.091944 91 0.000245 -0.019225 -0.097537 92 -0.000275 -0.015430 -0.104779 93 -0.000307 -0.020810 -0.100509 94 0.000547 -0.016960 -0.103960 95 -0.000659 -0.020984 -0.104189 96 -0.000825 -0.010675 -0.101560 97 0.000066 0.022254 0.154035 98 0.000611 0.020854 0.156597 99 0.000037 0.022820 0.154838 100 0.000590 0.021508 0.157019 101 0.000467 0.021537 0.154370 102 0.000425 0.020879 0.156550 103 0.002370 -0.016706 0.015052 104 0.002307 -0.018911 0.015542 105 -0.001401 -0.016430 0.012927 106 -0.000970 -0.018197 0.013015 107 -0.000588 -0.014953 0.014542 108 -0.000192 -0.017339 0.016876 109 0.000062 -0.170262 -0.168650 110 0.000507 -0.169275 -0.170344 111 0.000040 -0.169325 -0.168993 112 -0.000045 -0.168671 -0.170127 113 -0.001211 -0.168420 -0.169845 114 -0.001414 -0.169135 -0.170533 115 -0.000638 0.069308 -0.202584 116 -0.001414 0.070860 -0.202850 117 -0.000457 0.069094 -0.201259 118 -0.000753 0.068859 -0.203545 119 0.000780 0.066604 -0.203135 120 0.000277 0.070248 -0.202197 121 -0.000164 0.066976 -0.342258 122 -0.000278 0.066339 -0.339541 123 0.000078 0.067998 -0.336720 124 0.000395 0.067294 -0.336237 125 -0.000036 0.066379 -0.350051 126 0.000105 0.064928 -0.350734 127 -0.000035 -0.030081 -0.205091 128 0.000009 -0.030593 -0.207411 129 0.000050 -0.030883 -0.209997 130 -0.000020 -0.031010 -0.209583 131 0.000000 -0.028957 -0.196798 132 -0.000055 -0.028995 -0.195805 133 1.965354 1.772562 -1.310913 ---------------------------------------- Tot 0.299396 -0.403888 -1.234195 ---------------------------------------- Max 1.965354 Res 0.221110 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.965354 constrained Stress-tensor-Voigt (kbar): -22.51 -21.71 -14.35 -0.22 -0.81 -0.88 (Free)E + p*V (eV/cell) -117913.6515 Target enthalpy (eV/cell) -117978.2524 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 6.731 1.865 -0.034 1.683 1.799 1.667 -0.080 -0.118 -0.080 0.006 0.006 0.004 0.005 0.007 2 6.754 1.846 -0.027 1.648 1.916 1.635 -0.078 -0.140 -0.074 0.007 0.006 0.004 0.006 0.006 3 6.758 1.848 -0.029 1.644 1.914 1.644 -0.075 -0.140 -0.078 0.006 0.006 0.004 0.006 0.007 4 6.754 1.863 -0.034 1.661 1.865 1.657 -0.079 -0.134 -0.075 0.006 0.007 0.005 0.006 0.006 5 6.740 1.847 -0.026 1.628 1.914 1.637 -0.075 -0.139 -0.075 0.007 0.006 0.004 0.006 0.007 6 6.755 1.849 -0.029 1.631 1.896 1.667 -0.076 -0.137 -0.077 0.007 0.006 0.004 0.006 0.006 7 6.761 1.846 -0.028 1.632 1.915 1.662 -0.076 -0.142 -0.077 0.007 0.006 0.004 0.006 0.006 8 6.745 1.847 -0.026 1.627 1.912 1.645 -0.075 -0.138 -0.075 0.007 0.006 0.004 0.006 0.007 9 6.765 1.843 -0.029 1.766 1.670 1.767 -0.099 -0.085 -0.096 0.006 0.006 0.005 0.005 0.007 10 6.754 1.846 -0.027 1.658 1.914 1.628 -0.079 -0.141 -0.074 0.007 0.006 0.004 0.006 0.006 11 6.756 1.851 -0.029 1.662 1.900 1.632 -0.077 -0.138 -0.076 0.006 0.006 0.004 0.007 0.007 12 6.692 1.840 -0.022 1.729 1.640 1.723 -0.089 -0.070 -0.087 0.007 0.006 0.004 0.004 0.005 25 6.813 1.858 -0.043 1.759 1.769 1.750 -0.103 -0.111 -0.100 0.007 0.008 0.006 0.008 0.007 26 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 27 6.820 1.858 -0.044 1.772 1.758 1.757 -0.107 -0.109 -0.102 0.007 0.008 0.006 0.008 0.007 28 6.814 1.858 -0.043 1.752 1.778 1.751 -0.101 -0.113 -0.102 0.007 0.008 0.006 0.008 0.007 29 6.835 1.859 -0.047 1.781 1.763 1.766 -0.109 -0.108 -0.105 0.007 0.008 0.006 0.008 0.007 30 6.814 1.858 -0.043 1.758 1.758 1.764 -0.103 -0.109 -0.105 0.007 0.008 0.006 0.008 0.007 31 6.814 1.859 -0.043 1.756 1.772 1.750 -0.102 -0.113 -0.100 0.007 0.008 0.006 0.008 0.007 32 6.825 1.858 -0.045 1.765 1.766 1.763 -0.105 -0.110 -0.104 0.007 0.008 0.006 0.008 0.007 33 6.814 1.859 -0.043 1.758 1.772 1.748 -0.102 -0.113 -0.100 0.007 0.008 0.006 0.008 0.007 34 6.839 1.862 -0.049 1.780 1.749 1.782 -0.109 -0.104 -0.110 0.008 0.008 0.006 0.008 0.007 35 6.812 1.859 -0.043 1.754 1.769 1.752 -0.102 -0.112 -0.100 0.007 0.008 0.006 0.008 0.007 36 6.815 1.858 -0.043 1.753 1.778 1.750 -0.102 -0.113 -0.101 0.007 0.008 0.006 0.008 0.007 49 6.825 1.854 -0.042 1.767 1.760 1.767 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 50 6.823 1.854 -0.042 1.769 1.756 1.766 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 51 6.835 1.854 -0.043 1.774 1.766 1.770 -0.108 -0.105 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.824 1.854 -0.042 1.770 1.758 1.765 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 53 6.828 1.854 -0.042 1.769 1.762 1.768 -0.106 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.823 1.854 -0.042 1.770 1.757 1.765 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 55 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 56 6.827 1.855 -0.043 1.766 1.764 1.767 -0.105 -0.108 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.825 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 58 6.832 1.855 -0.043 1.769 1.766 1.770 -0.107 -0.108 -0.106 0.007 0.008 0.006 0.008 0.007 59 6.827 1.855 -0.043 1.766 1.765 1.767 -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 1.768 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 1.765 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 1.771 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 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.041 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 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.155 0.333 0.243 1.960 1.976 1.966 1.978 1.955 0.010 0.008 0.010 0.008 0.010 0.233 0.235 0.230 14 11.120 0.298 0.262 1.952 1.974 1.960 1.974 1.946 0.011 0.010 0.011 0.010 0.011 0.232 0.236 0.234 15 11.166 0.365 0.230 1.966 1.976 1.969 1.980 1.963 0.008 0.008 0.009 0.006 0.008 0.233 0.234 0.210 16 11.135 0.307 0.259 1.951 1.975 1.964 1.974 1.951 0.010 0.009 0.011 0.009 0.011 0.231 0.236 0.236 17 11.165 0.318 0.267 1.971 1.970 1.967 1.979 1.967 0.007 0.009 0.008 0.006 0.007 0.237 0.236 0.215 18 11.175 0.371 0.226 1.960 1.982 1.969 1.976 1.967 0.008 0.006 0.009 0.008 0.009 0.206 0.233 0.246 19 11.132 0.307 0.258 1.951 1.975 1.963 1.973 1.952 0.011 0.009 0.011 0.009 0.011 0.235 0.236 0.232 20 11.167 0.328 0.255 1.966 1.976 1.969 1.973 1.967 0.007 0.007 0.009 0.008 0.008 0.231 0.235 0.227 21 11.126 0.303 0.258 1.948 1.975 1.962 1.974 1.955 0.010 0.009 0.011 0.009 0.011 0.233 0.236 0.232 22 11.176 0.302 0.303 1.976 1.976 1.961 1.971 1.976 0.005 0.007 0.007 0.008 0.006 0.210 0.227 0.242 23 11.126 0.306 0.258 1.952 1.974 1.962 1.974 1.948 0.011 0.009 0.011 0.010 0.011 0.233 0.235 0.232 24 11.138 0.308 0.256 1.958 1.974 1.965 1.976 1.949 0.010 0.009 0.010 0.008 0.010 0.232 0.237 0.236 37 11.165 0.330 0.240 1.974 1.979 1.972 1.979 1.971 0.006 0.005 0.007 0.005 0.006 0.231 0.227 0.232 38 11.160 0.323 0.244 1.971 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 11.135 0.277 0.267 1.974 1.979 1.971 1.979 1.972 0.006 0.005 0.006 0.005 0.006 0.227 0.229 0.233 40 11.165 0.331 0.240 1.972 1.979 1.972 1.979 1.972 0.006 0.005 0.007 0.005 0.007 0.233 0.227 0.230 41 11.160 0.313 0.250 1.974 1.980 1.972 1.979 1.972 0.006 0.005 0.006 0.005 0.006 0.230 0.229 0.232 42 11.163 0.329 0.241 1.972 1.979 1.972 1.979 1.972 0.006 0.005 0.007 0.005 0.007 0.233 0.226 0.230 43 11.161 0.325 0.243 1.973 1.978 1.971 1.978 1.973 0.006 0.005 0.007 0.006 0.006 0.231 0.225 0.234 44 11.161 0.320 0.246 1.974 1.979 1.972 1.979 1.972 0.006 0.005 0.007 0.005 0.006 0.232 0.226 0.232 45 11.158 0.316 0.249 1.973 1.979 1.972 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.228 0.226 0.235 46 11.148 0.288 0.263 1.974 1.979 1.971 1.979 1.974 0.006 0.005 0.006 0.005 0.006 0.232 0.231 0.230 47 11.162 0.325 0.243 1.973 1.979 1.971 1.978 1.973 0.006 0.005 0.007 0.006 0.006 0.229 0.225 0.235 48 11.154 0.292 0.264 1.973 1.979 1.970 1.979 1.973 0.006 0.005 0.006 0.005 0.006 0.233 0.232 0.230 61 11.166 0.322 0.243 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.233 62 11.167 0.320 0.244 1.976 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 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 0.245 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 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 0.232 66 11.159 0.314 0.247 1.976 1.979 1.974 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.226 0.232 67 11.170 0.335 0.235 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.228 0.230 68 11.172 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 0.231 69 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 70 11.171 0.338 0.234 1.975 1.979 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.228 0.231 71 11.170 0.338 0.233 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.228 0.230 72 11.171 0.338 0.233 1.976 1.979 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.228 0.230 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 87 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.169 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 93 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.159 0.958 0.020 0.222 0.252 0.209 0.066 0.058 0.051 0.074 0.054 0.072 0.046 0.077 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1260 MB siesta: ============================== Begin CG move = 10 ============================== outcoor: Atomic coordinates (fractional): 0.47858018 0.42345979 0.37655629 1 1 O 0.48521806 0.91985235 0.37330623 1 2 O 0.98539518 0.16861012 0.37414314 1 3 O 0.98085865 0.67215618 0.37591633 1 4 O 0.65065164 0.17082269 0.37376799 1 5 O 0.65350471 0.67305831 0.37439635 1 6 O 0.81601417 0.42323459 0.37393326 1 7 O 0.81721794 0.92135411 0.37312908 1 8 O 0.16212065 0.43206877 0.38177243 1 9 O 0.14998182 0.91958173 0.37354424 1 10 O 0.31723914 0.16463452 0.37468849 1 11 O 0.30662101 0.64676574 0.38130370 1 12 O 0.64856387 0.33830073 0.36476353 2 13 Zn 0.65177161 0.83783095 0.36422903 2 14 Zn 0.97752879 0.33304005 0.36417444 2 15 Zn 0.98334302 0.83775616 0.36452231 2 16 Zn 0.32682805 0.32962425 0.36196371 2 17 Zn 0.31763466 0.83520849 0.36468831 2 18 Zn 0.48543223 0.08696424 0.36400285 2 19 Zn 0.49029435 0.58794507 0.36277241 2 20 Zn 0.15042132 0.08663208 0.36392935 2 21 Zn 0.14027374 0.60572462 0.35912992 2 22 Zn 0.81739745 0.08756895 0.36406184 2 23 Zn 0.81741162 0.58791534 0.36399026 2 24 Zn 0.64987307 0.32955421 0.32165574 1 25 O 0.65075651 0.82826487 0.32130677 1 26 O 0.98690553 0.33077102 0.32205970 1 27 O 0.98538409 0.82768256 0.32143232 1 28 O 0.31622726 0.33024229 0.32095644 1 29 O 0.31699881 0.82586882 0.32215345 1 30 O 0.48389071 0.08119411 0.32079981 1 31 O 0.48300850 0.58073800 0.32084624 1 32 O 0.15132653 0.08123327 0.32086536 1 33 O 0.15280543 0.57804818 0.31678302 1 34 O 0.81782686 0.08117111 0.32087184 1 35 O 0.81849834 0.58047081 0.32091789 1 36 O 0.81770998 0.41266920 0.30901987 2 37 Zn 0.81753197 0.91267927 0.30908614 2 38 Zn 0.15060734 0.40981131 0.30775469 2 39 Zn 0.15096960 0.91321721 0.30905778 2 40 Zn 0.48475278 0.41274893 0.30861096 2 41 Zn 0.48458213 0.91279636 0.30910479 2 42 Zn 0.65103437 0.16281913 0.30760426 2 43 Zn 0.65190932 0.66345497 0.30744675 2 44 Zn 0.31760875 0.16207226 0.30739940 2 45 Zn 0.32077873 0.66429657 0.30661666 2 46 Zn 0.98446836 0.16291022 0.30774018 2 47 Zn 0.98049237 0.66453750 0.30681488 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 0.25934430 0.52102198 0.40181323 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 New_DM. Step: 11 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = -0.0000 0.0000 -9.4756 D Electric field for dipole correction = 0.000000 -0.000000 0.002619 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117979.2646 -117978.2068 -117978.2865 0.4492 -4.8735 Dipole moment in unit cell = 0.0000 -0.0000 22.5276 D Electric field for dipole correction = -0.000000 0.000000 -0.006227 Ry/Bohr/e siesta: 2 -118066.8981 -117973.0948 -117973.1615 2.7449 -1.6459 Dipole moment in unit cell = -0.0000 0.0000 -8.7439 D Electric field for dipole correction = 0.000000 -0.000000 0.002417 Ry/Bohr/e siesta: 3 -117978.9973 -117978.2160 -117978.3456 0.4177 -4.9405 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: 4 -117978.6732 -117978.2086 -117978.2761 0.3319 -5.0012 Dipole moment in unit cell = -0.0000 0.0000 -7.0775 D Electric field for dipole correction = 0.000000 -0.000000 0.001956 Ry/Bohr/e siesta: 5 -117978.6605 -117978.2107 -117978.2845 0.3257 -4.9985 Dipole moment in unit cell = -0.0000 0.0000 -6.4734 D Electric field for dipole correction = 0.000000 -0.000000 0.001789 Ry/Bohr/e siesta: 6 -117978.5412 -117978.2237 -117978.2976 0.2241 -4.9590 Dipole moment in unit cell = -0.0000 0.0000 -6.4307 D Electric field for dipole correction = 0.000000 -0.000000 0.001777 Ry/Bohr/e siesta: 7 -117978.5217 -117978.2282 -117978.3059 0.1989 -4.9428 Dipole moment in unit cell = -0.0000 0.0000 -6.1246 D Electric field for dipole correction = 0.000000 -0.000000 0.001693 Ry/Bohr/e siesta: 8 -117978.4852 -117978.2398 -117978.3159 0.0652 -4.8684 Dipole moment in unit cell = -0.0000 0.0000 -6.2464 D Electric field for dipole correction = 0.000000 -0.000000 0.001727 Ry/Bohr/e siesta: 9 -117978.4857 -117978.2438 -117978.3180 0.0816 -4.8842 Dipole moment in unit cell = -0.0000 0.0000 -5.9208 D Electric field for dipole correction = 0.000000 -0.000000 0.001637 Ry/Bohr/e siesta: 10 -117978.4764 -117978.2831 -117978.3556 0.0667 -4.9263 Dipole moment in unit cell = -0.0000 0.0000 -5.7795 D Electric field for dipole correction = 0.000000 -0.000000 0.001597 Ry/Bohr/e siesta: 11 -117978.4800 -117978.3370 -117978.4140 0.0494 -4.9491 Dipole moment in unit cell = -0.0000 0.0000 -5.7959 D Electric field for dipole correction = 0.000000 -0.000000 0.001602 Ry/Bohr/e siesta: 12 -117978.4784 -117978.3405 -117978.4188 0.0268 -4.9310 Dipole moment in unit cell = -0.0000 0.0000 -5.8549 D Electric field for dipole correction = 0.000000 -0.000000 0.001618 Ry/Bohr/e siesta: 13 -117978.4814 -117978.3862 -117978.4622 0.0143 -4.9226 Dipole moment in unit cell = -0.0000 0.0000 -5.9537 D Electric field for dipole correction = 0.000000 -0.000000 0.001646 Ry/Bohr/e siesta: 14 -117978.4801 -117978.4009 -117978.4746 0.0213 -4.9235 Dipole moment in unit cell = -0.0000 0.0000 -6.0228 D Electric field for dipole correction = 0.000000 -0.000000 0.001665 Ry/Bohr/e siesta: 15 -117978.4758 -117978.4203 -117978.4937 0.0118 -4.9093 Dipole moment in unit cell = -0.0000 0.0000 -6.0627 D Electric field for dipole correction = 0.000000 -0.000000 0.001676 Ry/Bohr/e siesta: 16 -117978.4748 -117978.4278 -117978.5009 0.0132 -4.9053 Dipole moment in unit cell = -0.0000 0.0000 -6.0768 D Electric field for dipole correction = 0.000000 -0.000000 0.001680 Ry/Bohr/e siesta: 17 -117978.4743 -117978.4323 -117978.5054 0.0177 -4.9067 Dipole moment in unit cell = -0.0000 0.0000 -6.0588 D Electric field for dipole correction = 0.000000 -0.000000 0.001675 Ry/Bohr/e siesta: 18 -117978.4729 -117978.4451 -117978.5183 0.0054 -4.9021 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: 19 -117978.4728 -117978.4460 -117978.5198 0.0046 -4.9021 Dipole moment in unit cell = -0.0000 0.0000 -6.0126 D Electric field for dipole correction = 0.000000 -0.000000 0.001662 Ry/Bohr/e siesta: 20 -117978.4723 -117978.4534 -117978.5272 0.0051 -4.9092 Dipole moment in unit cell = -0.0000 0.0000 -5.9921 D Electric field for dipole correction = 0.000000 -0.000000 0.001656 Ry/Bohr/e siesta: 21 -117978.4721 -117978.4554 -117978.5295 0.0041 -4.9110 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: 22 -117978.4721 -117978.4559 -117978.5304 0.0048 -4.9109 Dipole moment in unit cell = -0.0000 0.0000 -5.9878 D Electric field for dipole correction = 0.000000 -0.000000 0.001655 Ry/Bohr/e siesta: 23 -117978.4721 -117978.4622 -117978.5366 0.0017 -4.9097 Dipole moment in unit cell = -0.0000 0.0000 -5.9913 D Electric field for dipole correction = 0.000000 -0.000000 0.001656 Ry/Bohr/e siesta: 24 -117978.4722 -117978.4623 -117978.5367 0.0014 -4.9096 Dipole moment in unit cell = -0.0000 0.0000 -5.9938 D Electric field for dipole correction = 0.000000 -0.000000 0.001657 Ry/Bohr/e siesta: 25 -117978.4720 -117978.4623 -117978.5366 0.0016 -4.9094 Dipole moment in unit cell = -0.0000 0.0000 -5.9849 D Electric field for dipole correction = 0.000000 -0.000000 0.001654 Ry/Bohr/e siesta: 26 -117978.4721 -117978.4636 -117978.5380 0.0011 -4.9100 Dipole moment in unit cell = -0.0000 0.0000 -5.9873 D Electric field for dipole correction = 0.000000 -0.000000 0.001655 Ry/Bohr/e siesta: 27 -117978.4721 -117978.4653 -117978.5396 0.0009 -4.9095 Dipole moment in unit cell = -0.0000 0.0000 -5.9880 D Electric field for dipole correction = 0.000000 -0.000000 0.001655 Ry/Bohr/e siesta: 28 -117978.4722 -117978.4659 -117978.5401 0.0008 -4.9096 Dipole moment in unit cell = -0.0000 0.0000 -5.9903 D Electric field for dipole correction = 0.000000 -0.000000 0.001656 Ry/Bohr/e siesta: 29 -117978.4721 -117978.4670 -117978.5413 0.0006 -4.9094 Dipole moment in unit cell = -0.0000 0.0000 -5.9903 D Electric field for dipole correction = 0.000000 -0.000000 0.001656 Ry/Bohr/e siesta: 30 -117978.4721 -117978.4672 -117978.5415 0.0005 -4.9093 Dipole moment in unit cell = -0.0000 0.0000 -5.9863 D Electric field for dipole correction = 0.000000 -0.000000 0.001655 Ry/Bohr/e siesta: 31 -117978.4720 -117978.4690 -117978.5432 0.0004 -4.9098 Dipole moment in unit cell = -0.0000 0.0000 -5.9857 D Electric field for dipole correction = 0.000000 -0.000000 0.001654 Ry/Bohr/e siesta: E_KS(eV) = -117978.4696 siesta: Atomic forces (eV/Ang): 1 -0.714697 0.404453 0.651623 2 -0.372883 -0.348903 0.084683 3 -0.064492 0.163417 0.084249 4 0.377233 -0.200141 0.128019 5 0.013902 0.067727 0.051566 6 -0.536350 -0.329358 -0.000612 7 0.155759 -0.365627 0.065120 8 0.018755 0.033516 0.085139 9 -0.944103 -1.049472 -0.745525 10 0.377805 -0.350079 0.073895 11 0.068793 0.638176 -0.067589 12 0.526271 0.411924 0.586099 13 0.356650 -0.115868 0.364032 14 -0.011735 -0.005897 0.048927 15 -0.093414 0.208326 0.361171 16 -0.047660 0.050403 0.167599 17 -0.249502 -0.718397 0.338880 18 0.015916 0.564135 0.421922 19 -0.102526 -0.028837 0.063542 20 0.559211 0.113151 0.184950 21 0.085857 -0.088346 0.052724 22 -0.845809 -0.191896 -1.577888 23 0.007700 0.155746 0.044565 24 -0.057783 0.184088 0.060991 25 -0.030345 0.069645 0.256916 26 0.005029 0.053020 0.108543 27 -0.108821 -0.080573 0.217589 28 -0.054386 0.096361 0.184848 29 0.146773 -0.090352 0.203501 30 0.038551 -0.015853 0.372997 31 0.029641 -0.019599 0.108561 32 0.093817 0.053106 0.381048 33 -0.014483 0.000981 0.106864 34 -0.211267 0.613974 1.659325 35 -0.002226 -0.002569 0.116263 36 -0.109328 0.042374 0.169772 37 -0.009840 -0.115365 0.140274 38 0.101923 0.004206 0.108351 39 -0.046601 -0.036468 -0.099569 40 0.036056 -0.122411 0.134731 41 0.024577 -0.079390 -0.025198 42 -0.125396 -0.029881 0.146167 43 -0.011078 0.032310 0.107050 44 -0.021571 -0.167497 0.139528 45 0.023778 0.042198 0.093538 46 -0.062553 -0.070182 0.079129 47 -0.022044 0.045649 0.097881 48 0.110668 -0.132754 0.308985 49 0.020768 -0.018468 0.029060 50 0.004776 -0.027956 -0.010985 51 -0.000986 -0.073696 -0.618074 52 0.043736 -0.024271 0.031546 53 -0.021738 0.026671 -0.115777 54 -0.046021 -0.045118 0.050678 55 -0.004428 0.038800 -0.011871 56 -0.020304 -0.014879 -0.009511 57 0.006180 0.063211 -0.032394 58 -0.040297 0.033183 -0.491068 59 -0.008271 0.056954 -0.068460 60 0.065076 0.063361 -0.481911 61 -0.022273 -0.016426 0.037657 62 -0.017553 -0.029656 -0.019409 63 0.023024 -0.006387 0.024744 64 0.023117 -0.012258 -0.056189 65 0.008146 -0.019465 0.020269 66 0.000617 -0.007152 0.052248 67 0.006662 -0.029987 -0.143550 68 -0.001156 0.031610 -0.135165 69 -0.023705 -0.026301 -0.139252 70 -0.011003 0.031564 -0.092699 71 0.020274 -0.031573 -0.098195 72 0.014598 0.035104 -0.087910 73 0.003386 0.007527 -0.031394 74 -0.001177 0.010742 -0.015055 75 -0.000429 0.006552 -0.024675 76 0.002769 0.009635 -0.010464 77 0.001361 0.007275 -0.027028 78 0.003327 0.009631 -0.011672 79 0.002143 0.003841 0.014554 80 -0.000774 -0.007806 0.013366 81 0.000328 0.002803 0.006330 82 0.002927 -0.006632 0.013275 83 -0.000106 0.004213 0.014347 84 -0.000656 -0.009964 0.021711 85 -0.000493 0.035076 0.084900 86 0.000071 0.037366 0.079379 87 -0.001702 0.040315 0.091202 88 -0.002058 0.038012 0.083669 89 0.000209 0.032126 0.093847 90 -0.000852 0.035518 0.085858 91 -0.000383 -0.019960 -0.101336 92 -0.000129 -0.016082 -0.109583 93 0.000590 -0.021452 -0.105857 94 0.001158 -0.016955 -0.108350 95 -0.001014 -0.020963 -0.109772 96 -0.001570 -0.011171 -0.106536 97 0.000068 0.022306 0.155987 98 0.000638 0.020607 0.158475 99 0.000151 0.022796 0.156384 100 0.000549 0.021259 0.158945 101 0.000320 0.021658 0.156225 102 0.000418 0.020823 0.158524 103 0.002252 -0.016876 0.016680 104 0.002175 -0.019336 0.017079 105 -0.001398 -0.016629 0.014631 106 -0.000864 -0.018439 0.014571 107 -0.000466 -0.015114 0.016432 108 -0.000159 -0.017584 0.018147 109 0.000122 -0.170075 -0.169358 110 0.000543 -0.169025 -0.171060 111 -0.000107 -0.169152 -0.169637 112 -0.000047 -0.168320 -0.170926 113 -0.001082 -0.168163 -0.170431 114 -0.001416 -0.168906 -0.171346 115 -0.000728 0.068900 -0.202990 116 -0.001365 0.070926 -0.203270 117 -0.000378 0.068763 -0.201849 118 -0.000699 0.068850 -0.204057 119 0.000818 0.066284 -0.203694 120 0.000202 0.070277 -0.202577 121 -0.000178 0.067038 -0.342068 122 -0.000283 0.066296 -0.339309 123 0.000044 0.068063 -0.336562 124 0.000393 0.067262 -0.336045 125 0.000025 0.066496 -0.349887 126 0.000108 0.064862 -0.350527 127 -0.000036 -0.030063 -0.205242 128 0.000001 -0.030591 -0.207565 129 0.000036 -0.030858 -0.210148 130 -0.000014 -0.031004 -0.209735 131 0.000012 -0.028926 -0.196949 132 -0.000059 -0.028995 -0.195954 133 1.878653 0.337480 -0.457365 ---------------------------------------- Tot 0.208177 -0.577429 -0.816799 ---------------------------------------- Max 1.878653 Res 0.237707 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.878653 constrained Stress-tensor-Voigt (kbar): -21.87 -21.65 -14.25 -0.43 -0.25 -0.94 (Free)E + p*V (eV/cell) -117914.8268 Target enthalpy (eV/cell) -117978.5439 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 6.729 1.865 -0.034 1.688 1.795 1.661 -0.080 -0.115 -0.078 0.006 0.006 0.004 0.005 0.007 2 6.751 1.847 -0.027 1.647 1.915 1.633 -0.078 -0.140 -0.074 0.006 0.006 0.004 0.006 0.006 3 6.753 1.849 -0.029 1.644 1.911 1.640 -0.075 -0.140 -0.077 0.006 0.006 0.004 0.006 0.007 4 6.754 1.864 -0.034 1.662 1.867 1.652 -0.080 -0.134 -0.074 0.006 0.007 0.005 0.006 0.006 5 6.739 1.848 -0.026 1.632 1.910 1.635 -0.075 -0.138 -0.075 0.006 0.006 0.004 0.006 0.007 6 6.750 1.850 -0.028 1.630 1.893 1.666 -0.076 -0.137 -0.077 0.007 0.006 0.004 0.006 0.006 7 6.756 1.847 -0.028 1.630 1.910 1.661 -0.075 -0.141 -0.078 0.007 0.006 0.004 0.006 0.006 8 6.745 1.847 -0.026 1.628 1.908 1.647 -0.075 -0.138 -0.075 0.007 0.006 0.004 0.006 0.007 9 6.754 1.836 -0.026 1.760 1.661 1.764 -0.097 -0.079 -0.096 0.006 0.006 0.004 0.006 0.008 10 6.751 1.846 -0.027 1.655 1.914 1.627 -0.079 -0.141 -0.074 0.006 0.006 0.004 0.006 0.006 11 6.744 1.854 -0.029 1.664 1.891 1.623 -0.077 -0.137 -0.074 0.006 0.006 0.004 0.006 0.006 12 6.759 1.842 -0.033 1.788 1.669 1.743 -0.109 -0.077 -0.094 0.008 0.008 0.005 0.004 0.006 25 6.810 1.858 -0.042 1.759 1.764 1.750 -0.103 -0.110 -0.100 0.007 0.008 0.006 0.008 0.007 26 6.812 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 27 6.818 1.858 -0.044 1.774 1.753 1.758 -0.107 -0.107 -0.102 0.007 0.008 0.006 0.008 0.007 28 6.812 1.858 -0.043 1.752 1.775 1.750 -0.101 -0.112 -0.102 0.007 0.008 0.006 0.008 0.007 29 6.834 1.859 -0.046 1.783 1.758 1.766 -0.109 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 30 6.809 1.858 -0.042 1.758 1.748 1.766 -0.102 -0.106 -0.105 0.007 0.007 0.006 0.008 0.007 31 6.812 1.859 -0.043 1.757 1.769 1.750 -0.102 -0.112 -0.100 0.007 0.008 0.006 0.008 0.007 32 6.822 1.858 -0.044 1.766 1.758 1.767 -0.105 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 33 6.814 1.859 -0.043 1.758 1.770 1.749 -0.102 -0.112 -0.100 0.007 0.008 0.006 0.008 0.007 34 6.817 1.861 -0.044 1.767 1.740 1.771 -0.103 -0.105 -0.105 0.007 0.008 0.006 0.008 0.007 35 6.811 1.859 -0.043 1.755 1.766 1.752 -0.102 -0.111 -0.100 0.007 0.008 0.006 0.008 0.007 36 6.814 1.858 -0.043 1.751 1.775 1.753 -0.102 -0.112 -0.101 0.007 0.008 0.006 0.008 0.007 49 6.825 1.854 -0.042 1.768 1.759 1.767 -0.105 -0.105 -0.106 0.007 0.008 0.006 0.008 0.006 50 6.823 1.854 -0.042 1.770 1.756 1.766 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 51 6.839 1.854 -0.044 1.776 1.767 1.771 -0.109 -0.105 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.824 1.854 -0.042 1.770 1.758 1.765 -0.106 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 53 6.830 1.854 -0.043 1.770 1.762 1.770 -0.106 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 54 6.824 1.854 -0.042 1.770 1.757 1.765 -0.106 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 55 6.826 1.855 -0.043 1.766 1.763 1.767 -0.105 -0.108 -0.105 0.007 0.008 0.006 0.008 0.007 56 6.828 1.855 -0.043 1.767 1.763 1.768 -0.106 -0.108 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.826 1.855 -0.043 1.766 1.761 1.768 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 58 6.836 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 6.829 1.855 -0.043 1.767 1.765 1.767 -0.106 -0.108 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.839 1.855 -0.044 1.771 1.769 1.774 -0.108 -0.107 -0.108 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.763 1.768 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 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 1.771 1.764 1.768 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.766 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.155 0.335 0.241 1.961 1.976 1.966 1.978 1.956 0.009 0.008 0.010 0.008 0.009 0.233 0.235 0.228 14 11.123 0.299 0.262 1.953 1.974 1.960 1.974 1.946 0.011 0.009 0.011 0.010 0.011 0.232 0.237 0.234 15 11.167 0.368 0.227 1.967 1.976 1.969 1.980 1.963 0.008 0.008 0.009 0.007 0.008 0.233 0.233 0.209 16 11.138 0.308 0.259 1.952 1.975 1.965 1.974 1.952 0.010 0.008 0.010 0.009 0.010 0.231 0.237 0.237 17 11.174 0.332 0.260 1.973 1.971 1.968 1.979 1.969 0.007 0.008 0.008 0.006 0.006 0.237 0.235 0.214 18 11.183 0.380 0.223 1.961 1.982 1.970 1.977 1.970 0.007 0.006 0.009 0.008 0.008 0.198 0.233 0.250 19 11.135 0.309 0.256 1.950 1.975 1.963 1.973 1.953 0.011 0.009 0.011 0.009 0.011 0.235 0.236 0.233 20 11.174 0.337 0.253 1.969 1.977 1.970 1.974 1.970 0.006 0.007 0.008 0.008 0.007 0.231 0.236 0.220 21 11.128 0.305 0.256 1.948 1.975 1.962 1.973 1.956 0.010 0.009 0.011 0.009 0.011 0.234 0.236 0.232 22 11.192 0.319 0.301 1.975 1.976 1.965 1.972 1.975 0.005 0.006 0.008 0.008 0.006 0.207 0.232 0.236 23 11.127 0.307 0.258 1.952 1.973 1.962 1.974 1.950 0.011 0.009 0.011 0.010 0.011 0.233 0.235 0.232 24 11.141 0.311 0.254 1.961 1.973 1.965 1.976 1.950 0.010 0.009 0.010 0.008 0.010 0.232 0.237 0.236 37 11.168 0.334 0.238 1.975 1.979 1.972 1.979 1.972 0.006 0.005 0.007 0.005 0.006 0.231 0.226 0.232 38 11.165 0.329 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 0.232 39 11.135 0.275 0.268 1.974 1.979 1.970 1.979 1.971 0.006 0.005 0.006 0.005 0.006 0.230 0.230 0.232 40 11.168 0.337 0.237 1.972 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 11.161 0.314 0.249 1.974 1.980 1.972 1.979 1.973 0.006 0.005 0.006 0.005 0.006 0.230 0.229 0.233 42 11.167 0.335 0.237 1.972 1.979 1.972 1.979 1.973 0.006 0.005 0.007 0.005 0.006 0.233 0.226 0.230 43 11.165 0.330 0.240 1.974 1.979 1.971 1.978 1.973 0.006 0.005 0.007 0.006 0.006 0.231 0.225 0.234 44 11.165 0.324 0.244 1.974 1.979 1.972 1.979 1.972 0.006 0.005 0.007 0.005 0.006 0.232 0.226 0.232 45 11.160 0.318 0.247 1.973 1.979 1.972 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.228 0.226 0.235 46 11.151 0.288 0.264 1.973 1.979 1.971 1.979 1.974 0.006 0.005 0.006 0.005 0.006 0.232 0.232 0.232 47 11.166 0.330 0.240 1.973 1.979 1.971 1.978 1.974 0.006 0.005 0.007 0.006 0.006 0.229 0.225 0.235 48 11.155 0.294 0.263 1.973 1.979 1.970 1.979 1.973 0.006 0.005 0.006 0.005 0.006 0.233 0.232 0.232 61 11.166 0.322 0.242 1.976 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.232 62 11.167 0.320 0.244 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.232 63 11.165 0.321 0.243 1.975 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.232 64 11.166 0.318 0.245 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.229 0.232 65 11.166 0.322 0.243 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 11.155 0.311 0.247 1.976 1.979 1.974 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.224 0.231 67 11.169 0.334 0.236 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 11.173 0.338 0.234 1.976 1.980 1.973 1.979 1.976 0.006 0.005 0.007 0.005 0.006 0.231 0.229 0.231 69 11.172 0.337 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 70 11.171 0.337 0.234 1.976 1.979 1.973 1.979 1.976 0.006 0.005 0.007 0.005 0.006 0.231 0.228 0.231 71 11.171 0.337 0.233 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.228 0.229 72 11.171 0.338 0.233 1.976 1.980 1.973 1.979 1.976 0.006 0.005 0.007 0.005 0.006 0.230 0.228 0.230 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.245 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 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.169 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 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 0.006 0.228 0.228 0.228 93 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 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 0.201 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 2.069 0.799 0.026 0.220 0.232 0.222 0.073 0.065 0.063 0.090 0.058 0.078 0.052 0.092 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1262 MB siesta: ============================== Begin CG move = 11 ============================== outcoor: Atomic coordinates (fractional): 0.47817931 0.42357717 0.37743766 1 1 O 0.48513398 0.91948134 0.37358288 1 2 O 0.98549704 0.16827242 0.37453621 1 3 O 0.98079316 0.67252385 0.37655303 1 4 O 0.65057132 0.17110097 0.37401768 1 5 O 0.65389394 0.67365677 0.37482316 1 6 O 0.81549172 0.42370282 0.37434709 1 7 O 0.81711194 0.92154700 0.37334682 1 8 O 0.16074171 0.43109373 0.38241093 1 9 O 0.14995709 0.91908998 0.37384554 1 10 O 0.31729606 0.16321471 0.37520958 1 11 O 0.30403975 0.64212883 0.38285409 1 12 O 0.64722185 0.33869107 0.36502285 2 13 Zn 0.65197258 0.83805100 0.36427865 2 14 Zn 0.97886334 0.33331503 0.36443071 2 15 Zn 0.98312310 0.83781004 0.36468284 2 16 Zn 0.32647621 0.33086446 0.36199987 2 17 Zn 0.31755963 0.83237891 0.36502478 2 18 Zn 0.48594386 0.08671877 0.36404790 2 19 Zn 0.48891677 0.58794830 0.36291079 2 20 Zn 0.15013858 0.08635051 0.36393466 2 21 Zn 0.14123499 0.60726287 0.36011889 2 22 Zn 0.81720119 0.08753256 0.36409706 2 23 Zn 0.81765685 0.58776709 0.36405587 2 24 Zn 0.64960654 0.32968103 0.32195142 1 25 O 0.65066036 0.82807812 0.32145139 1 26 O 0.98706600 0.33098790 0.32239559 1 27 O 0.98571855 0.82728886 0.32164046 1 28 O 0.31627950 0.33036722 0.32092295 1 29 O 0.31677101 0.82515895 0.32255833 1 30 O 0.48371762 0.08119134 0.32092551 1 31 O 0.48280685 0.58047468 0.32095875 1 32 O 0.15138262 0.08122097 0.32098710 1 33 O 0.15316331 0.57740640 0.31545003 1 34 O 0.81789520 0.08123647 0.32101888 1 35 O 0.81865330 0.58020334 0.32106740 1 36 O 0.81778384 0.41276359 0.30896623 2 37 Zn 0.81748324 0.91259656 0.30905657 2 38 Zn 0.15036755 0.40874027 0.30737947 2 39 Zn 0.15097383 0.91331864 0.30901141 2 40 Zn 0.48484668 0.41286440 0.30841476 2 41 Zn 0.48464028 0.91276196 0.30908022 2 42 Zn 0.65102845 0.16296041 0.30756265 2 43 Zn 0.65224466 0.66382685 0.30736330 2 44 Zn 0.31753193 0.16189630 0.30727166 2 45 Zn 0.32190211 0.66494427 0.30626034 2 46 Zn 0.98457316 0.16306595 0.30769180 2 47 Zn 0.97919269 0.66512937 0.30643073 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 0.26561899 0.52592036 0.39974245 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 -8.9786 D Electric field for dipole correction = 0.000000 -0.000000 0.002482 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117978.5491 -117977.7083 -117977.7827 0.3290 -4.9013 Dipole moment in unit cell = 0.0000 -0.0000 17.2163 D Electric field for dipole correction = -0.000000 0.000000 -0.004759 Ry/Bohr/e siesta: 2 -118035.0930 -117973.7287 -117973.7999 1.6438 -2.2475 Dipole moment in unit cell = -0.0000 0.0000 -8.1004 D Electric field for dipole correction = 0.000000 -0.000000 0.002239 Ry/Bohr/e siesta: 3 -117978.2701 -117977.7218 -117977.8516 0.3008 -4.9881 Dipole moment in unit cell = -0.0000 0.0000 -7.1533 D Electric field for dipole correction = 0.000000 -0.000000 0.001977 Ry/Bohr/e siesta: 4 -117978.1312 -117977.7225 -117977.7934 0.2645 -5.0252 Dipole moment in unit cell = -0.0000 0.0000 -7.1114 D Electric field for dipole correction = 0.000000 -0.000000 0.001966 Ry/Bohr/e siesta: 5 -117978.1188 -117977.7244 -117977.7990 0.2597 -5.0237 Dipole moment in unit cell = -0.0000 0.0000 -6.6359 D Electric field for dipole correction = 0.000000 -0.000000 0.001834 Ry/Bohr/e siesta: 6 -117978.0256 -117977.7372 -117977.8120 0.2034 -4.9958 Dipole moment in unit cell = -0.0000 0.0000 -6.5571 D Electric field for dipole correction = 0.000000 -0.000000 0.001812 Ry/Bohr/e siesta: 7 -117977.9949 -117977.7424 -117977.8212 0.1763 -4.9695 Dipole moment in unit cell = -0.0000 0.0000 -6.0487 D Electric field for dipole correction = 0.000000 -0.000000 0.001672 Ry/Bohr/e siesta: 8 -117977.9507 -117977.7382 -117977.8157 0.0950 -4.8550 Dipole moment in unit cell = -0.0000 0.0000 -6.1652 D Electric field for dipole correction = 0.000000 -0.000000 0.001704 Ry/Bohr/e siesta: 9 -117977.9479 -117977.7443 -117977.8185 0.0946 -4.8528 Dipole moment in unit cell = -0.0000 0.0000 -5.8404 D Electric field for dipole correction = 0.000000 -0.000000 0.001614 Ry/Bohr/e siesta: 10 -117977.9601 -117977.7518 -117977.8248 0.0684 -4.8448 Dipole moment in unit cell = -0.0000 0.0000 -5.7332 D Electric field for dipole correction = 0.000000 -0.000000 0.001585 Ry/Bohr/e siesta: 11 -117977.9473 -117977.7939 -117977.8663 0.0492 -4.9131 Dipole moment in unit cell = -0.0000 0.0000 -5.6198 D Electric field for dipole correction = 0.000000 -0.000000 0.001553 Ry/Bohr/e siesta: 12 -117977.9505 -117977.8082 -117977.8829 0.0335 -4.9250 Dipole moment in unit cell = -0.0000 0.0000 -5.7363 D Electric field for dipole correction = 0.000000 -0.000000 0.001586 Ry/Bohr/e siesta: 13 -117977.9448 -117977.8324 -117977.9092 0.0208 -4.9383 Dipole moment in unit cell = -0.0000 0.0000 -5.9024 D Electric field for dipole correction = 0.000000 -0.000000 0.001631 Ry/Bohr/e siesta: 14 -117977.9406 -117977.8472 -117977.9245 0.0138 -4.9322 Dipole moment in unit cell = -0.0000 0.0000 -6.0077 D Electric field for dipole correction = 0.000000 -0.000000 0.001661 Ry/Bohr/e siesta: 15 -117977.9388 -117977.8528 -117977.9286 0.0112 -4.9099 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: 16 -117977.9376 -117977.8632 -117977.9371 0.0089 -4.9002 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: 17 -117977.9374 -117977.8673 -117977.9409 0.0081 -4.8984 Dipole moment in unit cell = -0.0000 0.0000 -6.1141 D Electric field for dipole correction = 0.000000 -0.000000 0.001690 Ry/Bohr/e siesta: 18 -117977.9364 -117977.8757 -117977.9490 0.0051 -4.8988 Dipole moment in unit cell = -0.0000 0.0000 -6.0776 D Electric field for dipole correction = 0.000000 -0.000000 0.001680 Ry/Bohr/e siesta: 19 -117977.9363 -117977.8789 -117977.9526 0.0048 -4.8992 Dipole moment in unit cell = -0.0000 0.0000 -6.0610 D Electric field for dipole correction = 0.000000 -0.000000 0.001675 Ry/Bohr/e siesta: 20 -117977.9358 -117977.8816 -117977.9554 0.0040 -4.9028 Dipole moment in unit cell = -0.0000 0.0000 -6.0650 D Electric field for dipole correction = 0.000000 -0.000000 0.001676 Ry/Bohr/e siesta: 21 -117977.9358 -117977.8838 -117977.9579 0.0056 -4.9034 Dipole moment in unit cell = -0.0000 0.0000 -6.0428 D Electric field for dipole correction = 0.000000 -0.000000 0.001670 Ry/Bohr/e siesta: 22 -117977.9353 -117977.8989 -117977.9730 0.0025 -4.9046 Dipole moment in unit cell = -0.0000 0.0000 -6.0463 D Electric field for dipole correction = 0.000000 -0.000000 0.001671 Ry/Bohr/e siesta: 23 -117977.9355 -117977.8993 -117977.9737 0.0025 -4.9050 Dipole moment in unit cell = -0.0000 0.0000 -6.0274 D Electric field for dipole correction = 0.000000 -0.000000 0.001666 Ry/Bohr/e siesta: 24 -117977.9354 -117977.9020 -117977.9762 0.0023 -4.9084 Dipole moment in unit cell = -0.0000 0.0000 -6.0256 D Electric field for dipole correction = 0.000000 -0.000000 0.001665 Ry/Bohr/e siesta: 25 -117977.9354 -117977.9025 -117977.9770 0.0023 -4.9086 Dipole moment in unit cell = -0.0000 0.0000 -6.0176 D Electric field for dipole correction = 0.000000 -0.000000 0.001663 Ry/Bohr/e siesta: 26 -117977.9354 -117977.9104 -117977.9849 0.0019 -4.9092 Dipole moment in unit cell = -0.0000 0.0000 -6.0058 D Electric field for dipole correction = 0.000000 -0.000000 0.001660 Ry/Bohr/e siesta: 27 -117977.9354 -117977.9166 -117977.9911 0.0015 -4.9100 Dipole moment in unit cell = -0.0000 0.0000 -6.0142 D Electric field for dipole correction = 0.000000 -0.000000 0.001662 Ry/Bohr/e siesta: 28 -117977.9355 -117977.9235 -117977.9982 0.0017 -4.9070 Dipole moment in unit cell = -0.0000 0.0000 -6.0101 D Electric field for dipole correction = 0.000000 -0.000000 0.001661 Ry/Bohr/e siesta: 29 -117977.9354 -117977.9247 -117977.9991 0.0016 -4.9074 Dipole moment in unit cell = -0.0000 0.0000 -6.0050 D Electric field for dipole correction = 0.000000 -0.000000 0.001660 Ry/Bohr/e siesta: 30 -117977.9355 -117977.9318 -117978.0063 0.0009 -4.9071 Dipole moment in unit cell = -0.0000 0.0000 -6.0067 D Electric field for dipole correction = 0.000000 -0.000000 0.001660 Ry/Bohr/e siesta: 31 -117977.9355 -117977.9322 -117978.0067 0.0008 -4.9071 Dipole moment in unit cell = -0.0000 0.0000 -6.0105 D Electric field for dipole correction = 0.000000 -0.000000 0.001661 Ry/Bohr/e siesta: 32 -117977.9354 -117977.9337 -117978.0082 0.0005 -4.9074 Dipole moment in unit cell = -0.0000 0.0000 -6.0113 D Electric field for dipole correction = 0.000000 -0.000000 0.001662 Ry/Bohr/e siesta: E_KS(eV) = -117977.9335 siesta: Atomic forces (eV/Ang): 1 -1.087163 0.681299 0.762720 2 -0.498307 -0.464924 0.055839 3 -0.086725 0.232668 0.000309 4 0.398744 -0.246435 -0.019814 5 0.011839 0.060638 0.008945 6 -0.788251 -0.519849 -0.086805 7 0.228099 -0.520218 -0.042703 8 0.037121 0.027804 0.089232 9 -0.510071 -0.621688 -0.483233 10 0.525345 -0.452725 0.026433 11 0.077371 0.921275 -0.177767 12 2.101759 4.987584 -1.879172 13 0.541608 -0.189620 0.376117 14 -0.043342 -0.033195 0.083876 15 -0.216991 0.227831 0.497897 16 -0.070848 0.051525 0.221723 17 -0.240180 -1.184070 0.356095 18 0.051816 0.755792 0.394557 19 -0.206619 -0.026159 0.097015 20 1.039565 0.163521 0.025649 21 0.158862 -0.088980 0.112042 22 -1.765684 -0.354803 -2.790768 23 0.049216 0.217538 0.076613 24 -0.082565 0.286746 0.093470 25 -0.028175 0.086894 0.177240 26 0.013894 0.092033 0.059471 27 -0.141239 -0.129105 0.126667 28 -0.101769 0.160822 0.127566 29 0.181966 -0.128572 0.292124 30 0.081651 0.015573 0.325329 31 0.055426 -0.030858 0.074803 32 0.122779 0.111867 0.490123 33 -0.024724 0.005093 0.072975 34 -0.254931 0.829490 2.182373 35 -0.005670 -0.012063 0.066385 36 -0.155565 0.103048 0.142649 37 -0.026156 -0.194098 0.235333 38 0.148194 0.013493 0.175636 39 -0.046807 -0.060978 0.237650 40 0.041070 -0.188870 0.217459 41 0.031391 -0.141172 0.052518 42 -0.176332 -0.037132 0.226802 43 -0.013664 0.029922 0.180039 44 -0.050180 -0.255591 0.251437 45 0.044992 0.090948 0.224316 46 -0.123397 -0.135733 0.237424 47 -0.045649 0.044345 0.171150 48 0.143969 -0.207888 0.588861 49 0.018189 -0.021713 0.036142 50 0.004975 -0.032322 -0.000065 51 -0.006285 -0.129793 -0.878236 52 0.052392 -0.025996 0.046291 53 -0.014310 0.033645 -0.175615 54 -0.054948 -0.052149 0.075781 55 -0.005454 0.044915 -0.005322 56 -0.023424 -0.017197 -0.010624 57 0.008368 0.069216 -0.022808 58 -0.079407 0.065984 -0.713679 59 -0.009068 0.057766 -0.097653 60 0.110300 0.104671 -0.701353 61 -0.023894 -0.018492 0.023079 62 -0.014229 -0.033041 -0.051096 63 0.026448 -0.005858 0.006752 64 0.018915 -0.009384 -0.088732 65 0.006181 -0.019437 -0.001690 66 0.001976 -0.013486 0.093476 67 -0.003865 -0.027279 -0.167888 68 -0.001873 0.030022 -0.168743 69 -0.018519 -0.022266 -0.169720 70 -0.013488 0.033607 -0.119361 71 0.025350 -0.036304 -0.122397 72 0.017748 0.041368 -0.109582 73 0.003428 0.007220 -0.022266 74 -0.002745 0.009589 -0.005292 75 -0.000507 0.005861 -0.014178 76 0.004217 0.007818 -0.000582 77 0.001585 0.006829 -0.016468 78 0.003564 0.010171 -0.000701 79 0.005095 0.003898 0.022831 80 -0.001094 -0.006241 0.020623 81 -0.001939 0.002868 0.012186 82 0.003813 -0.005467 0.021087 83 -0.000789 0.004867 0.024659 84 -0.001336 -0.010341 0.031939 85 -0.000755 0.035979 0.079397 86 0.000011 0.038169 0.074098 87 -0.002106 0.040716 0.085334 88 -0.002140 0.039148 0.078890 89 0.000785 0.032101 0.088425 90 -0.000731 0.035816 0.079471 91 -0.001217 -0.020837 -0.105245 92 -0.000114 -0.016700 -0.114801 93 0.001635 -0.022016 -0.111181 94 0.001882 -0.016832 -0.113054 95 -0.001295 -0.021126 -0.115717 96 -0.002288 -0.011528 -0.111826 97 0.000092 0.022330 0.158209 98 0.000703 0.020412 0.160723 99 0.000261 0.022664 0.158116 100 0.000552 0.021091 0.161122 101 0.000170 0.021741 0.158349 102 0.000348 0.020848 0.160765 103 0.002108 -0.016938 0.018401 104 0.002024 -0.019698 0.018858 105 -0.001398 -0.016726 0.016517 106 -0.000769 -0.018645 0.016371 107 -0.000338 -0.015138 0.018491 108 -0.000105 -0.017796 0.019679 109 0.000173 -0.169831 -0.170123 110 0.000650 -0.168830 -0.171915 111 -0.000299 -0.168926 -0.170350 112 -0.000113 -0.168029 -0.171831 113 -0.000923 -0.167859 -0.171070 114 -0.001438 -0.168777 -0.172181 115 -0.000867 0.068470 -0.203476 116 -0.001326 0.070980 -0.203801 117 -0.000246 0.068434 -0.202553 118 -0.000624 0.068791 -0.204686 119 0.000838 0.065934 -0.204381 120 0.000097 0.070333 -0.203119 121 -0.000203 0.067041 -0.342094 122 -0.000328 0.066209 -0.339293 123 0.000006 0.068101 -0.336644 124 0.000406 0.067185 -0.336046 125 0.000075 0.066571 -0.349950 126 0.000132 0.064743 -0.350517 127 -0.000037 -0.029996 -0.205128 128 -0.000017 -0.030556 -0.207456 129 0.000025 -0.030789 -0.210043 130 -0.000002 -0.030968 -0.209626 131 0.000025 -0.028841 -0.196837 132 -0.000055 -0.028966 -0.195835 133 0.664459 -4.895262 2.390147 ---------------------------------------- Tot -0.011235 -1.111230 -0.774017 ---------------------------------------- Max 4.987584 Res 0.491474 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 4.987584 constrained Stress-tensor-Voigt (kbar): -21.32 -22.73 -14.88 -0.85 1.09 -0.76 (Free)E + p*V (eV/cell) -117913.0180 Target enthalpy (eV/cell) -117978.0080 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 6.728 1.865 -0.035 1.686 1.798 1.654 -0.080 -0.113 -0.076 0.006 0.006 0.004 0.005 0.007 2 6.747 1.847 -0.027 1.644 1.915 1.631 -0.077 -0.140 -0.074 0.006 0.006 0.004 0.006 0.006 3 6.748 1.851 -0.028 1.644 1.906 1.636 -0.075 -0.139 -0.076 0.006 0.006 0.004 0.006 0.007 4 6.753 1.865 -0.034 1.662 1.869 1.648 -0.080 -0.134 -0.073 0.006 0.007 0.005 0.006 0.006 5 6.738 1.848 -0.026 1.636 1.905 1.634 -0.075 -0.138 -0.075 0.006 0.006 0.004 0.006 0.007 6 6.745 1.851 -0.028 1.628 1.892 1.662 -0.075 -0.137 -0.077 0.006 0.006 0.004 0.006 0.006 7 6.749 1.848 -0.027 1.627 1.903 1.663 -0.074 -0.140 -0.078 0.006 0.006 0.004 0.006 0.006 8 6.744 1.847 -0.026 1.628 1.904 1.649 -0.075 -0.137 -0.075 0.007 0.006 0.004 0.006 0.007 9 6.734 1.829 -0.020 1.745 1.659 1.751 -0.094 -0.073 -0.093 0.006 0.006 0.004 0.006 0.008 10 6.747 1.846 -0.026 1.652 1.913 1.626 -0.078 -0.140 -0.073 0.006 0.006 0.004 0.006 0.006 11 6.732 1.856 -0.028 1.666 1.881 1.613 -0.078 -0.135 -0.072 0.006 0.006 0.004 0.006 0.006 12 6.878 1.864 -0.052 1.882 1.721 1.766 -0.143 -0.092 -0.105 0.010 0.009 0.006 0.004 0.007 25 6.807 1.858 -0.042 1.760 1.759 1.750 -0.103 -0.109 -0.100 0.007 0.008 0.006 0.008 0.006 26 6.812 1.859 -0.043 1.756 1.767 1.752 -0.102 -0.112 -0.102 0.007 0.008 0.006 0.008 0.007 27 6.815 1.858 -0.043 1.775 1.747 1.758 -0.107 -0.106 -0.102 0.007 0.008 0.006 0.008 0.007 28 6.810 1.858 -0.042 1.751 1.771 1.750 -0.101 -0.111 -0.102 0.007 0.008 0.006 0.008 0.007 29 6.831 1.859 -0.046 1.784 1.754 1.765 -0.109 -0.106 -0.105 0.007 0.008 0.006 0.008 0.007 30 6.804 1.858 -0.042 1.758 1.739 1.768 -0.102 -0.104 -0.105 0.006 0.007 0.006 0.008 0.007 31 6.811 1.859 -0.043 1.758 1.766 1.750 -0.102 -0.111 -0.100 0.007 0.008 0.006 0.008 0.007 32 6.819 1.858 -0.044 1.766 1.749 1.769 -0.104 -0.106 -0.105 0.007 0.008 0.006 0.007 0.007 33 6.813 1.859 -0.043 1.759 1.768 1.750 -0.102 -0.112 -0.101 0.007 0.008 0.006 0.008 0.007 34 6.798 1.861 -0.041 1.755 1.730 1.761 -0.098 -0.104 -0.101 0.007 0.008 0.005 0.007 0.007 35 6.809 1.859 -0.043 1.756 1.763 1.752 -0.102 -0.111 -0.101 0.007 0.008 0.006 0.008 0.007 36 6.813 1.858 -0.043 1.750 1.771 1.756 -0.101 -0.112 -0.101 0.007 0.008 0.006 0.008 0.007 49 6.826 1.854 -0.042 1.768 1.759 1.768 -0.105 -0.105 -0.106 0.007 0.008 0.006 0.008 0.006 50 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 51 6.841 1.855 -0.045 1.778 1.767 1.772 -0.109 -0.104 -0.109 0.007 0.008 0.006 0.008 0.007 52 6.825 1.854 -0.042 1.771 1.757 1.765 -0.106 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 53 6.832 1.854 -0.043 1.772 1.763 1.771 -0.107 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 54 6.824 1.854 -0.042 1.771 1.756 1.766 -0.106 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 55 6.827 1.855 -0.043 1.766 1.763 1.768 -0.105 -0.108 -0.105 0.007 0.008 0.006 0.008 0.007 56 6.829 1.855 -0.043 1.768 1.763 1.769 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 57 6.827 1.855 -0.043 1.767 1.761 1.769 -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 1.767 1.776 -0.108 -0.107 -0.108 0.007 0.009 0.006 0.009 0.007 59 6.830 1.855 -0.043 1.768 1.766 1.768 -0.106 -0.108 -0.106 0.007 0.008 0.006 0.008 0.007 60 6.842 1.855 -0.045 1.773 1.770 1.776 -0.109 -0.107 -0.109 0.007 0.009 0.006 0.009 0.007 73 6.830 1.855 -0.043 1.771 1.763 1.768 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.831 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105 0.007 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 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.766 1.748 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 1.769 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.766 1.747 1.769 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.041 1.766 1.748 1.769 -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 1.786 -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 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 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 11.155 0.336 0.240 1.963 1.976 1.967 1.978 1.958 0.009 0.008 0.010 0.008 0.009 0.233 0.235 0.226 14 11.125 0.300 0.262 1.954 1.974 1.960 1.973 1.946 0.011 0.009 0.011 0.009 0.011 0.233 0.237 0.235 15 11.167 0.371 0.225 1.968 1.976 1.969 1.980 1.964 0.008 0.008 0.009 0.007 0.008 0.233 0.233 0.209 16 11.140 0.308 0.259 1.954 1.975 1.965 1.974 1.953 0.010 0.008 0.010 0.009 0.010 0.231 0.237 0.237 17 11.185 0.347 0.254 1.974 1.972 1.970 1.979 1.970 0.007 0.008 0.008 0.006 0.006 0.237 0.235 0.212 18 11.194 0.388 0.222 1.961 1.982 1.970 1.978 1.973 0.007 0.006 0.009 0.008 0.008 0.193 0.233 0.254 19 11.137 0.312 0.255 1.950 1.975 1.962 1.972 1.955 0.011 0.009 0.011 0.009 0.011 0.236 0.237 0.233 20 11.182 0.346 0.253 1.971 1.978 1.971 1.975 1.972 0.006 0.007 0.008 0.007 0.007 0.233 0.237 0.212 21 11.131 0.307 0.255 1.949 1.974 1.962 1.972 1.957 0.010 0.009 0.011 0.009 0.011 0.234 0.236 0.232 22 11.212 0.336 0.301 1.974 1.976 1.967 1.972 1.975 0.005 0.006 0.008 0.008 0.007 0.208 0.239 0.229 23 11.128 0.308 0.257 1.952 1.973 1.962 1.973 1.951 0.011 0.009 0.011 0.010 0.011 0.233 0.235 0.232 24 11.144 0.314 0.252 1.963 1.973 1.966 1.976 1.950 0.010 0.009 0.010 0.008 0.010 0.232 0.237 0.236 37 11.170 0.339 0.235 1.975 1.979 1.972 1.979 1.972 0.006 0.005 0.007 0.005 0.006 0.231 0.226 0.232 38 11.170 0.335 0.238 1.973 1.979 1.971 1.979 1.973 0.006 0.005 0.007 0.005 0.006 0.234 0.226 0.232 39 11.136 0.274 0.269 1.975 1.979 1.970 1.979 1.971 0.006 0.005 0.006 0.005 0.006 0.232 0.230 0.231 40 11.171 0.342 0.234 1.972 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 11.162 0.315 0.249 1.974 1.980 1.972 1.979 1.973 0.006 0.005 0.006 0.005 0.006 0.230 0.230 0.233 42 11.172 0.342 0.234 1.973 1.979 1.972 1.979 1.973 0.006 0.005 0.007 0.005 0.006 0.234 0.226 0.229 43 11.168 0.335 0.237 1.974 1.979 1.971 1.978 1.974 0.006 0.005 0.007 0.006 0.006 0.231 0.224 0.234 44 11.168 0.329 0.242 1.975 1.978 1.972 1.979 1.973 0.006 0.005 0.007 0.005 0.006 0.233 0.227 0.232 45 11.161 0.320 0.246 1.973 1.979 1.972 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.228 0.226 0.236 46 11.154 0.289 0.264 1.973 1.979 1.970 1.979 1.975 0.006 0.005 0.006 0.005 0.005 0.232 0.233 0.234 47 11.169 0.335 0.238 1.974 1.979 1.972 1.978 1.975 0.006 0.005 0.007 0.006 0.006 0.230 0.225 0.236 48 11.156 0.296 0.262 1.973 1.978 1.969 1.979 1.973 0.006 0.005 0.006 0.005 0.006 0.233 0.231 0.233 61 11.166 0.322 0.242 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.232 62 11.167 0.319 0.245 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.230 0.232 63 11.165 0.321 0.243 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 11.166 0.317 0.246 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 0.321 0.243 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 0.309 0.248 1.976 1.979 1.974 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.229 0.223 0.231 67 11.169 0.333 0.236 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.228 0.230 68 11.173 0.338 0.234 1.976 1.980 1.973 1.979 1.976 0.006 0.005 0.007 0.005 0.006 0.231 0.229 0.230 69 11.173 0.337 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 0.230 70 11.171 0.337 0.234 1.976 1.980 1.973 1.979 1.976 0.006 0.005 0.007 0.005 0.006 0.230 0.228 0.230 71 11.171 0.337 0.233 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.231 0.228 0.229 72 11.171 0.338 0.233 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.230 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.245 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 87 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 88 11.169 0.320 0.245 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 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 0.228 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 0.229 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 0.229 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 1.974 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 1.939 0.627 0.036 0.213 0.208 0.229 0.061 0.075 0.076 0.105 0.064 0.081 0.059 0.104 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1265 MB siesta: ============================== Begin CG move = 12 ============================== outcoor: Atomic coordinates (fractional): 0.47857923 0.42346007 0.37655837 1 1 O 0.48521787 0.91985147 0.37330688 1 2 O 0.98539542 0.16860932 0.37414407 1 3 O 0.98085849 0.67215704 0.37591784 1 4 O 0.65065145 0.17082335 0.37376858 1 5 O 0.65350563 0.67305973 0.37439736 1 6 O 0.81601293 0.42323570 0.37393424 1 7 O 0.81721769 0.92135456 0.37312959 1 8 O 0.16211739 0.43206647 0.38177393 1 9 O 0.14998176 0.91958057 0.37354495 1 10 O 0.31723927 0.16463116 0.37468972 1 11 O 0.30661491 0.64675478 0.38130737 1 12 O 0.64856070 0.33830166 0.36476415 2 13 Zn 0.65177209 0.83783147 0.36422914 2 14 Zn 0.97753195 0.33304070 0.36417504 2 15 Zn 0.98334250 0.83775629 0.36452269 2 16 Zn 0.32682722 0.32962718 0.36196380 2 17 Zn 0.31763448 0.83520180 0.36468911 2 18 Zn 0.48543344 0.08696366 0.36400296 2 19 Zn 0.49029110 0.58794507 0.36277274 2 20 Zn 0.15042065 0.08663141 0.36392937 2 21 Zn 0.14027601 0.60572826 0.35913226 2 22 Zn 0.81739699 0.08756887 0.36406192 2 23 Zn 0.81741220 0.58791499 0.36399041 2 24 Zn 0.64987244 0.32955451 0.32165643 1 25 O 0.65075628 0.82826442 0.32130712 1 26 O 0.98690591 0.33077153 0.32206049 1 27 O 0.98538488 0.82768162 0.32143281 1 28 O 0.31622739 0.33024258 0.32095636 1 29 O 0.31699828 0.82586714 0.32215440 1 30 O 0.48389030 0.08119411 0.32080011 1 31 O 0.48300803 0.58073737 0.32084651 1 32 O 0.15132667 0.08123324 0.32086565 1 33 O 0.15280628 0.57804666 0.31677987 1 34 O 0.81782702 0.08117126 0.32087219 1 35 O 0.81849870 0.58047018 0.32091825 1 36 O 0.81771015 0.41266943 0.30901974 2 37 Zn 0.81753185 0.91267908 0.30908607 2 38 Zn 0.15060677 0.40980878 0.30775380 2 39 Zn 0.15096961 0.91321745 0.30905767 2 40 Zn 0.48475300 0.41274920 0.30861050 2 41 Zn 0.48458227 0.91279627 0.30910473 2 42 Zn 0.65103435 0.16281946 0.30760416 2 43 Zn 0.65191011 0.66345585 0.30744655 2 44 Zn 0.31760857 0.16207184 0.30739909 2 45 Zn 0.32078139 0.66429810 0.30661582 2 46 Zn 0.98446861 0.16291059 0.30774006 2 47 Zn 0.98048930 0.66453890 0.30681398 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 0.25935914 0.52103356 0.40180833 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 -1.1621 D Electric field for dipole correction = 0.000000 -0.000000 0.000321 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117982.8004 -117978.2278 -117978.3023 1.0279 -4.6397 Dipole moment in unit cell = -0.0000 0.0000 -221.8447 D Electric field for dipole correction = 0.000000 -0.000000 0.061318 Ry/Bohr/e siesta: 2 -130385.9183 -117795.0816 -117795.1657 85.6433 -0.5761 Dipole moment in unit cell = -0.0000 0.0000 -3.3759 D Electric field for dipole correction = 0.000000 -0.000000 0.000933 Ry/Bohr/e siesta: 3 -117980.4793 -117978.2386 -117978.3322 1.0122 -4.7244 Dipole moment in unit cell = -0.0000 0.0000 -4.3159 D Electric field for dipole correction = 0.000000 -0.000000 0.001193 Ry/Bohr/e siesta: 4 -117979.8409 -117978.2467 -117978.3336 0.9971 -4.7231 Dipole moment in unit cell = -0.0000 0.0000 -4.7379 D Electric field for dipole correction = 0.000000 -0.000000 0.001310 Ry/Bohr/e siesta: 5 -117979.4565 -117978.2592 -117978.3536 0.9759 -4.7523 Dipole moment in unit cell = -0.0000 0.0000 -5.7471 D Electric field for dipole correction = 0.000000 -0.000000 0.001589 Ry/Bohr/e siesta: 6 -117978.6571 -117978.2774 -117978.3754 0.4014 -4.8231 Dipole moment in unit cell = -0.0000 0.0000 -5.4999 D Electric field for dipole correction = 0.000000 -0.000000 0.001520 Ry/Bohr/e siesta: 7 -117978.7123 -117978.2815 -117978.3663 0.6338 -4.8235 Dipole moment in unit cell = -0.0000 0.0000 -5.5683 D Electric field for dipole correction = 0.000000 -0.000000 0.001539 Ry/Bohr/e siesta: 8 -117978.8119 -117978.2653 -117978.3704 0.7492 -4.7908 Dipole moment in unit cell = -0.0000 0.0000 -5.9143 D Electric field for dipole correction = 0.000000 -0.000000 0.001635 Ry/Bohr/e siesta: 9 -117978.5669 -117978.2961 -117978.4049 0.1765 -4.8834 Dipole moment in unit cell = -0.0000 0.0000 -6.0239 D Electric field for dipole correction = 0.000000 -0.000000 0.001665 Ry/Bohr/e siesta: 10 -117978.5283 -117978.3127 -117978.3824 0.1561 -4.9568 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: 11 -117978.5585 -117978.3097 -117978.3846 0.1326 -5.0088 Dipole moment in unit cell = -0.0000 0.0000 -6.6257 D Electric field for dipole correction = 0.000000 -0.000000 0.001831 Ry/Bohr/e siesta: 12 -117978.5579 -117978.3086 -117978.3837 0.1206 -4.9901 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: 13 -117978.4949 -117978.3288 -117978.3994 0.0771 -4.8754 Dipole moment in unit cell = -0.0000 0.0000 -6.5487 D Electric field for dipole correction = 0.000000 -0.000000 0.001810 Ry/Bohr/e siesta: 14 -117978.5010 -117978.3306 -117978.4023 0.0565 -4.8846 Dipole moment in unit cell = -0.0000 0.0000 -6.4577 D Electric field for dipole correction = 0.000000 -0.000000 0.001785 Ry/Bohr/e siesta: 15 -117978.5098 -117978.3355 -117978.4079 0.0919 -4.9270 Dipole moment in unit cell = -0.0000 0.0000 -6.3863 D Electric field for dipole correction = 0.000000 -0.000000 0.001765 Ry/Bohr/e siesta: 16 -117978.5048 -117978.3404 -117978.4142 0.0879 -4.9327 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: 17 -117978.4866 -117978.3622 -117978.4363 0.0551 -4.9356 Dipole moment in unit cell = -0.0000 0.0000 -6.1528 D Electric field for dipole correction = 0.000000 -0.000000 0.001701 Ry/Bohr/e siesta: 18 -117978.4828 -117978.3673 -117978.4418 0.0368 -4.9237 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: 19 -117978.4819 -117978.3868 -117978.4601 0.0593 -4.9540 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: 20 -117978.4782 -117978.3911 -117978.4671 0.0399 -4.9456 Dipole moment in unit cell = -0.0000 0.0000 -5.9797 D Electric field for dipole correction = 0.000000 -0.000000 0.001653 Ry/Bohr/e siesta: 21 -117978.4781 -117978.3913 -117978.4672 0.0393 -4.9457 Dipole moment in unit cell = -0.0000 0.0000 -5.9600 D Electric field for dipole correction = 0.000000 -0.000000 0.001647 Ry/Bohr/e siesta: 22 -117978.4762 -117978.3974 -117978.4734 0.0251 -4.9371 Dipole moment in unit cell = -0.0000 0.0000 -5.9217 D Electric field for dipole correction = 0.000000 -0.000000 0.001637 Ry/Bohr/e siesta: 23 -117978.4746 -117978.4043 -117978.4803 0.0120 -4.9302 Dipole moment in unit cell = -0.0000 0.0000 -6.0293 D Electric field for dipole correction = 0.000000 -0.000000 0.001667 Ry/Bohr/e siesta: 24 -117978.4741 -117978.4221 -117978.4984 0.0282 -4.9278 Dipole moment in unit cell = -0.0000 0.0000 -6.0077 D Electric field for dipole correction = 0.000000 -0.000000 0.001661 Ry/Bohr/e siesta: 25 -117978.4737 -117978.4261 -117978.5004 0.0196 -4.9242 Dipole moment in unit cell = -0.0000 0.0000 -6.0019 D Electric field for dipole correction = 0.000000 -0.000000 0.001659 Ry/Bohr/e siesta: 26 -117978.4733 -117978.4307 -117978.5051 0.0128 -4.9179 Dipole moment in unit cell = -0.0000 0.0000 -6.0113 D Electric field for dipole correction = 0.000000 -0.000000 0.001662 Ry/Bohr/e siesta: 27 -117978.4733 -117978.4315 -117978.5057 0.0134 -4.9157 Dipole moment in unit cell = -0.0000 0.0000 -6.0199 D Electric field for dipole correction = 0.000000 -0.000000 0.001664 Ry/Bohr/e siesta: 28 -117978.4735 -117978.4292 -117978.5033 0.0150 -4.9185 Dipole moment in unit cell = -0.0000 0.0000 -6.0198 D Electric field for dipole correction = 0.000000 -0.000000 0.001664 Ry/Bohr/e siesta: 29 -117978.4735 -117978.4339 -117978.5078 0.0132 -4.9173 Dipole moment in unit cell = -0.0000 0.0000 -6.0034 D Electric field for dipole correction = 0.000000 -0.000000 0.001659 Ry/Bohr/e siesta: 30 -117978.4735 -117978.4393 -117978.5131 0.0114 -4.9144 Dipole moment in unit cell = -0.0000 0.0000 -5.9924 D Electric field for dipole correction = 0.000000 -0.000000 0.001656 Ry/Bohr/e siesta: 31 -117978.4723 -117978.4530 -117978.5268 0.0054 -4.9071 Dipole moment in unit cell = -0.0000 0.0000 -6.0042 D Electric field for dipole correction = 0.000000 -0.000000 0.001660 Ry/Bohr/e siesta: 32 -117978.4722 -117978.4532 -117978.5274 0.0030 -4.9089 Dipole moment in unit cell = -0.0000 0.0000 -6.0043 D Electric field for dipole correction = 0.000000 -0.000000 0.001660 Ry/Bohr/e siesta: 33 -117978.4721 -117978.4548 -117978.5290 0.0019 -4.9088 Dipole moment in unit cell = -0.0000 0.0000 -6.0079 D Electric field for dipole correction = 0.000000 -0.000000 0.001661 Ry/Bohr/e siesta: 34 -117978.4721 -117978.4554 -117978.5297 0.0018 -4.9086 Dipole moment in unit cell = -0.0000 0.0000 -6.0016 D Electric field for dipole correction = 0.000000 -0.000000 0.001659 Ry/Bohr/e siesta: 35 -117978.4721 -117978.4576 -117978.5317 0.0017 -4.9080 Dipole moment in unit cell = -0.0000 0.0000 -5.9957 D Electric field for dipole correction = 0.000000 -0.000000 0.001657 Ry/Bohr/e siesta: 36 -117978.4721 -117978.4583 -117978.5325 0.0034 -4.9113 Dipole moment in unit cell = -0.0000 0.0000 -5.9836 D Electric field for dipole correction = 0.000000 -0.000000 0.001654 Ry/Bohr/e siesta: 37 -117978.4720 -117978.4614 -117978.5357 0.0011 -4.9103 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: 38 -117978.4720 -117978.4644 -117978.5389 0.0008 -4.9092 Dipole moment in unit cell = -0.0000 0.0000 -5.9879 D Electric field for dipole correction = 0.000000 -0.000000 0.001655 Ry/Bohr/e siesta: 39 -117978.4720 -117978.4647 -117978.5391 0.0007 -4.9092 Dipole moment in unit cell = -0.0000 0.0000 -5.9893 D Electric field for dipole correction = 0.000000 -0.000000 0.001655 Ry/Bohr/e siesta: 40 -117978.4721 -117978.4670 -117978.5414 0.0004 -4.9089 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: E_KS(eV) = -117978.4676 siesta: Atomic forces (eV/Ang): 1 -0.712966 0.405521 0.650876 2 -0.373206 -0.348929 0.084640 3 -0.064021 0.164010 0.083791 4 0.377340 -0.199921 0.128249 5 0.013732 0.067823 0.051387 6 -0.536794 -0.330095 -0.000884 7 0.156248 -0.365921 0.064392 8 0.018591 0.032743 0.084973 9 -0.945557 -1.048747 -0.747336 10 0.378293 -0.350015 0.073678 11 0.068574 0.638122 -0.068438 12 0.529832 0.422952 0.584422 13 0.357368 -0.116021 0.364347 14 -0.011902 -0.006069 0.049235 15 -0.093445 0.209078 0.362055 16 -0.047574 0.050486 0.167630 17 -0.250719 -0.719293 0.339363 18 0.015937 0.566092 0.417801 19 -0.102694 -0.028146 0.063946 20 0.560717 0.113100 0.184393 21 0.086022 -0.088003 0.053400 22 -0.848261 -0.193986 -1.581589 23 0.007877 0.156153 0.044904 24 -0.058316 0.183913 0.061411 25 -0.030669 0.069960 0.256550 26 0.005031 0.053125 0.108484 27 -0.108623 -0.080398 0.217075 28 -0.054287 0.096759 0.184594 29 0.147025 -0.090394 0.202110 30 0.038426 -0.015162 0.372212 31 0.029374 -0.020019 0.108570 32 0.093885 0.052765 0.380100 33 -0.014232 0.000632 0.106873 34 -0.211407 0.614246 1.656548 35 -0.002236 -0.002792 0.116030 36 -0.109504 0.042187 0.169178 37 -0.009941 -0.115331 0.140618 38 0.102008 0.004281 0.108295 39 -0.046861 -0.034859 -0.097576 40 0.035815 -0.122606 0.134880 41 0.024648 -0.079830 -0.024719 42 -0.125253 -0.029947 0.146132 43 -0.010979 0.032432 0.107167 44 -0.021282 -0.167580 0.139780 45 0.023801 0.042109 0.093847 46 -0.063008 -0.070281 0.084332 47 -0.022191 0.045731 0.098005 48 0.110675 -0.132910 0.310004 49 0.020927 -0.018292 0.029032 50 0.004623 -0.027795 -0.011058 51 -0.000651 -0.072878 -0.616903 52 0.043721 -0.024371 0.031711 53 -0.022274 0.026884 -0.115142 54 -0.045838 -0.044991 0.050786 55 -0.004520 0.038639 -0.011976 56 -0.020507 -0.014801 -0.009252 57 0.006166 0.062941 -0.032528 58 -0.039586 0.032798 -0.490292 59 -0.008186 0.057020 -0.068167 60 0.064582 0.062745 -0.480783 61 -0.022211 -0.016290 0.037083 62 -0.017673 -0.029772 -0.020204 63 0.022982 -0.006281 0.024091 64 0.023362 -0.012203 -0.057181 65 0.008138 -0.019319 0.019634 66 0.000492 -0.007193 0.051094 67 0.006616 -0.030252 -0.144635 68 -0.001073 0.031742 -0.136042 69 -0.023823 -0.026543 -0.140075 70 -0.011108 0.031578 -0.093569 71 0.020434 -0.031632 -0.098818 72 0.014621 0.035029 -0.088634 73 0.003368 0.007492 -0.030624 74 -0.001341 0.010781 -0.014502 75 -0.000384 0.006501 -0.023930 76 0.002895 0.009701 -0.009895 77 0.001330 0.007243 -0.026345 78 0.003338 0.009674 -0.011227 79 0.002205 0.003705 0.015025 80 -0.000715 -0.007691 0.013921 81 0.000208 0.002618 0.006764 82 0.002880 -0.006499 0.013848 83 -0.000072 0.004079 0.014914 84 -0.000667 -0.009937 0.022442 85 -0.000455 0.035061 0.084283 86 0.000113 0.037355 0.078912 87 -0.001720 0.040294 0.090622 88 -0.002097 0.037993 0.083235 89 0.000206 0.032115 0.093192 90 -0.000846 0.035533 0.085255 91 -0.000383 -0.019847 -0.101818 92 -0.000130 -0.016084 -0.110185 93 0.000627 -0.021348 -0.106424 94 0.001162 -0.016927 -0.109030 95 -0.001042 -0.020870 -0.110328 96 -0.001580 -0.011154 -0.107178 97 0.000054 0.022290 0.156471 98 0.000663 0.020625 0.158945 99 0.000153 0.022775 0.156877 100 0.000527 0.021263 0.159400 101 0.000336 0.021612 0.156729 102 0.000424 0.020831 0.159047 103 0.002243 -0.016929 0.017125 104 0.002165 -0.019357 0.017537 105 -0.001373 -0.016676 0.015062 106 -0.000852 -0.018445 0.015017 107 -0.000470 -0.015153 0.016852 108 -0.000165 -0.017566 0.018583 109 0.000118 -0.169942 -0.169359 110 0.000550 -0.168883 -0.171046 111 -0.000112 -0.169020 -0.169623 112 -0.000052 -0.168180 -0.170893 113 -0.001079 -0.168033 -0.170441 114 -0.001420 -0.168762 -0.171349 115 -0.000733 0.068807 -0.202997 116 -0.001370 0.070862 -0.203278 117 -0.000375 0.068672 -0.201851 118 -0.000693 0.068780 -0.204079 119 0.000815 0.066187 -0.203697 120 0.000196 0.070214 -0.202582 121 -0.000186 0.066956 -0.342095 122 -0.000284 0.066220 -0.339348 123 0.000053 0.068017 -0.336596 124 0.000388 0.067181 -0.336068 125 0.000004 0.066422 -0.349922 126 0.000085 0.064789 -0.350563 127 -0.000038 -0.030034 -0.205092 128 -0.000005 -0.030576 -0.207411 129 0.000037 -0.030829 -0.210000 130 -0.000011 -0.030989 -0.209582 131 0.000014 -0.028895 -0.196798 132 -0.000057 -0.028981 -0.195799 133 1.876091 0.326584 -0.448464 ---------------------------------------- Tot 0.207044 -0.574653 -0.816450 ---------------------------------------- Max 1.876091 Res 0.237698 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.876091 constrained Stress-tensor-Voigt (kbar): -21.87 -21.65 -14.25 -0.43 -0.25 -0.94 (Free)E + p*V (eV/cell) -117914.8314 Target enthalpy (eV/cell) -117978.5419 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 6.730 1.865 -0.034 1.688 1.795 1.662 -0.080 -0.115 -0.078 0.006 0.006 0.004 0.005 0.007 2 6.751 1.847 -0.027 1.647 1.915 1.633 -0.078 -0.140 -0.074 0.006 0.006 0.004 0.006 0.006 3 6.753 1.849 -0.029 1.644 1.911 1.640 -0.075 -0.140 -0.077 0.006 0.006 0.004 0.006 0.007 4 6.754 1.864 -0.034 1.662 1.867 1.652 -0.080 -0.134 -0.074 0.006 0.007 0.005 0.006 0.006 5 6.739 1.848 -0.026 1.632 1.910 1.635 -0.075 -0.138 -0.075 0.006 0.006 0.004 0.006 0.007 6 6.750 1.850 -0.028 1.630 1.893 1.666 -0.076 -0.137 -0.077 0.007 0.006 0.004 0.006 0.006 7 6.756 1.847 -0.028 1.630 1.910 1.661 -0.075 -0.141 -0.078 0.007 0.006 0.004 0.006 0.006 8 6.745 1.847 -0.026 1.628 1.908 1.647 -0.075 -0.138 -0.075 0.007 0.006 0.004 0.006 0.007 9 6.754 1.837 -0.026 1.760 1.662 1.764 -0.097 -0.079 -0.096 0.006 0.006 0.004 0.006 0.008 10 6.751 1.846 -0.027 1.655 1.914 1.627 -0.079 -0.141 -0.074 0.006 0.006 0.004 0.006 0.006 11 6.744 1.854 -0.029 1.664 1.892 1.623 -0.077 -0.137 -0.074 0.006 0.006 0.004 0.006 0.006 12 6.760 1.843 -0.033 1.788 1.669 1.743 -0.110 -0.077 -0.095 0.008 0.008 0.005 0.004 0.006 25 6.810 1.858 -0.042 1.759 1.764 1.750 -0.103 -0.110 -0.100 0.007 0.008 0.006 0.008 0.007 26 6.812 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 27 6.818 1.858 -0.044 1.774 1.753 1.757 -0.107 -0.107 -0.102 0.007 0.008 0.006 0.008 0.007 28 6.812 1.858 -0.043 1.752 1.775 1.750 -0.101 -0.112 -0.102 0.007 0.008 0.006 0.008 0.007 29 6.834 1.859 -0.046 1.783 1.758 1.766 -0.109 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 30 6.809 1.858 -0.042 1.758 1.748 1.766 -0.102 -0.106 -0.105 0.007 0.007 0.006 0.008 0.007 31 6.812 1.859 -0.043 1.757 1.769 1.750 -0.102 -0.112 -0.100 0.007 0.008 0.006 0.008 0.007 32 6.822 1.858 -0.044 1.766 1.758 1.767 -0.105 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 33 6.814 1.859 -0.043 1.758 1.770 1.749 -0.102 -0.112 -0.100 0.007 0.008 0.006 0.008 0.007 34 6.817 1.861 -0.044 1.767 1.740 1.771 -0.103 -0.105 -0.105 0.007 0.008 0.006 0.008 0.007 35 6.810 1.859 -0.043 1.755 1.766 1.752 -0.102 -0.111 -0.100 0.007 0.008 0.006 0.008 0.007 36 6.814 1.858 -0.043 1.751 1.775 1.753 -0.102 -0.112 -0.101 0.007 0.008 0.006 0.008 0.007 49 6.825 1.854 -0.042 1.768 1.759 1.767 -0.105 -0.105 -0.106 0.007 0.008 0.006 0.008 0.006 50 6.823 1.854 -0.042 1.770 1.756 1.766 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 51 6.839 1.854 -0.044 1.776 1.767 1.771 -0.109 -0.105 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.824 1.854 -0.042 1.770 1.758 1.765 -0.106 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 53 6.831 1.854 -0.043 1.771 1.762 1.770 -0.106 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 54 6.824 1.854 -0.042 1.770 1.757 1.765 -0.106 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 55 6.826 1.855 -0.043 1.766 1.763 1.767 -0.105 -0.108 -0.105 0.007 0.008 0.006 0.008 0.007 56 6.828 1.855 -0.043 1.767 1.763 1.768 -0.106 -0.108 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.826 1.855 -0.043 1.766 1.761 1.768 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 58 6.836 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 6.829 1.855 -0.043 1.767 1.765 1.767 -0.106 -0.108 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.839 1.855 -0.044 1.771 1.769 1.774 -0.108 -0.107 -0.108 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.763 1.768 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 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 1.771 1.764 1.768 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.766 1.748 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 1.769 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.766 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.155 0.335 0.241 1.961 1.976 1.966 1.978 1.956 0.009 0.008 0.010 0.008 0.009 0.233 0.235 0.228 14 11.123 0.299 0.262 1.953 1.974 1.960 1.974 1.946 0.011 0.009 0.011 0.010 0.011 0.232 0.237 0.234 15 11.166 0.368 0.227 1.967 1.976 1.969 1.980 1.963 0.008 0.008 0.009 0.007 0.008 0.233 0.233 0.209 16 11.138 0.308 0.259 1.952 1.975 1.965 1.974 1.952 0.010 0.008 0.010 0.009 0.010 0.231 0.237 0.237 17 11.174 0.332 0.260 1.973 1.971 1.968 1.979 1.969 0.007 0.008 0.008 0.006 0.006 0.237 0.235 0.214 18 11.183 0.380 0.223 1.961 1.982 1.970 1.977 1.970 0.007 0.006 0.009 0.008 0.008 0.198 0.233 0.250 19 11.135 0.309 0.256 1.950 1.975 1.963 1.973 1.953 0.011 0.009 0.011 0.009 0.011 0.235 0.236 0.233 20 11.174 0.337 0.253 1.969 1.977 1.970 1.974 1.970 0.006 0.007 0.008 0.008 0.007 0.231 0.236 0.220 21 11.128 0.305 0.256 1.948 1.975 1.962 1.973 1.956 0.010 0.009 0.011 0.009 0.011 0.234 0.236 0.232 22 11.193 0.319 0.301 1.975 1.976 1.965 1.972 1.975 0.005 0.006 0.008 0.008 0.006 0.208 0.232 0.236 23 11.127 0.307 0.258 1.952 1.973 1.962 1.974 1.950 0.011 0.009 0.011 0.010 0.011 0.233 0.235 0.232 24 11.141 0.311 0.254 1.961 1.973 1.966 1.976 1.950 0.010 0.009 0.010 0.008 0.010 0.232 0.237 0.236 37 11.168 0.334 0.238 1.975 1.979 1.972 1.979 1.972 0.006 0.005 0.007 0.005 0.006 0.231 0.226 0.232 38 11.165 0.329 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 0.232 39 11.135 0.275 0.268 1.974 1.979 1.970 1.979 1.971 0.006 0.005 0.006 0.005 0.006 0.230 0.230 0.232 40 11.168 0.337 0.237 1.972 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 11.161 0.314 0.250 1.974 1.980 1.972 1.979 1.973 0.006 0.005 0.006 0.005 0.006 0.230 0.229 0.233 42 11.167 0.335 0.237 1.972 1.979 1.972 1.979 1.973 0.006 0.005 0.007 0.005 0.006 0.233 0.226 0.230 43 11.165 0.330 0.240 1.974 1.979 1.971 1.978 1.973 0.006 0.005 0.007 0.006 0.006 0.231 0.225 0.234 44 11.165 0.324 0.244 1.974 1.979 1.972 1.979 1.972 0.006 0.005 0.007 0.005 0.006 0.232 0.226 0.232 45 11.160 0.318 0.247 1.973 1.979 1.972 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.228 0.226 0.235 46 11.151 0.288 0.264 1.973 1.979 1.971 1.979 1.974 0.006 0.005 0.006 0.005 0.006 0.232 0.232 0.232 47 11.166 0.330 0.240 1.973 1.979 1.971 1.978 1.974 0.006 0.005 0.007 0.006 0.006 0.229 0.225 0.235 48 11.155 0.294 0.263 1.973 1.979 1.970 1.979 1.973 0.006 0.005 0.006 0.005 0.006 0.233 0.232 0.232 61 11.166 0.322 0.242 1.976 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.232 62 11.167 0.320 0.244 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.232 63 11.165 0.321 0.243 1.975 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.232 64 11.166 0.318 0.245 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.229 0.232 65 11.166 0.322 0.243 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 11.155 0.311 0.247 1.976 1.979 1.974 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.224 0.231 67 11.169 0.334 0.236 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 11.173 0.338 0.234 1.976 1.980 1.973 1.979 1.976 0.006 0.005 0.007 0.005 0.006 0.231 0.229 0.231 69 11.172 0.337 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 70 11.171 0.337 0.234 1.976 1.979 1.973 1.979 1.976 0.006 0.005 0.007 0.005 0.006 0.231 0.228 0.231 71 11.171 0.337 0.233 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.231 0.228 0.229 72 11.171 0.338 0.233 1.976 1.980 1.973 1.979 1.976 0.006 0.005 0.007 0.005 0.006 0.230 0.228 0.230 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.245 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 0.320 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 88 11.169 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 93 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 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 0.200 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 2.069 0.799 0.026 0.220 0.232 0.222 0.073 0.065 0.063 0.090 0.058 0.078 0.052 0.092 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 3. Mean atomic displacement = 0.0328 * Maximum dynamic memory allocated = 1270 MB siesta: ============================== Begin CG move = 13 ============================== outcoor: Atomic coordinates (fractional): 0.47605084 0.42465023 0.37758177 1 1 O 0.48398117 0.91864103 0.37355181 1 2 O 0.98526354 0.16882481 0.37446881 1 3 O 0.98200501 0.67186402 0.37643909 1 4 O 0.65063938 0.17120093 0.37397369 1 5 O 0.65207899 0.67256996 0.37469139 1 6 O 0.81614578 0.42255805 0.37426094 1 7 O 0.81720324 0.92157726 0.37333407 1 8 O 0.15817934 0.42852503 0.38173811 1 9 O 0.15115942 0.91828382 0.37379990 1 10 O 0.31749514 0.16539649 0.37500576 1 11 O 0.30650655 0.64471104 0.38275017 1 12 O 0.64876303 0.33825375 0.36517547 2 13 Zn 0.65187322 0.83796676 0.36429479 2 14 Zn 0.97815798 0.33380235 0.36458280 2 15 Zn 0.98304046 0.83793156 0.36474038 2 16 Zn 0.32579255 0.32851587 0.36220516 2 17 Zn 0.31763302 0.83479704 0.36518777 2 18 Zn 0.48546226 0.08671724 0.36407483 2 19 Zn 0.49111110 0.58825665 0.36298584 2 20 Zn 0.15049717 0.08619636 0.36396708 2 21 Zn 0.13826052 0.60625944 0.35880636 2 22 Zn 0.81728640 0.08797084 0.36411487 2 23 Zn 0.81739729 0.58831568 0.36407486 2 24 Zn 0.64959161 0.32983339 0.32202412 1 25 O 0.65070581 0.82828083 0.32147611 1 26 O 0.98667362 0.33070133 0.32243076 1 27 O 0.98544429 0.82767453 0.32169419 1 28 O 0.31672778 0.33008158 0.32106212 1 29 O 0.31696240 0.82533569 0.32267122 1 30 O 0.48386359 0.08113744 0.32095610 1 31 O 0.48316534 0.58069994 0.32116654 1 32 O 0.15132043 0.08122648 0.32101783 1 33 O 0.15238563 0.57928371 0.31691611 1 34 O 0.81786713 0.08120874 0.32104767 1 35 O 0.81825983 0.58040095 0.32112932 1 36 O 0.81772973 0.41241914 0.30907239 2 37 Zn 0.81782038 0.91263370 0.30913472 2 38 Zn 0.15029326 0.40897417 0.30743259 2 39 Zn 0.15108564 0.91295212 0.30911167 2 40 Zn 0.48489566 0.41261056 0.30845931 2 41 Zn 0.48422683 0.91269062 0.30918095 2 42 Zn 0.65099560 0.16300568 0.30764378 2 43 Zn 0.65207436 0.66325419 0.30747808 2 44 Zn 0.31763071 0.16206556 0.30737077 2 45 Zn 0.32135779 0.66455294 0.30642365 2 46 Zn 0.98447086 0.16314316 0.30776916 2 47 Zn 0.97994175 0.66458391 0.30674650 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 0.26961523 0.52530783 0.40009304 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 New_DM. Step: 14 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = -0.0000 0.0000 -9.0260 D Electric field for dipole correction = 0.000000 -0.000000 0.002495 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117979.2062 -117978.2057 -117978.2800 0.2384 -4.8444 Dipole moment in unit cell = 0.0000 -0.0000 17.6286 D Electric field for dipole correction = -0.000000 0.000000 -0.004873 Ry/Bohr/e siesta: 2 -118041.1245 -117974.5186 -117974.5873 2.2019 -2.2148 Dipole moment in unit cell = -0.0000 0.0000 -8.2822 D Electric field for dipole correction = 0.000000 -0.000000 0.002289 Ry/Bohr/e siesta: 3 -117978.9825 -117978.2218 -117978.3633 0.2194 -4.9275 Dipole moment in unit cell = -0.0000 0.0000 -7.4479 D Electric field for dipole correction = 0.000000 -0.000000 0.002059 Ry/Bohr/e siesta: 4 -117978.8528 -117978.2314 -117978.3019 0.1938 -4.9724 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 -117978.8277 -117978.2360 -117978.3092 0.1827 -4.9825 Dipole moment in unit cell = -0.0000 0.0000 -6.9538 D Electric field for dipole correction = 0.000000 -0.000000 0.001922 Ry/Bohr/e siesta: 6 -117978.7879 -117978.2547 -117978.3288 0.1624 -4.9822 Dipole moment in unit cell = -0.0000 0.0000 -6.4059 D Electric field for dipole correction = 0.000000 -0.000000 0.001771 Ry/Bohr/e siesta: 7 -117978.7471 -117978.2821 -117978.3566 0.1174 -4.9751 Dipole moment in unit cell = -0.0000 0.0000 -6.3231 D Electric field for dipole correction = 0.000000 -0.000000 0.001748 Ry/Bohr/e siesta: 8 -117978.7269 -117978.3034 -117978.3829 0.0910 -4.9523 Dipole moment in unit cell = -0.0000 0.0000 -6.0695 D Electric field for dipole correction = 0.000000 -0.000000 0.001678 Ry/Bohr/e siesta: 9 -117978.7133 -117978.3443 -117978.4220 0.0683 -4.9018 Dipole moment in unit cell = -0.0000 0.0000 -6.1326 D Electric field for dipole correction = 0.000000 -0.000000 0.001695 Ry/Bohr/e siesta: 10 -117978.7137 -117978.3611 -117978.4362 0.0634 -4.8864 Dipole moment in unit cell = -0.0000 0.0000 -5.9902 D Electric field for dipole correction = 0.000000 -0.000000 0.001656 Ry/Bohr/e siesta: 11 -117978.7177 -117978.4165 -117978.4898 0.0468 -4.8753 Dipole moment in unit cell = -0.0000 0.0000 -6.0658 D Electric field for dipole correction = 0.000000 -0.000000 0.001677 Ry/Bohr/e siesta: 12 -117978.7141 -117978.4297 -117978.5032 0.0452 -4.8836 Dipole moment in unit cell = -0.0000 0.0000 -5.8358 D Electric field for dipole correction = 0.000000 -0.000000 0.001613 Ry/Bohr/e siesta: 13 -117978.7203 -117978.5346 -117978.6079 0.0470 -4.8907 Dipole moment in unit cell = -0.0000 0.0000 -5.8628 D Electric field for dipole correction = 0.000000 -0.000000 0.001620 Ry/Bohr/e siesta: 14 -117978.7125 -117978.5734 -117978.6460 0.0285 -4.9232 Dipole moment in unit cell = -0.0000 0.0000 -5.9258 D Electric field for dipole correction = 0.000000 -0.000000 0.001638 Ry/Bohr/e siesta: 15 -117978.7101 -117978.5908 -117978.6653 0.0197 -4.9246 Dipole moment in unit cell = -0.0000 0.0000 -6.0339 D Electric field for dipole correction = 0.000000 -0.000000 0.001668 Ry/Bohr/e siesta: 16 -117978.7078 -117978.6169 -117978.6908 0.0117 -4.9213 Dipole moment in unit cell = -0.0000 0.0000 -6.0584 D Electric field for dipole correction = 0.000000 -0.000000 0.001675 Ry/Bohr/e siesta: 17 -117978.7072 -117978.6229 -117978.6965 0.0101 -4.9191 Dipole moment in unit cell = -0.0000 0.0000 -6.0983 D Electric field for dipole correction = 0.000000 -0.000000 0.001686 Ry/Bohr/e siesta: 18 -117978.7057 -117978.6353 -117978.7087 0.0071 -4.9196 Dipole moment in unit cell = -0.0000 0.0000 -6.0989 D Electric field for dipole correction = 0.000000 -0.000000 0.001686 Ry/Bohr/e siesta: 19 -117978.7050 -117978.6463 -117978.7201 0.0046 -4.9162 Dipole moment in unit cell = -0.0000 0.0000 -6.0767 D Electric field for dipole correction = 0.000000 -0.000000 0.001680 Ry/Bohr/e siesta: 20 -117978.7050 -117978.6528 -117978.7268 0.0042 -4.9139 Dipole moment in unit cell = -0.0000 0.0000 -6.0895 D Electric field for dipole correction = 0.000000 -0.000000 0.001683 Ry/Bohr/e siesta: 21 -117978.7045 -117978.6604 -117978.7344 0.0042 -4.9158 Dipole moment in unit cell = -0.0000 0.0000 -6.0866 D Electric field for dipole correction = 0.000000 -0.000000 0.001682 Ry/Bohr/e siesta: 22 -117978.7045 -117978.6665 -117978.7407 0.0031 -4.9161 Dipole moment in unit cell = -0.0000 0.0000 -6.0797 D Electric field for dipole correction = 0.000000 -0.000000 0.001680 Ry/Bohr/e siesta: 23 -117978.7044 -117978.6756 -117978.7498 0.0029 -4.9178 Dipole moment in unit cell = -0.0000 0.0000 -6.0730 D Electric field for dipole correction = 0.000000 -0.000000 0.001679 Ry/Bohr/e siesta: 24 -117978.7043 -117978.6794 -117978.7539 0.0018 -4.9179 Dipole moment in unit cell = -0.0000 0.0000 -6.0670 D Electric field for dipole correction = 0.000000 -0.000000 0.001677 Ry/Bohr/e siesta: 25 -117978.7043 -117978.6837 -117978.7582 0.0014 -4.9185 Dipole moment in unit cell = -0.0000 0.0000 -6.0639 D Electric field for dipole correction = 0.000000 -0.000000 0.001676 Ry/Bohr/e siesta: 26 -117978.7043 -117978.6878 -117978.7623 0.0011 -4.9180 Dipole moment in unit cell = -0.0000 0.0000 -6.0645 D Electric field for dipole correction = 0.000000 -0.000000 0.001676 Ry/Bohr/e siesta: 27 -117978.7044 -117978.6892 -117978.7637 0.0011 -4.9175 Dipole moment in unit cell = -0.0000 0.0000 -6.0667 D Electric field for dipole correction = 0.000000 -0.000000 0.001677 Ry/Bohr/e siesta: 28 -117978.7043 -117978.6904 -117978.7649 0.0011 -4.9173 Dipole moment in unit cell = -0.0000 0.0000 -6.0758 D Electric field for dipole correction = 0.000000 -0.000000 0.001679 Ry/Bohr/e siesta: 29 -117978.7044 -117978.6984 -117978.7728 0.0008 -4.9157 Dipole moment in unit cell = -0.0000 0.0000 -6.0758 D Electric field for dipole correction = 0.000000 -0.000000 0.001679 Ry/Bohr/e siesta: 30 -117978.7044 -117978.6987 -117978.7731 0.0006 -4.9157 Dipole moment in unit cell = -0.0000 0.0000 -6.0738 D Electric field for dipole correction = 0.000000 -0.000000 0.001679 Ry/Bohr/e siesta: 31 -117978.7043 -117978.6998 -117978.7742 0.0005 -4.9160 Dipole moment in unit cell = -0.0000 0.0000 -6.0678 D Electric field for dipole correction = 0.000000 -0.000000 0.001677 Ry/Bohr/e siesta: 32 -117978.7043 -117978.7014 -117978.7758 0.0004 -4.9166 Dipole moment in unit cell = -0.0000 0.0000 -6.0681 D Electric field for dipole correction = 0.000000 -0.000000 0.001677 Ry/Bohr/e siesta: E_KS(eV) = -117978.7019 siesta: Atomic forces (eV/Ang): 1 -0.972754 0.513406 0.797648 2 -0.132718 -0.172027 0.098058 3 0.008447 0.093854 0.000475 4 0.201969 -0.114701 0.037940 5 -0.060366 -0.025078 0.042560 6 -0.280314 -0.171088 0.029035 7 0.048946 -0.106778 0.016915 8 -0.012687 0.047381 0.093402 9 0.484427 0.458806 0.205998 10 0.162085 -0.173663 0.069775 11 0.012438 0.327314 -0.053155 12 1.105064 3.411232 -1.414307 13 0.255944 -0.023602 0.353311 14 -0.056608 -0.065210 0.112997 15 0.002004 0.231899 0.514112 16 0.012996 -0.028068 0.282921 17 -0.216557 -0.385615 0.300120 18 0.023974 0.505409 0.310187 19 -0.123825 -0.073808 0.119583 20 0.670086 -0.001784 -0.016093 21 0.088048 -0.049787 0.146962 22 -0.638891 -0.365080 -1.347639 23 0.051608 0.087877 0.068848 24 -0.015312 0.078543 0.188571 25 -0.032446 0.059369 0.193642 26 0.015917 0.042504 0.049967 27 -0.055168 -0.049582 0.093347 28 -0.057287 0.070785 0.119079 29 0.068634 -0.015954 0.183863 30 0.045324 -0.026869 0.251832 31 0.033155 -0.028028 0.087613 32 0.020660 0.038628 0.333271 33 -0.010172 -0.020269 0.076225 34 -0.097120 0.306089 1.542821 35 -0.009920 0.000380 0.070043 36 -0.070288 0.032211 0.134953 37 -0.025848 -0.072768 0.184334 38 0.049346 0.016199 0.109642 39 0.009161 0.085258 0.289955 40 0.051470 -0.102630 0.161161 41 0.010356 -0.043022 0.069198 42 -0.096502 -0.028121 0.150312 43 -0.004908 0.020984 0.136270 44 -0.064936 -0.111320 0.153908 45 0.026295 0.038109 0.144250 46 -0.050784 -0.089373 0.224393 47 -0.021560 0.021521 0.127659 48 0.021640 -0.080437 0.365764 49 0.024800 -0.019828 0.072917 50 0.008636 -0.031058 0.019230 51 0.001150 -0.050905 -0.724205 52 0.052527 -0.034605 0.077609 53 -0.024943 0.039945 -0.151035 54 -0.058999 -0.054717 0.099458 55 -0.005780 0.049204 0.023588 56 -0.028046 -0.023227 0.024308 57 0.012135 0.075076 -0.003457 58 -0.036810 0.027534 -0.504794 59 -0.011954 0.065264 -0.068431 60 0.065001 0.058430 -0.536785 61 -0.024685 -0.021703 0.031441 62 -0.022367 -0.030268 -0.035382 63 0.026166 -0.009796 0.017249 64 0.041675 -0.009725 -0.084090 65 0.007136 -0.022724 0.011698 66 -0.012243 0.009551 0.028724 67 0.021728 -0.050207 -0.169554 68 0.000604 0.053795 -0.159455 69 -0.049772 -0.041291 -0.169322 70 -0.016319 0.040818 -0.104920 71 0.030551 -0.040702 -0.118480 72 0.018224 0.041081 -0.091181 73 0.003887 0.008074 -0.026703 74 -0.000136 0.009702 -0.007749 75 -0.001115 0.006517 -0.018797 76 -0.000577 0.008638 0.001816 77 0.001790 0.007371 -0.020412 78 0.005836 0.006914 0.006882 79 0.000042 0.007622 0.029178 80 -0.001426 -0.011690 0.022361 81 0.004225 0.005980 0.017773 82 0.004718 -0.008555 0.019038 83 -0.001679 0.006334 0.022026 84 -0.001661 -0.011195 0.027082 85 -0.001611 0.032432 0.080770 86 -0.003607 0.040679 0.073674 87 -0.001366 0.036875 0.086758 88 -0.000180 0.041026 0.074443 89 0.000925 0.030689 0.090439 90 0.000795 0.037981 0.081324 91 -0.001542 -0.022098 -0.110786 92 -0.001399 -0.015367 -0.113630 93 -0.000718 -0.021039 -0.110609 94 0.000900 -0.016130 -0.111192 95 0.001377 -0.021682 -0.116455 96 -0.000084 -0.010301 -0.110223 97 -0.000028 0.023190 0.158179 98 0.000284 0.019891 0.161712 99 0.000459 0.023487 0.157892 100 0.001313 0.020479 0.161537 101 0.000089 0.022108 0.157444 102 0.000036 0.020200 0.160567 103 0.002506 -0.017100 0.018693 104 0.002270 -0.019896 0.018029 105 -0.001915 -0.016688 0.017268 106 -0.001278 -0.018951 0.015933 107 -0.000242 -0.014984 0.019650 108 0.000163 -0.018042 0.019636 109 0.000527 -0.169965 -0.169681 110 0.001057 -0.168484 -0.172166 111 -0.000424 -0.169035 -0.169992 112 -0.000308 -0.167615 -0.172440 113 -0.001162 -0.168144 -0.170620 114 -0.001630 -0.168559 -0.172084 115 -0.001202 0.068002 -0.203682 116 -0.001652 0.071457 -0.203628 117 -0.000085 0.067939 -0.202309 118 -0.000477 0.069228 -0.204292 119 0.001011 0.065475 -0.204684 120 0.000282 0.070883 -0.203252 121 -0.000299 0.067217 -0.342060 122 -0.000468 0.066017 -0.339159 123 0.000058 0.068244 -0.336666 124 0.000468 0.066985 -0.335919 125 0.000088 0.066751 -0.349835 126 0.000181 0.064562 -0.350343 127 -0.000047 -0.029977 -0.205173 128 -0.000031 -0.030579 -0.207471 129 0.000031 -0.030783 -0.210098 130 0.000007 -0.031010 -0.209645 131 0.000024 -0.028815 -0.196874 132 -0.000046 -0.028975 -0.195862 133 0.072666 -4.276448 0.349324 ---------------------------------------- Tot 0.471054 -0.400120 -0.528207 ---------------------------------------- Max 4.276448 Res 0.342416 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 4.276448 constrained Stress-tensor-Voigt (kbar): -21.06 -21.72 -14.21 -0.50 0.92 -0.40 (Free)E + p*V (eV/cell) -117915.9191 Target enthalpy (eV/cell) -117978.7764 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.719 1.863 -0.033 1.687 1.783 1.656 -0.080 -0.109 -0.077 0.006 0.006 0.004 0.005 0.007 2 6.752 1.847 -0.027 1.650 1.913 1.633 -0.079 -0.140 -0.073 0.006 0.006 0.004 0.006 0.006 3 6.747 1.850 -0.028 1.645 1.904 1.637 -0.075 -0.139 -0.076 0.006 0.006 0.004 0.006 0.007 4 6.754 1.866 -0.035 1.658 1.869 1.652 -0.080 -0.134 -0.073 0.006 0.007 0.005 0.006 0.006 5 6.740 1.848 -0.026 1.636 1.907 1.635 -0.075 -0.138 -0.075 0.006 0.006 0.004 0.006 0.007 6 6.753 1.850 -0.029 1.633 1.893 1.666 -0.077 -0.137 -0.076 0.007 0.006 0.004 0.006 0.006 7 6.754 1.847 -0.028 1.631 1.907 1.661 -0.076 -0.140 -0.077 0.007 0.006 0.004 0.006 0.006 8 6.744 1.847 -0.026 1.628 1.903 1.650 -0.076 -0.137 -0.075 0.007 0.006 0.004 0.006 0.007 9 6.698 1.822 -0.013 1.728 1.646 1.731 -0.086 -0.071 -0.087 0.006 0.005 0.003 0.005 0.007 10 6.752 1.846 -0.027 1.656 1.913 1.628 -0.079 -0.141 -0.073 0.006 0.006 0.004 0.006 0.006 11 6.744 1.854 -0.029 1.666 1.888 1.621 -0.076 -0.136 -0.075 0.006 0.006 0.004 0.006 0.006 12 6.837 1.852 -0.042 1.854 1.703 1.755 -0.133 -0.088 -0.098 0.009 0.009 0.005 0.004 0.007 25 6.808 1.858 -0.042 1.760 1.759 1.750 -0.103 -0.109 -0.100 0.007 0.008 0.006 0.008 0.006 26 6.810 1.859 -0.043 1.757 1.765 1.751 -0.102 -0.111 -0.101 0.007 0.008 0.006 0.008 0.007 27 6.815 1.858 -0.043 1.773 1.750 1.757 -0.106 -0.107 -0.101 0.007 0.008 0.006 0.008 0.007 28 6.811 1.858 -0.043 1.752 1.772 1.750 -0.101 -0.112 -0.102 0.007 0.008 0.006 0.008 0.007 29 6.831 1.859 -0.046 1.781 1.757 1.764 -0.109 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 30 6.805 1.858 -0.042 1.758 1.742 1.766 -0.102 -0.105 -0.104 0.006 0.007 0.006 0.008 0.007 31 6.812 1.859 -0.043 1.758 1.767 1.750 -0.102 -0.112 -0.101 0.007 0.008 0.006 0.008 0.007 32 6.819 1.858 -0.044 1.767 1.751 1.767 -0.105 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 33 6.813 1.859 -0.043 1.760 1.767 1.749 -0.102 -0.112 -0.101 0.007 0.008 0.006 0.008 0.007 34 6.814 1.862 -0.044 1.772 1.732 1.770 -0.105 -0.103 -0.105 0.007 0.008 0.006 0.008 0.007 35 6.809 1.859 -0.043 1.757 1.763 1.752 -0.102 -0.111 -0.101 0.007 0.008 0.006 0.008 0.007 36 6.814 1.858 -0.043 1.752 1.772 1.754 -0.102 -0.112 -0.101 0.007 0.008 0.006 0.008 0.007 49 6.825 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 50 6.823 1.854 -0.042 1.770 1.756 1.766 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 51 6.842 1.854 -0.044 1.779 1.765 1.774 -0.109 -0.104 -0.109 0.007 0.008 0.006 0.008 0.007 52 6.824 1.854 -0.042 1.770 1.757 1.765 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 53 6.832 1.854 -0.043 1.772 1.762 1.771 -0.107 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 54 6.823 1.854 -0.042 1.770 1.756 1.765 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 55 6.826 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 56 6.828 1.855 -0.043 1.768 1.763 1.768 -0.106 -0.108 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.826 1.855 -0.043 1.766 1.761 1.768 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 58 6.837 1.856 -0.044 1.771 1.767 1.774 -0.108 -0.107 -0.108 0.007 0.008 0.006 0.008 0.007 59 6.829 1.855 -0.043 1.768 1.766 1.768 -0.106 -0.108 -0.106 0.007 0.008 0.006 0.008 0.007 60 6.840 1.855 -0.045 1.773 1.768 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 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.768 -0.108 -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 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.041 1.766 1.748 1.769 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.766 1.747 1.769 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.041 1.766 1.748 1.769 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.747 1.768 -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 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 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 11.157 0.340 0.238 1.963 1.977 1.967 1.978 1.957 0.009 0.008 0.010 0.007 0.009 0.233 0.235 0.225 14 11.126 0.303 0.260 1.955 1.974 1.960 1.973 1.947 0.011 0.009 0.011 0.009 0.011 0.232 0.236 0.234 15 11.160 0.359 0.229 1.966 1.976 1.968 1.979 1.962 0.008 0.008 0.009 0.007 0.008 0.233 0.234 0.212 16 11.140 0.310 0.258 1.954 1.975 1.965 1.974 1.952 0.010 0.008 0.010 0.009 0.010 0.231 0.236 0.237 17 11.175 0.330 0.262 1.973 1.971 1.969 1.979 1.968 0.007 0.008 0.008 0.006 0.006 0.237 0.236 0.214 18 11.180 0.371 0.230 1.960 1.982 1.969 1.977 1.970 0.007 0.006 0.009 0.008 0.008 0.196 0.235 0.252 19 11.138 0.314 0.253 1.951 1.975 1.963 1.973 1.957 0.010 0.009 0.011 0.009 0.011 0.235 0.236 0.232 20 11.169 0.327 0.263 1.969 1.977 1.970 1.975 1.971 0.006 0.007 0.008 0.007 0.007 0.231 0.237 0.214 21 11.133 0.312 0.252 1.949 1.975 1.963 1.973 1.959 0.010 0.009 0.011 0.009 0.011 0.233 0.235 0.232 22 11.196 0.328 0.299 1.975 1.976 1.965 1.972 1.976 0.005 0.007 0.008 0.008 0.006 0.210 0.233 0.228 23 11.128 0.307 0.257 1.952 1.973 1.961 1.973 1.951 0.011 0.009 0.011 0.010 0.011 0.233 0.235 0.232 24 11.148 0.319 0.250 1.964 1.974 1.966 1.976 1.951 0.009 0.008 0.010 0.008 0.009 0.232 0.236 0.236 37 11.172 0.341 0.234 1.975 1.979 1.973 1.979 1.972 0.006 0.005 0.007 0.005 0.006 0.231 0.226 0.233 38 11.168 0.334 0.238 1.972 1.979 1.971 1.979 1.973 0.006 0.005 0.007 0.005 0.007 0.233 0.226 0.232 39 11.142 0.287 0.262 1.975 1.979 1.970 1.979 1.973 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.232 40 11.172 0.344 0.233 1.972 1.979 1.972 1.979 1.973 0.006 0.005 0.007 0.005 0.006 0.234 0.226 0.230 41 11.164 0.318 0.247 1.974 1.979 1.972 1.979 1.973 0.006 0.005 0.006 0.005 0.006 0.230 0.229 0.233 42 11.171 0.342 0.234 1.973 1.979 1.972 1.979 1.973 0.006 0.005 0.007 0.005 0.006 0.234 0.226 0.230 43 11.168 0.336 0.237 1.974 1.979 1.971 1.978 1.974 0.006 0.005 0.007 0.006 0.006 0.231 0.224 0.234 44 11.167 0.328 0.242 1.975 1.979 1.972 1.979 1.973 0.006 0.005 0.007 0.005 0.006 0.232 0.226 0.232 45 11.162 0.321 0.246 1.973 1.979 1.972 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.229 0.226 0.235 46 11.155 0.293 0.261 1.974 1.979 1.971 1.979 1.975 0.005 0.005 0.006 0.005 0.005 0.232 0.232 0.233 47 11.169 0.335 0.238 1.973 1.979 1.972 1.978 1.974 0.006 0.005 0.007 0.006 0.006 0.230 0.225 0.235 48 11.157 0.295 0.263 1.973 1.979 1.970 1.979 1.973 0.006 0.005 0.006 0.005 0.006 0.233 0.232 0.232 61 11.166 0.322 0.242 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.232 62 11.167 0.320 0.244 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.230 0.232 63 11.166 0.321 0.243 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 11.166 0.318 0.245 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 0.322 0.242 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.232 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 11.169 0.333 0.236 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.228 0.229 68 11.173 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 0.337 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.229 0.230 70 11.171 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 0.228 0.231 71 11.171 0.338 0.233 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.231 0.228 0.229 72 11.171 0.338 0.233 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.230 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 87 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 88 11.169 0.320 0.245 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 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 0.228 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 0.229 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 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.018 0.698 0.030 0.217 0.217 0.234 0.071 0.066 0.076 0.104 0.067 0.079 0.059 0.101 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1275 MB siesta: ============================== Begin CG move = 14 ============================== outcoor: Atomic coordinates (fractional): 0.47676586 0.42431366 0.37729235 1 1 O 0.48433090 0.91898334 0.37348255 1 2 O 0.98530083 0.16876387 0.37437697 1 3 O 0.98168078 0.67194689 0.37629168 1 4 O 0.65064279 0.17109415 0.37391569 1 5 O 0.65248243 0.67270846 0.37460824 1 6 O 0.81610821 0.42274969 0.37416855 1 7 O 0.81720733 0.92151428 0.37327624 1 8 O 0.15929300 0.42952653 0.38174824 1 9 O 0.15082638 0.91865054 0.37372780 1 10 O 0.31742278 0.16518006 0.37491638 1 11 O 0.30653719 0.64528900 0.38234215 1 12 O 0.64870581 0.33826730 0.36505915 2 13 Zn 0.65184462 0.83792850 0.36427623 2 14 Zn 0.97798094 0.33358696 0.36446749 2 15 Zn 0.98312587 0.83788200 0.36467882 2 16 Zn 0.32608515 0.32883015 0.36213690 2 17 Zn 0.31763343 0.83491151 0.36504675 2 18 Zn 0.48545411 0.08678693 0.36405450 2 19 Zn 0.49087921 0.58816853 0.36292557 2 20 Zn 0.15047553 0.08631939 0.36395642 2 21 Zn 0.13883049 0.60610922 0.35889852 2 22 Zn 0.81731767 0.08785717 0.36409990 2 23 Zn 0.81740151 0.58820237 0.36405098 2 24 Zn 0.64967103 0.32975452 0.32192014 1 25 O 0.65072008 0.82827619 0.32142832 1 26 O 0.98673931 0.33072119 0.32232605 1 27 O 0.98542749 0.82767654 0.32162027 1 28 O 0.31658627 0.33012711 0.32103221 1 29 O 0.31697254 0.82548598 0.32252506 1 30 O 0.48387115 0.08115346 0.32091199 1 31 O 0.48312086 0.58071053 0.32107603 1 32 O 0.15132219 0.08122839 0.32097479 1 33 O 0.15250459 0.57893388 0.31687758 1 34 O 0.81785579 0.08119814 0.32099804 1 35 O 0.81832738 0.58042053 0.32106963 1 36 O 0.81772420 0.41248992 0.30905750 2 37 Zn 0.81773879 0.91264653 0.30912096 2 38 Zn 0.15038192 0.40921019 0.30752343 2 39 Zn 0.15105283 0.91302716 0.30909640 2 40 Zn 0.48485532 0.41264976 0.30850206 2 41 Zn 0.48432734 0.91272050 0.30915940 2 42 Zn 0.65100656 0.16295302 0.30763257 2 43 Zn 0.65202791 0.66331122 0.30746917 2 44 Zn 0.31762445 0.16206734 0.30737878 2 45 Zn 0.32119479 0.66448087 0.30647799 2 46 Zn 0.98447022 0.16307739 0.30776093 2 47 Zn 0.98009660 0.66457118 0.30676558 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 0.26671484 0.52409908 0.40057812 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 -4.8977 D Electric field for dipole correction = 0.000000 -0.000000 0.001354 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117978.8573 -117978.8126 -117978.8870 0.2296 -4.9055 Dipole moment in unit cell = -0.0000 0.0000 -49.8959 D Electric field for dipole correction = 0.000000 -0.000000 0.013791 Ry/Bohr/e siesta: 2 -118389.8597 -117969.9959 -117970.0942 5.8360 -2.9684 Dipole moment in unit cell = -0.0000 0.0000 -5.3633 D Electric field for dipole correction = 0.000000 -0.000000 0.001482 Ry/Bohr/e siesta: 3 -117978.7723 -117978.7921 -117978.9382 0.1383 -4.8884 Dipole moment in unit cell = -0.0000 0.0000 -5.5858 D Electric field for dipole correction = 0.000000 -0.000000 0.001544 Ry/Bohr/e siesta: 4 -117978.7552 -117978.7798 -117978.8633 0.1070 -4.8808 Dipole moment in unit cell = -0.0000 0.0000 -5.9217 D Electric field for dipole correction = 0.000000 -0.000000 0.001637 Ry/Bohr/e siesta: 5 -117978.7424 -117978.7584 -117978.8358 0.0637 -4.8731 Dipole moment in unit cell = -0.0000 0.0000 -6.0013 D Electric field for dipole correction = 0.000000 -0.000000 0.001659 Ry/Bohr/e siesta: 6 -117978.7383 -117978.7509 -117978.8237 0.0443 -4.8806 Dipole moment in unit cell = -0.0000 0.0000 -5.9511 D Electric field for dipole correction = 0.000000 -0.000000 0.001645 Ry/Bohr/e siesta: 7 -117978.7304 -117978.7430 -117978.8154 0.0298 -4.9231 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: 8 -117978.7298 -117978.7394 -117978.8143 0.0275 -4.9275 Dipole moment in unit cell = -0.0000 0.0000 -6.0799 D Electric field for dipole correction = 0.000000 -0.000000 0.001680 Ry/Bohr/e siesta: 9 -117978.7302 -117978.7241 -117978.7994 0.0229 -4.9201 Dipole moment in unit cell = -0.0000 0.0000 -6.1080 D Electric field for dipole correction = 0.000000 -0.000000 0.001688 Ry/Bohr/e siesta: 10 -117978.7300 -117978.7091 -117978.7823 0.0221 -4.9306 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: 11 -117978.7288 -117978.6927 -117978.7667 0.0110 -4.9129 Dipole moment in unit cell = -0.0000 0.0000 -6.0773 D Electric field for dipole correction = 0.000000 -0.000000 0.001680 Ry/Bohr/e siesta: 12 -117978.7288 -117978.6916 -117978.7657 0.0081 -4.9032 Dipole moment in unit cell = -0.0000 0.0000 -6.0827 D Electric field for dipole correction = 0.000000 -0.000000 0.001681 Ry/Bohr/e siesta: 13 -117978.7286 -117978.6816 -117978.7558 0.0042 -4.9088 Dipole moment in unit cell = -0.0000 0.0000 -6.0747 D Electric field for dipole correction = 0.000000 -0.000000 0.001679 Ry/Bohr/e siesta: 14 -117978.7285 -117978.6829 -117978.7571 0.0037 -4.9098 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: 15 -117978.7281 -117978.6880 -117978.7623 0.0024 -4.9144 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: 16 -117978.7282 -117978.6922 -117978.7667 0.0018 -4.9155 Dipole moment in unit cell = -0.0000 0.0000 -6.0214 D Electric field for dipole correction = 0.000000 -0.000000 0.001664 Ry/Bohr/e siesta: 17 -117978.7283 -117978.6942 -117978.7686 0.0013 -4.9138 Dipole moment in unit cell = -0.0000 0.0000 -6.0247 D Electric field for dipole correction = 0.000000 -0.000000 0.001665 Ry/Bohr/e siesta: 18 -117978.7282 -117978.7022 -117978.7765 0.0014 -4.9136 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: 19 -117978.7283 -117978.7039 -117978.7781 0.0014 -4.9125 Dipole moment in unit cell = -0.0000 0.0000 -6.0243 D Electric field for dipole correction = 0.000000 -0.000000 0.001665 Ry/Bohr/e siesta: 20 -117978.7283 -117978.7126 -117978.7869 0.0007 -4.9124 Dipole moment in unit cell = -0.0000 0.0000 -6.0255 D Electric field for dipole correction = 0.000000 -0.000000 0.001665 Ry/Bohr/e siesta: 21 -117978.7282 -117978.7136 -117978.7879 0.0006 -4.9120 Dipole moment in unit cell = -0.0000 0.0000 -6.0235 D Electric field for dipole correction = 0.000000 -0.000000 0.001665 Ry/Bohr/e siesta: 22 -117978.7282 -117978.7160 -117978.7902 0.0005 -4.9124 Dipole moment in unit cell = -0.0000 0.0000 -6.0230 D Electric field for dipole correction = 0.000000 -0.000000 0.001665 Ry/Bohr/e siesta: 23 -117978.7283 -117978.7169 -117978.7911 0.0005 -4.9124 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: E_KS(eV) = -117978.7179 siesta: Atomic forces (eV/Ang): 1 -0.916261 0.461759 0.765322 2 -0.204814 -0.223218 0.096363 3 -0.010541 0.115024 0.021707 4 0.254052 -0.139424 0.062419 5 -0.039209 0.002766 0.045631 6 -0.358065 -0.218570 0.018473 7 0.081131 -0.178124 0.029091 8 -0.003339 0.043964 0.093160 9 0.093995 0.060251 0.006539 10 0.228271 -0.226056 0.071898 11 0.027239 0.417697 -0.060672 12 0.866515 2.200268 -0.651140 13 0.282193 -0.045488 0.371179 14 -0.045065 -0.049547 0.092603 15 -0.025798 0.223973 0.464432 16 -0.003955 -0.004037 0.256773 17 -0.221724 -0.482919 0.303617 18 0.027371 0.537871 0.365457 19 -0.117748 -0.059847 0.103096 20 0.641622 0.029831 0.046360 21 0.086365 -0.062968 0.120114 22 -0.677728 -0.316278 -1.410334 23 0.039201 0.105303 0.060313 24 -0.031915 0.111323 0.150506 25 -0.032993 0.063216 0.213144 26 0.012586 0.045316 0.065880 27 -0.069842 -0.056658 0.128331 28 -0.055965 0.076999 0.138673 29 0.090380 -0.035597 0.191474 30 0.042422 -0.024052 0.284695 31 0.032184 -0.025374 0.094143 32 0.041052 0.042115 0.349413 33 -0.011311 -0.014432 0.085760 34 -0.129263 0.389461 1.580456 35 -0.007533 -0.000898 0.083896 36 -0.080911 0.034507 0.145322 37 -0.020542 -0.093463 0.168038 38 0.061608 0.013428 0.108732 39 -0.004536 0.058916 0.173555 40 0.047252 -0.109454 0.154408 41 0.014092 -0.052197 0.052150 42 -0.099651 -0.030324 0.146108 43 -0.006761 0.030945 0.129870 44 -0.052704 -0.126606 0.148106 45 0.025256 0.038218 0.129145 46 -0.059639 -0.089046 0.183916 47 -0.020076 0.025236 0.122647 48 0.046862 -0.093016 0.349590 49 0.023674 -0.019352 0.060750 50 0.007484 -0.030121 0.010612 51 0.000691 -0.057180 -0.692254 52 0.050057 -0.031781 0.064681 53 -0.024248 0.036226 -0.140273 54 -0.055283 -0.052057 0.085816 55 -0.005462 0.046276 0.013656 56 -0.025965 -0.020966 0.014979 57 0.010484 0.071668 -0.011438 58 -0.037464 0.028932 -0.500623 59 -0.010854 0.063031 -0.068137 60 0.064849 0.059521 -0.520506 61 -0.024072 -0.020193 0.032975 62 -0.021037 -0.030095 -0.031209 63 0.025337 -0.008840 0.019119 64 0.036560 -0.010415 -0.076731 65 0.007418 -0.021830 0.013857 66 -0.008666 0.004927 0.034803 67 0.017477 -0.044581 -0.162650 68 0.000136 0.047586 -0.152914 69 -0.042385 -0.037067 -0.161068 70 -0.014855 0.038276 -0.101728 71 0.027686 -0.038173 -0.113075 72 0.017214 0.039421 -0.090537 73 0.003775 0.007901 -0.027515 74 -0.000449 0.009994 -0.009269 75 -0.000883 0.006519 -0.019913 76 0.000389 0.008937 -0.001115 77 0.001654 0.007341 -0.021728 78 0.005156 0.007688 0.002171 79 0.000655 0.006571 0.025574 80 -0.001243 -0.010581 0.020305 81 0.003116 0.005083 0.015026 82 0.004223 -0.008025 0.017900 83 -0.001239 0.005729 0.020360 84 -0.001387 -0.010868 0.026099 85 -0.001296 0.033191 0.081316 86 -0.002554 0.039731 0.074687 87 -0.001467 0.037871 0.087396 88 -0.000717 0.040167 0.076456 89 0.000724 0.031109 0.090799 90 0.000311 0.037281 0.081981 91 -0.001214 -0.021492 -0.108765 92 -0.001041 -0.015549 -0.113152 93 -0.000351 -0.021169 -0.109923 94 0.000971 -0.016337 -0.111054 95 0.000695 -0.021471 -0.115211 96 -0.000501 -0.010517 -0.109851 97 -0.000007 0.022941 0.158168 98 0.000378 0.020088 0.161391 99 0.000376 0.023313 0.158051 100 0.001087 0.020671 0.161408 101 0.000156 0.021986 0.157685 102 0.000135 0.020354 0.160583 103 0.002428 -0.017004 0.018615 104 0.002233 -0.019727 0.018245 105 -0.001783 -0.016645 0.017002 106 -0.001163 -0.018787 0.016048 107 -0.000310 -0.014991 0.019220 108 0.000068 -0.017886 0.019722 109 0.000410 -0.169918 -0.169895 110 0.000913 -0.168545 -0.172160 111 -0.000337 -0.168988 -0.170196 112 -0.000231 -0.167726 -0.172316 113 -0.001133 -0.168071 -0.170872 114 -0.001577 -0.168559 -0.172191 115 -0.001067 0.068118 -0.203867 116 -0.001579 0.071185 -0.203907 117 -0.000163 0.068038 -0.202562 118 -0.000536 0.069000 -0.204600 119 0.000955 0.065569 -0.204782 120 0.000264 0.070584 -0.203439 121 -0.000273 0.067199 -0.341539 122 -0.000414 0.066131 -0.338674 123 0.000061 0.068225 -0.336111 124 0.000447 0.067091 -0.335445 125 0.000073 0.066710 -0.349333 126 0.000150 0.064694 -0.349891 127 -0.000045 -0.030041 -0.205483 128 -0.000024 -0.030627 -0.207786 129 0.000032 -0.030843 -0.210403 130 0.000003 -0.031052 -0.209958 131 0.000022 -0.028886 -0.197185 132 -0.000050 -0.029025 -0.196175 133 0.627818 -2.644420 -0.150462 ---------------------------------------- Tot 0.387178 -0.466732 -0.562053 ---------------------------------------- Max 2.644420 Res 0.259473 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 2.644420 constrained Stress-tensor-Voigt (kbar): -21.27 -21.57 -14.16 -0.45 0.54 -0.55 (Free)E + p*V (eV/cell) -117915.9244 Target enthalpy (eV/cell) -117978.7921 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 6.722 1.864 -0.033 1.687 1.786 1.658 -0.080 -0.110 -0.078 0.006 0.006 0.004 0.005 0.007 2 6.752 1.847 -0.027 1.649 1.913 1.633 -0.079 -0.140 -0.073 0.006 0.006 0.004 0.006 0.006 3 6.749 1.850 -0.028 1.645 1.906 1.638 -0.075 -0.139 -0.077 0.006 0.006 0.004 0.006 0.007 4 6.754 1.866 -0.034 1.659 1.869 1.652 -0.080 -0.134 -0.074 0.006 0.007 0.005 0.006 0.006 5 6.740 1.848 -0.026 1.635 1.908 1.635 -0.075 -0.138 -0.075 0.006 0.006 0.004 0.006 0.007 6 6.752 1.850 -0.029 1.632 1.893 1.666 -0.076 -0.137 -0.076 0.007 0.006 0.004 0.006 0.006 7 6.754 1.847 -0.028 1.631 1.908 1.661 -0.076 -0.141 -0.077 0.007 0.006 0.004 0.006 0.006 8 6.744 1.847 -0.026 1.628 1.904 1.649 -0.076 -0.137 -0.075 0.007 0.006 0.004 0.006 0.007 9 6.713 1.826 -0.017 1.737 1.647 1.741 -0.089 -0.072 -0.089 0.006 0.005 0.004 0.006 0.008 10 6.752 1.846 -0.027 1.656 1.913 1.628 -0.079 -0.141 -0.073 0.006 0.006 0.004 0.006 0.006 11 6.744 1.854 -0.029 1.666 1.889 1.622 -0.076 -0.136 -0.074 0.006 0.006 0.004 0.006 0.006 12 6.812 1.849 -0.040 1.834 1.693 1.752 -0.126 -0.085 -0.098 0.009 0.009 0.005 0.004 0.007 25 6.808 1.858 -0.042 1.760 1.761 1.750 -0.103 -0.109 -0.100 0.007 0.008 0.006 0.008 0.007 26 6.811 1.859 -0.043 1.757 1.766 1.751 -0.102 -0.111 -0.101 0.007 0.008 0.006 0.008 0.007 27 6.816 1.858 -0.043 1.773 1.751 1.757 -0.106 -0.107 -0.102 0.007 0.008 0.006 0.008 0.007 28 6.811 1.858 -0.043 1.752 1.773 1.750 -0.101 -0.112 -0.102 0.007 0.008 0.006 0.008 0.007 29 6.832 1.859 -0.046 1.782 1.758 1.765 -0.109 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 30 6.806 1.858 -0.042 1.758 1.744 1.766 -0.102 -0.105 -0.105 0.006 0.007 0.006 0.008 0.007 31 6.812 1.859 -0.043 1.758 1.768 1.750 -0.102 -0.112 -0.101 0.007 0.008 0.006 0.008 0.007 32 6.820 1.858 -0.044 1.767 1.753 1.767 -0.105 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 33 6.813 1.859 -0.043 1.759 1.768 1.749 -0.102 -0.112 -0.101 0.007 0.008 0.006 0.008 0.007 34 6.815 1.862 -0.044 1.770 1.734 1.770 -0.104 -0.103 -0.105 0.007 0.008 0.006 0.008 0.007 35 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 36 6.814 1.858 -0.043 1.752 1.773 1.754 -0.102 -0.112 -0.101 0.007 0.008 0.006 0.008 0.007 49 6.825 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 50 6.823 1.854 -0.042 1.770 1.756 1.766 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 51 6.841 1.854 -0.044 1.778 1.766 1.773 -0.109 -0.104 -0.109 0.007 0.008 0.006 0.008 0.007 52 6.824 1.854 -0.042 1.770 1.757 1.765 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 53 6.832 1.854 -0.043 1.771 1.762 1.770 -0.107 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 54 6.824 1.854 -0.042 1.770 1.756 1.765 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 55 6.826 1.855 -0.043 1.766 1.763 1.767 -0.105 -0.108 -0.105 0.007 0.008 0.006 0.008 0.007 56 6.828 1.855 -0.043 1.767 1.763 1.768 -0.106 -0.108 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.826 1.855 -0.043 1.766 1.761 1.768 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 58 6.836 1.856 -0.044 1.771 1.767 1.773 -0.108 -0.107 -0.108 0.007 0.008 0.006 0.008 0.007 59 6.829 1.855 -0.043 1.768 1.765 1.768 -0.106 -0.108 -0.106 0.007 0.008 0.006 0.008 0.007 60 6.840 1.855 -0.045 1.773 1.768 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 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.766 1.748 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 1.769 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.766 1.747 1.769 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.041 1.766 1.748 1.769 -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 1.768 -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 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.156 0.339 0.239 1.962 1.976 1.967 1.978 1.957 0.009 0.008 0.010 0.008 0.009 0.233 0.235 0.226 14 11.125 0.302 0.260 1.955 1.974 1.960 1.973 1.947 0.011 0.009 0.011 0.009 0.011 0.232 0.237 0.234 15 11.162 0.362 0.229 1.966 1.976 1.969 1.979 1.963 0.008 0.008 0.009 0.007 0.008 0.233 0.234 0.211 16 11.139 0.310 0.258 1.954 1.975 1.965 1.974 1.952 0.010 0.008 0.010 0.009 0.010 0.231 0.236 0.237 17 11.175 0.331 0.261 1.973 1.971 1.969 1.979 1.968 0.007 0.008 0.008 0.006 0.006 0.237 0.236 0.214 18 11.181 0.373 0.228 1.960 1.982 1.969 1.977 1.970 0.007 0.006 0.009 0.008 0.008 0.196 0.234 0.251 19 11.137 0.313 0.254 1.951 1.975 1.963 1.973 1.956 0.010 0.009 0.011 0.009 0.011 0.235 0.236 0.232 20 11.171 0.330 0.260 1.969 1.977 1.970 1.975 1.971 0.006 0.007 0.008 0.007 0.007 0.231 0.237 0.216 21 11.132 0.310 0.254 1.949 1.975 1.962 1.973 1.958 0.010 0.009 0.011 0.009 0.011 0.234 0.235 0.232 22 11.195 0.326 0.299 1.975 1.976 1.965 1.972 1.976 0.005 0.007 0.008 0.008 0.006 0.209 0.233 0.231 23 11.128 0.307 0.257 1.952 1.973 1.962 1.973 1.950 0.011 0.009 0.011 0.010 0.011 0.233 0.235 0.232 24 11.146 0.316 0.251 1.963 1.974 1.966 1.976 1.950 0.009 0.008 0.010 0.008 0.009 0.232 0.236 0.236 37 11.171 0.339 0.235 1.975 1.979 1.973 1.979 1.972 0.006 0.005 0.007 0.005 0.006 0.231 0.226 0.232 38 11.167 0.333 0.239 1.972 1.979 1.971 1.979 1.972 0.006 0.005 0.007 0.005 0.007 0.233 0.226 0.232 39 11.140 0.284 0.264 1.975 1.979 1.970 1.979 1.972 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.232 40 11.171 0.342 0.234 1.972 1.979 1.972 1.979 1.973 0.006 0.005 0.007 0.005 0.006 0.234 0.226 0.230 41 11.163 0.317 0.248 1.974 1.980 1.972 1.979 1.973 0.006 0.005 0.006 0.005 0.006 0.230 0.229 0.233 42 11.170 0.340 0.235 1.973 1.979 1.972 1.979 1.973 0.006 0.005 0.007 0.005 0.006 0.234 0.226 0.230 43 11.167 0.334 0.238 1.974 1.979 1.971 1.978 1.974 0.006 0.005 0.007 0.006 0.006 0.231 0.224 0.234 44 11.167 0.327 0.242 1.975 1.979 1.972 1.979 1.973 0.006 0.005 0.007 0.005 0.006 0.232 0.226 0.232 45 11.161 0.320 0.246 1.973 1.979 1.972 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.228 0.226 0.235 46 11.153 0.292 0.262 1.974 1.979 1.971 1.979 1.975 0.006 0.005 0.006 0.005 0.005 0.232 0.232 0.232 47 11.168 0.333 0.239 1.973 1.979 1.972 1.978 1.974 0.006 0.005 0.007 0.006 0.006 0.230 0.225 0.235 48 11.156 0.295 0.263 1.973 1.979 1.970 1.979 1.973 0.006 0.005 0.006 0.005 0.006 0.233 0.232 0.232 61 11.166 0.322 0.242 1.976 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.232 62 11.167 0.320 0.244 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.230 0.232 63 11.165 0.321 0.243 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 11.166 0.318 0.245 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 0.322 0.242 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.232 66 11.154 0.310 0.248 1.976 1.979 1.974 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.224 0.231 67 11.169 0.333 0.236 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.228 0.229 68 11.173 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 0.337 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.229 0.230 70 11.171 0.337 0.234 1.976 1.980 1.973 1.979 1.976 0.006 0.005 0.007 0.005 0.006 0.230 0.228 0.231 71 11.171 0.338 0.233 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.231 0.228 0.229 72 11.171 0.338 0.233 1.976 1.980 1.973 1.979 1.976 0.006 0.005 0.007 0.005 0.006 0.230 0.228 0.230 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 87 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 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 0.005 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 0.228 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 0.229 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 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.035 0.728 0.029 0.218 0.221 0.231 0.073 0.065 0.072 0.100 0.064 0.079 0.057 0.099 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 4. Mean atomic displacement = 0.0236 * Maximum dynamic memory allocated = 1279 MB siesta: ============================== Begin CG move = 15 ============================== outcoor: Atomic coordinates (fractional): 0.47356709 0.42574690 0.37808775 1 1 O 0.48332799 0.91801822 0.37363246 1 2 O 0.98521997 0.16908618 0.37452631 1 3 O 0.98275867 0.67154257 0.37654423 1 4 O 0.65054712 0.17126155 0.37402489 1 5 O 0.65104437 0.67206160 0.37474291 1 6 O 0.81635242 0.42210313 0.37432216 1 7 O 0.81719343 0.92169764 0.37340732 1 8 O 0.15782168 0.42812873 0.38173593 1 9 O 0.15185813 0.91764275 0.37387061 1 10 O 0.31759534 0.16634309 0.37502360 1 11 O 0.30849075 0.64881094 0.38265724 1 12 O 0.64944388 0.33815584 0.36540846 2 13 Zn 0.65178396 0.83788746 0.36434753 2 14 Zn 0.97818978 0.33436118 0.36485873 2 15 Zn 0.98298726 0.83794907 0.36489181 2 16 Zn 0.32512981 0.32738842 0.36238187 2 17 Zn 0.31769598 0.83581314 0.36543084 2 18 Zn 0.48519469 0.08656166 0.36413336 2 19 Zn 0.49271168 0.58836174 0.36303853 2 20 Zn 0.15070767 0.08600702 0.36402856 2 21 Zn 0.13640216 0.60570474 0.35810156 2 22 Zn 0.81736074 0.08823998 0.36415070 2 23 Zn 0.81732145 0.58859667 0.36415732 2 24 Zn 0.64947449 0.33000044 0.32217709 1 25 O 0.65072750 0.82837380 0.32153147 1 26 O 0.98647852 0.33057784 0.32254459 1 27 O 0.98532378 0.82782741 0.32179695 1 28 O 0.31700940 0.32998693 0.32116678 1 29 O 0.31705508 0.82521007 0.32287930 1 30 O 0.48393398 0.08107845 0.32102274 1 31 O 0.48328305 0.58077866 0.32137607 1 32 O 0.15129341 0.08119664 0.32108000 1 33 O 0.15202590 0.58024270 0.31767252 1 34 O 0.81785559 0.08121241 0.32111237 1 35 O 0.81803822 0.58045982 0.32122784 1 36 O 0.81768518 0.41219580 0.30915838 2 37 Zn 0.81800468 0.91265392 0.30919249 2 38 Zn 0.15023705 0.40897016 0.30746661 2 39 Zn 0.15121163 0.91269462 0.30919151 2 40 Zn 0.48494900 0.41248599 0.30846155 2 41 Zn 0.48394496 0.91261459 0.30926016 2 42 Zn 0.65097434 0.16309471 0.30771008 2 43 Zn 0.65197668 0.66297169 0.30755170 2 44 Zn 0.31769224 0.16214104 0.30742682 2 45 Zn 0.32130424 0.66441213 0.30648132 2 46 Zn 0.98442485 0.16322754 0.30783056 2 47 Zn 0.97997002 0.66440454 0.30689957 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 0.27256077 0.52064557 0.39977264 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 -7.9090 D Electric field for dipole correction = 0.000000 -0.000000 0.002186 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117979.4052 -117978.8199 -117978.8942 0.1623 -4.8483 Dipole moment in unit cell = 0.0000 -0.0000 10.9954 D Electric field for dipole correction = -0.000000 0.000000 -0.003039 Ry/Bohr/e siesta: 2 -118011.8130 -117977.0784 -117977.1494 1.1437 -3.0111 Dipole moment in unit cell = -0.0000 0.0000 -7.2252 D Electric field for dipole correction = 0.000000 -0.000000 0.001997 Ry/Bohr/e siesta: 3 -117979.2869 -117978.8371 -117978.9545 0.0668 -4.9184 Dipole moment in unit cell = -0.0000 0.0000 -6.7692 D Electric field for dipole correction = 0.000000 -0.000000 0.001871 Ry/Bohr/e siesta: 4 -117979.2581 -117978.8466 -117978.9179 0.0605 -4.9466 Dipole moment in unit cell = -0.0000 0.0000 -6.7027 D Electric field for dipole correction = 0.000000 -0.000000 0.001853 Ry/Bohr/e siesta: 5 -117979.2536 -117978.8506 -117978.9253 0.0593 -4.9497 Dipole moment in unit cell = -0.0000 0.0000 -6.4882 D Electric field for dipole correction = 0.000000 -0.000000 0.001793 Ry/Bohr/e siesta: 6 -117979.2347 -117978.8735 -117978.9483 0.0535 -4.9536 Dipole moment in unit cell = -0.0000 0.0000 -6.2442 D Electric field for dipole correction = 0.000000 -0.000000 0.001726 Ry/Bohr/e siesta: 7 -117979.2202 -117978.9094 -117978.9840 0.0436 -4.9467 Dipole moment in unit cell = -0.0000 0.0000 -6.2085 D Electric field for dipole correction = 0.000000 -0.000000 0.001716 Ry/Bohr/e siesta: 8 -117979.2143 -117978.9414 -117979.0177 0.0353 -4.9276 Dipole moment in unit cell = -0.0000 0.0000 -6.0870 D Electric field for dipole correction = 0.000000 -0.000000 0.001682 Ry/Bohr/e siesta: 9 -117979.2139 -117978.9646 -117979.0403 0.0287 -4.9226 Dipole moment in unit cell = -0.0000 0.0000 -6.1179 D Electric field for dipole correction = 0.000000 -0.000000 0.001691 Ry/Bohr/e siesta: 10 -117979.2154 -117978.9970 -117979.0736 0.0229 -4.9094 Dipole moment in unit cell = -0.0000 0.0000 -6.0848 D Electric field for dipole correction = 0.000000 -0.000000 0.001682 Ry/Bohr/e siesta: 11 -117979.2155 -117979.0176 -117979.0920 0.0196 -4.9107 Dipole moment in unit cell = -0.0000 0.0000 -6.0567 D Electric field for dipole correction = 0.000000 -0.000000 0.001674 Ry/Bohr/e siesta: 12 -117979.2150 -117979.1017 -117979.1760 0.0201 -4.9132 Dipole moment in unit cell = -0.0000 0.0000 -6.1074 D Electric field for dipole correction = 0.000000 -0.000000 0.001688 Ry/Bohr/e siesta: 13 -117979.2141 -117979.1257 -117979.2000 0.0174 -4.9183 Dipole moment in unit cell = -0.0000 0.0000 -6.1042 D Electric field for dipole correction = 0.000000 -0.000000 0.001687 Ry/Bohr/e siesta: 14 -117979.2135 -117979.1642 -117979.2382 0.0067 -4.9246 Dipole moment in unit cell = -0.0000 0.0000 -6.1259 D Electric field for dipole correction = 0.000000 -0.000000 0.001693 Ry/Bohr/e siesta: 15 -117979.2129 -117979.1697 -117979.2436 0.0063 -4.9272 Dipole moment in unit cell = -0.0000 0.0000 -6.1329 D Electric field for dipole correction = 0.000000 -0.000000 0.001695 Ry/Bohr/e siesta: 16 -117979.2123 -117979.1798 -117979.2539 0.0035 -4.9267 Dipole moment in unit cell = -0.0000 0.0000 -6.1458 D Electric field for dipole correction = 0.000000 -0.000000 0.001699 Ry/Bohr/e siesta: 17 -117979.2115 -117979.1863 -117979.2605 0.0047 -4.9282 Dipole moment in unit cell = -0.0000 0.0000 -6.1701 D Electric field for dipole correction = 0.000000 -0.000000 0.001705 Ry/Bohr/e siesta: 18 -117979.2106 -117979.1942 -117979.2686 0.0037 -4.9266 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: 19 -117979.2106 -117979.1957 -117979.2704 0.0035 -4.9265 Dipole moment in unit cell = -0.0000 0.0000 -6.1567 D Electric field for dipole correction = 0.000000 -0.000000 0.001702 Ry/Bohr/e siesta: 20 -117979.2107 -117979.1982 -117979.2730 0.0019 -4.9263 Dipole moment in unit cell = -0.0000 0.0000 -6.1588 D Electric field for dipole correction = 0.000000 -0.000000 0.001702 Ry/Bohr/e siesta: 21 -117979.2106 -117979.2004 -117979.2752 0.0016 -4.9262 Dipole moment in unit cell = -0.0000 0.0000 -6.1551 D Electric field for dipole correction = 0.000000 -0.000000 0.001701 Ry/Bohr/e siesta: 22 -117979.2106 -117979.2025 -117979.2772 0.0014 -4.9264 Dipole moment in unit cell = -0.0000 0.0000 -6.1537 D Electric field for dipole correction = 0.000000 -0.000000 0.001701 Ry/Bohr/e siesta: 23 -117979.2106 -117979.2043 -117979.2790 0.0010 -4.9263 Dipole moment in unit cell = -0.0000 0.0000 -6.1523 D Electric field for dipole correction = 0.000000 -0.000000 0.001701 Ry/Bohr/e siesta: 24 -117979.2106 -117979.2043 -117979.2791 0.0009 -4.9264 Dipole moment in unit cell = -0.0000 0.0000 -6.1501 D Electric field for dipole correction = 0.000000 -0.000000 0.001700 Ry/Bohr/e siesta: 25 -117979.2106 -117979.2037 -117979.2784 0.0008 -4.9263 Dipole moment in unit cell = -0.0000 0.0000 -6.1483 D Electric field for dipole correction = 0.000000 -0.000000 0.001699 Ry/Bohr/e siesta: 26 -117979.2107 -117979.2036 -117979.2784 0.0008 -4.9263 Dipole moment in unit cell = -0.0000 0.0000 -6.1479 D Electric field for dipole correction = 0.000000 -0.000000 0.001699 Ry/Bohr/e siesta: 27 -117979.2106 -117979.2047 -117979.2794 0.0008 -4.9265 Dipole moment in unit cell = -0.0000 0.0000 -6.1478 D Electric field for dipole correction = 0.000000 -0.000000 0.001699 Ry/Bohr/e siesta: 28 -117979.2107 -117979.2048 -117979.2796 0.0008 -4.9267 Dipole moment in unit cell = -0.0000 0.0000 -6.1475 D Electric field for dipole correction = 0.000000 -0.000000 0.001699 Ry/Bohr/e siesta: 29 -117979.2107 -117979.2047 -117979.2795 0.0006 -4.9268 Dipole moment in unit cell = -0.0000 0.0000 -6.1481 D Electric field for dipole correction = 0.000000 -0.000000 0.001699 Ry/Bohr/e siesta: 30 -117979.2107 -117979.2051 -117979.2798 0.0006 -4.9268 Dipole moment in unit cell = -0.0000 0.0000 -6.1482 D Electric field for dipole correction = 0.000000 -0.000000 0.001699 Ry/Bohr/e siesta: 31 -117979.2107 -117979.2062 -117979.2810 0.0006 -4.9268 Dipole moment in unit cell = -0.0000 0.0000 -6.1491 D Electric field for dipole correction = 0.000000 -0.000000 0.001700 Ry/Bohr/e siesta: 32 -117979.2107 -117979.2064 -117979.2812 0.0004 -4.9267 Dipole moment in unit cell = -0.0000 0.0000 -6.1495 D Electric field for dipole correction = 0.000000 -0.000000 0.001700 Ry/Bohr/e siesta: E_KS(eV) = -117979.2065 siesta: Atomic forces (eV/Ang): 1 -0.978216 0.477857 0.850581 2 0.109926 0.030047 0.114152 3 0.061170 0.060572 -0.008112 4 0.090925 -0.086089 0.016549 5 -0.097964 -0.058563 0.047762 6 0.092392 0.027189 0.100149 7 -0.028195 0.084527 0.051861 8 -0.037586 0.041067 0.088524 9 0.362482 0.332685 0.113085 10 -0.078131 0.035040 0.079610 11 -0.028161 0.027174 0.030449 12 0.280325 1.245330 -0.429539 13 0.077161 0.026046 0.308496 14 -0.057818 -0.079284 0.137247 15 0.090965 0.203485 0.529484 16 0.050352 -0.077129 0.322472 17 -0.168840 -0.057968 0.166810 18 0.001643 0.191645 0.259064 19 -0.083895 -0.094686 0.139902 20 0.273449 -0.034441 -0.027415 21 0.045034 -0.045346 0.167795 22 -0.284301 -0.173311 -0.635516 23 0.042642 0.030376 0.077265 24 0.022646 0.015256 0.251784 25 -0.041970 0.047126 0.201725 26 0.016664 0.017245 0.040911 27 -0.004379 -0.003558 0.097623 28 -0.037220 0.031180 0.106499 29 0.012751 0.041136 0.175828 30 0.030923 -0.026677 0.179426 31 0.021552 -0.021783 0.087837 32 -0.014412 -0.017331 0.207864 33 -0.000626 -0.030379 0.072005 34 0.002548 0.025207 0.931806 35 -0.013608 0.007500 0.061521 36 -0.034411 -0.001541 0.127418 37 -0.024572 -0.021518 0.150182 38 0.009608 0.017552 0.074627 39 0.025589 0.149018 0.309389 40 0.058780 -0.048068 0.129367 41 0.001352 0.012830 0.084331 42 -0.069019 -0.029696 0.108130 43 -0.001467 0.019889 0.113598 44 -0.063023 -0.030015 0.103594 45 0.012248 0.011062 0.111674 46 -0.020723 -0.069200 0.260076 47 -0.009067 0.001787 0.117915 48 -0.031079 -0.014979 0.239472 49 0.026185 -0.020176 0.109350 50 0.010939 -0.031824 0.039159 51 0.006229 -0.017021 -0.641586 52 0.054265 -0.041805 0.107921 53 -0.030561 0.044738 -0.137406 54 -0.063015 -0.058612 0.125290 55 -0.006567 0.054440 0.053101 56 -0.032546 -0.028516 0.053951 57 0.014178 0.079323 0.018508 58 -0.016510 0.009288 -0.399910 59 -0.012780 0.071391 -0.045710 60 0.045987 0.035982 -0.457604 61 -0.024430 -0.023532 0.035898 62 -0.026326 -0.030581 -0.029757 63 0.026610 -0.012737 0.022373 64 0.055719 -0.009415 -0.087710 65 0.006342 -0.024946 0.018710 66 -0.022110 0.018816 -0.000579 67 0.031682 -0.063050 -0.173806 68 0.001483 0.070659 -0.158136 69 -0.065853 -0.051350 -0.170235 70 -0.017448 0.046997 -0.099530 71 0.036546 -0.044499 -0.120097 72 0.018597 0.042835 -0.082168 73 0.003950 0.008477 -0.028761 74 0.001065 0.009782 -0.008023 75 -0.001503 0.006887 -0.020566 76 -0.003388 0.008865 0.005338 77 0.002175 0.007592 -0.022100 78 0.007445 0.005686 0.012864 79 -0.001985 0.010072 0.033396 80 -0.001534 -0.015278 0.024144 81 0.007353 0.008065 0.020591 82 0.005402 -0.010478 0.018307 83 -0.002670 0.007613 0.021641 84 -0.002025 -0.012042 0.025130 85 -0.002126 0.030533 0.081510 86 -0.005841 0.042482 0.072847 87 -0.001140 0.034567 0.087190 88 0.000748 0.042524 0.070853 89 0.001186 0.029669 0.091292 90 0.002032 0.039588 0.081683 91 -0.002059 -0.023419 -0.113893 92 -0.002316 -0.014445 -0.113191 93 -0.001648 -0.020808 -0.110502 94 0.000483 -0.015548 -0.110322 95 0.002811 -0.022532 -0.117643 96 0.001217 -0.009493 -0.109614 97 -0.000074 0.023732 0.158205 98 0.000063 0.019520 0.162521 99 0.000593 0.023940 0.157657 100 0.001809 0.020025 0.161898 101 0.000007 0.022383 0.156940 102 -0.000280 0.019736 0.160663 103 0.002639 -0.017077 0.018848 104 0.002367 -0.020091 0.017533 105 -0.002196 -0.016527 0.017849 106 -0.001541 -0.019173 0.015745 107 -0.000080 -0.014744 0.020423 108 0.000335 -0.018263 0.019568 109 0.000730 -0.170042 -0.169457 110 0.001311 -0.168300 -0.172509 111 -0.000545 -0.169111 -0.169791 112 -0.000469 -0.167395 -0.172963 113 -0.001244 -0.168305 -0.170361 114 -0.001713 -0.168499 -0.172145 115 -0.001433 0.067611 -0.203825 116 -0.001838 0.071791 -0.203585 117 0.000073 0.067544 -0.202279 118 -0.000358 0.069533 -0.204147 119 0.001085 0.065092 -0.204956 120 0.000353 0.071273 -0.203432 121 -0.000370 0.067365 -0.342109 122 -0.000545 0.065903 -0.339122 123 0.000091 0.068381 -0.336781 124 0.000500 0.066853 -0.335922 125 0.000136 0.066916 -0.349862 126 0.000233 0.064436 -0.350320 127 -0.000051 -0.029949 -0.205169 128 -0.000041 -0.030583 -0.207446 129 0.000033 -0.030767 -0.210102 130 0.000011 -0.031028 -0.209622 131 0.000025 -0.028782 -0.196866 132 -0.000039 -0.028973 -0.195841 133 0.840249 -2.009535 -1.015512 ---------------------------------------- Tot 0.448518 -0.012078 -0.758798 ---------------------------------------- Max 2.009535 Res 0.198740 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 2.009535 constrained Stress-tensor-Voigt (kbar): -20.90 -20.84 -13.79 -0.44 0.29 -0.50 (Free)E + p*V (eV/cell) -117918.0457 Target enthalpy (eV/cell) -117979.2813 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 6.712 1.861 -0.031 1.692 1.770 1.654 -0.080 -0.104 -0.077 0.006 0.005 0.004 0.005 0.007 2 6.753 1.846 -0.027 1.654 1.910 1.633 -0.080 -0.140 -0.073 0.006 0.006 0.004 0.006 0.006 3 6.746 1.850 -0.028 1.645 1.903 1.638 -0.075 -0.139 -0.076 0.006 0.006 0.004 0.006 0.007 4 6.753 1.867 -0.035 1.653 1.869 1.655 -0.079 -0.134 -0.074 0.006 0.007 0.005 0.006 0.006 5 6.742 1.848 -0.026 1.636 1.907 1.637 -0.074 -0.138 -0.076 0.006 0.006 0.004 0.006 0.007 6 6.757 1.850 -0.029 1.635 1.892 1.669 -0.077 -0.137 -0.075 0.007 0.006 0.004 0.006 0.006 7 6.757 1.846 -0.028 1.633 1.911 1.660 -0.077 -0.141 -0.076 0.007 0.006 0.004 0.006 0.006 8 6.744 1.847 -0.026 1.629 1.902 1.649 -0.076 -0.137 -0.075 0.007 0.006 0.004 0.006 0.007 9 6.708 1.822 -0.014 1.734 1.652 1.735 -0.086 -0.072 -0.089 0.006 0.005 0.004 0.006 0.008 10 6.752 1.845 -0.027 1.659 1.910 1.628 -0.080 -0.140 -0.073 0.006 0.006 0.004 0.006 0.006 11 6.750 1.854 -0.029 1.665 1.892 1.627 -0.075 -0.137 -0.076 0.006 0.006 0.004 0.006 0.007 12 6.778 1.837 -0.030 1.802 1.681 1.746 -0.117 -0.081 -0.092 0.009 0.009 0.005 0.004 0.007 25 6.807 1.858 -0.042 1.760 1.758 1.749 -0.103 -0.109 -0.099 0.007 0.008 0.006 0.008 0.006 26 6.809 1.859 -0.043 1.758 1.764 1.750 -0.102 -0.111 -0.101 0.007 0.008 0.006 0.008 0.007 27 6.814 1.858 -0.043 1.772 1.751 1.755 -0.106 -0.107 -0.101 0.007 0.008 0.006 0.008 0.006 28 6.811 1.858 -0.042 1.753 1.772 1.750 -0.102 -0.112 -0.102 0.007 0.008 0.006 0.008 0.007 29 6.830 1.858 -0.046 1.780 1.758 1.764 -0.108 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 30 6.804 1.858 -0.042 1.758 1.743 1.764 -0.102 -0.105 -0.104 0.006 0.007 0.006 0.008 0.007 31 6.812 1.859 -0.043 1.758 1.767 1.750 -0.102 -0.111 -0.101 0.007 0.008 0.006 0.008 0.007 32 6.820 1.858 -0.044 1.768 1.751 1.766 -0.105 -0.106 -0.104 0.007 0.008 0.006 0.008 0.007 33 6.812 1.859 -0.043 1.760 1.767 1.749 -0.102 -0.111 -0.101 0.007 0.008 0.006 0.008 0.007 34 6.824 1.863 -0.047 1.780 1.731 1.776 -0.108 -0.101 -0.107 0.007 0.008 0.006 0.008 0.007 35 6.810 1.859 -0.043 1.757 1.762 1.753 -0.102 -0.111 -0.101 0.007 0.008 0.006 0.008 0.007 36 6.815 1.858 -0.043 1.753 1.773 1.754 -0.102 -0.112 -0.101 0.007 0.008 0.006 0.008 0.007 49 6.824 1.854 -0.042 1.767 1.759 1.766 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 50 6.823 1.854 -0.042 1.770 1.755 1.766 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 51 6.842 1.854 -0.044 1.779 1.764 1.775 -0.109 -0.104 -0.109 0.007 0.008 0.006 0.008 0.007 52 6.823 1.854 -0.042 1.770 1.757 1.764 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 53 6.832 1.854 -0.043 1.772 1.762 1.771 -0.107 -0.105 -0.107 0.007 0.008 0.006 0.008 0.007 54 6.823 1.854 -0.042 1.770 1.756 1.765 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 55 6.825 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 56 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 57 6.825 1.855 -0.043 1.766 1.761 1.768 -0.105 -0.107 -0.105 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 6.829 1.855 -0.043 1.767 1.765 1.768 -0.106 -0.108 -0.106 0.007 0.008 0.006 0.008 0.007 60 6.839 1.855 -0.045 1.773 1.767 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 0.006 0.008 0.006 0.009 0.007 75 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.764 1.768 -0.107 -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 1.763 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.748 1.769 -0.104 -0.102 -0.105 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 1.766 1.748 1.769 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.766 1.747 1.769 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.041 1.766 1.748 1.769 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.747 1.768 -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 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 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 11.159 0.345 0.236 1.964 1.977 1.968 1.979 1.958 0.009 0.008 0.010 0.007 0.009 0.233 0.235 0.223 14 11.126 0.304 0.259 1.955 1.974 1.960 1.973 1.948 0.011 0.009 0.011 0.009 0.011 0.232 0.236 0.234 15 11.158 0.355 0.230 1.966 1.976 1.968 1.979 1.962 0.008 0.008 0.009 0.007 0.008 0.233 0.234 0.212 16 11.140 0.312 0.257 1.954 1.975 1.965 1.974 1.952 0.010 0.008 0.010 0.009 0.010 0.231 0.236 0.236 17 11.168 0.319 0.269 1.974 1.971 1.969 1.979 1.967 0.007 0.008 0.008 0.006 0.006 0.235 0.236 0.213 18 11.168 0.356 0.235 1.958 1.981 1.968 1.976 1.968 0.008 0.006 0.009 0.009 0.009 0.199 0.235 0.250 19 11.140 0.317 0.251 1.951 1.975 1.964 1.973 1.958 0.010 0.009 0.011 0.009 0.011 0.234 0.235 0.232 20 11.161 0.316 0.269 1.968 1.977 1.970 1.975 1.971 0.006 0.007 0.008 0.007 0.007 0.229 0.236 0.216 21 11.136 0.315 0.251 1.950 1.975 1.963 1.974 1.960 0.010 0.009 0.011 0.009 0.011 0.233 0.235 0.232 22 11.186 0.323 0.300 1.975 1.976 1.964 1.971 1.977 0.005 0.007 0.008 0.008 0.006 0.208 0.229 0.229 23 11.128 0.308 0.257 1.953 1.973 1.961 1.973 1.951 0.011 0.009 0.011 0.009 0.011 0.233 0.235 0.232 24 11.152 0.322 0.248 1.965 1.974 1.967 1.976 1.951 0.009 0.008 0.010 0.008 0.009 0.232 0.235 0.236 37 11.174 0.344 0.232 1.975 1.979 1.973 1.979 1.972 0.006 0.005 0.007 0.005 0.006 0.231 0.226 0.233 38 11.168 0.335 0.238 1.972 1.979 1.971 1.979 1.973 0.006 0.005 0.007 0.005 0.007 0.233 0.226 0.232 39 11.147 0.295 0.258 1.975 1.979 1.970 1.979 1.973 0.005 0.005 0.006 0.005 0.006 0.228 0.229 0.233 40 11.174 0.347 0.231 1.972 1.979 1.972 1.979 1.973 0.006 0.005 0.007 0.005 0.006 0.234 0.226 0.230 41 11.165 0.321 0.245 1.975 1.979 1.972 1.979 1.974 0.006 0.005 0.006 0.005 0.006 0.230 0.229 0.234 42 11.172 0.344 0.233 1.973 1.979 1.972 1.979 1.973 0.006 0.005 0.007 0.005 0.006 0.234 0.226 0.230 43 11.169 0.338 0.235 1.974 1.979 1.972 1.978 1.974 0.006 0.005 0.007 0.006 0.006 0.231 0.224 0.234 44 11.168 0.329 0.241 1.975 1.979 1.972 1.979 1.973 0.006 0.005 0.007 0.005 0.006 0.232 0.226 0.232 45 11.163 0.322 0.245 1.973 1.979 1.972 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.229 0.226 0.235 46 11.155 0.297 0.259 1.975 1.979 1.971 1.979 1.975 0.005 0.005 0.006 0.005 0.005 0.233 0.231 0.232 47 11.170 0.336 0.237 1.974 1.979 1.972 1.978 1.975 0.006 0.005 0.007 0.006 0.006 0.230 0.225 0.235 48 11.158 0.296 0.262 1.974 1.979 1.970 1.979 1.973 0.006 0.005 0.006 0.005 0.006 0.233 0.233 0.231 61 11.166 0.322 0.242 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.232 62 11.168 0.321 0.244 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.230 0.232 63 11.166 0.321 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 11.166 0.318 0.245 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 0.322 0.242 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.232 66 11.155 0.311 0.247 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.229 0.225 0.232 67 11.169 0.333 0.236 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.228 0.229 68 11.174 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 0.337 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.229 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 0.228 0.231 71 11.171 0.338 0.233 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.231 0.228 0.229 72 11.171 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 0.228 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 0.320 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 88 11.170 0.320 0.245 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 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 1.978 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 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.070 0.723 0.027 0.221 0.222 0.236 0.081 0.062 0.078 0.106 0.072 0.078 0.061 0.104 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1283 MB siesta: ============================== Begin CG move = 16 ============================== outcoor: Atomic coordinates (fractional): 0.46844906 0.42804008 0.37936037 1 1 O 0.48172332 0.91647404 0.37387231 1 2 O 0.98509058 0.16960186 0.37476524 1 3 O 0.98448331 0.67089567 0.37694832 1 4 O 0.65039405 0.17152939 0.37419960 1 5 O 0.64874347 0.67102661 0.37495837 1 6 O 0.81674316 0.42106863 0.37456795 1 7 O 0.81717118 0.92199100 0.37361704 1 8 O 0.15546757 0.42589225 0.38171623 1 9 O 0.15350892 0.91603028 0.37409909 1 10 O 0.31787143 0.16820395 0.37519514 1 11 O 0.31161645 0.65444606 0.38316138 1 12 O 0.65062480 0.33797750 0.36596736 2 13 Zn 0.65168690 0.83782180 0.36446161 2 14 Zn 0.97852393 0.33559993 0.36548472 2 15 Zn 0.98276547 0.83805638 0.36523259 2 16 Zn 0.32360128 0.32508165 0.36277381 2 17 Zn 0.31779606 0.83725574 0.36604538 2 18 Zn 0.48477962 0.08620124 0.36425953 2 19 Zn 0.49564364 0.58867086 0.36321927 2 20 Zn 0.15107910 0.08550722 0.36414399 2 21 Zn 0.13251684 0.60505756 0.35682642 2 22 Zn 0.81742965 0.08885250 0.36423199 2 23 Zn 0.81719337 0.58922756 0.36432747 2 24 Zn 0.64916002 0.33039392 0.32258823 1 25 O 0.65073936 0.82852998 0.32169651 1 26 O 0.98606126 0.33034848 0.32289426 1 27 O 0.98515785 0.82806880 0.32207963 1 28 O 0.31768640 0.32976264 0.32138210 1 29 O 0.31718713 0.82476861 0.32344607 1 30 O 0.48403452 0.08095842 0.32119994 1 31 O 0.48354257 0.58088768 0.32185612 1 32 O 0.15124737 0.08114584 0.32124832 1 33 O 0.15126000 0.58233681 0.31894442 1 34 O 0.81785528 0.08123524 0.32129529 1 35 O 0.81757557 0.58052270 0.32148098 1 36 O 0.81762275 0.41172520 0.30931979 2 37 Zn 0.81843010 0.91266574 0.30930693 2 38 Zn 0.15000525 0.40858610 0.30737569 2 39 Zn 0.15146572 0.91216257 0.30934368 2 40 Zn 0.48509889 0.41222395 0.30839673 2 41 Zn 0.48333314 0.91244514 0.30942139 2 42 Zn 0.65092278 0.16332142 0.30783410 2 43 Zn 0.65189471 0.66242845 0.30768377 2 44 Zn 0.31780069 0.16225896 0.30750369 2 45 Zn 0.32147937 0.66430214 0.30648664 2 46 Zn 0.98435225 0.16346778 0.30794197 2 47 Zn 0.97976750 0.66413793 0.30711395 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 0.28191426 0.51511994 0.39848388 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 -8.5552 D Electric field for dipole correction = 0.000000 -0.000000 0.002365 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117979.9423 -117979.1910 -117979.2657 0.2903 -4.8390 Dipole moment in unit cell = 0.0000 -0.0000 12.2452 D Electric field for dipole correction = -0.000000 0.000000 -0.003385 Ry/Bohr/e siesta: 2 -118020.8582 -117975.9178 -117975.9869 1.9307 -2.8530 Dipole moment in unit cell = -0.0000 0.0000 -7.7778 D Electric field for dipole correction = 0.000000 -0.000000 0.002150 Ry/Bohr/e siesta: 3 -117979.7441 -117979.2079 -117979.3329 0.1334 -4.9457 Dipole moment in unit cell = -0.0000 0.0000 -7.3571 D Electric field for dipole correction = 0.000000 -0.000000 0.002034 Ry/Bohr/e siesta: 4 -117979.7073 -117979.2137 -117979.2873 0.1055 -4.9746 Dipole moment in unit cell = -0.0000 0.0000 -7.1539 D Electric field for dipole correction = 0.000000 -0.000000 0.001977 Ry/Bohr/e siesta: 5 -117979.6948 -117979.2183 -117979.2966 0.1014 -4.9878 Dipole moment in unit cell = -0.0000 0.0000 -6.9719 D Electric field for dipole correction = 0.000000 -0.000000 0.001927 Ry/Bohr/e siesta: 6 -117979.6623 -117979.2352 -117979.3138 0.0958 -4.9977 Dipole moment in unit cell = -0.0000 0.0000 -6.6227 D Electric field for dipole correction = 0.000000 -0.000000 0.001831 Ry/Bohr/e siesta: 7 -117979.6336 -117979.2626 -117979.3388 0.0830 -5.0027 Dipole moment in unit cell = -0.0000 0.0000 -6.6009 D Electric field for dipole correction = 0.000000 -0.000000 0.001824 Ry/Bohr/e siesta: 8 -117979.6194 -117979.2807 -117979.3594 0.0760 -4.9893 Dipole moment in unit cell = -0.0000 0.0000 -6.4461 D Electric field for dipole correction = 0.000000 -0.000000 0.001782 Ry/Bohr/e siesta: 9 -117979.6109 -117979.3040 -117979.3815 0.0627 -4.9748 Dipole moment in unit cell = -0.0000 0.0000 -6.4429 D Electric field for dipole correction = 0.000000 -0.000000 0.001781 Ry/Bohr/e siesta: 10 -117979.6083 -117979.3487 -117979.4281 0.0413 -4.9295 Dipole moment in unit cell = -0.0000 0.0000 -6.4331 D Electric field for dipole correction = 0.000000 -0.000000 0.001778 Ry/Bohr/e siesta: 11 -117979.6100 -117979.3687 -117979.4457 0.0332 -4.9191 Dipole moment in unit cell = -0.0000 0.0000 -6.3989 D Electric field for dipole correction = 0.000000 -0.000000 0.001769 Ry/Bohr/e siesta: 12 -117979.6119 -117979.3863 -117979.4615 0.0388 -4.9177 Dipole moment in unit cell = -0.0000 0.0000 -6.3789 D Electric field for dipole correction = 0.000000 -0.000000 0.001763 Ry/Bohr/e siesta: 13 -117979.6100 -117979.4243 -117979.4983 0.0413 -4.9198 Dipole moment in unit cell = -0.0000 0.0000 -6.3533 D Electric field for dipole correction = 0.000000 -0.000000 0.001756 Ry/Bohr/e siesta: 14 -117979.6076 -117979.4682 -117979.5425 0.0447 -4.9396 Dipole moment in unit cell = -0.0000 0.0000 -6.3764 D Electric field for dipole correction = 0.000000 -0.000000 0.001762 Ry/Bohr/e siesta: 15 -117979.6041 -117979.4889 -117979.5637 0.0319 -4.9514 Dipole moment in unit cell = -0.0000 0.0000 -6.3951 D Electric field for dipole correction = 0.000000 -0.000000 0.001768 Ry/Bohr/e siesta: 16 -117979.6022 -117979.5041 -117979.5780 0.0233 -4.9587 Dipole moment in unit cell = -0.0000 0.0000 -6.4101 D Electric field for dipole correction = 0.000000 -0.000000 0.001772 Ry/Bohr/e siesta: 17 -117979.6016 -117979.5118 -117979.5860 0.0195 -4.9617 Dipole moment in unit cell = -0.0000 0.0000 -6.4436 D Electric field for dipole correction = 0.000000 -0.000000 0.001781 Ry/Bohr/e siesta: 18 -117979.5996 -117979.5289 -117979.6031 0.0117 -4.9633 Dipole moment in unit cell = -0.0000 0.0000 -6.4582 D Electric field for dipole correction = 0.000000 -0.000000 0.001785 Ry/Bohr/e siesta: 19 -117979.5986 -117979.5376 -117979.6121 0.0117 -4.9615 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: 20 -117979.5974 -117979.5495 -117979.6244 0.0099 -4.9586 Dipole moment in unit cell = -0.0000 0.0000 -6.5222 D Electric field for dipole correction = 0.000000 -0.000000 0.001803 Ry/Bohr/e siesta: 21 -117979.5969 -117979.5525 -117979.6276 0.0077 -4.9592 Dipole moment in unit cell = -0.0000 0.0000 -6.5300 D Electric field for dipole correction = 0.000000 -0.000000 0.001805 Ry/Bohr/e siesta: 22 -117979.5968 -117979.5536 -117979.6289 0.0070 -4.9595 Dipole moment in unit cell = -0.0000 0.0000 -6.4972 D Electric field for dipole correction = 0.000000 -0.000000 0.001796 Ry/Bohr/e siesta: 23 -117979.5969 -117979.5704 -117979.6456 0.0039 -4.9595 Dipole moment in unit cell = -0.0000 0.0000 -6.4871 D Electric field for dipole correction = 0.000000 -0.000000 0.001793 Ry/Bohr/e siesta: 24 -117979.5969 -117979.5717 -117979.6471 0.0035 -4.9598 Dipole moment in unit cell = -0.0000 0.0000 -6.4805 D Electric field for dipole correction = 0.000000 -0.000000 0.001791 Ry/Bohr/e siesta: 25 -117979.5968 -117979.5728 -117979.6483 0.0032 -4.9603 Dipole moment in unit cell = -0.0000 0.0000 -6.4776 D Electric field for dipole correction = 0.000000 -0.000000 0.001790 Ry/Bohr/e siesta: 26 -117979.5968 -117979.5743 -117979.6498 0.0032 -4.9600 Dipole moment in unit cell = -0.0000 0.0000 -6.4761 D Electric field for dipole correction = 0.000000 -0.000000 0.001790 Ry/Bohr/e siesta: 27 -117979.5969 -117979.5763 -117979.6518 0.0032 -4.9583 Dipole moment in unit cell = -0.0000 0.0000 -6.4755 D Electric field for dipole correction = 0.000000 -0.000000 0.001790 Ry/Bohr/e siesta: 28 -117979.5969 -117979.5764 -117979.6518 0.0031 -4.9580 Dipole moment in unit cell = -0.0000 0.0000 -6.4768 D Electric field for dipole correction = 0.000000 -0.000000 0.001790 Ry/Bohr/e siesta: 29 -117979.5968 -117979.5789 -117979.6543 0.0025 -4.9574 Dipole moment in unit cell = -0.0000 0.0000 -6.4786 D Electric field for dipole correction = 0.000000 -0.000000 0.001791 Ry/Bohr/e siesta: 30 -117979.5969 -117979.5809 -117979.6564 0.0022 -4.9573 Dipole moment in unit cell = -0.0000 0.0000 -6.4792 D Electric field for dipole correction = 0.000000 -0.000000 0.001791 Ry/Bohr/e siesta: 31 -117979.5968 -117979.5822 -117979.6577 0.0019 -4.9573 Dipole moment in unit cell = -0.0000 0.0000 -6.4749 D Electric field for dipole correction = 0.000000 -0.000000 0.001790 Ry/Bohr/e siesta: 32 -117979.5969 -117979.5888 -117979.6643 0.0013 -4.9589 Dipole moment in unit cell = -0.0000 0.0000 -6.4763 D Electric field for dipole correction = 0.000000 -0.000000 0.001790 Ry/Bohr/e siesta: 33 -117979.5969 -117979.5888 -117979.6642 0.0011 -4.9591 Dipole moment in unit cell = -0.0000 0.0000 -6.4779 D Electric field for dipole correction = 0.000000 -0.000000 0.001791 Ry/Bohr/e siesta: 34 -117979.5969 -117979.5886 -117979.6640 0.0010 -4.9592 Dipole moment in unit cell = -0.0000 0.0000 -6.4771 D Electric field for dipole correction = 0.000000 -0.000000 0.001790 Ry/Bohr/e siesta: 35 -117979.5969 -117979.5907 -117979.6660 0.0010 -4.9595 Dipole moment in unit cell = -0.0000 0.0000 -6.4765 D Electric field for dipole correction = 0.000000 -0.000000 0.001790 Ry/Bohr/e siesta: 36 -117979.5969 -117979.5913 -117979.6666 0.0010 -4.9595 Dipole moment in unit cell = -0.0000 0.0000 -6.4771 D Electric field for dipole correction = 0.000000 -0.000000 0.001790 Ry/Bohr/e siesta: 37 -117979.5969 -117979.5935 -117979.6689 0.0008 -4.9597 Dipole moment in unit cell = -0.0000 0.0000 -6.4773 D Electric field for dipole correction = 0.000000 -0.000000 0.001790 Ry/Bohr/e siesta: 38 -117979.5968 -117979.5937 -117979.6690 0.0007 -4.9597 Dipole moment in unit cell = -0.0000 0.0000 -6.4748 D Electric field for dipole correction = 0.000000 -0.000000 0.001790 Ry/Bohr/e siesta: 39 -117979.5969 -117979.5966 -117979.6720 0.0006 -4.9592 Dipole moment in unit cell = -0.0000 0.0000 -6.4737 D Electric field for dipole correction = 0.000000 -0.000000 0.001789 Ry/Bohr/e siesta: 40 -117979.5969 -117979.5966 -117979.6720 0.0006 -4.9592 Dipole moment in unit cell = -0.0000 0.0000 -6.4714 D Electric field for dipole correction = 0.000000 -0.000000 0.001789 Ry/Bohr/e siesta: 41 -117979.5970 -117979.5967 -117979.6721 0.0003 -4.9590 Dipole moment in unit cell = -0.0000 0.0000 -6.4710 D Electric field for dipole correction = 0.000000 -0.000000 0.001789 Ry/Bohr/e siesta: E_KS(eV) = -117979.5971 siesta: Atomic forces (eV/Ang): 1 -1.278553 0.559434 1.023519 2 0.653962 0.438568 0.133790 3 0.160717 -0.034869 -0.043862 4 -0.138283 -0.014797 -0.046109 5 -0.189273 -0.156934 0.050133 6 0.927969 0.490160 0.280785 7 -0.214803 0.504169 0.102099 8 -0.091743 0.038059 0.070510 9 0.813684 0.656353 0.283702 10 -0.613166 0.451518 0.087176 11 -0.098328 -0.725884 0.223626 12 -0.214296 -0.354477 -0.101164 13 -0.185619 0.078794 0.072414 14 -0.080735 -0.118437 0.212927 15 0.303179 0.090079 0.353372 16 0.145138 -0.187404 0.355582 17 -0.216255 0.463158 -0.077441 18 -0.033981 -0.533288 0.004476 19 -0.022493 -0.136345 0.217773 20 -0.670926 -0.202879 -0.179822 21 -0.023451 -0.026137 0.257312 22 -0.210231 0.128143 1.599670 23 0.050975 -0.090528 0.120121 24 0.095578 -0.110223 0.449134 25 -0.046332 0.015513 0.191448 26 0.023112 -0.024063 -0.003007 27 0.104911 0.085679 0.059022 28 -0.006770 -0.046376 0.059311 29 -0.107099 0.158545 0.141489 30 -0.000933 -0.031092 0.004541 31 0.004192 -0.014809 0.076318 32 -0.098157 -0.115409 -0.052925 33 0.015717 -0.054937 0.049938 34 0.309054 -0.546066 -0.796317 35 -0.023878 0.021188 0.022458 36 0.044473 -0.055260 0.092305 37 -0.027830 0.056960 0.105176 38 -0.080307 0.013151 0.012845 39 0.067818 0.210379 0.540091 40 0.079591 0.032149 0.086527 41 -0.017042 0.114112 0.166541 42 -0.021185 -0.044368 0.041578 43 0.002493 0.019196 0.112976 44 -0.104777 0.123603 0.043395 45 -0.008452 -0.045206 0.088013 46 0.026251 -0.028551 0.398407 47 0.009062 -0.037879 0.128301 48 -0.156473 0.115779 0.031413 49 0.030475 -0.020098 0.185436 50 0.017009 -0.035028 0.084531 51 0.014678 0.043694 -0.565909 52 0.060436 -0.058654 0.175582 53 -0.041221 0.058565 -0.134191 54 -0.075332 -0.069177 0.186596 55 -0.008716 0.067420 0.114364 56 -0.042399 -0.041412 0.115419 57 0.020266 0.091787 0.064760 58 0.015575 -0.021691 -0.241798 59 -0.016192 0.085594 -0.011082 60 0.016846 -0.000407 -0.357226 61 -0.025021 -0.028528 0.040365 62 -0.035611 -0.031667 -0.029096 63 0.028657 -0.018961 0.027250 64 0.086926 -0.008105 -0.105952 65 0.004685 -0.029435 0.025800 66 -0.043063 0.040835 -0.056312 67 0.055350 -0.093430 -0.192701 68 0.003866 0.108707 -0.167172 69 -0.104154 -0.075309 -0.186025 70 -0.021673 0.062765 -0.097373 71 0.050559 -0.055502 -0.131902 72 0.020485 0.048748 -0.068783 73 0.004268 0.009716 -0.029859 74 0.003726 0.009220 -0.004309 75 -0.002535 0.007728 -0.020648 76 -0.009628 0.008604 0.017298 77 0.002946 0.008183 -0.021671 78 0.011052 0.002318 0.032232 79 -0.006316 0.016149 0.047633 80 -0.002223 -0.022990 0.031495 81 0.014151 0.013253 0.031217 82 0.007350 -0.014898 0.020319 83 -0.004956 0.010968 0.025146 84 -0.003089 -0.014129 0.024585 85 -0.003421 0.025739 0.080535 86 -0.011247 0.047239 0.068124 87 -0.000595 0.028748 0.085578 88 0.003269 0.046696 0.060197 89 0.001899 0.027018 0.090822 90 0.004792 0.043697 0.079750 91 -0.003375 -0.026554 -0.124048 92 -0.004321 -0.012598 -0.114642 93 -0.003858 -0.020119 -0.113188 94 -0.000426 -0.014249 -0.110438 95 0.006308 -0.024164 -0.123226 96 0.004073 -0.007793 -0.110529 97 -0.000168 0.025152 0.159486 98 -0.000444 0.018520 0.165676 99 0.000982 0.025177 0.158286 100 0.002897 0.018908 0.164034 101 -0.000229 0.023219 0.156920 102 -0.000878 0.018727 0.162035 103 0.003041 -0.017126 0.020338 104 0.002619 -0.020650 0.017267 105 -0.002937 -0.016290 0.020318 106 -0.002186 -0.019748 0.016153 107 0.000301 -0.014347 0.023563 108 0.000772 -0.018850 0.020274 109 0.001263 -0.170125 -0.169277 110 0.001936 -0.167696 -0.173667 111 -0.000858 -0.169182 -0.169663 112 -0.000851 -0.166623 -0.174632 113 -0.001476 -0.168557 -0.170071 114 -0.001947 -0.168196 -0.172684 115 -0.002045 0.066438 -0.204414 116 -0.002243 0.072580 -0.203625 117 0.000439 0.066365 -0.202451 118 -0.000094 0.070212 -0.203944 119 0.001322 0.063967 -0.205873 120 0.000493 0.072201 -0.203967 121 -0.000533 0.067688 -0.342141 122 -0.000711 0.065532 -0.338926 123 0.000144 0.068666 -0.336917 124 0.000564 0.066472 -0.335768 125 0.000249 0.067288 -0.349794 126 0.000344 0.064045 -0.350088 127 -0.000063 -0.029880 -0.205216 128 -0.000071 -0.030606 -0.207451 129 0.000036 -0.030725 -0.210168 130 0.000026 -0.031082 -0.209629 131 0.000030 -0.028696 -0.196899 132 -0.000021 -0.028980 -0.195859 133 0.937829 -0.959854 -2.040343 ---------------------------------------- Tot -0.185690 -0.019094 -0.842593 ---------------------------------------- Max 2.040343 Res 0.240551 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 2.040343 constrained Stress-tensor-Voigt (kbar): -20.55 -19.86 -13.86 -0.46 -0.12 -0.39 (Free)E + p*V (eV/cell) -117919.8258 Target enthalpy (eV/cell) -117979.6725 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 6.704 1.852 -0.027 1.701 1.752 1.653 -0.082 -0.095 -0.078 0.006 0.005 0.004 0.005 0.007 2 6.754 1.845 -0.027 1.662 1.904 1.632 -0.081 -0.139 -0.072 0.007 0.006 0.004 0.006 0.006 3 6.741 1.850 -0.027 1.644 1.895 1.639 -0.075 -0.138 -0.076 0.006 0.006 0.004 0.006 0.006 4 6.748 1.869 -0.035 1.644 1.864 1.659 -0.078 -0.133 -0.074 0.006 0.007 0.006 0.006 0.006 5 6.744 1.847 -0.026 1.638 1.905 1.641 -0.074 -0.138 -0.077 0.006 0.006 0.004 0.006 0.007 6 6.763 1.849 -0.029 1.640 1.890 1.672 -0.078 -0.136 -0.074 0.007 0.006 0.004 0.006 0.006 7 6.762 1.845 -0.028 1.638 1.915 1.658 -0.079 -0.142 -0.074 0.007 0.006 0.004 0.006 0.006 8 6.742 1.847 -0.026 1.631 1.899 1.649 -0.076 -0.137 -0.075 0.007 0.006 0.004 0.006 0.007 9 6.699 1.815 -0.010 1.727 1.664 1.717 -0.083 -0.072 -0.087 0.006 0.005 0.003 0.006 0.007 10 6.753 1.845 -0.027 1.663 1.906 1.628 -0.081 -0.139 -0.071 0.007 0.006 0.004 0.006 0.006 11 6.759 1.852 -0.030 1.663 1.897 1.635 -0.072 -0.137 -0.080 0.006 0.006 0.005 0.006 0.007 12 6.725 1.822 -0.016 1.740 1.671 1.739 -0.098 -0.076 -0.086 0.008 0.008 0.004 0.003 0.006 25 6.804 1.857 -0.041 1.761 1.753 1.749 -0.103 -0.108 -0.099 0.007 0.008 0.006 0.008 0.006 26 6.807 1.859 -0.042 1.759 1.760 1.749 -0.102 -0.110 -0.101 0.007 0.008 0.006 0.008 0.007 27 6.810 1.858 -0.042 1.769 1.751 1.753 -0.105 -0.107 -0.100 0.007 0.008 0.006 0.008 0.006 28 6.810 1.858 -0.042 1.754 1.770 1.749 -0.102 -0.111 -0.101 0.007 0.008 0.006 0.008 0.007 29 6.827 1.858 -0.045 1.777 1.758 1.762 -0.107 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 30 6.800 1.858 -0.041 1.758 1.740 1.761 -0.102 -0.105 -0.103 0.006 0.007 0.006 0.008 0.007 31 6.812 1.859 -0.043 1.759 1.767 1.750 -0.102 -0.111 -0.101 0.007 0.008 0.006 0.008 0.007 32 6.818 1.858 -0.044 1.770 1.749 1.766 -0.106 -0.105 -0.104 0.007 0.008 0.006 0.008 0.007 33 6.811 1.859 -0.043 1.760 1.765 1.749 -0.103 -0.111 -0.101 0.007 0.008 0.006 0.008 0.007 34 6.841 1.865 -0.050 1.797 1.726 1.786 -0.115 -0.094 -0.112 0.008 0.008 0.007 0.008 0.007 35 6.809 1.859 -0.043 1.759 1.759 1.754 -0.102 -0.110 -0.101 0.007 0.008 0.006 0.008 0.007 36 6.815 1.858 -0.043 1.755 1.772 1.753 -0.103 -0.112 -0.101 0.007 0.008 0.006 0.008 0.007 49 6.823 1.854 -0.042 1.767 1.759 1.765 -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 1.765 -0.105 -0.105 -0.105 0.007 0.008 0.006 0.008 0.006 51 6.842 1.854 -0.045 1.780 1.761 1.777 -0.110 -0.103 -0.110 0.007 0.008 0.006 0.008 0.007 52 6.822 1.854 -0.042 1.769 1.756 1.764 -0.105 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.832 1.854 -0.043 1.772 1.761 1.771 -0.107 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 54 6.821 1.854 -0.042 1.769 1.755 1.764 -0.105 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.825 1.855 -0.043 1.765 1.762 1.767 -0.104 -0.108 -0.105 0.007 0.008 0.006 0.008 0.007 56 6.826 1.855 -0.043 1.767 1.762 1.766 -0.105 -0.108 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.825 1.855 -0.043 1.765 1.760 1.768 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 58 6.833 1.855 -0.044 1.771 1.765 1.771 -0.107 -0.107 -0.107 0.007 0.008 0.006 0.008 0.007 59 6.828 1.855 -0.043 1.767 1.766 1.767 -0.105 -0.108 -0.106 0.007 0.008 0.006 0.008 0.007 60 6.839 1.855 -0.045 1.774 1.763 1.776 -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 -0.108 -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 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.818 1.855 -0.041 1.766 1.748 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.766 1.747 1.769 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.041 1.766 1.747 1.769 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.766 1.747 1.769 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.818 1.855 -0.041 1.766 1.748 1.769 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.747 1.769 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -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 1.787 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 1.788 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 1.735 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 1.730 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 11.161 0.351 0.232 1.966 1.978 1.969 1.980 1.959 0.009 0.008 0.009 0.007 0.009 0.233 0.234 0.218 14 11.127 0.307 0.256 1.956 1.975 1.960 1.973 1.949 0.011 0.009 0.011 0.009 0.011 0.231 0.235 0.233 15 11.151 0.344 0.233 1.966 1.976 1.968 1.979 1.961 0.008 0.008 0.010 0.007 0.009 0.233 0.235 0.214 16 11.141 0.315 0.255 1.955 1.976 1.965 1.974 1.951 0.010 0.008 0.011 0.009 0.010 0.232 0.234 0.236 17 11.154 0.300 0.282 1.974 1.970 1.970 1.980 1.965 0.007 0.008 0.008 0.006 0.005 0.232 0.236 0.212 18 11.146 0.329 0.247 1.955 1.980 1.965 1.975 1.964 0.008 0.007 0.010 0.009 0.009 0.204 0.237 0.247 19 11.143 0.322 0.248 1.952 1.975 1.965 1.974 1.960 0.010 0.008 0.010 0.009 0.010 0.234 0.234 0.232 20 11.146 0.293 0.285 1.965 1.976 1.969 1.974 1.971 0.005 0.007 0.008 0.007 0.007 0.225 0.236 0.217 21 11.142 0.323 0.246 1.951 1.975 1.964 1.974 1.961 0.010 0.009 0.011 0.009 0.010 0.233 0.234 0.232 22 11.170 0.314 0.309 1.975 1.975 1.957 1.969 1.978 0.004 0.008 0.009 0.008 0.006 0.208 0.224 0.228 23 11.128 0.308 0.256 1.953 1.973 1.961 1.973 1.952 0.011 0.009 0.011 0.009 0.011 0.232 0.235 0.233 24 11.160 0.331 0.244 1.967 1.975 1.968 1.976 1.952 0.009 0.008 0.010 0.007 0.009 0.233 0.234 0.237 37 11.179 0.352 0.228 1.975 1.980 1.973 1.979 1.973 0.006 0.005 0.007 0.005 0.006 0.231 0.226 0.234 38 11.169 0.338 0.236 1.973 1.979 1.971 1.979 1.973 0.006 0.005 0.007 0.005 0.007 0.233 0.225 0.232 39 11.158 0.313 0.249 1.976 1.979 1.971 1.979 1.975 0.005 0.005 0.006 0.005 0.006 0.226 0.229 0.235 40 11.179 0.355 0.227 1.973 1.979 1.972 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.234 0.225 0.231 41 11.170 0.327 0.242 1.975 1.979 1.972 1.979 1.974 0.006 0.005 0.006 0.005 0.006 0.231 0.229 0.235 42 11.176 0.350 0.230 1.973 1.979 1.972 1.979 1.973 0.006 0.005 0.007 0.005 0.006 0.234 0.225 0.230 43 11.173 0.345 0.232 1.974 1.979 1.972 1.978 1.975 0.006 0.005 0.007 0.006 0.006 0.230 0.224 0.234 44 11.170 0.333 0.239 1.975 1.979 1.973 1.978 1.973 0.006 0.005 0.007 0.005 0.006 0.232 0.226 0.233 45 11.166 0.326 0.242 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.229 0.226 0.235 46 11.159 0.306 0.254 1.976 1.978 1.971 1.978 1.975 0.005 0.005 0.006 0.005 0.005 0.233 0.230 0.231 47 11.172 0.340 0.234 1.974 1.979 1.972 1.978 1.975 0.006 0.005 0.007 0.006 0.006 0.230 0.225 0.235 48 11.162 0.297 0.262 1.974 1.979 1.971 1.979 1.974 0.006 0.005 0.006 0.005 0.006 0.234 0.234 0.230 61 11.166 0.323 0.241 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.232 62 11.168 0.322 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.230 0.232 63 11.166 0.322 0.242 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.232 64 11.167 0.318 0.245 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 0.323 0.242 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.232 66 11.157 0.312 0.247 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.229 0.226 0.232 67 11.169 0.333 0.236 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 0.340 0.233 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 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 0.006 0.005 0.006 0.231 0.230 0.229 70 11.172 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 0.228 0.231 71 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 0.231 0.229 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 0.245 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.978 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 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 94 11.183 0.371 0.213 1.977 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 0.200 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.135 0.721 0.024 0.224 0.229 0.239 0.095 0.057 0.088 0.116 0.084 0.077 0.067 0.112 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1286 MB siesta: ============================== Begin CG move = 17 ============================== outcoor: Atomic coordinates (fractional): 0.46283714 0.43055456 0.38075581 1 1 O 0.47996381 0.91478085 0.37413532 1 2 O 0.98494870 0.17016731 0.37502724 1 3 O 0.98637437 0.67018634 0.37739139 1 4 O 0.65022620 0.17182307 0.37439118 1 5 O 0.64622052 0.66989175 0.37519463 1 6 O 0.81717161 0.41993429 0.37483745 1 7 O 0.81714679 0.92231267 0.37384700 1 8 O 0.15288629 0.42343995 0.38169463 1 9 O 0.15531901 0.91426222 0.37434963 1 10 O 0.31817417 0.17024438 0.37538324 1 11 O 0.31504377 0.66062496 0.38371418 1 12 O 0.65191967 0.33778195 0.36658020 2 13 Zn 0.65158048 0.83774980 0.36458670 2 14 Zn 0.97889032 0.33695823 0.36617112 2 15 Zn 0.98252228 0.83817405 0.36560626 2 16 Zn 0.32192524 0.32255228 0.36320358 2 17 Zn 0.31790580 0.83883755 0.36671923 2 18 Zn 0.48432449 0.08580603 0.36439787 2 19 Zn 0.49885854 0.58900981 0.36341745 2 20 Zn 0.15148637 0.08495919 0.36427056 2 21 Zn 0.12825658 0.60434793 0.35542823 2 22 Zn 0.81750521 0.08952411 0.36432113 2 23 Zn 0.81705292 0.58991933 0.36451403 2 24 Zn 0.64881520 0.33082536 0.32303903 1 25 O 0.65075236 0.82870124 0.32187748 1 26 O 0.98560373 0.33009699 0.32327767 1 27 O 0.98497591 0.82833349 0.32238960 1 28 O 0.31842873 0.32951671 0.32161819 1 29 O 0.31733193 0.82428455 0.32406754 1 30 O 0.48414476 0.08082682 0.32139424 1 31 O 0.48382713 0.58100722 0.32238250 1 32 O 0.15119687 0.08109014 0.32143290 1 33 O 0.15042019 0.58463301 0.32033907 1 34 O 0.81785494 0.08126028 0.32149586 1 35 O 0.81706827 0.58059164 0.32175854 1 36 O 0.81755430 0.41120919 0.30949677 2 37 Zn 0.81889659 0.91267870 0.30943241 2 38 Zn 0.14975108 0.40816498 0.30727600 2 39 Zn 0.15174432 0.91157917 0.30951054 2 40 Zn 0.48526324 0.41193663 0.30832565 2 41 Zn 0.48266229 0.91225933 0.30959818 2 42 Zn 0.65086626 0.16357001 0.30797008 2 43 Zn 0.65180483 0.66183278 0.30782857 2 44 Zn 0.31791962 0.16238826 0.30758797 2 45 Zn 0.32167139 0.66418153 0.30649248 2 46 Zn 0.98427265 0.16373120 0.30806414 2 47 Zn 0.97954543 0.66384559 0.30734902 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 0.29217035 0.50906110 0.39707076 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 -8.4475 D Electric field for dipole correction = 0.000000 -0.000000 0.002335 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117979.5748 -117979.2079 -117979.2832 0.2792 -4.9224 Dipole moment in unit cell = 0.0000 -0.0000 8.2374 D Electric field for dipole correction = -0.000000 0.000000 -0.002277 Ry/Bohr/e siesta: 2 -118009.8209 -117975.8196 -117975.8877 1.6880 -3.2877 Dipole moment in unit cell = -0.0000 0.0000 -7.4886 D Electric field for dipole correction = 0.000000 -0.000000 0.002070 Ry/Bohr/e siesta: 3 -117979.3880 -117979.2121 -117979.2970 0.2205 -5.0359 Dipole moment in unit cell = -0.0000 0.0000 -7.3344 D Electric field for dipole correction = 0.000000 -0.000000 0.002027 Ry/Bohr/e siesta: 4 -117979.3794 -117979.2117 -117979.2937 0.1483 -5.0482 Dipole moment in unit cell = -0.0000 0.0000 -7.2275 D Electric field for dipole correction = 0.000000 -0.000000 0.001998 Ry/Bohr/e siesta: 5 -117979.3614 -117979.2126 -117979.2955 0.1101 -5.0577 Dipole moment in unit cell = -0.0000 0.0000 -7.1363 D Electric field for dipole correction = 0.000000 -0.000000 0.001972 Ry/Bohr/e siesta: 6 -117979.3277 -117979.2156 -117979.2972 0.1052 -5.0616 Dipole moment in unit cell = -0.0000 0.0000 -6.9774 D Electric field for dipole correction = 0.000000 -0.000000 0.001929 Ry/Bohr/e siesta: 7 -117979.2894 -117979.2159 -117979.2950 0.0909 -5.0481 Dipole moment in unit cell = -0.0000 0.0000 -6.9704 D Electric field for dipole correction = 0.000000 -0.000000 0.001927 Ry/Bohr/e siesta: 8 -117979.2801 -117979.2138 -117979.2926 0.0838 -5.0348 Dipole moment in unit cell = -0.0000 0.0000 -6.9887 D Electric field for dipole correction = 0.000000 -0.000000 0.001932 Ry/Bohr/e siesta: 9 -117979.2706 -117979.1956 -117979.2743 0.0517 -4.9701 Dipole moment in unit cell = -0.0000 0.0000 -7.0543 D Electric field for dipole correction = 0.000000 -0.000000 0.001950 Ry/Bohr/e siesta: 10 -117979.2735 -117979.1846 -117979.2638 0.0377 -4.9428 Dipole moment in unit cell = -0.0000 0.0000 -6.9949 D Electric field for dipole correction = 0.000000 -0.000000 0.001933 Ry/Bohr/e siesta: 11 -117979.2738 -117979.1828 -117979.2587 0.0399 -4.9491 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: 12 -117979.2759 -117979.1799 -117979.2556 0.0489 -4.9549 Dipole moment in unit cell = -0.0000 0.0000 -6.7923 D Electric field for dipole correction = 0.000000 -0.000000 0.001877 Ry/Bohr/e siesta: 13 -117979.2715 -117979.1784 -117979.2534 0.0504 -4.9767 Dipole moment in unit cell = -0.0000 0.0000 -6.7456 D Electric field for dipole correction = 0.000000 -0.000000 0.001864 Ry/Bohr/e siesta: 14 -117979.2682 -117979.1818 -117979.2573 0.0467 -4.9976 Dipole moment in unit cell = -0.0000 0.0000 -6.8018 D Electric field for dipole correction = 0.000000 -0.000000 0.001880 Ry/Bohr/e siesta: 15 -117979.2643 -117979.1877 -117979.2628 0.0291 -5.0036 Dipole moment in unit cell = -0.0000 0.0000 -6.7929 D Electric field for dipole correction = 0.000000 -0.000000 0.001878 Ry/Bohr/e siesta: 16 -117979.2621 -117979.1917 -117979.2656 0.0255 -5.0124 Dipole moment in unit cell = -0.0000 0.0000 -6.8196 D Electric field for dipole correction = 0.000000 -0.000000 0.001885 Ry/Bohr/e siesta: 17 -117979.2614 -117979.1943 -117979.2690 0.0174 -5.0137 Dipole moment in unit cell = -0.0000 0.0000 -6.8873 D Electric field for dipole correction = 0.000000 -0.000000 0.001904 Ry/Bohr/e siesta: 18 -117979.2587 -117979.2036 -117979.2780 0.0142 -5.0168 Dipole moment in unit cell = -0.0000 0.0000 -6.9527 D Electric field for dipole correction = 0.000000 -0.000000 0.001922 Ry/Bohr/e siesta: 19 -117979.2570 -117979.2090 -117979.2837 0.0125 -5.0117 Dipole moment in unit cell = -0.0000 0.0000 -6.9872 D Electric field for dipole correction = 0.000000 -0.000000 0.001931 Ry/Bohr/e siesta: 20 -117979.2561 -117979.2139 -117979.2888 0.0111 -5.0091 Dipole moment in unit cell = -0.0000 0.0000 -6.9793 D Electric field for dipole correction = 0.000000 -0.000000 0.001929 Ry/Bohr/e siesta: 21 -117979.2561 -117979.2152 -117979.2904 0.0109 -5.0097 Dipole moment in unit cell = -0.0000 0.0000 -6.9691 D Electric field for dipole correction = 0.000000 -0.000000 0.001926 Ry/Bohr/e siesta: 22 -117979.2556 -117979.2238 -117979.2991 0.0060 -5.0121 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: 23 -117979.2554 -117979.2277 -117979.3030 0.0047 -5.0128 Dipole moment in unit cell = -0.0000 0.0000 -6.9606 D Electric field for dipole correction = 0.000000 -0.000000 0.001924 Ry/Bohr/e siesta: 24 -117979.2555 -117979.2337 -117979.3093 0.0038 -5.0133 Dipole moment in unit cell = -0.0000 0.0000 -6.9380 D Electric field for dipole correction = 0.000000 -0.000000 0.001918 Ry/Bohr/e siesta: 25 -117979.2556 -117979.2378 -117979.3134 0.0030 -5.0097 Dipole moment in unit cell = -0.0000 0.0000 -6.9374 D Electric field for dipole correction = 0.000000 -0.000000 0.001918 Ry/Bohr/e siesta: 26 -117979.2556 -117979.2389 -117979.3145 0.0031 -5.0098 Dipole moment in unit cell = -0.0000 0.0000 -6.9321 D Electric field for dipole correction = 0.000000 -0.000000 0.001916 Ry/Bohr/e siesta: 27 -117979.2555 -117979.2414 -117979.3170 0.0029 -5.0100 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: 28 -117979.2556 -117979.2423 -117979.3180 0.0028 -5.0101 Dipole moment in unit cell = -0.0000 0.0000 -6.9403 D Electric field for dipole correction = 0.000000 -0.000000 0.001918 Ry/Bohr/e siesta: 29 -117979.2555 -117979.2482 -117979.3239 0.0022 -5.0084 Dipole moment in unit cell = -0.0000 0.0000 -6.9414 D Electric field for dipole correction = 0.000000 -0.000000 0.001919 Ry/Bohr/e siesta: 30 -117979.2556 -117979.2503 -117979.3259 0.0015 -5.0082 Dipole moment in unit cell = -0.0000 0.0000 -6.9389 D Electric field for dipole correction = 0.000000 -0.000000 0.001918 Ry/Bohr/e siesta: 31 -117979.2556 -117979.2508 -117979.3264 0.0014 -5.0085 Dipole moment in unit cell = -0.0000 0.0000 -6.9340 D Electric field for dipole correction = 0.000000 -0.000000 0.001917 Ry/Bohr/e siesta: 32 -117979.2557 -117979.2510 -117979.3266 0.0013 -5.0089 Dipole moment in unit cell = -0.0000 0.0000 -6.9333 D Electric field for dipole correction = 0.000000 -0.000000 0.001916 Ry/Bohr/e siesta: 33 -117979.2557 -117979.2514 -117979.3269 0.0012 -5.0095 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: 34 -117979.2557 -117979.2537 -117979.3293 0.0007 -5.0103 Dipole moment in unit cell = -0.0000 0.0000 -6.9280 D Electric field for dipole correction = 0.000000 -0.000000 0.001915 Ry/Bohr/e siesta: 35 -117979.2557 -117979.2543 -117979.3298 0.0008 -5.0104 Dipole moment in unit cell = -0.0000 0.0000 -6.9262 D Electric field for dipole correction = 0.000000 -0.000000 0.001914 Ry/Bohr/e siesta: 36 -117979.2557 -117979.2546 -117979.3301 0.0008 -5.0102 Dipole moment in unit cell = -0.0000 0.0000 -6.9288 D Electric field for dipole correction = 0.000000 -0.000000 0.001915 Ry/Bohr/e siesta: 37 -117979.2557 -117979.2539 -117979.3295 0.0005 -5.0103 Dipole moment in unit cell = -0.0000 0.0000 -6.9308 D Electric field for dipole correction = 0.000000 -0.000000 0.001916 Ry/Bohr/e siesta: E_KS(eV) = -117979.2540 siesta: Atomic forces (eV/Ang): 1 -1.352339 0.419231 1.001078 2 1.339668 0.930038 0.148615 3 0.251919 -0.153657 -0.070096 4 -0.309845 0.028307 -0.122533 5 -0.284444 -0.270200 0.055634 6 2.047513 1.168622 0.605620 7 -0.427694 0.957721 0.174858 8 -0.145287 0.032820 0.041267 9 1.463280 0.975356 0.347881 10 -1.281489 0.931905 0.111668 11 -0.140488 -1.844483 0.508964 12 -0.335269 -1.780423 0.086543 13 -0.415184 0.069974 0.033051 14 -0.110606 -0.164932 0.323333 15 0.568537 -0.187047 0.107262 16 0.260393 -0.314431 0.324549 17 -0.409540 0.978170 -0.609502 18 -0.082015 -1.495775 0.010590 19 0.047366 -0.164152 0.311344 20 -1.750327 -0.524993 -0.455988 21 -0.097353 -0.019594 0.363547 22 -0.168336 0.636584 5.247638 23 0.058090 -0.190810 0.173309 24 0.171651 -0.200300 0.658975 25 -0.045164 -0.015737 0.197125 26 0.029455 -0.066502 -0.055830 27 0.224845 0.189476 -0.005725 28 0.026326 -0.136130 0.020688 29 -0.228192 0.283855 0.101099 30 -0.030121 -0.025839 -0.259325 31 -0.015075 -0.005831 0.054723 32 -0.187760 -0.232519 -0.344626 33 0.034702 -0.080180 0.017270 34 0.960214 -1.244780 -4.445496 35 -0.034853 0.037887 -0.030302 36 0.136994 -0.108818 0.048074 37 -0.043505 0.140170 0.053357 38 -0.175499 0.020204 -0.048572 39 0.110791 0.193552 0.791402 40 0.093999 0.144199 0.041727 41 -0.024282 0.211553 0.233939 42 0.029536 -0.044459 -0.031486 43 0.013863 0.012799 0.138296 44 -0.153721 0.305272 -0.016846 45 -0.026382 -0.092748 0.065031 46 0.083710 0.009286 0.555283 47 0.029316 -0.077717 0.161535 48 -0.332710 0.269344 -0.245437 49 0.035376 -0.019008 0.265273 50 0.024091 -0.038706 0.131603 51 0.023497 0.103575 -0.493257 52 0.066668 -0.078068 0.246047 53 -0.053045 0.073708 -0.133176 54 -0.089070 -0.080894 0.249687 55 -0.011312 0.081734 0.177554 56 -0.052817 -0.056578 0.180289 57 0.026923 0.105715 0.111573 58 0.048941 -0.055281 -0.075718 59 -0.020148 0.102048 0.024293 60 -0.012973 -0.038100 -0.248641 61 -0.025577 -0.033853 0.047063 62 -0.046652 -0.033735 -0.027947 63 0.031102 -0.025983 0.034350 64 0.121175 -0.006828 -0.125234 65 0.002614 -0.034252 0.035369 66 -0.065171 0.064217 -0.113962 67 0.081594 -0.127498 -0.213090 68 0.006698 0.151780 -0.176033 69 -0.146393 -0.102820 -0.202413 70 -0.025992 0.082160 -0.093738 71 0.065893 -0.068708 -0.143389 72 0.022024 0.056582 -0.051954 73 0.004645 0.011281 -0.032122 74 0.006652 0.008712 -0.000784 75 -0.003730 0.008974 -0.021870 76 -0.016376 0.008096 0.029644 77 0.003783 0.009064 -0.022459 78 0.014805 -0.001444 0.052777 79 -0.011034 0.022941 0.062495 80 -0.003073 -0.031609 0.038113 81 0.021511 0.019166 0.042094 82 0.009393 -0.020080 0.021603 83 -0.007548 0.014885 0.028258 84 -0.004194 -0.016632 0.022762 85 -0.004857 0.019939 0.080238 86 -0.017153 0.052857 0.063308 87 -0.000020 0.021814 0.084537 88 0.006147 0.051761 0.049233 89 0.002721 0.023678 0.091065 90 0.007714 0.048698 0.078202 91 -0.004789 -0.030019 -0.134748 92 -0.006392 -0.010640 -0.115283 93 -0.006334 -0.019366 -0.115682 94 -0.001559 -0.012826 -0.109650 95 0.010201 -0.025862 -0.128883 96 0.007257 -0.006034 -0.110546 97 -0.000347 0.026844 0.160529 98 -0.001021 0.017265 0.168765 99 0.001415 0.026668 0.158587 100 0.004132 0.017549 0.166094 101 -0.000461 0.024208 0.156392 102 -0.001518 0.017471 0.163268 103 0.003480 -0.017107 0.021810 104 0.002921 -0.021239 0.016536 105 -0.003749 -0.016011 0.022836 106 -0.002885 -0.020365 0.016127 107 0.000666 -0.013813 0.026955 108 0.001220 -0.019421 0.020569 109 0.001884 -0.170394 -0.168983 110 0.002591 -0.167100 -0.174968 111 -0.001183 -0.169439 -0.169444 112 -0.001238 -0.165800 -0.176542 113 -0.001768 -0.168994 -0.169639 114 -0.002217 -0.167914 -0.173309 115 -0.002726 0.065137 -0.205094 116 -0.002670 0.073665 -0.203626 117 0.000828 0.065034 -0.202619 118 0.000171 0.071163 -0.203662 119 0.001623 0.062729 -0.206905 120 0.000660 0.073416 -0.204484 121 -0.000707 0.068098 -0.342411 122 -0.000901 0.065078 -0.338942 123 0.000263 0.069019 -0.337289 124 0.000653 0.066015 -0.335830 125 0.000335 0.067712 -0.349939 126 0.000437 0.063585 -0.350075 127 -0.000075 -0.029790 -0.205033 128 -0.000098 -0.030602 -0.207227 129 0.000041 -0.030662 -0.210004 130 0.000039 -0.031112 -0.209410 131 0.000035 -0.028585 -0.196698 132 -0.000007 -0.028957 -0.195650 133 0.494634 0.266495 -2.466537 ---------------------------------------- Tot -0.115640 -0.417323 -1.175484 ---------------------------------------- Max 5.247638 Res 0.492342 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 5.247638 constrained Stress-tensor-Voigt (kbar): -20.64 -19.08 -15.00 -0.52 -0.61 -0.11 (Free)E + p*V (eV/cell) -117918.9768 Target enthalpy (eV/cell) -117979.3295 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 6.711 1.839 -0.023 1.715 1.741 1.669 -0.086 -0.088 -0.083 0.007 0.005 0.004 0.006 0.007 2 6.754 1.844 -0.026 1.670 1.898 1.628 -0.082 -0.137 -0.070 0.007 0.006 0.004 0.006 0.007 3 6.735 1.850 -0.026 1.642 1.886 1.641 -0.075 -0.136 -0.076 0.006 0.006 0.004 0.006 0.006 4 6.737 1.872 -0.034 1.635 1.853 1.661 -0.077 -0.130 -0.074 0.006 0.007 0.006 0.006 0.005 5 6.746 1.847 -0.027 1.638 1.903 1.645 -0.073 -0.138 -0.078 0.006 0.006 0.004 0.006 0.007 6 6.769 1.846 -0.029 1.646 1.889 1.671 -0.079 -0.136 -0.071 0.007 0.007 0.005 0.007 0.007 7 6.766 1.844 -0.028 1.642 1.920 1.654 -0.081 -0.142 -0.072 0.007 0.006 0.004 0.006 0.006 8 6.740 1.847 -0.026 1.633 1.897 1.646 -0.076 -0.136 -0.074 0.007 0.006 0.004 0.006 0.007 9 6.687 1.809 -0.007 1.720 1.683 1.690 -0.079 -0.074 -0.082 0.006 0.004 0.003 0.006 0.007 10 6.752 1.844 -0.026 1.666 1.903 1.625 -0.082 -0.138 -0.069 0.007 0.006 0.004 0.007 0.007 11 6.769 1.850 -0.030 1.658 1.902 1.645 -0.067 -0.138 -0.083 0.006 0.007 0.005 0.007 0.007 12 6.674 1.811 -0.005 1.663 1.676 1.733 -0.077 -0.074 -0.080 0.007 0.007 0.003 0.003 0.006 25 6.801 1.858 -0.041 1.761 1.749 1.749 -0.103 -0.107 -0.098 0.007 0.008 0.006 0.007 0.006 26 6.805 1.859 -0.042 1.760 1.757 1.748 -0.102 -0.109 -0.101 0.007 0.008 0.005 0.008 0.007 27 6.806 1.858 -0.042 1.765 1.751 1.750 -0.104 -0.107 -0.099 0.007 0.008 0.006 0.008 0.006 28 6.809 1.859 -0.042 1.754 1.769 1.749 -0.102 -0.111 -0.101 0.007 0.008 0.006 0.008 0.007 29 6.823 1.858 -0.044 1.774 1.757 1.760 -0.106 -0.106 -0.103 0.007 0.008 0.006 0.008 0.007 30 6.795 1.859 -0.040 1.758 1.736 1.757 -0.102 -0.105 -0.102 0.006 0.007 0.006 0.008 0.006 31 6.812 1.859 -0.043 1.759 1.766 1.751 -0.102 -0.111 -0.101 0.007 0.008 0.006 0.008 0.007 32 6.816 1.858 -0.043 1.772 1.745 1.764 -0.106 -0.103 -0.104 0.007 0.008 0.006 0.008 0.006 33 6.810 1.858 -0.043 1.761 1.763 1.750 -0.103 -0.110 -0.101 0.007 0.008 0.006 0.008 0.007 34 6.859 1.862 -0.052 1.814 1.708 1.797 -0.120 -0.075 -0.117 0.008 0.009 0.008 0.009 0.007 35 6.809 1.859 -0.043 1.760 1.755 1.755 -0.102 -0.110 -0.101 0.007 0.008 0.006 0.008 0.007 36 6.816 1.858 -0.044 1.758 1.772 1.751 -0.103 -0.111 -0.101 0.007 0.008 0.006 0.008 0.007 49 6.821 1.854 -0.042 1.766 1.758 1.764 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 50 6.821 1.854 -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 6.843 1.854 -0.045 1.782 1.757 1.780 -0.110 -0.102 -0.110 0.007 0.008 0.006 0.008 0.007 52 6.820 1.854 -0.042 1.768 1.755 1.763 -0.105 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.833 1.854 -0.043 1.773 1.761 1.772 -0.107 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 54 6.819 1.855 -0.041 1.768 1.755 1.763 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.824 1.855 -0.043 1.764 1.761 1.767 -0.104 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 56 6.825 1.855 -0.043 1.767 1.762 1.765 -0.105 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 57 6.824 1.855 -0.043 1.764 1.760 1.768 -0.104 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 58 6.831 1.855 -0.044 1.770 1.763 1.770 -0.107 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 59 6.828 1.855 -0.043 1.766 1.766 1.767 -0.105 -0.108 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.837 1.856 -0.045 1.776 1.759 1.777 -0.108 -0.105 -0.108 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 -0.107 -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 1.772 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 1.747 1.769 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.818 1.855 -0.041 1.766 1.747 1.769 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.766 1.747 1.769 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 83 6.818 1.855 -0.042 1.766 1.748 1.769 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.747 1.769 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.788 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 1.788 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 11.161 0.356 0.231 1.967 1.979 1.969 1.980 1.959 0.008 0.008 0.009 0.007 0.008 0.233 0.234 0.212 14 11.128 0.310 0.254 1.957 1.976 1.960 1.973 1.951 0.010 0.009 0.011 0.009 0.011 0.231 0.233 0.232 15 11.142 0.331 0.238 1.965 1.976 1.968 1.978 1.958 0.009 0.008 0.010 0.007 0.009 0.233 0.235 0.217 16 11.142 0.319 0.254 1.955 1.976 1.965 1.974 1.950 0.010 0.008 0.011 0.009 0.011 0.232 0.233 0.235 17 11.140 0.280 0.297 1.975 1.969 1.970 1.980 1.962 0.007 0.007 0.008 0.006 0.005 0.227 0.236 0.212 18 11.122 0.300 0.262 1.950 1.979 1.961 1.972 1.958 0.009 0.008 0.010 0.010 0.010 0.211 0.239 0.243 19 11.147 0.327 0.244 1.953 1.975 1.966 1.975 1.963 0.010 0.008 0.010 0.008 0.010 0.233 0.233 0.231 20 11.130 0.271 0.301 1.962 1.976 1.968 1.972 1.971 0.005 0.007 0.008 0.007 0.007 0.220 0.235 0.220 21 11.147 0.331 0.242 1.953 1.975 1.965 1.975 1.963 0.010 0.008 0.010 0.008 0.010 0.232 0.232 0.232 22 11.158 0.297 0.333 1.975 1.973 1.943 1.965 1.979 0.005 0.009 0.010 0.009 0.006 0.209 0.221 0.226 23 11.128 0.308 0.255 1.954 1.973 1.960 1.973 1.953 0.011 0.009 0.011 0.009 0.011 0.232 0.235 0.233 24 11.169 0.340 0.241 1.968 1.976 1.969 1.976 1.954 0.009 0.008 0.010 0.007 0.009 0.233 0.232 0.237 37 11.185 0.360 0.224 1.976 1.980 1.974 1.979 1.973 0.006 0.005 0.007 0.005 0.006 0.230 0.225 0.235 38 11.170 0.341 0.234 1.973 1.979 1.972 1.979 1.973 0.006 0.005 0.007 0.005 0.007 0.232 0.225 0.232 39 11.170 0.332 0.241 1.976 1.979 1.971 1.979 1.976 0.005 0.005 0.007 0.006 0.006 0.223 0.228 0.237 40 11.185 0.364 0.222 1.973 1.979 1.973 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.235 0.225 0.231 41 11.175 0.334 0.238 1.975 1.979 1.972 1.979 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.236 42 11.180 0.356 0.226 1.973 1.979 1.972 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.234 0.225 0.231 43 11.176 0.351 0.228 1.974 1.979 1.972 1.978 1.975 0.006 0.005 0.007 0.006 0.006 0.230 0.224 0.235 44 11.173 0.337 0.236 1.975 1.979 1.973 1.978 1.973 0.006 0.005 0.007 0.005 0.006 0.233 0.226 0.233 45 11.169 0.331 0.240 1.974 1.979 1.973 1.978 1.975 0.005 0.005 0.007 0.005 0.006 0.230 0.226 0.235 46 11.163 0.317 0.249 1.977 1.978 1.971 1.978 1.976 0.005 0.005 0.007 0.006 0.005 0.233 0.229 0.229 47 11.175 0.345 0.232 1.974 1.979 1.972 1.978 1.975 0.006 0.005 0.007 0.006 0.006 0.231 0.224 0.236 48 11.165 0.299 0.262 1.975 1.979 1.971 1.979 1.974 0.006 0.005 0.006 0.005 0.006 0.234 0.235 0.229 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 0.005 0.232 0.228 0.232 62 11.169 0.323 0.242 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.005 0.231 0.230 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 0.229 0.232 64 11.167 0.319 0.244 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.005 0.230 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 0.005 0.231 0.229 0.232 66 11.159 0.313 0.246 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.229 0.227 0.232 67 11.169 0.333 0.236 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.227 68 11.175 0.341 0.232 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.230 0.232 69 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 0.230 0.228 70 11.173 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 0.229 0.231 71 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 0.231 0.229 0.229 72 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 0.230 0.228 0.231 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.231 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 0.232 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 0.232 0.231 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 1.974 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 1.978 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 1.977 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 1.978 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 1.977 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 0.200 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.196 0.716 0.022 0.226 0.238 0.236 0.112 0.055 0.100 0.125 0.094 0.075 0.076 0.122 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1289 MB siesta: ============================== Begin CG move = 18 ============================== outcoor: Atomic coordinates (fractional): 0.46780978 0.42832652 0.37951934 1 1 O 0.48152289 0.91628116 0.37390227 1 2 O 0.98507441 0.16966628 0.37479509 1 3 O 0.98469873 0.67081487 0.37699879 1 4 O 0.65037492 0.17156284 0.37422143 1 5 O 0.64845606 0.67089733 0.37498528 1 6 O 0.81679197 0.42093941 0.37459865 1 7 O 0.81716840 0.92202764 0.37364324 1 8 O 0.15517352 0.42561289 0.38171377 1 9 O 0.15371512 0.91582887 0.37412764 1 10 O 0.31790592 0.16843639 0.37521657 1 11 O 0.31200687 0.65514993 0.38322435 1 12 O 0.65077231 0.33795522 0.36603717 2 13 Zn 0.65167478 0.83781359 0.36447586 2 14 Zn 0.97856567 0.33575466 0.36556291 2 15 Zn 0.98273776 0.83806979 0.36527516 2 16 Zn 0.32341035 0.32479352 0.36282277 2 17 Zn 0.31780856 0.83743593 0.36612215 2 18 Zn 0.48472777 0.08615621 0.36427529 2 19 Zn 0.49600987 0.58870947 0.36324185 2 20 Zn 0.15112550 0.08544479 0.36415841 2 21 Zn 0.13203153 0.60497672 0.35666715 2 22 Zn 0.81743826 0.08892900 0.36424215 2 23 Zn 0.81717737 0.58930636 0.36434872 2 24 Zn 0.64912074 0.33044307 0.32263958 1 25 O 0.65074084 0.82854949 0.32171713 1 26 O 0.98600914 0.33031983 0.32293793 1 27 O 0.98513713 0.82809896 0.32211494 1 28 O 0.31777096 0.32973463 0.32140899 1 29 O 0.31720363 0.82471347 0.32351687 1 30 O 0.48404708 0.08094343 0.32122207 1 31 O 0.48357498 0.58090130 0.32191609 1 32 O 0.15124161 0.08113950 0.32126935 1 33 O 0.15116433 0.58259839 0.31910330 1 34 O 0.81785524 0.08123810 0.32131814 1 35 O 0.81751778 0.58053055 0.32151259 1 36 O 0.81761495 0.41166642 0.30933995 2 37 Zn 0.81848324 0.91266721 0.30932122 2 38 Zn 0.14997630 0.40853813 0.30736433 2 39 Zn 0.15149746 0.91209611 0.30936269 2 40 Zn 0.48511761 0.41219122 0.30838863 2 41 Zn 0.48325672 0.91242397 0.30944153 2 42 Zn 0.65091635 0.16334974 0.30784959 2 43 Zn 0.65188447 0.66236059 0.30770026 2 44 Zn 0.31781424 0.16227369 0.30751329 2 45 Zn 0.32150124 0.66428840 0.30648731 2 46 Zn 0.98434318 0.16349779 0.30795589 2 47 Zn 0.97974220 0.66410463 0.30714073 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 0.28308259 0.51442974 0.39832290 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 -3.5703 D Electric field for dipole correction = 0.000000 -0.000000 0.000987 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117980.9251 -117979.4461 -117979.5217 0.1867 -4.8598 Dipole moment in unit cell = -0.0000 0.0000 -135.9141 D Electric field for dipole correction = 0.000000 -0.000000 0.037567 Ry/Bohr/e siesta: 2 -123666.1209 -117909.1440 -117909.1937 38.1763 -0.7424 Dipole moment in unit cell = -0.0000 0.0000 -4.8943 D Electric field for dipole correction = 0.000000 -0.000000 0.001353 Ry/Bohr/e siesta: 3 -117980.0108 -117979.4361 -117979.5365 0.1272 -4.8920 Dipole moment in unit cell = -0.0000 0.0000 -5.6067 D Electric field for dipole correction = 0.000000 -0.000000 0.001550 Ry/Bohr/e siesta: 4 -117979.8200 -117979.4294 -117979.5195 0.1220 -4.8637 Dipole moment in unit cell = -0.0000 0.0000 -5.7929 D Electric field for dipole correction = 0.000000 -0.000000 0.001601 Ry/Bohr/e siesta: 5 -117979.7782 -117979.4308 -117979.5136 0.1186 -4.8625 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: 6 -117979.6961 -117979.4364 -117979.5169 0.1058 -4.8693 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: 7 -117979.6768 -117979.4431 -117979.5184 0.1003 -4.8905 Dipole moment in unit cell = -0.0000 0.0000 -6.0306 D Electric field for dipole correction = 0.000000 -0.000000 0.001667 Ry/Bohr/e siesta: 8 -117979.6412 -117979.4737 -117979.5488 0.0679 -5.0185 Dipole moment in unit cell = -0.0000 0.0000 -6.2945 D Electric field for dipole correction = 0.000000 -0.000000 0.001740 Ry/Bohr/e siesta: 9 -117979.6276 -117979.4717 -117979.5570 0.0589 -5.0199 Dipole moment in unit cell = -0.0000 0.0000 -6.6082 D Electric field for dipole correction = 0.000000 -0.000000 0.001827 Ry/Bohr/e siesta: 10 -117979.6233 -117979.4727 -117979.5531 0.0700 -5.0053 Dipole moment in unit cell = -0.0000 0.0000 -6.6289 D Electric field for dipole correction = 0.000000 -0.000000 0.001832 Ry/Bohr/e siesta: 11 -117979.6229 -117979.4729 -117979.5479 0.0614 -5.0047 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: 12 -117979.6211 -117979.4808 -117979.5554 0.0312 -5.0038 Dipole moment in unit cell = -0.0000 0.0000 -6.7571 D Electric field for dipole correction = 0.000000 -0.000000 0.001868 Ry/Bohr/e siesta: 13 -117979.6190 -117979.4892 -117979.5627 0.0261 -4.9982 Dipole moment in unit cell = -0.0000 0.0000 -6.8476 D Electric field for dipole correction = 0.000000 -0.000000 0.001893 Ry/Bohr/e siesta: 14 -117979.6119 -117979.5016 -117979.5760 0.0220 -4.9665 Dipole moment in unit cell = -0.0000 0.0000 -6.8365 D Electric field for dipole correction = 0.000000 -0.000000 0.001890 Ry/Bohr/e siesta: 15 -117979.6101 -117979.5061 -117979.5819 0.0235 -4.9596 Dipole moment in unit cell = -0.0000 0.0000 -6.7517 D Electric field for dipole correction = 0.000000 -0.000000 0.001866 Ry/Bohr/e siesta: 16 -117979.6072 -117979.5234 -117979.5996 0.0115 -4.9422 Dipole moment in unit cell = -0.0000 0.0000 -6.7537 D Electric field for dipole correction = 0.000000 -0.000000 0.001867 Ry/Bohr/e siesta: 17 -117979.6070 -117979.5247 -117979.6006 0.0138 -4.9402 Dipole moment in unit cell = -0.0000 0.0000 -6.6515 D Electric field for dipole correction = 0.000000 -0.000000 0.001838 Ry/Bohr/e siesta: 18 -117979.6054 -117979.5376 -117979.6134 0.0114 -4.9510 Dipole moment in unit cell = -0.0000 0.0000 -6.6047 D Electric field for dipole correction = 0.000000 -0.000000 0.001826 Ry/Bohr/e siesta: 19 -117979.6051 -117979.5407 -117979.6161 0.0102 -4.9537 Dipole moment in unit cell = -0.0000 0.0000 -6.5403 D Electric field for dipole correction = 0.000000 -0.000000 0.001808 Ry/Bohr/e siesta: 20 -117979.6050 -117979.5492 -117979.6248 0.0066 -4.9591 Dipole moment in unit cell = -0.0000 0.0000 -6.5278 D Electric field for dipole correction = 0.000000 -0.000000 0.001804 Ry/Bohr/e siesta: 21 -117979.6048 -117979.5547 -117979.6302 0.0058 -4.9607 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: 22 -117979.6048 -117979.5591 -117979.6344 0.0053 -4.9652 Dipole moment in unit cell = -0.0000 0.0000 -6.5233 D Electric field for dipole correction = 0.000000 -0.000000 0.001803 Ry/Bohr/e siesta: 23 -117979.6047 -117979.5631 -117979.6384 0.0051 -4.9653 Dipole moment in unit cell = -0.0000 0.0000 -6.5245 D Electric field for dipole correction = 0.000000 -0.000000 0.001803 Ry/Bohr/e siesta: 24 -117979.6046 -117979.5632 -117979.6384 0.0051 -4.9653 Dipole moment in unit cell = -0.0000 0.0000 -6.5263 D Electric field for dipole correction = 0.000000 -0.000000 0.001804 Ry/Bohr/e siesta: 25 -117979.6044 -117979.5700 -117979.6452 0.0040 -4.9674 Dipole moment in unit cell = -0.0000 0.0000 -6.5322 D Electric field for dipole correction = 0.000000 -0.000000 0.001806 Ry/Bohr/e siesta: 26 -117979.6043 -117979.5715 -117979.6467 0.0035 -4.9672 Dipole moment in unit cell = -0.0000 0.0000 -6.5312 D Electric field for dipole correction = 0.000000 -0.000000 0.001805 Ry/Bohr/e siesta: 27 -117979.6043 -117979.5754 -117979.6507 0.0028 -4.9672 Dipole moment in unit cell = -0.0000 0.0000 -6.5340 D Electric field for dipole correction = 0.000000 -0.000000 0.001806 Ry/Bohr/e siesta: 28 -117979.6040 -117979.5877 -117979.6630 0.0011 -4.9628 Dipole moment in unit cell = -0.0000 0.0000 -6.5332 D Electric field for dipole correction = 0.000000 -0.000000 0.001806 Ry/Bohr/e siesta: 29 -117979.6040 -117979.5881 -117979.6634 0.0010 -4.9630 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: 30 -117979.6041 -117979.5907 -117979.6660 0.0006 -4.9638 Dipole moment in unit cell = -0.0000 0.0000 -6.5301 D Electric field for dipole correction = 0.000000 -0.000000 0.001805 Ry/Bohr/e siesta: 31 -117979.6040 -117979.5910 -117979.6664 0.0006 -4.9639 Dipole moment in unit cell = -0.0000 0.0000 -6.5322 D Electric field for dipole correction = 0.000000 -0.000000 0.001805 Ry/Bohr/e siesta: 32 -117979.6040 -117979.5921 -117979.6675 0.0008 -4.9641 Dipole moment in unit cell = -0.0000 0.0000 -6.5294 D Electric field for dipole correction = 0.000000 -0.000000 0.001805 Ry/Bohr/e siesta: 33 -117979.6041 -117979.5957 -117979.6711 0.0008 -4.9646 Dipole moment in unit cell = -0.0000 0.0000 -6.5280 D Electric field for dipole correction = 0.000000 -0.000000 0.001804 Ry/Bohr/e siesta: 34 -117979.6040 -117979.5965 -117979.6719 0.0008 -4.9647 Dipole moment in unit cell = -0.0000 0.0000 -6.5212 D Electric field for dipole correction = 0.000000 -0.000000 0.001802 Ry/Bohr/e siesta: 35 -117979.6040 -117979.5987 -117979.6741 0.0006 -4.9648 Dipole moment in unit cell = -0.0000 0.0000 -6.5221 D Electric field for dipole correction = 0.000000 -0.000000 0.001803 Ry/Bohr/e siesta: 36 -117979.6040 -117979.5990 -117979.6745 0.0006 -4.9646 Dipole moment in unit cell = -0.0000 0.0000 -6.5225 D Electric field for dipole correction = 0.000000 -0.000000 0.001803 Ry/Bohr/e siesta: 37 -117979.6040 -117979.5995 -117979.6750 0.0006 -4.9645 Dipole moment in unit cell = -0.0000 0.0000 -6.5204 D Electric field for dipole correction = 0.000000 -0.000000 0.001802 Ry/Bohr/e siesta: 38 -117979.6040 -117979.6012 -117979.6766 0.0003 -4.9646 Dipole moment in unit cell = -0.0000 0.0000 -6.5201 D Electric field for dipole correction = 0.000000 -0.000000 0.001802 Ry/Bohr/e siesta: E_KS(eV) = -117979.6015 siesta: Atomic forces (eV/Ang): 1 -1.323461 0.552517 1.052307 2 0.725745 0.491646 0.134866 3 0.172318 -0.048169 -0.046616 4 -0.163976 -0.007696 -0.053916 5 -0.200960 -0.169501 0.050398 6 1.045939 0.558114 0.310774 7 -0.239610 0.556313 0.109647 8 -0.098276 0.037051 0.067542 9 0.872953 0.691487 0.295857 10 -0.684688 0.504986 0.087673 11 -0.103823 -0.834686 0.251112 12 -0.246945 -0.557582 -0.072243 13 -0.215668 0.084420 0.052521 14 -0.083595 -0.121318 0.222439 15 0.331560 0.068124 0.318549 16 0.159661 -0.204193 0.357443 17 -0.233758 0.504182 -0.129316 18 -0.034603 -0.636080 -0.016049 19 -0.016050 -0.139374 0.229428 20 -0.810345 -0.237371 -0.207363 21 -0.030846 -0.027331 0.270897 22 -0.187676 0.176085 1.937539 23 0.052011 -0.103756 0.127369 24 0.103847 -0.120233 0.474815 25 -0.046347 0.011810 0.191133 26 0.023920 -0.028892 -0.008977 27 0.118944 0.097560 0.053153 28 -0.003168 -0.056270 0.053886 29 -0.121382 0.173145 0.136519 30 -0.004961 -0.030821 -0.023726 31 0.002150 -0.014078 0.073921 32 -0.108328 -0.128199 -0.086984 33 0.017915 -0.057967 0.046658 34 0.363829 -0.617914 -1.093785 35 -0.024866 0.022654 0.016803 36 0.055163 -0.061230 0.086934 37 -0.028750 0.070317 0.100734 38 -0.089435 0.013968 0.006274 39 0.076605 0.214983 0.568972 40 0.085553 0.046831 0.082255 41 -0.017876 0.125170 0.172594 42 -0.016329 -0.044740 0.032091 43 0.003949 0.018530 0.116307 44 -0.113055 0.144435 0.036551 45 -0.011933 -0.051480 0.082927 46 0.033544 -0.025013 0.416384 47 0.010927 -0.041622 0.131829 48 -0.174723 0.132090 0.002220 49 0.031139 -0.019998 0.194548 50 0.017796 -0.035474 0.089809 51 0.015725 0.051097 -0.556880 52 0.061239 -0.060875 0.183637 53 -0.042686 0.060379 -0.134070 54 -0.076999 -0.070541 0.193783 55 -0.008978 0.069114 0.121420 56 -0.043642 -0.043109 0.122799 57 0.021066 0.093463 0.069987 58 0.019646 -0.025674 -0.222443 59 -0.016676 0.087421 -0.007212 60 0.013186 -0.004979 -0.344719 61 -0.025091 -0.029175 0.041538 62 -0.036884 -0.031831 -0.028588 63 0.028953 -0.019752 0.028462 64 0.090920 -0.007943 -0.107819 65 0.004443 -0.029973 0.027267 66 -0.045659 0.043580 -0.062708 67 0.058393 -0.097383 -0.194690 68 0.004206 0.113641 -0.167832 69 -0.109021 -0.078496 -0.187573 70 -0.022232 0.064943 -0.096608 71 0.052315 -0.057027 -0.132841 72 0.020717 0.049592 -0.066509 73 0.004298 0.009891 -0.030613 74 0.004051 0.009117 -0.004413 75 -0.002679 0.007829 -0.021283 76 -0.010429 0.008522 0.018265 77 0.003039 0.008263 -0.022256 78 0.011507 0.001857 0.034148 79 -0.006862 0.016965 0.048873 80 -0.002311 -0.023927 0.031802 81 0.014985 0.013949 0.032020 82 0.007610 -0.015420 0.019983 83 -0.005250 0.011399 0.025053 84 -0.003219 -0.014358 0.023898 85 -0.003587 0.025126 0.080832 86 -0.011923 0.047878 0.067912 87 -0.000532 0.027997 0.085795 88 0.003588 0.047251 0.059242 89 0.001996 0.026685 0.091184 90 0.005135 0.044260 0.079912 91 -0.003538 -0.026936 -0.124941 92 -0.004564 -0.012414 -0.114374 93 -0.004140 -0.020009 -0.113145 94 -0.000549 -0.014116 -0.110008 95 0.006757 -0.024350 -0.123544 96 0.004441 -0.007622 -0.110193 97 -0.000186 0.025340 0.159425 98 -0.000505 0.018404 0.165828 99 0.001023 0.025326 0.158150 100 0.003046 0.018798 0.164057 101 -0.000236 0.023305 0.156684 102 -0.000962 0.018609 0.161992 103 0.003067 -0.017093 0.020335 104 0.002660 -0.020663 0.017034 105 -0.003030 -0.016233 0.020429 106 -0.002262 -0.019758 0.016006 107 0.000356 -0.014272 0.023768 108 0.000832 -0.018854 0.020157 109 0.001329 -0.170177 -0.169242 110 0.002010 -0.167655 -0.173789 111 -0.000896 -0.169237 -0.169640 112 -0.000895 -0.166556 -0.174811 113 -0.001503 -0.168634 -0.170020 114 -0.001975 -0.168195 -0.172726 115 -0.002119 0.066279 -0.204501 116 -0.002291 0.072628 -0.203644 117 0.000487 0.066204 -0.202481 118 -0.000062 0.070244 -0.203939 119 0.001355 0.063824 -0.206001 120 0.000510 0.072265 -0.204045 121 -0.000556 0.067758 -0.342124 122 -0.000725 0.065511 -0.338880 123 0.000176 0.068730 -0.336908 124 0.000575 0.066449 -0.335742 125 0.000250 0.067351 -0.349773 126 0.000351 0.064019 -0.350042 127 -0.000064 -0.029885 -0.205253 128 -0.000074 -0.030607 -0.207492 129 0.000037 -0.030734 -0.210208 130 0.000028 -0.031088 -0.209671 131 0.000031 -0.028697 -0.196934 132 -0.000019 -0.028980 -0.195902 133 0.926640 -0.827354 -2.128748 ---------------------------------------- Tot -0.232797 -0.083890 -0.871402 ---------------------------------------- Max 2.128748 Res 0.260442 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 2.128748 constrained Stress-tensor-Voigt (kbar): -20.53 -19.75 -13.93 -0.46 -0.17 -0.36 (Free)E + p*V (eV/cell) -117919.8895 Target enthalpy (eV/cell) -117979.6769 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 6.704 1.851 -0.026 1.702 1.751 1.654 -0.082 -0.094 -0.078 0.006 0.005 0.004 0.005 0.007 2 6.754 1.845 -0.027 1.663 1.903 1.631 -0.081 -0.139 -0.071 0.007 0.006 0.004 0.006 0.006 3 6.741 1.850 -0.027 1.644 1.895 1.639 -0.075 -0.138 -0.076 0.006 0.006 0.004 0.006 0.006 4 6.747 1.870 -0.035 1.643 1.863 1.660 -0.078 -0.132 -0.074 0.006 0.007 0.006 0.006 0.006 5 6.744 1.847 -0.027 1.638 1.905 1.641 -0.074 -0.138 -0.077 0.006 0.006 0.004 0.006 0.007 6 6.764 1.848 -0.029 1.640 1.890 1.672 -0.079 -0.136 -0.074 0.007 0.006 0.004 0.006 0.006 7 6.762 1.845 -0.028 1.638 1.915 1.657 -0.079 -0.142 -0.074 0.007 0.006 0.004 0.006 0.006 8 6.742 1.847 -0.026 1.631 1.899 1.648 -0.076 -0.136 -0.075 0.007 0.006 0.004 0.006 0.007 9 6.698 1.814 -0.010 1.726 1.666 1.715 -0.082 -0.073 -0.086 0.006 0.005 0.003 0.006 0.007 10 6.753 1.845 -0.026 1.664 1.906 1.628 -0.081 -0.139 -0.071 0.007 0.006 0.004 0.006 0.006 11 6.760 1.852 -0.030 1.663 1.898 1.636 -0.071 -0.137 -0.080 0.006 0.006 0.005 0.007 0.007 12 6.719 1.820 -0.014 1.731 1.671 1.738 -0.096 -0.075 -0.085 0.008 0.008 0.004 0.003 0.006 25 6.804 1.857 -0.041 1.761 1.753 1.749 -0.103 -0.107 -0.099 0.007 0.008 0.006 0.008 0.006 26 6.807 1.859 -0.042 1.759 1.760 1.749 -0.102 -0.110 -0.101 0.007 0.008 0.006 0.008 0.007 27 6.809 1.858 -0.042 1.768 1.751 1.753 -0.105 -0.107 -0.100 0.007 0.008 0.006 0.008 0.006 28 6.810 1.858 -0.042 1.754 1.770 1.749 -0.102 -0.111 -0.101 0.007 0.008 0.006 0.008 0.007 29 6.826 1.858 -0.045 1.777 1.758 1.761 -0.107 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 30 6.800 1.858 -0.041 1.758 1.740 1.760 -0.102 -0.105 -0.103 0.006 0.007 0.006 0.008 0.007 31 6.812 1.859 -0.043 1.759 1.767 1.750 -0.102 -0.111 -0.101 0.007 0.008 0.006 0.008 0.007 32 6.818 1.858 -0.044 1.770 1.748 1.765 -0.106 -0.104 -0.104 0.007 0.008 0.006 0.008 0.007 33 6.811 1.859 -0.043 1.760 1.765 1.749 -0.103 -0.111 -0.101 0.007 0.008 0.006 0.008 0.007 34 6.843 1.865 -0.051 1.799 1.725 1.787 -0.115 -0.092 -0.113 0.008 0.008 0.007 0.009 0.007 35 6.809 1.859 -0.043 1.759 1.758 1.754 -0.102 -0.110 -0.101 0.007 0.008 0.006 0.008 0.007 36 6.815 1.858 -0.043 1.756 1.772 1.752 -0.103 -0.112 -0.101 0.007 0.008 0.006 0.008 0.007 49 6.823 1.854 -0.042 1.767 1.759 1.765 -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 1.765 -0.105 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.842 1.854 -0.045 1.781 1.761 1.778 -0.110 -0.103 -0.110 0.007 0.008 0.006 0.008 0.007 52 6.821 1.854 -0.042 1.769 1.756 1.763 -0.105 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.832 1.854 -0.043 1.772 1.761 1.771 -0.107 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 54 6.821 1.854 -0.042 1.769 1.755 1.764 -0.105 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.824 1.855 -0.043 1.765 1.762 1.767 -0.104 -0.108 -0.105 0.007 0.008 0.006 0.008 0.007 56 6.826 1.855 -0.043 1.767 1.762 1.766 -0.105 -0.108 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.824 1.855 -0.043 1.765 1.760 1.768 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 58 6.833 1.855 -0.044 1.771 1.765 1.771 -0.107 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 59 6.828 1.855 -0.043 1.766 1.766 1.767 -0.105 -0.108 -0.106 0.007 0.008 0.006 0.008 0.007 60 6.839 1.855 -0.045 1.774 1.763 1.776 -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 -0.108 -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 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.818 1.855 -0.041 1.766 1.748 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.766 1.747 1.769 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.041 1.766 1.747 1.769 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.766 1.747 1.769 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.818 1.855 -0.041 1.766 1.748 1.769 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.747 1.769 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -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 1.787 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 1.788 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 1.735 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 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 11.161 0.352 0.232 1.966 1.978 1.969 1.980 1.959 0.009 0.008 0.009 0.007 0.009 0.233 0.234 0.217 14 11.127 0.307 0.256 1.956 1.975 1.960 1.973 1.949 0.011 0.009 0.011 0.009 0.011 0.231 0.235 0.233 15 11.150 0.343 0.234 1.966 1.976 1.968 1.979 1.960 0.009 0.008 0.010 0.007 0.009 0.233 0.235 0.215 16 11.141 0.316 0.255 1.955 1.976 1.965 1.974 1.951 0.010 0.008 0.011 0.009 0.010 0.232 0.234 0.236 17 11.153 0.297 0.284 1.974 1.970 1.970 1.980 1.965 0.007 0.007 0.008 0.006 0.005 0.231 0.236 0.212 18 11.143 0.326 0.249 1.954 1.980 1.965 1.974 1.963 0.008 0.007 0.010 0.009 0.009 0.205 0.237 0.246 19 11.144 0.322 0.248 1.952 1.975 1.965 1.974 1.961 0.010 0.008 0.010 0.009 0.010 0.234 0.234 0.232 20 11.144 0.290 0.286 1.965 1.976 1.969 1.974 1.971 0.005 0.007 0.008 0.007 0.007 0.224 0.235 0.218 21 11.142 0.324 0.246 1.952 1.975 1.964 1.974 1.962 0.010 0.009 0.011 0.009 0.010 0.233 0.233 0.232 22 11.168 0.312 0.311 1.975 1.974 1.956 1.969 1.978 0.004 0.008 0.009 0.008 0.006 0.208 0.223 0.228 23 11.128 0.308 0.256 1.953 1.973 1.960 1.973 1.952 0.011 0.009 0.011 0.009 0.011 0.232 0.235 0.233 24 11.161 0.332 0.244 1.967 1.975 1.968 1.976 1.953 0.009 0.008 0.010 0.007 0.009 0.233 0.234 0.237 37 11.180 0.353 0.228 1.975 1.980 1.973 1.979 1.973 0.006 0.005 0.007 0.005 0.006 0.231 0.226 0.234 38 11.169 0.338 0.236 1.973 1.979 1.971 1.979 1.973 0.006 0.005 0.007 0.005 0.007 0.233 0.225 0.232 39 11.159 0.315 0.248 1.976 1.979 1.971 1.979 1.975 0.005 0.005 0.006 0.005 0.006 0.225 0.229 0.235 40 11.180 0.356 0.226 1.973 1.979 1.973 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.234 0.225 0.231 41 11.170 0.328 0.241 1.975 1.979 1.972 1.979 1.974 0.006 0.005 0.006 0.005 0.006 0.231 0.229 0.235 42 11.176 0.350 0.229 1.973 1.979 1.972 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.234 0.225 0.230 43 11.173 0.345 0.231 1.974 1.979 1.972 1.978 1.975 0.006 0.005 0.007 0.006 0.006 0.230 0.224 0.234 44 11.171 0.334 0.239 1.975 1.979 1.973 1.978 1.973 0.006 0.005 0.007 0.005 0.006 0.232 0.226 0.233 45 11.166 0.327 0.242 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.229 0.226 0.235 46 11.159 0.307 0.253 1.976 1.978 1.971 1.978 1.975 0.005 0.005 0.006 0.005 0.005 0.233 0.230 0.230 47 11.173 0.341 0.234 1.974 1.979 1.972 1.978 1.975 0.006 0.005 0.007 0.006 0.006 0.230 0.225 0.235 48 11.162 0.298 0.262 1.975 1.979 1.971 1.979 1.974 0.006 0.005 0.006 0.005 0.006 0.234 0.234 0.230 61 11.166 0.323 0.241 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.232 62 11.168 0.322 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.230 0.232 63 11.166 0.322 0.242 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.232 64 11.167 0.318 0.245 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 0.323 0.241 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.232 66 11.157 0.312 0.247 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.229 0.226 0.232 67 11.169 0.333 0.236 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 0.340 0.233 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 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 0.006 0.005 0.006 0.231 0.230 0.229 70 11.172 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 0.228 0.231 71 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 0.231 0.229 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 0.245 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 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 0.371 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 0.371 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 1.978 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 1.977 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 0.200 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.144 0.721 0.024 0.225 0.230 0.239 0.097 0.057 0.090 0.117 0.086 0.077 0.068 0.114 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 5. Mean atomic displacement = 0.0353 * Maximum dynamic memory allocated = 1295 MB siesta: ============================== Begin CG move = 19 ============================== outcoor: Atomic coordinates (fractional): 0.46054961 0.43129182 0.38103158 1 1 O 0.48211287 0.91616391 0.37415509 1 2 O 0.98540794 0.16995790 0.37495513 1 3 O 0.98561257 0.67030080 0.37728209 1 4 O 0.64975228 0.17139990 0.37438131 1 5 O 0.64931536 0.67131618 0.37530860 1 6 O 0.81649028 0.42135471 0.37484323 1 7 O 0.81690436 0.92233380 0.37383873 1 8 O 0.15555724 0.42539829 0.38184873 1 9 O 0.15326376 0.91568816 0.37434777 1 10 O 0.31785729 0.16805060 0.37547585 1 11 O 0.31378933 0.65826873 0.38357528 1 12 O 0.65113825 0.33800183 0.36649349 2 13 Zn 0.65139011 0.83749911 0.36467641 2 14 Zn 0.97965568 0.33685524 0.36620577 2 15 Zn 0.98296845 0.83770794 0.36571849 2 16 Zn 0.32164787 0.32411728 0.36305848 2 17 Zn 0.31779856 0.83716079 0.36658645 2 18 Zn 0.48436834 0.08557583 0.36448868 2 19 Zn 0.49622771 0.58843057 0.36327559 2 20 Zn 0.15133354 0.08500108 0.36438459 2 21 Zn 0.12857299 0.60486237 0.35666984 2 22 Zn 0.81762193 0.08917410 0.36436926 2 23 Zn 0.81733984 0.58952973 0.36472042 2 24 Zn 0.64876252 0.33077126 0.32305262 1 25 O 0.65081006 0.82860669 0.32183945 1 26 O 0.98598723 0.33035580 0.32323372 1 27 O 0.98500160 0.82816208 0.32235960 1 28 O 0.31798643 0.32993898 0.32164378 1 29 O 0.31729268 0.82430701 0.32394056 1 30 O 0.48412977 0.08082052 0.32139580 1 31 O 0.48350229 0.58070614 0.32224101 1 32 O 0.15125123 0.08097430 0.32142243 1 33 O 0.15148973 0.58286365 0.31952619 1 34 O 0.81779252 0.08130495 0.32146729 1 35 O 0.81730071 0.58044564 0.32175131 1 36 O 0.81749472 0.41145765 0.30951514 2 37 Zn 0.81858558 0.91270670 0.30941239 2 38 Zn 0.14999059 0.40871070 0.30758310 2 39 Zn 0.15190776 0.91178898 0.30952141 2 40 Zn 0.48518793 0.41226216 0.30842636 2 41 Zn 0.48274534 0.91219634 0.30958176 2 42 Zn 0.65088664 0.16356435 0.30800393 2 43 Zn 0.65153737 0.66225726 0.30782033 2 44 Zn 0.31786764 0.16225232 0.30761445 2 45 Zn 0.32172016 0.66414941 0.30670265 2 46 Zn 0.98431483 0.16359190 0.30810842 2 47 Zn 0.97914747 0.66418710 0.30730666 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 0.29260178 0.50838133 0.39625213 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 -9.0860 D Electric field for dipole correction = 0.000000 -0.000000 0.002511 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117980.3799 -117979.9356 -117980.0110 0.1479 -4.9133 Dipole moment in unit cell = 0.0000 -0.0000 11.3031 D Electric field for dipole correction = -0.000000 0.000000 -0.003124 Ry/Bohr/e siesta: 2 -118012.1390 -117977.6924 -117977.7656 1.0018 -2.9428 Dipole moment in unit cell = -0.0000 0.0000 -8.2767 D Electric field for dipole correction = 0.000000 -0.000000 0.002288 Ry/Bohr/e siesta: 3 -117980.2283 -117979.9490 -117980.0431 0.1121 -5.0089 Dipole moment in unit cell = -0.0000 0.0000 -7.7792 D Electric field for dipole correction = 0.000000 -0.000000 0.002150 Ry/Bohr/e siesta: 4 -117980.1924 -117979.9539 -117980.0292 0.1038 -5.0475 Dipole moment in unit cell = -0.0000 0.0000 -7.7216 D Electric field for dipole correction = 0.000000 -0.000000 0.002134 Ry/Bohr/e siesta: 5 -117980.1864 -117979.9561 -117980.0352 0.1018 -5.0512 Dipole moment in unit cell = -0.0000 0.0000 -7.4867 D Electric field for dipole correction = 0.000000 -0.000000 0.002069 Ry/Bohr/e siesta: 6 -117980.1680 -117979.9655 -117980.0442 0.0925 -5.0616 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: 7 -117980.1529 -117979.9776 -117980.0553 0.0806 -5.0560 Dipole moment in unit cell = -0.0000 0.0000 -7.0359 D Electric field for dipole correction = 0.000000 -0.000000 0.001945 Ry/Bohr/e siesta: 8 -117980.1372 -117979.9939 -117980.0715 0.0594 -5.0484 Dipole moment in unit cell = -0.0000 0.0000 -7.0110 D Electric field for dipole correction = 0.000000 -0.000000 0.001938 Ry/Bohr/e siesta: 9 -117980.1293 -117980.0095 -117980.0903 0.0415 -5.0184 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: 10 -117980.1299 -117980.0282 -117980.1074 0.0331 -4.9938 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: 11 -117980.1306 -117980.0341 -117980.1130 0.0284 -4.9889 Dipole moment in unit cell = -0.0000 0.0000 -6.6520 D Electric field for dipole correction = 0.000000 -0.000000 0.001839 Ry/Bohr/e siesta: 12 -117980.1352 -117980.0482 -117980.1254 0.0273 -4.9787 Dipole moment in unit cell = -0.0000 0.0000 -6.6764 D Electric field for dipole correction = 0.000000 -0.000000 0.001845 Ry/Bohr/e siesta: 13 -117980.1323 -117980.0628 -117980.1396 0.0271 -4.9844 Dipole moment in unit cell = -0.0000 0.0000 -6.6952 D Electric field for dipole correction = 0.000000 -0.000000 0.001851 Ry/Bohr/e siesta: 14 -117980.1319 -117980.0682 -117980.1455 0.0214 -4.9851 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: 15 -117980.1277 -117980.0828 -117980.1596 0.0190 -4.9942 Dipole moment in unit cell = -0.0000 0.0000 -6.8105 D Electric field for dipole correction = 0.000000 -0.000000 0.001882 Ry/Bohr/e siesta: 16 -117980.1263 -117980.0895 -117980.1666 0.0130 -5.0008 Dipole moment in unit cell = -0.0000 0.0000 -6.8408 D Electric field for dipole correction = 0.000000 -0.000000 0.001891 Ry/Bohr/e siesta: 17 -117980.1249 -117980.0969 -117980.1739 0.0058 -5.0077 Dipole moment in unit cell = -0.0000 0.0000 -6.8723 D Electric field for dipole correction = 0.000000 -0.000000 0.001900 Ry/Bohr/e siesta: 18 -117980.1240 -117980.1002 -117980.1774 0.0061 -5.0088 Dipole moment in unit cell = -0.0000 0.0000 -6.8892 D Electric field for dipole correction = 0.000000 -0.000000 0.001904 Ry/Bohr/e siesta: 19 -117980.1234 -117980.1045 -117980.1819 0.0042 -5.0095 Dipole moment in unit cell = -0.0000 0.0000 -6.8859 D Electric field for dipole correction = 0.000000 -0.000000 0.001903 Ry/Bohr/e siesta: 20 -117980.1233 -117980.1061 -117980.1837 0.0029 -5.0107 Dipole moment in unit cell = -0.0000 0.0000 -6.8905 D Electric field for dipole correction = 0.000000 -0.000000 0.001905 Ry/Bohr/e siesta: 21 -117980.1231 -117980.1065 -117980.1843 0.0024 -5.0117 Dipole moment in unit cell = -0.0000 0.0000 -6.9026 D Electric field for dipole correction = 0.000000 -0.000000 0.001908 Ry/Bohr/e siesta: 22 -117980.1230 -117980.1071 -117980.1849 0.0024 -5.0119 Dipole moment in unit cell = -0.0000 0.0000 -6.8982 D Electric field for dipole correction = 0.000000 -0.000000 0.001907 Ry/Bohr/e siesta: 23 -117980.1231 -117980.1092 -117980.1869 0.0022 -5.0112 Dipole moment in unit cell = -0.0000 0.0000 -6.8853 D Electric field for dipole correction = 0.000000 -0.000000 0.001903 Ry/Bohr/e siesta: 24 -117980.1231 -117980.1134 -117980.1910 0.0019 -5.0102 Dipole moment in unit cell = -0.0000 0.0000 -6.8852 D Electric field for dipole correction = 0.000000 -0.000000 0.001903 Ry/Bohr/e siesta: 25 -117980.1231 -117980.1136 -117980.1913 0.0019 -5.0102 Dipole moment in unit cell = -0.0000 0.0000 -6.8829 D Electric field for dipole correction = 0.000000 -0.000000 0.001902 Ry/Bohr/e siesta: 26 -117980.1231 -117980.1166 -117980.1942 0.0014 -5.0101 Dipole moment in unit cell = -0.0000 0.0000 -6.8807 D Electric field for dipole correction = 0.000000 -0.000000 0.001902 Ry/Bohr/e siesta: 27 -117980.1231 -117980.1167 -117980.1944 0.0012 -5.0099 Dipole moment in unit cell = -0.0000 0.0000 -6.8787 D Electric field for dipole correction = 0.000000 -0.000000 0.001901 Ry/Bohr/e siesta: 28 -117980.1232 -117980.1177 -117980.1954 0.0009 -5.0098 Dipole moment in unit cell = -0.0000 0.0000 -6.8792 D Electric field for dipole correction = 0.000000 -0.000000 0.001901 Ry/Bohr/e siesta: 29 -117980.1232 -117980.1186 -117980.1963 0.0008 -5.0099 Dipole moment in unit cell = -0.0000 0.0000 -6.8814 D Electric field for dipole correction = 0.000000 -0.000000 0.001902 Ry/Bohr/e siesta: 30 -117980.1231 -117980.1195 -117980.1971 0.0007 -5.0100 Dipole moment in unit cell = -0.0000 0.0000 -6.8818 D Electric field for dipole correction = 0.000000 -0.000000 0.001902 Ry/Bohr/e siesta: 31 -117980.1232 -117980.1198 -117980.1975 0.0006 -5.0100 Dipole moment in unit cell = -0.0000 0.0000 -6.8798 D Electric field for dipole correction = 0.000000 -0.000000 0.001902 Ry/Bohr/e siesta: 32 -117980.1232 -117980.1209 -117980.1986 0.0003 -5.0102 Dipole moment in unit cell = -0.0000 0.0000 -6.8797 D Electric field for dipole correction = 0.000000 -0.000000 0.001902 Ry/Bohr/e siesta: E_KS(eV) = -117980.1211 siesta: Atomic forces (eV/Ang): 1 -1.174218 0.362042 1.005202 2 0.621214 0.507275 0.093144 3 0.142889 -0.042348 -0.050669 4 -0.504916 0.173098 0.133210 5 -0.180640 -0.093235 0.044054 6 0.819026 0.338914 0.281582 7 -0.252041 0.514816 0.155249 8 -0.053667 -0.016356 0.026811 9 0.772468 0.557289 0.097760 10 -0.610524 0.550486 0.069272 11 -0.074058 -0.830242 0.286361 12 -0.275957 -1.257029 -0.041860 13 -0.185913 -0.037857 0.049614 14 0.024563 -0.039342 0.275722 15 0.407745 -0.042650 0.121435 16 0.028254 -0.146013 0.200401 17 -0.437039 0.081127 -0.448628 18 -0.014138 -0.693486 0.127901 19 0.038628 -0.095617 0.268584 20 -0.554875 0.251294 -0.177935 21 -0.097674 -0.013394 0.303664 22 0.397780 0.145406 2.219594 23 0.021186 -0.111066 0.175721 24 0.118851 -0.107526 0.552375 25 -0.065688 0.005544 0.214966 26 -0.002466 -0.040677 -0.021436 27 0.125003 0.115303 0.082691 28 0.022424 -0.069821 0.048339 29 -0.099453 0.163222 0.144503 30 -0.007095 -0.002205 -0.125641 31 -0.015112 -0.003897 0.051109 32 -0.073785 -0.179879 -0.185376 33 0.031471 -0.048162 0.032155 34 0.371299 -0.676195 -1.501852 35 -0.028884 0.029254 0.000449 36 0.045149 -0.059331 0.065197 37 -0.004137 0.102373 0.035065 38 -0.092747 0.013294 -0.029155 39 0.044731 0.238023 0.413372 40 0.028601 0.074912 0.017630 41 -0.016846 0.092295 0.136020 42 0.041848 -0.010245 -0.032889 43 -0.001195 0.004244 0.123424 44 -0.037881 0.180618 0.005864 45 -0.014716 -0.046106 0.047567 46 0.006735 0.001041 0.362984 47 0.033461 -0.028281 0.159698 48 -0.181844 0.120794 -0.114784 49 0.019824 -0.025410 0.271129 50 0.018013 -0.036869 0.128806 51 0.022567 0.047897 -0.413552 52 0.065640 -0.068863 0.247474 53 -0.039762 0.062373 -0.082719 54 -0.081679 -0.075313 0.250232 55 -0.011299 0.078400 0.191914 56 -0.051670 -0.052331 0.184181 57 0.019227 0.091330 0.126773 58 0.020127 -0.031710 -0.129028 59 -0.012594 0.092218 0.045838 60 0.021565 -0.015654 -0.205217 61 -0.020185 -0.027483 0.049675 62 -0.032313 -0.032824 -0.021206 63 0.029496 -0.022724 0.036088 64 0.088566 0.000896 -0.114148 65 -0.001059 -0.030706 0.038594 66 -0.048637 0.042577 -0.053666 67 0.045687 -0.100487 -0.192173 68 0.002088 0.116407 -0.164266 69 -0.105744 -0.080908 -0.174278 70 -0.018978 0.066396 -0.089249 71 0.062430 -0.060999 -0.137119 72 0.019822 0.053788 -0.057393 73 0.003071 0.009652 -0.032482 74 0.003119 0.009524 -0.004898 75 -0.002270 0.008155 -0.022015 76 -0.010298 0.007462 0.019555 77 0.003852 0.008226 -0.024829 78 0.012070 0.002445 0.032771 79 -0.005131 0.017657 0.049381 80 -0.001837 -0.025088 0.029724 81 0.014826 0.014973 0.029337 82 0.007108 -0.015944 0.018043 83 -0.006950 0.012229 0.025418 84 -0.003297 -0.015194 0.023461 85 -0.003263 0.025037 0.082786 86 -0.011733 0.048342 0.068896 87 -0.001303 0.027205 0.086496 88 0.002859 0.048076 0.059685 89 0.002452 0.026053 0.091746 90 0.005686 0.044687 0.079956 91 -0.004460 -0.027232 -0.123950 92 -0.004667 -0.011972 -0.113153 93 -0.003144 -0.020472 -0.112399 94 0.000006 -0.013755 -0.109453 95 0.006694 -0.024866 -0.124458 96 0.004023 -0.007576 -0.109518 97 -0.000036 0.025580 0.159171 98 -0.000295 0.018176 0.165687 99 0.000978 0.025402 0.157546 100 0.002999 0.018597 0.163793 101 -0.000367 0.023524 0.156506 102 -0.001117 0.018469 0.162072 103 0.002886 -0.017015 0.020188 104 0.002525 -0.020780 0.016721 105 -0.002997 -0.016094 0.020536 106 -0.002198 -0.019783 0.015840 107 0.000494 -0.014201 0.023619 108 0.000893 -0.018945 0.019678 109 0.001301 -0.170351 -0.169150 110 0.001928 -0.167604 -0.173892 111 -0.001022 -0.169464 -0.169405 112 -0.000979 -0.166566 -0.174782 113 -0.001354 -0.168788 -0.169868 114 -0.001826 -0.168210 -0.172711 115 -0.002113 0.066163 -0.204337 116 -0.002240 0.072859 -0.203524 117 0.000597 0.066131 -0.202517 118 0.000008 0.070508 -0.203961 119 0.001225 0.063723 -0.206015 120 0.000372 0.072488 -0.203967 121 -0.000534 0.067834 -0.342154 122 -0.000724 0.065461 -0.338898 123 0.000124 0.068808 -0.336968 124 0.000526 0.066400 -0.335754 125 0.000287 0.067440 -0.349830 126 0.000368 0.063974 -0.350095 127 -0.000059 -0.029861 -0.205231 128 -0.000071 -0.030605 -0.207453 129 0.000033 -0.030714 -0.210187 130 0.000025 -0.031092 -0.209631 131 0.000035 -0.028679 -0.196912 132 -0.000013 -0.028986 -0.195864 133 0.932587 0.245265 -1.685861 ---------------------------------------- Tot 0.036607 -0.041602 -0.782353 ---------------------------------------- Max 2.219594 Res 0.256775 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 2.219594 constrained Stress-tensor-Voigt (kbar): -20.45 -19.54 -13.55 -0.40 -0.48 -0.09 (Free)E + p*V (eV/cell) -117921.1503 Target enthalpy (eV/cell) -117980.1988 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 6.723 1.838 -0.025 1.720 1.743 1.681 -0.088 -0.089 -0.087 0.007 0.005 0.005 0.006 0.008 2 6.753 1.845 -0.027 1.667 1.899 1.629 -0.081 -0.138 -0.071 0.007 0.006 0.004 0.006 0.007 3 6.738 1.850 -0.027 1.644 1.890 1.641 -0.075 -0.137 -0.076 0.006 0.006 0.004 0.006 0.006 4 6.750 1.869 -0.035 1.644 1.859 1.664 -0.078 -0.131 -0.074 0.006 0.007 0.006 0.007 0.006 5 6.745 1.847 -0.027 1.639 1.903 1.644 -0.074 -0.138 -0.078 0.006 0.006 0.004 0.006 0.007 6 6.763 1.849 -0.029 1.641 1.888 1.673 -0.078 -0.136 -0.074 0.007 0.007 0.004 0.006 0.006 7 6.766 1.844 -0.028 1.643 1.919 1.655 -0.079 -0.142 -0.074 0.007 0.006 0.004 0.006 0.006 8 6.739 1.847 -0.026 1.633 1.895 1.646 -0.076 -0.136 -0.075 0.007 0.006 0.004 0.006 0.007 9 6.711 1.810 -0.010 1.727 1.691 1.713 -0.083 -0.075 -0.089 0.006 0.004 0.003 0.006 0.007 10 6.753 1.844 -0.026 1.666 1.903 1.627 -0.081 -0.138 -0.071 0.007 0.006 0.004 0.006 0.007 11 6.763 1.852 -0.030 1.663 1.899 1.638 -0.071 -0.137 -0.081 0.006 0.006 0.005 0.007 0.007 12 6.697 1.812 -0.008 1.687 1.687 1.735 -0.085 -0.076 -0.083 0.007 0.007 0.004 0.003 0.006 25 6.801 1.858 -0.041 1.762 1.748 1.749 -0.103 -0.106 -0.099 0.007 0.008 0.006 0.007 0.006 26 6.805 1.859 -0.042 1.759 1.757 1.749 -0.102 -0.109 -0.101 0.007 0.008 0.005 0.008 0.007 27 6.805 1.858 -0.042 1.765 1.750 1.750 -0.104 -0.107 -0.099 0.007 0.008 0.006 0.008 0.006 28 6.807 1.859 -0.042 1.753 1.767 1.748 -0.101 -0.111 -0.101 0.007 0.008 0.006 0.008 0.007 29 6.825 1.858 -0.045 1.778 1.754 1.762 -0.107 -0.105 -0.104 0.007 0.008 0.006 0.008 0.007 30 6.798 1.858 -0.041 1.758 1.739 1.759 -0.102 -0.105 -0.103 0.006 0.007 0.006 0.008 0.007 31 6.811 1.859 -0.043 1.758 1.765 1.750 -0.102 -0.111 -0.101 0.007 0.008 0.006 0.008 0.007 32 6.820 1.858 -0.044 1.773 1.745 1.769 -0.106 -0.103 -0.105 0.007 0.008 0.006 0.008 0.007 33 6.810 1.859 -0.043 1.759 1.763 1.750 -0.102 -0.110 -0.100 0.007 0.008 0.006 0.008 0.007 34 6.845 1.865 -0.051 1.800 1.725 1.788 -0.116 -0.091 -0.113 0.008 0.008 0.007 0.009 0.007 35 6.809 1.859 -0.043 1.759 1.756 1.755 -0.102 -0.110 -0.101 0.007 0.008 0.006 0.008 0.007 36 6.813 1.858 -0.043 1.755 1.771 1.750 -0.102 -0.111 -0.100 0.007 0.008 0.006 0.008 0.007 49 6.821 1.854 -0.042 1.766 1.758 1.764 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 50 6.821 1.855 -0.042 1.769 1.754 1.765 -0.105 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.840 1.854 -0.044 1.779 1.760 1.777 -0.109 -0.103 -0.109 0.007 0.008 0.006 0.008 0.007 52 6.820 1.854 -0.041 1.768 1.755 1.763 -0.105 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.832 1.854 -0.043 1.772 1.760 1.771 -0.107 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 54 6.819 1.855 -0.041 1.768 1.754 1.763 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.823 1.855 -0.042 1.764 1.761 1.766 -0.104 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 56 6.825 1.855 -0.043 1.767 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 1.760 1.767 -0.104 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 58 6.831 1.855 -0.044 1.770 1.764 1.770 -0.107 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 59 6.827 1.855 -0.043 1.766 1.765 1.767 -0.105 -0.108 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.836 1.855 -0.044 1.773 1.761 1.775 -0.108 -0.106 -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 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.764 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.818 1.855 -0.041 1.766 1.748 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.766 1.747 1.769 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.041 1.766 1.747 1.769 -0.104 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.766 1.747 1.769 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.818 1.855 -0.042 1.766 1.748 1.769 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.747 1.769 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -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 1.787 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 1.788 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 1.787 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 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 11.165 0.362 0.228 1.968 1.979 1.970 1.981 1.961 0.008 0.007 0.009 0.006 0.008 0.233 0.233 0.211 14 11.124 0.305 0.257 1.955 1.975 1.959 1.973 1.950 0.011 0.009 0.011 0.010 0.011 0.232 0.235 0.232 15 11.149 0.342 0.232 1.967 1.977 1.969 1.979 1.960 0.009 0.008 0.009 0.007 0.009 0.233 0.234 0.215 16 11.139 0.316 0.255 1.954 1.976 1.964 1.974 1.951 0.010 0.008 0.011 0.009 0.011 0.231 0.233 0.235 17 11.143 0.287 0.293 1.976 1.970 1.970 1.980 1.965 0.007 0.007 0.008 0.006 0.005 0.226 0.234 0.210 18 11.137 0.321 0.249 1.953 1.980 1.964 1.974 1.963 0.009 0.007 0.010 0.010 0.010 0.208 0.236 0.244 19 11.142 0.321 0.248 1.952 1.975 1.964 1.975 1.962 0.010 0.008 0.010 0.009 0.010 0.233 0.234 0.231 20 11.138 0.285 0.291 1.966 1.977 1.969 1.974 1.973 0.005 0.007 0.008 0.007 0.006 0.219 0.233 0.218 21 11.142 0.324 0.246 1.952 1.975 1.964 1.975 1.962 0.010 0.009 0.011 0.009 0.010 0.233 0.233 0.232 22 11.164 0.304 0.319 1.973 1.974 1.955 1.966 1.978 0.005 0.008 0.009 0.008 0.006 0.208 0.223 0.228 23 11.128 0.309 0.254 1.954 1.973 1.960 1.973 1.953 0.011 0.009 0.011 0.009 0.011 0.232 0.234 0.232 24 11.161 0.330 0.245 1.967 1.976 1.968 1.976 1.953 0.009 0.008 0.010 0.007 0.009 0.233 0.234 0.237 37 11.183 0.360 0.224 1.976 1.980 1.974 1.979 1.973 0.006 0.005 0.007 0.005 0.006 0.231 0.225 0.234 38 11.169 0.341 0.234 1.973 1.979 1.971 1.979 1.973 0.006 0.005 0.007 0.005 0.007 0.232 0.225 0.232 39 11.164 0.323 0.244 1.976 1.979 1.971 1.979 1.975 0.005 0.005 0.006 0.005 0.006 0.225 0.229 0.235 40 11.183 0.362 0.223 1.973 1.979 1.973 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.234 0.225 0.231 41 11.173 0.332 0.239 1.975 1.979 1.972 1.979 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.235 42 11.179 0.355 0.227 1.973 1.979 1.972 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.234 0.225 0.231 43 11.176 0.351 0.228 1.974 1.979 1.972 1.978 1.975 0.006 0.005 0.007 0.006 0.006 0.230 0.224 0.235 44 11.173 0.338 0.236 1.975 1.979 1.973 1.978 1.973 0.006 0.005 0.007 0.005 0.006 0.233 0.226 0.232 45 11.169 0.332 0.239 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.229 0.226 0.235 46 11.161 0.312 0.250 1.976 1.978 1.971 1.978 1.975 0.005 0.005 0.006 0.005 0.005 0.233 0.229 0.230 47 11.175 0.346 0.231 1.974 1.979 1.972 1.978 1.975 0.006 0.005 0.007 0.006 0.006 0.230 0.224 0.235 48 11.167 0.304 0.259 1.975 1.979 1.971 1.979 1.974 0.006 0.005 0.006 0.005 0.006 0.234 0.235 0.230 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 11.169 0.323 0.242 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.230 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 11.167 0.319 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 11.158 0.313 0.246 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.229 0.226 0.232 67 11.169 0.334 0.235 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.228 68 11.175 0.341 0.232 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 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 0.006 0.005 0.006 0.231 0.230 0.229 70 11.173 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 0.229 0.231 71 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 0.231 0.229 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 0.231 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 1.974 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 1.978 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 1.977 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 0.200 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.156 0.654 0.026 0.221 0.235 0.231 0.113 0.061 0.103 0.128 0.097 0.078 0.081 0.128 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1300 MB siesta: ============================== Begin CG move = 20 ============================== outcoor: Atomic coordinates (fractional): 0.45328944 0.43425711 0.38254383 1 1 O 0.48270285 0.91604665 0.37440791 1 2 O 0.98574146 0.17024953 0.37511517 1 3 O 0.98652640 0.66978672 0.37756538 1 4 O 0.64912964 0.17123695 0.37454120 1 5 O 0.65017465 0.67173502 0.37563191 1 6 O 0.81618859 0.42177001 0.37508782 1 7 O 0.81664032 0.92263996 0.37403423 1 8 O 0.15594096 0.42518368 0.38198368 1 9 O 0.15281241 0.91554744 0.37456791 1 10 O 0.31780867 0.16766481 0.37573512 1 11 O 0.31557179 0.66138753 0.38392620 1 12 O 0.65150419 0.33804843 0.36694981 2 13 Zn 0.65110544 0.83718463 0.36487697 2 14 Zn 0.98074570 0.33795581 0.36684864 2 15 Zn 0.98319913 0.83734610 0.36616182 2 16 Zn 0.31988538 0.32344105 0.36329419 2 17 Zn 0.31778855 0.83688565 0.36705076 2 18 Zn 0.48400891 0.08499545 0.36470208 2 19 Zn 0.49644555 0.58815167 0.36330934 2 20 Zn 0.15154157 0.08455737 0.36461077 2 21 Zn 0.12511445 0.60474801 0.35667253 2 22 Zn 0.81780560 0.08941920 0.36449637 2 23 Zn 0.81750231 0.58975310 0.36509212 2 24 Zn 0.64840430 0.33109946 0.32346566 1 25 O 0.65087928 0.82866389 0.32196178 1 26 O 0.98596533 0.33039178 0.32352950 1 27 O 0.98486608 0.82822521 0.32260427 1 28 O 0.31820189 0.33014334 0.32187857 1 29 O 0.31738174 0.82390056 0.32436425 1 30 O 0.48421247 0.08069762 0.32156953 1 31 O 0.48342960 0.58051097 0.32256594 1 32 O 0.15126085 0.08080910 0.32157551 1 33 O 0.15181513 0.58312890 0.31994908 1 34 O 0.81772980 0.08137180 0.32161644 1 35 O 0.81708364 0.58036073 0.32199002 1 36 O 0.81737448 0.41124888 0.30969033 2 37 Zn 0.81868791 0.91274618 0.30950355 2 38 Zn 0.15000487 0.40888327 0.30780186 2 39 Zn 0.15231807 0.91148186 0.30968013 2 40 Zn 0.48525824 0.41233309 0.30846409 2 41 Zn 0.48223396 0.91196871 0.30972199 2 42 Zn 0.65085693 0.16377896 0.30815828 2 43 Zn 0.65119027 0.66215394 0.30794041 2 44 Zn 0.31792104 0.16223095 0.30771562 2 45 Zn 0.32193908 0.66401042 0.30691799 2 46 Zn 0.98428647 0.16368602 0.30826095 2 47 Zn 0.97855274 0.66426958 0.30747260 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 0.30212096 0.50233292 0.39418136 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 -8.8210 D Electric field for dipole correction = 0.000000 -0.000000 0.002438 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117980.4063 -117980.1886 -117980.2663 0.1468 -5.0089 Dipole moment in unit cell = 0.0000 -0.0000 6.9538 D Electric field for dipole correction = -0.000000 0.000000 -0.001922 Ry/Bohr/e siesta: 2 -118001.1672 -117978.4377 -117978.5169 0.9327 -3.4545 Dipole moment in unit cell = -0.0000 0.0000 -7.8282 D Electric field for dipole correction = 0.000000 -0.000000 0.002164 Ry/Bohr/e siesta: 3 -117980.2922 -117980.1973 -117980.2620 0.1203 -5.1162 Dipole moment in unit cell = -0.0000 0.0000 -7.7491 D Electric field for dipole correction = 0.000000 -0.000000 0.002142 Ry/Bohr/e siesta: 4 -117980.2887 -117980.1978 -117980.2810 0.1184 -5.1210 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 -117980.2742 -117980.1997 -117980.2836 0.1143 -5.1159 Dipole moment in unit cell = -0.0000 0.0000 -7.5652 D Electric field for dipole correction = 0.000000 -0.000000 0.002091 Ry/Bohr/e siesta: 6 -117980.2661 -117980.2010 -117980.2821 0.1069 -5.1186 Dipole moment in unit cell = -0.0000 0.0000 -7.5556 D Electric field for dipole correction = 0.000000 -0.000000 0.002088 Ry/Bohr/e siesta: 7 -117980.2456 -117980.2022 -117980.2855 0.0882 -5.0819 Dipole moment in unit cell = -0.0000 0.0000 -7.3884 D Electric field for dipole correction = 0.000000 -0.000000 0.002042 Ry/Bohr/e siesta: 8 -117980.2434 -117980.2007 -117980.2807 0.0788 -5.0803 Dipole moment in unit cell = -0.0000 0.0000 -7.3421 D Electric field for dipole correction = 0.000000 -0.000000 0.002029 Ry/Bohr/e siesta: 9 -117980.2394 -117980.1938 -117980.2763 0.0516 -5.0343 Dipole moment in unit cell = -0.0000 0.0000 -7.3045 D Electric field for dipole correction = 0.000000 -0.000000 0.002019 Ry/Bohr/e siesta: 10 -117980.2412 -117980.1881 -117980.2695 0.0333 -5.0124 Dipole moment in unit cell = -0.0000 0.0000 -7.2009 D Electric field for dipole correction = 0.000000 -0.000000 0.001990 Ry/Bohr/e siesta: 11 -117980.2449 -117980.1855 -117980.2648 0.0349 -5.0144 Dipole moment in unit cell = -0.0000 0.0000 -7.1171 D Electric field for dipole correction = 0.000000 -0.000000 0.001967 Ry/Bohr/e siesta: 12 -117980.2443 -117980.1849 -117980.2624 0.0284 -5.0217 Dipole moment in unit cell = -0.0000 0.0000 -7.0540 D Electric field for dipole correction = 0.000000 -0.000000 0.001950 Ry/Bohr/e siesta: 13 -117980.2408 -117980.1877 -117980.2660 0.0256 -5.0388 Dipole moment in unit cell = -0.0000 0.0000 -7.0937 D Electric field for dipole correction = 0.000000 -0.000000 0.001961 Ry/Bohr/e siesta: 14 -117980.2401 -117980.1886 -117980.2676 0.0204 -5.0371 Dipole moment in unit cell = -0.0000 0.0000 -7.1543 D Electric field for dipole correction = 0.000000 -0.000000 0.001977 Ry/Bohr/e siesta: 15 -117980.2358 -117980.1936 -117980.2721 0.0103 -5.0465 Dipole moment in unit cell = -0.0000 0.0000 -7.1681 D Electric field for dipole correction = 0.000000 -0.000000 0.001981 Ry/Bohr/e siesta: 16 -117980.2352 -117980.1944 -117980.2732 0.0091 -5.0469 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: 17 -117980.2317 -117980.2012 -117980.2799 0.0069 -5.0542 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: 18 -117980.2315 -117980.2016 -117980.2809 0.0065 -5.0548 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: 19 -117980.2305 -117980.2064 -117980.2857 0.0056 -5.0560 Dipole moment in unit cell = -0.0000 0.0000 -7.3328 D Electric field for dipole correction = 0.000000 -0.000000 0.002027 Ry/Bohr/e siesta: 20 -117980.2303 -117980.2075 -117980.2869 0.0053 -5.0553 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: 21 -117980.2303 -117980.2096 -117980.2890 0.0045 -5.0555 Dipole moment in unit cell = -0.0000 0.0000 -7.3217 D Electric field for dipole correction = 0.000000 -0.000000 0.002024 Ry/Bohr/e siesta: 22 -117980.2304 -117980.2132 -117980.2926 0.0040 -5.0581 Dipole moment in unit cell = -0.0000 0.0000 -7.3315 D Electric field for dipole correction = 0.000000 -0.000000 0.002026 Ry/Bohr/e siesta: 23 -117980.2303 -117980.2159 -117980.2954 0.0031 -5.0598 Dipole moment in unit cell = -0.0000 0.0000 -7.3296 D Electric field for dipole correction = 0.000000 -0.000000 0.002026 Ry/Bohr/e siesta: 24 -117980.2303 -117980.2165 -117980.2960 0.0030 -5.0599 Dipole moment in unit cell = -0.0000 0.0000 -7.3224 D Electric field for dipole correction = 0.000000 -0.000000 0.002024 Ry/Bohr/e siesta: 25 -117980.2303 -117980.2175 -117980.2970 0.0030 -5.0594 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: 26 -117980.2303 -117980.2195 -117980.2990 0.0027 -5.0601 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: 27 -117980.2302 -117980.2213 -117980.3009 0.0022 -5.0604 Dipole moment in unit cell = -0.0000 0.0000 -7.3186 D Electric field for dipole correction = 0.000000 -0.000000 0.002023 Ry/Bohr/e siesta: 28 -117980.2302 -117980.2227 -117980.3024 0.0020 -5.0601 Dipole moment in unit cell = -0.0000 0.0000 -7.3123 D Electric field for dipole correction = 0.000000 -0.000000 0.002021 Ry/Bohr/e siesta: 29 -117980.2303 -117980.2239 -117980.3035 0.0019 -5.0590 Dipole moment in unit cell = -0.0000 0.0000 -7.3051 D Electric field for dipole correction = 0.000000 -0.000000 0.002019 Ry/Bohr/e siesta: 30 -117980.2304 -117980.2251 -117980.3047 0.0015 -5.0587 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: 31 -117980.2304 -117980.2254 -117980.3049 0.0013 -5.0586 Dipole moment in unit cell = -0.0000 0.0000 -7.3076 D Electric field for dipole correction = 0.000000 -0.000000 0.002020 Ry/Bohr/e siesta: 32 -117980.2304 -117980.2278 -117980.3073 0.0007 -5.0578 Dipole moment in unit cell = -0.0000 0.0000 -7.3070 D Electric field for dipole correction = 0.000000 -0.000000 0.002020 Ry/Bohr/e siesta: 33 -117980.2304 -117980.2279 -117980.3074 0.0007 -5.0577 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: 34 -117980.2303 -117980.2281 -117980.3076 0.0006 -5.0575 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: 35 -117980.2304 -117980.2295 -117980.3090 0.0004 -5.0577 Dipole moment in unit cell = -0.0000 0.0000 -7.3059 D Electric field for dipole correction = 0.000000 -0.000000 0.002019 Ry/Bohr/e siesta: E_KS(eV) = -117980.2296 siesta: Atomic forces (eV/Ang): 1 0.553731 -0.569439 0.277027 2 0.527787 0.532430 0.064156 3 0.112083 -0.037341 -0.054029 4 -0.874168 0.375115 0.371127 5 -0.155833 -0.017080 0.041918 6 0.600495 0.122065 0.237072 7 -0.253512 0.465597 0.206636 8 -0.011501 -0.068111 -0.020609 9 0.797951 0.507542 -0.084915 10 -0.537572 0.601321 0.066392 11 -0.033011 -0.810025 0.297569 12 -0.262625 -2.044185 -0.209683 13 -0.111060 -0.189060 0.072951 14 0.122495 0.038913 0.273729 15 0.466098 -0.229961 0.246777 16 -0.102025 -0.091313 0.098806 17 -0.565119 -0.465584 -0.831118 18 0.006068 -0.768577 0.297231 19 0.092751 -0.092345 0.328164 20 -0.277691 0.768414 -0.145430 21 -0.162380 -0.008913 0.352494 22 0.660853 0.051179 2.476322 23 -0.011119 -0.114773 0.220214 24 0.124578 -0.092274 0.533898 25 -0.095435 0.014645 0.211859 26 -0.029070 -0.055869 -0.034278 27 0.130418 0.135542 0.084905 28 0.045709 -0.083242 0.049809 29 -0.074445 0.157076 0.162575 30 -0.003197 0.033340 -0.246900 31 -0.031500 0.010050 0.021884 32 -0.041415 -0.243750 -0.270377 33 0.043384 -0.034857 0.014242 34 0.396095 -0.739114 -1.935877 35 -0.032864 0.037216 -0.021424 36 0.034939 -0.057825 0.039065 37 0.038341 0.126704 -0.016765 38 -0.101287 0.012617 -0.067828 39 0.012993 0.269497 0.299727 40 -0.025000 0.113058 -0.034881 41 -0.009140 0.052168 0.102979 42 0.074303 0.019596 -0.084831 43 -0.010557 -0.010368 0.149088 44 0.032018 0.208844 -0.001841 45 -0.021148 -0.052189 0.024875 46 -0.026013 0.054017 0.283294 47 0.054001 -0.027843 0.170209 48 -0.175066 0.135014 -0.242065 49 0.008670 -0.030116 0.344589 50 0.018174 -0.038410 0.166706 51 0.030420 0.044708 -0.277414 52 0.069891 -0.076769 0.307988 53 -0.038077 0.064962 -0.029288 54 -0.086304 -0.080193 0.303389 55 -0.014226 0.088066 0.259652 56 -0.060649 -0.062755 0.245720 57 0.017880 0.089738 0.181301 58 0.019950 -0.038043 -0.041738 59 -0.008665 0.098471 0.099060 60 0.030727 -0.027532 -0.069900 61 -0.015401 -0.025954 0.058747 62 -0.027444 -0.034298 -0.013249 63 0.030815 -0.026411 0.044494 64 0.086273 0.010468 -0.121329 65 -0.007246 -0.032164 0.050518 66 -0.052720 0.041944 -0.044585 67 0.032910 -0.103985 -0.191428 68 0.000036 0.120650 -0.160523 69 -0.103807 -0.083942 -0.161564 70 -0.015576 0.068290 -0.080809 71 0.073653 -0.065772 -0.141023 72 0.018650 0.059180 -0.047502 73 0.001818 0.009577 -0.034798 74 0.002180 0.009767 -0.005338 75 -0.002068 0.008743 -0.022920 76 -0.010266 0.006088 0.021274 77 0.004800 0.008443 -0.027492 78 0.012784 0.002850 0.031763 79 -0.003353 0.018516 0.050305 80 -0.001398 -0.026371 0.027387 81 0.014839 0.016185 0.026699 82 0.006716 -0.016575 0.015773 83 -0.008823 0.013291 0.025904 84 -0.003424 -0.016202 0.022654 85 -0.003045 0.024852 0.084861 86 -0.011578 0.049023 0.069924 87 -0.002038 0.026216 0.087089 88 0.002092 0.049091 0.059976 89 0.002995 0.025308 0.092447 90 0.006320 0.045353 0.079939 91 -0.005485 -0.027492 -0.123160 92 -0.004818 -0.011665 -0.111788 93 -0.002153 -0.020869 -0.111666 94 0.000561 -0.013406 -0.108635 95 0.006736 -0.025377 -0.125616 96 0.003649 -0.007646 -0.108661 97 0.000097 0.025896 0.158963 98 -0.000062 0.017916 0.165557 99 0.000954 0.025504 0.157000 100 0.002955 0.018380 0.163507 101 -0.000454 0.023778 0.156298 102 -0.001294 0.018280 0.162173 103 0.002677 -0.016879 0.020052 104 0.002377 -0.020800 0.016331 105 -0.003002 -0.015943 0.020641 106 -0.002142 -0.019723 0.015593 107 0.000730 -0.014122 0.023480 108 0.000985 -0.018940 0.019149 109 0.001289 -0.170523 -0.169037 110 0.001841 -0.167519 -0.173974 111 -0.001163 -0.169696 -0.169157 112 -0.001046 -0.166525 -0.174714 113 -0.001217 -0.168951 -0.169667 114 -0.001676 -0.168198 -0.172658 115 -0.002107 0.065961 -0.204165 116 -0.002196 0.072968 -0.203365 117 0.000704 0.065962 -0.202537 118 0.000078 0.070658 -0.203951 119 0.001100 0.063566 -0.206050 120 0.000235 0.072584 -0.203863 121 -0.000538 0.067918 -0.342132 122 -0.000703 0.065424 -0.338859 123 0.000087 0.068881 -0.336982 124 0.000484 0.066369 -0.335745 125 0.000305 0.067529 -0.349844 126 0.000383 0.063929 -0.350095 127 -0.000055 -0.029854 -0.205263 128 -0.000067 -0.030605 -0.207479 129 0.000029 -0.030711 -0.210219 130 0.000022 -0.031100 -0.209655 131 0.000038 -0.028677 -0.196943 132 -0.000009 -0.028993 -0.195893 133 -1.040890 2.218224 -0.319179 ---------------------------------------- Tot -0.132936 -0.092276 -0.400805 ---------------------------------------- Max 2.476322 Res 0.293189 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 2.476322 constrained Stress-tensor-Voigt (kbar): -21.18 -19.54 -13.23 0.02 -0.90 0.54 (Free)E + p*V (eV/cell) -117920.8018 Target enthalpy (eV/cell) -117980.3091 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 6.788 1.837 -0.034 1.750 1.743 1.757 -0.100 -0.087 -0.112 0.008 0.005 0.005 0.007 0.009 2 6.751 1.845 -0.027 1.671 1.895 1.626 -0.081 -0.137 -0.071 0.007 0.006 0.004 0.006 0.007 3 6.734 1.849 -0.026 1.643 1.884 1.643 -0.075 -0.136 -0.076 0.006 0.006 0.004 0.006 0.006 4 6.752 1.868 -0.034 1.646 1.854 1.666 -0.079 -0.129 -0.073 0.006 0.007 0.006 0.007 0.006 5 6.745 1.847 -0.027 1.639 1.901 1.646 -0.073 -0.138 -0.078 0.006 0.006 0.004 0.006 0.007 6 6.762 1.849 -0.029 1.642 1.887 1.672 -0.078 -0.136 -0.075 0.007 0.007 0.004 0.006 0.006 7 6.769 1.843 -0.028 1.647 1.924 1.651 -0.080 -0.143 -0.074 0.007 0.006 0.004 0.006 0.006 8 6.735 1.848 -0.025 1.635 1.892 1.643 -0.076 -0.135 -0.075 0.006 0.006 0.004 0.006 0.007 9 6.717 1.807 -0.010 1.725 1.714 1.703 -0.082 -0.078 -0.090 0.006 0.004 0.003 0.006 0.007 10 6.752 1.844 -0.026 1.669 1.901 1.626 -0.081 -0.138 -0.071 0.007 0.006 0.004 0.006 0.007 11 6.765 1.851 -0.030 1.662 1.900 1.641 -0.071 -0.138 -0.081 0.006 0.006 0.005 0.007 0.007 12 6.673 1.807 -0.003 1.635 1.708 1.730 -0.070 -0.079 -0.082 0.007 0.006 0.004 0.004 0.006 25 6.799 1.858 -0.041 1.762 1.743 1.749 -0.103 -0.105 -0.098 0.007 0.008 0.006 0.007 0.006 26 6.803 1.859 -0.041 1.759 1.755 1.748 -0.102 -0.109 -0.100 0.007 0.008 0.005 0.008 0.007 27 6.801 1.858 -0.041 1.762 1.749 1.748 -0.103 -0.107 -0.098 0.006 0.008 0.006 0.007 0.006 28 6.804 1.859 -0.041 1.752 1.765 1.748 -0.101 -0.111 -0.100 0.007 0.008 0.006 0.008 0.007 29 6.823 1.857 -0.044 1.779 1.750 1.762 -0.108 -0.104 -0.103 0.007 0.008 0.006 0.008 0.007 30 6.797 1.858 -0.041 1.758 1.738 1.759 -0.101 -0.105 -0.102 0.006 0.007 0.006 0.008 0.006 31 6.810 1.859 -0.043 1.757 1.764 1.750 -0.102 -0.110 -0.100 0.007 0.008 0.006 0.008 0.007 32 6.822 1.858 -0.044 1.775 1.741 1.773 -0.107 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 33 6.808 1.859 -0.042 1.758 1.761 1.750 -0.102 -0.110 -0.100 0.007 0.008 0.005 0.008 0.007 34 6.846 1.865 -0.052 1.801 1.724 1.788 -0.116 -0.090 -0.114 0.008 0.008 0.007 0.009 0.007 35 6.809 1.860 -0.043 1.760 1.754 1.756 -0.102 -0.109 -0.101 0.007 0.008 0.006 0.008 0.007 36 6.811 1.859 -0.043 1.754 1.771 1.748 -0.102 -0.111 -0.100 0.007 0.008 0.006 0.008 0.007 49 6.819 1.854 -0.041 1.765 1.757 1.763 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 50 6.820 1.855 -0.041 1.768 1.753 1.764 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.838 1.854 -0.044 1.778 1.759 1.775 -0.109 -0.103 -0.109 0.007 0.008 0.006 0.008 0.007 52 6.818 1.854 -0.041 1.768 1.754 1.762 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.832 1.854 -0.043 1.772 1.759 1.772 -0.107 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 54 6.818 1.855 -0.041 1.768 1.753 1.762 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.822 1.856 -0.042 1.763 1.760 1.766 -0.104 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 56 6.824 1.855 -0.043 1.766 1.761 1.765 -0.105 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 57 6.822 1.855 -0.042 1.763 1.759 1.767 -0.104 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 58 6.830 1.855 -0.043 1.769 1.762 1.769 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 59 6.827 1.855 -0.043 1.765 1.764 1.767 -0.105 -0.108 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.834 1.855 -0.044 1.772 1.760 1.774 -0.107 -0.106 -0.107 0.007 0.008 0.006 0.008 0.007 73 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 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 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.764 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.772 1.763 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.818 1.855 -0.041 1.767 1.748 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.766 1.747 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 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.766 1.747 1.769 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.818 1.855 -0.042 1.766 1.748 1.769 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.747 1.768 -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 1.788 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 1.788 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 1.787 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 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 11.167 0.369 0.228 1.969 1.980 1.971 1.981 1.962 0.008 0.007 0.009 0.006 0.008 0.233 0.232 0.206 14 11.122 0.302 0.259 1.954 1.974 1.959 1.973 1.951 0.011 0.009 0.011 0.010 0.011 0.232 0.234 0.232 15 11.148 0.342 0.230 1.968 1.978 1.969 1.979 1.960 0.009 0.008 0.009 0.007 0.009 0.232 0.233 0.217 16 11.137 0.315 0.255 1.953 1.976 1.964 1.975 1.951 0.010 0.008 0.011 0.009 0.011 0.230 0.232 0.235 17 11.139 0.282 0.300 1.977 1.970 1.970 1.980 1.964 0.007 0.007 0.008 0.006 0.004 0.222 0.234 0.208 18 11.131 0.315 0.250 1.952 1.979 1.964 1.974 1.963 0.009 0.007 0.010 0.010 0.010 0.212 0.235 0.241 19 11.140 0.319 0.248 1.951 1.975 1.964 1.975 1.962 0.010 0.008 0.010 0.008 0.010 0.233 0.234 0.231 20 11.137 0.285 0.294 1.967 1.977 1.969 1.973 1.974 0.005 0.007 0.008 0.007 0.006 0.213 0.231 0.221 21 11.141 0.323 0.246 1.952 1.974 1.964 1.975 1.962 0.010 0.009 0.010 0.009 0.010 0.233 0.233 0.231 22 11.163 0.299 0.327 1.972 1.973 1.954 1.963 1.978 0.005 0.008 0.010 0.008 0.006 0.208 0.222 0.229 23 11.127 0.311 0.253 1.954 1.973 1.959 1.973 1.954 0.011 0.009 0.011 0.009 0.011 0.232 0.234 0.231 24 11.160 0.327 0.247 1.967 1.976 1.969 1.976 1.953 0.009 0.008 0.010 0.007 0.009 0.233 0.234 0.236 37 11.187 0.367 0.220 1.976 1.980 1.974 1.979 1.973 0.006 0.005 0.007 0.005 0.006 0.231 0.225 0.235 38 11.170 0.344 0.232 1.973 1.979 1.971 1.979 1.973 0.006 0.005 0.007 0.005 0.007 0.232 0.224 0.231 39 11.169 0.331 0.240 1.976 1.979 1.972 1.979 1.975 0.005 0.005 0.006 0.005 0.006 0.225 0.229 0.235 40 11.186 0.368 0.220 1.973 1.979 1.973 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.234 0.225 0.231 41 11.176 0.335 0.238 1.975 1.979 1.972 1.979 1.975 0.005 0.005 0.006 0.005 0.006 0.230 0.230 0.236 42 11.183 0.360 0.224 1.973 1.979 1.972 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.234 0.225 0.231 43 11.178 0.357 0.225 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.006 0.006 0.229 0.224 0.235 44 11.175 0.342 0.234 1.976 1.979 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.226 0.231 45 11.171 0.338 0.236 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.228 0.226 0.236 46 11.163 0.317 0.247 1.976 1.978 1.972 1.978 1.975 0.005 0.005 0.007 0.005 0.005 0.233 0.229 0.229 47 11.177 0.351 0.229 1.974 1.979 1.972 1.978 1.975 0.006 0.005 0.007 0.006 0.006 0.230 0.224 0.235 48 11.172 0.310 0.256 1.975 1.979 1.971 1.979 1.974 0.006 0.005 0.006 0.005 0.006 0.234 0.235 0.230 61 11.167 0.324 0.240 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.232 0.228 0.232 62 11.169 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 0.230 0.232 63 11.166 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 0.228 0.232 64 11.168 0.320 0.244 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.006 0.230 0.231 0.232 65 11.167 0.324 0.240 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.232 66 11.158 0.315 0.245 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.229 0.227 0.232 67 11.169 0.334 0.235 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.228 68 11.176 0.342 0.232 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.230 0.232 69 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 0.231 0.230 0.229 70 11.173 0.341 0.232 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.229 0.231 71 11.174 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 0.229 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 0.231 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 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 0.231 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 1.974 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 1.978 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 1.977 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 0.200 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.125 0.568 0.031 0.212 0.238 0.215 0.129 0.069 0.104 0.136 0.105 0.077 0.097 0.143 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1302 MB siesta: ============================== Begin CG move = 21 ============================== outcoor: Atomic coordinates (fractional): 0.45655125 0.43292488 0.38186442 1 1 O 0.48243779 0.91609933 0.37429433 1 2 O 0.98559162 0.17011851 0.37504327 1 3 O 0.98611584 0.67001768 0.37743811 1 4 O 0.64940938 0.17131016 0.37446937 1 5 O 0.64978859 0.67154685 0.37548665 1 6 O 0.81632413 0.42158342 0.37497793 1 7 O 0.81675895 0.92250241 0.37394639 1 8 O 0.15576857 0.42528010 0.38192305 1 9 O 0.15301519 0.91561066 0.37446901 1 10 O 0.31783052 0.16783814 0.37561864 1 11 O 0.31477098 0.65998633 0.38376854 1 12 O 0.65133978 0.33802749 0.36674480 2 13 Zn 0.65123334 0.83732592 0.36478686 2 14 Zn 0.98025598 0.33746135 0.36655981 2 15 Zn 0.98309549 0.83750866 0.36596264 2 16 Zn 0.32067722 0.32374486 0.36318829 2 17 Zn 0.31779304 0.83700926 0.36684216 2 18 Zn 0.48417039 0.08525620 0.36460620 2 19 Zn 0.49634768 0.58827697 0.36329418 2 20 Zn 0.15144811 0.08475671 0.36450915 2 21 Zn 0.12666828 0.60479939 0.35667132 2 22 Zn 0.81772308 0.08930909 0.36443926 2 23 Zn 0.81742932 0.58965275 0.36492512 2 24 Zn 0.64856524 0.33095201 0.32328009 1 25 O 0.65084818 0.82863819 0.32190682 1 26 O 0.98597517 0.33037562 0.32339661 1 27 O 0.98492697 0.82819685 0.32249435 1 28 O 0.31810509 0.33005153 0.32177309 1 29 O 0.31734173 0.82408317 0.32417390 1 30 O 0.48417532 0.08075284 0.32149148 1 31 O 0.48346226 0.58059866 0.32241996 1 32 O 0.15125653 0.08088332 0.32150673 1 33 O 0.15166894 0.58300973 0.31975908 1 34 O 0.81775798 0.08134176 0.32154943 1 35 O 0.81718117 0.58039888 0.32188277 1 36 O 0.81742850 0.41134267 0.30961162 2 37 Zn 0.81864194 0.91272844 0.30946259 2 38 Zn 0.14999845 0.40880574 0.30770358 2 39 Zn 0.15213373 0.91161984 0.30960882 2 40 Zn 0.48522665 0.41230122 0.30844714 2 41 Zn 0.48246371 0.91207098 0.30965899 2 42 Zn 0.65087027 0.16368254 0.30808894 2 43 Zn 0.65134622 0.66220036 0.30788646 2 44 Zn 0.31789705 0.16224055 0.30767017 2 45 Zn 0.32184073 0.66407286 0.30682124 2 46 Zn 0.98429921 0.16364374 0.30819243 2 47 Zn 0.97881993 0.66423253 0.30739805 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 0.29784424 0.50505032 0.39511170 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 -5.8785 D Electric field for dipole correction = 0.000000 -0.000000 0.001625 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117980.4282 -117980.2132 -117980.2927 0.0771 -5.0366 Dipole moment in unit cell = -0.0000 0.0000 -53.4709 D Electric field for dipole correction = 0.000000 -0.000000 0.014779 Ry/Bohr/e siesta: 2 -118535.9851 -117970.1268 -117970.2173 6.0810 -1.9669 Dipole moment in unit cell = -0.0000 0.0000 -6.3503 D Electric field for dipole correction = 0.000000 -0.000000 0.001755 Ry/Bohr/e siesta: 3 -117980.3188 -117980.1903 -117980.3441 0.0773 -5.0151 Dipole moment in unit cell = -0.0000 0.0000 -6.5608 D Electric field for dipole correction = 0.000000 -0.000000 0.001813 Ry/Bohr/e siesta: 4 -117980.3010 -117980.1790 -117980.2663 0.0761 -5.0018 Dipole moment in unit cell = -0.0000 0.0000 -6.8136 D Electric field for dipole correction = 0.000000 -0.000000 0.001883 Ry/Bohr/e siesta: 5 -117980.2911 -117980.1654 -117980.2481 0.0727 -4.9858 Dipole moment in unit cell = -0.0000 0.0000 -6.9005 D Electric field for dipole correction = 0.000000 -0.000000 0.001907 Ry/Bohr/e siesta: 6 -117980.2881 -117980.1618 -117980.2405 0.0694 -4.9849 Dipole moment in unit cell = -0.0000 0.0000 -6.9186 D Electric field for dipole correction = 0.000000 -0.000000 0.001912 Ry/Bohr/e siesta: 7 -117980.2756 -117980.1722 -117980.2501 0.0449 -5.0437 Dipole moment in unit cell = -0.0000 0.0000 -6.9355 D Electric field for dipole correction = 0.000000 -0.000000 0.001917 Ry/Bohr/e siesta: 8 -117980.2761 -117980.1771 -117980.2569 0.0320 -5.0693 Dipole moment in unit cell = -0.0000 0.0000 -7.1398 D Electric field for dipole correction = 0.000000 -0.000000 0.001973 Ry/Bohr/e siesta: 9 -117980.2746 -117980.1714 -117980.2534 0.0239 -5.0614 Dipole moment in unit cell = -0.0000 0.0000 -7.1293 D Electric field for dipole correction = 0.000000 -0.000000 0.001971 Ry/Bohr/e siesta: 10 -117980.2731 -117980.1758 -117980.2546 0.0220 -5.0610 Dipole moment in unit cell = -0.0000 0.0000 -7.2590 D Electric field for dipole correction = 0.000000 -0.000000 0.002006 Ry/Bohr/e siesta: 11 -117980.2720 -117980.1807 -117980.2601 0.0136 -5.0513 Dipole moment in unit cell = -0.0000 0.0000 -7.2699 D Electric field for dipole correction = 0.000000 -0.000000 0.002009 Ry/Bohr/e siesta: 12 -117980.2718 -117980.1829 -117980.2612 0.0126 -5.0502 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: 13 -117980.2703 -117980.1938 -117980.2722 0.0106 -5.0405 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: 14 -117980.2704 -117980.2144 -117980.2935 0.0062 -5.0381 Dipole moment in unit cell = -0.0000 0.0000 -7.1889 D Electric field for dipole correction = 0.000000 -0.000000 0.001987 Ry/Bohr/e siesta: 15 -117980.2701 -117980.2184 -117980.2970 0.0058 -5.0352 Dipole moment in unit cell = -0.0000 0.0000 -7.1272 D Electric field for dipole correction = 0.000000 -0.000000 0.001970 Ry/Bohr/e siesta: 16 -117980.2704 -117980.2293 -117980.3080 0.0036 -5.0352 Dipole moment in unit cell = -0.0000 0.0000 -7.1233 D Electric field for dipole correction = 0.000000 -0.000000 0.001969 Ry/Bohr/e siesta: 17 -117980.2704 -117980.2303 -117980.3090 0.0035 -5.0353 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: 18 -117980.2703 -117980.2402 -117980.3189 0.0015 -5.0342 Dipole moment in unit cell = -0.0000 0.0000 -7.1011 D Electric field for dipole correction = 0.000000 -0.000000 0.001963 Ry/Bohr/e siesta: 19 -117980.2704 -117980.2407 -117980.3195 0.0015 -5.0346 Dipole moment in unit cell = -0.0000 0.0000 -7.1022 D Electric field for dipole correction = 0.000000 -0.000000 0.001963 Ry/Bohr/e siesta: 20 -117980.2704 -117980.2457 -117980.3245 0.0009 -5.0340 Dipole moment in unit cell = -0.0000 0.0000 -7.1024 D Electric field for dipole correction = 0.000000 -0.000000 0.001963 Ry/Bohr/e siesta: 21 -117980.2703 -117980.2464 -117980.3252 0.0008 -5.0340 Dipole moment in unit cell = -0.0000 0.0000 -7.1027 D Electric field for dipole correction = 0.000000 -0.000000 0.001963 Ry/Bohr/e siesta: 22 -117980.2704 -117980.2508 -117980.3295 0.0006 -5.0333 Dipole moment in unit cell = -0.0000 0.0000 -7.1038 D Electric field for dipole correction = 0.000000 -0.000000 0.001964 Ry/Bohr/e siesta: 23 -117980.2704 -117980.2517 -117980.3304 0.0006 -5.0331 Dipole moment in unit cell = -0.0000 0.0000 -7.1042 D Electric field for dipole correction = 0.000000 -0.000000 0.001964 Ry/Bohr/e siesta: 24 -117980.2704 -117980.2527 -117980.3314 0.0006 -5.0331 Dipole moment in unit cell = -0.0000 0.0000 -7.1093 D Electric field for dipole correction = 0.000000 -0.000000 0.001965 Ry/Bohr/e siesta: 25 -117980.2703 -117980.2585 -117980.3372 0.0004 -5.0339 Dipole moment in unit cell = -0.0000 0.0000 -7.1095 D Electric field for dipole correction = 0.000000 -0.000000 0.001965 Ry/Bohr/e siesta: E_KS(eV) = -117980.2599 siesta: Atomic forces (eV/Ang): 1 -0.656977 0.019015 0.802421 2 0.569535 0.519967 0.074590 3 0.126035 -0.039436 -0.052572 4 -0.704248 0.280626 0.257301 5 -0.167122 -0.050850 0.041098 6 0.698675 0.220161 0.260039 7 -0.255415 0.488270 0.183063 8 -0.030739 -0.044398 0.000462 9 0.763462 0.518251 -0.000771 10 -0.570646 0.578125 0.064358 11 -0.052425 -0.819967 0.295416 12 -0.276195 -1.685879 -0.107248 13 -0.143898 -0.120878 0.088129 14 0.076576 0.007765 0.281758 15 0.444082 -0.132214 0.178128 16 -0.046354 -0.114249 0.123755 17 -0.519398 -0.197820 -0.646191 18 -0.003247 -0.735143 0.252351 19 0.062965 -0.097578 0.298211 20 -0.405017 0.531521 -0.162050 21 -0.133004 -0.011628 0.332178 22 0.600180 0.103380 2.372028 23 0.003244 -0.114094 0.200562 24 0.121304 -0.104912 0.565168 25 -0.080852 0.009633 0.220476 26 -0.016855 -0.048851 -0.028945 27 0.127050 0.126310 0.088475 28 0.035308 -0.076541 0.049376 29 -0.085471 0.159226 0.153248 30 -0.004987 0.017054 -0.192085 31 -0.023869 0.004015 0.035899 32 -0.054604 -0.214090 -0.234835 33 0.037279 -0.040807 0.022793 34 0.382806 -0.709987 -1.740021 35 -0.031043 0.032980 -0.010769 36 0.039665 -0.058419 0.050731 37 0.015271 0.114706 0.004710 38 -0.098392 0.012843 -0.052327 39 0.031362 0.257207 0.348186 40 -0.001796 0.097677 -0.011993 41 -0.012793 0.070294 0.119203 42 0.059863 0.006260 -0.065011 43 -0.007305 -0.004849 0.143172 44 -0.000783 0.196575 -0.005470 45 -0.017334 -0.049118 0.034532 46 -0.008498 0.027958 0.313360 47 0.045251 -0.030588 0.168163 48 -0.179955 0.125072 -0.186259 49 0.013576 -0.027917 0.311898 50 0.018044 -0.037741 0.149845 51 0.026951 0.046107 -0.337898 52 0.067944 -0.073122 0.281026 53 -0.038795 0.063794 -0.053322 54 -0.084118 -0.077910 0.279760 55 -0.012954 0.083604 0.229496 56 -0.056453 -0.057997 0.218181 57 0.018528 0.090340 0.156979 58 0.020036 -0.035157 -0.080467 59 -0.010380 0.095501 0.075207 60 0.026532 -0.022170 -0.130165 61 -0.017495 -0.026573 0.054750 62 -0.029664 -0.033626 -0.016732 63 0.030134 -0.024669 0.040794 64 0.087315 0.006079 -0.117951 65 -0.004428 -0.031398 0.045251 66 -0.050790 0.042191 -0.048390 67 0.038677 -0.102319 -0.191495 68 0.000937 0.118566 -0.162023 69 -0.104566 -0.082505 -0.167014 70 -0.017106 0.067386 -0.084565 71 0.068511 -0.063519 -0.139183 72 0.019176 0.056610 -0.051890 73 0.002374 0.009609 -0.033721 74 0.002624 0.009644 -0.005058 75 -0.002164 0.008447 -0.022458 76 -0.010295 0.006758 0.020531 77 0.004380 0.008334 -0.026259 78 0.012466 0.002706 0.032323 79 -0.004156 0.018132 0.049917 80 -0.001598 -0.025746 0.028511 81 0.014832 0.015648 0.027933 82 0.006909 -0.016273 0.016849 83 -0.007969 0.012822 0.025719 84 -0.003400 -0.015697 0.023059 85 -0.003129 0.024993 0.083758 86 -0.011652 0.048677 0.069261 87 -0.001714 0.026730 0.086664 88 0.002443 0.048591 0.059655 89 0.002738 0.025693 0.091955 90 0.006033 0.045013 0.079773 91 -0.005012 -0.027399 -0.123736 92 -0.004747 -0.011809 -0.112631 93 -0.002593 -0.020708 -0.112225 94 0.000316 -0.013583 -0.109219 95 0.006701 -0.025163 -0.125289 96 0.003816 -0.007624 -0.109282 97 0.000018 0.025711 0.159247 98 -0.000175 0.018040 0.165771 99 0.000968 0.025413 0.157440 100 0.002976 0.018494 0.163797 101 -0.000416 0.023636 0.156592 102 -0.001224 0.018355 0.162302 103 0.002779 -0.016866 0.020188 104 0.002441 -0.020702 0.016606 105 -0.002992 -0.015944 0.020659 106 -0.002163 -0.019658 0.015809 107 0.000603 -0.014087 0.023622 108 0.000937 -0.018855 0.019479 109 0.001290 -0.170406 -0.169207 110 0.001877 -0.167520 -0.174031 111 -0.001096 -0.169555 -0.169388 112 -0.001013 -0.166507 -0.174843 113 -0.001277 -0.168835 -0.169878 114 -0.001743 -0.168167 -0.172781 115 -0.002109 0.065979 -0.204414 116 -0.002209 0.072784 -0.203627 117 0.000653 0.065966 -0.202703 118 0.000045 0.070455 -0.204148 119 0.001159 0.063559 -0.206209 120 0.000295 0.072408 -0.204100 121 -0.000531 0.067905 -0.341787 122 -0.000712 0.065484 -0.338527 123 0.000109 0.068868 -0.336623 124 0.000517 0.066432 -0.335405 125 0.000291 0.067504 -0.349480 126 0.000382 0.063998 -0.349750 127 -0.000055 -0.029893 -0.205439 128 -0.000069 -0.030635 -0.207662 129 0.000031 -0.030748 -0.210395 130 0.000023 -0.031125 -0.209838 131 0.000036 -0.028713 -0.197118 132 -0.000010 -0.029019 -0.196074 133 0.263626 1.152713 -1.107687 ---------------------------------------- Tot -0.069227 -0.059588 -0.454690 ---------------------------------------- Max 2.372028 Res 0.261387 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 2.372028 constrained Stress-tensor-Voigt (kbar): -20.67 -19.49 -13.37 -0.25 -0.69 0.19 (Free)E + p*V (eV/cell) -117921.3029 Target enthalpy (eV/cell) -117980.3386 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 1.835 -0.028 1.735 1.742 1.715 -0.094 -0.087 -0.098 0.007 0.005 0.005 0.007 0.008 2 6.752 1.845 -0.027 1.670 1.897 1.628 -0.081 -0.137 -0.071 0.007 0.006 0.004 0.006 0.007 3 6.736 1.850 -0.026 1.643 1.887 1.642 -0.075 -0.136 -0.076 0.006 0.006 0.004 0.006 0.006 4 6.751 1.868 -0.035 1.645 1.856 1.665 -0.079 -0.130 -0.074 0.006 0.007 0.006 0.007 0.006 5 6.745 1.847 -0.027 1.639 1.902 1.645 -0.073 -0.138 -0.078 0.006 0.006 0.004 0.006 0.007 6 6.762 1.849 -0.029 1.641 1.887 1.673 -0.078 -0.136 -0.075 0.007 0.007 0.004 0.006 0.006 7 6.767 1.843 -0.028 1.645 1.922 1.653 -0.080 -0.142 -0.074 0.007 0.006 0.004 0.006 0.006 8 6.737 1.848 -0.026 1.634 1.893 1.645 -0.076 -0.135 -0.075 0.007 0.006 0.004 0.006 0.007 9 6.715 1.809 -0.011 1.726 1.704 1.708 -0.083 -0.077 -0.090 0.006 0.004 0.003 0.006 0.007 10 6.753 1.844 -0.026 1.668 1.902 1.626 -0.081 -0.138 -0.071 0.007 0.006 0.004 0.006 0.007 11 6.764 1.851 -0.030 1.662 1.899 1.640 -0.071 -0.138 -0.081 0.006 0.006 0.005 0.007 0.007 12 6.683 1.809 -0.005 1.659 1.698 1.733 -0.077 -0.077 -0.082 0.007 0.006 0.004 0.004 0.006 25 6.800 1.858 -0.041 1.762 1.745 1.749 -0.103 -0.106 -0.098 0.007 0.008 0.006 0.007 0.006 26 6.804 1.859 -0.042 1.759 1.756 1.748 -0.102 -0.109 -0.100 0.007 0.008 0.005 0.008 0.007 27 6.803 1.858 -0.041 1.764 1.750 1.749 -0.103 -0.107 -0.099 0.007 0.008 0.006 0.007 0.006 28 6.805 1.859 -0.042 1.752 1.766 1.748 -0.101 -0.111 -0.101 0.007 0.008 0.006 0.008 0.007 29 6.824 1.857 -0.044 1.778 1.752 1.762 -0.108 -0.105 -0.103 0.007 0.008 0.006 0.008 0.007 30 6.798 1.858 -0.041 1.758 1.738 1.759 -0.102 -0.105 -0.102 0.006 0.007 0.006 0.008 0.006 31 6.810 1.859 -0.043 1.758 1.764 1.750 -0.102 -0.110 -0.101 0.007 0.008 0.006 0.008 0.007 32 6.821 1.858 -0.044 1.774 1.743 1.771 -0.107 -0.103 -0.105 0.007 0.008 0.006 0.008 0.007 33 6.809 1.859 -0.042 1.759 1.762 1.750 -0.102 -0.110 -0.100 0.007 0.008 0.006 0.008 0.007 34 6.845 1.865 -0.052 1.801 1.724 1.788 -0.116 -0.090 -0.114 0.008 0.008 0.007 0.009 0.007 35 6.809 1.859 -0.043 1.760 1.755 1.756 -0.102 -0.109 -0.101 0.007 0.008 0.006 0.008 0.007 36 6.812 1.858 -0.043 1.755 1.771 1.749 -0.102 -0.111 -0.100 0.007 0.008 0.006 0.008 0.007 49 6.820 1.854 -0.041 1.765 1.757 1.764 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 50 6.820 1.855 -0.041 1.768 1.754 1.765 -0.105 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.839 1.854 -0.044 1.779 1.760 1.776 -0.109 -0.103 -0.109 0.007 0.008 0.006 0.008 0.007 52 6.819 1.854 -0.041 1.768 1.755 1.762 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.832 1.854 -0.043 1.772 1.760 1.772 -0.107 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 54 6.819 1.855 -0.041 1.768 1.754 1.763 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.822 1.855 -0.042 1.764 1.760 1.766 -0.104 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 56 6.824 1.855 -0.043 1.767 1.761 1.765 -0.105 -0.107 -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 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 58 6.830 1.855 -0.043 1.770 1.763 1.770 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 59 6.827 1.855 -0.043 1.766 1.764 1.767 -0.105 -0.108 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.835 1.855 -0.044 1.773 1.761 1.774 -0.108 -0.106 -0.107 0.007 0.008 0.006 0.008 0.007 73 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 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 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.764 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.772 1.763 1.768 -0.108 -0.106 -0.106 0.007 0.008 0.006 0.009 0.007 79 6.818 1.855 -0.041 1.766 1.748 1.769 -0.105 -0.102 -0.106 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.766 1.747 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 -0.106 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.766 1.747 1.769 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.818 1.855 -0.042 1.766 1.748 1.769 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.747 1.768 -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 1.788 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 1.786 -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 1.787 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.736 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 11.166 0.366 0.228 1.968 1.980 1.970 1.981 1.961 0.008 0.007 0.009 0.006 0.008 0.233 0.233 0.208 14 11.123 0.304 0.258 1.954 1.975 1.959 1.973 1.950 0.011 0.009 0.011 0.010 0.011 0.232 0.234 0.232 15 11.148 0.342 0.231 1.967 1.978 1.969 1.979 1.960 0.009 0.008 0.009 0.007 0.009 0.232 0.233 0.216 16 11.138 0.316 0.255 1.954 1.976 1.964 1.974 1.951 0.010 0.008 0.011 0.009 0.011 0.231 0.233 0.235 17 11.140 0.283 0.297 1.977 1.970 1.970 1.980 1.964 0.007 0.007 0.008 0.006 0.004 0.223 0.234 0.209 18 11.134 0.317 0.249 1.953 1.980 1.964 1.974 1.963 0.009 0.007 0.010 0.010 0.010 0.210 0.235 0.243 19 11.141 0.320 0.248 1.951 1.975 1.964 1.975 1.962 0.010 0.008 0.010 0.009 0.010 0.233 0.234 0.231 20 11.137 0.285 0.293 1.967 1.977 1.969 1.974 1.973 0.005 0.007 0.008 0.007 0.006 0.216 0.232 0.219 21 11.141 0.323 0.246 1.952 1.975 1.964 1.975 1.962 0.010 0.009 0.011 0.009 0.010 0.233 0.233 0.231 22 11.163 0.301 0.323 1.973 1.973 1.955 1.965 1.978 0.005 0.008 0.010 0.008 0.005 0.208 0.222 0.228 23 11.128 0.310 0.254 1.954 1.973 1.960 1.973 1.954 0.011 0.009 0.011 0.009 0.011 0.232 0.234 0.232 24 11.161 0.328 0.246 1.967 1.976 1.968 1.976 1.953 0.009 0.008 0.010 0.007 0.009 0.233 0.234 0.237 37 11.185 0.364 0.222 1.976 1.980 1.974 1.979 1.973 0.006 0.005 0.007 0.005 0.006 0.231 0.225 0.234 38 11.170 0.343 0.233 1.973 1.979 1.971 1.979 1.973 0.006 0.005 0.007 0.005 0.007 0.232 0.225 0.231 39 11.166 0.327 0.242 1.976 1.979 1.971 1.979 1.975 0.005 0.005 0.006 0.005 0.006 0.225 0.229 0.235 40 11.185 0.365 0.221 1.973 1.979 1.973 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.234 0.225 0.231 41 11.175 0.333 0.238 1.975 1.979 1.972 1.979 1.975 0.005 0.005 0.006 0.005 0.006 0.230 0.230 0.236 42 11.181 0.358 0.225 1.973 1.979 1.972 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.234 0.225 0.231 43 11.177 0.354 0.226 1.974 1.979 1.972 1.978 1.975 0.006 0.005 0.007 0.006 0.006 0.230 0.224 0.235 44 11.174 0.341 0.235 1.975 1.979 1.973 1.978 1.973 0.006 0.005 0.007 0.005 0.006 0.233 0.226 0.232 45 11.170 0.335 0.237 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.229 0.226 0.236 46 11.162 0.315 0.249 1.976 1.978 1.972 1.978 1.975 0.005 0.005 0.007 0.005 0.005 0.233 0.229 0.230 47 11.176 0.349 0.230 1.974 1.979 1.972 1.978 1.975 0.006 0.005 0.007 0.006 0.006 0.230 0.224 0.235 48 11.170 0.307 0.258 1.975 1.979 1.971 1.979 1.974 0.006 0.005 0.006 0.005 0.006 0.234 0.235 0.230 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 11.169 0.323 0.242 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.230 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 11.168 0.320 0.244 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.004 0.006 0.230 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 0.228 0.232 66 11.158 0.314 0.246 1.976 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.229 0.226 0.232 67 11.169 0.334 0.235 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.228 68 11.176 0.341 0.232 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.229 0.230 0.232 69 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 0.231 0.230 0.229 70 11.173 0.341 0.232 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.229 0.231 71 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 0.231 0.229 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 0.231 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 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 0.231 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 1.974 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 1.978 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 1.977 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 0.200 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 2.147 0.611 0.028 0.217 0.237 0.223 0.122 0.065 0.106 0.133 0.102 0.077 0.090 0.136 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 6. Mean atomic displacement = 0.0390 * Maximum dynamic memory allocated = 1306 MB siesta: ============================== Begin CG move = 22 ============================== outcoor: Atomic coordinates (fractional): 0.45056689 0.43428071 0.38321969 1 1 O 0.48515454 0.91799446 0.37446894 1 2 O 0.98628075 0.17009726 0.37506673 1 3 O 0.98346845 0.67084519 0.37778534 1 4 O 0.64841744 0.17104926 0.37457450 1 5 O 0.65318007 0.67255224 0.37585361 1 6 O 0.81508970 0.42359065 0.37524362 1 7 O 0.81651172 0.92246889 0.37403149 1 8 O 0.15923398 0.42712664 0.38198085 1 9 O 0.15035370 0.91771327 0.37462053 1 10 O 0.31758290 0.16460235 0.37598872 1 11 O 0.31434967 0.65502825 0.38382700 1 12 O 0.65087649 0.33759531 0.36701938 2 13 Zn 0.65144092 0.83721873 0.36511958 2 14 Zn 0.98264724 0.33744336 0.36699374 2 15 Zn 0.98299512 0.83692433 0.36626268 2 16 Zn 0.31766916 0.32271157 0.36272660 2 17 Zn 0.31777468 0.83413886 0.36726349 2 18 Zn 0.48428677 0.08463958 0.36495885 2 19 Zn 0.49469184 0.59014531 0.36316741 2 20 Zn 0.15096348 0.08452097 0.36489697 2 21 Zn 0.12776351 0.60513674 0.35874209 2 22 Zn 0.81781667 0.08898829 0.36466932 2 23 Zn 0.81802390 0.58935690 0.36557927 2 24 Zn 0.64806066 0.33113024 0.32365140 1 25 O 0.65080534 0.82848015 0.32193456 1 26 O 0.98651470 0.33086391 0.32360195 1 27 O 0.98502083 0.82793775 0.32264342 1 28 O 0.31782908 0.33073595 0.32200851 1 29 O 0.31735876 0.82397090 0.32418986 1 30 O 0.48410799 0.08071461 0.32159807 1 31 O 0.48319481 0.57971289 0.32235583 1 32 O 0.15142179 0.08065904 0.32159294 1 33 O 0.15346414 0.58046759 0.31842412 1 34 O 0.81759666 0.08149415 0.32160465 1 35 O 0.81725853 0.58014347 0.32203045 1 36 O 0.81744240 0.41168151 0.30969163 2 37 Zn 0.81826108 0.91279361 0.30945643 2 38 Zn 0.15014017 0.40984308 0.30810215 2 39 Zn 0.15230373 0.91185233 0.30966712 2 40 Zn 0.48520183 0.41259502 0.30856749 2 41 Zn 0.48250085 0.91199579 0.30966302 2 42 Zn 0.65082584 0.16375737 0.30828072 2 43 Zn 0.65119246 0.66289126 0.30793371 2 44 Zn 0.31784527 0.16204747 0.30774413 2 45 Zn 0.32189885 0.66411728 0.30718794 2 46 Zn 0.98448247 0.16357004 0.30840523 2 47 Zn 0.97778463 0.66473633 0.30730743 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 0.30310747 0.50674387 0.39324811 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 -8.3777 D Electric field for dipole correction = 0.000000 -0.000000 0.002316 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117980.8774 -117980.5282 -117980.6069 0.1620 -5.0665 Dipole moment in unit cell = 0.0000 -0.0000 1.8508 D Electric field for dipole correction = -0.000000 0.000000 -0.000512 Ry/Bohr/e siesta: 2 -117989.9111 -117979.7728 -117979.8527 0.7157 -4.1876 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: 3 -117980.7919 -117980.5518 -117980.6252 0.1414 -5.1211 Dipole moment in unit cell = -0.0000 0.0000 -7.5966 D Electric field for dipole correction = 0.000000 -0.000000 0.002100 Ry/Bohr/e siesta: 4 -117980.7859 -117980.5559 -117980.6396 0.1355 -5.1217 Dipole moment in unit cell = -0.0000 0.0000 -7.6576 D Electric field for dipole correction = 0.000000 -0.000000 0.002117 Ry/Bohr/e siesta: 5 -117980.7746 -117980.5582 -117980.6443 0.1323 -5.1130 Dipole moment in unit cell = -0.0000 0.0000 -7.5350 D Electric field for dipole correction = 0.000000 -0.000000 0.002083 Ry/Bohr/e siesta: 6 -117980.7336 -117980.5753 -117980.6598 0.0948 -5.0685 Dipole moment in unit cell = -0.0000 0.0000 -7.5287 D Electric field for dipole correction = 0.000000 -0.000000 0.002081 Ry/Bohr/e siesta: 7 -117980.7258 -117980.5772 -117980.6639 0.0919 -5.0726 Dipole moment in unit cell = -0.0000 0.0000 -7.3817 D Electric field for dipole correction = 0.000000 -0.000000 0.002040 Ry/Bohr/e siesta: 8 -117980.7063 -117980.5857 -117980.6708 0.0553 -5.0401 Dipole moment in unit cell = -0.0000 0.0000 -7.3513 D Electric field for dipole correction = 0.000000 -0.000000 0.002032 Ry/Bohr/e siesta: 9 -117980.7027 -117980.5878 -117980.6699 0.0529 -5.0374 Dipole moment in unit cell = -0.0000 0.0000 -7.2139 D Electric field for dipole correction = 0.000000 -0.000000 0.001994 Ry/Bohr/e siesta: 10 -117980.7096 -117980.5886 -117980.6693 0.0476 -5.0245 Dipole moment in unit cell = -0.0000 0.0000 -7.1436 D Electric field for dipole correction = 0.000000 -0.000000 0.001974 Ry/Bohr/e siesta: 11 -117980.7071 -117980.5934 -117980.6710 0.0327 -5.0316 Dipole moment in unit cell = -0.0000 0.0000 -7.0506 D Electric field for dipole correction = 0.000000 -0.000000 0.001949 Ry/Bohr/e siesta: 12 -117980.7028 -117980.6009 -117980.6785 0.0191 -5.0446 Dipole moment in unit cell = -0.0000 0.0000 -7.0957 D Electric field for dipole correction = 0.000000 -0.000000 0.001961 Ry/Bohr/e siesta: 13 -117980.7000 -117980.6040 -117980.6839 0.0231 -5.0414 Dipole moment in unit cell = -0.0000 0.0000 -7.1332 D Electric field for dipole correction = 0.000000 -0.000000 0.001972 Ry/Bohr/e siesta: 14 -117980.6906 -117980.6280 -117980.7073 0.0227 -5.0539 Dipole moment in unit cell = -0.0000 0.0000 -7.2285 D Electric field for dipole correction = 0.000000 -0.000000 0.001998 Ry/Bohr/e siesta: 15 -117980.6894 -117980.6329 -117980.7146 0.0219 -5.0487 Dipole moment in unit cell = -0.0000 0.0000 -7.2529 D Electric field for dipole correction = 0.000000 -0.000000 0.002005 Ry/Bohr/e siesta: 16 -117980.6884 -117980.6362 -117980.7169 0.0244 -5.0480 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: 17 -117980.6875 -117980.6413 -117980.7221 0.0214 -5.0508 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: 18 -117980.6868 -117980.6451 -117980.7261 0.0200 -5.0506 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: 19 -117980.6858 -117980.6502 -117980.7307 0.0127 -5.0553 Dipole moment in unit cell = -0.0000 0.0000 -7.3143 D Electric field for dipole correction = 0.000000 -0.000000 0.002022 Ry/Bohr/e siesta: 20 -117980.6855 -117980.6517 -117980.7324 0.0098 -5.0576 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: 21 -117980.6856 -117980.6512 -117980.7320 0.0106 -5.0569 Dipole moment in unit cell = -0.0000 0.0000 -7.3189 D Electric field for dipole correction = 0.000000 -0.000000 0.002023 Ry/Bohr/e siesta: 22 -117980.6855 -117980.6544 -117980.7351 0.0083 -5.0572 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: 23 -117980.6855 -117980.6571 -117980.7378 0.0059 -5.0583 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: 24 -117980.6855 -117980.6679 -117980.7485 0.0052 -5.0638 Dipole moment in unit cell = -0.0000 0.0000 -7.2647 D Electric field for dipole correction = 0.000000 -0.000000 0.002008 Ry/Bohr/e siesta: 25 -117980.6854 -117980.6719 -117980.7530 0.0017 -5.0658 Dipole moment in unit cell = -0.0000 0.0000 -7.2618 D Electric field for dipole correction = 0.000000 -0.000000 0.002007 Ry/Bohr/e siesta: 26 -117980.6854 -117980.6718 -117980.7530 0.0016 -5.0648 Dipole moment in unit cell = -0.0000 0.0000 -7.2611 D Electric field for dipole correction = 0.000000 -0.000000 0.002007 Ry/Bohr/e siesta: 27 -117980.6855 -117980.6724 -117980.7535 0.0016 -5.0642 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: 28 -117980.6853 -117980.6777 -117980.7588 0.0013 -5.0608 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: 29 -117980.6854 -117980.6794 -117980.7604 0.0011 -5.0611 Dipole moment in unit cell = -0.0000 0.0000 -7.2714 D Electric field for dipole correction = 0.000000 -0.000000 0.002010 Ry/Bohr/e siesta: 30 -117980.6854 -117980.6814 -117980.7625 0.0007 -5.0601 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: 31 -117980.6853 -117980.6820 -117980.7630 0.0008 -5.0597 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: 32 -117980.6854 -117980.6819 -117980.7629 0.0007 -5.0598 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: 33 -117980.6854 -117980.6825 -117980.7636 0.0006 -5.0599 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: 34 -117980.6854 -117980.6826 -117980.7636 0.0006 -5.0599 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: 35 -117980.6853 -117980.6837 -117980.7648 0.0004 -5.0597 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: E_KS(eV) = -117980.6843 siesta: Atomic forces (eV/Ang): 1 1.109231 -0.668184 -0.178854 2 -0.216990 -0.079552 0.062538 3 -0.049950 0.042104 -0.002301 4 -0.578345 0.359602 0.397484 5 0.004857 0.010109 0.059095 6 -0.214036 -0.153821 0.129918 7 0.071853 -0.185095 0.187846 8 0.050040 -0.012993 0.008878 9 0.191723 0.384378 -0.318318 10 0.196673 -0.022626 0.052796 11 -0.007581 -0.089702 0.145707 12 -0.238043 0.134764 -0.575369 13 0.035727 0.017560 0.121162 14 0.136735 0.056153 0.146246 15 0.088111 0.158131 0.285662 16 -0.171423 0.098835 -0.009661 17 -0.233374 -0.809677 -0.142329 18 -0.000764 -0.034740 0.304659 19 0.047723 0.017219 0.224697 20 0.674705 0.483437 -0.121616 21 -0.079327 0.026935 0.262218 22 0.878002 -0.367095 -0.317517 23 -0.039888 -0.009344 0.249257 24 0.000495 -0.028522 0.128900 25 -0.057658 0.025420 0.160247 26 -0.041946 -0.003038 0.036003 27 0.017172 0.033097 0.149211 28 0.013579 -0.002400 0.047956 29 0.023405 -0.011528 -0.030338 30 0.018950 0.059043 0.034853 31 -0.032092 0.012451 0.039132 32 0.067434 -0.072977 -0.026429 33 0.037643 0.017500 0.053150 34 -0.327097 0.073017 0.809082 35 -0.008595 0.007102 0.031697 36 -0.042926 0.018209 0.081424 37 0.028603 0.013057 0.013987 38 -0.004192 -0.003209 -0.013010 39 -0.056118 0.113515 0.065221 40 -0.060541 0.012393 -0.023964 41 0.006111 -0.082865 0.011007 42 0.060938 0.042670 -0.044986 43 -0.029089 0.009485 0.140534 44 0.105454 -0.007330 0.008817 45 -0.008211 0.004850 0.003353 46 -0.048715 0.069982 -0.037714 47 0.026025 0.026631 0.178357 48 0.001031 -0.027425 0.031543 49 -0.008396 -0.036169 0.350864 50 0.013888 -0.040406 0.160156 51 0.027445 -0.043921 -0.273575 52 0.064167 -0.063387 0.303849 53 -0.021946 0.044093 0.020466 54 -0.075786 -0.068994 0.290427 55 -0.015886 0.084764 0.294598 56 -0.051512 -0.056303 0.243255 57 0.010784 0.072624 0.222883 58 -0.028758 0.000737 -0.156442 59 0.000014 0.087197 0.125699 60 0.083106 0.011857 -0.066152 61 -0.008797 -0.010891 0.070469 62 -0.016824 -0.031242 -0.010236 63 0.034077 -0.019635 0.050033 64 0.037964 0.027072 -0.095998 65 -0.016790 -0.023392 0.056884 66 -0.018769 0.017727 0.047578 67 -0.012593 -0.069111 -0.167378 68 -0.003541 0.065266 -0.142201 69 -0.051130 -0.064456 -0.130032 70 -0.007063 0.051539 -0.080880 71 0.066641 -0.063320 -0.131392 72 0.014000 0.052853 -0.054179 73 0.000117 0.006897 -0.037776 74 -0.001437 0.009964 -0.010387 75 -0.000935 0.007900 -0.024806 76 -0.001219 0.003651 0.005090 77 0.005430 0.007210 -0.031591 78 0.007284 0.007195 0.005322 79 0.004274 0.011541 0.032762 80 -0.000485 -0.016270 0.013570 81 0.005551 0.011733 0.009082 82 0.003998 -0.011825 0.011384 83 -0.007404 0.010866 0.021397 84 -0.001807 -0.014102 0.022110 85 -0.001486 0.030820 0.089654 86 -0.004260 0.043450 0.076419 87 -0.003485 0.032499 0.089953 88 -0.001413 0.045095 0.076251 89 0.002892 0.027703 0.095000 90 0.002627 0.040664 0.083262 91 -0.005223 -0.023756 -0.109046 92 -0.001647 -0.013686 -0.108652 93 0.001914 -0.022535 -0.107809 94 0.001975 -0.014146 -0.107644 95 0.002397 -0.023127 -0.119528 96 -0.000878 -0.009949 -0.106396 97 0.000417 0.024402 0.157075 98 0.000700 0.018918 0.161261 99 0.000455 0.023989 0.155447 100 0.001394 0.019691 0.160549 101 -0.000366 0.023037 0.156047 102 -0.000573 0.019509 0.160397 103 0.001970 -0.016606 0.017828 104 0.001995 -0.020182 0.016159 105 -0.002114 -0.016121 0.017387 106 -0.001195 -0.018832 0.014609 107 0.000514 -0.014500 0.019227 108 0.000395 -0.018178 0.017538 109 0.000626 -0.170620 -0.169084 110 0.001010 -0.168244 -0.172432 111 -0.000962 -0.169838 -0.168995 112 -0.000606 -0.167467 -0.172473 113 -0.000727 -0.168777 -0.169718 114 -0.001273 -0.168631 -0.171973 115 -0.001366 0.067101 -0.203234 116 -0.001611 0.072109 -0.203250 117 0.000360 0.067192 -0.202423 118 -0.000172 0.069920 -0.204225 119 0.000717 0.064727 -0.204996 120 -0.000078 0.071522 -0.203020 121 -0.000320 0.067610 -0.341933 122 -0.000463 0.065854 -0.338919 123 -0.000028 0.068670 -0.336710 124 0.000366 0.066802 -0.335761 125 0.000251 0.067190 -0.349834 126 0.000268 0.064358 -0.350209 127 -0.000040 -0.029929 -0.205385 128 -0.000037 -0.030601 -0.207639 129 0.000017 -0.030751 -0.210321 130 0.000003 -0.031061 -0.209813 131 0.000039 -0.028766 -0.197082 132 -0.000023 -0.029021 -0.196038 133 -1.047820 0.218122 0.737275 ---------------------------------------- Tot 0.318121 -0.409581 -0.118117 ---------------------------------------- Max 1.109231 Res 0.171235 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.109231 constrained Stress-tensor-Voigt (kbar): -21.32 -20.98 -11.57 0.08 -0.37 0.37 (Free)E + p*V (eV/cell) -117921.3564 Target enthalpy (eV/cell) -117980.7653 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 6.787 1.833 -0.031 1.746 1.738 1.769 -0.100 -0.086 -0.114 0.007 0.005 0.004 0.007 0.008 2 6.753 1.845 -0.027 1.665 1.903 1.628 -0.079 -0.138 -0.074 0.007 0.006 0.004 0.006 0.007 3 6.741 1.848 -0.026 1.644 1.893 1.642 -0.075 -0.137 -0.077 0.006 0.006 0.004 0.006 0.007 4 6.762 1.864 -0.035 1.654 1.861 1.667 -0.079 -0.131 -0.072 0.007 0.007 0.006 0.007 0.006 5 6.747 1.846 -0.027 1.640 1.904 1.645 -0.073 -0.138 -0.078 0.006 0.006 0.004 0.006 0.007 6 6.760 1.850 -0.029 1.639 1.890 1.671 -0.077 -0.136 -0.076 0.007 0.006 0.004 0.006 0.006 7 6.763 1.843 -0.028 1.642 1.918 1.654 -0.077 -0.142 -0.076 0.007 0.006 0.004 0.006 0.006 8 6.738 1.847 -0.025 1.636 1.893 1.645 -0.076 -0.135 -0.075 0.007 0.006 0.004 0.006 0.007 9 6.733 1.808 -0.013 1.721 1.725 1.727 -0.086 -0.080 -0.096 0.006 0.004 0.003 0.006 0.007 10 6.753 1.844 -0.026 1.665 1.903 1.629 -0.079 -0.139 -0.073 0.007 0.006 0.004 0.006 0.007 11 6.758 1.853 -0.030 1.667 1.894 1.631 -0.073 -0.136 -0.078 0.006 0.006 0.005 0.007 0.007 12 6.741 1.812 -0.015 1.733 1.718 1.734 -0.102 -0.081 -0.086 0.008 0.007 0.004 0.004 0.006 25 6.797 1.858 -0.040 1.763 1.739 1.750 -0.103 -0.104 -0.099 0.006 0.007 0.006 0.007 0.006 26 6.803 1.859 -0.042 1.756 1.758 1.748 -0.101 -0.109 -0.100 0.007 0.008 0.006 0.008 0.007 27 6.800 1.858 -0.041 1.762 1.747 1.748 -0.103 -0.106 -0.098 0.006 0.008 0.006 0.007 0.006 28 6.801 1.859 -0.041 1.749 1.762 1.747 -0.100 -0.110 -0.100 0.006 0.008 0.006 0.008 0.007 29 6.828 1.858 -0.045 1.785 1.745 1.767 -0.110 -0.103 -0.105 0.007 0.008 0.006 0.008 0.007 30 6.797 1.858 -0.040 1.755 1.739 1.760 -0.101 -0.105 -0.102 0.006 0.007 0.006 0.008 0.007 31 6.807 1.859 -0.042 1.755 1.763 1.748 -0.101 -0.110 -0.100 0.007 0.008 0.006 0.008 0.007 32 6.823 1.858 -0.045 1.774 1.739 1.778 -0.107 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 33 6.807 1.859 -0.042 1.756 1.762 1.749 -0.101 -0.110 -0.100 0.007 0.008 0.006 0.008 0.007 34 6.821 1.862 -0.046 1.777 1.734 1.774 -0.107 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 35 6.808 1.860 -0.043 1.758 1.756 1.755 -0.102 -0.110 -0.101 0.007 0.008 0.006 0.008 0.007 36 6.806 1.859 -0.042 1.748 1.769 1.748 -0.100 -0.110 -0.099 0.007 0.008 0.006 0.008 0.006 49 6.819 1.854 -0.041 1.764 1.756 1.764 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 50 6.820 1.855 -0.042 1.769 1.753 1.765 -0.105 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.835 1.854 -0.043 1.776 1.763 1.771 -0.108 -0.104 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.818 1.854 -0.041 1.768 1.754 1.762 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.831 1.854 -0.043 1.772 1.759 1.771 -0.107 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 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 6.820 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 56 6.823 1.856 -0.043 1.766 1.760 1.765 -0.105 -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 1.765 -0.104 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 58 6.831 1.856 -0.044 1.769 1.763 1.771 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 59 6.826 1.856 -0.043 1.766 1.763 1.767 -0.105 -0.108 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.832 1.855 -0.043 1.769 1.764 1.771 -0.107 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.818 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.760 -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 11.168 0.373 0.225 1.969 1.980 1.970 1.982 1.962 0.008 0.007 0.009 0.006 0.008 0.232 0.231 0.205 14 11.121 0.299 0.261 1.953 1.974 1.959 1.973 1.950 0.011 0.009 0.011 0.010 0.011 0.232 0.236 0.233 15 11.156 0.356 0.223 1.970 1.978 1.970 1.980 1.961 0.009 0.007 0.009 0.007 0.009 0.231 0.231 0.215 16 11.133 0.310 0.258 1.953 1.976 1.964 1.975 1.952 0.010 0.008 0.011 0.009 0.011 0.229 0.234 0.235 17 11.143 0.294 0.291 1.978 1.971 1.969 1.981 1.966 0.006 0.008 0.008 0.006 0.004 0.224 0.231 0.207 18 11.155 0.349 0.231 1.957 1.981 1.968 1.977 1.970 0.008 0.007 0.009 0.008 0.009 0.206 0.231 0.243 19 11.132 0.310 0.254 1.949 1.974 1.963 1.974 1.960 0.010 0.009 0.011 0.009 0.010 0.234 0.235 0.231 20 11.144 0.298 0.289 1.969 1.978 1.969 1.974 1.975 0.005 0.007 0.008 0.007 0.006 0.213 0.230 0.217 21 11.134 0.312 0.253 1.950 1.974 1.963 1.974 1.960 0.010 0.009 0.011 0.009 0.010 0.234 0.235 0.231 22 11.183 0.322 0.303 1.971 1.975 1.967 1.967 1.977 0.004 0.008 0.009 0.008 0.006 0.209 0.232 0.225 23 11.127 0.313 0.252 1.954 1.973 1.960 1.974 1.955 0.011 0.009 0.011 0.009 0.011 0.232 0.233 0.230 24 11.147 0.312 0.254 1.966 1.975 1.967 1.976 1.951 0.009 0.008 0.010 0.007 0.009 0.233 0.236 0.235 37 11.187 0.369 0.219 1.976 1.979 1.974 1.979 1.972 0.006 0.005 0.007 0.005 0.006 0.231 0.225 0.234 38 11.172 0.346 0.231 1.973 1.979 1.971 1.979 1.973 0.006 0.005 0.007 0.005 0.007 0.232 0.225 0.232 39 11.159 0.317 0.246 1.976 1.979 1.972 1.979 1.973 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.233 40 11.184 0.366 0.220 1.973 1.979 1.973 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.234 0.225 0.230 41 11.172 0.331 0.239 1.976 1.979 1.972 1.979 1.975 0.005 0.005 0.006 0.005 0.006 0.230 0.230 0.235 42 11.182 0.360 0.224 1.973 1.979 1.972 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.234 0.225 0.230 43 11.179 0.358 0.225 1.974 1.979 1.972 1.978 1.975 0.006 0.005 0.007 0.006 0.006 0.229 0.224 0.235 44 11.176 0.343 0.234 1.976 1.979 1.973 1.979 1.973 0.006 0.005 0.007 0.005 0.006 0.233 0.226 0.231 45 11.172 0.339 0.236 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.227 0.226 0.236 46 11.161 0.312 0.249 1.975 1.978 1.972 1.978 1.975 0.005 0.005 0.006 0.005 0.005 0.233 0.230 0.231 47 11.179 0.354 0.227 1.974 1.979 1.972 1.978 1.975 0.006 0.005 0.007 0.006 0.006 0.230 0.224 0.235 48 11.174 0.318 0.251 1.974 1.979 1.971 1.979 1.974 0.006 0.005 0.006 0.005 0.006 0.234 0.234 0.232 61 11.167 0.325 0.240 1.976 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.232 62 11.169 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 0.230 0.233 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 0.228 0.232 64 11.168 0.320 0.244 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.230 0.233 65 11.167 0.325 0.240 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.232 66 11.156 0.314 0.245 1.976 1.980 1.974 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.229 0.225 0.232 67 11.170 0.335 0.235 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.228 0.229 68 11.176 0.342 0.232 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.230 0.231 69 11.175 0.341 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.230 0.229 70 11.173 0.341 0.232 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.229 0.231 71 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 0.231 0.229 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 0.232 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 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.058 0.481 0.037 0.203 0.237 0.212 0.117 0.077 0.110 0.144 0.114 0.077 0.105 0.144 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1309 MB siesta: ============================== Begin CG move = 23 ============================== outcoor: Atomic coordinates (fractional): 0.45152541 0.43406354 0.38300262 1 1 O 0.48471940 0.91769092 0.37444097 1 2 O 0.98617037 0.17010067 0.37506297 1 3 O 0.98389248 0.67071265 0.37772972 1 4 O 0.64857631 0.17109105 0.37455766 1 5 O 0.65263686 0.67239120 0.37579483 1 6 O 0.81528742 0.42326915 0.37520106 1 7 O 0.81655132 0.92247426 0.37401786 1 8 O 0.15867893 0.42683088 0.38197159 1 9 O 0.15077999 0.91737650 0.37459626 1 10 O 0.31762256 0.16512063 0.37592944 1 11 O 0.31441715 0.65582238 0.38381764 1 12 O 0.65095070 0.33766453 0.36697540 2 13 Zn 0.65140767 0.83723590 0.36506629 2 14 Zn 0.98226423 0.33744624 0.36692424 2 15 Zn 0.98301119 0.83701793 0.36621463 2 16 Zn 0.31815097 0.32287707 0.36280055 2 17 Zn 0.31777762 0.83459861 0.36719600 2 18 Zn 0.48426813 0.08473835 0.36490236 2 19 Zn 0.49495705 0.58984606 0.36318771 2 20 Zn 0.15104110 0.08455873 0.36483485 2 21 Zn 0.12758808 0.60508270 0.35841042 2 22 Zn 0.81780168 0.08903967 0.36463248 2 23 Zn 0.81792867 0.58940428 0.36547449 2 24 Zn 0.64814148 0.33110169 0.32359193 1 25 O 0.65081220 0.82850546 0.32193012 1 26 O 0.98642829 0.33078570 0.32356906 1 27 O 0.98500580 0.82797925 0.32261955 1 28 O 0.31787329 0.33062633 0.32197081 1 29 O 0.31735603 0.82398888 0.32418730 1 30 O 0.48411878 0.08072074 0.32158100 1 31 O 0.48323765 0.57985476 0.32236610 1 32 O 0.15139532 0.08069496 0.32157913 1 33 O 0.15317660 0.58087476 0.31863794 1 34 O 0.81762250 0.08146974 0.32159581 1 35 O 0.81724614 0.58018438 0.32200680 1 36 O 0.81744017 0.41162723 0.30967882 2 37 Zn 0.81832209 0.91278317 0.30945742 2 38 Zn 0.15011747 0.40967693 0.30803831 2 39 Zn 0.15227650 0.91181509 0.30965778 2 40 Zn 0.48520580 0.41254796 0.30854822 2 41 Zn 0.48249490 0.91200783 0.30966237 2 42 Zn 0.65083295 0.16374539 0.30825001 2 43 Zn 0.65121709 0.66278060 0.30792614 2 44 Zn 0.31785357 0.16207840 0.30773228 2 45 Zn 0.32188954 0.66411017 0.30712921 2 46 Zn 0.98445312 0.16358184 0.30837115 2 47 Zn 0.97795046 0.66465563 0.30732194 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 0.30226446 0.50647262 0.39354660 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 -6.9644 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 -117980.7106 -117980.6868 -117980.7678 0.0265 -5.0573 Dipole moment in unit cell = -0.0000 0.0000 -11.8341 D Electric field for dipole correction = 0.000000 -0.000000 0.003271 Ry/Bohr/e siesta: 2 -117981.6257 -117980.5395 -117980.6233 0.2930 -4.3251 Dipole moment in unit cell = -0.0000 0.0000 -7.3145 D Electric field for dipole correction = 0.000000 -0.000000 0.002022 Ry/Bohr/e siesta: 3 -117980.7096 -117980.6840 -117980.7619 0.0227 -5.0248 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 -117980.7082 -117980.6851 -117980.7642 0.0234 -5.0347 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: 5 -117980.7078 -117980.6852 -117980.7650 0.0222 -5.0342 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: 6 -117980.7055 -117980.6882 -117980.7678 0.0176 -5.0465 Dipole moment in unit cell = -0.0000 0.0000 -7.2259 D Electric field for dipole correction = 0.000000 -0.000000 0.001997 Ry/Bohr/e siesta: 7 -117980.7040 -117980.6912 -117980.7714 0.0126 -5.0536 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: 8 -117980.7032 -117980.6930 -117980.7735 0.0095 -5.0572 Dipole moment in unit cell = -0.0000 0.0000 -7.2716 D Electric field for dipole correction = 0.000000 -0.000000 0.002010 Ry/Bohr/e siesta: 9 -117980.7029 -117980.6960 -117980.7768 0.0047 -5.0614 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: 10 -117980.7028 -117980.6967 -117980.7777 0.0040 -5.0612 Dipole moment in unit cell = -0.0000 0.0000 -7.2738 D Electric field for dipole correction = 0.000000 -0.000000 0.002010 Ry/Bohr/e siesta: 11 -117980.7031 -117980.6995 -117980.7806 0.0041 -5.0583 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: 12 -117980.7031 -117980.6996 -117980.7802 0.0030 -5.0575 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: 13 -117980.7032 -117980.7015 -117980.7820 0.0018 -5.0565 Dipole moment in unit cell = -0.0000 0.0000 -7.2602 D Electric field for dipole correction = 0.000000 -0.000000 0.002007 Ry/Bohr/e siesta: 14 -117980.7033 -117980.7017 -117980.7823 0.0013 -5.0559 Dipole moment in unit cell = -0.0000 0.0000 -7.2453 D Electric field for dipole correction = 0.000000 -0.000000 0.002003 Ry/Bohr/e siesta: 15 -117980.7033 -117980.7024 -117980.7829 0.0014 -5.0564 Dipole moment in unit cell = -0.0000 0.0000 -7.2378 D Electric field for dipole correction = 0.000000 -0.000000 0.002001 Ry/Bohr/e siesta: 16 -117980.7033 -117980.7026 -117980.7832 0.0018 -5.0564 Dipole moment in unit cell = -0.0000 0.0000 -7.2375 D Electric field for dipole correction = 0.000000 -0.000000 0.002000 Ry/Bohr/e siesta: 17 -117980.7032 -117980.7027 -117980.7833 0.0008 -5.0562 Dipole moment in unit cell = -0.0000 0.0000 -7.2406 D Electric field for dipole correction = 0.000000 -0.000000 0.002001 Ry/Bohr/e siesta: 18 -117980.7032 -117980.7027 -117980.7833 0.0005 -5.0557 Dipole moment in unit cell = -0.0000 0.0000 -7.2404 D Electric field for dipole correction = 0.000000 -0.000000 0.002001 Ry/Bohr/e siesta: 19 -117980.7032 -117980.7028 -117980.7834 0.0005 -5.0556 Dipole moment in unit cell = -0.0000 0.0000 -7.2443 D Electric field for dipole correction = 0.000000 -0.000000 0.002002 Ry/Bohr/e siesta: 20 -117980.7032 -117980.7029 -117980.7835 0.0005 -5.0555 Dipole moment in unit cell = -0.0000 0.0000 -7.2443 D Electric field for dipole correction = 0.000000 -0.000000 0.002002 Ry/Bohr/e siesta: 21 -117980.7031 -117980.7029 -117980.7835 0.0005 -5.0555 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: 22 -117980.7032 -117980.7029 -117980.7836 0.0004 -5.0556 Dipole moment in unit cell = -0.0000 0.0000 -7.2429 D Electric field for dipole correction = 0.000000 -0.000000 0.002002 Ry/Bohr/e siesta: E_KS(eV) = -117980.7030 siesta: Atomic forces (eV/Ang): 1 0.741418 -0.499217 -0.024166 2 -0.097473 0.018649 0.061977 3 -0.021429 0.028382 -0.009675 4 -0.605566 0.347997 0.380340 5 -0.022348 0.000537 0.056655 6 -0.074680 -0.100543 0.149633 7 0.026611 -0.079807 0.182568 8 0.036774 -0.018473 0.007756 9 0.305210 0.409533 -0.266230 10 0.079237 0.076978 0.053205 11 -0.013499 -0.202863 0.171742 12 -0.240978 -0.225211 -0.484699 13 0.007967 -0.010607 0.126776 14 0.124064 0.040306 0.162985 15 0.154900 0.114806 0.281062 16 -0.149970 0.065465 0.003290 17 -0.303764 -0.726818 -0.228932 18 -0.003514 -0.099462 0.307708 19 0.049737 -0.000268 0.244893 20 0.503464 0.489567 -0.129103 21 -0.089170 0.021253 0.277551 22 0.873840 -0.310218 -0.096985 23 -0.033855 -0.022378 0.250365 24 0.022820 -0.043140 0.213833 25 -0.061473 0.022416 0.173114 26 -0.037582 -0.009974 0.026422 27 0.033862 0.047839 0.140082 28 0.016515 -0.013361 0.048503 29 0.005791 0.014344 0.003825 30 0.015089 0.053286 -0.001567 31 -0.030580 0.011247 0.039345 32 0.048448 -0.096937 -0.060416 33 0.037324 0.008409 0.049331 34 -0.245033 -0.054318 0.545952 35 -0.012313 0.010739 0.025433 36 -0.030634 0.005986 0.077463 37 0.026988 0.029278 0.011552 38 -0.017703 -0.000720 -0.018776 39 -0.036344 0.150733 0.106738 40 -0.049916 0.023569 -0.020835 41 0.001299 -0.059273 0.033578 42 0.059990 0.035983 -0.048155 43 -0.022163 0.013008 0.147272 44 0.089674 0.022951 0.007999 45 -0.009194 -0.003897 0.007929 46 -0.041394 0.064814 0.021281 47 0.027389 0.017390 0.177726 48 -0.023922 -0.006613 0.000693 49 -0.004945 -0.034903 0.344805 50 0.014479 -0.039899 0.158673 51 0.027473 -0.029175 -0.281751 52 0.064720 -0.064776 0.300275 53 -0.024612 0.047127 0.008901 54 -0.076993 -0.070250 0.288872 55 -0.015425 0.084555 0.284673 56 -0.052257 -0.056380 0.239296 57 0.011950 0.075325 0.212786 58 -0.021056 -0.004906 -0.144590 59 -0.001586 0.088432 0.117966 60 0.074064 0.006178 -0.074995 61 -0.010142 -0.013390 0.067710 62 -0.018764 -0.031502 -0.011372 63 0.033416 -0.020466 0.048276 64 0.045750 0.023760 -0.099574 65 -0.014848 -0.024738 0.054770 66 -0.023941 0.021756 0.031948 67 -0.004390 -0.074290 -0.171484 68 -0.002858 0.073514 -0.145428 69 -0.059591 -0.067248 -0.136056 70 -0.008641 0.053806 -0.081637 71 0.066893 -0.063184 -0.132822 72 0.014838 0.053316 -0.054071 73 0.000443 0.007308 -0.036930 74 -0.000798 0.009910 -0.009466 75 -0.001143 0.007962 -0.024225 76 -0.002667 0.004185 0.007641 77 0.005269 0.007366 -0.030570 78 0.008070 0.006496 0.009658 79 0.002940 0.012533 0.035626 80 -0.000652 -0.017748 0.016146 81 0.007067 0.012357 0.012237 82 0.004478 -0.012499 0.012405 83 -0.007464 0.011143 0.022237 84 -0.002065 -0.014350 0.022458 85 -0.001742 0.029952 0.088607 86 -0.005410 0.044221 0.075246 87 -0.003205 0.031644 0.089304 88 -0.000821 0.045582 0.073540 89 0.002871 0.027432 0.094386 90 0.003171 0.041286 0.082622 91 -0.005197 -0.024302 -0.111439 92 -0.002148 -0.013373 -0.109383 93 0.001205 -0.022249 -0.108574 94 0.001734 -0.014056 -0.107999 95 0.003075 -0.023442 -0.120507 96 -0.000150 -0.009569 -0.106978 97 0.000352 0.024613 0.157477 98 0.000565 0.018774 0.162043 99 0.000573 0.024217 0.155798 100 0.001678 0.019494 0.161107 101 -0.000382 0.023123 0.156183 102 -0.000673 0.019337 0.160737 103 0.002097 -0.016675 0.018250 104 0.002048 -0.020299 0.016294 105 -0.002262 -0.016128 0.017962 106 -0.001350 -0.019001 0.014890 107 0.000525 -0.014463 0.019973 108 0.000453 -0.018305 0.017930 109 0.000735 -0.170586 -0.169113 110 0.001149 -0.168130 -0.172689 111 -0.000990 -0.169796 -0.169059 112 -0.000682 -0.167322 -0.172845 113 -0.000813 -0.168786 -0.169747 114 -0.001348 -0.168557 -0.172094 115 -0.001483 0.066961 -0.203393 116 -0.001711 0.072232 -0.203284 117 0.000414 0.067041 -0.202443 118 -0.000134 0.070022 -0.204195 119 0.000780 0.064580 -0.205163 120 -0.000020 0.071680 -0.203175 121 -0.000361 0.067643 -0.341980 122 -0.000496 0.065786 -0.338929 123 -0.000009 0.068691 -0.336770 124 0.000377 0.066725 -0.335776 125 0.000249 0.067222 -0.349837 126 0.000287 0.064308 -0.350202 127 -0.000042 -0.029917 -0.205340 128 -0.000042 -0.030599 -0.207587 129 0.000019 -0.030744 -0.210279 130 0.000006 -0.031063 -0.209763 131 0.000038 -0.028752 -0.197034 132 -0.000022 -0.029014 -0.195989 133 -0.749447 0.379505 0.410923 ---------------------------------------- Tot 0.284389 -0.334364 -0.168874 ---------------------------------------- Max 0.873840 Res 0.151090 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.873840 constrained Stress-tensor-Voigt (kbar): -21.16 -20.68 -11.79 0.00 -0.42 0.33 (Free)E + p*V (eV/cell) -117921.6271 Target enthalpy (eV/cell) -117980.7836 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 6.781 1.833 -0.030 1.744 1.739 1.760 -0.099 -0.086 -0.111 0.007 0.005 0.005 0.007 0.008 2 6.753 1.845 -0.027 1.666 1.902 1.628 -0.080 -0.138 -0.073 0.007 0.006 0.004 0.006 0.007 3 6.740 1.848 -0.026 1.644 1.892 1.642 -0.075 -0.137 -0.077 0.006 0.006 0.004 0.006 0.006 4 6.761 1.865 -0.035 1.653 1.860 1.667 -0.079 -0.131 -0.073 0.007 0.007 0.006 0.007 0.006 5 6.746 1.846 -0.027 1.640 1.903 1.645 -0.073 -0.138 -0.078 0.006 0.006 0.004 0.006 0.007 6 6.761 1.849 -0.029 1.639 1.889 1.671 -0.077 -0.136 -0.076 0.007 0.006 0.004 0.006 0.006 7 6.764 1.843 -0.028 1.643 1.919 1.654 -0.078 -0.142 -0.076 0.007 0.006 0.004 0.006 0.006 8 6.738 1.847 -0.025 1.636 1.893 1.645 -0.076 -0.135 -0.075 0.007 0.006 0.004 0.006 0.007 9 6.731 1.808 -0.013 1.722 1.722 1.724 -0.085 -0.080 -0.095 0.006 0.004 0.003 0.006 0.007 10 6.753 1.844 -0.026 1.666 1.903 1.629 -0.080 -0.138 -0.073 0.007 0.006 0.004 0.006 0.007 11 6.759 1.853 -0.030 1.667 1.895 1.633 -0.073 -0.137 -0.079 0.006 0.006 0.005 0.007 0.007 12 6.732 1.811 -0.013 1.720 1.715 1.733 -0.097 -0.080 -0.086 0.008 0.007 0.004 0.004 0.006 25 6.797 1.858 -0.041 1.763 1.740 1.750 -0.103 -0.105 -0.099 0.006 0.007 0.006 0.007 0.006 26 6.803 1.859 -0.042 1.757 1.757 1.748 -0.101 -0.109 -0.100 0.007 0.008 0.006 0.008 0.007 27 6.801 1.858 -0.041 1.762 1.747 1.748 -0.103 -0.106 -0.098 0.006 0.008 0.006 0.007 0.006 28 6.802 1.859 -0.041 1.750 1.763 1.748 -0.100 -0.110 -0.100 0.006 0.008 0.006 0.008 0.007 29 6.827 1.858 -0.045 1.784 1.746 1.766 -0.109 -0.103 -0.105 0.007 0.008 0.006 0.008 0.007 30 6.797 1.858 -0.040 1.756 1.739 1.759 -0.101 -0.105 -0.102 0.006 0.007 0.006 0.008 0.007 31 6.807 1.859 -0.042 1.756 1.763 1.749 -0.101 -0.110 -0.100 0.007 0.008 0.006 0.008 0.007 32 6.823 1.858 -0.045 1.774 1.739 1.777 -0.107 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 33 6.807 1.859 -0.042 1.756 1.762 1.749 -0.102 -0.110 -0.100 0.007 0.008 0.006 0.008 0.007 34 6.824 1.863 -0.047 1.781 1.733 1.776 -0.108 -0.100 -0.109 0.007 0.008 0.006 0.008 0.007 35 6.808 1.860 -0.043 1.758 1.755 1.755 -0.102 -0.110 -0.101 0.007 0.008 0.006 0.008 0.007 36 6.807 1.859 -0.042 1.749 1.769 1.748 -0.101 -0.110 -0.099 0.007 0.008 0.006 0.008 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 6.820 1.855 -0.042 1.769 1.753 1.765 -0.105 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.836 1.854 -0.044 1.776 1.762 1.772 -0.108 -0.104 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.818 1.854 -0.041 1.768 1.754 1.762 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.831 1.854 -0.043 1.772 1.759 1.771 -0.107 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 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 6.821 1.856 -0.042 1.763 1.759 1.765 -0.103 -0.108 -0.104 0.007 0.008 0.006 0.008 0.007 56 6.824 1.856 -0.043 1.766 1.760 1.765 -0.105 -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 6.831 1.855 -0.044 1.769 1.763 1.771 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 59 6.826 1.855 -0.043 1.766 1.763 1.767 -0.105 -0.108 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.832 1.855 -0.044 1.770 1.763 1.772 -0.107 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.768 -0.108 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.818 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 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 1.769 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.766 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -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 11.167 0.372 0.226 1.969 1.980 1.970 1.982 1.962 0.008 0.007 0.009 0.006 0.008 0.232 0.231 0.205 14 11.121 0.300 0.261 1.953 1.974 1.959 1.973 1.950 0.011 0.009 0.011 0.010 0.011 0.232 0.236 0.233 15 11.155 0.354 0.224 1.969 1.978 1.970 1.980 1.961 0.009 0.007 0.009 0.007 0.009 0.232 0.232 0.215 16 11.134 0.310 0.258 1.953 1.976 1.964 1.975 1.952 0.010 0.008 0.011 0.009 0.011 0.230 0.234 0.235 17 11.143 0.292 0.292 1.978 1.971 1.969 1.981 1.966 0.006 0.007 0.008 0.006 0.004 0.223 0.232 0.207 18 11.152 0.344 0.233 1.956 1.981 1.968 1.977 1.969 0.008 0.007 0.010 0.009 0.009 0.207 0.232 0.243 19 11.133 0.311 0.253 1.949 1.974 1.963 1.974 1.960 0.010 0.009 0.011 0.009 0.010 0.234 0.235 0.231 20 11.143 0.295 0.290 1.969 1.978 1.969 1.974 1.975 0.005 0.007 0.008 0.007 0.006 0.213 0.230 0.218 21 11.135 0.314 0.252 1.950 1.974 1.963 1.974 1.960 0.010 0.009 0.011 0.009 0.010 0.234 0.234 0.231 22 11.180 0.319 0.306 1.972 1.975 1.966 1.966 1.977 0.005 0.008 0.009 0.008 0.006 0.209 0.230 0.226 23 11.127 0.312 0.252 1.954 1.973 1.960 1.974 1.954 0.011 0.009 0.011 0.009 0.011 0.232 0.233 0.230 24 11.149 0.315 0.253 1.966 1.975 1.967 1.976 1.951 0.009 0.008 0.010 0.007 0.009 0.233 0.235 0.235 37 11.187 0.368 0.219 1.976 1.979 1.974 1.979 1.972 0.006 0.005 0.007 0.005 0.006 0.231 0.225 0.234 38 11.171 0.345 0.231 1.973 1.979 1.971 1.979 1.973 0.006 0.005 0.007 0.005 0.007 0.232 0.225 0.232 39 11.160 0.319 0.245 1.976 1.979 1.972 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.229 0.233 40 11.184 0.366 0.221 1.973 1.979 1.973 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.234 0.225 0.230 41 11.172 0.331 0.239 1.975 1.979 1.972 1.979 1.975 0.005 0.005 0.006 0.005 0.006 0.230 0.230 0.235 42 11.182 0.360 0.224 1.973 1.979 1.972 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.234 0.225 0.230 43 11.179 0.357 0.225 1.974 1.979 1.972 1.978 1.975 0.006 0.005 0.007 0.006 0.006 0.229 0.224 0.235 44 11.176 0.343 0.234 1.975 1.979 1.973 1.979 1.973 0.006 0.005 0.007 0.005 0.006 0.233 0.226 0.231 45 11.172 0.338 0.236 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.228 0.226 0.236 46 11.161 0.313 0.249 1.975 1.978 1.972 1.978 1.975 0.005 0.005 0.006 0.005 0.005 0.233 0.229 0.231 47 11.178 0.353 0.227 1.974 1.979 1.972 1.978 1.975 0.006 0.005 0.007 0.006 0.006 0.230 0.224 0.235 48 11.173 0.316 0.252 1.974 1.979 1.971 1.979 1.974 0.006 0.005 0.006 0.005 0.006 0.234 0.234 0.231 61 11.167 0.325 0.240 1.976 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.232 62 11.169 0.323 0.242 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.230 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 0.228 0.232 64 11.168 0.320 0.244 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.230 0.233 65 11.167 0.325 0.240 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.232 66 11.157 0.314 0.245 1.976 1.980 1.974 1.980 1.976 0.005 0.005 0.006 0.005 0.005 0.229 0.225 0.232 67 11.170 0.335 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 11.176 0.342 0.232 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.230 0.231 69 11.175 0.341 0.232 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.230 0.229 70 11.173 0.341 0.232 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.229 0.231 71 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 0.231 0.229 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 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 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 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.074 0.502 0.036 0.205 0.237 0.214 0.119 0.075 0.110 0.143 0.112 0.077 0.102 0.143 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 7. Mean atomic displacement = 0.0327 * Maximum dynamic memory allocated = 1314 MB siesta: ============================== Begin CG move = 24 ============================== outcoor: Atomic coordinates (fractional): 0.45512435 0.43125833 0.38341468 1 1 O 0.48488536 0.91844005 0.37459298 1 2 O 0.98623727 0.17027864 0.37505604 1 3 O 0.97845774 0.67325512 0.37842272 1 4 O 0.64807963 0.17100815 0.37467857 1 5 O 0.65319781 0.67206873 0.37614375 1 6 O 0.81507894 0.42341360 0.37556650 1 7 O 0.81674625 0.92234274 0.37405783 1 8 O 0.16212379 0.43011192 0.38158613 1 9 O 0.15049506 0.91857456 0.37472729 1 10 O 0.31743896 0.16272673 0.37631299 1 11 O 0.31246380 0.65271248 0.38310038 1 12 O 0.65085725 0.33745227 0.36725900 2 13 Zn 0.65241024 0.83746314 0.36542417 2 14 Zn 0.98422201 0.33818866 0.36749507 2 15 Zn 0.98184914 0.83725117 0.36631898 2 16 Zn 0.31486845 0.31779708 0.36229975 2 17 Zn 0.31774509 0.83299974 0.36780316 2 18 Zn 0.48468104 0.08453241 0.36539131 2 19 Zn 0.49819829 0.59365604 0.36294953 2 20 Zn 0.15020944 0.08461920 0.36538508 2 21 Zn 0.13452812 0.60317223 0.35894875 2 22 Zn 0.81757784 0.08878757 0.36508915 2 23 Zn 0.81829733 0.58902510 0.36601608 2 24 Zn 0.64751168 0.33130684 0.32397797 1 25 O 0.65051513 0.82838811 0.32197946 1 26 O 0.98686183 0.33125923 0.32384995 1 27 O 0.98516119 0.82780636 0.32274262 1 28 O 0.31782549 0.33094647 0.32205458 1 29 O 0.31747525 0.82429906 0.32419020 1 30 O 0.48386631 0.08078140 0.32167609 1 31 O 0.48351375 0.57892956 0.32225305 1 32 O 0.15173098 0.08067551 0.32168265 1 33 O 0.15192672 0.57967887 0.31902558 1 34 O 0.81747640 0.08159020 0.32165274 1 35 O 0.81704118 0.58013882 0.32217343 1 36 O 0.81764791 0.41193029 0.30972287 2 37 Zn 0.81806272 0.91280006 0.30942685 2 38 Zn 0.14989084 0.41100301 0.30833251 2 39 Zn 0.15195708 0.91204572 0.30964542 2 40 Zn 0.48520736 0.41225888 0.30863910 2 41 Zn 0.48295874 0.91221749 0.30959052 2 42 Zn 0.65065142 0.16385496 0.30853733 2 43 Zn 0.65184114 0.66315899 0.30795394 2 44 Zn 0.31776722 0.16198906 0.30776882 2 45 Zn 0.32159721 0.66454737 0.30728298 2 46 Zn 0.98471996 0.16367080 0.30871171 2 47 Zn 0.97742757 0.66477936 0.30729299 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 0.29836629 0.50950727 0.39355398 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 New_DM. Step: 25 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = -0.0000 0.0000 -6.3331 D Electric field for dipole correction = 0.000000 -0.000000 0.001750 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117980.8528 -117980.4293 -117980.5100 0.1092 -5.0606 Dipole moment in unit cell = -0.0000 0.0000 -34.7568 D Electric field for dipole correction = 0.000000 -0.000000 0.009607 Ry/Bohr/e siesta: 2 -118125.0379 -117976.7376 -117976.8251 2.8767 -2.4847 Dipole moment in unit cell = -0.0000 0.0000 -6.6377 D Electric field for dipole correction = 0.000000 -0.000000 0.001835 Ry/Bohr/e siesta: 3 -117980.8033 -117980.4199 -117980.4955 0.1067 -5.0440 Dipole moment in unit cell = -0.0000 0.0000 -6.7903 D Electric field for dipole correction = 0.000000 -0.000000 0.001877 Ry/Bohr/e siesta: 4 -117980.7895 -117980.4158 -117980.4991 0.1039 -5.0335 Dipole moment in unit cell = -0.0000 0.0000 -6.9789 D Electric field for dipole correction = 0.000000 -0.000000 0.001929 Ry/Bohr/e siesta: 5 -117980.7762 -117980.4128 -117980.4919 0.0959 -5.0181 Dipole moment in unit cell = -0.0000 0.0000 -7.0045 D Electric field for dipole correction = 0.000000 -0.000000 0.001936 Ry/Bohr/e siesta: 6 -117980.7610 -117980.4227 -117980.4979 0.0819 -5.0199 Dipole moment in unit cell = -0.0000 0.0000 -6.8785 D Electric field for dipole correction = 0.000000 -0.000000 0.001901 Ry/Bohr/e siesta: 7 -117980.7510 -117980.4401 -117980.5175 0.0696 -5.0391 Dipole moment in unit cell = -0.0000 0.0000 -6.8852 D Electric field for dipole correction = 0.000000 -0.000000 0.001903 Ry/Bohr/e siesta: 8 -117980.7454 -117980.4640 -117980.5452 0.0449 -5.0517 Dipole moment in unit cell = -0.0000 0.0000 -7.1479 D Electric field for dipole correction = 0.000000 -0.000000 0.001976 Ry/Bohr/e siesta: 9 -117980.7542 -117980.4816 -117980.5644 0.0288 -5.0431 Dipole moment in unit cell = -0.0000 0.0000 -7.1597 D Electric field for dipole correction = 0.000000 -0.000000 0.001979 Ry/Bohr/e siesta: 10 -117980.7514 -117980.4869 -117980.5662 0.0140 -5.0429 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: 11 -117980.7470 -117980.5084 -117980.5870 0.0212 -5.0544 Dipole moment in unit cell = -0.0000 0.0000 -7.0752 D Electric field for dipole correction = 0.000000 -0.000000 0.001956 Ry/Bohr/e siesta: 12 -117980.7462 -117980.5093 -117980.5889 0.0156 -5.0543 Dipole moment in unit cell = -0.0000 0.0000 -7.1095 D Electric field for dipole correction = 0.000000 -0.000000 0.001965 Ry/Bohr/e siesta: 13 -117980.7390 -117980.5387 -117980.6184 0.0102 -5.0477 Dipole moment in unit cell = -0.0000 0.0000 -7.1123 D Electric field for dipole correction = 0.000000 -0.000000 0.001966 Ry/Bohr/e siesta: 14 -117980.7387 -117980.5443 -117980.6233 0.0096 -5.0472 Dipole moment in unit cell = -0.0000 0.0000 -7.0794 D Electric field for dipole correction = 0.000000 -0.000000 0.001957 Ry/Bohr/e siesta: 15 -117980.7371 -117980.5834 -117980.6622 0.0094 -5.0444 Dipole moment in unit cell = -0.0000 0.0000 -7.0723 D Electric field for dipole correction = 0.000000 -0.000000 0.001955 Ry/Bohr/e siesta: 16 -117980.7367 -117980.5863 -117980.6654 0.0078 -5.0449 Dipole moment in unit cell = -0.0000 0.0000 -7.0806 D Electric field for dipole correction = 0.000000 -0.000000 0.001957 Ry/Bohr/e siesta: 17 -117980.7361 -117980.6115 -117980.6908 0.0069 -5.0408 Dipole moment in unit cell = -0.0000 0.0000 -7.0727 D Electric field for dipole correction = 0.000000 -0.000000 0.001955 Ry/Bohr/e siesta: 18 -117980.7358 -117980.6190 -117980.6984 0.0070 -5.0402 Dipole moment in unit cell = -0.0000 0.0000 -7.0712 D Electric field for dipole correction = 0.000000 -0.000000 0.001954 Ry/Bohr/e siesta: 19 -117980.7354 -117980.6548 -117980.7344 0.0039 -5.0364 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: 20 -117980.7354 -117980.6635 -117980.7428 0.0030 -5.0365 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: 21 -117980.7353 -117980.6732 -117980.7527 0.0024 -5.0370 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: 22 -117980.7355 -117980.6845 -117980.7639 0.0018 -5.0362 Dipole moment in unit cell = -0.0000 0.0000 -7.0718 D Electric field for dipole correction = 0.000000 -0.000000 0.001955 Ry/Bohr/e siesta: 23 -117980.7355 -117980.6914 -117980.7706 0.0014 -5.0366 Dipole moment in unit cell = -0.0000 0.0000 -7.0710 D Electric field for dipole correction = 0.000000 -0.000000 0.001954 Ry/Bohr/e siesta: 24 -117980.7355 -117980.6928 -117980.7720 0.0013 -5.0368 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: 25 -117980.7354 -117980.7085 -117980.7877 0.0008 -5.0382 Dipole moment in unit cell = -0.0000 0.0000 -7.0721 D Electric field for dipole correction = 0.000000 -0.000000 0.001955 Ry/Bohr/e siesta: 26 -117980.7354 -117980.7095 -117980.7888 0.0008 -5.0382 Dipole moment in unit cell = -0.0000 0.0000 -7.0768 D Electric field for dipole correction = 0.000000 -0.000000 0.001956 Ry/Bohr/e siesta: 27 -117980.7355 -117980.7204 -117980.7996 0.0005 -5.0377 Dipole moment in unit cell = -0.0000 0.0000 -7.0771 D Electric field for dipole correction = 0.000000 -0.000000 0.001956 Ry/Bohr/e siesta: 28 -117980.7354 -117980.7229 -117980.8020 0.0005 -5.0376 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: 29 -117980.7354 -117980.7241 -117980.8032 0.0005 -5.0377 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: E_KS(eV) = -117980.7240 siesta: Atomic forces (eV/Ang): 1 -0.642996 0.368327 -0.100707 2 -0.157543 -0.320814 0.078034 3 -0.096462 0.153048 0.055834 4 0.914009 -0.342595 -0.333366 5 0.118117 -0.042615 0.091453 6 0.116661 0.264153 0.290626 7 0.211067 -0.220751 0.198863 8 -0.025327 0.123688 0.093204 9 -0.857021 -0.284495 -0.528784 10 0.110103 -0.318081 0.063899 11 -0.037529 -0.178948 0.280330 12 -0.115244 1.216608 -0.666023 13 -0.149740 0.191111 0.163658 14 -0.101422 -0.030476 0.051012 15 -0.213126 0.058327 0.119705 16 0.195732 0.065056 -0.050585 17 0.340590 0.383867 0.189288 18 -0.030321 0.071237 0.006402 19 0.002589 -0.007390 0.027843 20 -0.175094 -0.188040 0.043618 21 0.001371 -0.031460 0.045695 22 -1.053833 0.507707 0.283914 23 -0.019278 0.072159 0.166641 24 -0.092131 -0.114718 -0.114252 25 0.055761 0.015048 0.036155 26 0.004423 0.009920 0.089885 27 -0.001996 0.026355 0.158287 28 -0.021670 0.019090 0.021625 29 -0.067512 -0.042826 -0.193479 30 0.001357 0.029801 0.136601 31 -0.028278 0.018583 0.088353 32 -0.019394 0.112462 -0.035301 33 0.018121 0.025791 0.109083 34 -0.100250 0.350028 0.507881 35 0.011319 -0.027548 0.096904 36 -0.019829 0.014619 0.107346 37 -0.034392 -0.075809 0.061351 38 0.021368 0.002685 0.035493 39 -0.029636 -0.120824 -0.008375 40 0.000573 -0.021575 0.029766 41 0.039699 -0.048891 0.019544 42 -0.008572 0.018663 0.035509 43 -0.004732 0.027825 0.151409 44 0.005365 -0.061336 -0.016241 45 0.002997 -0.003213 -0.044720 46 -0.107413 -0.029442 -0.065537 47 -0.003060 0.045627 0.143983 48 -0.019390 -0.043283 0.119334 49 -0.007485 -0.029292 0.375889 50 0.017109 -0.053825 0.155250 51 0.028581 -0.023012 -0.161816 52 0.060799 -0.070632 0.295249 53 -0.023564 0.036632 0.045668 54 -0.075059 -0.069622 0.262030 55 -0.021183 0.085452 0.354346 56 -0.042389 -0.053155 0.237480 57 0.014034 0.071755 0.295133 58 -0.017187 -0.005290 -0.131616 59 0.002371 0.085423 0.132253 60 0.058302 -0.001427 0.000087 61 -0.004735 0.011347 0.095783 62 -0.029876 -0.036097 -0.014996 63 0.044868 -0.006442 0.061698 64 0.042949 0.019113 -0.077634 65 -0.031522 -0.007828 0.071194 66 -0.012112 0.003977 0.029535 67 -0.015543 -0.068280 -0.153454 68 -0.003292 0.069486 -0.136724 69 -0.043385 -0.083718 -0.114008 70 -0.007117 0.063142 -0.085281 71 0.061036 -0.077415 -0.122435 72 0.013629 0.049880 -0.054375 73 -0.000042 0.003390 -0.045443 74 0.000377 0.011248 -0.009060 75 -0.002542 0.005698 -0.029988 76 -0.002149 0.005729 0.004659 77 0.007422 0.004398 -0.037129 78 0.006425 0.010290 0.004748 79 0.003631 0.011902 0.028575 80 -0.000502 -0.017762 0.014807 81 0.005397 0.014683 0.003560 82 0.004287 -0.014439 0.013117 83 -0.006456 0.013549 0.016078 84 -0.001869 -0.014839 0.020830 85 -0.002349 0.031002 0.095026 86 -0.003909 0.042895 0.074206 87 -0.003396 0.032694 0.091940 88 -0.001406 0.044456 0.075429 89 0.003535 0.027740 0.099582 90 0.002244 0.040902 0.083994 91 -0.005716 -0.025587 -0.107512 92 -0.001576 -0.011417 -0.108498 93 0.002075 -0.025051 -0.107239 94 0.001100 -0.011426 -0.107107 95 0.002698 -0.024904 -0.117993 96 -0.000153 -0.007976 -0.106022 97 0.000367 0.024366 0.156829 98 0.000672 0.019115 0.162002 99 0.000612 0.023952 0.155019 100 0.001348 0.019903 0.161261 101 -0.000548 0.022992 0.155559 102 -0.000552 0.019565 0.161261 103 0.001920 -0.015996 0.017641 104 0.002052 -0.020615 0.016256 105 -0.002230 -0.015608 0.017421 106 -0.001345 -0.019155 0.014905 107 0.000598 -0.013986 0.019132 108 0.000367 -0.018506 0.017975 109 0.000781 -0.170427 -0.169209 110 0.000988 -0.168652 -0.172998 111 -0.001004 -0.169622 -0.169133 112 -0.000632 -0.167922 -0.173022 113 -0.000733 -0.168613 -0.169693 114 -0.001151 -0.169109 -0.172622 115 -0.001382 0.067072 -0.203402 116 -0.001676 0.072073 -0.203886 117 0.000456 0.067112 -0.202599 118 -0.000086 0.070019 -0.204778 119 0.000692 0.064714 -0.205277 120 -0.000024 0.071485 -0.203659 121 -0.000372 0.067633 -0.341742 122 -0.000448 0.065950 -0.338580 123 0.000002 0.068708 -0.336541 124 0.000321 0.066860 -0.335442 125 0.000281 0.067192 -0.349641 126 0.000284 0.064493 -0.349896 127 -0.000052 -0.029980 -0.205483 128 -0.000031 -0.030661 -0.207718 129 0.000019 -0.030805 -0.210418 130 -0.000015 -0.031120 -0.209901 131 0.000036 -0.028825 -0.197184 132 -0.000025 -0.029072 -0.196127 133 1.833363 -1.470485 0.649945 ---------------------------------------- Tot -0.212760 -0.131956 -0.572769 ---------------------------------------- Max 1.833363 Res 0.205720 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.833363 constrained Stress-tensor-Voigt (kbar): -20.54 -21.19 -11.06 -0.77 0.07 -0.69 (Free)E + p*V (eV/cell) -117922.5913 Target enthalpy (eV/cell) -117980.8032 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 6.720 1.820 -0.016 1.715 1.733 1.704 -0.089 -0.085 -0.091 0.007 0.004 0.004 0.006 0.007 2 6.754 1.844 -0.027 1.662 1.909 1.629 -0.079 -0.139 -0.074 0.007 0.006 0.004 0.006 0.007 3 6.747 1.846 -0.027 1.644 1.902 1.644 -0.075 -0.138 -0.077 0.006 0.006 0.004 0.006 0.007 4 6.744 1.867 -0.033 1.638 1.861 1.664 -0.076 -0.133 -0.075 0.006 0.007 0.005 0.006 0.006 5 6.749 1.845 -0.027 1.641 1.905 1.646 -0.074 -0.138 -0.078 0.006 0.006 0.004 0.006 0.007 6 6.769 1.850 -0.030 1.643 1.898 1.667 -0.079 -0.137 -0.074 0.007 0.007 0.005 0.006 0.006 7 6.762 1.843 -0.027 1.638 1.918 1.656 -0.077 -0.142 -0.077 0.007 0.006 0.003 0.006 0.006 8 6.747 1.846 -0.026 1.634 1.903 1.647 -0.076 -0.137 -0.075 0.007 0.006 0.004 0.006 0.007 9 6.768 1.814 -0.020 1.733 1.729 1.764 -0.094 -0.082 -0.106 0.006 0.005 0.004 0.006 0.008 10 6.752 1.844 -0.026 1.660 1.908 1.630 -0.078 -0.139 -0.075 0.007 0.006 0.004 0.006 0.007 11 6.765 1.854 -0.032 1.667 1.896 1.636 -0.072 -0.137 -0.079 0.006 0.006 0.005 0.007 0.007 12 6.779 1.820 -0.024 1.776 1.727 1.740 -0.116 -0.084 -0.092 0.009 0.008 0.004 0.004 0.006 25 6.795 1.858 -0.040 1.762 1.738 1.750 -0.102 -0.104 -0.099 0.006 0.007 0.006 0.007 0.006 26 6.803 1.859 -0.041 1.753 1.761 1.747 -0.100 -0.110 -0.100 0.007 0.008 0.006 0.008 0.007 27 6.797 1.858 -0.040 1.761 1.745 1.747 -0.102 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.799 1.859 -0.041 1.749 1.760 1.747 -0.100 -0.109 -0.100 0.006 0.008 0.006 0.008 0.007 29 6.831 1.859 -0.046 1.787 1.744 1.770 -0.111 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.793 1.858 -0.039 1.750 1.739 1.757 -0.099 -0.105 -0.102 0.006 0.007 0.006 0.008 0.007 31 6.805 1.859 -0.042 1.753 1.764 1.746 -0.101 -0.110 -0.099 0.007 0.008 0.006 0.008 0.007 32 6.822 1.858 -0.045 1.774 1.740 1.776 -0.106 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 33 6.805 1.859 -0.042 1.753 1.764 1.746 -0.101 -0.110 -0.099 0.007 0.008 0.006 0.008 0.007 34 6.825 1.862 -0.047 1.778 1.731 1.780 -0.107 -0.099 -0.110 0.007 0.008 0.006 0.008 0.007 35 6.806 1.859 -0.042 1.755 1.757 1.752 -0.101 -0.110 -0.100 0.007 0.008 0.005 0.008 0.007 36 6.804 1.859 -0.042 1.746 1.768 1.747 -0.100 -0.110 -0.099 0.007 0.008 0.006 0.008 0.006 49 6.818 1.854 -0.041 1.764 1.755 1.764 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 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 6.833 1.854 -0.043 1.774 1.763 1.770 -0.107 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.818 1.855 -0.041 1.768 1.754 1.761 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.830 1.854 -0.043 1.771 1.759 1.770 -0.106 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 54 6.819 1.855 -0.042 1.768 1.753 1.763 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.818 1.856 -0.042 1.761 1.759 1.764 -0.103 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 56 6.823 1.856 -0.043 1.766 1.761 1.765 -0.105 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 57 6.817 1.855 -0.042 1.761 1.759 1.763 -0.103 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 58 6.831 1.856 -0.044 1.769 1.762 1.771 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 59 6.825 1.856 -0.043 1.765 1.763 1.766 -0.105 -0.108 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.831 1.855 -0.043 1.769 1.763 1.771 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.768 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.163 0.368 0.224 1.968 1.979 1.969 1.981 1.961 0.008 0.008 0.009 0.006 0.008 0.231 0.231 0.209 14 11.125 0.303 0.260 1.953 1.975 1.961 1.973 1.950 0.011 0.009 0.011 0.009 0.011 0.231 0.236 0.233 15 11.160 0.363 0.219 1.970 1.979 1.970 1.981 1.961 0.009 0.007 0.009 0.006 0.008 0.231 0.231 0.215 16 11.133 0.308 0.260 1.952 1.974 1.963 1.974 1.950 0.010 0.009 0.011 0.009 0.011 0.231 0.236 0.234 17 11.146 0.301 0.287 1.979 1.970 1.969 1.981 1.966 0.006 0.008 0.008 0.006 0.004 0.224 0.232 0.205 18 11.159 0.357 0.226 1.957 1.982 1.969 1.979 1.970 0.008 0.006 0.009 0.008 0.009 0.203 0.231 0.244 19 11.127 0.306 0.256 1.949 1.975 1.963 1.974 1.958 0.010 0.009 0.011 0.009 0.010 0.233 0.235 0.230 20 11.148 0.304 0.287 1.968 1.978 1.970 1.973 1.975 0.005 0.007 0.008 0.007 0.006 0.216 0.232 0.213 21 11.132 0.307 0.256 1.950 1.974 1.963 1.974 1.958 0.010 0.009 0.011 0.009 0.010 0.234 0.236 0.230 22 11.177 0.321 0.297 1.974 1.977 1.966 1.971 1.978 0.005 0.007 0.009 0.008 0.006 0.206 0.228 0.225 23 11.127 0.315 0.250 1.954 1.974 1.961 1.975 1.954 0.011 0.009 0.011 0.009 0.011 0.231 0.233 0.230 24 11.145 0.310 0.256 1.964 1.974 1.966 1.976 1.949 0.009 0.008 0.010 0.007 0.009 0.233 0.237 0.236 37 11.190 0.374 0.216 1.976 1.979 1.974 1.979 1.972 0.006 0.005 0.007 0.005 0.006 0.231 0.225 0.234 38 11.174 0.349 0.229 1.973 1.979 1.971 1.979 1.973 0.006 0.005 0.007 0.005 0.007 0.233 0.225 0.231 39 11.158 0.315 0.247 1.976 1.979 1.972 1.979 1.973 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.233 40 11.184 0.368 0.219 1.973 1.979 1.973 1.979 1.974 0.006 0.005 0.008 0.005 0.006 0.234 0.224 0.230 41 11.167 0.328 0.240 1.975 1.979 1.972 1.978 1.974 0.005 0.005 0.006 0.005 0.006 0.230 0.229 0.234 42 11.182 0.361 0.224 1.973 1.979 1.972 1.979 1.974 0.006 0.005 0.008 0.005 0.006 0.234 0.225 0.230 43 11.182 0.362 0.223 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.006 0.006 0.230 0.223 0.235 44 11.178 0.343 0.234 1.975 1.979 1.973 1.979 1.973 0.006 0.005 0.007 0.005 0.006 0.233 0.227 0.232 45 11.173 0.338 0.237 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.227 0.227 0.236 46 11.169 0.323 0.244 1.975 1.978 1.972 1.979 1.975 0.006 0.005 0.006 0.005 0.005 0.233 0.230 0.230 47 11.181 0.360 0.224 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.006 0.006 0.230 0.224 0.235 48 11.173 0.323 0.248 1.975 1.979 1.971 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.232 0.231 61 11.167 0.326 0.239 1.976 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 62 11.170 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 0.230 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 0.228 0.232 64 11.167 0.321 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.230 0.233 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 0.228 0.232 66 11.158 0.315 0.245 1.976 1.980 1.974 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.226 0.232 67 11.169 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.228 0.229 68 11.176 0.342 0.231 1.975 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.230 0.231 69 11.175 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.229 70 11.173 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 0.229 0.231 71 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 0.229 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 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 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 2.048 0.488 0.037 0.206 0.235 0.219 0.104 0.075 0.113 0.143 0.110 0.077 0.104 0.140 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1316 MB siesta: ============================== Begin CG move = 25 ============================== outcoor: Atomic coordinates (fractional): 0.45351225 0.43251489 0.38323010 1 1 O 0.48481102 0.91810449 0.37452489 1 2 O 0.98620731 0.17019892 0.37505914 1 3 O 0.98089216 0.67211625 0.37811230 1 4 O 0.64830211 0.17104529 0.37462441 1 5 O 0.65294654 0.67221318 0.37598746 1 6 O 0.81517233 0.42334890 0.37540281 1 7 O 0.81665893 0.92240166 0.37403993 1 8 O 0.16058071 0.42864222 0.38175879 1 9 O 0.15062269 0.91803790 0.37466860 1 10 O 0.31752120 0.16379905 0.37614119 1 11 O 0.31333878 0.65410552 0.38342166 1 12 O 0.65089911 0.33754735 0.36713196 2 13 Zn 0.65196115 0.83736135 0.36526386 2 14 Zn 0.98334504 0.33785610 0.36723937 2 15 Zn 0.98236967 0.83714669 0.36627224 2 16 Zn 0.31633881 0.32007260 0.36252408 2 17 Zn 0.31775966 0.83371593 0.36753119 2 18 Zn 0.48449608 0.08462466 0.36517229 2 19 Zn 0.49674642 0.59194941 0.36305622 2 20 Zn 0.15058197 0.08459211 0.36513861 2 21 Zn 0.13141942 0.60402800 0.35870761 2 22 Zn 0.81767811 0.08890049 0.36488459 2 23 Zn 0.81813219 0.58919495 0.36577348 2 24 Zn 0.64779379 0.33121495 0.32380505 1 25 O 0.65064820 0.82844068 0.32195736 1 26 O 0.98666763 0.33104712 0.32372413 1 27 O 0.98509158 0.82788381 0.32268749 1 28 O 0.31784690 0.33080307 0.32201705 1 29 O 0.31742185 0.82416012 0.32418890 1 30 O 0.48397940 0.08075422 0.32163349 1 31 O 0.48339007 0.57934399 0.32230369 1 32 O 0.15158062 0.08068422 0.32163628 1 33 O 0.15248659 0.58021455 0.31885194 1 34 O 0.81754185 0.08153624 0.32162724 1 35 O 0.81713299 0.58015923 0.32209879 1 36 O 0.81755486 0.41179454 0.30970314 2 37 Zn 0.81817890 0.91279250 0.30944054 2 38 Zn 0.14999236 0.41040901 0.30820073 2 39 Zn 0.15210016 0.91194241 0.30965096 2 40 Zn 0.48520666 0.41238837 0.30859839 2 41 Zn 0.48275097 0.91212358 0.30962271 2 42 Zn 0.65073274 0.16380588 0.30840863 2 43 Zn 0.65156161 0.66298949 0.30794149 2 44 Zn 0.31780590 0.16202908 0.30775245 2 45 Zn 0.32172815 0.66435153 0.30721410 2 46 Zn 0.98460043 0.16363095 0.30855916 2 47 Zn 0.97766179 0.66472394 0.30730596 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 0.30011242 0.50814793 0.39355068 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 New_DM. Step: 26 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = -0.0000 0.0000 -7.3954 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 -117980.8397 -117980.9219 -117981.0011 0.0575 -5.0294 Dipole moment in unit cell = -0.0000 0.0000 -3.4676 D Electric field for dipole correction = 0.000000 -0.000000 0.000958 Ry/Bohr/e siesta: 2 -117983.6988 -117980.7068 -117980.7871 0.1583 -4.8223 Dipole moment in unit cell = -0.0000 0.0000 -7.2372 D Electric field for dipole correction = 0.000000 -0.000000 0.002000 Ry/Bohr/e siesta: 3 -117980.8324 -117980.9180 -117980.9478 0.0452 -5.0486 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: 4 -117980.8319 -117980.9154 -117980.9956 0.0429 -5.0535 Dipole moment in unit cell = -0.0000 0.0000 -7.2202 D Electric field for dipole correction = 0.000000 -0.000000 0.001996 Ry/Bohr/e siesta: 5 -117980.8306 -117980.9123 -117980.9932 0.0413 -5.0491 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: 6 -117980.8293 -117980.8847 -117980.9649 0.0240 -5.0456 Dipole moment in unit cell = -0.0000 0.0000 -7.1485 D Electric field for dipole correction = 0.000000 -0.000000 0.001976 Ry/Bohr/e siesta: 7 -117980.8313 -117980.8555 -117980.9351 0.0188 -5.0425 Dipole moment in unit cell = -0.0000 0.0000 -7.1237 D Electric field for dipole correction = 0.000000 -0.000000 0.001969 Ry/Bohr/e siesta: 8 -117980.8322 -117980.8388 -117980.9176 0.0142 -5.0408 Dipole moment in unit cell = -0.0000 0.0000 -7.1105 D Electric field for dipole correction = 0.000000 -0.000000 0.001965 Ry/Bohr/e siesta: 9 -117980.8308 -117980.8352 -117980.9139 0.0070 -5.0425 Dipole moment in unit cell = -0.0000 0.0000 -7.1021 D Electric field for dipole correction = 0.000000 -0.000000 0.001963 Ry/Bohr/e siesta: 10 -117980.8290 -117980.8310 -117980.9101 0.0086 -5.0441 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: 11 -117980.8274 -117980.8228 -117980.9026 0.0047 -5.0430 Dipole moment in unit cell = -0.0000 0.0000 -7.1337 D Electric field for dipole correction = 0.000000 -0.000000 0.001972 Ry/Bohr/e siesta: 12 -117980.8273 -117980.8223 -117980.9020 0.0059 -5.0430 Dipole moment in unit cell = -0.0000 0.0000 -7.1434 D Electric field for dipole correction = 0.000000 -0.000000 0.001974 Ry/Bohr/e siesta: 13 -117980.8270 -117980.8205 -117980.9001 0.0045 -5.0443 Dipole moment in unit cell = -0.0000 0.0000 -7.1477 D Electric field for dipole correction = 0.000000 -0.000000 0.001976 Ry/Bohr/e siesta: 14 -117980.8270 -117980.8203 -117980.8999 0.0036 -5.0442 Dipole moment in unit cell = -0.0000 0.0000 -7.1590 D Electric field for dipole correction = 0.000000 -0.000000 0.001979 Ry/Bohr/e siesta: 15 -117980.8265 -117980.8216 -117980.9011 0.0028 -5.0455 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: 16 -117980.8265 -117980.8216 -117980.9011 0.0023 -5.0455 Dipole moment in unit cell = -0.0000 0.0000 -7.1546 D Electric field for dipole correction = 0.000000 -0.000000 0.001978 Ry/Bohr/e siesta: 17 -117980.8263 -117980.8233 -117980.9028 0.0013 -5.0467 Dipole moment in unit cell = -0.0000 0.0000 -7.1547 D Electric field for dipole correction = 0.000000 -0.000000 0.001978 Ry/Bohr/e siesta: 18 -117980.8263 -117980.8237 -117980.9035 0.0010 -5.0467 Dipole moment in unit cell = -0.0000 0.0000 -7.1551 D Electric field for dipole correction = 0.000000 -0.000000 0.001978 Ry/Bohr/e siesta: 19 -117980.8263 -117980.8239 -117980.9037 0.0009 -5.0467 Dipole moment in unit cell = -0.0000 0.0000 -7.1571 D Electric field for dipole correction = 0.000000 -0.000000 0.001978 Ry/Bohr/e siesta: 20 -117980.8262 -117980.8240 -117980.9038 0.0006 -5.0462 Dipole moment in unit cell = -0.0000 0.0000 -7.1554 D Electric field for dipole correction = 0.000000 -0.000000 0.001978 Ry/Bohr/e siesta: 21 -117980.8262 -117980.8244 -117980.9042 0.0005 -5.0462 Dipole moment in unit cell = -0.0000 0.0000 -7.1556 D Electric field for dipole correction = 0.000000 -0.000000 0.001978 Ry/Bohr/e siesta: 22 -117980.8263 -117980.8246 -117980.9044 0.0005 -5.0461 Dipole moment in unit cell = -0.0000 0.0000 -7.1551 D Electric field for dipole correction = 0.000000 -0.000000 0.001978 Ry/Bohr/e siesta: E_KS(eV) = -117980.8250 siesta: Atomic forces (eV/Ang): 1 -0.102153 0.016505 -0.054394 2 -0.130407 -0.164909 0.068021 3 -0.061655 0.094786 0.025945 4 0.335067 -0.085932 -0.076600 5 0.054298 -0.023759 0.074657 6 0.028348 0.101037 0.224392 7 0.128985 -0.159643 0.196448 8 0.003428 0.058243 0.053889 9 -0.321203 0.072535 -0.406368 10 0.096035 -0.136074 0.056086 11 -0.028138 -0.200207 0.228268 12 -0.196454 0.482606 -0.585196 13 -0.080144 0.103977 0.146361 14 -0.000922 0.005046 0.108173 15 -0.037184 0.083200 0.197252 16 0.052766 0.061656 -0.026255 17 0.121327 -0.193413 0.050371 18 -0.017546 -0.001479 0.169097 19 0.019715 -0.006001 0.124407 20 0.070998 0.024990 -0.015467 21 -0.034091 -0.010880 0.165491 22 -0.374393 0.219899 0.253043 23 -0.022800 0.026594 0.229027 24 -0.041482 -0.076834 0.019634 25 0.003097 0.020405 0.101547 26 -0.014473 0.001225 0.061380 27 0.013554 0.036620 0.152773 28 -0.004980 0.005111 0.032977 29 -0.035356 -0.018579 -0.106290 30 0.007550 0.041500 0.076572 31 -0.029412 0.014542 0.067458 32 0.009876 0.016927 -0.050550 33 0.026166 0.017408 0.083159 34 -0.158766 0.163249 0.519836 35 0.000582 -0.009957 0.066449 36 -0.024913 0.009916 0.093204 37 -0.008477 -0.031229 0.041187 38 0.004628 -0.001740 0.012078 39 -0.031161 0.031170 0.038442 40 -0.022519 0.003002 0.007058 41 0.018685 -0.050476 0.021878 42 0.027464 0.026354 0.002215 43 -0.014214 0.025092 0.158136 44 0.042123 -0.026150 -0.003893 45 -0.003235 -0.002180 -0.016103 46 -0.079870 0.005096 -0.021093 47 0.011618 0.035637 0.168216 48 -0.030370 -0.019557 0.062198 49 -0.006237 -0.031788 0.361407 50 0.015909 -0.047488 0.156224 51 0.028066 -0.026001 -0.214644 52 0.062685 -0.067948 0.297109 53 -0.024104 0.041626 0.029004 54 -0.076009 -0.069936 0.273864 55 -0.018411 0.084789 0.323539 56 -0.046938 -0.054648 0.237666 57 0.013011 0.073289 0.259015 58 -0.018896 -0.005228 -0.137929 59 0.000523 0.086621 0.125207 60 0.065445 0.001922 -0.033732 61 -0.007107 0.000449 0.084100 62 -0.024887 -0.034019 -0.012759 63 0.039789 -0.012553 0.056308 64 0.044146 0.021108 -0.086781 65 -0.024170 -0.015305 0.064554 66 -0.017405 0.011847 0.031051 67 -0.010446 -0.071016 -0.160857 68 -0.003185 0.071293 -0.140041 69 -0.050620 -0.076572 -0.123207 70 -0.007773 0.058928 -0.083003 71 0.063579 -0.071195 -0.126305 72 0.014224 0.051410 -0.053667 73 0.000192 0.005142 -0.042178 74 -0.000131 0.010616 -0.009785 75 -0.001879 0.006695 -0.028042 76 -0.002361 0.004992 0.005418 77 0.006417 0.005727 -0.034813 78 0.007169 0.008554 0.006338 79 0.003256 0.012224 0.031070 80 -0.000568 -0.017764 0.014806 81 0.006085 0.013693 0.006894 82 0.004352 -0.013547 0.012221 83 -0.006871 0.012504 0.018232 84 -0.001963 -0.014572 0.020948 85 -0.002068 0.030457 0.092822 86 -0.004579 0.043521 0.075331 87 -0.003319 0.032134 0.091461 88 -0.001140 0.044976 0.075235 89 0.003237 0.027518 0.097923 90 0.002651 0.041104 0.084062 91 -0.005485 -0.025046 -0.108471 92 -0.001820 -0.012269 -0.108068 93 0.001694 -0.023829 -0.107058 94 0.001384 -0.012582 -0.106687 95 0.002861 -0.024286 -0.118306 96 -0.000167 -0.008698 -0.105608 97 0.000376 0.024425 0.156355 98 0.000603 0.018902 0.161278 99 0.000588 0.023999 0.154620 100 0.001485 0.019655 0.160482 101 -0.000456 0.023007 0.155083 102 -0.000571 0.019408 0.160282 103 0.001995 -0.016293 0.017307 104 0.002032 -0.020456 0.015637 105 -0.002239 -0.015812 0.017044 106 -0.001350 -0.019066 0.014238 107 0.000559 -0.014175 0.018903 108 0.000402 -0.018438 0.017313 109 0.000753 -0.170555 -0.168790 110 0.001058 -0.168482 -0.172498 111 -0.000993 -0.169754 -0.168730 112 -0.000658 -0.167715 -0.172601 113 -0.000765 -0.168746 -0.169346 114 -0.001233 -0.168926 -0.172042 115 -0.001424 0.067106 -0.203117 116 -0.001686 0.072246 -0.203329 117 0.000437 0.067160 -0.202254 118 -0.000104 0.070122 -0.204227 119 0.000728 0.064735 -0.204946 120 -0.000026 0.071674 -0.203145 121 -0.000367 0.067658 -0.342070 122 -0.000476 0.065883 -0.338946 123 -0.000018 0.068720 -0.336854 124 0.000338 0.066813 -0.335804 125 0.000251 0.067216 -0.349956 126 0.000275 0.064407 -0.350248 127 -0.000047 -0.029919 -0.205360 128 -0.000035 -0.030603 -0.207598 129 0.000019 -0.030746 -0.210296 130 -0.000007 -0.031065 -0.209778 131 0.000038 -0.028760 -0.197058 132 -0.000023 -0.029016 -0.196003 133 0.722671 -0.658871 0.448571 ---------------------------------------- Tot -0.089740 -0.362085 -0.242904 ---------------------------------------- Max 0.722671 Res 0.125800 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.722671 constrained Stress-tensor-Voigt (kbar): -20.76 -20.87 -11.26 -0.43 -0.13 -0.25 (Free)E + p*V (eV/cell) -117922.5646 Target enthalpy (eV/cell) -117980.9048 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 1.824 -0.021 1.727 1.734 1.728 -0.093 -0.085 -0.099 0.007 0.005 0.004 0.006 0.007 2 6.754 1.845 -0.027 1.664 1.906 1.629 -0.079 -0.139 -0.074 0.007 0.006 0.004 0.006 0.007 3 6.744 1.847 -0.027 1.644 1.897 1.643 -0.075 -0.138 -0.077 0.006 0.006 0.004 0.006 0.007 4 6.751 1.866 -0.034 1.644 1.861 1.665 -0.077 -0.132 -0.074 0.006 0.007 0.006 0.007 0.006 5 6.748 1.846 -0.027 1.641 1.904 1.645 -0.074 -0.138 -0.078 0.006 0.006 0.004 0.006 0.007 6 6.765 1.850 -0.030 1.641 1.894 1.669 -0.078 -0.137 -0.075 0.007 0.007 0.005 0.006 0.006 7 6.763 1.843 -0.028 1.640 1.919 1.655 -0.077 -0.142 -0.076 0.007 0.006 0.004 0.006 0.006 8 6.743 1.846 -0.026 1.635 1.899 1.646 -0.076 -0.136 -0.075 0.007 0.006 0.004 0.006 0.007 9 6.751 1.811 -0.017 1.728 1.726 1.747 -0.090 -0.081 -0.101 0.006 0.005 0.003 0.006 0.008 10 6.752 1.844 -0.026 1.663 1.906 1.629 -0.079 -0.139 -0.074 0.007 0.006 0.004 0.006 0.007 11 6.762 1.854 -0.031 1.667 1.896 1.634 -0.073 -0.137 -0.079 0.006 0.006 0.005 0.007 0.007 12 6.757 1.816 -0.019 1.751 1.721 1.737 -0.108 -0.082 -0.089 0.008 0.008 0.004 0.004 0.006 25 6.796 1.858 -0.040 1.762 1.739 1.750 -0.103 -0.104 -0.099 0.006 0.007 0.006 0.007 0.006 26 6.803 1.859 -0.041 1.755 1.760 1.747 -0.101 -0.110 -0.100 0.007 0.008 0.006 0.008 0.007 27 6.799 1.858 -0.040 1.761 1.746 1.747 -0.103 -0.106 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.800 1.859 -0.041 1.749 1.761 1.747 -0.100 -0.110 -0.100 0.006 0.008 0.006 0.008 0.007 29 6.829 1.858 -0.046 1.786 1.745 1.768 -0.110 -0.102 -0.105 0.007 0.008 0.006 0.008 0.007 30 6.795 1.858 -0.040 1.753 1.739 1.758 -0.100 -0.105 -0.102 0.006 0.007 0.006 0.008 0.007 31 6.806 1.859 -0.042 1.754 1.763 1.747 -0.101 -0.110 -0.099 0.007 0.008 0.006 0.008 0.007 32 6.823 1.858 -0.045 1.774 1.740 1.776 -0.106 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 33 6.806 1.859 -0.042 1.755 1.763 1.747 -0.101 -0.110 -0.099 0.007 0.008 0.006 0.008 0.007 34 6.825 1.862 -0.047 1.779 1.732 1.778 -0.108 -0.100 -0.109 0.007 0.008 0.006 0.008 0.007 35 6.807 1.860 -0.042 1.756 1.757 1.753 -0.101 -0.110 -0.100 0.007 0.008 0.006 0.008 0.007 36 6.805 1.859 -0.042 1.748 1.768 1.747 -0.100 -0.110 -0.099 0.007 0.008 0.006 0.008 0.006 49 6.819 1.854 -0.041 1.764 1.756 1.764 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 50 6.820 1.855 -0.042 1.769 1.753 1.765 -0.105 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.835 1.854 -0.043 1.775 1.762 1.771 -0.108 -0.104 -0.108 0.007 0.008 0.006 0.008 0.007 52 6.818 1.855 -0.041 1.768 1.754 1.762 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.830 1.854 -0.043 1.772 1.759 1.771 -0.107 -0.104 -0.107 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 6.819 1.856 -0.042 1.761 1.759 1.764 -0.103 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 56 6.823 1.856 -0.043 1.766 1.760 1.765 -0.105 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 57 6.819 1.855 -0.042 1.762 1.759 1.764 -0.103 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 58 6.831 1.856 -0.044 1.769 1.763 1.771 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 59 6.826 1.856 -0.043 1.766 1.763 1.766 -0.105 -0.108 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.832 1.855 -0.043 1.769 1.763 1.771 -0.107 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.760 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.760 -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 11.165 0.370 0.225 1.969 1.980 1.970 1.981 1.962 0.008 0.007 0.009 0.006 0.008 0.231 0.231 0.207 14 11.123 0.301 0.260 1.953 1.974 1.960 1.973 1.950 0.011 0.009 0.011 0.009 0.011 0.231 0.236 0.233 15 11.158 0.359 0.221 1.970 1.979 1.970 1.981 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.231 0.215 16 11.134 0.309 0.259 1.953 1.975 1.963 1.974 1.951 0.010 0.009 0.011 0.009 0.011 0.231 0.235 0.235 17 11.144 0.297 0.289 1.979 1.970 1.969 1.981 1.966 0.006 0.008 0.008 0.006 0.004 0.224 0.232 0.206 18 11.156 0.351 0.230 1.957 1.981 1.968 1.978 1.970 0.008 0.006 0.009 0.008 0.009 0.205 0.231 0.244 19 11.130 0.308 0.254 1.949 1.974 1.963 1.974 1.959 0.010 0.009 0.011 0.009 0.010 0.233 0.235 0.230 20 11.145 0.300 0.288 1.968 1.978 1.970 1.974 1.975 0.005 0.007 0.008 0.007 0.006 0.215 0.231 0.215 21 11.133 0.310 0.254 1.950 1.974 1.963 1.974 1.959 0.010 0.009 0.011 0.009 0.010 0.234 0.235 0.231 22 11.178 0.321 0.299 1.973 1.976 1.966 1.970 1.978 0.004 0.008 0.009 0.008 0.006 0.207 0.229 0.225 23 11.127 0.314 0.251 1.954 1.974 1.961 1.974 1.954 0.011 0.009 0.011 0.009 0.011 0.231 0.233 0.230 24 11.147 0.312 0.254 1.965 1.975 1.967 1.976 1.950 0.009 0.008 0.010 0.007 0.009 0.233 0.236 0.236 37 11.189 0.372 0.217 1.976 1.979 1.974 1.979 1.972 0.006 0.005 0.007 0.005 0.006 0.231 0.225 0.234 38 11.173 0.347 0.230 1.973 1.979 1.971 1.979 1.973 0.006 0.005 0.007 0.005 0.007 0.233 0.225 0.231 39 11.159 0.316 0.246 1.976 1.979 1.972 1.979 1.973 0.005 0.005 0.006 0.005 0.006 0.228 0.229 0.233 40 11.184 0.367 0.220 1.973 1.979 1.973 1.979 1.974 0.006 0.005 0.008 0.005 0.006 0.234 0.225 0.230 41 11.170 0.329 0.240 1.975 1.979 1.972 1.979 1.975 0.005 0.005 0.006 0.005 0.006 0.230 0.229 0.234 42 11.182 0.360 0.224 1.973 1.979 1.972 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.234 0.225 0.230 43 11.180 0.360 0.224 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.006 0.006 0.229 0.223 0.235 44 11.177 0.343 0.234 1.975 1.979 1.973 1.979 1.973 0.006 0.005 0.007 0.005 0.006 0.233 0.227 0.232 45 11.172 0.338 0.236 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.227 0.226 0.236 46 11.165 0.319 0.246 1.975 1.978 1.972 1.978 1.975 0.005 0.005 0.007 0.005 0.005 0.233 0.230 0.230 47 11.180 0.357 0.225 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.006 0.006 0.230 0.224 0.235 48 11.173 0.320 0.250 1.975 1.979 1.971 1.979 1.974 0.006 0.005 0.006 0.005 0.006 0.233 0.233 0.231 61 11.167 0.325 0.240 1.976 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.232 62 11.169 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 0.230 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 0.228 0.232 64 11.168 0.320 0.244 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.230 0.233 65 11.167 0.325 0.240 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.232 66 11.157 0.315 0.245 1.976 1.980 1.974 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.225 0.232 67 11.170 0.335 0.235 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.228 0.229 68 11.176 0.342 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.230 0.231 69 11.175 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 0.229 70 11.173 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 0.229 0.231 71 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 0.229 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 0.232 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 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.064 0.495 0.036 0.206 0.237 0.217 0.111 0.075 0.112 0.143 0.111 0.077 0.104 0.141 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 8. Mean atomic displacement = 0.0181 * Maximum dynamic memory allocated = 1320 MB siesta: ============================== Begin CG move = 26 ============================== outcoor: Atomic coordinates (fractional): 0.45432263 0.43157202 0.38332629 1 1 O 0.48424960 0.91769411 0.37464510 1 2 O 0.98593770 0.17065411 0.37508160 1 3 O 0.98052975 0.67267800 0.37828837 1 4 O 0.64838178 0.17091739 0.37473979 1 5 O 0.65328375 0.67251381 0.37632904 1 6 O 0.81571166 0.42274233 0.37572346 1 7 O 0.81674551 0.92259455 0.37410616 1 8 O 0.16029203 0.43012392 0.38122901 1 9 O 0.15097750 0.91790828 0.37476977 1 10 O 0.31732099 0.16211033 0.37649897 1 11 O 0.31169894 0.65497581 0.38260030 1 12 O 0.65048364 0.33789982 0.36737495 2 13 Zn 0.65231807 0.83746406 0.36549688 2 14 Zn 0.98387346 0.33846691 0.36763482 2 15 Zn 0.98220225 0.83748512 0.36628459 2 16 Zn 0.31573381 0.31744388 0.36239204 2 17 Zn 0.31766435 0.83313361 0.36791265 2 18 Zn 0.48473880 0.08452568 0.36546817 2 19 Zn 0.49825274 0.59342558 0.36295550 2 20 Zn 0.15011985 0.08456902 0.36549608 2 21 Zn 0.13213698 0.60424672 0.35914501 2 22 Zn 0.81748883 0.08891936 0.36526946 2 23 Zn 0.81806744 0.58874131 0.36598755 2 24 Zn 0.64758158 0.33137306 0.32404185 1 25 O 0.65047220 0.82840344 0.32203418 1 26 O 0.98688844 0.33136886 0.32397230 1 27 O 0.98512386 0.82784259 0.32276357 1 28 O 0.31766124 0.33084179 0.32194501 1 29 O 0.31750078 0.82444311 0.32426360 1 30 O 0.48374830 0.08083608 0.32173265 1 31 O 0.48353662 0.57908039 0.32221432 1 32 O 0.15182624 0.08074903 0.32175357 1 33 O 0.15127981 0.58045707 0.31949164 1 34 O 0.81749196 0.08153858 0.32171167 1 35 O 0.81694045 0.58018372 0.32224849 1 36 O 0.81758934 0.41177492 0.30975863 2 37 Zn 0.81810748 0.91279140 0.30944114 2 38 Zn 0.14976224 0.41101551 0.30834373 2 39 Zn 0.15187777 0.91203791 0.30965329 2 40 Zn 0.48529624 0.41207594 0.30865219 2 41 Zn 0.48304897 0.91230786 0.30959895 2 42 Zn 0.65059960 0.16394889 0.30866428 2 43 Zn 0.65198718 0.66301798 0.30794776 2 44 Zn 0.31775937 0.16198788 0.30775013 2 45 Zn 0.32124231 0.66453012 0.30724923 2 46 Zn 0.98475195 0.16381003 0.30884370 2 47 Zn 0.97732867 0.66468784 0.30735534 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 0.30215026 0.50652332 0.39398480 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 -5.8808 D Electric field for dipole correction = 0.000000 -0.000000 0.001625 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.0512 -117980.6871 -117980.7669 0.0595 -5.0269 Dipole moment in unit cell = -0.0000 0.0000 -44.8865 D Electric field for dipole correction = 0.000000 -0.000000 0.012407 Ry/Bohr/e siesta: 2 -118310.7998 -117974.0832 -117974.1704 5.7562 -2.5259 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: 3 -117980.9740 -117980.6733 -117980.7599 0.0393 -5.0081 Dipole moment in unit cell = -0.0000 0.0000 -6.4576 D Electric field for dipole correction = 0.000000 -0.000000 0.001785 Ry/Bohr/e siesta: 4 -117980.9614 -117980.6683 -117980.7533 0.0441 -4.9972 Dipole moment in unit cell = -0.0000 0.0000 -6.6587 D Electric field for dipole correction = 0.000000 -0.000000 0.001840 Ry/Bohr/e siesta: 5 -117980.9546 -117980.6662 -117980.7473 0.0468 -4.9858 Dipole moment in unit cell = -0.0000 0.0000 -6.7038 D Electric field for dipole correction = 0.000000 -0.000000 0.001853 Ry/Bohr/e siesta: 6 -117980.9507 -117980.6727 -117980.7503 0.0450 -4.9892 Dipole moment in unit cell = -0.0000 0.0000 -6.6365 D Electric field for dipole correction = 0.000000 -0.000000 0.001834 Ry/Bohr/e siesta: 7 -117980.9408 -117980.7132 -117980.7905 0.0310 -5.0261 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: 8 -117980.9365 -117980.7378 -117980.8197 0.0246 -5.0334 Dipole moment in unit cell = -0.0000 0.0000 -6.9411 D Electric field for dipole correction = 0.000000 -0.000000 0.001919 Ry/Bohr/e siesta: 9 -117980.9344 -117980.7503 -117980.8312 0.0227 -5.0290 Dipole moment in unit cell = -0.0000 0.0000 -7.0254 D Electric field for dipole correction = 0.000000 -0.000000 0.001942 Ry/Bohr/e siesta: 10 -117980.9338 -117980.7791 -117980.8582 0.0159 -5.0374 Dipole moment in unit cell = -0.0000 0.0000 -7.0993 D Electric field for dipole correction = 0.000000 -0.000000 0.001962 Ry/Bohr/e siesta: 11 -117980.9329 -117980.8101 -117980.8898 0.0136 -5.0362 Dipole moment in unit cell = -0.0000 0.0000 -7.0716 D Electric field for dipole correction = 0.000000 -0.000000 0.001955 Ry/Bohr/e siesta: 12 -117980.9322 -117980.8207 -117980.9008 0.0108 -5.0343 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: 13 -117980.9322 -117980.8348 -117980.9146 0.0084 -5.0330 Dipole moment in unit cell = -0.0000 0.0000 -7.0170 D Electric field for dipole correction = 0.000000 -0.000000 0.001940 Ry/Bohr/e siesta: 14 -117980.9316 -117980.8595 -117980.9388 0.0101 -5.0289 Dipole moment in unit cell = -0.0000 0.0000 -6.9780 D Electric field for dipole correction = 0.000000 -0.000000 0.001929 Ry/Bohr/e siesta: 15 -117980.9321 -117980.8731 -117980.9523 0.0025 -5.0257 Dipole moment in unit cell = -0.0000 0.0000 -6.9491 D Electric field for dipole correction = 0.000000 -0.000000 0.001921 Ry/Bohr/e siesta: 16 -117980.9317 -117980.8818 -117980.9605 0.0018 -5.0260 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: 17 -117980.9318 -117980.8889 -117980.9680 0.0028 -5.0253 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 -117980.9316 -117980.8942 -117980.9732 0.0017 -5.0243 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: 19 -117980.9315 -117980.8984 -117980.9775 0.0008 -5.0243 Dipole moment in unit cell = -0.0000 0.0000 -6.9376 D Electric field for dipole correction = 0.000000 -0.000000 0.001918 Ry/Bohr/e siesta: 20 -117980.9314 -117980.9019 -117980.9812 0.0008 -5.0235 Dipole moment in unit cell = -0.0000 0.0000 -6.9408 D Electric field for dipole correction = 0.000000 -0.000000 0.001918 Ry/Bohr/e siesta: 21 -117980.9315 -117980.9068 -117980.9861 0.0006 -5.0226 Dipole moment in unit cell = -0.0000 0.0000 -6.9425 D Electric field for dipole correction = 0.000000 -0.000000 0.001919 Ry/Bohr/e siesta: 22 -117980.9315 -117980.9082 -117980.9874 0.0005 -5.0226 Dipole moment in unit cell = -0.0000 0.0000 -6.9451 D Electric field for dipole correction = 0.000000 -0.000000 0.001920 Ry/Bohr/e siesta: 23 -117980.9314 -117980.9109 -117980.9901 0.0005 -5.0227 Dipole moment in unit cell = -0.0000 0.0000 -6.9457 D Electric field for dipole correction = 0.000000 -0.000000 0.001920 Ry/Bohr/e siesta: E_KS(eV) = -117980.9153 siesta: Atomic forces (eV/Ang): 1 -0.108602 0.056878 -0.080599 2 -0.002101 -0.139105 0.078061 3 -0.035499 0.061689 0.061785 4 0.268106 -0.090713 -0.094102 5 0.033446 0.050872 0.099810 6 0.094255 0.099908 0.247924 7 0.010496 -0.058426 0.196983 8 0.006169 0.045892 0.088202 9 0.011312 0.078665 -0.199190 10 -0.009173 -0.134045 0.077700 11 -0.001646 -0.052711 0.264265 12 -0.075406 -0.312225 -0.210570 13 -0.011255 0.029362 0.130662 14 -0.088518 0.014713 0.013327 15 -0.072577 -0.037469 0.043556 16 0.115077 -0.015049 -0.029101 17 0.150489 0.265409 0.025612 18 -0.019875 -0.042588 -0.075678 19 0.014220 -0.107908 0.011897 20 -0.172593 0.044611 -0.027809 21 -0.045045 -0.081464 0.011742 22 -0.470295 0.232358 0.279921 23 0.016035 0.062450 0.094340 24 0.016730 -0.036500 -0.024574 25 0.037356 0.028536 0.064026 26 0.018873 -0.003065 0.078789 27 -0.019819 0.027098 0.105245 28 -0.033226 0.024929 0.018163 29 -0.030167 -0.039521 -0.045897 30 0.006784 0.039475 0.062351 31 -0.019764 0.020270 0.093350 32 -0.012585 0.067197 -0.014222 33 0.009298 0.009682 0.107861 34 -0.012445 0.175805 0.213081 35 0.006096 -0.020187 0.098979 36 -0.025619 -0.017211 0.098329 37 0.000985 -0.041051 0.049113 38 0.003849 0.010896 0.033123 39 -0.039306 0.027666 0.060245 40 0.035424 -0.014125 0.037926 41 0.022605 0.003378 0.001343 42 -0.037325 -0.012650 0.045000 43 0.005803 0.011374 0.130852 44 -0.035125 -0.013338 -0.019231 45 -0.003822 -0.021947 -0.039803 46 -0.174947 -0.037410 0.043948 47 -0.015742 0.047558 0.103142 48 -0.004152 -0.043480 0.073896 49 -0.007080 -0.025911 0.394719 50 0.016525 -0.057551 0.161022 51 0.027954 -0.009002 -0.139251 52 0.060615 -0.072001 0.298526 53 -0.022607 0.038159 0.047315 54 -0.074661 -0.070432 0.264275 55 -0.023561 0.086223 0.384906 56 -0.040438 -0.052471 0.237965 57 0.016671 0.073160 0.325387 58 -0.016672 -0.009008 -0.103573 59 0.001728 0.082889 0.123468 60 0.051742 -0.005878 -0.002528 61 -0.004760 0.017840 0.105818 62 -0.027621 -0.036131 -0.015144 63 0.050951 -0.002421 0.065528 64 0.046638 0.014216 -0.074428 65 -0.037632 -0.003998 0.075715 66 -0.018510 0.005498 0.025093 67 -0.010650 -0.070048 -0.149977 68 -0.003250 0.075103 -0.134984 69 -0.047297 -0.092204 -0.111936 70 -0.008214 0.063072 -0.083202 71 0.059802 -0.083656 -0.120347 72 0.014794 0.051552 -0.052982 73 -0.000054 0.002365 -0.049177 74 0.000434 0.011390 -0.009677 75 -0.003484 0.004916 -0.032470 76 -0.003053 0.006894 0.005275 77 0.008279 0.003676 -0.039465 78 0.007086 0.010468 0.005892 79 0.002621 0.012641 0.028308 80 -0.000562 -0.018950 0.015870 81 0.006255 0.016395 0.002554 82 0.004761 -0.015019 0.012299 83 -0.006373 0.014853 0.013178 84 -0.002332 -0.015515 0.020133 85 -0.002957 0.030313 0.097198 86 -0.004592 0.043319 0.074655 87 -0.003263 0.032002 0.092720 88 -0.001153 0.044449 0.074230 89 0.004049 0.027671 0.101991 90 0.002701 0.041217 0.084142 91 -0.005989 -0.026608 -0.107890 92 -0.002223 -0.010506 -0.108276 93 0.001514 -0.025778 -0.106644 94 0.001137 -0.010191 -0.106393 95 0.003535 -0.025920 -0.117296 96 0.000483 -0.006922 -0.105723 97 0.000347 0.024396 0.156225 98 0.000624 0.019052 0.162031 99 0.000799 0.023979 0.154247 100 0.001516 0.019750 0.161107 101 -0.000631 0.022899 0.154595 102 -0.000627 0.019416 0.160987 103 0.002003 -0.015678 0.016969 104 0.002083 -0.020752 0.015577 105 -0.002387 -0.015273 0.016982 106 -0.001479 -0.019262 0.014487 107 0.000705 -0.013669 0.018800 108 0.000480 -0.018630 0.017625 109 0.000921 -0.170219 -0.168727 110 0.001087 -0.168674 -0.172870 111 -0.001103 -0.169395 -0.168681 112 -0.000735 -0.167894 -0.172936 113 -0.000802 -0.168471 -0.169094 114 -0.001189 -0.169194 -0.172394 115 -0.001519 0.066845 -0.203247 116 -0.001799 0.072132 -0.203765 117 0.000544 0.066848 -0.202324 118 0.000003 0.070051 -0.204642 119 0.000710 0.064510 -0.205209 120 -0.000015 0.071538 -0.203686 121 -0.000421 0.067719 -0.341179 122 -0.000486 0.065932 -0.337891 123 -0.000010 0.068770 -0.335979 124 0.000343 0.066844 -0.334802 125 0.000293 0.067265 -0.349050 126 0.000302 0.064484 -0.349245 127 -0.000053 -0.030001 -0.205915 128 -0.000031 -0.030712 -0.208131 129 0.000023 -0.030832 -0.210851 130 -0.000010 -0.031178 -0.210316 131 0.000041 -0.028842 -0.197609 132 -0.000023 -0.029117 -0.196538 133 0.492858 -0.079964 -0.110382 ---------------------------------------- Tot -0.189573 -0.206679 -0.835244 ---------------------------------------- Max 0.492858 Res 0.105945 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.492858 constrained Stress-tensor-Voigt (kbar): -20.66 -20.33 -10.90 -0.32 -0.23 -0.30 (Free)E + p*V (eV/cell) -117923.7707 Target enthalpy (eV/cell) -117980.9945 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.741 1.822 -0.019 1.726 1.729 1.729 -0.092 -0.083 -0.099 0.007 0.005 0.004 0.006 0.007 2 6.754 1.844 -0.027 1.665 1.907 1.628 -0.079 -0.139 -0.074 0.007 0.006 0.004 0.006 0.007 3 6.747 1.846 -0.027 1.643 1.902 1.645 -0.075 -0.138 -0.077 0.006 0.006 0.004 0.006 0.007 4 6.751 1.866 -0.034 1.642 1.864 1.666 -0.077 -0.133 -0.075 0.006 0.007 0.006 0.007 0.006 5 6.751 1.845 -0.027 1.642 1.908 1.646 -0.074 -0.139 -0.078 0.006 0.006 0.004 0.006 0.007 6 6.768 1.850 -0.031 1.643 1.897 1.667 -0.078 -0.137 -0.074 0.007 0.007 0.005 0.006 0.006 7 6.764 1.843 -0.028 1.641 1.921 1.655 -0.078 -0.142 -0.076 0.007 0.006 0.004 0.006 0.006 8 6.746 1.846 -0.026 1.635 1.903 1.647 -0.076 -0.137 -0.075 0.007 0.006 0.004 0.006 0.007 9 6.750 1.812 -0.017 1.731 1.727 1.743 -0.092 -0.082 -0.100 0.006 0.004 0.003 0.006 0.008 10 6.753 1.843 -0.026 1.662 1.907 1.630 -0.079 -0.139 -0.074 0.007 0.006 0.004 0.006 0.007 11 6.766 1.855 -0.032 1.665 1.898 1.638 -0.072 -0.137 -0.079 0.006 0.006 0.005 0.007 0.007 12 6.750 1.815 -0.019 1.731 1.728 1.742 -0.102 -0.083 -0.092 0.008 0.007 0.004 0.004 0.006 25 6.796 1.858 -0.040 1.762 1.738 1.750 -0.102 -0.104 -0.099 0.006 0.007 0.006 0.007 0.006 26 6.802 1.859 -0.041 1.753 1.760 1.746 -0.100 -0.110 -0.100 0.007 0.008 0.006 0.008 0.007 27 6.796 1.858 -0.040 1.759 1.745 1.747 -0.102 -0.106 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.800 1.859 -0.041 1.750 1.759 1.747 -0.100 -0.109 -0.100 0.006 0.008 0.006 0.008 0.007 29 6.830 1.858 -0.046 1.786 1.744 1.769 -0.110 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.791 1.858 -0.039 1.750 1.739 1.755 -0.099 -0.104 -0.101 0.006 0.007 0.006 0.008 0.006 31 6.805 1.859 -0.042 1.753 1.764 1.746 -0.101 -0.110 -0.099 0.007 0.008 0.006 0.008 0.007 32 6.822 1.858 -0.045 1.773 1.739 1.776 -0.106 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 33 6.804 1.859 -0.042 1.753 1.764 1.745 -0.101 -0.110 -0.099 0.007 0.008 0.006 0.008 0.007 34 6.825 1.862 -0.046 1.779 1.735 1.778 -0.108 -0.099 -0.110 0.007 0.008 0.006 0.008 0.007 35 6.804 1.859 -0.042 1.754 1.757 1.751 -0.101 -0.110 -0.099 0.007 0.008 0.005 0.008 0.007 36 6.804 1.859 -0.042 1.747 1.767 1.747 -0.100 -0.110 -0.099 0.007 0.008 0.006 0.008 0.006 49 6.818 1.854 -0.041 1.764 1.755 1.764 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 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 6.833 1.854 -0.043 1.774 1.762 1.770 -0.107 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.818 1.855 -0.041 1.768 1.754 1.761 -0.104 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.830 1.854 -0.043 1.771 1.759 1.770 -0.106 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 54 6.819 1.855 -0.042 1.768 1.753 1.762 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.817 1.856 -0.042 1.760 1.759 1.763 -0.103 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 56 6.823 1.856 -0.043 1.766 1.761 1.765 -0.105 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 57 6.816 1.855 -0.041 1.760 1.759 1.763 -0.103 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 58 6.830 1.856 -0.044 1.769 1.762 1.770 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 59 6.826 1.856 -0.043 1.765 1.763 1.766 -0.105 -0.108 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.831 1.855 -0.043 1.769 1.762 1.771 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.771 1.764 1.768 -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 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.768 -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 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -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 1.089 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 11.166 0.371 0.223 1.969 1.980 1.970 1.981 1.962 0.008 0.007 0.009 0.006 0.008 0.231 0.232 0.208 14 11.124 0.303 0.259 1.953 1.975 1.961 1.973 1.950 0.011 0.009 0.011 0.009 0.011 0.231 0.236 0.232 15 11.155 0.355 0.222 1.969 1.979 1.969 1.981 1.960 0.009 0.007 0.009 0.006 0.009 0.231 0.232 0.216 16 11.134 0.309 0.259 1.953 1.974 1.963 1.974 1.951 0.010 0.009 0.011 0.009 0.011 0.231 0.236 0.235 17 11.147 0.302 0.288 1.979 1.970 1.969 1.981 1.966 0.006 0.008 0.008 0.006 0.004 0.223 0.232 0.204 18 11.151 0.346 0.231 1.956 1.981 1.968 1.978 1.969 0.008 0.006 0.009 0.008 0.009 0.205 0.232 0.243 19 11.131 0.309 0.254 1.950 1.975 1.963 1.974 1.959 0.010 0.009 0.011 0.009 0.010 0.233 0.235 0.230 20 11.149 0.304 0.287 1.968 1.979 1.970 1.973 1.975 0.005 0.007 0.008 0.007 0.006 0.213 0.232 0.216 21 11.133 0.310 0.254 1.950 1.975 1.963 1.974 1.958 0.010 0.009 0.011 0.009 0.010 0.234 0.236 0.230 22 11.166 0.307 0.301 1.973 1.976 1.966 1.970 1.977 0.004 0.007 0.009 0.008 0.006 0.207 0.229 0.225 23 11.126 0.314 0.251 1.954 1.974 1.961 1.975 1.953 0.011 0.009 0.011 0.009 0.011 0.231 0.233 0.230 24 11.150 0.316 0.253 1.965 1.974 1.967 1.976 1.950 0.009 0.008 0.010 0.007 0.009 0.233 0.236 0.236 37 11.191 0.376 0.215 1.976 1.979 1.974 1.979 1.972 0.006 0.005 0.007 0.005 0.006 0.231 0.225 0.234 38 11.174 0.350 0.229 1.973 1.979 1.971 1.979 1.973 0.006 0.005 0.007 0.005 0.007 0.233 0.225 0.231 39 11.160 0.320 0.244 1.976 1.979 1.972 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.233 40 11.185 0.369 0.219 1.973 1.979 1.973 1.979 1.974 0.006 0.005 0.008 0.005 0.006 0.234 0.224 0.230 41 11.169 0.329 0.240 1.975 1.979 1.973 1.978 1.974 0.005 0.005 0.006 0.005 0.006 0.230 0.229 0.234 42 11.182 0.362 0.223 1.973 1.979 1.972 1.979 1.974 0.006 0.005 0.008 0.005 0.006 0.234 0.225 0.231 43 11.183 0.364 0.222 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.006 0.006 0.229 0.223 0.235 44 11.178 0.343 0.234 1.975 1.979 1.973 1.979 1.973 0.006 0.005 0.007 0.005 0.006 0.234 0.227 0.232 45 11.172 0.337 0.237 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.227 0.227 0.236 46 11.169 0.327 0.242 1.975 1.978 1.972 1.979 1.975 0.006 0.005 0.007 0.005 0.005 0.233 0.229 0.230 47 11.183 0.362 0.223 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.006 0.006 0.230 0.224 0.235 48 11.173 0.323 0.248 1.975 1.979 1.971 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.232 0.232 61 11.167 0.326 0.239 1.976 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 62 11.170 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 0.230 0.232 63 11.167 0.325 0.240 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.232 64 11.167 0.320 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.230 0.233 65 11.168 0.326 0.240 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.232 66 11.158 0.316 0.244 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.226 0.232 67 11.169 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.228 0.229 68 11.176 0.342 0.231 1.975 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.230 0.231 69 11.175 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.229 70 11.173 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 0.229 0.231 71 11.175 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 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 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 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 2.074 0.523 0.034 0.211 0.234 0.218 0.112 0.071 0.110 0.138 0.103 0.076 0.103 0.139 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1323 MB siesta: ============================== Begin CG move = 27 ============================== outcoor: Atomic coordinates (fractional): 0.45561923 0.43006343 0.38348018 1 1 O 0.48335132 0.91703751 0.37483743 1 2 O 0.98550633 0.17138242 0.37511753 1 3 O 0.97994989 0.67357681 0.37857009 1 4 O 0.64850925 0.17071275 0.37492441 1 5 O 0.65382328 0.67299481 0.37687556 1 6 O 0.81657458 0.42177182 0.37623650 1 7 O 0.81688404 0.92290317 0.37421214 1 8 O 0.15983016 0.43249465 0.38038136 1 9 O 0.15154520 0.91770088 0.37493164 1 10 O 0.31700065 0.15940839 0.37707144 1 11 O 0.30907520 0.65636827 0.38128612 1 12 O 0.64981888 0.33846378 0.36776372 2 13 Zn 0.65288914 0.83762840 0.36586971 2 14 Zn 0.98471894 0.33944421 0.36826754 2 15 Zn 0.98193437 0.83802660 0.36630436 2 16 Zn 0.31476581 0.31323792 0.36218079 2 17 Zn 0.31751184 0.83220190 0.36852299 2 18 Zn 0.48512716 0.08436732 0.36594156 2 19 Zn 0.50066287 0.59578745 0.36279436 2 20 Zn 0.14938044 0.08453206 0.36606804 2 21 Zn 0.13328507 0.60459666 0.35984485 2 22 Zn 0.81718598 0.08894954 0.36588525 2 23 Zn 0.81796384 0.58801548 0.36633005 2 24 Zn 0.64724203 0.33162605 0.32442073 1 25 O 0.65019059 0.82834386 0.32215709 1 26 O 0.98724174 0.33188364 0.32436937 1 27 O 0.98517551 0.82777663 0.32288529 1 28 O 0.31736418 0.33090375 0.32182974 1 29 O 0.31762707 0.82489591 0.32438312 1 30 O 0.48337854 0.08096705 0.32189129 1 31 O 0.48377110 0.57865863 0.32207134 1 32 O 0.15221923 0.08085272 0.32194124 1 33 O 0.14934897 0.58084511 0.32051517 1 34 O 0.81741215 0.08154232 0.32184677 1 35 O 0.81663237 0.58022290 0.32248800 1 36 O 0.81764452 0.41174352 0.30984741 2 37 Zn 0.81799320 0.91278965 0.30944210 2 38 Zn 0.14939405 0.41198590 0.30857253 2 39 Zn 0.15152193 0.91219071 0.30965703 2 40 Zn 0.48543956 0.41157606 0.30873826 2 41 Zn 0.48352576 0.91260272 0.30956093 2 42 Zn 0.65038659 0.16417771 0.30907332 2 43 Zn 0.65266809 0.66306355 0.30795780 2 44 Zn 0.31768493 0.16192198 0.30774642 2 45 Zn 0.32046497 0.66481586 0.30730543 2 46 Zn 0.98499437 0.16409656 0.30929895 2 47 Zn 0.97679567 0.66463009 0.30743437 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 0.30541079 0.50392395 0.39467938 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 -4.5914 D Electric field for dipole correction = 0.000000 -0.000000 0.001269 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.3856 -117980.4644 -117980.5436 0.1081 -4.9516 Dipole moment in unit cell = -0.0000 0.0000 -99.3592 D Electric field for dipole correction = 0.000000 -0.000000 0.027463 Ry/Bohr/e siesta: 2 -121059.8059 -117943.5771 -117943.6488 14.6162 -0.5151 Dipole moment in unit cell = -0.0000 0.0000 -5.5256 D Electric field for dipole correction = 0.000000 -0.000000 0.001527 Ry/Bohr/e siesta: 3 -117980.9947 -117980.4389 -117980.5022 0.0779 -4.9377 Dipole moment in unit cell = -0.0000 0.0000 -5.8030 D Electric field for dipole correction = 0.000000 -0.000000 0.001604 Ry/Bohr/e siesta: 4 -117980.9562 -117980.4347 -117980.5214 0.0752 -4.9254 Dipole moment in unit cell = -0.0000 0.0000 -6.0683 D Electric field for dipole correction = 0.000000 -0.000000 0.001677 Ry/Bohr/e siesta: 5 -117980.9336 -117980.4373 -117980.5202 0.0702 -4.9161 Dipole moment in unit cell = -0.0000 0.0000 -6.1982 D Electric field for dipole correction = 0.000000 -0.000000 0.001713 Ry/Bohr/e siesta: 6 -117980.9232 -117980.4464 -117980.5244 0.0652 -4.9170 Dipole moment in unit cell = -0.0000 0.0000 -6.2407 D Electric field for dipole correction = 0.000000 -0.000000 0.001725 Ry/Bohr/e siesta: 7 -117980.9008 -117980.4889 -117980.5652 0.0506 -4.9505 Dipole moment in unit cell = -0.0000 0.0000 -6.2219 D Electric field for dipole correction = 0.000000 -0.000000 0.001720 Ry/Bohr/e siesta: 8 -117980.8908 -117980.5570 -117980.6353 0.0352 -5.0015 Dipole moment in unit cell = -0.0000 0.0000 -6.5631 D Electric field for dipole correction = 0.000000 -0.000000 0.001814 Ry/Bohr/e siesta: 9 -117980.8817 -117980.5870 -117980.6707 0.0276 -5.0038 Dipole moment in unit cell = -0.0000 0.0000 -6.5780 D Electric field for dipole correction = 0.000000 -0.000000 0.001818 Ry/Bohr/e siesta: 10 -117980.8789 -117980.5894 -117980.6688 0.0256 -5.0008 Dipole moment in unit cell = -0.0000 0.0000 -6.6923 D Electric field for dipole correction = 0.000000 -0.000000 0.001850 Ry/Bohr/e siesta: 11 -117980.8755 -117980.6237 -117980.7027 0.0201 -5.0039 Dipole moment in unit cell = -0.0000 0.0000 -6.8165 D Electric field for dipole correction = 0.000000 -0.000000 0.001884 Ry/Bohr/e siesta: 12 -117980.8732 -117980.6771 -117980.7561 0.0122 -5.0058 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: 13 -117980.8735 -117980.6873 -117980.7666 0.0117 -5.0026 Dipole moment in unit cell = -0.0000 0.0000 -6.8419 D Electric field for dipole correction = 0.000000 -0.000000 0.001891 Ry/Bohr/e siesta: 14 -117980.8731 -117980.7286 -117980.8077 0.0127 -4.9989 Dipole moment in unit cell = -0.0000 0.0000 -6.8523 D Electric field for dipole correction = 0.000000 -0.000000 0.001894 Ry/Bohr/e siesta: 15 -117980.8731 -117980.7355 -117980.8146 0.0103 -4.9989 Dipole moment in unit cell = -0.0000 0.0000 -6.6990 D Electric field for dipole correction = 0.000000 -0.000000 0.001852 Ry/Bohr/e siesta: 16 -117980.8722 -117980.8016 -117980.8805 0.0077 -4.9904 Dipole moment in unit cell = -0.0000 0.0000 -6.6752 D Electric field for dipole correction = 0.000000 -0.000000 0.001845 Ry/Bohr/e siesta: 17 -117980.8720 -117980.8042 -117980.8824 0.0060 -4.9907 Dipole moment in unit cell = -0.0000 0.0000 -6.6379 D Electric field for dipole correction = 0.000000 -0.000000 0.001835 Ry/Bohr/e siesta: 18 -117980.8720 -117980.8221 -117980.9005 0.0028 -4.9875 Dipole moment in unit cell = -0.0000 0.0000 -6.6265 D Electric field for dipole correction = 0.000000 -0.000000 0.001832 Ry/Bohr/e siesta: 19 -117980.8720 -117980.8266 -117980.9048 0.0028 -4.9878 Dipole moment in unit cell = -0.0000 0.0000 -6.6190 D Electric field for dipole correction = 0.000000 -0.000000 0.001830 Ry/Bohr/e siesta: 20 -117980.8714 -117980.8371 -117980.9155 0.0021 -4.9874 Dipole moment in unit cell = -0.0000 0.0000 -6.6189 D Electric field for dipole correction = 0.000000 -0.000000 0.001829 Ry/Bohr/e siesta: 21 -117980.8714 -117980.8382 -117980.9169 0.0014 -4.9871 Dipole moment in unit cell = -0.0000 0.0000 -6.6223 D Electric field for dipole correction = 0.000000 -0.000000 0.001830 Ry/Bohr/e siesta: 22 -117980.8712 -117980.8432 -117980.9220 0.0010 -4.9864 Dipole moment in unit cell = -0.0000 0.0000 -6.6285 D Electric field for dipole correction = 0.000000 -0.000000 0.001832 Ry/Bohr/e siesta: 23 -117980.8711 -117980.8462 -117980.9250 0.0011 -4.9865 Dipole moment in unit cell = -0.0000 0.0000 -6.6301 D Electric field for dipole correction = 0.000000 -0.000000 0.001833 Ry/Bohr/e siesta: 24 -117980.8712 -117980.8487 -117980.9274 0.0007 -4.9866 Dipole moment in unit cell = -0.0000 0.0000 -6.6361 D Electric field for dipole correction = 0.000000 -0.000000 0.001834 Ry/Bohr/e siesta: 25 -117980.8712 -117980.8527 -117980.9314 0.0007 -4.9865 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: 26 -117980.8712 -117980.8568 -117980.9354 0.0006 -4.9864 Dipole moment in unit cell = -0.0000 0.0000 -6.6335 D Electric field for dipole correction = 0.000000 -0.000000 0.001834 Ry/Bohr/e siesta: 27 -117980.8712 -117980.8623 -117980.9409 0.0004 -4.9865 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: E_KS(eV) = -117980.8633 siesta: Atomic forces (eV/Ang): 1 -0.097315 0.116121 -0.100832 2 0.215390 -0.094044 0.099037 3 0.004075 0.011836 0.115638 4 0.172975 -0.108728 -0.134274 5 -0.005020 0.171639 0.147202 6 0.189591 0.081228 0.324614 7 -0.176622 0.092106 0.160071 8 0.015772 0.025352 0.139862 9 0.564894 0.044521 0.203719 10 -0.182646 -0.125843 0.113357 11 0.052291 0.208469 0.365679 12 0.282447 -1.317606 0.476584 13 0.100637 -0.105788 0.034213 14 -0.238414 0.029133 -0.167902 15 -0.119248 -0.195259 -0.213900 16 0.208858 -0.146162 -0.031540 17 0.155391 0.195672 -0.014402 18 -0.010716 -0.061979 -0.246582 19 0.009835 -0.238095 -0.230324 20 -0.369238 -0.087726 -0.127404 21 -0.084904 -0.174317 -0.267092 22 -0.660248 0.233588 0.129938 23 0.093725 0.104610 -0.217604 24 0.112057 0.060682 -0.000565 25 0.100159 0.026790 0.004908 26 0.071505 -0.009539 0.107856 27 -0.083669 0.006558 0.021426 28 -0.078431 0.056993 -0.004583 29 -0.022759 -0.076158 0.059622 30 0.003393 0.038490 0.028273 31 -0.005909 0.027821 0.130383 32 -0.044688 0.148994 0.055786 33 -0.017539 -0.002493 0.138871 34 0.198719 0.155663 -0.342765 35 0.015471 -0.037419 0.140603 36 -0.022365 -0.062544 0.115592 37 0.007195 -0.059317 0.069255 38 -0.001899 0.029569 0.067004 39 -0.038657 -0.008629 0.055166 40 0.133810 -0.039939 0.084725 41 0.024638 0.100801 -0.036880 42 -0.142978 -0.068633 0.113229 43 0.050069 0.007740 0.004896 44 -0.143947 0.002968 -0.037923 45 -0.004753 -0.053732 -0.075365 46 -0.299610 -0.084424 0.156277 47 -0.044303 0.067830 -0.057208 48 0.034777 -0.068842 0.082742 49 -0.008379 -0.016896 0.446439 50 0.017362 -0.073065 0.167577 51 0.027341 0.018055 -0.024986 52 0.057419 -0.077570 0.300666 53 -0.020483 0.032069 0.076302 54 -0.072505 -0.070478 0.248696 55 -0.032095 0.089830 0.470612 56 -0.029955 -0.049065 0.237654 57 0.023153 0.074674 0.417106 58 -0.014144 -0.015148 -0.049183 59 0.003617 0.076664 0.120057 60 0.030684 -0.017457 0.044477 61 -0.001092 0.043579 0.137583 62 -0.031969 -0.039624 -0.018344 63 0.067825 0.012878 0.079157 64 0.050569 0.003942 -0.054208 65 -0.058090 0.013113 0.092220 66 -0.019959 -0.004344 0.015127 67 -0.010874 -0.068540 -0.132480 68 -0.003432 0.080961 -0.126084 69 -0.042041 -0.117031 -0.092785 70 -0.008943 0.069734 -0.082577 71 0.054256 -0.103177 -0.110718 72 0.015786 0.051865 -0.050964 73 -0.000392 -0.001942 -0.060840 74 0.001165 0.012436 -0.010479 75 -0.006048 0.002185 -0.040053 76 -0.004088 0.009700 0.004373 77 0.011160 0.000493 -0.047316 78 0.007055 0.013157 0.004122 79 0.001554 0.013188 0.023405 80 -0.000381 -0.020661 0.016634 81 0.006471 0.020533 -0.005003 82 0.005350 -0.017204 0.011438 83 -0.005573 0.018514 0.004607 84 -0.002946 -0.016863 0.017917 85 -0.004397 0.029938 0.105420 86 -0.004683 0.043171 0.075078 87 -0.003166 0.031532 0.095924 88 -0.001157 0.043698 0.074177 89 0.005361 0.027721 0.109726 90 0.002826 0.041572 0.085654 91 -0.006816 -0.028904 -0.105123 92 -0.002854 -0.007949 -0.106610 93 0.001287 -0.028549 -0.104145 94 0.000718 -0.006560 -0.103895 95 0.004601 -0.028308 -0.113914 96 0.001531 -0.004372 -0.103895 97 0.000337 0.024435 0.154562 98 0.000641 0.019298 0.161649 99 0.001047 0.023953 0.152232 100 0.001546 0.019887 0.160545 101 -0.000968 0.022872 0.152346 102 -0.000696 0.019501 0.160497 103 0.002021 -0.015060 0.015338 104 0.002133 -0.021410 0.014234 105 -0.002592 -0.014689 0.015804 106 -0.001706 -0.019732 0.013645 107 0.000917 -0.013154 0.017626 108 0.000637 -0.019161 0.016920 109 0.001192 -0.170068 -0.167898 110 0.001143 -0.169265 -0.172679 111 -0.001272 -0.169210 -0.167897 112 -0.000861 -0.168465 -0.172749 113 -0.000875 -0.168444 -0.168000 114 -0.001117 -0.169930 -0.172224 115 -0.001675 0.066905 -0.202522 116 -0.001975 0.072445 -0.203471 117 0.000716 0.066817 -0.201506 118 0.000174 0.070427 -0.204308 119 0.000695 0.064634 -0.204680 120 0.000002 0.071820 -0.203534 121 -0.000491 0.067737 -0.341960 122 -0.000496 0.065903 -0.338462 123 -0.000005 0.068773 -0.336812 124 0.000312 0.066780 -0.335436 125 0.000330 0.067243 -0.349826 126 0.000350 0.064473 -0.349803 127 -0.000064 -0.029921 -0.205590 128 -0.000026 -0.030678 -0.207767 129 0.000028 -0.030764 -0.210523 130 -0.000019 -0.031159 -0.209961 131 0.000048 -0.028764 -0.197277 132 -0.000019 -0.029072 -0.196175 133 0.020864 0.578757 -0.951365 ---------------------------------------- Tot -0.057294 -0.896832 -2.059099 ---------------------------------------- Max 1.317606 Res 0.152732 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.317606 constrained Stress-tensor-Voigt (kbar): -20.56 -19.66 -10.37 -0.23 -0.38 -0.35 (Free)E + p*V (eV/cell) -117925.1485 Target enthalpy (eV/cell) -117980.9419 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.734 1.818 -0.016 1.724 1.719 1.731 -0.091 -0.081 -0.098 0.007 0.004 0.004 0.006 0.007 2 6.754 1.843 -0.026 1.665 1.908 1.627 -0.080 -0.139 -0.074 0.007 0.006 0.003 0.006 0.007 3 6.751 1.844 -0.027 1.642 1.909 1.648 -0.075 -0.140 -0.077 0.006 0.006 0.003 0.006 0.007 4 6.749 1.864 -0.033 1.638 1.867 1.667 -0.077 -0.134 -0.076 0.006 0.007 0.006 0.006 0.006 5 6.755 1.844 -0.027 1.643 1.914 1.647 -0.075 -0.140 -0.077 0.006 0.006 0.003 0.006 0.007 6 6.771 1.852 -0.032 1.646 1.900 1.663 -0.078 -0.138 -0.074 0.007 0.007 0.005 0.006 0.006 7 6.766 1.843 -0.028 1.642 1.925 1.653 -0.078 -0.143 -0.076 0.007 0.006 0.003 0.006 0.006 8 6.751 1.845 -0.026 1.635 1.909 1.648 -0.076 -0.138 -0.076 0.007 0.006 0.004 0.006 0.007 9 6.747 1.813 -0.018 1.736 1.726 1.735 -0.095 -0.082 -0.097 0.006 0.004 0.004 0.006 0.007 10 6.753 1.843 -0.026 1.661 1.909 1.630 -0.079 -0.139 -0.074 0.007 0.006 0.003 0.006 0.007 11 6.770 1.856 -0.033 1.662 1.898 1.644 -0.072 -0.138 -0.079 0.006 0.006 0.005 0.007 0.007 12 6.742 1.817 -0.019 1.706 1.736 1.747 -0.094 -0.085 -0.094 0.008 0.007 0.004 0.004 0.006 25 6.795 1.859 -0.040 1.761 1.737 1.749 -0.102 -0.104 -0.099 0.006 0.007 0.006 0.007 0.006 26 6.800 1.859 -0.041 1.751 1.762 1.744 -0.100 -0.109 -0.099 0.007 0.008 0.006 0.008 0.007 27 6.793 1.858 -0.040 1.756 1.744 1.745 -0.101 -0.105 -0.097 0.006 0.007 0.006 0.007 0.006 28 6.799 1.859 -0.041 1.751 1.757 1.747 -0.100 -0.109 -0.100 0.006 0.008 0.006 0.008 0.007 29 6.830 1.859 -0.046 1.787 1.742 1.771 -0.111 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.785 1.858 -0.038 1.747 1.737 1.750 -0.098 -0.104 -0.100 0.006 0.007 0.006 0.007 0.006 31 6.803 1.859 -0.041 1.752 1.765 1.743 -0.100 -0.110 -0.098 0.007 0.008 0.006 0.008 0.006 32 6.819 1.859 -0.044 1.772 1.738 1.775 -0.106 -0.101 -0.107 0.007 0.008 0.006 0.008 0.007 33 6.802 1.859 -0.041 1.751 1.765 1.742 -0.100 -0.110 -0.098 0.007 0.008 0.006 0.008 0.006 34 6.826 1.860 -0.046 1.777 1.738 1.778 -0.108 -0.099 -0.110 0.007 0.008 0.006 0.008 0.007 35 6.800 1.859 -0.041 1.751 1.758 1.747 -0.100 -0.110 -0.098 0.007 0.008 0.005 0.008 0.007 36 6.803 1.859 -0.042 1.747 1.766 1.748 -0.100 -0.110 -0.098 0.007 0.008 0.006 0.008 0.006 49 6.817 1.855 -0.041 1.764 1.754 1.763 -0.103 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 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 6.831 1.854 -0.043 1.772 1.761 1.769 -0.107 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.818 1.855 -0.041 1.768 1.753 1.761 -0.104 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.829 1.854 -0.043 1.771 1.760 1.769 -0.106 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 54 6.819 1.855 -0.042 1.769 1.753 1.762 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 55 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 56 6.823 1.856 -0.043 1.766 1.761 1.764 -0.105 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 57 6.813 1.855 -0.041 1.757 1.758 1.760 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.829 1.856 -0.043 1.769 1.761 1.769 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 59 6.825 1.856 -0.043 1.765 1.763 1.766 -0.105 -0.108 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.830 1.855 -0.043 1.769 1.761 1.771 -0.106 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.168 0.373 0.220 1.970 1.980 1.970 1.981 1.962 0.008 0.007 0.009 0.006 0.008 0.231 0.232 0.209 14 11.127 0.305 0.258 1.953 1.975 1.962 1.973 1.951 0.010 0.009 0.011 0.009 0.011 0.230 0.236 0.232 15 11.151 0.351 0.224 1.969 1.980 1.969 1.981 1.959 0.009 0.007 0.009 0.006 0.009 0.229 0.233 0.217 16 11.134 0.308 0.260 1.952 1.974 1.963 1.974 1.950 0.010 0.009 0.011 0.009 0.011 0.232 0.237 0.234 17 11.154 0.311 0.286 1.980 1.969 1.969 1.982 1.967 0.006 0.008 0.008 0.006 0.004 0.223 0.233 0.202 18 11.144 0.339 0.234 1.954 1.981 1.967 1.979 1.967 0.009 0.007 0.009 0.008 0.010 0.205 0.233 0.242 19 11.132 0.309 0.254 1.951 1.975 1.964 1.975 1.958 0.010 0.008 0.011 0.009 0.010 0.233 0.236 0.229 20 11.154 0.310 0.286 1.968 1.979 1.970 1.973 1.975 0.005 0.007 0.008 0.007 0.006 0.210 0.233 0.218 21 11.134 0.310 0.255 1.951 1.975 1.964 1.974 1.957 0.010 0.008 0.011 0.009 0.010 0.234 0.237 0.229 22 11.146 0.283 0.306 1.973 1.976 1.966 1.971 1.977 0.004 0.007 0.008 0.008 0.006 0.208 0.229 0.226 23 11.124 0.314 0.251 1.953 1.975 1.961 1.975 1.952 0.011 0.009 0.011 0.009 0.011 0.230 0.234 0.229 24 11.154 0.320 0.251 1.964 1.974 1.968 1.976 1.952 0.009 0.008 0.010 0.007 0.009 0.233 0.237 0.235 37 11.194 0.382 0.212 1.976 1.979 1.974 1.979 1.972 0.006 0.005 0.008 0.006 0.006 0.230 0.225 0.234 38 11.176 0.353 0.227 1.973 1.979 1.971 1.979 1.973 0.006 0.005 0.008 0.005 0.007 0.234 0.225 0.231 39 11.162 0.325 0.241 1.975 1.979 1.973 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.228 0.232 40 11.186 0.371 0.218 1.973 1.979 1.972 1.979 1.974 0.006 0.006 0.008 0.005 0.007 0.234 0.224 0.231 41 11.167 0.328 0.240 1.975 1.979 1.973 1.978 1.974 0.005 0.005 0.006 0.005 0.006 0.230 0.229 0.233 42 11.182 0.364 0.222 1.973 1.979 1.972 1.979 1.974 0.006 0.006 0.008 0.005 0.006 0.234 0.224 0.231 43 11.186 0.370 0.219 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.229 0.223 0.236 44 11.180 0.344 0.234 1.975 1.978 1.973 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.234 0.228 0.232 45 11.172 0.336 0.238 1.973 1.979 1.972 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.227 0.228 0.237 46 11.176 0.341 0.235 1.976 1.978 1.972 1.979 1.975 0.006 0.005 0.007 0.005 0.005 0.233 0.228 0.230 47 11.187 0.370 0.219 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 48 11.174 0.327 0.245 1.975 1.978 1.972 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.231 0.232 61 11.168 0.328 0.238 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.007 0.005 0.006 0.231 0.227 0.233 62 11.170 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 0.231 0.233 63 11.168 0.326 0.240 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 64 11.166 0.320 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.230 0.229 0.232 65 11.168 0.327 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 66 11.160 0.317 0.244 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.230 0.227 0.232 67 11.169 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.228 0.229 68 11.176 0.343 0.231 1.975 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.230 0.231 69 11.176 0.344 0.230 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.232 0.230 0.229 70 11.173 0.341 0.232 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.229 0.231 71 11.175 0.343 0.230 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.232 0.230 0.229 72 11.171 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.006 0.005 0.007 0.005 0.006 0.230 0.228 0.231 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.229 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.229 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.092 0.571 0.031 0.220 0.232 0.219 0.111 0.067 0.108 0.131 0.092 0.075 0.100 0.136 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1327 MB siesta: ============================== Begin CG move = 28 ============================== outcoor: Atomic coordinates (fractional): 0.45469148 0.43114286 0.38337007 1 1 O 0.48399406 0.91750733 0.37469981 1 2 O 0.98581499 0.17086130 0.37509182 1 3 O 0.98036480 0.67293369 0.37836851 1 4 O 0.64841804 0.17085917 0.37479231 1 5 O 0.65343723 0.67265064 0.37648451 1 6 O 0.81595714 0.42246624 0.37586941 1 7 O 0.81678492 0.92268234 0.37413631 1 8 O 0.16016064 0.43079833 0.38098787 1 9 O 0.15113900 0.91784928 0.37481582 1 10 O 0.31722986 0.16134170 0.37666183 1 11 O 0.31095255 0.65537193 0.38222645 1 12 O 0.65029453 0.33806025 0.36748554 2 13 Zn 0.65248053 0.83751081 0.36560294 2 14 Zn 0.98411398 0.33874493 0.36781482 2 15 Zn 0.98212604 0.83763916 0.36629022 2 16 Zn 0.31545844 0.31624739 0.36233194 2 17 Zn 0.31762096 0.83286857 0.36808628 2 18 Zn 0.48484928 0.08448063 0.36560284 2 19 Zn 0.49893836 0.59409747 0.36290966 2 20 Zn 0.14990950 0.08455850 0.36565879 2 21 Zn 0.13246358 0.60434626 0.35934410 2 22 Zn 0.81740267 0.08892794 0.36544463 2 23 Zn 0.81803797 0.58853483 0.36608498 2 24 Zn 0.64748499 0.33144503 0.32414963 1 25 O 0.65039208 0.82838649 0.32206914 1 26 O 0.98698895 0.33151530 0.32408526 1 27 O 0.98513855 0.82782382 0.32279819 1 28 O 0.31757673 0.33085942 0.32191222 1 29 O 0.31753670 0.82457192 0.32429760 1 30 O 0.48364311 0.08087334 0.32177778 1 31 O 0.48360332 0.57896041 0.32217365 1 32 O 0.15193804 0.08077853 0.32180696 1 33 O 0.15073054 0.58056746 0.31978281 1 34 O 0.81746926 0.08153964 0.32175010 1 35 O 0.81685281 0.58019487 0.32231662 1 36 O 0.81760504 0.41176598 0.30978388 2 37 Zn 0.81807497 0.91279090 0.30944141 2 38 Zn 0.14965750 0.41129156 0.30840882 2 39 Zn 0.15177654 0.91208138 0.30965436 2 40 Zn 0.48533701 0.41193374 0.30867667 2 41 Zn 0.48318460 0.91239174 0.30958813 2 42 Zn 0.65053901 0.16401398 0.30878064 2 43 Zn 0.65218088 0.66303094 0.30795062 2 44 Zn 0.31773819 0.16196914 0.30774908 2 45 Zn 0.32102118 0.66461141 0.30726522 2 46 Zn 0.98482091 0.16389154 0.30897321 2 47 Zn 0.97717704 0.66467141 0.30737782 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 0.30307780 0.50578387 0.39418239 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 -7.7970 D Electric field for dipole correction = 0.000000 -0.000000 0.002155 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.0021 -117981.1344 -117981.2130 0.0924 -4.9825 Dipole moment in unit cell = 0.0000 -0.0000 3.2779 D Electric field for dipole correction = -0.000000 0.000000 -0.000906 Ry/Bohr/e siesta: 2 -117992.1742 -117980.2698 -117980.3487 0.8423 -3.9808 Dipole moment in unit cell = -0.0000 0.0000 -7.3743 D Electric field for dipole correction = 0.000000 -0.000000 0.002038 Ry/Bohr/e siesta: 3 -117980.9656 -117981.1281 -117981.1897 0.0453 -5.0263 Dipole moment in unit cell = -0.0000 0.0000 -7.1832 D Electric field for dipole correction = 0.000000 -0.000000 0.001985 Ry/Bohr/e siesta: 4 -117980.9606 -117981.1232 -117981.2011 0.0430 -5.0403 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: 5 -117980.9593 -117981.1221 -117981.2025 0.0425 -5.0360 Dipole moment in unit cell = -0.0000 0.0000 -6.9388 D Electric field for dipole correction = 0.000000 -0.000000 0.001918 Ry/Bohr/e siesta: 6 -117980.9471 -117981.0883 -117981.1678 0.0287 -5.0382 Dipole moment in unit cell = -0.0000 0.0000 -6.9251 D Electric field for dipole correction = 0.000000 -0.000000 0.001914 Ry/Bohr/e siesta: 7 -117980.9445 -117981.0685 -117981.1507 0.0273 -5.0268 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: 8 -117980.9446 -117981.0367 -117981.1176 0.0158 -5.0183 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: 9 -117980.9454 -117981.0252 -117981.1051 0.0138 -5.0093 Dipole moment in unit cell = -0.0000 0.0000 -6.8180 D Electric field for dipole correction = 0.000000 -0.000000 0.001885 Ry/Bohr/e siesta: 10 -117980.9460 -117980.9975 -117981.0757 0.0194 -5.0035 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: 11 -117980.9472 -117980.9757 -117981.0527 0.0131 -5.0021 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: 12 -117980.9465 -117980.9651 -117981.0426 0.0126 -5.0014 Dipole moment in unit cell = -0.0000 0.0000 -6.7844 D Electric field for dipole correction = 0.000000 -0.000000 0.001875 Ry/Bohr/e siesta: 13 -117980.9446 -117980.9547 -117981.0325 0.0096 -5.0018 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: 14 -117980.9435 -117980.9472 -117981.0258 0.0053 -5.0044 Dipole moment in unit cell = -0.0000 0.0000 -6.8315 D Electric field for dipole correction = 0.000000 -0.000000 0.001888 Ry/Bohr/e siesta: 15 -117980.9425 -117980.9390 -117981.0177 0.0077 -5.0070 Dipole moment in unit cell = -0.0000 0.0000 -6.8527 D Electric field for dipole correction = 0.000000 -0.000000 0.001894 Ry/Bohr/e siesta: 16 -117980.9419 -117980.9354 -117981.0144 0.0020 -5.0088 Dipole moment in unit cell = -0.0000 0.0000 -6.8577 D Electric field for dipole correction = 0.000000 -0.000000 0.001895 Ry/Bohr/e siesta: 17 -117980.9418 -117980.9351 -117981.0142 0.0018 -5.0092 Dipole moment in unit cell = -0.0000 0.0000 -6.8619 D Electric field for dipole correction = 0.000000 -0.000000 0.001897 Ry/Bohr/e siesta: 18 -117980.9418 -117980.9357 -117981.0148 0.0028 -5.0118 Dipole moment in unit cell = -0.0000 0.0000 -6.8630 D Electric field for dipole correction = 0.000000 -0.000000 0.001897 Ry/Bohr/e siesta: 19 -117980.9417 -117980.9348 -117981.0137 0.0026 -5.0117 Dipole moment in unit cell = -0.0000 0.0000 -6.8645 D Electric field for dipole correction = 0.000000 -0.000000 0.001897 Ry/Bohr/e siesta: 20 -117980.9417 -117980.9346 -117981.0135 0.0015 -5.0117 Dipole moment in unit cell = -0.0000 0.0000 -6.8625 D Electric field for dipole correction = 0.000000 -0.000000 0.001897 Ry/Bohr/e siesta: 21 -117980.9417 -117980.9365 -117981.0153 0.0006 -5.0133 Dipole moment in unit cell = -0.0000 0.0000 -6.8612 D Electric field for dipole correction = 0.000000 -0.000000 0.001896 Ry/Bohr/e siesta: 22 -117980.9417 -117980.9368 -117981.0157 0.0005 -5.0133 Dipole moment in unit cell = -0.0000 0.0000 -6.8583 D Electric field for dipole correction = 0.000000 -0.000000 0.001896 Ry/Bohr/e siesta: 23 -117980.9417 -117980.9392 -117981.0181 0.0004 -5.0131 Dipole moment in unit cell = -0.0000 0.0000 -6.8569 D Electric field for dipole correction = 0.000000 -0.000000 0.001895 Ry/Bohr/e siesta: E_KS(eV) = -117980.9392 siesta: Atomic forces (eV/Ang): 1 -0.108726 0.072212 -0.092387 2 0.059503 -0.125463 0.082110 3 -0.024839 0.046555 0.077749 4 0.242288 -0.096121 -0.107414 5 0.023134 0.085725 0.111328 6 0.125456 0.099283 0.259380 7 -0.042596 -0.014630 0.185793 8 0.008436 0.040820 0.102622 9 0.167145 0.071423 -0.098727 10 -0.058693 -0.132631 0.086492 11 0.010986 0.020933 0.284593 12 0.005640 -0.631065 0.010574 13 0.019664 -0.005934 0.111963 14 -0.133982 0.019516 -0.037753 15 -0.088594 -0.080615 -0.049831 16 0.140055 -0.049848 -0.029563 17 0.162416 0.325839 0.009782 18 -0.020431 -0.054569 -0.166039 19 0.009621 -0.143140 -0.061777 20 -0.250914 0.040858 -0.042717 21 -0.047442 -0.107862 -0.084006 22 -0.513241 0.235021 0.237363 23 0.034252 0.077079 0.018015 24 0.043922 -0.005539 -0.032513 25 0.054450 0.030514 0.046774 26 0.034802 -0.003701 0.087097 27 -0.036201 0.023253 0.083195 28 -0.046322 0.034080 0.012381 29 -0.027465 -0.050146 -0.016048 30 0.005630 0.039322 0.056749 31 -0.015224 0.022041 0.105744 32 -0.022327 0.090525 0.005254 33 0.002107 0.006113 0.118318 34 0.050416 0.175016 0.055157 35 0.008167 -0.025493 0.113754 36 -0.024166 -0.030058 0.103033 37 0.002116 -0.046127 0.052006 38 0.001933 0.015741 0.042751 39 -0.031537 0.022168 0.057099 40 0.065282 -0.018826 0.052290 41 0.021775 0.028516 -0.015386 42 -0.068133 -0.023865 0.063727 43 0.022841 0.014154 0.098498 44 -0.064154 -0.011185 -0.022893 45 -0.004136 -0.030830 -0.050942 46 -0.212488 -0.053710 0.077038 47 -0.025875 0.056390 0.064502 48 0.006004 -0.053114 0.077538 49 -0.007802 -0.023262 0.408617 50 0.016626 -0.062100 0.162206 51 0.028130 -0.001471 -0.106705 52 0.059741 -0.073123 0.298350 53 -0.021775 0.036315 0.055153 54 -0.073913 -0.070360 0.259274 55 -0.026135 0.086981 0.410536 56 -0.037330 -0.051443 0.236989 57 0.018662 0.073412 0.353066 58 -0.016598 -0.010523 -0.089273 59 0.002230 0.080982 0.121906 60 0.046043 -0.009122 0.009439 61 -0.003819 0.025351 0.115893 62 -0.028510 -0.037267 -0.015366 63 0.055958 0.002081 0.070092 64 0.047568 0.011261 -0.067647 65 -0.043585 0.000974 0.081125 66 -0.019106 0.002719 0.023011 67 -0.010902 -0.069435 -0.143975 68 -0.003437 0.076630 -0.131555 69 -0.045813 -0.099069 -0.105740 70 -0.008289 0.064668 -0.082214 71 0.058360 -0.089316 -0.117032 72 0.015067 0.051632 -0.051832 73 -0.000088 0.001102 -0.052729 74 0.000588 0.011703 -0.010220 75 -0.004181 0.004084 -0.034992 76 -0.003318 0.007746 0.004776 77 0.008999 0.002734 -0.041958 78 0.007075 0.011218 0.004906 79 0.002249 0.012794 0.026568 80 -0.000477 -0.019529 0.015824 81 0.006331 0.017567 0.000057 82 0.004874 -0.015674 0.011779 83 -0.006074 0.015977 0.010396 84 -0.002489 -0.015974 0.019200 85 -0.003380 0.030204 0.100070 86 -0.004649 0.043306 0.075288 87 -0.003205 0.031841 0.094218 88 -0.001127 0.044224 0.074730 89 0.004408 0.027670 0.104772 90 0.002734 0.041309 0.085104 91 -0.006214 -0.027334 -0.106315 92 -0.002405 -0.009715 -0.107082 93 0.001428 -0.026596 -0.105189 94 0.001022 -0.009066 -0.104956 95 0.003851 -0.026672 -0.115540 96 0.000772 -0.006131 -0.104447 97 0.000356 0.024430 0.155122 98 0.000565 0.019149 0.161330 99 0.000858 0.023975 0.153039 100 0.001525 0.019810 0.160393 101 -0.000699 0.022931 0.153338 102 -0.000623 0.019478 0.160241 103 0.002019 -0.015549 0.016018 104 0.002096 -0.021095 0.014722 105 -0.002453 -0.015151 0.016168 106 -0.001547 -0.019521 0.013746 107 0.000734 -0.013587 0.018020 108 0.000539 -0.018934 0.016963 109 0.001004 -0.170332 -0.168287 110 0.001107 -0.169047 -0.172651 111 -0.001150 -0.169499 -0.168280 112 -0.000779 -0.168257 -0.172769 113 -0.000827 -0.168631 -0.168603 114 -0.001168 -0.169617 -0.172217 115 -0.001574 0.067085 -0.202782 116 -0.001853 0.072480 -0.203430 117 0.000601 0.067056 -0.201824 118 0.000051 0.070410 -0.204282 119 0.000707 0.064767 -0.204790 120 -0.000009 0.071877 -0.203379 121 -0.000445 0.067724 -0.342138 122 -0.000496 0.065900 -0.338793 123 -0.000014 0.068762 -0.336957 124 0.000327 0.066814 -0.335704 125 0.000305 0.067260 -0.350006 126 0.000324 0.064460 -0.350101 127 -0.000057 -0.029916 -0.205484 128 -0.000030 -0.030641 -0.207684 129 0.000023 -0.030753 -0.210418 130 -0.000015 -0.031114 -0.209872 131 0.000044 -0.028758 -0.197175 132 -0.000019 -0.029043 -0.196090 133 0.368058 0.141808 -0.359487 ---------------------------------------- Tot -0.163863 -0.251338 -1.262849 ---------------------------------------- Max 0.631065 Res 0.111601 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.631065 constrained Stress-tensor-Voigt (kbar): -20.60 -20.09 -10.73 -0.29 -0.27 -0.31 (Free)E + p*V (eV/cell) -117924.3001 Target enthalpy (eV/cell) -117981.0182 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 6.739 1.820 -0.019 1.726 1.726 1.730 -0.092 -0.083 -0.099 0.007 0.005 0.004 0.006 0.007 2 6.754 1.844 -0.027 1.665 1.907 1.628 -0.080 -0.139 -0.074 0.007 0.006 0.004 0.006 0.007 3 6.748 1.846 -0.027 1.643 1.904 1.646 -0.075 -0.139 -0.077 0.006 0.006 0.004 0.006 0.007 4 6.750 1.865 -0.033 1.641 1.865 1.667 -0.077 -0.133 -0.075 0.006 0.007 0.006 0.007 0.006 5 6.752 1.845 -0.027 1.642 1.909 1.646 -0.075 -0.139 -0.078 0.006 0.006 0.004 0.006 0.007 6 6.769 1.851 -0.031 1.644 1.898 1.666 -0.078 -0.137 -0.074 0.007 0.007 0.005 0.006 0.006 7 6.765 1.843 -0.028 1.641 1.922 1.654 -0.078 -0.142 -0.076 0.007 0.006 0.004 0.006 0.006 8 6.748 1.845 -0.026 1.635 1.905 1.647 -0.076 -0.137 -0.076 0.007 0.006 0.004 0.006 0.007 9 6.750 1.812 -0.018 1.733 1.727 1.741 -0.093 -0.082 -0.099 0.006 0.004 0.003 0.006 0.008 10 6.753 1.843 -0.026 1.662 1.908 1.630 -0.079 -0.139 -0.074 0.007 0.006 0.003 0.006 0.007 11 6.767 1.855 -0.032 1.664 1.898 1.639 -0.073 -0.137 -0.079 0.006 0.006 0.005 0.007 0.007 12 6.748 1.815 -0.019 1.724 1.730 1.743 -0.099 -0.084 -0.092 0.008 0.007 0.004 0.004 0.006 25 6.795 1.858 -0.040 1.762 1.738 1.750 -0.102 -0.104 -0.099 0.006 0.007 0.006 0.007 0.006 26 6.801 1.859 -0.041 1.752 1.761 1.746 -0.100 -0.110 -0.100 0.007 0.008 0.006 0.008 0.007 27 6.796 1.858 -0.040 1.758 1.745 1.746 -0.102 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.799 1.859 -0.041 1.750 1.759 1.747 -0.100 -0.109 -0.100 0.006 0.008 0.006 0.008 0.007 29 6.830 1.859 -0.046 1.787 1.744 1.770 -0.110 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.789 1.858 -0.039 1.749 1.738 1.754 -0.099 -0.104 -0.101 0.006 0.007 0.006 0.008 0.006 31 6.804 1.859 -0.042 1.753 1.764 1.745 -0.101 -0.110 -0.098 0.007 0.008 0.006 0.008 0.007 32 6.821 1.858 -0.045 1.773 1.739 1.775 -0.106 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 33 6.803 1.859 -0.041 1.753 1.764 1.744 -0.101 -0.110 -0.098 0.007 0.008 0.006 0.008 0.007 34 6.826 1.861 -0.046 1.778 1.736 1.778 -0.108 -0.099 -0.110 0.007 0.008 0.006 0.008 0.007 35 6.803 1.859 -0.042 1.753 1.757 1.750 -0.101 -0.110 -0.099 0.007 0.008 0.005 0.008 0.007 36 6.804 1.859 -0.042 1.747 1.767 1.748 -0.100 -0.110 -0.099 0.007 0.008 0.006 0.008 0.006 49 6.818 1.855 -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 6.820 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 6.832 1.854 -0.043 1.774 1.762 1.770 -0.107 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.818 1.855 -0.041 1.768 1.754 1.761 -0.104 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.830 1.854 -0.043 1.771 1.759 1.770 -0.106 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 54 6.819 1.855 -0.042 1.768 1.753 1.762 -0.104 -0.105 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.816 1.856 -0.041 1.759 1.759 1.762 -0.102 -0.108 -0.103 0.007 0.008 0.006 0.008 0.007 56 6.823 1.856 -0.043 1.766 1.761 1.765 -0.105 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 57 6.815 1.855 -0.041 1.759 1.758 1.762 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.829 1.856 -0.044 1.769 1.762 1.770 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 59 6.826 1.856 -0.043 1.765 1.763 1.766 -0.105 -0.108 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.831 1.855 -0.043 1.769 1.762 1.771 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.771 1.764 1.768 -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 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.768 -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 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.166 0.372 0.222 1.969 1.980 1.970 1.981 1.962 0.008 0.007 0.009 0.006 0.008 0.231 0.232 0.208 14 11.125 0.303 0.259 1.953 1.975 1.961 1.973 1.951 0.011 0.009 0.011 0.009 0.011 0.231 0.236 0.232 15 11.154 0.354 0.223 1.969 1.979 1.969 1.981 1.960 0.009 0.007 0.009 0.006 0.009 0.230 0.232 0.216 16 11.134 0.309 0.259 1.952 1.974 1.963 1.974 1.951 0.010 0.009 0.011 0.009 0.011 0.231 0.236 0.234 17 11.149 0.304 0.287 1.979 1.970 1.969 1.982 1.966 0.006 0.008 0.008 0.006 0.004 0.223 0.232 0.204 18 11.149 0.344 0.232 1.955 1.981 1.968 1.978 1.969 0.008 0.006 0.009 0.008 0.009 0.205 0.233 0.243 19 11.131 0.309 0.254 1.950 1.975 1.964 1.975 1.959 0.010 0.008 0.011 0.009 0.010 0.233 0.236 0.229 20 11.150 0.305 0.287 1.968 1.979 1.970 1.973 1.975 0.005 0.007 0.008 0.007 0.006 0.212 0.232 0.216 21 11.133 0.310 0.255 1.950 1.975 1.964 1.974 1.958 0.010 0.008 0.011 0.009 0.010 0.234 0.236 0.230 22 11.160 0.300 0.302 1.973 1.976 1.966 1.970 1.977 0.004 0.007 0.009 0.008 0.006 0.208 0.229 0.225 23 11.125 0.314 0.251 1.954 1.974 1.961 1.975 1.953 0.011 0.009 0.011 0.009 0.011 0.230 0.233 0.229 24 11.151 0.317 0.253 1.964 1.974 1.967 1.976 1.951 0.009 0.008 0.010 0.007 0.009 0.233 0.236 0.236 37 11.192 0.378 0.214 1.976 1.979 1.974 1.979 1.972 0.006 0.005 0.007 0.006 0.006 0.231 0.225 0.234 38 11.175 0.351 0.229 1.973 1.979 1.971 1.979 1.973 0.006 0.005 0.008 0.005 0.007 0.233 0.225 0.231 39 11.161 0.321 0.243 1.976 1.979 1.972 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.228 0.233 40 11.185 0.369 0.219 1.973 1.979 1.973 1.979 1.974 0.006 0.005 0.008 0.005 0.006 0.234 0.224 0.230 41 11.168 0.329 0.240 1.975 1.979 1.973 1.978 1.974 0.005 0.005 0.006 0.005 0.006 0.230 0.229 0.234 42 11.182 0.362 0.223 1.973 1.979 1.972 1.979 1.974 0.006 0.005 0.008 0.005 0.006 0.234 0.225 0.231 43 11.184 0.365 0.221 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.006 0.006 0.229 0.223 0.236 44 11.178 0.344 0.234 1.975 1.979 1.973 1.979 1.973 0.006 0.005 0.007 0.005 0.006 0.234 0.227 0.232 45 11.172 0.337 0.237 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.227 0.227 0.237 46 11.171 0.331 0.240 1.975 1.978 1.972 1.978 1.975 0.006 0.005 0.007 0.005 0.005 0.233 0.229 0.230 47 11.184 0.365 0.221 1.974 1.979 1.973 1.978 1.974 0.006 0.005 0.007 0.006 0.006 0.230 0.224 0.235 48 11.173 0.324 0.247 1.975 1.978 1.971 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.232 0.232 61 11.167 0.327 0.239 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.227 0.233 62 11.170 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 0.230 0.233 63 11.167 0.325 0.240 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.232 64 11.167 0.320 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.230 0.233 65 11.168 0.326 0.240 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 66 11.159 0.316 0.244 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.230 0.226 0.232 67 11.169 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.228 0.229 68 11.176 0.342 0.231 1.975 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.230 0.231 69 11.175 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 0.229 70 11.173 0.341 0.232 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.229 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 0.230 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 0.231 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.080 0.537 0.033 0.214 0.234 0.218 0.112 0.070 0.109 0.136 0.100 0.076 0.102 0.139 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 9. Mean atomic displacement = 0.0263 * Maximum dynamic memory allocated = 1331 MB siesta: ============================== Begin CG move = 29 ============================== outcoor: Atomic coordinates (fractional): 0.45444674 0.43084979 0.38328909 1 1 O 0.48402068 0.91615237 0.37495896 1 2 O 0.98534527 0.17163973 0.37525406 1 3 O 0.98222368 0.67269290 0.37833283 1 4 O 0.64869951 0.17141343 0.37510036 1 5 O 0.65487737 0.67370091 0.37726842 1 6 O 0.81606313 0.42179982 0.37650006 1 7 O 0.81693991 0.92317721 0.37438376 1 8 O 0.16140783 0.43270541 0.38032571 1 9 O 0.15093168 0.91669373 0.37506563 1 10 O 0.31714691 0.15996876 0.37750648 1 11 O 0.30951128 0.65122694 0.38149831 1 12 O 0.65009409 0.33833458 0.36791086 2 13 Zn 0.65159501 0.83775696 0.36574613 2 14 Zn 0.98379453 0.33867009 0.36808378 2 15 Zn 0.98323885 0.83755715 0.36624754 2 16 Zn 0.31637505 0.31640439 0.36222964 2 17 Zn 0.31734967 0.83191176 0.36813056 2 18 Zn 0.48515707 0.08327076 0.36575940 2 19 Zn 0.49804250 0.59576040 0.36274010 2 20 Zn 0.14906042 0.08369367 0.36583087 2 21 Zn 0.12848027 0.60638390 0.36017505 2 22 Zn 0.81753985 0.08954811 0.36582772 2 23 Zn 0.81837581 0.58807869 0.36622048 2 24 Zn 0.64778374 0.33182763 0.32445042 1 25 O 0.65054630 0.82832365 0.32229790 1 26 O 0.98686286 0.33198999 0.32446283 1 27 O 0.98474948 0.82805293 0.32289000 1 28 O 0.31715969 0.33050236 0.32181739 1 29 O 0.31765938 0.82513707 0.32446908 1 30 O 0.48329529 0.08112026 0.32206087 1 31 O 0.48353500 0.57942873 0.32210191 1 32 O 0.15218058 0.08088532 0.32212949 1 33 O 0.15008782 0.58215733 0.32046553 1 34 O 0.81749764 0.08134234 0.32203441 1 35 O 0.81645929 0.57998200 0.32264077 1 36 O 0.81765553 0.41138727 0.30992923 2 37 Zn 0.81802744 0.91291305 0.30951993 2 38 Zn 0.14916321 0.41201688 0.30864309 2 39 Zn 0.15216388 0.91202100 0.30975185 2 40 Zn 0.48561522 0.41187252 0.30869756 2 41 Zn 0.48284031 0.91237274 0.30968274 2 42 Zn 0.65062418 0.16425485 0.30919293 2 43 Zn 0.65198862 0.66296936 0.30791457 2 44 Zn 0.31765849 0.16169046 0.30765405 2 45 Zn 0.31865959 0.66435373 0.30743769 2 46 Zn 0.98472505 0.16449565 0.30934977 2 47 Zn 0.97692814 0.66422304 0.30756419 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 0.30825699 0.50541489 0.39392176 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 -6.9110 D Electric field for dipole correction = 0.000000 -0.000000 0.001910 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.0097 -117980.8108 -117980.8897 0.0661 -5.0546 Dipole moment in unit cell = -0.0000 0.0000 -5.9580 D Electric field for dipole correction = 0.000000 -0.000000 0.001647 Ry/Bohr/e siesta: 2 -117982.5756 -117980.8049 -117980.8814 1.1894 -4.6936 Dipole moment in unit cell = -0.0000 0.0000 -6.8260 D Electric field for dipole correction = 0.000000 -0.000000 0.001887 Ry/Bohr/e siesta: 3 -117980.9837 -117980.8285 -117980.8637 0.0587 -5.0453 Dipole moment in unit cell = -0.0000 0.0000 -6.8493 D Electric field for dipole correction = 0.000000 -0.000000 0.001893 Ry/Bohr/e siesta: 4 -117980.9827 -117980.8293 -117980.9119 0.0582 -5.0429 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: 5 -117980.9741 -117980.8441 -117980.9261 0.0502 -5.0177 Dipole moment in unit cell = -0.0000 0.0000 -7.2291 D Electric field for dipole correction = 0.000000 -0.000000 0.001998 Ry/Bohr/e siesta: 6 -117980.9760 -117980.8751 -117980.9552 0.0485 -4.9696 Dipole moment in unit cell = -0.0000 0.0000 -7.1531 D Electric field for dipole correction = 0.000000 -0.000000 0.001977 Ry/Bohr/e siesta: 7 -117980.9717 -117980.8856 -117980.9616 0.0257 -4.9689 Dipole moment in unit cell = -0.0000 0.0000 -7.0343 D Electric field for dipole correction = 0.000000 -0.000000 0.001944 Ry/Bohr/e siesta: 8 -117980.9695 -117980.8941 -117980.9723 0.0228 -4.9863 Dipole moment in unit cell = -0.0000 0.0000 -6.9343 D Electric field for dipole correction = 0.000000 -0.000000 0.001917 Ry/Bohr/e siesta: 9 -117980.9686 -117980.9032 -117980.9814 0.0205 -5.0010 Dipole moment in unit cell = -0.0000 0.0000 -6.8789 D Electric field for dipole correction = 0.000000 -0.000000 0.001901 Ry/Bohr/e siesta: 10 -117980.9704 -117980.9274 -117981.0060 0.0161 -5.0116 Dipole moment in unit cell = -0.0000 0.0000 -6.8641 D Electric field for dipole correction = 0.000000 -0.000000 0.001897 Ry/Bohr/e siesta: 11 -117980.9699 -117980.9306 -117981.0086 0.0094 -5.0133 Dipole moment in unit cell = -0.0000 0.0000 -6.8221 D Electric field for dipole correction = 0.000000 -0.000000 0.001886 Ry/Bohr/e siesta: 12 -117980.9664 -117980.9442 -117981.0226 0.0168 -5.0247 Dipole moment in unit cell = -0.0000 0.0000 -6.7808 D Electric field for dipole correction = 0.000000 -0.000000 0.001874 Ry/Bohr/e siesta: 13 -117980.9660 -117980.9476 -117981.0266 0.0138 -5.0314 Dipole moment in unit cell = -0.0000 0.0000 -6.8637 D Electric field for dipole correction = 0.000000 -0.000000 0.001897 Ry/Bohr/e siesta: 14 -117980.9647 -117980.9517 -117981.0317 0.0058 -5.0233 Dipole moment in unit cell = -0.0000 0.0000 -6.8855 D Electric field for dipole correction = 0.000000 -0.000000 0.001903 Ry/Bohr/e siesta: 15 -117980.9647 -117980.9528 -117981.0317 0.0052 -5.0213 Dipole moment in unit cell = -0.0000 0.0000 -6.8974 D Electric field for dipole correction = 0.000000 -0.000000 0.001906 Ry/Bohr/e siesta: 16 -117980.9644 -117980.9553 -117981.0339 0.0026 -5.0203 Dipole moment in unit cell = -0.0000 0.0000 -6.8920 D Electric field for dipole correction = 0.000000 -0.000000 0.001905 Ry/Bohr/e siesta: 17 -117980.9641 -117980.9556 -117981.0341 0.0032 -5.0214 Dipole moment in unit cell = -0.0000 0.0000 -6.8869 D Electric field for dipole correction = 0.000000 -0.000000 0.001904 Ry/Bohr/e siesta: 18 -117980.9639 -117980.9560 -117981.0346 0.0023 -5.0229 Dipole moment in unit cell = -0.0000 0.0000 -6.9040 D Electric field for dipole correction = 0.000000 -0.000000 0.001908 Ry/Bohr/e siesta: 19 -117980.9639 -117980.9563 -117981.0351 0.0015 -5.0207 Dipole moment in unit cell = -0.0000 0.0000 -6.9020 D Electric field for dipole correction = 0.000000 -0.000000 0.001908 Ry/Bohr/e siesta: 20 -117980.9638 -117980.9580 -117981.0367 0.0019 -5.0202 Dipole moment in unit cell = -0.0000 0.0000 -6.9034 D Electric field for dipole correction = 0.000000 -0.000000 0.001908 Ry/Bohr/e siesta: 21 -117980.9638 -117980.9587 -117981.0374 0.0012 -5.0198 Dipole moment in unit cell = -0.0000 0.0000 -6.9009 D Electric field for dipole correction = 0.000000 -0.000000 0.001907 Ry/Bohr/e siesta: 22 -117980.9638 -117980.9595 -117981.0382 0.0012 -5.0202 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: 23 -117980.9638 -117980.9601 -117981.0388 0.0011 -5.0204 Dipole moment in unit cell = -0.0000 0.0000 -6.9003 D Electric field for dipole correction = 0.000000 -0.000000 0.001907 Ry/Bohr/e siesta: 24 -117980.9637 -117980.9609 -117981.0396 0.0010 -5.0195 Dipole moment in unit cell = -0.0000 0.0000 -6.8997 D Electric field for dipole correction = 0.000000 -0.000000 0.001907 Ry/Bohr/e siesta: 25 -117980.9637 -117980.9610 -117981.0398 0.0010 -5.0196 Dipole moment in unit cell = -0.0000 0.0000 -6.8993 D Electric field for dipole correction = 0.000000 -0.000000 0.001907 Ry/Bohr/e siesta: 26 -117980.9637 -117980.9619 -117981.0407 0.0009 -5.0197 Dipole moment in unit cell = -0.0000 0.0000 -6.8988 D Electric field for dipole correction = 0.000000 -0.000000 0.001907 Ry/Bohr/e siesta: 27 -117980.9637 -117980.9620 -117981.0407 0.0008 -5.0197 Dipole moment in unit cell = -0.0000 0.0000 -6.8957 D Electric field for dipole correction = 0.000000 -0.000000 0.001906 Ry/Bohr/e siesta: 28 -117980.9638 -117980.9624 -117981.0412 0.0003 -5.0199 Dipole moment in unit cell = -0.0000 0.0000 -6.8962 D Electric field for dipole correction = 0.000000 -0.000000 0.001906 Ry/Bohr/e siesta: E_KS(eV) = -117980.9624 siesta: Atomic forces (eV/Ang): 1 0.673087 -0.258474 -0.246217 2 -0.107178 -0.048941 0.141643 3 0.110697 -0.134778 0.116634 4 -0.823297 0.371400 0.455658 5 -0.120240 -0.064832 0.113601 6 -0.233168 -0.264007 0.106940 7 -0.062945 0.144332 0.110584 8 0.050435 -0.099526 0.021393 9 0.390106 -0.007055 0.112151 10 0.100143 -0.036926 0.147988 11 0.010511 0.366784 0.061569 12 0.273280 0.326908 0.041490 13 0.039577 0.007795 -0.041071 14 0.223993 -0.031247 -0.082049 15 0.089497 0.084899 -0.088447 16 -0.253991 0.009620 -0.024026 17 -0.025731 -0.142983 0.104143 18 0.027361 -0.153409 -0.144199 19 -0.067299 -0.128448 -0.020594 20 0.213830 0.278498 -0.061667 21 0.112955 -0.091055 -0.051936 22 0.690200 -0.612104 -0.493129 23 -0.016931 -0.043028 -0.123738 24 -0.048097 0.063228 0.064310 25 0.015535 0.019803 0.012183 26 -0.009769 -0.003057 0.032549 27 -0.042894 0.013763 -0.025889 28 0.006330 0.006722 -0.019497 29 0.039929 -0.021236 -0.008808 30 0.002498 -0.034949 0.008952 31 0.010042 -0.018235 0.053736 32 -0.070583 0.066937 0.004748 33 -0.033492 -0.011630 0.041629 34 0.025203 -0.043970 -0.060670 35 0.015115 0.009336 0.076985 36 -0.031681 -0.025724 0.047987 37 -0.003307 0.046976 -0.001805 38 -0.017061 0.014123 -0.003329 39 -0.003402 0.057504 0.087528 40 -0.030927 0.025406 0.004113 41 -0.019468 0.035743 0.010877 42 0.029900 -0.005134 0.016986 43 0.002559 0.007146 -0.048384 44 -0.014492 0.025411 -0.021658 45 -0.011881 0.005335 -0.012476 46 -0.038782 0.001415 -0.012100 47 0.005133 0.015428 -0.090898 48 -0.027331 -0.014168 -0.030136 49 -0.007070 -0.017513 0.474105 50 0.010913 -0.067044 0.198832 51 0.023193 0.013579 0.016521 52 0.065959 -0.070333 0.348450 53 -0.017018 0.035520 0.076277 54 -0.075409 -0.068436 0.310928 55 -0.033196 0.085984 0.511061 56 -0.028897 -0.049526 0.245074 57 0.025166 0.075012 0.453251 58 -0.023414 -0.018353 0.000080 59 0.002322 0.069442 0.110013 60 0.037672 -0.011294 0.084405 61 -0.006028 0.038142 0.132695 62 -0.019481 -0.039372 -0.015688 63 0.078698 0.008103 0.072684 64 0.034629 0.014026 -0.054946 65 -0.064206 0.005217 0.083254 66 -0.020239 0.003005 0.016658 67 -0.015580 -0.060852 -0.132447 68 -0.002962 0.069248 -0.129120 69 -0.044165 -0.109506 -0.098060 70 -0.010517 0.062863 -0.072046 71 0.061314 -0.105522 -0.111346 72 0.018090 0.059146 -0.051397 73 0.000179 -0.001230 -0.059872 74 -0.001001 0.012464 -0.010646 75 -0.007108 0.003163 -0.037350 76 -0.002511 0.008445 0.005235 77 0.011419 0.002155 -0.043656 78 0.006945 0.011126 0.000427 79 0.002365 0.011658 0.028395 80 0.000155 -0.018951 0.014728 81 0.006964 0.019201 -0.004238 82 0.005304 -0.015783 0.011184 83 -0.006856 0.018495 0.005921 84 -0.003419 -0.017435 0.019820 85 -0.005009 0.030359 0.103976 86 -0.003591 0.042709 0.076740 87 -0.003018 0.030841 0.093182 88 -0.002488 0.044050 0.076438 89 0.005936 0.027799 0.109457 90 0.003145 0.041172 0.084125 91 -0.008039 -0.026652 -0.105236 92 -0.002397 -0.009519 -0.106742 93 0.001555 -0.028066 -0.104010 94 0.001401 -0.006806 -0.104007 95 0.005542 -0.027383 -0.115157 96 0.000420 -0.005384 -0.104233 97 0.000376 0.024588 0.155091 98 0.000880 0.019230 0.161116 99 0.001196 0.023921 0.152309 100 0.001344 0.019978 0.160164 101 -0.001071 0.022869 0.152545 102 -0.000714 0.019573 0.160418 103 0.001983 -0.015224 0.015390 104 0.002030 -0.021388 0.014336 105 -0.002695 -0.014938 0.016086 106 -0.001538 -0.019538 0.013641 107 0.001117 -0.013576 0.017566 108 0.000656 -0.018892 0.016846 109 0.001253 -0.170246 -0.168026 110 0.000982 -0.169118 -0.172599 111 -0.001447 -0.169381 -0.168071 112 -0.000835 -0.168407 -0.172386 113 -0.000847 -0.168540 -0.168029 114 -0.001058 -0.169855 -0.172131 115 -0.001667 0.066988 -0.202447 116 -0.001969 0.072389 -0.203330 117 0.000784 0.066865 -0.201494 118 0.000171 0.070416 -0.204297 119 0.000576 0.064770 -0.204865 120 -0.000061 0.071709 -0.203273 121 -0.000497 0.067712 -0.342218 122 -0.000472 0.065871 -0.338821 123 -0.000024 0.068755 -0.337102 124 0.000287 0.066770 -0.335773 125 0.000378 0.067201 -0.350113 126 0.000329 0.064476 -0.350152 127 -0.000064 -0.029881 -0.205335 128 -0.000020 -0.030626 -0.207527 129 0.000028 -0.030726 -0.210269 130 -0.000020 -0.031111 -0.209715 131 0.000054 -0.028735 -0.197029 132 -0.000020 -0.029027 -0.195926 133 -0.901574 -0.230394 -0.185194 ---------------------------------------- Tot 0.137469 -0.807962 -2.083245 ---------------------------------------- Max 0.901574 Res 0.142155 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.901574 constrained Stress-tensor-Voigt (kbar): -20.84 -19.98 -10.48 0.16 -0.34 0.27 (Free)E + p*V (eV/cell) -117924.4578 Target enthalpy (eV/cell) -117981.0412 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 1.821 -0.022 1.734 1.727 1.755 -0.095 -0.082 -0.107 0.007 0.005 0.004 0.007 0.008 2 6.756 1.844 -0.027 1.665 1.910 1.628 -0.080 -0.139 -0.073 0.007 0.006 0.004 0.006 0.007 3 6.750 1.845 -0.027 1.641 1.908 1.646 -0.075 -0.139 -0.078 0.006 0.006 0.004 0.006 0.007 4 6.764 1.862 -0.034 1.650 1.868 1.671 -0.079 -0.133 -0.073 0.007 0.007 0.006 0.007 0.006 5 6.751 1.845 -0.027 1.641 1.910 1.645 -0.074 -0.139 -0.078 0.006 0.006 0.004 0.006 0.007 6 6.758 1.855 -0.031 1.639 1.890 1.663 -0.077 -0.136 -0.075 0.006 0.007 0.005 0.006 0.006 7 6.763 1.844 -0.028 1.640 1.921 1.654 -0.078 -0.142 -0.075 0.007 0.006 0.004 0.006 0.006 8 6.740 1.846 -0.025 1.633 1.896 1.648 -0.075 -0.136 -0.076 0.007 0.006 0.004 0.006 0.007 9 6.745 1.812 -0.017 1.736 1.731 1.730 -0.094 -0.082 -0.097 0.006 0.004 0.003 0.006 0.007 10 6.756 1.843 -0.026 1.664 1.909 1.631 -0.080 -0.140 -0.074 0.007 0.006 0.004 0.006 0.007 11 6.752 1.859 -0.032 1.662 1.885 1.632 -0.073 -0.135 -0.077 0.006 0.006 0.005 0.007 0.007 12 6.776 1.820 -0.025 1.760 1.738 1.745 -0.111 -0.086 -0.096 0.009 0.008 0.004 0.004 0.006 25 6.795 1.858 -0.040 1.761 1.738 1.749 -0.102 -0.104 -0.098 0.006 0.007 0.006 0.007 0.006 26 6.799 1.859 -0.041 1.752 1.758 1.746 -0.100 -0.109 -0.100 0.006 0.008 0.006 0.008 0.007 27 6.797 1.858 -0.040 1.758 1.745 1.748 -0.102 -0.106 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.799 1.859 -0.041 1.752 1.757 1.747 -0.101 -0.109 -0.100 0.006 0.008 0.006 0.008 0.007 29 6.829 1.859 -0.046 1.786 1.743 1.770 -0.110 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.790 1.858 -0.039 1.752 1.738 1.753 -0.099 -0.104 -0.101 0.006 0.007 0.006 0.008 0.006 31 6.803 1.859 -0.042 1.754 1.762 1.745 -0.101 -0.110 -0.098 0.007 0.008 0.006 0.008 0.006 32 6.820 1.859 -0.045 1.774 1.736 1.776 -0.106 -0.101 -0.107 0.007 0.008 0.006 0.008 0.007 33 6.802 1.859 -0.041 1.753 1.762 1.745 -0.101 -0.109 -0.098 0.007 0.008 0.006 0.008 0.006 34 6.826 1.860 -0.046 1.778 1.744 1.773 -0.108 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 35 6.802 1.860 -0.042 1.752 1.757 1.749 -0.100 -0.109 -0.099 0.007 0.008 0.005 0.008 0.007 36 6.803 1.859 -0.042 1.748 1.763 1.749 -0.100 -0.109 -0.099 0.007 0.008 0.006 0.008 0.006 49 6.816 1.855 -0.041 1.763 1.754 1.763 -0.103 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 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 6.830 1.854 -0.043 1.772 1.760 1.769 -0.107 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.817 1.855 -0.041 1.768 1.753 1.761 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.830 1.854 -0.043 1.771 1.759 1.770 -0.106 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 54 6.818 1.855 -0.041 1.768 1.753 1.762 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.813 1.855 -0.041 1.757 1.759 1.760 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.824 1.856 -0.043 1.766 1.760 1.765 -0.105 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 57 6.812 1.855 -0.041 1.757 1.758 1.760 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.827 1.856 -0.043 1.768 1.761 1.769 -0.106 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.826 1.856 -0.043 1.766 1.762 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.829 1.855 -0.043 1.768 1.761 1.770 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.165 0.370 0.222 1.969 1.980 1.970 1.981 1.961 0.008 0.007 0.009 0.006 0.008 0.232 0.232 0.208 14 11.127 0.302 0.261 1.953 1.974 1.961 1.973 1.950 0.011 0.009 0.011 0.009 0.011 0.232 0.237 0.233 15 11.150 0.350 0.224 1.969 1.979 1.969 1.981 1.959 0.009 0.007 0.009 0.006 0.009 0.230 0.232 0.216 16 11.133 0.305 0.261 1.953 1.974 1.963 1.973 1.951 0.010 0.009 0.011 0.009 0.011 0.231 0.237 0.235 17 11.154 0.313 0.283 1.979 1.970 1.969 1.982 1.968 0.006 0.008 0.008 0.006 0.004 0.224 0.231 0.203 18 11.150 0.345 0.231 1.956 1.982 1.968 1.979 1.969 0.008 0.006 0.009 0.008 0.009 0.203 0.232 0.244 19 11.136 0.315 0.251 1.951 1.975 1.964 1.974 1.959 0.010 0.008 0.011 0.009 0.010 0.233 0.235 0.230 20 11.154 0.309 0.287 1.970 1.979 1.970 1.973 1.976 0.005 0.006 0.008 0.007 0.006 0.209 0.232 0.218 21 11.137 0.315 0.252 1.951 1.975 1.964 1.974 1.958 0.010 0.009 0.011 0.009 0.010 0.234 0.236 0.230 22 11.142 0.272 0.315 1.971 1.976 1.968 1.968 1.975 0.004 0.007 0.008 0.007 0.006 0.211 0.230 0.223 23 11.125 0.313 0.252 1.952 1.974 1.961 1.975 1.953 0.011 0.009 0.011 0.009 0.011 0.231 0.234 0.230 24 11.154 0.320 0.250 1.965 1.974 1.968 1.976 1.952 0.009 0.008 0.010 0.007 0.009 0.233 0.236 0.235 37 11.194 0.380 0.213 1.976 1.979 1.974 1.978 1.972 0.006 0.005 0.007 0.006 0.006 0.231 0.225 0.234 38 11.175 0.352 0.228 1.973 1.979 1.971 1.979 1.974 0.006 0.005 0.008 0.005 0.007 0.233 0.224 0.231 39 11.165 0.331 0.237 1.975 1.979 1.973 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.227 0.232 40 11.187 0.373 0.217 1.973 1.979 1.973 1.979 1.974 0.006 0.005 0.008 0.005 0.006 0.234 0.224 0.230 41 11.171 0.334 0.237 1.976 1.979 1.973 1.978 1.975 0.005 0.005 0.006 0.005 0.006 0.230 0.229 0.233 42 11.184 0.367 0.220 1.973 1.979 1.972 1.979 1.974 0.006 0.005 0.008 0.005 0.006 0.234 0.225 0.231 43 11.188 0.373 0.217 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.229 0.223 0.235 44 11.179 0.346 0.233 1.975 1.978 1.973 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.228 0.232 45 11.172 0.338 0.237 1.974 1.979 1.972 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.227 0.227 0.236 46 11.172 0.336 0.236 1.976 1.979 1.973 1.978 1.975 0.005 0.005 0.007 0.005 0.006 0.233 0.228 0.231 47 11.188 0.372 0.218 1.974 1.979 1.973 1.979 1.975 0.006 0.005 0.008 0.005 0.006 0.230 0.223 0.235 48 11.176 0.329 0.244 1.975 1.979 1.972 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.231 0.232 61 11.168 0.329 0.238 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.227 0.233 62 11.170 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 0.231 0.233 63 11.168 0.326 0.240 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 64 11.166 0.320 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.230 0.229 0.232 65 11.168 0.327 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 66 11.161 0.318 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.230 0.227 0.232 67 11.168 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.228 0.229 68 11.176 0.343 0.231 1.975 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.230 0.231 69 11.176 0.344 0.230 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.232 0.230 0.229 70 11.173 0.341 0.232 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 71 11.176 0.344 0.230 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.232 0.230 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 0.231 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.038 0.510 0.035 0.211 0.230 0.216 0.108 0.072 0.109 0.135 0.098 0.075 0.103 0.138 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1334 MB siesta: ============================== Begin CG move = 30 ============================== outcoor: Atomic coordinates (fractional): 0.45455428 0.43097856 0.38332467 1 1 O 0.48400898 0.91674773 0.37484509 1 2 O 0.98555166 0.17129769 0.37518278 1 3 O 0.98140690 0.67279870 0.37834851 1 4 O 0.64857584 0.17116990 0.37496501 1 5 O 0.65424459 0.67323943 0.37692398 1 6 O 0.81601656 0.42209264 0.37622296 1 7 O 0.81687181 0.92295977 0.37427503 1 8 O 0.16085983 0.43186746 0.38061666 1 9 O 0.15102277 0.91720147 0.37495587 1 10 O 0.31718336 0.16057201 0.37713534 1 11 O 0.31014456 0.65304821 0.38181825 1 12 O 0.65018216 0.33821404 0.36772398 2 13 Zn 0.65198410 0.83764881 0.36568321 2 14 Zn 0.98393489 0.33870297 0.36796560 2 15 Zn 0.98274989 0.83759318 0.36626629 2 16 Zn 0.31597230 0.31633540 0.36227459 2 17 Zn 0.31746887 0.83233217 0.36811110 2 18 Zn 0.48502183 0.08380237 0.36569061 2 19 Zn 0.49843613 0.59502972 0.36281461 2 20 Zn 0.14943350 0.08407367 0.36575526 2 21 Zn 0.13023050 0.60548858 0.35980993 2 22 Zn 0.81747957 0.08927562 0.36565939 2 23 Zn 0.81822736 0.58827911 0.36616094 2 24 Zn 0.64765247 0.33165952 0.32431826 1 25 O 0.65047854 0.82835126 0.32219739 1 26 O 0.98691826 0.33178142 0.32429693 1 27 O 0.98492044 0.82795226 0.32284966 1 28 O 0.31734293 0.33065925 0.32185906 1 29 O 0.31760548 0.82488875 0.32439373 1 30 O 0.48344812 0.08101177 0.32193648 1 31 O 0.48356502 0.57922296 0.32213343 1 32 O 0.15207401 0.08083840 0.32198777 1 33 O 0.15037022 0.58145875 0.32016555 1 34 O 0.81748517 0.08142903 0.32190949 1 35 O 0.81663220 0.58007553 0.32249834 1 36 O 0.81763334 0.41155367 0.30986537 2 37 Zn 0.81804832 0.91285938 0.30948543 2 38 Zn 0.14938040 0.41169818 0.30854015 2 39 Zn 0.15199369 0.91204753 0.30970901 2 40 Zn 0.48549298 0.41189942 0.30868838 2 41 Zn 0.48299159 0.91238109 0.30964117 2 42 Zn 0.65058676 0.16414901 0.30901177 2 43 Zn 0.65207310 0.66299642 0.30793041 2 44 Zn 0.31769351 0.16181291 0.30769581 2 45 Zn 0.31969725 0.66446695 0.30736191 2 46 Zn 0.98476717 0.16423021 0.30918431 2 47 Zn 0.97703750 0.66442005 0.30748230 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 0.30598130 0.50557701 0.39403628 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 -6.7558 D Electric field for dipole correction = 0.000000 -0.000000 0.001867 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.0033 -117981.0421 -117981.1209 0.0405 -5.0080 Dipole moment in unit cell = -0.0000 0.0000 -10.0371 D Electric field for dipole correction = 0.000000 -0.000000 0.002774 Ry/Bohr/e siesta: 2 -117981.9004 -117980.8683 -117980.9501 0.3467 -4.4801 Dipole moment in unit cell = -0.0000 0.0000 -7.1483 D Electric field for dipole correction = 0.000000 -0.000000 0.001976 Ry/Bohr/e siesta: 3 -117981.0098 -117981.0308 -117981.1021 0.0387 -4.9776 Dipole moment in unit cell = -0.0000 0.0000 -7.0829 D Electric field for dipole correction = 0.000000 -0.000000 0.001958 Ry/Bohr/e siesta: 4 -117981.0059 -117981.0325 -117981.1072 0.0387 -4.9842 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: 5 -117981.0069 -117981.0288 -117981.1042 0.0358 -4.9884 Dipole moment in unit cell = -0.0000 0.0000 -6.7825 D Electric field for dipole correction = 0.000000 -0.000000 0.001875 Ry/Bohr/e siesta: 6 -117980.9988 -117981.0201 -117981.0947 0.0248 -5.0340 Dipole moment in unit cell = -0.0000 0.0000 -6.8524 D Electric field for dipole correction = 0.000000 -0.000000 0.001894 Ry/Bohr/e siesta: 7 -117981.0006 -117981.0137 -117981.0925 0.0246 -5.0315 Dipole moment in unit cell = -0.0000 0.0000 -6.8000 D Electric field for dipole correction = 0.000000 -0.000000 0.001880 Ry/Bohr/e siesta: 8 -117980.9988 -117980.9999 -117981.0769 0.0117 -5.0403 Dipole moment in unit cell = -0.0000 0.0000 -6.8362 D Electric field for dipole correction = 0.000000 -0.000000 0.001890 Ry/Bohr/e siesta: 9 -117980.9981 -117980.9986 -117981.0788 0.0090 -5.0354 Dipole moment in unit cell = -0.0000 0.0000 -6.9438 D Electric field for dipole correction = 0.000000 -0.000000 0.001919 Ry/Bohr/e siesta: 10 -117980.9963 -117980.9921 -117981.0716 0.0052 -5.0155 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 -117980.9958 -117980.9919 -117981.0704 0.0063 -5.0144 Dipole moment in unit cell = -0.0000 0.0000 -6.9154 D Electric field for dipole correction = 0.000000 -0.000000 0.001911 Ry/Bohr/e siesta: 12 -117980.9946 -117980.9911 -117981.0698 0.0071 -5.0142 Dipole moment in unit cell = -0.0000 0.0000 -6.9301 D Electric field for dipole correction = 0.000000 -0.000000 0.001915 Ry/Bohr/e siesta: 13 -117980.9948 -117980.9908 -117981.0699 0.0057 -5.0125 Dipole moment in unit cell = -0.0000 0.0000 -6.8953 D Electric field for dipole correction = 0.000000 -0.000000 0.001906 Ry/Bohr/e siesta: 14 -117980.9946 -117980.9910 -117981.0696 0.0020 -5.0143 Dipole moment in unit cell = -0.0000 0.0000 -6.8913 D Electric field for dipole correction = 0.000000 -0.000000 0.001905 Ry/Bohr/e siesta: 15 -117980.9946 -117980.9912 -117981.0699 0.0017 -5.0147 Dipole moment in unit cell = -0.0000 0.0000 -6.8789 D Electric field for dipole correction = 0.000000 -0.000000 0.001901 Ry/Bohr/e siesta: 16 -117980.9946 -117980.9916 -117981.0704 0.0012 -5.0160 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: 17 -117980.9946 -117980.9918 -117981.0706 0.0009 -5.0163 Dipole moment in unit cell = -0.0000 0.0000 -6.8797 D Electric field for dipole correction = 0.000000 -0.000000 0.001902 Ry/Bohr/e siesta: 18 -117980.9945 -117980.9922 -117981.0710 0.0007 -5.0160 Dipole moment in unit cell = -0.0000 0.0000 -6.8787 D Electric field for dipole correction = 0.000000 -0.000000 0.001901 Ry/Bohr/e siesta: 19 -117980.9945 -117980.9923 -117981.0711 0.0006 -5.0161 Dipole moment in unit cell = -0.0000 0.0000 -6.8778 D Electric field for dipole correction = 0.000000 -0.000000 0.001901 Ry/Bohr/e siesta: 20 -117980.9945 -117980.9928 -117981.0716 0.0005 -5.0165 Dipole moment in unit cell = -0.0000 0.0000 -6.8768 D Electric field for dipole correction = 0.000000 -0.000000 0.001901 Ry/Bohr/e siesta: E_KS(eV) = -117980.9928 siesta: Atomic forces (eV/Ang): 1 0.314625 -0.098647 -0.171485 2 -0.032426 -0.081319 0.112175 3 0.050800 -0.054981 0.100135 4 -0.302593 0.138908 0.179272 5 -0.057075 0.001069 0.111936 6 -0.087445 -0.112656 0.146588 7 -0.055360 0.075511 0.138824 8 0.032378 -0.038434 0.055731 9 0.299329 0.034623 0.015364 10 0.028394 -0.076359 0.118653 11 0.010812 0.226483 0.153659 12 0.163097 -0.110779 0.039817 13 0.025345 0.001514 0.029534 14 0.067552 -0.002361 -0.061840 15 0.012739 0.010480 -0.078037 16 -0.070135 -0.022457 -0.025694 17 0.064955 0.058945 0.067088 18 0.011794 -0.122788 -0.151235 19 -0.035837 -0.127924 -0.036800 20 0.011994 0.218304 -0.052838 21 0.048484 -0.090474 -0.066852 22 0.102807 -0.185494 -0.223544 23 0.004500 0.008909 -0.059347 24 -0.006716 0.037817 0.019414 25 0.031465 0.024582 0.025503 26 0.009029 -0.003206 0.055116 27 -0.038173 0.017685 0.019728 28 -0.016660 0.018662 -0.006285 29 0.010761 -0.032900 -0.011960 30 0.004059 -0.003081 0.028247 31 -0.001708 -0.000960 0.075585 32 -0.050761 0.077187 0.003678 33 -0.018170 -0.003752 0.073092 34 0.033360 0.045892 -0.017956 35 0.012343 -0.005856 0.093202 36 -0.028806 -0.028222 0.069639 37 -0.000788 0.006652 0.018778 38 -0.008679 0.014399 0.017039 39 -0.016565 0.050623 0.069762 40 0.006874 0.004853 0.021388 41 0.000322 0.031430 -0.000803 42 -0.012815 -0.013026 0.040460 43 0.013397 0.012050 0.017608 44 -0.034499 0.010611 -0.023289 45 -0.009140 -0.006163 -0.031568 46 -0.158752 -0.024393 0.030649 47 -0.002944 0.023100 -0.009657 48 -0.017946 -0.028434 0.012175 49 -0.007585 -0.020202 0.445312 50 0.013305 -0.064855 0.182640 51 0.025614 0.006784 -0.036762 52 0.063323 -0.071396 0.326238 53 -0.019047 0.035804 0.066542 54 -0.074652 -0.069243 0.288206 55 -0.030178 0.086294 0.468382 56 -0.032680 -0.050240 0.241156 57 0.022398 0.074256 0.410495 58 -0.020600 -0.014731 -0.039211 59 0.002313 0.074429 0.114909 60 0.041422 -0.010402 0.051484 61 -0.005090 0.032488 0.125604 62 -0.023248 -0.038420 -0.015229 63 0.068809 0.005498 0.071869 64 0.040107 0.012969 -0.059934 65 -0.055211 0.003318 0.082585 66 -0.019904 0.002936 0.019840 67 -0.013698 -0.064469 -0.136968 68 -0.003255 0.072461 -0.129959 69 -0.044897 -0.104723 -0.101214 70 -0.009483 0.063505 -0.076130 71 0.060102 -0.098233 -0.113671 72 0.016795 0.055812 -0.051363 73 0.000018 -0.000133 -0.056802 74 -0.000362 0.012116 -0.010613 75 -0.005786 0.003638 -0.036343 76 -0.002777 0.008129 0.004981 77 0.010327 0.002483 -0.042987 78 0.006993 0.011134 0.002115 79 0.002325 0.012092 0.027549 80 -0.000075 -0.019136 0.015066 81 0.006662 0.018407 -0.002463 82 0.005067 -0.015661 0.011289 83 -0.006517 0.017326 0.007839 84 -0.003030 -0.016723 0.019463 85 -0.004281 0.030303 0.102247 86 -0.004040 0.042957 0.076162 87 -0.003114 0.031266 0.093612 88 -0.001914 0.044087 0.075743 89 0.005267 0.027733 0.107356 90 0.002982 0.041186 0.084566 91 -0.007248 -0.026918 -0.105686 92 -0.002400 -0.009649 -0.106855 93 0.001512 -0.027392 -0.104525 94 0.001264 -0.007827 -0.104395 95 0.004795 -0.027060 -0.115333 96 0.000551 -0.005758 -0.104319 97 0.000367 0.024552 0.155089 98 0.000756 0.019209 0.161153 99 0.001036 0.023971 0.152634 100 0.001445 0.019908 0.160206 101 -0.000935 0.022941 0.152882 102 -0.000663 0.019553 0.160298 103 0.002007 -0.015374 0.015610 104 0.002074 -0.021235 0.014451 105 -0.002583 -0.015036 0.016081 106 -0.001547 -0.019519 0.013649 107 0.000949 -0.013584 0.017729 108 0.000611 -0.018882 0.016832 109 0.001145 -0.170323 -0.168161 110 0.001029 -0.169107 -0.172613 111 -0.001321 -0.169480 -0.168177 112 -0.000808 -0.168367 -0.172554 113 -0.000837 -0.168624 -0.168301 114 -0.001098 -0.169778 -0.172171 115 -0.001625 0.067037 -0.202614 116 -0.001913 0.072398 -0.203377 117 0.000708 0.066958 -0.201658 118 0.000116 0.070388 -0.204299 119 0.000634 0.064782 -0.204845 120 -0.000041 0.071757 -0.203327 121 -0.000482 0.067733 -0.342121 122 -0.000477 0.065917 -0.338752 123 -0.000021 0.068773 -0.336971 124 0.000313 0.066815 -0.335688 125 0.000330 0.067242 -0.350011 126 0.000319 0.064497 -0.350082 127 -0.000061 -0.029907 -0.205467 128 -0.000024 -0.030639 -0.207667 129 0.000026 -0.030750 -0.210402 130 -0.000019 -0.031119 -0.209855 131 0.000050 -0.028759 -0.197161 132 -0.000019 -0.029040 -0.196070 133 -0.331733 -0.078375 -0.280258 ---------------------------------------- Tot -0.024191 -0.491603 -1.862853 ---------------------------------------- Max 0.468382 Res 0.102386 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.331733 constrained Stress-tensor-Voigt (kbar): -20.71 -20.02 -10.60 -0.04 -0.30 0.01 (Free)E + p*V (eV/cell) -117924.4574 Target enthalpy (eV/cell) -117981.0716 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 1.821 -0.020 1.730 1.726 1.744 -0.094 -0.083 -0.103 0.007 0.005 0.004 0.006 0.008 2 6.755 1.844 -0.027 1.665 1.909 1.628 -0.080 -0.139 -0.073 0.007 0.006 0.004 0.006 0.007 3 6.749 1.845 -0.027 1.642 1.906 1.646 -0.075 -0.139 -0.077 0.006 0.006 0.004 0.006 0.007 4 6.758 1.864 -0.034 1.646 1.867 1.669 -0.078 -0.133 -0.074 0.007 0.007 0.006 0.007 0.006 5 6.752 1.845 -0.027 1.642 1.910 1.646 -0.074 -0.139 -0.078 0.006 0.006 0.004 0.006 0.007 6 6.763 1.853 -0.031 1.641 1.894 1.664 -0.077 -0.137 -0.074 0.007 0.007 0.005 0.006 0.006 7 6.764 1.843 -0.028 1.641 1.922 1.654 -0.078 -0.142 -0.076 0.007 0.006 0.004 0.006 0.006 8 6.743 1.846 -0.026 1.634 1.900 1.648 -0.075 -0.136 -0.076 0.007 0.006 0.004 0.006 0.007 9 6.747 1.811 -0.017 1.735 1.729 1.735 -0.093 -0.082 -0.098 0.006 0.004 0.003 0.006 0.007 10 6.755 1.843 -0.026 1.663 1.908 1.630 -0.079 -0.139 -0.074 0.007 0.006 0.004 0.006 0.007 11 6.759 1.857 -0.032 1.663 1.891 1.635 -0.073 -0.136 -0.078 0.006 0.006 0.005 0.007 0.007 12 6.764 1.818 -0.022 1.744 1.735 1.745 -0.106 -0.085 -0.094 0.008 0.007 0.004 0.004 0.006 25 6.795 1.858 -0.040 1.761 1.738 1.749 -0.102 -0.104 -0.099 0.006 0.007 0.006 0.007 0.006 26 6.800 1.859 -0.041 1.752 1.759 1.746 -0.100 -0.109 -0.100 0.007 0.008 0.006 0.008 0.007 27 6.796 1.858 -0.040 1.758 1.745 1.747 -0.102 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.799 1.859 -0.041 1.751 1.758 1.747 -0.100 -0.109 -0.100 0.006 0.008 0.006 0.008 0.007 29 6.830 1.859 -0.046 1.786 1.743 1.770 -0.110 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.790 1.858 -0.039 1.751 1.738 1.753 -0.099 -0.104 -0.101 0.006 0.007 0.006 0.008 0.006 31 6.804 1.859 -0.042 1.754 1.763 1.745 -0.101 -0.110 -0.098 0.007 0.008 0.006 0.008 0.006 32 6.821 1.859 -0.045 1.774 1.737 1.775 -0.106 -0.101 -0.107 0.007 0.008 0.006 0.008 0.007 33 6.803 1.859 -0.041 1.753 1.763 1.744 -0.101 -0.110 -0.098 0.007 0.008 0.006 0.008 0.006 34 6.826 1.860 -0.046 1.778 1.741 1.775 -0.108 -0.100 -0.109 0.007 0.008 0.006 0.008 0.007 35 6.802 1.860 -0.042 1.753 1.757 1.749 -0.100 -0.109 -0.099 0.007 0.008 0.005 0.008 0.007 36 6.803 1.859 -0.042 1.747 1.765 1.748 -0.100 -0.110 -0.099 0.007 0.008 0.006 0.008 0.006 49 6.817 1.855 -0.041 1.764 1.754 1.763 -0.103 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 50 6.819 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 6.831 1.854 -0.043 1.773 1.761 1.769 -0.107 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.818 1.855 -0.041 1.768 1.753 1.761 -0.104 -0.105 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.830 1.854 -0.043 1.771 1.759 1.770 -0.106 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 54 6.818 1.855 -0.042 1.768 1.753 1.762 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.814 1.855 -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 6.823 1.856 -0.043 1.766 1.760 1.765 -0.105 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 57 6.814 1.855 -0.041 1.758 1.758 1.761 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.828 1.856 -0.043 1.768 1.761 1.769 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 59 6.826 1.856 -0.043 1.766 1.763 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.830 1.855 -0.043 1.769 1.762 1.771 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.166 0.371 0.222 1.969 1.980 1.970 1.981 1.961 0.008 0.007 0.009 0.006 0.008 0.231 0.232 0.208 14 11.126 0.303 0.260 1.953 1.974 1.961 1.973 1.950 0.011 0.009 0.011 0.009 0.011 0.231 0.237 0.233 15 11.151 0.352 0.224 1.969 1.979 1.969 1.981 1.960 0.009 0.007 0.009 0.006 0.009 0.230 0.232 0.216 16 11.133 0.306 0.260 1.953 1.974 1.963 1.974 1.951 0.010 0.009 0.011 0.009 0.011 0.231 0.236 0.235 17 11.152 0.309 0.285 1.979 1.970 1.969 1.982 1.967 0.006 0.008 0.008 0.006 0.004 0.224 0.232 0.203 18 11.149 0.345 0.231 1.956 1.982 1.968 1.979 1.969 0.008 0.006 0.009 0.008 0.009 0.204 0.232 0.243 19 11.134 0.312 0.253 1.950 1.975 1.964 1.974 1.959 0.010 0.008 0.011 0.009 0.010 0.233 0.235 0.230 20 11.152 0.308 0.287 1.969 1.979 1.970 1.973 1.975 0.005 0.007 0.008 0.007 0.006 0.210 0.232 0.217 21 11.136 0.313 0.253 1.951 1.975 1.964 1.974 1.958 0.010 0.009 0.011 0.009 0.010 0.234 0.236 0.230 22 11.150 0.284 0.309 1.972 1.976 1.967 1.969 1.976 0.004 0.007 0.009 0.007 0.006 0.210 0.230 0.224 23 11.125 0.313 0.252 1.953 1.974 1.961 1.975 1.953 0.011 0.009 0.011 0.009 0.011 0.231 0.234 0.230 24 11.153 0.319 0.251 1.965 1.974 1.968 1.976 1.952 0.009 0.008 0.010 0.007 0.009 0.233 0.236 0.235 37 11.193 0.379 0.214 1.976 1.979 1.974 1.979 1.972 0.006 0.005 0.007 0.006 0.006 0.231 0.225 0.234 38 11.175 0.351 0.228 1.973 1.979 1.971 1.979 1.973 0.006 0.005 0.008 0.005 0.007 0.233 0.225 0.231 39 11.163 0.327 0.240 1.975 1.979 1.973 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.228 0.232 40 11.186 0.371 0.218 1.973 1.979 1.973 1.979 1.974 0.006 0.005 0.008 0.005 0.006 0.234 0.224 0.230 41 11.169 0.331 0.238 1.976 1.979 1.973 1.978 1.974 0.005 0.005 0.006 0.005 0.006 0.230 0.229 0.233 42 11.183 0.365 0.221 1.973 1.979 1.972 1.979 1.974 0.006 0.005 0.008 0.005 0.006 0.234 0.225 0.231 43 11.186 0.370 0.219 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.229 0.223 0.235 44 11.179 0.345 0.233 1.975 1.978 1.973 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.234 0.227 0.232 45 11.172 0.337 0.237 1.974 1.979 1.972 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.227 0.227 0.236 46 11.172 0.334 0.238 1.976 1.978 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.233 0.228 0.230 47 11.187 0.369 0.219 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.230 0.223 0.235 48 11.175 0.327 0.246 1.975 1.978 1.972 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.232 0.232 61 11.168 0.328 0.238 1.975 1.979 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.227 0.233 62 11.170 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 0.231 0.233 63 11.168 0.325 0.240 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 64 11.166 0.320 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.230 0.230 0.233 65 11.168 0.326 0.240 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 66 11.160 0.317 0.244 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.230 0.227 0.232 67 11.169 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.228 0.229 68 11.176 0.343 0.231 1.975 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.230 0.231 69 11.176 0.344 0.230 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.229 70 11.173 0.341 0.232 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 71 11.175 0.343 0.230 1.976 1.980 1.974 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.232 0.230 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 0.231 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.057 0.522 0.034 0.212 0.232 0.217 0.110 0.071 0.109 0.135 0.099 0.076 0.102 0.138 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 10. Mean atomic displacement = 0.0147 * Maximum dynamic memory allocated = 1338 MB siesta: ============================== Begin CG move = 31 ============================== outcoor: Atomic coordinates (fractional): 0.45654460 0.43031425 0.38306846 1 1 O 0.48380434 0.91581650 0.37508373 1 2 O 0.98572480 0.17125192 0.37537199 1 3 O 0.98005207 0.67350899 0.37857489 1 4 O 0.64829646 0.17136696 0.37522017 1 5 O 0.65416417 0.67295796 0.37738923 1 6 O 0.81568803 0.42229424 0.37662507 1 7 O 0.81713871 0.92291079 0.37443449 1 8 O 0.16326332 0.43272225 0.38040897 1 9 O 0.15113857 0.91636727 0.37519991 1 10 O 0.31722608 0.16139234 0.37763094 1 11 O 0.31072345 0.65098746 0.38162038 1 12 O 0.65028023 0.33831720 0.36790984 2 13 Zn 0.65212444 0.83772013 0.36565022 2 14 Zn 0.98390883 0.33873704 0.36795437 2 15 Zn 0.98267084 0.83743668 0.36621738 2 16 Zn 0.31671643 0.31672611 0.36232866 2 17 Zn 0.31745317 0.83130132 0.36792501 2 18 Zn 0.48489157 0.08265499 0.36569556 2 19 Zn 0.49820656 0.59684933 0.36268584 2 20 Zn 0.14946065 0.08325903 0.36572554 2 21 Zn 0.12953598 0.60513135 0.35979861 2 22 Zn 0.81755651 0.08954017 0.36571237 2 23 Zn 0.81829947 0.58833791 0.36623347 2 24 Zn 0.64796289 0.33193171 0.32445585 1 25 O 0.65059121 0.82831130 0.32234959 1 26 O 0.98662311 0.33204596 0.32445328 1 27 O 0.98467653 0.82813777 0.32287293 1 28 O 0.31727020 0.33034834 0.32181046 1 29 O 0.31767451 0.82506587 0.32449042 1 30 O 0.48331702 0.08109136 0.32213465 1 31 O 0.48320676 0.57982510 0.32211361 1 32 O 0.15203776 0.08085376 0.32219621 1 33 O 0.15036875 0.58226860 0.32037687 1 34 O 0.81757634 0.08132761 0.32213153 1 35 O 0.81630667 0.57984103 0.32270274 1 36 O 0.81764555 0.41146117 0.30994045 2 37 Zn 0.81797472 0.91298369 0.30953517 2 38 Zn 0.14910086 0.41223718 0.30871375 2 39 Zn 0.15217247 0.91205444 0.30977108 2 40 Zn 0.48559096 0.41205781 0.30869451 2 41 Zn 0.48278846 0.91230016 0.30972763 2 42 Zn 0.65070445 0.16430082 0.30917727 2 43 Zn 0.65177937 0.66303579 0.30788699 2 44 Zn 0.31760578 0.16168170 0.30762104 2 45 Zn 0.31783677 0.66423887 0.30746214 2 46 Zn 0.98471473 0.16457027 0.30930120 2 47 Zn 0.97683341 0.66410319 0.30756272 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 0.30557831 0.50500231 0.39357335 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 -7.6612 D Electric field for dipole correction = 0.000000 -0.000000 0.002118 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.0810 -117980.8921 -117980.9709 0.0546 -5.0458 Dipole moment in unit cell = 0.0000 -0.0000 2.6671 D Electric field for dipole correction = -0.000000 0.000000 -0.000737 Ry/Bohr/e siesta: 2 -117991.6726 -117980.3741 -117980.4473 0.8225 -4.0335 Dipole moment in unit cell = -0.0000 0.0000 -7.2356 D Electric field for dipole correction = 0.000000 -0.000000 0.002000 Ry/Bohr/e siesta: 3 -117981.0385 -117980.9014 -117980.9728 0.0312 -5.0799 Dipole moment in unit cell = -0.0000 0.0000 -7.1586 D Electric field for dipole correction = 0.000000 -0.000000 0.001979 Ry/Bohr/e siesta: 4 -117981.0356 -117980.9040 -117980.9832 0.0305 -5.0818 Dipole moment in unit cell = -0.0000 0.0000 -7.2119 D Electric field for dipole correction = 0.000000 -0.000000 0.001993 Ry/Bohr/e siesta: 5 -117981.0353 -117980.9050 -117980.9864 0.0299 -5.0758 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: 6 -117981.0296 -117980.9199 -117980.9997 0.0240 -5.0505 Dipole moment in unit cell = -0.0000 0.0000 -7.1995 D Electric field for dipole correction = 0.000000 -0.000000 0.001990 Ry/Bohr/e siesta: 7 -117981.0288 -117980.9356 -117981.0156 0.0193 -5.0364 Dipole moment in unit cell = -0.0000 0.0000 -7.1779 D Electric field for dipole correction = 0.000000 -0.000000 0.001984 Ry/Bohr/e siesta: 8 -117981.0297 -117980.9509 -117981.0296 0.0148 -5.0225 Dipole moment in unit cell = -0.0000 0.0000 -6.9975 D Electric field for dipole correction = 0.000000 -0.000000 0.001934 Ry/Bohr/e siesta: 9 -117981.0306 -117980.9831 -117981.0612 0.0088 -5.0283 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: 10 -117981.0313 -117980.9867 -117981.0648 0.0061 -5.0243 Dipole moment in unit cell = -0.0000 0.0000 -6.9832 D Electric field for dipole correction = 0.000000 -0.000000 0.001930 Ry/Bohr/e siesta: 11 -117981.0303 -117980.9977 -117981.0753 0.0045 -5.0308 Dipole moment in unit cell = -0.0000 0.0000 -6.9510 D Electric field for dipole correction = 0.000000 -0.000000 0.001921 Ry/Bohr/e siesta: 12 -117981.0298 -117981.0058 -117981.0838 0.0056 -5.0369 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: 13 -117981.0292 -117981.0177 -117981.0965 0.0032 -5.0368 Dipole moment in unit cell = -0.0000 0.0000 -7.0066 D Electric field for dipole correction = 0.000000 -0.000000 0.001937 Ry/Bohr/e siesta: 14 -117981.0290 -117981.0180 -117981.0968 0.0029 -5.0363 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: 15 -117981.0288 -117981.0215 -117981.1002 0.0020 -5.0354 Dipole moment in unit cell = -0.0000 0.0000 -7.0507 D Electric field for dipole correction = 0.000000 -0.000000 0.001949 Ry/Bohr/e siesta: 16 -117981.0287 -117981.0224 -117981.1007 0.0016 -5.0354 Dipole moment in unit cell = -0.0000 0.0000 -7.0481 D Electric field for dipole correction = 0.000000 -0.000000 0.001948 Ry/Bohr/e siesta: 17 -117981.0286 -117981.0231 -117981.1014 0.0015 -5.0368 Dipole moment in unit cell = -0.0000 0.0000 -7.0584 D Electric field for dipole correction = 0.000000 -0.000000 0.001951 Ry/Bohr/e siesta: 18 -117981.0285 -117981.0230 -117981.1014 0.0008 -5.0374 Dipole moment in unit cell = -0.0000 0.0000 -7.0524 D Electric field for dipole correction = 0.000000 -0.000000 0.001949 Ry/Bohr/e siesta: 19 -117981.0284 -117981.0238 -117981.1022 0.0006 -5.0382 Dipole moment in unit cell = -0.0000 0.0000 -7.0520 D Electric field for dipole correction = 0.000000 -0.000000 0.001949 Ry/Bohr/e siesta: 20 -117981.0283 -117981.0242 -117981.1027 0.0006 -5.0379 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: 21 -117981.0283 -117981.0239 -117981.1025 0.0005 -5.0377 Dipole moment in unit cell = -0.0000 0.0000 -7.0535 D Electric field for dipole correction = 0.000000 -0.000000 0.001950 Ry/Bohr/e siesta: 22 -117981.0284 -117981.0241 -117981.1026 0.0005 -5.0379 Dipole moment in unit cell = -0.0000 0.0000 -7.0518 D Electric field for dipole correction = 0.000000 -0.000000 0.001949 Ry/Bohr/e siesta: 23 -117981.0282 -117981.0257 -117981.1043 0.0004 -5.0382 Dipole moment in unit cell = -0.0000 0.0000 -7.0520 D Electric field for dipole correction = 0.000000 -0.000000 0.001949 Ry/Bohr/e siesta: E_KS(eV) = -117981.0260 siesta: Atomic forces (eV/Ang): 1 0.002265 0.085781 -0.130856 2 -0.044289 -0.093393 0.119507 3 0.093000 -0.033836 0.081291 4 -0.030089 -0.032525 0.054251 5 -0.075874 -0.110992 0.079323 6 -0.065932 -0.016255 0.127339 7 0.089813 0.050609 0.076341 8 -0.011892 -0.000200 0.020171 9 -0.378083 -0.318746 -0.171865 10 0.062856 -0.072577 0.113530 11 -0.005510 0.073093 0.038450 12 0.095043 0.397699 -0.048867 13 -0.045530 0.023080 -0.005271 14 0.091002 -0.096116 0.036821 15 -0.025425 0.015371 -0.003379 16 -0.058662 0.062144 -0.016891 17 0.098477 -0.111160 -0.005539 18 -0.017074 -0.139149 -0.035677 19 -0.093446 -0.108882 0.079407 20 0.068646 -0.015172 -0.033484 21 0.157211 -0.098595 0.060733 22 -0.047190 0.007486 0.028597 23 -0.032089 -0.033131 -0.011136 24 -0.129895 -0.001055 0.069303 25 0.003349 0.002208 -0.009016 26 -0.011996 -0.003782 0.011439 27 0.001112 0.024301 -0.010164 28 0.023111 -0.026181 -0.024719 29 -0.003589 0.012186 0.003497 30 -0.014427 -0.040612 -0.023036 31 0.002836 -0.020888 0.016359 32 -0.077564 0.043097 -0.053910 33 -0.014723 -0.003640 0.005084 34 -0.075925 -0.091955 -0.124226 35 0.010147 0.022865 0.028388 36 -0.015165 0.013547 0.020722 37 -0.033164 0.041658 -0.021806 38 -0.012597 0.006119 -0.025684 39 0.029783 -0.059166 0.029590 40 -0.041299 0.020870 -0.013766 41 -0.004745 0.016878 0.046321 42 0.048435 0.012664 -0.018711 43 -0.011947 0.014297 -0.033239 44 0.019651 -0.002853 -0.012406 45 -0.002186 0.002959 0.016588 46 0.166941 0.061433 -0.096309 47 0.007863 -0.000874 -0.069322 48 -0.088678 0.025345 -0.044494 49 -0.004028 -0.016828 0.477973 50 0.009761 -0.063370 0.210971 51 0.019212 0.016799 0.050837 52 0.067151 -0.067897 0.361276 53 -0.015072 0.036453 0.076610 54 -0.075370 -0.067824 0.332808 55 -0.031106 0.082692 0.518816 56 -0.025646 -0.048175 0.243101 57 0.024670 0.074333 0.459431 58 -0.020503 -0.022367 0.015878 59 0.000989 0.065241 0.108346 60 0.030332 -0.010975 0.097748 61 -0.008724 0.033880 0.124062 62 -0.021796 -0.042519 -0.020627 63 0.078942 0.003691 0.067761 64 0.031840 0.014130 -0.055025 65 -0.061786 0.000881 0.075012 66 -0.017308 0.000286 0.003840 67 -0.015984 -0.056812 -0.131810 68 -0.000891 0.068816 -0.131308 69 -0.043824 -0.102853 -0.101818 70 -0.010377 0.065585 -0.073164 71 0.061213 -0.101799 -0.112713 72 0.016243 0.061286 -0.054810 73 0.000743 -0.000525 -0.056889 74 -0.000753 0.012789 -0.008929 75 -0.007035 0.003864 -0.035192 76 -0.002349 0.008541 0.006674 77 0.010872 0.002867 -0.040537 78 0.006241 0.011056 0.001142 79 0.002276 0.011050 0.030570 80 0.000006 -0.018660 0.015248 81 0.007056 0.018177 -0.002118 82 0.005174 -0.015923 0.013308 83 -0.006792 0.017953 0.007662 84 -0.003014 -0.017410 0.020906 85 -0.005063 0.030751 0.101874 86 -0.003272 0.042408 0.075541 87 -0.002700 0.030916 0.091665 88 -0.002746 0.044168 0.076059 89 0.005660 0.028009 0.107969 90 0.003078 0.041210 0.083270 91 -0.008066 -0.026060 -0.105810 92 -0.001932 -0.010210 -0.107381 93 0.001486 -0.027823 -0.104600 94 0.001136 -0.007332 -0.104706 95 0.005616 -0.027161 -0.115849 96 0.000184 -0.005903 -0.104572 97 0.000303 0.024573 0.155363 98 0.000869 0.019154 0.160935 99 0.001196 0.023858 0.152569 100 0.001244 0.020020 0.160131 101 -0.001014 0.022842 0.152791 102 -0.000689 0.019501 0.160411 103 0.002009 -0.015307 0.015597 104 0.002064 -0.021328 0.014582 105 -0.002692 -0.015051 0.016334 106 -0.001505 -0.019486 0.013704 107 0.001077 -0.013716 0.017703 108 0.000561 -0.018797 0.017042 109 0.001259 -0.170283 -0.168138 110 0.000914 -0.168982 -0.172597 111 -0.001422 -0.169395 -0.168252 112 -0.000777 -0.168329 -0.172311 113 -0.000850 -0.168523 -0.168189 114 -0.001017 -0.169769 -0.172114 115 -0.001623 0.067039 -0.202511 116 -0.001917 0.072270 -0.203395 117 0.000782 0.066888 -0.201547 118 0.000104 0.070357 -0.204332 119 0.000555 0.064822 -0.204941 120 -0.000015 0.071606 -0.203247 121 -0.000495 0.067727 -0.342178 122 -0.000442 0.065925 -0.338847 123 -0.000022 0.068749 -0.337061 124 0.000293 0.066823 -0.335770 125 0.000366 0.067186 -0.350088 126 0.000313 0.064543 -0.350171 127 -0.000066 -0.029888 -0.205356 128 -0.000017 -0.030612 -0.207570 129 0.000028 -0.030735 -0.210296 130 -0.000027 -0.031096 -0.209756 131 0.000049 -0.028747 -0.197055 132 -0.000022 -0.029012 -0.195969 133 0.474074 -0.206165 0.055641 ---------------------------------------- Tot 0.069748 -0.987977 -1.921110 ---------------------------------------- Max 0.518816 Res 0.104534 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.474074 constrained Stress-tensor-Voigt (kbar): -20.40 -19.93 -10.60 -0.33 -0.29 -0.14 (Free)E + p*V (eV/cell) -117924.9375 Target enthalpy (eV/cell) -117981.1046 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 1.819 -0.019 1.727 1.730 1.732 -0.092 -0.083 -0.100 0.007 0.004 0.004 0.006 0.007 2 6.753 1.844 -0.027 1.664 1.907 1.627 -0.079 -0.139 -0.073 0.007 0.006 0.004 0.006 0.007 3 6.747 1.846 -0.027 1.642 1.904 1.644 -0.075 -0.139 -0.077 0.006 0.006 0.004 0.006 0.007 4 6.755 1.865 -0.034 1.643 1.863 1.670 -0.078 -0.132 -0.075 0.006 0.007 0.006 0.007 0.006 5 6.747 1.846 -0.027 1.641 1.905 1.644 -0.074 -0.138 -0.078 0.006 0.006 0.004 0.006 0.007 6 6.757 1.855 -0.031 1.639 1.886 1.663 -0.077 -0.135 -0.074 0.007 0.007 0.005 0.006 0.006 7 6.760 1.844 -0.028 1.637 1.919 1.655 -0.077 -0.142 -0.076 0.007 0.006 0.004 0.006 0.006 8 6.740 1.846 -0.025 1.632 1.896 1.649 -0.075 -0.136 -0.076 0.007 0.006 0.004 0.006 0.007 9 6.766 1.815 -0.021 1.743 1.733 1.751 -0.097 -0.083 -0.104 0.006 0.004 0.003 0.006 0.008 10 6.752 1.844 -0.026 1.663 1.905 1.629 -0.079 -0.139 -0.074 0.007 0.006 0.004 0.006 0.007 11 6.749 1.860 -0.031 1.662 1.883 1.631 -0.072 -0.135 -0.078 0.006 0.006 0.005 0.007 0.007 12 6.777 1.820 -0.025 1.761 1.739 1.744 -0.112 -0.086 -0.095 0.009 0.008 0.004 0.004 0.006 25 6.795 1.858 -0.040 1.761 1.738 1.749 -0.102 -0.104 -0.098 0.006 0.007 0.006 0.007 0.006 26 6.801 1.859 -0.041 1.753 1.758 1.747 -0.100 -0.109 -0.100 0.006 0.008 0.006 0.008 0.007 27 6.798 1.858 -0.040 1.759 1.746 1.748 -0.102 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.800 1.859 -0.041 1.752 1.757 1.748 -0.101 -0.109 -0.100 0.006 0.008 0.006 0.008 0.007 29 6.829 1.859 -0.046 1.785 1.744 1.769 -0.110 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.792 1.858 -0.039 1.754 1.738 1.755 -0.100 -0.104 -0.101 0.006 0.007 0.006 0.008 0.006 31 6.803 1.859 -0.042 1.755 1.761 1.746 -0.101 -0.109 -0.099 0.007 0.008 0.006 0.008 0.006 32 6.820 1.858 -0.045 1.774 1.738 1.774 -0.106 -0.101 -0.107 0.007 0.008 0.006 0.008 0.007 33 6.803 1.859 -0.042 1.754 1.760 1.746 -0.101 -0.109 -0.099 0.007 0.008 0.006 0.008 0.006 34 6.832 1.860 -0.047 1.782 1.743 1.777 -0.109 -0.101 -0.109 0.007 0.008 0.006 0.008 0.007 35 6.803 1.860 -0.042 1.754 1.756 1.750 -0.100 -0.109 -0.099 0.007 0.008 0.005 0.008 0.007 36 6.803 1.859 -0.042 1.748 1.763 1.749 -0.100 -0.109 -0.099 0.007 0.008 0.006 0.008 0.006 49 6.816 1.855 -0.041 1.763 1.754 1.763 -0.103 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 50 6.819 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 6.830 1.854 -0.043 1.772 1.760 1.769 -0.107 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.817 1.855 -0.041 1.768 1.753 1.761 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.830 1.854 -0.043 1.772 1.759 1.770 -0.106 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 54 6.818 1.855 -0.041 1.768 1.753 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.813 1.855 -0.041 1.757 1.758 1.760 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.824 1.856 -0.043 1.766 1.760 1.765 -0.105 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 57 6.813 1.855 -0.041 1.758 1.757 1.760 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.828 1.856 -0.043 1.768 1.761 1.769 -0.106 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.827 1.856 -0.043 1.767 1.762 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.829 1.855 -0.043 1.768 1.761 1.770 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.771 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 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.163 0.368 0.223 1.969 1.980 1.970 1.981 1.961 0.008 0.007 0.009 0.006 0.008 0.231 0.231 0.209 14 11.129 0.304 0.260 1.954 1.974 1.961 1.973 1.950 0.010 0.009 0.011 0.009 0.011 0.232 0.237 0.234 15 11.154 0.356 0.222 1.970 1.979 1.970 1.981 1.960 0.009 0.007 0.009 0.006 0.009 0.230 0.231 0.215 16 11.134 0.304 0.262 1.953 1.974 1.963 1.973 1.951 0.010 0.009 0.011 0.009 0.011 0.232 0.237 0.236 17 11.152 0.307 0.287 1.979 1.970 1.969 1.981 1.967 0.006 0.008 0.008 0.006 0.004 0.224 0.232 0.203 18 11.151 0.343 0.232 1.956 1.982 1.968 1.978 1.970 0.008 0.006 0.009 0.008 0.009 0.204 0.232 0.245 19 11.138 0.317 0.250 1.950 1.974 1.964 1.975 1.960 0.010 0.009 0.011 0.009 0.010 0.234 0.235 0.230 20 11.152 0.305 0.288 1.970 1.979 1.970 1.973 1.975 0.005 0.006 0.008 0.007 0.006 0.211 0.232 0.218 21 11.139 0.318 0.251 1.951 1.974 1.964 1.974 1.959 0.010 0.009 0.011 0.009 0.010 0.234 0.235 0.230 22 11.149 0.282 0.310 1.973 1.976 1.967 1.970 1.977 0.004 0.007 0.008 0.007 0.006 0.209 0.228 0.224 23 11.127 0.315 0.251 1.953 1.974 1.961 1.975 1.953 0.011 0.009 0.011 0.009 0.011 0.231 0.233 0.230 24 11.154 0.318 0.253 1.965 1.973 1.968 1.976 1.951 0.009 0.008 0.010 0.007 0.009 0.234 0.237 0.236 37 11.193 0.379 0.214 1.976 1.979 1.974 1.978 1.973 0.006 0.005 0.007 0.006 0.006 0.231 0.225 0.234 38 11.175 0.352 0.227 1.973 1.979 1.971 1.979 1.974 0.006 0.005 0.008 0.005 0.007 0.233 0.225 0.231 39 11.166 0.331 0.237 1.976 1.979 1.973 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.228 0.233 40 11.188 0.373 0.216 1.973 1.979 1.973 1.979 1.974 0.006 0.005 0.008 0.005 0.006 0.234 0.225 0.230 41 11.171 0.336 0.236 1.976 1.979 1.973 1.979 1.975 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.233 42 11.185 0.368 0.220 1.973 1.979 1.973 1.979 1.974 0.006 0.005 0.008 0.005 0.006 0.234 0.225 0.231 43 11.189 0.375 0.216 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.230 0.223 0.235 44 11.180 0.347 0.232 1.976 1.978 1.973 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.228 0.232 45 11.173 0.339 0.236 1.974 1.979 1.972 1.978 1.975 0.005 0.005 0.007 0.005 0.006 0.227 0.227 0.236 46 11.170 0.331 0.239 1.976 1.979 1.973 1.978 1.975 0.005 0.005 0.007 0.005 0.006 0.233 0.228 0.230 47 11.188 0.373 0.217 1.974 1.979 1.973 1.979 1.975 0.006 0.005 0.008 0.005 0.006 0.230 0.223 0.235 48 11.177 0.329 0.244 1.975 1.979 1.972 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.232 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 11.170 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 0.231 0.232 63 11.168 0.326 0.240 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.232 64 11.166 0.321 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.230 0.229 0.232 65 11.168 0.327 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 66 11.161 0.318 0.244 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.227 0.232 67 11.168 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.228 0.229 68 11.177 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.230 0.231 69 11.176 0.344 0.230 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.229 70 11.173 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 71 11.176 0.344 0.230 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 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 0.231 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.036 0.502 0.036 0.208 0.230 0.215 0.109 0.073 0.109 0.136 0.100 0.076 0.104 0.139 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1340 MB siesta: ============================== Begin CG move = 32 ============================== outcoor: Atomic coordinates (fractional): 0.45636084 0.43037558 0.38309211 1 1 O 0.48382323 0.91590248 0.37506170 1 2 O 0.98570882 0.17125614 0.37535452 1 3 O 0.98017716 0.67344342 0.37855399 1 4 O 0.64832225 0.17134877 0.37519661 1 5 O 0.65417159 0.67298395 0.37734628 1 6 O 0.81571836 0.42227563 0.37658795 1 7 O 0.81711407 0.92291531 0.37441977 1 8 O 0.16304142 0.43264333 0.38042815 1 9 O 0.15112788 0.91644429 0.37517738 1 10 O 0.31722213 0.16131660 0.37758519 1 11 O 0.31067000 0.65117772 0.38163865 1 12 O 0.65027117 0.33830768 0.36789268 2 13 Zn 0.65211149 0.83771354 0.36565326 2 14 Zn 0.98391124 0.33873389 0.36795541 2 15 Zn 0.98267813 0.83745113 0.36622190 2 16 Zn 0.31664773 0.31669004 0.36232367 2 17 Zn 0.31745462 0.83139649 0.36794219 2 18 Zn 0.48490359 0.08276092 0.36569510 2 19 Zn 0.49822775 0.59668134 0.36269773 2 20 Zn 0.14945814 0.08333424 0.36572829 2 21 Zn 0.12960010 0.60516433 0.35979966 2 22 Zn 0.81754941 0.08951574 0.36570748 2 23 Zn 0.81829282 0.58833248 0.36622678 2 24 Zn 0.64793423 0.33190658 0.32444314 1 25 O 0.65058081 0.82831499 0.32233553 1 26 O 0.98665036 0.33202154 0.32443885 1 27 O 0.98469905 0.82812064 0.32287078 1 28 O 0.31727692 0.33037705 0.32181495 1 29 O 0.31766814 0.82504952 0.32448149 1 30 O 0.48332912 0.08108401 0.32211636 1 31 O 0.48323983 0.57976951 0.32211544 1 32 O 0.15204111 0.08085235 0.32217697 1 33 O 0.15036889 0.58219384 0.32035736 1 34 O 0.81756792 0.08133697 0.32211103 1 35 O 0.81633673 0.57986268 0.32268387 1 36 O 0.81764442 0.41146971 0.30993352 2 37 Zn 0.81798151 0.91297222 0.30953058 2 38 Zn 0.14912667 0.41218742 0.30869772 2 39 Zn 0.15215596 0.91205380 0.30976535 2 40 Zn 0.48558191 0.41204319 0.30869395 2 41 Zn 0.48280722 0.91230763 0.30971965 2 42 Zn 0.65069358 0.16428680 0.30916199 2 43 Zn 0.65180649 0.66303216 0.30789100 2 44 Zn 0.31761388 0.16169381 0.30762794 2 45 Zn 0.31800854 0.66425993 0.30745288 2 46 Zn 0.98471957 0.16453887 0.30929041 2 47 Zn 0.97685225 0.66413244 0.30755530 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 0.30561551 0.50505537 0.39361609 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 -6.9771 D Electric field for dipole correction = 0.000000 -0.000000 0.001928 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.0290 -117981.0376 -117981.1162 0.0206 -5.0347 Dipole moment in unit cell = -0.0000 0.0000 -8.3582 D Electric field for dipole correction = 0.000000 -0.000000 0.002310 Ry/Bohr/e siesta: 2 -117981.1790 -117981.0030 -117981.0825 0.1180 -4.8728 Dipole moment in unit cell = -0.0000 0.0000 -7.0590 D Electric field for dipole correction = 0.000000 -0.000000 0.001951 Ry/Bohr/e siesta: 3 -117981.0296 -117981.0361 -117981.1070 0.0191 -5.0281 Dipole moment in unit cell = -0.0000 0.0000 -7.0462 D Electric field for dipole correction = 0.000000 -0.000000 0.001948 Ry/Bohr/e siesta: 4 -117981.0294 -117981.0362 -117981.1140 0.0192 -5.0294 Dipole moment in unit cell = -0.0000 0.0000 -7.0227 D Electric field for dipole correction = 0.000000 -0.000000 0.001941 Ry/Bohr/e siesta: 5 -117981.0291 -117981.0357 -117981.1137 0.0172 -5.0339 Dipole moment in unit cell = -0.0000 0.0000 -7.0141 D Electric field for dipole correction = 0.000000 -0.000000 0.001939 Ry/Bohr/e siesta: 6 -117981.0291 -117981.0356 -117981.1140 0.0165 -5.0352 Dipole moment in unit cell = -0.0000 0.0000 -7.0142 D Electric field for dipole correction = 0.000000 -0.000000 0.001939 Ry/Bohr/e siesta: 7 -117981.0290 -117981.0330 -117981.1116 0.0100 -5.0389 Dipole moment in unit cell = -0.0000 0.0000 -7.0219 D Electric field for dipole correction = 0.000000 -0.000000 0.001941 Ry/Bohr/e siesta: 8 -117981.0287 -117981.0309 -117981.1096 0.0048 -5.0386 Dipole moment in unit cell = -0.0000 0.0000 -7.0324 D Electric field for dipole correction = 0.000000 -0.000000 0.001944 Ry/Bohr/e siesta: 9 -117981.0288 -117981.0303 -117981.1092 0.0037 -5.0378 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: 10 -117981.0288 -117981.0293 -117981.1080 0.0015 -5.0362 Dipole moment in unit cell = -0.0000 0.0000 -7.0429 D Electric field for dipole correction = 0.000000 -0.000000 0.001947 Ry/Bohr/e siesta: 11 -117981.0288 -117981.0293 -117981.1079 0.0015 -5.0362 Dipole moment in unit cell = -0.0000 0.0000 -7.0405 D Electric field for dipole correction = 0.000000 -0.000000 0.001946 Ry/Bohr/e siesta: 12 -117981.0288 -117981.0289 -117981.1075 0.0005 -5.0355 Dipole moment in unit cell = -0.0000 0.0000 -7.0359 D Electric field for dipole correction = 0.000000 -0.000000 0.001945 Ry/Bohr/e siesta: 13 -117981.0289 -117981.0289 -117981.1074 0.0003 -5.0356 Dipole moment in unit cell = -0.0000 0.0000 -7.0353 D Electric field for dipole correction = 0.000000 -0.000000 0.001945 Ry/Bohr/e siesta: E_KS(eV) = -117981.0289 siesta: Atomic forces (eV/Ang): 1 0.031154 0.070773 -0.133446 2 -0.043170 -0.092924 0.118828 3 0.088909 -0.035820 0.084159 4 -0.052653 -0.017128 0.065785 5 -0.073776 -0.100338 0.082805 6 -0.068068 -0.026087 0.129927 7 0.075971 0.052456 0.080071 8 -0.007554 -0.003031 0.023604 9 -0.315469 -0.285622 -0.151601 10 0.058804 -0.073391 0.114118 11 -0.004137 0.086349 0.050811 12 0.101696 0.351031 -0.040687 13 -0.038341 0.020393 -0.003887 14 0.088819 -0.088116 0.028291 15 -0.021701 0.015398 -0.010508 16 -0.059339 0.055009 -0.016881 17 0.094889 -0.096277 -0.000469 18 -0.014810 -0.137862 -0.047076 19 -0.089689 -0.108311 0.068836 20 0.062916 0.008292 -0.035766 21 0.148461 -0.095186 0.049633 22 -0.040702 -0.010708 0.004158 23 -0.030189 -0.028794 -0.015821 24 -0.119306 0.003312 0.064299 25 0.005236 0.004443 -0.005533 26 -0.010106 -0.004075 0.014444 27 -0.002346 0.023260 -0.007891 28 0.019608 -0.021922 -0.022960 29 -0.001792 0.008979 0.002620 30 -0.013035 -0.038161 -0.018524 31 0.002584 -0.018972 0.020614 32 -0.075815 0.045917 -0.048370 33 -0.015032 -0.003672 0.010001 34 -0.065340 -0.079962 -0.115294 35 0.010437 0.020488 0.033851 36 -0.017214 0.009669 0.024544 37 -0.030214 0.039138 -0.019480 38 -0.012054 0.006396 -0.022246 39 0.024135 -0.050914 0.032552 40 -0.036615 0.019946 -0.010283 41 -0.003885 0.017656 0.041554 42 0.043728 0.010671 -0.014411 43 -0.010477 0.013132 -0.028144 44 0.011090 -0.000223 -0.013343 45 -0.003670 0.002911 0.012552 46 0.125708 0.050089 -0.081935 47 0.006976 0.002347 -0.064290 48 -0.081999 0.017738 -0.041199 49 -0.004614 -0.017114 0.475035 50 0.010094 -0.063490 0.208463 51 0.020085 0.015938 0.043083 52 0.066703 -0.068266 0.358111 53 -0.015447 0.036473 0.075609 54 -0.075234 -0.068093 0.328755 55 -0.031057 0.083034 0.514352 56 -0.026331 -0.048280 0.242699 57 0.024574 0.074157 0.455041 58 -0.020605 -0.021427 0.010877 59 0.001063 0.065980 0.108683 60 0.031191 -0.010981 0.093796 61 -0.008386 0.033821 0.123773 62 -0.021851 -0.042185 -0.020445 63 0.077971 0.003896 0.067785 64 0.032630 0.013972 -0.055666 65 -0.061156 0.001126 0.075331 66 -0.017601 0.000431 0.004870 67 -0.015818 -0.057543 -0.132425 68 -0.001111 0.069196 -0.131551 69 -0.043907 -0.102991 -0.102044 70 -0.010291 0.065406 -0.073744 71 0.061113 -0.101439 -0.113137 72 0.016315 0.060839 -0.054866 73 0.000686 -0.000483 -0.056394 74 -0.000783 0.012804 -0.008656 75 -0.006884 0.003898 -0.034833 76 -0.002371 0.008583 0.006997 77 0.010803 0.002859 -0.040309 78 0.006357 0.011136 0.001553 79 0.002275 0.011083 0.030736 80 0.000038 -0.018750 0.015699 81 0.007046 0.018107 -0.001744 82 0.005141 -0.015950 0.013634 83 -0.006799 0.017841 0.008138 84 -0.003046 -0.017419 0.021285 85 -0.004991 0.030716 0.101585 86 -0.003312 0.042448 0.075292 87 -0.002738 0.030949 0.091513 88 -0.002695 0.044164 0.075738 89 0.005624 0.027965 0.107576 90 0.003060 0.041188 0.083047 91 -0.008003 -0.026107 -0.106099 92 -0.001962 -0.010146 -0.107691 93 0.001504 -0.027793 -0.104920 94 0.001156 -0.007363 -0.105056 95 0.005533 -0.027136 -0.116138 96 0.000199 -0.005872 -0.104917 97 0.000306 0.024595 0.155583 98 0.000872 0.019174 0.161219 99 0.001189 0.023881 0.152834 100 0.001262 0.020035 0.160393 101 -0.001005 0.022883 0.153068 102 -0.000694 0.019544 0.160691 103 0.002000 -0.015330 0.015818 104 0.002062 -0.021355 0.014795 105 -0.002691 -0.015083 0.016533 106 -0.001492 -0.019525 0.013921 107 0.001062 -0.013716 0.017917 108 0.000541 -0.018827 0.017254 109 0.001249 -0.170251 -0.168175 110 0.000923 -0.168946 -0.172636 111 -0.001412 -0.169366 -0.168274 112 -0.000778 -0.168292 -0.172374 113 -0.000848 -0.168486 -0.168238 114 -0.001025 -0.169723 -0.172164 115 -0.001621 0.066996 -0.202513 116 -0.001917 0.072274 -0.203391 117 0.000780 0.066853 -0.201557 118 0.000108 0.070355 -0.204335 119 0.000560 0.064776 -0.204921 120 -0.000018 0.071610 -0.203253 121 -0.000483 0.067700 -0.342125 122 -0.000458 0.065902 -0.338785 123 -0.000018 0.068738 -0.337004 124 0.000290 0.066801 -0.335703 125 0.000361 0.067189 -0.350025 126 0.000317 0.064512 -0.350112 127 -0.000067 -0.029890 -0.205392 128 -0.000017 -0.030622 -0.207601 129 0.000028 -0.030737 -0.210331 130 -0.000027 -0.031105 -0.209787 131 0.000050 -0.028750 -0.197092 132 -0.000021 -0.029021 -0.196001 133 0.399681 -0.197119 0.020504 ---------------------------------------- Tot 0.035838 -0.944851 -1.924828 ---------------------------------------- Max 0.514352 Res 0.101608 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.399681 constrained Stress-tensor-Voigt (kbar): -20.43 -19.94 -10.60 -0.30 -0.30 -0.13 (Free)E + p*V (eV/cell) -117924.8957 Target enthalpy (eV/cell) -117981.1074 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.744 1.819 -0.019 1.728 1.729 1.733 -0.092 -0.083 -0.100 0.007 0.004 0.004 0.006 0.007 2 6.753 1.844 -0.027 1.664 1.907 1.627 -0.079 -0.139 -0.073 0.007 0.006 0.004 0.006 0.007 3 6.747 1.846 -0.027 1.642 1.904 1.644 -0.075 -0.139 -0.077 0.006 0.006 0.004 0.006 0.007 4 6.755 1.865 -0.034 1.643 1.863 1.670 -0.078 -0.132 -0.074 0.006 0.007 0.006 0.007 0.006 5 6.747 1.846 -0.027 1.641 1.905 1.644 -0.074 -0.139 -0.078 0.006 0.006 0.004 0.006 0.007 6 6.757 1.855 -0.031 1.639 1.887 1.663 -0.077 -0.136 -0.074 0.007 0.007 0.005 0.006 0.006 7 6.761 1.844 -0.028 1.637 1.919 1.655 -0.077 -0.142 -0.076 0.007 0.006 0.004 0.006 0.006 8 6.740 1.846 -0.025 1.632 1.896 1.648 -0.075 -0.136 -0.076 0.007 0.006 0.004 0.006 0.007 9 6.764 1.815 -0.021 1.742 1.733 1.750 -0.096 -0.083 -0.104 0.006 0.004 0.003 0.006 0.008 10 6.752 1.844 -0.026 1.663 1.905 1.629 -0.079 -0.139 -0.074 0.007 0.006 0.004 0.006 0.007 11 6.750 1.860 -0.031 1.662 1.884 1.631 -0.072 -0.135 -0.078 0.006 0.006 0.005 0.007 0.007 12 6.775 1.820 -0.025 1.759 1.739 1.745 -0.111 -0.086 -0.095 0.009 0.008 0.004 0.004 0.006 25 6.795 1.858 -0.040 1.761 1.738 1.749 -0.102 -0.104 -0.098 0.006 0.007 0.006 0.007 0.006 26 6.801 1.859 -0.041 1.753 1.758 1.747 -0.100 -0.109 -0.100 0.006 0.008 0.006 0.008 0.007 27 6.798 1.858 -0.040 1.759 1.746 1.748 -0.102 -0.106 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.800 1.859 -0.041 1.752 1.757 1.748 -0.100 -0.109 -0.100 0.006 0.008 0.006 0.008 0.007 29 6.829 1.859 -0.046 1.785 1.744 1.769 -0.110 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.792 1.858 -0.039 1.754 1.738 1.755 -0.100 -0.104 -0.101 0.006 0.007 0.006 0.008 0.006 31 6.803 1.859 -0.042 1.755 1.761 1.746 -0.101 -0.109 -0.099 0.007 0.008 0.006 0.008 0.006 32 6.820 1.858 -0.045 1.774 1.738 1.775 -0.106 -0.101 -0.107 0.007 0.008 0.006 0.008 0.007 33 6.803 1.859 -0.042 1.754 1.761 1.746 -0.101 -0.109 -0.099 0.007 0.008 0.006 0.008 0.006 34 6.831 1.860 -0.047 1.782 1.743 1.777 -0.109 -0.101 -0.109 0.007 0.008 0.006 0.008 0.007 35 6.803 1.860 -0.042 1.754 1.756 1.750 -0.100 -0.109 -0.099 0.007 0.008 0.005 0.008 0.007 36 6.803 1.859 -0.042 1.748 1.763 1.749 -0.100 -0.109 -0.099 0.007 0.008 0.006 0.008 0.006 49 6.816 1.855 -0.041 1.763 1.754 1.763 -0.103 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 50 6.819 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 6.830 1.854 -0.043 1.772 1.760 1.769 -0.107 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 52 6.817 1.855 -0.041 1.768 1.753 1.761 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.830 1.854 -0.043 1.772 1.759 1.770 -0.106 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 54 6.818 1.855 -0.041 1.768 1.753 1.762 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.813 1.855 -0.041 1.757 1.758 1.760 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.824 1.856 -0.043 1.766 1.760 1.765 -0.105 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 57 6.813 1.855 -0.041 1.758 1.757 1.761 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.828 1.856 -0.043 1.768 1.761 1.769 -0.106 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.827 1.856 -0.043 1.767 1.762 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.829 1.855 -0.043 1.768 1.761 1.770 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.771 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 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.163 0.368 0.223 1.969 1.980 1.970 1.981 1.961 0.008 0.007 0.009 0.006 0.008 0.231 0.231 0.209 14 11.129 0.304 0.260 1.954 1.974 1.961 1.973 1.950 0.010 0.009 0.011 0.009 0.011 0.232 0.237 0.234 15 11.154 0.356 0.222 1.970 1.979 1.970 1.981 1.960 0.009 0.007 0.009 0.006 0.009 0.230 0.231 0.215 16 11.134 0.304 0.262 1.953 1.974 1.963 1.973 1.951 0.010 0.009 0.011 0.009 0.011 0.231 0.237 0.236 17 11.152 0.307 0.286 1.979 1.970 1.969 1.981 1.967 0.006 0.008 0.008 0.006 0.004 0.224 0.232 0.203 18 11.151 0.344 0.232 1.956 1.982 1.968 1.978 1.970 0.008 0.006 0.009 0.008 0.009 0.204 0.232 0.244 19 11.138 0.317 0.250 1.950 1.974 1.964 1.975 1.960 0.010 0.009 0.011 0.009 0.010 0.234 0.235 0.230 20 11.152 0.306 0.288 1.969 1.979 1.970 1.973 1.975 0.005 0.006 0.008 0.007 0.006 0.211 0.232 0.218 21 11.139 0.317 0.251 1.951 1.974 1.964 1.974 1.959 0.010 0.009 0.011 0.009 0.010 0.234 0.235 0.230 22 11.149 0.283 0.310 1.973 1.976 1.967 1.970 1.976 0.004 0.007 0.008 0.007 0.006 0.209 0.228 0.224 23 11.127 0.315 0.251 1.953 1.974 1.961 1.975 1.953 0.011 0.009 0.011 0.009 0.011 0.231 0.233 0.230 24 11.154 0.318 0.253 1.965 1.973 1.968 1.976 1.951 0.009 0.008 0.010 0.007 0.009 0.234 0.237 0.236 37 11.193 0.379 0.214 1.976 1.979 1.974 1.978 1.973 0.006 0.005 0.007 0.006 0.006 0.231 0.225 0.234 38 11.175 0.352 0.227 1.973 1.979 1.971 1.979 1.974 0.006 0.005 0.008 0.005 0.007 0.233 0.225 0.231 39 11.166 0.331 0.238 1.976 1.979 1.973 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.228 0.233 40 11.188 0.373 0.217 1.973 1.979 1.973 1.979 1.974 0.006 0.005 0.008 0.005 0.006 0.234 0.224 0.230 41 11.171 0.335 0.236 1.976 1.979 1.973 1.979 1.975 0.005 0.005 0.006 0.005 0.006 0.230 0.229 0.233 42 11.185 0.367 0.220 1.973 1.979 1.973 1.979 1.974 0.006 0.005 0.008 0.005 0.006 0.234 0.225 0.231 43 11.189 0.374 0.217 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.229 0.223 0.235 44 11.180 0.347 0.232 1.976 1.978 1.973 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.228 0.232 45 11.173 0.339 0.236 1.974 1.979 1.972 1.978 1.975 0.005 0.005 0.007 0.005 0.006 0.227 0.227 0.236 46 11.170 0.332 0.239 1.976 1.979 1.973 1.978 1.975 0.005 0.005 0.007 0.005 0.006 0.233 0.228 0.230 47 11.188 0.372 0.217 1.974 1.979 1.973 1.979 1.975 0.006 0.005 0.008 0.005 0.006 0.230 0.223 0.235 48 11.177 0.329 0.244 1.975 1.979 1.972 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.232 0.232 61 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 62 11.170 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 0.231 0.232 63 11.168 0.326 0.240 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.232 64 11.166 0.321 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.230 0.229 0.232 65 11.168 0.327 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 66 11.161 0.318 0.244 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.230 0.227 0.232 67 11.168 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.228 0.229 68 11.177 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.230 0.231 69 11.176 0.344 0.230 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.229 70 11.173 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 71 11.176 0.344 0.230 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 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 0.231 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.038 0.504 0.035 0.209 0.230 0.215 0.109 0.072 0.109 0.136 0.100 0.076 0.104 0.139 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 11. Mean atomic displacement = 0.0134 * Maximum dynamic memory allocated = 1343 MB siesta: ============================== Begin CG move = 33 ============================== outcoor: Atomic coordinates (fractional): 0.45790753 0.43025866 0.38276527 1 1 O 0.48344158 0.91481175 0.37535997 1 2 O 0.98632350 0.17105177 0.37557972 1 3 O 0.97894915 0.67385083 0.37878416 1 4 O 0.64771857 0.17100072 0.37546578 1 5 O 0.65373696 0.67266391 0.37781339 1 6 O 0.81591487 0.42266776 0.37695543 1 7 O 0.81725614 0.92286690 0.37455632 1 8 O 0.16294245 0.43185527 0.38011436 1 9 O 0.15153532 0.91551473 0.37547409 1 10 O 0.31722856 0.16229909 0.37798425 1 11 O 0.31163584 0.65144930 0.38145638 1 12 O 0.65012526 0.33847722 0.36801654 2 13 Zn 0.65270304 0.83733769 0.36566231 2 14 Zn 0.98377238 0.33883167 0.36793585 2 15 Zn 0.98229307 0.83760851 0.36616917 2 16 Zn 0.31768966 0.31649517 0.36236044 2 17 Zn 0.31736130 0.83002026 0.36776085 2 18 Zn 0.48431414 0.08144684 0.36577593 2 19 Zn 0.49841982 0.59797671 0.36256866 2 20 Zn 0.15030382 0.08231304 0.36576361 2 21 Zn 0.12889423 0.60486622 0.35979652 2 22 Zn 0.81743433 0.08955936 0.36572623 2 23 Zn 0.81767802 0.58838902 0.36634913 2 24 Zn 0.64817756 0.33211581 0.32453185 1 25 O 0.65060225 0.82826776 0.32245678 1 26 O 0.98643366 0.33231626 0.32453785 1 27 O 0.98463999 0.82814288 0.32286101 1 28 O 0.31721675 0.33020586 0.32178436 1 29 O 0.31764315 0.82498764 0.32452737 1 30 O 0.48325306 0.08104741 0.32227626 1 31 O 0.48257036 0.58040643 0.32204737 1 32 O 0.15193237 0.08084523 0.32233202 1 33 O 0.15000392 0.58236684 0.32037349 1 34 O 0.81768896 0.08136583 0.32230230 1 35 O 0.81601625 0.57974753 0.32285249 1 36 O 0.81748455 0.41159469 0.30996341 2 37 Zn 0.81786359 0.91308884 0.30953987 2 38 Zn 0.14906825 0.41231368 0.30885410 2 39 Zn 0.15207536 0.91215479 0.30979661 2 40 Zn 0.48562787 0.41223764 0.30874491 2 41 Zn 0.48291064 0.91230327 0.30976310 2 42 Zn 0.65071642 0.16445488 0.30924451 2 43 Zn 0.65166561 0.66305825 0.30784603 2 44 Zn 0.31753291 0.16161733 0.30759047 2 45 Zn 0.31742516 0.66434420 0.30742989 2 46 Zn 0.98472225 0.16478481 0.30929875 2 47 Zn 0.97625470 0.66399940 0.30756445 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 0.30756374 0.50370800 0.39331977 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 New_DM. Step: 34 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = -0.0000 0.0000 -7.3632 D Electric field for dipole correction = 0.000000 -0.000000 0.002035 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.0816 -117980.8564 -117980.9350 0.0450 -5.0772 Dipole moment in unit cell = -0.0000 0.0000 -2.3685 D Electric field for dipole correction = 0.000000 -0.000000 0.000655 Ry/Bohr/e siesta: 2 -117984.8636 -117980.8638 -117980.9396 0.1797 -4.6228 Dipole moment in unit cell = -0.0000 0.0000 -7.0834 D Electric field for dipole correction = 0.000000 -0.000000 0.001958 Ry/Bohr/e siesta: 3 -117981.0661 -117980.8736 -117980.9091 0.0236 -5.0884 Dipole moment in unit cell = -0.0000 0.0000 -7.2097 D Electric field for dipole correction = 0.000000 -0.000000 0.001993 Ry/Bohr/e siesta: 4 -117981.0664 -117980.8699 -117980.9522 0.0240 -5.0813 Dipole moment in unit cell = -0.0000 0.0000 -7.0633 D Electric field for dipole correction = 0.000000 -0.000000 0.001952 Ry/Bohr/e siesta: 5 -117981.0663 -117980.8895 -117980.9684 0.0215 -5.0749 Dipole moment in unit cell = -0.0000 0.0000 -7.1612 D Electric field for dipole correction = 0.000000 -0.000000 0.001979 Ry/Bohr/e siesta: 6 -117981.0633 -117980.8989 -117980.9818 0.0228 -5.0599 Dipole moment in unit cell = -0.0000 0.0000 -7.2570 D Electric field for dipole correction = 0.000000 -0.000000 0.002006 Ry/Bohr/e siesta: 7 -117981.0615 -117980.9238 -117981.0043 0.0168 -5.0412 Dipole moment in unit cell = -0.0000 0.0000 -7.1837 D Electric field for dipole correction = 0.000000 -0.000000 0.001986 Ry/Bohr/e siesta: 8 -117981.0615 -117980.9483 -117981.0267 0.0137 -5.0438 Dipole moment in unit cell = -0.0000 0.0000 -7.1019 D Electric field for dipole correction = 0.000000 -0.000000 0.001963 Ry/Bohr/e siesta: 9 -117981.0617 -117980.9650 -117981.0441 0.0117 -5.0516 Dipole moment in unit cell = -0.0000 0.0000 -7.1311 D Electric field for dipole correction = 0.000000 -0.000000 0.001971 Ry/Bohr/e siesta: 10 -117981.0638 -117981.0253 -117981.1052 0.0043 -5.0371 Dipole moment in unit cell = -0.0000 0.0000 -7.1249 D Electric field for dipole correction = 0.000000 -0.000000 0.001969 Ry/Bohr/e siesta: 11 -117981.0636 -117981.0276 -117981.1045 0.0049 -5.0381 Dipole moment in unit cell = -0.0000 0.0000 -7.0413 D Electric field for dipole correction = 0.000000 -0.000000 0.001946 Ry/Bohr/e siesta: 12 -117981.0623 -117981.0417 -117981.1186 0.0076 -5.0538 Dipole moment in unit cell = -0.0000 0.0000 -7.0522 D Electric field for dipole correction = 0.000000 -0.000000 0.001949 Ry/Bohr/e siesta: 13 -117981.0622 -117981.0458 -117981.1243 0.0073 -5.0540 Dipole moment in unit cell = -0.0000 0.0000 -7.1555 D Electric field for dipole correction = 0.000000 -0.000000 0.001978 Ry/Bohr/e siesta: 14 -117981.0615 -117981.0530 -117981.1314 0.0030 -5.0471 Dipole moment in unit cell = -0.0000 0.0000 -7.1584 D Electric field for dipole correction = 0.000000 -0.000000 0.001979 Ry/Bohr/e siesta: 15 -117981.0615 -117981.0531 -117981.1305 0.0028 -5.0467 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: 16 -117981.0611 -117981.0548 -117981.1322 0.0017 -5.0491 Dipole moment in unit cell = -0.0000 0.0000 -7.1479 D Electric field for dipole correction = 0.000000 -0.000000 0.001976 Ry/Bohr/e siesta: 17 -117981.0610 -117981.0550 -117981.1328 0.0016 -5.0495 Dipole moment in unit cell = -0.0000 0.0000 -7.1524 D Electric field for dipole correction = 0.000000 -0.000000 0.001977 Ry/Bohr/e siesta: 18 -117981.0608 -117981.0569 -117981.1348 0.0008 -5.0499 Dipole moment in unit cell = -0.0000 0.0000 -7.1489 D Electric field for dipole correction = 0.000000 -0.000000 0.001976 Ry/Bohr/e siesta: 19 -117981.0608 -117981.0574 -117981.1353 0.0007 -5.0503 Dipole moment in unit cell = -0.0000 0.0000 -7.1487 D Electric field for dipole correction = 0.000000 -0.000000 0.001976 Ry/Bohr/e siesta: 20 -117981.0608 -117981.0583 -117981.1363 0.0004 -5.0506 Dipole moment in unit cell = -0.0000 0.0000 -7.1517 D Electric field for dipole correction = 0.000000 -0.000000 0.001977 Ry/Bohr/e siesta: E_KS(eV) = -117981.0582 siesta: Atomic forces (eV/Ang): 1 0.106471 0.030776 -0.130721 2 0.006734 -0.113481 0.095133 3 0.069388 -0.043214 0.021227 4 0.117790 -0.101682 -0.064713 5 -0.072674 -0.060921 0.034537 6 -0.027569 0.053445 0.104959 7 0.045703 -0.042152 0.052750 8 -0.046649 0.031165 0.018026 9 -0.035398 -0.085007 -0.015523 10 0.020916 -0.068655 0.085020 11 0.022642 -0.111112 -0.012534 12 0.021618 -0.003376 0.037922 13 0.038032 -0.064752 -0.003139 14 -0.027111 -0.038148 0.098592 15 -0.044555 -0.077207 0.038140 16 0.041947 0.026487 0.005193 17 -0.034606 -0.175531 -0.132751 18 0.011091 -0.027267 0.065956 19 -0.043062 -0.135815 0.128196 20 0.093511 -0.140831 -0.108464 21 0.068524 -0.130802 0.129823 22 -0.074348 0.073105 0.170442 23 0.002920 0.010338 0.046216 24 -0.070768 -0.008771 0.120899 25 -0.020831 -0.006313 -0.002655 26 -0.006176 -0.012221 -0.009919 27 -0.015062 -0.004952 -0.035965 28 0.015149 -0.029069 -0.019779 29 0.026913 0.017961 0.027275 30 -0.016776 -0.014229 -0.067893 31 0.001967 -0.018342 -0.013586 32 -0.014682 -0.016087 -0.045248 33 -0.001737 0.000791 -0.027269 34 -0.074742 -0.075976 -0.120891 35 -0.000315 0.032840 -0.030652 36 -0.033911 0.036096 0.009476 37 0.003194 0.025453 -0.042478 38 -0.005597 0.000450 -0.025339 39 0.035138 -0.071990 -0.039995 40 -0.029182 0.004637 -0.038715 41 -0.010205 -0.001805 0.049600 42 0.032058 0.015449 -0.034533 43 -0.019480 0.005704 -0.051861 44 0.032921 -0.006076 -0.006666 45 0.010516 0.002677 0.037825 46 0.176945 0.064483 -0.095532 47 0.005883 0.002057 -0.047862 48 -0.070166 0.028842 -0.041974 49 -0.005630 -0.013858 0.492158 50 0.006700 -0.060108 0.225765 51 0.016247 0.012756 0.097817 52 0.067698 -0.063457 0.376286 53 -0.009152 0.037166 0.098658 54 -0.073017 -0.067802 0.354715 55 -0.029983 0.079413 0.547563 56 -0.021715 -0.045380 0.242558 57 0.024202 0.071214 0.477827 58 -0.028520 -0.021156 0.025009 59 0.000128 0.057107 0.110763 60 0.028284 -0.005981 0.085865 61 -0.012005 0.033979 0.117211 62 -0.018357 -0.045621 -0.029830 63 0.081118 0.002723 0.062804 64 0.026506 0.009019 -0.056684 65 -0.060785 -0.002289 0.066893 66 -0.017752 -0.008707 0.006013 67 -0.021148 -0.047587 -0.126834 68 -0.001451 0.068152 -0.134019 69 -0.035711 -0.093189 -0.101251 70 -0.007861 0.064082 -0.074228 71 0.058084 -0.099727 -0.113843 72 0.014507 0.064436 -0.061539 73 0.001217 -0.000555 -0.053767 74 -0.001590 0.013278 -0.007019 75 -0.007152 0.003867 -0.032689 76 -0.001581 0.009582 0.008464 77 0.010478 0.003254 -0.037298 78 0.005921 0.012306 0.000532 79 0.002999 0.009682 0.030763 80 0.000223 -0.018037 0.016598 81 0.005941 0.016838 -0.001374 82 0.004729 -0.015380 0.015503 83 -0.006383 0.017515 0.008805 84 -0.002729 -0.017651 0.023767 85 -0.005070 0.031711 0.099754 86 -0.002528 0.041709 0.074723 87 -0.002503 0.031853 0.089893 88 -0.003420 0.043694 0.075286 89 0.005490 0.028729 0.106742 90 0.003024 0.040651 0.081492 91 -0.007922 -0.025727 -0.105360 92 -0.001674 -0.010740 -0.108507 93 0.001659 -0.028064 -0.105380 94 0.001376 -0.007510 -0.106127 95 0.005298 -0.027455 -0.116259 96 -0.000314 -0.006035 -0.105672 97 0.000262 0.024357 0.155797 98 0.000991 0.019213 0.161096 99 0.001196 0.023649 0.153022 100 0.001099 0.020148 0.160387 101 -0.000968 0.022694 0.153259 102 -0.000688 0.019636 0.160889 103 0.001973 -0.015254 0.015881 104 0.002020 -0.021362 0.015228 105 -0.002631 -0.015029 0.016631 106 -0.001404 -0.019532 0.014230 107 0.001063 -0.013806 0.017877 108 0.000490 -0.018816 0.017572 109 0.001236 -0.170145 -0.168296 110 0.000781 -0.168973 -0.172670 111 -0.001410 -0.169249 -0.168491 112 -0.000725 -0.168338 -0.172272 113 -0.000842 -0.168335 -0.168374 114 -0.000943 -0.169786 -0.172189 115 -0.001564 0.067071 -0.202532 116 -0.001847 0.072137 -0.203498 117 0.000773 0.066888 -0.201582 118 0.000057 0.070283 -0.204498 119 0.000501 0.064865 -0.204939 120 -0.000038 0.071455 -0.203290 121 -0.000500 0.067644 -0.342331 122 -0.000391 0.065916 -0.339033 123 -0.000018 0.068662 -0.337209 124 0.000265 0.066817 -0.335931 125 0.000370 0.067103 -0.350242 126 0.000306 0.064557 -0.350356 127 -0.000067 -0.029845 -0.205073 128 -0.000008 -0.030565 -0.207294 129 0.000028 -0.030691 -0.210015 130 -0.000034 -0.031048 -0.209478 131 0.000050 -0.028708 -0.196774 132 -0.000023 -0.028963 -0.195689 133 0.030839 0.107953 -0.054615 ---------------------------------------- Tot 0.228439 -1.397726 -1.881708 ---------------------------------------- Max 0.547563 Res 0.098106 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.176945 constrained Stress-tensor-Voigt (kbar): -19.97 -19.54 -10.50 -0.28 -0.35 -0.07 (Free)E + p*V (eV/cell) -117925.9830 Target enthalpy (eV/cell) -117981.1362 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 1.819 -0.020 1.730 1.731 1.734 -0.093 -0.083 -0.101 0.007 0.004 0.004 0.006 0.008 2 6.749 1.845 -0.026 1.664 1.903 1.625 -0.079 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 3 6.741 1.847 -0.026 1.642 1.897 1.641 -0.074 -0.137 -0.077 0.006 0.006 0.004 0.006 0.007 4 6.750 1.866 -0.034 1.639 1.860 1.669 -0.077 -0.132 -0.074 0.006 0.007 0.006 0.007 0.006 5 6.742 1.847 -0.026 1.641 1.900 1.641 -0.074 -0.138 -0.078 0.006 0.006 0.004 0.006 0.007 6 6.755 1.857 -0.031 1.638 1.883 1.662 -0.077 -0.134 -0.073 0.006 0.007 0.005 0.007 0.006 7 6.757 1.846 -0.028 1.633 1.916 1.656 -0.077 -0.142 -0.076 0.007 0.006 0.004 0.006 0.006 8 6.740 1.847 -0.026 1.631 1.895 1.649 -0.075 -0.135 -0.075 0.007 0.006 0.004 0.006 0.007 9 6.758 1.815 -0.020 1.740 1.734 1.740 -0.095 -0.083 -0.101 0.006 0.004 0.004 0.006 0.008 10 6.748 1.845 -0.026 1.663 1.901 1.627 -0.079 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.746 1.861 -0.031 1.660 1.881 1.629 -0.071 -0.134 -0.078 0.006 0.006 0.005 0.007 0.007 12 6.769 1.819 -0.024 1.748 1.741 1.744 -0.107 -0.086 -0.095 0.009 0.007 0.004 0.004 0.006 25 6.795 1.858 -0.040 1.761 1.738 1.749 -0.102 -0.104 -0.098 0.006 0.007 0.006 0.007 0.006 26 6.801 1.859 -0.041 1.753 1.758 1.748 -0.101 -0.109 -0.100 0.006 0.008 0.006 0.008 0.007 27 6.799 1.858 -0.041 1.760 1.745 1.749 -0.102 -0.106 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.800 1.859 -0.041 1.752 1.757 1.748 -0.101 -0.109 -0.100 0.006 0.008 0.006 0.008 0.007 29 6.828 1.859 -0.046 1.784 1.745 1.768 -0.110 -0.102 -0.105 0.007 0.008 0.006 0.008 0.007 30 6.794 1.858 -0.040 1.755 1.737 1.757 -0.100 -0.104 -0.102 0.006 0.007 0.006 0.008 0.006 31 6.803 1.859 -0.042 1.755 1.759 1.746 -0.101 -0.109 -0.099 0.006 0.008 0.006 0.008 0.006 32 6.821 1.858 -0.045 1.775 1.738 1.774 -0.107 -0.101 -0.107 0.007 0.008 0.006 0.008 0.007 33 6.803 1.859 -0.042 1.755 1.759 1.747 -0.101 -0.109 -0.099 0.006 0.008 0.005 0.008 0.006 34 6.832 1.860 -0.047 1.782 1.743 1.778 -0.109 -0.101 -0.109 0.007 0.008 0.006 0.008 0.007 35 6.802 1.860 -0.042 1.754 1.753 1.751 -0.101 -0.109 -0.099 0.007 0.008 0.005 0.008 0.007 36 6.803 1.859 -0.042 1.748 1.762 1.749 -0.100 -0.109 -0.099 0.007 0.008 0.006 0.008 0.006 49 6.816 1.855 -0.041 1.763 1.754 1.763 -0.103 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 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 6.829 1.854 -0.042 1.771 1.760 1.768 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.817 1.855 -0.041 1.767 1.753 1.761 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.829 1.854 -0.043 1.771 1.759 1.770 -0.106 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 54 6.818 1.855 -0.041 1.768 1.753 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.813 1.855 -0.041 1.757 1.758 1.760 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.824 1.856 -0.043 1.767 1.760 1.766 -0.105 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 57 6.813 1.855 -0.041 1.758 1.757 1.761 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.828 1.856 -0.043 1.768 1.761 1.769 -0.106 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.827 1.856 -0.043 1.767 1.762 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.830 1.855 -0.043 1.769 1.761 1.770 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.771 1.764 1.768 -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 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.164 0.370 0.221 1.969 1.980 1.970 1.981 1.961 0.008 0.007 0.009 0.006 0.008 0.231 0.231 0.210 14 11.132 0.305 0.260 1.955 1.974 1.962 1.972 1.951 0.010 0.009 0.011 0.009 0.011 0.232 0.237 0.234 15 11.154 0.355 0.222 1.970 1.979 1.970 1.981 1.960 0.009 0.007 0.009 0.006 0.009 0.231 0.231 0.215 16 11.135 0.304 0.262 1.954 1.973 1.963 1.973 1.950 0.010 0.009 0.011 0.010 0.011 0.232 0.237 0.236 17 11.151 0.303 0.290 1.979 1.969 1.969 1.981 1.967 0.006 0.008 0.008 0.006 0.004 0.224 0.232 0.203 18 11.150 0.338 0.234 1.956 1.981 1.968 1.978 1.970 0.008 0.006 0.009 0.008 0.009 0.205 0.233 0.245 19 11.142 0.322 0.248 1.950 1.974 1.965 1.975 1.961 0.010 0.009 0.011 0.008 0.010 0.234 0.235 0.230 20 11.151 0.300 0.293 1.970 1.979 1.970 1.972 1.975 0.005 0.006 0.008 0.007 0.006 0.210 0.232 0.219 21 11.142 0.321 0.249 1.951 1.974 1.964 1.974 1.960 0.010 0.009 0.011 0.009 0.010 0.235 0.235 0.231 22 11.153 0.288 0.307 1.973 1.977 1.967 1.970 1.977 0.004 0.007 0.009 0.007 0.006 0.210 0.229 0.224 23 11.129 0.317 0.250 1.954 1.974 1.960 1.974 1.954 0.011 0.009 0.011 0.009 0.011 0.231 0.233 0.231 24 11.155 0.317 0.254 1.965 1.973 1.968 1.976 1.950 0.009 0.008 0.010 0.007 0.009 0.234 0.237 0.237 37 11.193 0.379 0.214 1.977 1.979 1.974 1.978 1.973 0.006 0.005 0.007 0.006 0.006 0.231 0.225 0.234 38 11.176 0.354 0.226 1.973 1.979 1.971 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.225 0.231 39 11.166 0.332 0.237 1.975 1.979 1.973 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.228 0.233 40 11.189 0.375 0.216 1.974 1.979 1.973 1.979 1.974 0.006 0.005 0.008 0.005 0.006 0.234 0.225 0.230 41 11.173 0.338 0.234 1.976 1.979 1.973 1.979 1.975 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.233 42 11.186 0.370 0.218 1.974 1.979 1.973 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.234 0.225 0.230 43 11.191 0.379 0.214 1.974 1.979 1.974 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.229 0.223 0.235 44 11.181 0.348 0.232 1.976 1.979 1.973 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.228 0.232 45 11.174 0.341 0.235 1.974 1.979 1.972 1.978 1.976 0.005 0.005 0.007 0.005 0.006 0.227 0.227 0.235 46 11.168 0.329 0.240 1.976 1.979 1.973 1.978 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.228 0.230 47 11.190 0.376 0.215 1.974 1.979 1.973 1.979 1.975 0.006 0.005 0.008 0.005 0.006 0.230 0.223 0.235 48 11.178 0.330 0.244 1.975 1.979 1.972 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.232 0.232 61 11.168 0.329 0.238 1.976 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 62 11.171 0.325 0.241 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.231 0.232 63 11.168 0.326 0.240 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.232 64 11.166 0.320 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.230 0.229 0.232 65 11.168 0.327 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.232 66 11.161 0.318 0.244 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.227 0.232 67 11.168 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.228 0.229 68 11.177 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.230 0.231 69 11.177 0.345 0.230 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.229 70 11.173 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 71 11.176 0.344 0.230 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.229 72 11.172 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.230 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 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 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.047 0.512 0.035 0.207 0.230 0.214 0.113 0.073 0.110 0.135 0.099 0.075 0.104 0.140 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1345 MB siesta: ============================== Begin CG move = 34 ============================== outcoor: Atomic coordinates (fractional): 0.46038223 0.43007158 0.38224232 1 1 O 0.48283095 0.91306659 0.37583722 1 2 O 0.98730699 0.17072477 0.37594002 1 3 O 0.97698434 0.67450270 0.37915243 1 4 O 0.64675267 0.17044383 0.37589645 1 5 O 0.65304155 0.67215186 0.37856077 1 6 O 0.81622928 0.42329517 0.37754339 1 7 O 0.81748345 0.92278944 0.37477481 1 8 O 0.16278409 0.43059436 0.37961231 1 9 O 0.15218722 0.91402744 0.37594883 1 10 O 0.31723884 0.16387108 0.37862276 1 11 O 0.31318119 0.65188382 0.38116475 1 12 O 0.64989181 0.33874849 0.36821471 2 13 Zn 0.65364953 0.83673632 0.36567679 2 14 Zn 0.98355021 0.33898811 0.36790455 2 15 Zn 0.98167695 0.83786033 0.36608480 2 16 Zn 0.31935675 0.31618338 0.36241928 2 17 Zn 0.31721198 0.82781828 0.36747072 2 18 Zn 0.48337103 0.07934431 0.36590525 2 19 Zn 0.49872711 0.60004932 0.36236216 2 20 Zn 0.15165690 0.08067912 0.36582011 2 21 Zn 0.12776483 0.60438924 0.35979151 2 22 Zn 0.81725020 0.08962915 0.36575624 2 23 Zn 0.81669436 0.58847949 0.36654490 2 24 Zn 0.64856688 0.33245057 0.32467377 1 25 O 0.65063655 0.82819220 0.32265078 1 26 O 0.98608693 0.33278781 0.32469624 1 27 O 0.98454550 0.82817847 0.32284537 1 28 O 0.31712049 0.32993196 0.32173543 1 29 O 0.31760318 0.82488863 0.32460077 1 30 O 0.48313137 0.08098883 0.32253211 1 31 O 0.48149921 0.58142552 0.32193846 1 32 O 0.15175839 0.08083385 0.32258011 1 33 O 0.14941998 0.58264365 0.32039930 1 34 O 0.81788261 0.08141200 0.32260831 1 35 O 0.81550350 0.57956330 0.32312228 1 36 O 0.81722875 0.41179466 0.31001123 2 37 Zn 0.81767491 0.91327543 0.30955475 2 38 Zn 0.14897477 0.41251570 0.30910430 2 39 Zn 0.15194639 0.91231636 0.30984662 2 40 Zn 0.48570141 0.41254876 0.30882645 2 41 Zn 0.48307613 0.91229629 0.30983261 2 42 Zn 0.65075296 0.16472381 0.30937656 2 43 Zn 0.65144022 0.66309999 0.30777408 2 44 Zn 0.31740336 0.16149496 0.30753053 2 45 Zn 0.31649175 0.66447903 0.30739309 2 46 Zn 0.98472653 0.16517830 0.30931209 2 47 Zn 0.97529862 0.66378654 0.30757909 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 0.31068091 0.50155220 0.39284566 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 -7.5062 D Electric field for dipole correction = 0.000000 -0.000000 0.002075 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.0678 -117980.6999 -117980.7779 0.0851 -5.1269 Dipole moment in unit cell = -0.0000 0.0000 -3.3780 D Electric field for dipole correction = 0.000000 -0.000000 0.000934 Ry/Bohr/e siesta: 2 -117984.9552 -117980.6713 -117980.7472 0.2071 -4.6056 Dipole moment in unit cell = -0.0000 0.0000 -7.1505 D Electric field for dipole correction = 0.000000 -0.000000 0.001976 Ry/Bohr/e siesta: 3 -117981.0485 -117980.7368 -117980.7866 0.0533 -5.1225 Dipole moment in unit cell = -0.0000 0.0000 -7.3515 D Electric field for dipole correction = 0.000000 -0.000000 0.002032 Ry/Bohr/e siesta: 4 -117981.0378 -117980.7251 -117980.8113 0.0316 -5.1215 Dipole moment in unit cell = -0.0000 0.0000 -7.2412 D Electric field for dipole correction = 0.000000 -0.000000 0.002001 Ry/Bohr/e siesta: 5 -117981.0395 -117980.7436 -117980.8236 0.0466 -5.1112 Dipole moment in unit cell = -0.0000 0.0000 -7.2989 D Electric field for dipole correction = 0.000000 -0.000000 0.002017 Ry/Bohr/e siesta: 6 -117981.0344 -117980.7539 -117980.8380 0.0382 -5.1009 Dipole moment in unit cell = -0.0000 0.0000 -7.3981 D Electric field for dipole correction = 0.000000 -0.000000 0.002045 Ry/Bohr/e siesta: 7 -117981.0268 -117980.7766 -117980.8589 0.0233 -5.0854 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 -117981.0270 -117980.7888 -117980.8681 0.0218 -5.0857 Dipole moment in unit cell = -0.0000 0.0000 -7.3483 D Electric field for dipole correction = 0.000000 -0.000000 0.002031 Ry/Bohr/e siesta: 9 -117981.0245 -117980.8414 -117980.9212 0.0194 -5.0804 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: 10 -117981.0251 -117980.8677 -117980.9462 0.0137 -5.0696 Dipole moment in unit cell = -0.0000 0.0000 -7.4133 D Electric field for dipole correction = 0.000000 -0.000000 0.002049 Ry/Bohr/e siesta: 11 -117981.0281 -117980.9295 -117981.0070 0.0131 -5.0487 Dipole moment in unit cell = -0.0000 0.0000 -7.3545 D Electric field for dipole correction = 0.000000 -0.000000 0.002033 Ry/Bohr/e siesta: 12 -117981.0282 -117980.9602 -117981.0352 0.0095 -5.0573 Dipole moment in unit cell = -0.0000 0.0000 -7.1881 D Electric field for dipole correction = 0.000000 -0.000000 0.001987 Ry/Bohr/e siesta: 13 -117981.0273 -117980.9780 -117981.0530 0.0173 -5.0788 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: 14 -117981.0269 -117980.9838 -117981.0615 0.0161 -5.0801 Dipole moment in unit cell = -0.0000 0.0000 -7.2482 D Electric field for dipole correction = 0.000000 -0.000000 0.002003 Ry/Bohr/e siesta: 15 -117981.0255 -117981.0021 -117981.0801 0.0085 -5.0769 Dipole moment in unit cell = -0.0000 0.0000 -7.2831 D Electric field for dipole correction = 0.000000 -0.000000 0.002013 Ry/Bohr/e siesta: 16 -117981.0252 -117981.0046 -117981.0817 0.0067 -5.0754 Dipole moment in unit cell = -0.0000 0.0000 -7.3424 D Electric field for dipole correction = 0.000000 -0.000000 0.002029 Ry/Bohr/e siesta: 17 -117981.0248 -117981.0101 -117981.0868 0.0030 -5.0703 Dipole moment in unit cell = -0.0000 0.0000 -7.3411 D Electric field for dipole correction = 0.000000 -0.000000 0.002029 Ry/Bohr/e siesta: 18 -117981.0245 -117981.0115 -117981.0876 0.0024 -5.0705 Dipole moment in unit cell = -0.0000 0.0000 -7.3505 D Electric field for dipole correction = 0.000000 -0.000000 0.002032 Ry/Bohr/e siesta: 19 -117981.0242 -117981.0159 -117981.0922 0.0019 -5.0705 Dipole moment in unit cell = -0.0000 0.0000 -7.3510 D Electric field for dipole correction = 0.000000 -0.000000 0.002032 Ry/Bohr/e siesta: 20 -117981.0242 -117981.0160 -117981.0926 0.0017 -5.0706 Dipole moment in unit cell = -0.0000 0.0000 -7.3526 D Electric field for dipole correction = 0.000000 -0.000000 0.002032 Ry/Bohr/e siesta: 21 -117981.0242 -117981.0165 -117981.0931 0.0012 -5.0718 Dipole moment in unit cell = -0.0000 0.0000 -7.3421 D Electric field for dipole correction = 0.000000 -0.000000 0.002029 Ry/Bohr/e siesta: 22 -117981.0241 -117981.0159 -117981.0925 0.0007 -5.0733 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: 23 -117981.0240 -117981.0163 -117981.0930 0.0007 -5.0739 Dipole moment in unit cell = -0.0000 0.0000 -7.3477 D Electric field for dipole correction = 0.000000 -0.000000 0.002031 Ry/Bohr/e siesta: 24 -117981.0240 -117981.0203 -117981.0971 0.0005 -5.0728 Dipole moment in unit cell = -0.0000 0.0000 -7.3425 D Electric field for dipole correction = 0.000000 -0.000000 0.002029 Ry/Bohr/e siesta: 25 -117981.0240 -117981.0212 -117981.0979 0.0004 -5.0735 Dipole moment in unit cell = -0.0000 0.0000 -7.3392 D Electric field for dipole correction = 0.000000 -0.000000 0.002029 Ry/Bohr/e siesta: E_KS(eV) = -117981.0226 siesta: Atomic forces (eV/Ang): 1 0.260579 -0.036891 -0.094366 2 0.066993 -0.114457 -0.004213 3 0.040332 -0.050384 -0.101283 4 0.356709 -0.203047 -0.202604 5 -0.068385 -0.004989 -0.082737 6 0.014802 0.142338 -0.019049 7 -0.005448 -0.178027 0.035392 8 -0.108879 0.086212 0.020162 9 0.393786 0.232066 0.174729 10 -0.023231 -0.047662 -0.023826 11 0.060358 -0.413270 -0.144672 12 -0.094272 -0.576043 0.144610 13 0.172122 -0.181375 0.019009 14 -0.184551 0.020907 0.222229 15 -0.087966 -0.208833 0.119441 16 0.188148 -0.018336 0.051261 17 -0.217141 -0.319066 -0.342243 18 0.027516 0.379146 0.245377 19 0.019122 0.096330 0.221011 20 0.158776 -0.196125 -0.247519 21 -0.080980 -0.070505 0.256925 22 -0.146547 0.195529 0.427030 23 0.052343 0.065110 0.150764 24 0.000815 -0.023339 0.205118 25 -0.066552 -0.021052 0.009622 26 -0.000385 -0.025771 -0.049322 27 -0.032331 -0.045264 -0.074890 28 0.008317 -0.040655 -0.015972 29 0.073852 0.033763 0.070176 30 -0.022520 0.023788 -0.153757 31 0.000910 -0.019435 -0.061796 32 0.080520 -0.107411 -0.035620 33 0.018983 0.007943 -0.081436 34 -0.090245 -0.069578 -0.133304 35 -0.017445 0.052802 -0.124970 36 -0.061059 0.082304 -0.015794 37 0.042524 0.000891 -0.065165 38 0.009579 -0.014951 -0.032378 39 0.048663 -0.109575 -0.172025 40 -0.016992 -0.020869 -0.069912 41 -0.017336 -0.038459 0.021578 42 0.018236 0.019206 -0.066970 43 -0.032598 -0.008012 -0.086304 44 0.064541 -0.007483 0.002613 45 0.024339 0.005460 0.089180 46 0.232452 0.081688 -0.112363 47 -0.007675 0.000233 -0.022751 48 -0.017220 0.054495 -0.059743 49 -0.007205 -0.008296 0.519232 50 0.000929 -0.054948 0.252728 51 0.010751 0.008754 0.182977 52 0.069248 -0.056217 0.404696 53 0.000406 0.039044 0.135302 54 -0.069166 -0.067937 0.395393 55 -0.028333 0.073756 0.599148 56 -0.014553 -0.040793 0.241181 57 0.024000 0.066657 0.513790 58 -0.040986 -0.020927 0.047800 59 -0.001428 0.043147 0.112403 60 0.023315 0.001623 0.073543 61 -0.017960 0.034407 0.107019 62 -0.012594 -0.051216 -0.045105 63 0.086250 0.001115 0.055095 64 0.016961 0.001065 -0.058349 65 -0.060195 -0.007498 0.053452 66 -0.018158 -0.023079 0.006814 67 -0.029635 -0.032127 -0.118265 68 -0.001892 0.066790 -0.137835 69 -0.023097 -0.077831 -0.100505 70 -0.004216 0.062086 -0.074750 71 0.053411 -0.097362 -0.114948 72 0.011797 0.070407 -0.072376 73 0.002096 -0.000645 -0.049333 74 -0.003006 0.014040 -0.004073 75 -0.007527 0.003984 -0.028962 76 -0.000357 0.011222 0.011457 77 0.009935 0.003989 -0.032139 78 0.005349 0.014208 -0.000624 79 0.004225 0.007476 0.031378 80 0.000556 -0.017035 0.018624 81 0.004198 0.014618 -0.000450 82 0.004137 -0.014576 0.019027 83 -0.005876 0.016917 0.010312 84 -0.002353 -0.018137 0.028211 85 -0.005240 0.033252 0.096754 86 -0.001240 0.040549 0.073648 87 -0.002118 0.033226 0.087138 88 -0.004643 0.042959 0.074363 89 0.005318 0.029902 0.105332 90 0.002984 0.039841 0.078699 91 -0.007824 -0.025075 -0.104406 92 -0.001238 -0.011750 -0.110055 93 0.001905 -0.028490 -0.106361 94 0.001749 -0.007734 -0.108071 95 0.004948 -0.027944 -0.116776 96 -0.001131 -0.006293 -0.107133 97 0.000210 0.024039 0.156363 98 0.001197 0.019410 0.161102 99 0.001194 0.023347 0.153556 100 0.000824 0.020466 0.160620 101 -0.000939 0.022491 0.153830 102 -0.000665 0.019908 0.161486 103 0.001897 -0.015171 0.016086 104 0.001957 -0.021404 0.015994 105 -0.002540 -0.014999 0.016906 106 -0.001249 -0.019587 0.014833 107 0.001058 -0.013980 0.017931 108 0.000419 -0.018781 0.018226 109 0.001220 -0.169929 -0.168620 110 0.000564 -0.168965 -0.172833 111 -0.001418 -0.168992 -0.168935 112 -0.000649 -0.168363 -0.172173 113 -0.000829 -0.168047 -0.168718 114 -0.000816 -0.169849 -0.172351 115 -0.001479 0.067108 -0.202592 116 -0.001752 0.071767 -0.203697 117 0.000777 0.066850 -0.201664 118 -0.000017 0.070002 -0.204802 119 0.000405 0.064921 -0.204999 120 -0.000069 0.071058 -0.203396 121 -0.000506 0.067680 -0.341823 122 -0.000335 0.066098 -0.338590 123 -0.000027 0.068690 -0.336726 124 0.000235 0.067003 -0.335468 125 0.000385 0.067123 -0.349790 126 0.000299 0.064774 -0.349916 127 -0.000070 -0.029916 -0.205592 128 0.000005 -0.030610 -0.207840 129 0.000030 -0.030763 -0.210540 130 -0.000044 -0.031095 -0.210019 131 0.000052 -0.028784 -0.197298 132 -0.000025 -0.029006 -0.196228 133 -0.551929 0.583563 -0.134791 ---------------------------------------- Tot 0.455424 -1.283471 -1.978224 ---------------------------------------- Max 0.599148 Res 0.132128 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.583563 constrained Stress-tensor-Voigt (kbar): -19.25 -18.98 -10.31 -0.22 -0.41 0.02 (Free)E + p*V (eV/cell) -117927.5521 Target enthalpy (eV/cell) -117981.0994 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 1.820 -0.021 1.735 1.734 1.736 -0.094 -0.082 -0.103 0.007 0.004 0.004 0.007 0.008 2 6.742 1.847 -0.026 1.663 1.896 1.622 -0.078 -0.137 -0.074 0.006 0.006 0.004 0.006 0.006 3 6.730 1.849 -0.025 1.641 1.886 1.637 -0.074 -0.136 -0.077 0.006 0.006 0.004 0.006 0.006 4 6.741 1.868 -0.033 1.633 1.854 1.668 -0.076 -0.130 -0.074 0.006 0.007 0.006 0.007 0.006 5 6.733 1.848 -0.026 1.640 1.892 1.637 -0.073 -0.136 -0.077 0.006 0.006 0.004 0.006 0.006 6 6.749 1.860 -0.031 1.636 1.874 1.661 -0.077 -0.133 -0.072 0.006 0.007 0.005 0.007 0.006 7 6.752 1.847 -0.027 1.626 1.913 1.657 -0.075 -0.141 -0.076 0.007 0.006 0.004 0.006 0.006 8 6.739 1.847 -0.026 1.630 1.893 1.649 -0.075 -0.135 -0.075 0.007 0.006 0.004 0.006 0.007 9 6.748 1.814 -0.019 1.736 1.737 1.724 -0.093 -0.082 -0.097 0.006 0.004 0.004 0.006 0.008 10 6.742 1.847 -0.026 1.662 1.895 1.624 -0.078 -0.137 -0.073 0.006 0.006 0.004 0.006 0.006 11 6.739 1.864 -0.031 1.656 1.875 1.626 -0.069 -0.133 -0.079 0.006 0.006 0.005 0.007 0.006 12 6.761 1.817 -0.022 1.731 1.745 1.742 -0.101 -0.087 -0.095 0.008 0.007 0.004 0.004 0.006 25 6.795 1.858 -0.040 1.760 1.739 1.749 -0.102 -0.104 -0.098 0.006 0.007 0.006 0.007 0.006 26 6.802 1.859 -0.041 1.754 1.757 1.750 -0.101 -0.108 -0.101 0.006 0.008 0.005 0.008 0.007 27 6.800 1.858 -0.041 1.762 1.745 1.750 -0.103 -0.106 -0.098 0.006 0.008 0.006 0.007 0.006 28 6.800 1.859 -0.041 1.752 1.758 1.749 -0.101 -0.109 -0.100 0.006 0.008 0.006 0.008 0.007 29 6.828 1.858 -0.045 1.783 1.747 1.767 -0.109 -0.103 -0.105 0.007 0.008 0.006 0.008 0.007 30 6.796 1.857 -0.040 1.757 1.736 1.759 -0.101 -0.104 -0.102 0.006 0.007 0.006 0.008 0.006 31 6.802 1.859 -0.042 1.755 1.757 1.747 -0.101 -0.108 -0.099 0.006 0.008 0.005 0.008 0.006 32 6.822 1.858 -0.045 1.776 1.739 1.774 -0.107 -0.101 -0.107 0.007 0.008 0.006 0.008 0.007 33 6.802 1.859 -0.042 1.755 1.756 1.749 -0.101 -0.108 -0.099 0.006 0.008 0.005 0.008 0.006 34 6.833 1.861 -0.047 1.783 1.743 1.779 -0.110 -0.101 -0.110 0.007 0.008 0.006 0.008 0.007 35 6.802 1.860 -0.042 1.755 1.750 1.753 -0.101 -0.108 -0.100 0.007 0.008 0.005 0.008 0.006 36 6.802 1.859 -0.042 1.748 1.761 1.750 -0.100 -0.109 -0.099 0.007 0.008 0.006 0.008 0.006 49 6.816 1.855 -0.041 1.763 1.753 1.763 -0.103 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 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 6.827 1.854 -0.042 1.770 1.760 1.767 -0.106 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.817 1.855 -0.041 1.767 1.753 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.829 1.854 -0.043 1.771 1.758 1.770 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.817 1.855 -0.041 1.767 1.753 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.812 1.855 -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 6.825 1.856 -0.043 1.767 1.760 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.813 1.855 -0.041 1.759 1.756 1.761 -0.102 -0.107 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.827 1.856 -0.043 1.768 1.760 1.769 -0.106 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.827 1.856 -0.043 1.768 1.761 1.768 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.830 1.855 -0.043 1.769 1.762 1.771 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.831 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 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.818 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.766 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.766 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 1.766 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.166 0.372 0.219 1.970 1.980 1.971 1.981 1.962 0.008 0.007 0.009 0.006 0.008 0.232 0.230 0.210 14 11.137 0.308 0.259 1.955 1.973 1.963 1.972 1.951 0.010 0.009 0.011 0.010 0.010 0.233 0.237 0.235 15 11.154 0.355 0.222 1.969 1.979 1.969 1.980 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.231 0.215 16 11.138 0.304 0.263 1.954 1.973 1.963 1.972 1.950 0.010 0.009 0.011 0.010 0.011 0.233 0.237 0.237 17 11.149 0.296 0.296 1.978 1.969 1.969 1.981 1.967 0.007 0.007 0.008 0.006 0.004 0.224 0.233 0.203 18 11.149 0.330 0.239 1.957 1.980 1.968 1.977 1.970 0.008 0.007 0.010 0.008 0.009 0.207 0.235 0.247 19 11.149 0.330 0.245 1.950 1.974 1.965 1.975 1.963 0.010 0.009 0.011 0.008 0.010 0.236 0.234 0.230 20 11.150 0.293 0.299 1.970 1.978 1.970 1.972 1.975 0.005 0.006 0.008 0.007 0.006 0.209 0.232 0.221 21 11.148 0.328 0.246 1.950 1.974 1.965 1.974 1.962 0.010 0.009 0.011 0.009 0.010 0.235 0.234 0.231 22 11.159 0.297 0.303 1.973 1.977 1.967 1.970 1.977 0.004 0.007 0.009 0.008 0.006 0.210 0.229 0.224 23 11.133 0.322 0.248 1.955 1.974 1.960 1.974 1.954 0.011 0.009 0.011 0.009 0.011 0.231 0.233 0.232 24 11.158 0.315 0.257 1.965 1.972 1.969 1.975 1.949 0.009 0.009 0.010 0.008 0.009 0.235 0.238 0.238 37 11.194 0.378 0.214 1.977 1.979 1.974 1.978 1.973 0.006 0.005 0.007 0.006 0.006 0.231 0.226 0.234 38 11.177 0.356 0.225 1.974 1.979 1.972 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.225 0.231 39 11.167 0.334 0.236 1.975 1.980 1.973 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.228 0.227 0.233 40 11.191 0.377 0.215 1.974 1.979 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.234 0.225 0.230 41 11.175 0.343 0.232 1.976 1.979 1.973 1.979 1.975 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.233 42 11.189 0.374 0.216 1.974 1.979 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.234 0.225 0.230 43 11.195 0.386 0.210 1.974 1.979 1.974 1.979 1.975 0.006 0.005 0.008 0.005 0.006 0.230 0.223 0.235 44 11.184 0.350 0.231 1.976 1.979 1.973 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.229 0.232 45 11.176 0.344 0.233 1.975 1.979 1.972 1.978 1.976 0.005 0.005 0.007 0.005 0.006 0.228 0.228 0.235 46 11.165 0.324 0.242 1.976 1.979 1.973 1.978 1.975 0.005 0.005 0.007 0.005 0.005 0.232 0.228 0.230 47 11.192 0.381 0.213 1.974 1.979 1.974 1.979 1.976 0.006 0.005 0.008 0.005 0.006 0.229 0.223 0.235 48 11.179 0.333 0.243 1.975 1.979 1.972 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.232 0.232 61 11.169 0.329 0.237 1.976 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 62 11.171 0.325 0.241 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.231 0.232 63 11.168 0.326 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.232 64 11.165 0.320 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.230 0.229 0.232 65 11.169 0.327 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.232 66 11.162 0.318 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.227 0.232 67 11.168 0.336 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.229 68 11.177 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 0.230 0.231 69 11.177 0.345 0.229 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.229 70 11.172 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 71 11.176 0.345 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.229 72 11.172 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.230 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 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 0.320 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 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.061 0.526 0.034 0.205 0.229 0.213 0.119 0.073 0.110 0.134 0.098 0.075 0.105 0.141 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1347 MB siesta: ============================== Begin CG move = 35 ============================== outcoor: Atomic coordinates (fractional): 0.45834503 0.43022558 0.38267282 1 1 O 0.48333363 0.91450323 0.37544434 1 2 O 0.98649737 0.17099396 0.37564341 1 3 O 0.97860179 0.67396608 0.37884926 1 4 O 0.64754781 0.17090226 0.37554192 1 5 O 0.65361402 0.67257339 0.37794552 1 6 O 0.81597046 0.42277868 0.37705937 1 7 O 0.81729633 0.92285321 0.37459495 1 8 O 0.16291445 0.43163235 0.38002561 1 9 O 0.15165057 0.91525179 0.37555802 1 10 O 0.31723037 0.16257700 0.37809713 1 11 O 0.31190904 0.65152612 0.38140482 1 12 O 0.65008399 0.33852518 0.36805157 2 13 Zn 0.65287037 0.83723138 0.36566487 2 14 Zn 0.98373310 0.33885933 0.36793031 2 15 Zn 0.98218414 0.83765303 0.36615425 2 16 Zn 0.31798438 0.31644005 0.36237085 2 17 Zn 0.31733490 0.82963097 0.36770956 2 18 Zn 0.48414741 0.08107514 0.36579879 2 19 Zn 0.49847414 0.59834312 0.36253215 2 20 Zn 0.15054303 0.08202418 0.36577360 2 21 Zn 0.12869456 0.60478189 0.35979564 2 22 Zn 0.81740178 0.08957170 0.36573154 2 23 Zn 0.81750412 0.58840501 0.36638374 2 24 Zn 0.64824639 0.33217499 0.32455694 1 25 O 0.65060831 0.82825440 0.32249108 1 26 O 0.98637236 0.33239962 0.32456585 1 27 O 0.98462328 0.82814917 0.32285824 1 28 O 0.31719974 0.33015744 0.32177571 1 29 O 0.31763609 0.82497013 0.32454034 1 30 O 0.48323155 0.08103705 0.32232149 1 31 O 0.48238100 0.58058660 0.32202812 1 32 O 0.15190161 0.08084322 0.32237588 1 33 O 0.14990069 0.58241578 0.32037805 1 34 O 0.81772319 0.08137399 0.32235640 1 35 O 0.81592561 0.57971496 0.32290019 1 36 O 0.81743932 0.41163004 0.30997186 2 37 Zn 0.81783023 0.91312182 0.30954250 2 38 Zn 0.14905172 0.41234939 0.30889833 2 39 Zn 0.15205256 0.91218335 0.30980545 2 40 Zn 0.48564087 0.41229264 0.30875933 2 41 Zn 0.48293990 0.91230203 0.30977539 2 42 Zn 0.65072288 0.16450242 0.30926786 2 43 Zn 0.65162577 0.66306562 0.30783331 2 44 Zn 0.31751001 0.16159570 0.30757988 2 45 Zn 0.31726014 0.66436804 0.30742338 2 46 Zn 0.98472300 0.16485437 0.30930111 2 47 Zn 0.97608568 0.66396177 0.30756704 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 0.30811482 0.50332688 0.39323595 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 -6.8692 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 -117981.1022 -117981.3076 -117981.3843 0.0483 -5.0167 Dipole moment in unit cell = -0.0000 0.0000 -15.6855 D Electric field for dipole correction = 0.000000 -0.000000 0.004335 Ry/Bohr/e siesta: 2 -117986.8154 -117980.3533 -117980.4345 1.3696 -3.5346 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 -117981.0797 -117981.2823 -117981.3355 0.0626 -4.9884 Dipole moment in unit cell = -0.0000 0.0000 -7.3325 D Electric field for dipole correction = 0.000000 -0.000000 0.002027 Ry/Bohr/e siesta: 4 -117981.0786 -117981.2804 -117981.3544 0.0619 -4.9930 Dipole moment in unit cell = -0.0000 0.0000 -6.9952 D Electric field for dipole correction = 0.000000 -0.000000 0.001933 Ry/Bohr/e siesta: 5 -117981.0687 -117981.2459 -117981.3200 0.0499 -5.0568 Dipole moment in unit cell = -0.0000 0.0000 -7.0369 D Electric field for dipole correction = 0.000000 -0.000000 0.001945 Ry/Bohr/e siesta: 6 -117981.0685 -117981.2426 -117981.3211 0.0503 -5.0539 Dipole moment in unit cell = -0.0000 0.0000 -6.9675 D Electric field for dipole correction = 0.000000 -0.000000 0.001926 Ry/Bohr/e siesta: 7 -117981.0726 -117981.1383 -117981.2158 0.0227 -5.0950 Dipole moment in unit cell = -0.0000 0.0000 -6.9768 D Electric field for dipole correction = 0.000000 -0.000000 0.001928 Ry/Bohr/e siesta: 8 -117981.0725 -117981.1293 -117981.2111 0.0202 -5.0956 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: 9 -117981.0643 -117981.0779 -117981.1599 0.0138 -5.0556 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: 10 -117981.0640 -117981.0761 -117981.1537 0.0132 -5.0553 Dipole moment in unit cell = -0.0000 0.0000 -7.3796 D Electric field for dipole correction = 0.000000 -0.000000 0.002040 Ry/Bohr/e siesta: 11 -117981.0638 -117981.0599 -117981.1375 0.0085 -5.0450 Dipole moment in unit cell = -0.0000 0.0000 -7.3648 D Electric field for dipole correction = 0.000000 -0.000000 0.002036 Ry/Bohr/e siesta: 12 -117981.0635 -117981.0583 -117981.1353 0.0082 -5.0470 Dipole moment in unit cell = -0.0000 0.0000 -7.2471 D Electric field for dipole correction = 0.000000 -0.000000 0.002003 Ry/Bohr/e siesta: 13 -117981.0624 -117981.0551 -117981.1322 0.0058 -5.0523 Dipole moment in unit cell = -0.0000 0.0000 -7.2303 D Electric field for dipole correction = 0.000000 -0.000000 0.001998 Ry/Bohr/e siesta: 14 -117981.0624 -117981.0550 -117981.1325 0.0047 -5.0530 Dipole moment in unit cell = -0.0000 0.0000 -7.2217 D Electric field for dipole correction = 0.000000 -0.000000 0.001996 Ry/Bohr/e siesta: 15 -117981.0626 -117981.0539 -117981.1315 0.0032 -5.0521 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: 16 -117981.0626 -117981.0539 -117981.1313 0.0035 -5.0528 Dipole moment in unit cell = -0.0000 0.0000 -7.1982 D Electric field for dipole correction = 0.000000 -0.000000 0.001990 Ry/Bohr/e siesta: 17 -117981.0625 -117981.0556 -117981.1330 0.0019 -5.0539 Dipole moment in unit cell = -0.0000 0.0000 -7.1944 D Electric field for dipole correction = 0.000000 -0.000000 0.001989 Ry/Bohr/e siesta: 18 -117981.0626 -117981.0572 -117981.1347 0.0016 -5.0537 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: 19 -117981.0626 -117981.0579 -117981.1355 0.0020 -5.0526 Dipole moment in unit cell = -0.0000 0.0000 -7.1954 D Electric field for dipole correction = 0.000000 -0.000000 0.001989 Ry/Bohr/e siesta: 20 -117981.0625 -117981.0585 -117981.1360 0.0011 -5.0526 Dipole moment in unit cell = -0.0000 0.0000 -7.1994 D Electric field for dipole correction = 0.000000 -0.000000 0.001990 Ry/Bohr/e siesta: 21 -117981.0625 -117981.0592 -117981.1367 0.0013 -5.0522 Dipole moment in unit cell = -0.0000 0.0000 -7.1840 D Electric field for dipole correction = 0.000000 -0.000000 0.001986 Ry/Bohr/e siesta: 22 -117981.0624 -117981.0600 -117981.1375 0.0007 -5.0543 Dipole moment in unit cell = -0.0000 0.0000 -7.1862 D Electric field for dipole correction = 0.000000 -0.000000 0.001986 Ry/Bohr/e siesta: 23 -117981.0624 -117981.0603 -117981.1380 0.0004 -5.0543 Dipole moment in unit cell = -0.0000 0.0000 -7.1848 D Electric field for dipole correction = 0.000000 -0.000000 0.001986 Ry/Bohr/e siesta: E_KS(eV) = -117981.0605 siesta: Atomic forces (eV/Ang): 1 0.133836 0.019352 -0.125569 2 0.017401 -0.117424 0.082314 3 0.065035 -0.045073 0.001621 4 0.161276 -0.123705 -0.096398 5 -0.072350 -0.049058 0.017699 6 -0.017803 0.071557 0.084141 7 0.037516 -0.068776 0.049976 8 -0.057357 0.041478 0.017916 9 0.046836 -0.025415 0.023335 10 0.012030 -0.066012 0.069916 11 0.030021 -0.165894 -0.036250 12 0.002916 -0.103942 0.058815 13 0.060792 -0.085133 -0.001486 14 -0.057034 -0.028064 0.121951 15 -0.052937 -0.103807 0.053137 16 0.067498 0.016840 0.011168 17 -0.071370 -0.192158 -0.166792 18 0.005652 0.029073 0.104071 19 -0.032688 -0.111532 0.142273 20 0.107029 -0.168164 -0.135880 21 0.043702 -0.135824 0.155884 22 -0.091877 0.100439 0.213603 23 0.013520 0.021081 0.064629 24 -0.053347 -0.011814 0.135506 25 -0.029442 -0.008782 -0.001123 26 -0.005016 -0.014708 -0.017553 27 -0.017688 -0.012648 -0.044228 28 0.013731 -0.030983 -0.019656 29 0.035293 0.020786 0.035609 30 -0.018030 -0.008729 -0.083025 31 0.001892 -0.018349 -0.024607 32 0.002091 -0.033459 -0.044150 33 0.001288 0.002419 -0.038427 34 -0.076580 -0.075325 -0.124423 35 -0.003189 0.035333 -0.050044 36 -0.038603 0.043645 0.003901 37 0.008823 0.018009 -0.048676 38 -0.003768 -0.001894 -0.026622 39 0.037616 -0.079430 -0.073438 40 -0.027359 0.001493 -0.045751 41 -0.011759 -0.011110 0.036881 42 0.031288 0.016199 -0.038744 43 -0.021874 0.003683 -0.056740 44 0.039158 -0.005997 -0.006238 45 0.012974 0.002049 0.047326 46 0.186620 0.071114 -0.100559 47 0.003743 0.003511 -0.040670 48 -0.065639 0.030559 -0.042728 49 -0.005876 -0.012934 0.496208 50 0.005713 -0.059185 0.229720 51 0.015365 0.012052 0.113074 52 0.067808 -0.062301 0.380595 53 -0.007579 0.037533 0.104370 54 -0.072244 -0.068145 0.361051 55 -0.029778 0.078533 0.555710 56 -0.020721 -0.044504 0.241221 57 0.024279 0.070473 0.483169 58 -0.030637 -0.021067 0.028417 59 -0.000176 0.054941 0.109965 60 0.027337 -0.004631 0.083440 61 -0.013096 0.033976 0.116489 62 -0.017320 -0.046687 -0.031681 63 0.082047 0.002374 0.062522 64 0.024964 0.007607 -0.055991 65 -0.060649 -0.003128 0.065499 66 -0.017963 -0.011192 0.007036 67 -0.022624 -0.044936 -0.124155 68 -0.001441 0.068219 -0.133674 69 -0.033586 -0.090507 -0.100049 70 -0.007304 0.063862 -0.073180 71 0.057341 -0.099407 -0.112930 72 0.014034 0.065599 -0.062388 73 0.001367 -0.000478 -0.053814 74 -0.001925 0.013367 -0.007378 75 -0.007164 0.003979 -0.032866 76 -0.001267 0.009836 0.008203 77 0.010349 0.003426 -0.037221 78 0.005743 0.012582 -0.000528 79 0.003225 0.009249 0.030147 80 0.000328 -0.017764 0.016122 81 0.005574 0.016402 -0.001991 82 0.004587 -0.015139 0.015294 83 -0.006296 0.017381 0.008335 84 -0.002687 -0.017647 0.023684 85 -0.005100 0.031930 0.099930 86 -0.002296 0.041582 0.075244 87 -0.002429 0.032009 0.090099 88 -0.003652 0.043609 0.075871 89 0.005453 0.028896 0.107166 90 0.003017 0.040598 0.081660 91 -0.007904 -0.025615 -0.104576 92 -0.001613 -0.011079 -0.108099 93 0.001694 -0.028095 -0.104993 94 0.001453 -0.007635 -0.105789 95 0.005241 -0.027535 -0.115766 96 -0.000460 -0.006196 -0.105251 97 0.000266 0.024346 0.155471 98 0.001028 0.019305 0.160621 99 0.001180 0.023667 0.152688 100 0.001015 0.020238 0.159989 101 -0.000942 0.022716 0.152941 102 -0.000664 0.019711 0.160564 103 0.001957 -0.015239 0.015502 104 0.002004 -0.021294 0.014903 105 -0.002606 -0.014990 0.016239 106 -0.001362 -0.019453 0.013875 107 0.001023 -0.013794 0.017455 108 0.000488 -0.018719 0.017234 109 0.001239 -0.170268 -0.168255 110 0.000744 -0.169101 -0.172568 111 -0.001414 -0.169355 -0.168458 112 -0.000714 -0.168467 -0.172112 113 -0.000846 -0.168455 -0.168344 114 -0.000920 -0.169935 -0.172116 115 -0.001551 0.067113 -0.202468 116 -0.001830 0.072046 -0.203438 117 0.000776 0.066912 -0.201521 118 0.000042 0.070211 -0.204466 119 0.000487 0.064916 -0.204869 120 -0.000042 0.071368 -0.203221 121 -0.000504 0.067750 -0.342086 122 -0.000391 0.066053 -0.338800 123 -0.000016 0.068765 -0.336960 124 0.000264 0.066945 -0.335688 125 0.000378 0.067183 -0.350018 126 0.000314 0.064695 -0.350126 127 -0.000069 -0.029914 -0.205509 128 -0.000007 -0.030619 -0.207747 129 0.000029 -0.030763 -0.210453 130 -0.000036 -0.031104 -0.209930 131 0.000051 -0.028778 -0.197213 132 -0.000022 -0.029017 -0.196141 133 -0.071544 0.193012 -0.071461 ---------------------------------------- Tot 0.264803 -1.442688 -1.916668 ---------------------------------------- Max 0.555710 Res 0.100922 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.213603 constrained Stress-tensor-Voigt (kbar): -19.83 -19.44 -10.46 -0.27 -0.36 -0.06 (Free)E + p*V (eV/cell) -117926.3008 Target enthalpy (eV/cell) -117981.1382 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 1.820 -0.020 1.731 1.732 1.735 -0.093 -0.083 -0.102 0.007 0.004 0.004 0.007 0.008 2 6.748 1.846 -0.026 1.664 1.902 1.625 -0.078 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 3 6.739 1.848 -0.026 1.642 1.895 1.640 -0.074 -0.137 -0.077 0.006 0.006 0.004 0.006 0.006 4 6.748 1.866 -0.033 1.638 1.859 1.669 -0.077 -0.131 -0.074 0.006 0.007 0.006 0.007 0.006 5 6.740 1.847 -0.026 1.640 1.899 1.641 -0.074 -0.137 -0.077 0.006 0.006 0.004 0.006 0.007 6 6.754 1.857 -0.031 1.637 1.881 1.662 -0.077 -0.134 -0.073 0.006 0.007 0.005 0.007 0.006 7 6.756 1.846 -0.027 1.632 1.916 1.656 -0.076 -0.141 -0.076 0.007 0.006 0.004 0.006 0.006 8 6.740 1.847 -0.026 1.631 1.895 1.649 -0.075 -0.135 -0.075 0.007 0.006 0.004 0.006 0.007 9 6.756 1.815 -0.020 1.739 1.734 1.737 -0.095 -0.082 -0.101 0.006 0.004 0.004 0.006 0.008 10 6.747 1.845 -0.026 1.662 1.900 1.627 -0.079 -0.138 -0.073 0.006 0.006 0.004 0.006 0.006 11 6.745 1.861 -0.031 1.659 1.880 1.629 -0.071 -0.134 -0.078 0.006 0.006 0.005 0.007 0.007 12 6.768 1.818 -0.023 1.746 1.742 1.743 -0.106 -0.086 -0.095 0.009 0.007 0.004 0.004 0.006 25 6.795 1.858 -0.040 1.761 1.738 1.749 -0.102 -0.104 -0.098 0.006 0.007 0.006 0.007 0.006 26 6.802 1.859 -0.041 1.754 1.758 1.749 -0.101 -0.109 -0.100 0.006 0.008 0.006 0.008 0.007 27 6.799 1.858 -0.041 1.760 1.745 1.749 -0.103 -0.106 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.800 1.859 -0.041 1.752 1.757 1.749 -0.101 -0.109 -0.100 0.006 0.008 0.006 0.008 0.007 29 6.828 1.859 -0.046 1.784 1.745 1.768 -0.110 -0.102 -0.105 0.007 0.008 0.006 0.008 0.007 30 6.794 1.858 -0.040 1.755 1.737 1.757 -0.101 -0.104 -0.102 0.006 0.007 0.006 0.008 0.006 31 6.803 1.859 -0.042 1.755 1.759 1.746 -0.101 -0.109 -0.099 0.006 0.008 0.005 0.008 0.006 32 6.821 1.858 -0.045 1.775 1.738 1.774 -0.107 -0.101 -0.107 0.007 0.008 0.006 0.008 0.007 33 6.803 1.859 -0.042 1.755 1.758 1.747 -0.101 -0.109 -0.099 0.006 0.008 0.005 0.008 0.006 34 6.832 1.861 -0.047 1.782 1.743 1.778 -0.109 -0.101 -0.109 0.007 0.008 0.006 0.008 0.007 35 6.802 1.860 -0.042 1.754 1.753 1.752 -0.101 -0.109 -0.099 0.007 0.008 0.005 0.008 0.007 36 6.802 1.859 -0.042 1.748 1.762 1.749 -0.100 -0.109 -0.099 0.007 0.008 0.006 0.008 0.006 49 6.816 1.855 -0.041 1.763 1.754 1.763 -0.103 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 50 6.819 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 6.829 1.854 -0.042 1.771 1.760 1.768 -0.106 -0.105 -0.106 0.007 0.008 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 6.829 1.854 -0.043 1.771 1.759 1.770 -0.106 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 54 6.818 1.855 -0.041 1.768 1.753 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.813 1.855 -0.041 1.757 1.758 1.760 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.824 1.856 -0.043 1.767 1.760 1.766 -0.105 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 57 6.813 1.855 -0.041 1.758 1.756 1.761 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.828 1.856 -0.043 1.768 1.761 1.769 -0.106 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.827 1.856 -0.043 1.767 1.762 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.830 1.855 -0.043 1.769 1.762 1.771 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.771 1.764 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 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.164 0.370 0.221 1.969 1.980 1.970 1.981 1.962 0.008 0.007 0.009 0.006 0.008 0.231 0.231 0.210 14 11.133 0.306 0.259 1.955 1.973 1.962 1.972 1.951 0.010 0.009 0.011 0.010 0.011 0.232 0.237 0.234 15 11.154 0.355 0.222 1.970 1.979 1.970 1.981 1.960 0.009 0.007 0.009 0.006 0.009 0.231 0.231 0.215 16 11.135 0.304 0.263 1.954 1.973 1.963 1.973 1.950 0.010 0.009 0.011 0.010 0.011 0.232 0.237 0.236 17 11.150 0.302 0.291 1.979 1.969 1.969 1.981 1.967 0.006 0.008 0.008 0.006 0.004 0.224 0.232 0.203 18 11.150 0.337 0.235 1.956 1.981 1.968 1.978 1.970 0.008 0.006 0.009 0.008 0.009 0.205 0.233 0.245 19 11.143 0.323 0.248 1.950 1.974 1.965 1.975 1.961 0.010 0.009 0.011 0.008 0.010 0.235 0.235 0.230 20 11.151 0.299 0.294 1.970 1.979 1.970 1.972 1.975 0.005 0.006 0.008 0.007 0.006 0.210 0.232 0.219 21 11.143 0.323 0.248 1.951 1.974 1.964 1.974 1.961 0.010 0.009 0.011 0.009 0.010 0.235 0.235 0.231 22 11.154 0.289 0.307 1.973 1.977 1.967 1.970 1.977 0.004 0.007 0.009 0.007 0.006 0.210 0.229 0.224 23 11.130 0.318 0.249 1.954 1.974 1.960 1.974 1.954 0.011 0.009 0.011 0.009 0.011 0.231 0.233 0.231 24 11.156 0.316 0.255 1.965 1.973 1.968 1.976 1.950 0.009 0.009 0.010 0.007 0.009 0.234 0.237 0.237 37 11.194 0.379 0.214 1.977 1.979 1.974 1.978 1.973 0.006 0.005 0.007 0.006 0.006 0.231 0.225 0.234 38 11.176 0.354 0.226 1.973 1.979 1.971 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.225 0.231 39 11.166 0.333 0.237 1.975 1.979 1.973 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.228 0.233 40 11.189 0.375 0.216 1.974 1.979 1.973 1.979 1.974 0.006 0.005 0.008 0.005 0.006 0.234 0.225 0.230 41 11.173 0.339 0.234 1.976 1.979 1.973 1.979 1.975 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.233 42 11.187 0.371 0.218 1.974 1.979 1.973 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.234 0.225 0.230 43 11.192 0.380 0.213 1.974 1.979 1.974 1.979 1.975 0.006 0.005 0.008 0.005 0.006 0.230 0.223 0.235 44 11.182 0.348 0.232 1.976 1.979 1.973 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.228 0.232 45 11.174 0.342 0.234 1.974 1.979 1.972 1.978 1.976 0.005 0.005 0.007 0.005 0.006 0.227 0.227 0.235 46 11.167 0.328 0.240 1.976 1.979 1.973 1.978 1.975 0.005 0.005 0.007 0.005 0.005 0.232 0.228 0.230 47 11.190 0.377 0.215 1.974 1.979 1.973 1.979 1.975 0.006 0.005 0.008 0.005 0.006 0.230 0.223 0.235 48 11.178 0.331 0.243 1.975 1.979 1.972 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.232 0.232 61 11.168 0.329 0.238 1.976 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 62 11.171 0.325 0.241 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.231 0.232 63 11.168 0.326 0.240 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.232 64 11.166 0.320 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.230 0.229 0.232 65 11.169 0.327 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.232 66 11.161 0.318 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.227 0.232 67 11.168 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.228 0.229 68 11.177 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.230 0.231 69 11.177 0.345 0.230 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.229 70 11.172 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 71 11.176 0.344 0.230 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.229 72 11.172 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.230 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 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 2.049 0.515 0.034 0.207 0.230 0.214 0.114 0.073 0.110 0.135 0.099 0.075 0.104 0.140 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 12. Mean atomic displacement = 0.0172 * Maximum dynamic memory allocated = 1351 MB siesta: ============================== Begin CG move = 36 ============================== outcoor: Atomic coordinates (fractional): 0.46092439 0.43024417 0.38215103 1 1 O 0.48309787 0.91262616 0.37586874 1 2 O 0.98761659 0.17048348 0.37586672 1 3 O 0.97867985 0.67351405 0.37892018 1 4 O 0.64638124 0.17022354 0.37583412 1 5 O 0.65304659 0.67275218 0.37853831 1 6 O 0.81646117 0.42268969 0.37749970 1 7 O 0.81697978 0.92309121 0.37475753 1 8 O 0.16318963 0.43068510 0.37975552 1 9 O 0.15214548 0.91388649 0.37596099 1 10 O 0.31747523 0.16239824 0.37843008 1 11 O 0.31287879 0.65107696 0.38132055 1 12 O 0.65042408 0.33810547 0.36817058 2 13 Zn 0.65299692 0.83666989 0.36586941 2 14 Zn 0.98317636 0.33824077 0.36799640 2 15 Zn 0.98234312 0.83792317 0.36612049 2 16 Zn 0.31843840 0.31492666 0.36213928 2 17 Zn 0.31728835 0.82848226 0.36769882 2 18 Zn 0.48330997 0.07901972 0.36610628 2 19 Zn 0.49951287 0.59845539 0.36218765 2 20 Zn 0.15171911 0.08008863 0.36605831 2 21 Zn 0.12727267 0.60518093 0.36013528 2 22 Zn 0.81739643 0.08975953 0.36585361 2 23 Zn 0.81647768 0.58837913 0.36672107 2 24 Zn 0.64825090 0.33231960 0.32464207 1 25 O 0.65058947 0.82810690 0.32258175 1 26 O 0.98601942 0.33260142 0.32459191 1 27 O 0.98467451 0.82795775 0.32281713 1 28 O 0.31742122 0.33013271 0.32180287 1 29 O 0.31746833 0.82484941 0.32445209 1 30 O 0.48317204 0.08087490 0.32243873 1 31 O 0.48174150 0.58098057 0.32189057 1 32 O 0.15180528 0.08085289 0.32246619 1 33 O 0.14893447 0.58206696 0.32019423 1 34 O 0.81781647 0.08164543 0.32246355 1 35 O 0.81530477 0.57990247 0.32307170 1 36 O 0.81735275 0.41187647 0.30992306 2 37 Zn 0.81768472 0.91322308 0.30950890 2 38 Zn 0.14929338 0.41192652 0.30893376 2 39 Zn 0.15175616 0.91229260 0.30976268 2 40 Zn 0.48559247 0.41240675 0.30886844 2 41 Zn 0.48328989 0.91240924 0.30975580 2 42 Zn 0.65057144 0.16469250 0.30925770 2 43 Zn 0.65179886 0.66304992 0.30777923 2 44 Zn 0.31753375 0.16153485 0.30761909 2 45 Zn 0.31817136 0.66494002 0.30723951 2 46 Zn 0.98475537 0.16511956 0.30924403 2 47 Zn 0.97497845 0.66404169 0.30750745 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 0.30945567 0.50333466 0.39283089 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 New_DM. Step: 37 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = -0.0000 0.0000 -7.3488 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 -117981.1040 -117980.8695 -117980.9472 0.0339 -5.1079 Dipole moment in unit cell = -0.0000 0.0000 -8.1478 D Electric field for dipole correction = 0.000000 -0.000000 0.002252 Ry/Bohr/e siesta: 2 -117982.1440 -117980.9857 -117981.0645 1.0941 -4.5259 Dipole moment in unit cell = -0.0000 0.0000 -7.3994 D Electric field for dipole correction = 0.000000 -0.000000 0.002045 Ry/Bohr/e siesta: 3 -117981.0973 -117980.8850 -117980.9520 0.0250 -5.0892 Dipole moment in unit cell = -0.0000 0.0000 -7.4055 D Electric field for dipole correction = 0.000000 -0.000000 0.002047 Ry/Bohr/e siesta: 4 -117981.0967 -117980.8905 -117980.9671 0.0243 -5.0841 Dipole moment in unit cell = -0.0000 0.0000 -7.3652 D Electric field for dipole correction = 0.000000 -0.000000 0.002036 Ry/Bohr/e siesta: 5 -117981.0927 -117980.9134 -117980.9898 0.0218 -5.0806 Dipole moment in unit cell = -0.0000 0.0000 -7.3684 D Electric field for dipole correction = 0.000000 -0.000000 0.002037 Ry/Bohr/e siesta: 6 -117981.0922 -117980.9301 -117981.0080 0.0197 -5.0720 Dipole moment in unit cell = -0.0000 0.0000 -7.4255 D Electric field for dipole correction = 0.000000 -0.000000 0.002052 Ry/Bohr/e siesta: 7 -117981.0945 -117980.9921 -117981.0699 0.0129 -5.0493 Dipole moment in unit cell = -0.0000 0.0000 -7.4023 D Electric field for dipole correction = 0.000000 -0.000000 0.002046 Ry/Bohr/e siesta: 8 -117981.0953 -117981.0086 -117981.0839 0.0101 -5.0471 Dipole moment in unit cell = -0.0000 0.0000 -7.2604 D Electric field for dipole correction = 0.000000 -0.000000 0.002007 Ry/Bohr/e siesta: 9 -117981.0941 -117981.0527 -117981.1280 0.0078 -5.0659 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: 10 -117981.0938 -117981.0638 -117981.1401 0.0086 -5.0725 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: 11 -117981.0937 -117981.0692 -117981.1463 0.0073 -5.0663 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: 12 -117981.0934 -117981.0712 -117981.1473 0.0068 -5.0674 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: 13 -117981.0921 -117981.0818 -117981.1582 0.0047 -5.0738 Dipole moment in unit cell = -0.0000 0.0000 -7.2962 D Electric field for dipole correction = 0.000000 -0.000000 0.002017 Ry/Bohr/e siesta: 14 -117981.0921 -117981.0831 -117981.1601 0.0040 -5.0705 Dipole moment in unit cell = -0.0000 0.0000 -7.3192 D Electric field for dipole correction = 0.000000 -0.000000 0.002023 Ry/Bohr/e siesta: 15 -117981.0919 -117981.0857 -117981.1622 0.0016 -5.0691 Dipole moment in unit cell = -0.0000 0.0000 -7.3317 D Electric field for dipole correction = 0.000000 -0.000000 0.002026 Ry/Bohr/e siesta: 16 -117981.0918 -117981.0873 -117981.1637 0.0013 -5.0685 Dipole moment in unit cell = -0.0000 0.0000 -7.3213 D Electric field for dipole correction = 0.000000 -0.000000 0.002024 Ry/Bohr/e siesta: 17 -117981.0917 -117981.0879 -117981.1643 0.0014 -5.0706 Dipole moment in unit cell = -0.0000 0.0000 -7.3143 D Electric field for dipole correction = 0.000000 -0.000000 0.002022 Ry/Bohr/e siesta: 18 -117981.0916 -117981.0878 -117981.1643 0.0015 -5.0719 Dipole moment in unit cell = -0.0000 0.0000 -7.3178 D Electric field for dipole correction = 0.000000 -0.000000 0.002023 Ry/Bohr/e siesta: 19 -117981.0916 -117981.0895 -117981.1662 0.0006 -5.0718 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: 20 -117981.0916 -117981.0902 -117981.1668 0.0006 -5.0717 Dipole moment in unit cell = -0.0000 0.0000 -7.3158 D Electric field for dipole correction = 0.000000 -0.000000 0.002022 Ry/Bohr/e siesta: 21 -117981.0916 -117981.0907 -117981.1674 0.0006 -5.0720 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: 22 -117981.0916 -117981.0909 -117981.1676 0.0005 -5.0713 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: 23 -117981.0916 -117981.0911 -117981.1678 0.0005 -5.0715 Dipole moment in unit cell = -0.0000 0.0000 -7.3215 D Electric field for dipole correction = 0.000000 -0.000000 0.002024 Ry/Bohr/e siesta: 24 -117981.0915 -117981.0908 -117981.1675 0.0002 -5.0713 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: E_KS(eV) = -117981.0908 siesta: Atomic forces (eV/Ang): 1 -0.095868 0.067555 -0.047238 2 0.003341 -0.029213 0.041870 3 0.032087 -0.090493 -0.055878 4 -0.084287 0.071216 0.017316 5 -0.017731 -0.040388 -0.048357 6 -0.047864 -0.008568 -0.026433 7 -0.031285 -0.092124 0.043331 8 0.011801 -0.027639 -0.005074 9 0.264477 0.111289 0.107252 10 -0.004657 -0.068102 0.035440 11 0.025406 -0.232896 -0.074061 12 -0.011761 -0.005051 0.004036 13 0.051230 -0.029542 0.009560 14 -0.043908 0.062747 0.048759 15 0.038703 -0.013253 0.026750 16 -0.014219 -0.064180 0.032061 17 -0.109035 -0.246075 -0.084775 18 0.015407 0.151305 0.073168 19 0.097938 0.086460 0.078999 20 0.247877 -0.135492 -0.154291 21 -0.139594 -0.026009 0.077794 22 0.213055 -0.120482 -0.206179 23 0.011776 0.058109 0.041824 24 0.051870 -0.024945 0.243707 25 -0.001999 -0.016959 -0.003352 26 0.005344 -0.010787 0.002623 27 -0.020082 -0.041630 -0.037171 28 -0.024599 0.023266 0.013259 29 0.034203 -0.011790 -0.065263 30 0.005516 0.062897 -0.043468 31 0.010550 -0.011212 0.006056 32 0.109298 -0.072001 -0.065795 33 0.009201 -0.002396 -0.007346 34 0.036203 0.060298 0.100678 35 -0.021717 0.022597 -0.065707 36 -0.046718 0.002674 0.043690 37 0.014725 -0.002904 -0.020957 38 0.012899 0.002783 0.029513 39 -0.011186 0.045989 -0.059635 40 0.024868 -0.019196 -0.027258 41 0.015524 -0.023414 -0.016234 42 -0.021483 -0.012595 -0.020203 43 0.000212 -0.015767 -0.010978 44 0.009182 0.009426 -0.008089 45 0.009333 -0.019543 0.031132 46 -0.168337 -0.008696 0.059142 47 -0.007141 0.001009 0.027904 48 0.083703 -0.021972 0.011636 49 -0.009341 -0.007111 0.491923 50 0.001780 -0.056049 0.230019 51 0.016042 -0.007466 0.106062 52 0.064885 -0.057895 0.365358 53 -0.002486 0.037324 0.143028 54 -0.066011 -0.069122 0.357434 55 -0.028964 0.076789 0.563782 56 -0.018403 -0.041221 0.230710 57 0.022551 0.068805 0.477839 58 -0.050211 -0.013297 -0.005779 59 0.000146 0.049956 0.129419 60 0.035685 0.004360 -0.002641 61 -0.013990 0.034757 0.110244 62 -0.011256 -0.045310 -0.046024 63 0.077391 0.003876 0.058516 64 0.022460 -0.003747 -0.061867 65 -0.055154 -0.003599 0.061800 66 -0.022507 -0.019738 0.029713 67 -0.025544 -0.039070 -0.121852 68 -0.003863 0.070332 -0.137125 69 -0.021097 -0.082324 -0.101927 70 -0.003424 0.058427 -0.076973 71 0.047605 -0.095271 -0.114948 72 0.012145 0.067682 -0.071349 73 0.001354 -0.000500 -0.050084 74 -0.003255 0.012906 -0.005744 75 -0.006373 0.003511 -0.030902 76 -0.000433 0.011246 0.009440 77 0.009557 0.003419 -0.035278 78 0.005997 0.014217 -0.000050 79 0.004161 0.008489 0.027313 80 0.000531 -0.017403 0.018086 81 0.003356 0.015439 -0.001091 82 0.004069 -0.014135 0.016528 83 -0.004982 0.016705 0.010055 84 -0.002330 -0.017884 0.026835 85 -0.004476 0.032691 0.097954 86 -0.001817 0.041179 0.074991 87 -0.002536 0.033673 0.089683 88 -0.003989 0.042898 0.074481 89 0.004938 0.029513 0.105463 90 0.002844 0.039819 0.079827 91 -0.006859 -0.025950 -0.103797 92 -0.001747 -0.011073 -0.109141 93 0.001929 -0.028252 -0.106335 94 0.002018 -0.008023 -0.107396 95 0.003965 -0.028029 -0.115617 96 -0.000880 -0.005953 -0.106466 97 0.000273 0.023951 0.155746 98 0.001110 0.019439 0.161102 99 0.001062 0.023459 0.153287 100 0.000910 0.020315 0.160523 101 -0.000881 0.022549 0.153609 102 -0.000620 0.019922 0.161186 103 0.001904 -0.015155 0.015887 104 0.001917 -0.021309 0.015634 105 -0.002395 -0.014890 0.016433 106 -0.001255 -0.019600 0.014591 107 0.000904 -0.013748 0.017678 108 0.000479 -0.018833 0.017794 109 0.001116 -0.169965 -0.168427 110 0.000681 -0.169169 -0.172693 111 -0.001318 -0.169080 -0.168641 112 -0.000672 -0.168486 -0.172202 113 -0.000814 -0.168155 -0.168603 114 -0.000898 -0.169927 -0.172262 115 -0.001474 0.067126 -0.202540 116 -0.001744 0.071968 -0.203554 117 0.000698 0.066924 -0.201631 118 0.000008 0.070097 -0.204670 119 0.000474 0.064896 -0.204742 120 -0.000100 0.071267 -0.203342 121 -0.000487 0.067660 -0.342045 122 -0.000369 0.066051 -0.338745 123 -0.000032 0.068686 -0.336915 124 0.000251 0.066954 -0.335630 125 0.000345 0.067123 -0.349983 126 0.000288 0.064676 -0.350080 127 -0.000066 -0.029898 -0.205445 128 -0.000004 -0.030606 -0.207678 129 0.000028 -0.030740 -0.210386 130 -0.000035 -0.031088 -0.209860 131 0.000052 -0.028760 -0.197145 132 -0.000025 -0.029007 -0.196068 133 -0.063672 -0.170628 -0.138425 ---------------------------------------- Tot 0.431379 -1.152081 -2.090365 ---------------------------------------- Max 0.563782 Res 0.101777 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.264477 constrained Stress-tensor-Voigt (kbar): -19.42 -19.28 -10.24 -0.13 -0.30 -0.02 (Free)E + p*V (eV/cell) -117927.1902 Target enthalpy (eV/cell) -117981.1675 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 1.818 -0.019 1.730 1.735 1.726 -0.093 -0.083 -0.099 0.007 0.004 0.004 0.006 0.008 2 6.748 1.846 -0.026 1.663 1.902 1.623 -0.078 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 3 6.734 1.848 -0.026 1.642 1.891 1.638 -0.074 -0.136 -0.077 0.006 0.006 0.003 0.006 0.006 4 6.751 1.866 -0.034 1.640 1.860 1.668 -0.078 -0.131 -0.073 0.006 0.007 0.006 0.007 0.006 5 6.735 1.848 -0.026 1.640 1.894 1.638 -0.073 -0.137 -0.077 0.006 0.006 0.003 0.006 0.006 6 6.751 1.860 -0.031 1.634 1.875 1.665 -0.077 -0.133 -0.073 0.006 0.007 0.005 0.007 0.006 7 6.754 1.847 -0.027 1.629 1.912 1.658 -0.076 -0.141 -0.076 0.007 0.006 0.004 0.006 0.006 8 6.738 1.847 -0.025 1.630 1.891 1.650 -0.075 -0.135 -0.075 0.007 0.006 0.004 0.006 0.007 9 6.749 1.814 -0.019 1.735 1.736 1.729 -0.094 -0.082 -0.098 0.006 0.004 0.003 0.006 0.008 10 6.749 1.846 -0.026 1.664 1.901 1.626 -0.078 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.744 1.862 -0.031 1.658 1.879 1.628 -0.070 -0.133 -0.079 0.006 0.006 0.005 0.007 0.007 12 6.771 1.818 -0.024 1.749 1.743 1.743 -0.107 -0.086 -0.095 0.009 0.007 0.004 0.004 0.006 25 6.794 1.858 -0.040 1.760 1.738 1.749 -0.102 -0.104 -0.098 0.006 0.007 0.006 0.007 0.006 26 6.800 1.859 -0.041 1.752 1.758 1.748 -0.100 -0.109 -0.100 0.006 0.008 0.006 0.008 0.007 27 6.798 1.858 -0.041 1.761 1.744 1.749 -0.102 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.800 1.859 -0.041 1.752 1.757 1.749 -0.101 -0.109 -0.100 0.006 0.008 0.006 0.008 0.007 29 6.831 1.859 -0.046 1.785 1.747 1.770 -0.110 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.794 1.858 -0.039 1.755 1.737 1.757 -0.100 -0.104 -0.102 0.006 0.007 0.006 0.008 0.006 31 6.800 1.859 -0.041 1.753 1.758 1.745 -0.100 -0.109 -0.099 0.006 0.008 0.005 0.007 0.006 32 6.824 1.859 -0.045 1.777 1.739 1.776 -0.107 -0.101 -0.107 0.007 0.008 0.006 0.008 0.007 33 6.800 1.859 -0.041 1.753 1.757 1.746 -0.101 -0.108 -0.099 0.006 0.008 0.005 0.007 0.006 34 6.824 1.860 -0.045 1.776 1.741 1.774 -0.107 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 35 6.800 1.860 -0.042 1.754 1.750 1.752 -0.100 -0.108 -0.099 0.007 0.008 0.005 0.008 0.006 36 6.801 1.859 -0.042 1.747 1.761 1.749 -0.100 -0.109 -0.099 0.007 0.008 0.006 0.007 0.006 49 6.816 1.855 -0.041 1.763 1.753 1.764 -0.103 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 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 6.828 1.854 -0.042 1.771 1.761 1.767 -0.106 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.818 1.855 -0.041 1.767 1.753 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.828 1.854 -0.042 1.771 1.759 1.769 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.818 1.855 -0.041 1.768 1.753 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.813 1.855 -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 6.825 1.856 -0.043 1.767 1.760 1.766 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.813 1.855 -0.041 1.759 1.756 1.761 -0.102 -0.107 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.828 1.856 -0.043 1.768 1.761 1.769 -0.106 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.827 1.856 -0.043 1.767 1.762 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.831 1.855 -0.043 1.770 1.762 1.772 -0.106 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.831 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 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.766 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.766 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 1.766 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.165 0.371 0.220 1.969 1.980 1.970 1.981 1.962 0.008 0.007 0.009 0.006 0.008 0.231 0.231 0.211 14 11.134 0.306 0.260 1.955 1.973 1.963 1.972 1.950 0.010 0.009 0.011 0.010 0.011 0.232 0.237 0.235 15 11.154 0.356 0.222 1.969 1.979 1.969 1.980 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.231 0.215 16 11.138 0.306 0.261 1.955 1.973 1.964 1.972 1.951 0.010 0.009 0.011 0.010 0.010 0.232 0.237 0.236 17 11.148 0.300 0.292 1.978 1.969 1.969 1.981 1.967 0.007 0.008 0.008 0.006 0.004 0.224 0.232 0.203 18 11.150 0.334 0.237 1.956 1.981 1.968 1.977 1.970 0.008 0.006 0.010 0.008 0.009 0.206 0.234 0.246 19 11.146 0.327 0.246 1.950 1.974 1.965 1.975 1.962 0.010 0.009 0.011 0.008 0.010 0.235 0.234 0.230 20 11.150 0.294 0.297 1.970 1.978 1.969 1.972 1.975 0.005 0.006 0.008 0.007 0.006 0.211 0.231 0.219 21 11.146 0.326 0.247 1.950 1.974 1.965 1.975 1.961 0.010 0.009 0.011 0.008 0.010 0.235 0.235 0.230 22 11.156 0.293 0.305 1.972 1.977 1.968 1.969 1.976 0.004 0.007 0.009 0.007 0.006 0.210 0.231 0.222 23 11.134 0.323 0.248 1.955 1.974 1.960 1.974 1.954 0.011 0.009 0.011 0.009 0.011 0.231 0.233 0.231 24 11.157 0.319 0.254 1.965 1.973 1.969 1.976 1.950 0.009 0.009 0.010 0.007 0.009 0.235 0.237 0.237 37 11.195 0.380 0.213 1.977 1.979 1.974 1.978 1.973 0.006 0.005 0.007 0.006 0.006 0.231 0.226 0.234 38 11.178 0.357 0.224 1.974 1.979 1.972 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.225 0.231 39 11.166 0.333 0.236 1.976 1.979 1.973 1.979 1.974 0.006 0.005 0.006 0.005 0.006 0.229 0.227 0.232 40 11.189 0.375 0.215 1.974 1.979 1.973 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.234 0.225 0.230 41 11.172 0.338 0.234 1.976 1.979 1.973 1.979 1.975 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.233 42 11.189 0.373 0.217 1.974 1.979 1.973 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.234 0.225 0.231 43 11.194 0.384 0.211 1.974 1.979 1.974 1.979 1.975 0.006 0.005 0.008 0.005 0.006 0.230 0.223 0.235 44 11.184 0.347 0.233 1.976 1.979 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.234 0.229 0.232 45 11.176 0.343 0.234 1.974 1.979 1.973 1.978 1.976 0.005 0.005 0.007 0.005 0.006 0.227 0.228 0.236 46 11.166 0.327 0.240 1.976 1.978 1.972 1.978 1.975 0.005 0.005 0.007 0.005 0.005 0.232 0.228 0.230 47 11.192 0.379 0.214 1.974 1.979 1.973 1.979 1.975 0.006 0.005 0.008 0.005 0.006 0.230 0.223 0.235 48 11.178 0.331 0.243 1.975 1.979 1.972 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.231 0.233 61 11.168 0.329 0.237 1.976 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 62 11.171 0.325 0.242 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.231 0.232 63 11.168 0.326 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.232 64 11.165 0.320 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.230 0.229 0.232 65 11.169 0.327 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.232 66 11.160 0.318 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.227 0.231 67 11.168 0.336 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.228 0.229 68 11.176 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.230 0.231 69 11.177 0.345 0.230 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.229 70 11.172 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 71 11.176 0.344 0.230 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.229 72 11.172 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.230 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 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 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.058 0.520 0.034 0.205 0.231 0.213 0.114 0.072 0.113 0.137 0.101 0.074 0.104 0.140 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1354 MB siesta: ============================== Begin CG move = 37 ============================== outcoor: Atomic coordinates (fractional): 0.46087030 0.43024378 0.38216197 1 1 O 0.48310282 0.91266552 0.37585984 1 2 O 0.98759312 0.17049419 0.37586203 1 3 O 0.97867821 0.67352353 0.37891869 1 4 O 0.64640570 0.17023777 0.37582799 1 5 O 0.65305849 0.67274843 0.37852588 1 6 O 0.81645088 0.42269155 0.37749047 1 7 O 0.81698642 0.92308622 0.37475412 1 8 O 0.16318386 0.43070496 0.37976118 1 9 O 0.15213510 0.91391512 0.37595254 1 10 O 0.31747009 0.16240199 0.37842310 1 11 O 0.31285845 0.65108638 0.38132232 1 12 O 0.65041694 0.33811427 0.36816808 2 13 Zn 0.65299426 0.83668166 0.36586512 2 14 Zn 0.98318803 0.33825374 0.36799501 2 15 Zn 0.98233979 0.83791750 0.36612120 2 16 Zn 0.31842888 0.31495840 0.36214414 2 17 Zn 0.31728932 0.82850635 0.36769905 2 18 Zn 0.48332753 0.07906282 0.36609983 2 19 Zn 0.49949109 0.59845304 0.36219488 2 20 Zn 0.15169445 0.08012922 0.36605234 2 21 Zn 0.12730249 0.60517256 0.36012815 2 22 Zn 0.81739654 0.08975559 0.36585105 2 23 Zn 0.81649920 0.58837967 0.36671399 2 24 Zn 0.64825081 0.33231657 0.32464029 1 25 O 0.65058986 0.82810999 0.32257985 1 26 O 0.98602682 0.33259719 0.32459136 1 27 O 0.98467344 0.82796176 0.32281799 1 28 O 0.31741658 0.33013323 0.32180231 1 29 O 0.31747185 0.82485195 0.32445394 1 30 O 0.48317329 0.08087830 0.32243627 1 31 O 0.48175491 0.58097230 0.32189345 1 32 O 0.15180730 0.08085269 0.32246430 1 33 O 0.14895473 0.58207427 0.32019809 1 34 O 0.81781452 0.08163974 0.32246130 1 35 O 0.81531779 0.57989854 0.32306811 1 36 O 0.81735456 0.41187130 0.30992408 2 37 Zn 0.81768777 0.91322096 0.30950961 2 38 Zn 0.14928831 0.41193538 0.30893302 2 39 Zn 0.15176237 0.91229031 0.30976358 2 40 Zn 0.48559349 0.41240436 0.30886616 2 41 Zn 0.48328255 0.91240699 0.30975621 2 42 Zn 0.65057462 0.16468852 0.30925792 2 43 Zn 0.65179523 0.66305025 0.30778037 2 44 Zn 0.31753326 0.16153612 0.30761827 2 45 Zn 0.31815225 0.66492802 0.30724336 2 46 Zn 0.98475469 0.16511400 0.30924522 2 47 Zn 0.97500167 0.66404001 0.30750870 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 0.30942756 0.50333449 0.39283938 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 -7.3163 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 -117981.0915 -117981.0952 -117981.1719 0.0006 -5.0704 Dipole moment in unit cell = -0.0000 0.0000 -7.3107 D Electric field for dipole correction = 0.000000 -0.000000 0.002021 Ry/Bohr/e siesta: 2 -117981.0919 -117981.0915 -117981.1682 0.0118 -5.0749 Dipole moment in unit cell = -0.0000 0.0000 -7.3157 D Electric field for dipole correction = 0.000000 -0.000000 0.002022 Ry/Bohr/e siesta: 3 -117981.0915 -117981.0949 -117981.1719 0.0006 -5.0708 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: 4 -117981.0915 -117981.0946 -117981.1714 0.0005 -5.0710 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: 5 -117981.0915 -117981.0943 -117981.1711 0.0005 -5.0712 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: E_KS(eV) = -117981.0935 siesta: Atomic forces (eV/Ang): 1 -0.089908 0.067432 -0.049995 2 0.004186 -0.031791 0.044677 3 0.033870 -0.089268 -0.054099 4 -0.078351 0.066419 0.014879 5 -0.020036 -0.040482 -0.046035 6 -0.048138 -0.006195 -0.021390 7 -0.028979 -0.091439 0.045338 8 0.009688 -0.026265 -0.004071 9 0.261287 0.107795 0.105863 10 -0.004339 -0.069072 0.038638 11 0.025667 -0.229480 -0.071838 12 -0.011029 -0.006677 0.007306 13 0.051819 -0.031081 0.008689 14 -0.043565 0.059881 0.048847 15 0.035582 -0.014794 0.027328 16 -0.012732 -0.061688 0.029908 17 -0.109402 -0.252293 -0.092881 18 0.014795 0.150035 0.071807 19 0.095831 0.076298 0.078982 20 0.244760 -0.136589 -0.155346 21 -0.135382 -0.031699 0.077930 22 0.205722 -0.114212 -0.197458 23 0.012321 0.057025 0.041229 24 0.049449 -0.024867 0.243123 25 -0.003086 -0.016590 -0.002882 26 0.005022 -0.010777 0.002577 27 -0.019993 -0.040588 -0.037206 28 -0.023308 0.021646 0.012414 29 0.034479 -0.010283 -0.063013 30 0.004622 0.061074 -0.044578 31 0.010778 -0.010798 0.005461 32 0.105553 -0.071120 -0.065458 33 0.008389 -0.001661 -0.008062 34 0.033793 0.057556 0.095301 35 -0.021227 0.022651 -0.064976 36 -0.046084 0.003441 0.043372 37 0.014677 -0.001776 -0.021626 38 0.012434 0.002799 0.028470 39 -0.009905 0.043769 -0.059289 40 0.024065 -0.018254 -0.027320 41 0.015300 -0.021798 -0.015261 42 -0.020200 -0.011947 -0.020433 43 -0.000229 -0.015662 -0.011845 44 0.010546 0.008947 -0.008087 45 0.009366 -0.019437 0.031377 46 -0.154997 -0.002869 0.053559 47 -0.006903 0.000713 0.026681 48 0.080860 -0.021043 0.010701 49 -0.009119 -0.007352 0.492085 50 0.001965 -0.056072 0.230179 51 0.015887 -0.006704 0.106336 52 0.064954 -0.058236 0.365854 53 -0.002647 0.037345 0.142372 54 -0.066267 -0.069246 0.357523 55 -0.028888 0.076730 0.563652 56 -0.018638 -0.041171 0.230996 57 0.022455 0.068682 0.478054 58 -0.049272 -0.013433 -0.004789 59 0.000208 0.050006 0.128981 60 0.035103 0.004040 -0.000479 61 -0.013991 0.034759 0.110199 62 -0.011409 -0.045330 -0.045986 63 0.077436 0.003868 0.058479 64 0.022576 -0.003630 -0.061978 65 -0.055202 -0.003511 0.061720 66 -0.022466 -0.019686 0.029151 67 -0.025492 -0.039194 -0.121967 68 -0.003764 0.070361 -0.137336 69 -0.021243 -0.082431 -0.102058 70 -0.003557 0.058502 -0.077173 71 0.047718 -0.095301 -0.115013 72 0.012179 0.067597 -0.071342 73 0.001341 -0.000502 -0.049949 74 -0.003251 0.012895 -0.005660 75 -0.006359 0.003494 -0.030767 76 -0.000405 0.011223 0.009525 77 0.009562 0.003375 -0.035165 78 0.005981 0.014211 0.000118 79 0.004193 0.008469 0.027449 80 0.000525 -0.017364 0.018221 81 0.003337 0.015429 -0.000993 82 0.004052 -0.014100 0.016668 83 -0.004984 0.016669 0.010179 84 -0.002331 -0.017847 0.026933 85 -0.004467 0.032695 0.097853 86 -0.001817 0.041181 0.074899 87 -0.002546 0.033672 0.089562 88 -0.003980 0.042903 0.074422 89 0.004940 0.029533 0.105341 90 0.002836 0.039830 0.079736 91 -0.006859 -0.025953 -0.103893 92 -0.001747 -0.011080 -0.109241 93 0.001932 -0.028241 -0.106414 94 0.002014 -0.008011 -0.107505 95 0.003960 -0.028014 -0.115708 96 -0.000881 -0.005953 -0.106567 97 0.000282 0.023958 0.155796 98 0.001122 0.019455 0.161115 99 0.001054 0.023451 0.153328 100 0.000898 0.020320 0.160551 101 -0.000879 0.022550 0.153658 102 -0.000609 0.019925 0.161230 103 0.001891 -0.015191 0.015927 104 0.001914 -0.021326 0.015696 105 -0.002383 -0.014919 0.016465 106 -0.001254 -0.019603 0.014627 107 0.000902 -0.013787 0.017705 108 0.000478 -0.018833 0.017822 109 0.001114 -0.169969 -0.168464 110 0.000675 -0.169175 -0.172718 111 -0.001317 -0.169081 -0.168666 112 -0.000671 -0.168490 -0.172212 113 -0.000810 -0.168159 -0.168638 114 -0.000896 -0.169934 -0.172297 115 -0.001471 0.067153 -0.202548 116 -0.001744 0.071991 -0.203557 117 0.000698 0.066953 -0.201646 118 0.000007 0.070115 -0.204677 119 0.000474 0.064925 -0.204751 120 -0.000102 0.071284 -0.203344 121 -0.000484 0.067625 -0.342160 122 -0.000382 0.066019 -0.338869 123 -0.000022 0.068646 -0.337034 124 0.000246 0.066919 -0.335747 125 0.000344 0.067096 -0.350093 126 0.000292 0.064651 -0.350200 127 -0.000067 -0.029879 -0.205313 128 -0.000005 -0.030589 -0.207547 129 0.000028 -0.030722 -0.210253 130 -0.000034 -0.031071 -0.209728 131 0.000052 -0.028741 -0.197013 132 -0.000025 -0.028990 -0.195938 133 -0.063645 -0.163179 -0.139675 ---------------------------------------- Tot 0.436313 -1.164512 -2.091356 ---------------------------------------- Max 0.563652 Res 0.101439 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.261287 constrained Stress-tensor-Voigt (kbar): -19.43 -19.29 -10.25 -0.13 -0.30 -0.02 (Free)E + p*V (eV/cell) -117927.1639 Target enthalpy (eV/cell) -117981.1702 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 1.818 -0.019 1.730 1.735 1.726 -0.093 -0.083 -0.099 0.007 0.004 0.004 0.006 0.008 2 6.748 1.846 -0.026 1.663 1.902 1.623 -0.078 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 3 6.734 1.848 -0.026 1.642 1.891 1.638 -0.074 -0.136 -0.077 0.006 0.006 0.003 0.006 0.006 4 6.751 1.866 -0.034 1.640 1.860 1.668 -0.078 -0.131 -0.073 0.006 0.007 0.006 0.007 0.006 5 6.735 1.848 -0.026 1.640 1.894 1.638 -0.073 -0.137 -0.077 0.006 0.006 0.003 0.006 0.006 6 6.751 1.860 -0.031 1.634 1.875 1.665 -0.077 -0.133 -0.073 0.006 0.007 0.005 0.007 0.006 7 6.754 1.847 -0.027 1.629 1.912 1.657 -0.076 -0.141 -0.076 0.007 0.006 0.004 0.006 0.006 8 6.738 1.847 -0.025 1.630 1.891 1.650 -0.075 -0.135 -0.075 0.007 0.006 0.004 0.006 0.007 9 6.749 1.814 -0.019 1.735 1.736 1.729 -0.094 -0.082 -0.098 0.006 0.004 0.003 0.006 0.008 10 6.749 1.846 -0.026 1.664 1.901 1.626 -0.078 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.744 1.862 -0.031 1.658 1.879 1.628 -0.070 -0.133 -0.079 0.006 0.006 0.005 0.007 0.007 12 6.771 1.818 -0.024 1.749 1.743 1.743 -0.107 -0.086 -0.095 0.009 0.007 0.004 0.004 0.006 25 6.794 1.858 -0.040 1.760 1.738 1.749 -0.102 -0.104 -0.098 0.006 0.007 0.006 0.007 0.006 26 6.800 1.859 -0.041 1.752 1.758 1.748 -0.100 -0.109 -0.100 0.006 0.008 0.006 0.008 0.007 27 6.798 1.858 -0.041 1.761 1.744 1.749 -0.102 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.800 1.859 -0.041 1.752 1.757 1.749 -0.101 -0.109 -0.100 0.006 0.008 0.006 0.008 0.007 29 6.831 1.859 -0.046 1.785 1.747 1.770 -0.110 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.794 1.858 -0.039 1.755 1.737 1.757 -0.100 -0.104 -0.102 0.006 0.007 0.006 0.008 0.006 31 6.800 1.859 -0.041 1.753 1.758 1.745 -0.100 -0.109 -0.099 0.006 0.008 0.005 0.007 0.006 32 6.824 1.859 -0.045 1.777 1.739 1.776 -0.107 -0.101 -0.107 0.007 0.008 0.006 0.008 0.007 33 6.800 1.859 -0.041 1.753 1.757 1.746 -0.101 -0.108 -0.099 0.006 0.008 0.005 0.007 0.006 34 6.824 1.860 -0.045 1.776 1.741 1.774 -0.107 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 35 6.800 1.860 -0.042 1.754 1.750 1.752 -0.100 -0.108 -0.099 0.007 0.008 0.005 0.008 0.006 36 6.801 1.859 -0.042 1.747 1.761 1.749 -0.100 -0.109 -0.099 0.007 0.008 0.006 0.007 0.006 49 6.816 1.855 -0.041 1.763 1.753 1.764 -0.103 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 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 6.828 1.854 -0.042 1.771 1.761 1.767 -0.106 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.818 1.855 -0.041 1.767 1.753 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.828 1.854 -0.042 1.771 1.759 1.769 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.818 1.855 -0.041 1.768 1.753 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.813 1.855 -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 6.825 1.856 -0.043 1.767 1.760 1.766 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.813 1.855 -0.041 1.758 1.756 1.761 -0.102 -0.107 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.828 1.856 -0.043 1.768 1.761 1.769 -0.106 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.827 1.856 -0.043 1.767 1.762 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.831 1.855 -0.043 1.770 1.762 1.772 -0.106 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.831 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 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.766 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.766 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 1.766 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.165 0.371 0.220 1.969 1.980 1.970 1.981 1.962 0.008 0.007 0.009 0.006 0.008 0.231 0.231 0.211 14 11.134 0.306 0.260 1.955 1.973 1.963 1.972 1.950 0.010 0.009 0.011 0.010 0.011 0.232 0.237 0.235 15 11.154 0.356 0.222 1.969 1.979 1.969 1.980 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.231 0.215 16 11.138 0.306 0.261 1.955 1.973 1.964 1.972 1.951 0.010 0.009 0.011 0.010 0.010 0.232 0.237 0.236 17 11.148 0.300 0.292 1.978 1.969 1.969 1.981 1.967 0.007 0.008 0.008 0.006 0.004 0.224 0.232 0.203 18 11.150 0.334 0.237 1.956 1.981 1.968 1.977 1.970 0.008 0.006 0.010 0.008 0.009 0.206 0.234 0.246 19 11.146 0.327 0.246 1.950 1.974 1.965 1.975 1.962 0.010 0.009 0.011 0.008 0.010 0.235 0.234 0.230 20 11.150 0.294 0.297 1.970 1.978 1.969 1.972 1.975 0.005 0.006 0.008 0.007 0.006 0.211 0.231 0.219 21 11.146 0.326 0.247 1.950 1.974 1.965 1.975 1.961 0.010 0.009 0.011 0.008 0.010 0.235 0.235 0.230 22 11.156 0.293 0.305 1.972 1.977 1.968 1.969 1.976 0.004 0.007 0.009 0.007 0.006 0.210 0.231 0.222 23 11.134 0.323 0.248 1.955 1.974 1.960 1.974 1.954 0.011 0.009 0.011 0.009 0.011 0.231 0.233 0.231 24 11.157 0.319 0.254 1.965 1.973 1.969 1.976 1.950 0.009 0.009 0.010 0.007 0.009 0.235 0.237 0.237 37 11.195 0.380 0.213 1.977 1.979 1.974 1.978 1.973 0.006 0.005 0.007 0.006 0.006 0.231 0.226 0.234 38 11.178 0.357 0.224 1.974 1.979 1.972 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.225 0.231 39 11.166 0.333 0.236 1.976 1.979 1.973 1.979 1.974 0.006 0.005 0.006 0.005 0.006 0.229 0.227 0.232 40 11.189 0.375 0.215 1.974 1.979 1.973 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.234 0.225 0.230 41 11.172 0.338 0.234 1.976 1.979 1.973 1.979 1.975 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.233 42 11.189 0.373 0.217 1.974 1.979 1.973 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.234 0.225 0.231 43 11.194 0.384 0.211 1.974 1.979 1.974 1.979 1.975 0.006 0.005 0.008 0.005 0.006 0.230 0.223 0.235 44 11.184 0.347 0.233 1.976 1.979 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.234 0.229 0.232 45 11.176 0.343 0.234 1.974 1.979 1.973 1.978 1.976 0.005 0.005 0.007 0.005 0.006 0.227 0.228 0.236 46 11.166 0.327 0.240 1.976 1.978 1.972 1.978 1.975 0.005 0.005 0.007 0.005 0.005 0.232 0.228 0.230 47 11.192 0.379 0.214 1.974 1.979 1.973 1.979 1.975 0.006 0.005 0.008 0.005 0.006 0.230 0.223 0.235 48 11.178 0.331 0.243 1.975 1.979 1.972 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.231 0.233 61 11.168 0.329 0.237 1.976 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 62 11.171 0.325 0.242 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.231 0.232 63 11.168 0.326 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.232 64 11.165 0.320 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.230 0.229 0.232 65 11.169 0.327 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.232 66 11.160 0.318 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.227 0.231 67 11.168 0.336 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.228 0.229 68 11.176 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.230 0.231 69 11.177 0.345 0.230 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.229 70 11.172 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 71 11.176 0.344 0.230 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.229 72 11.172 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.230 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 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 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.058 0.520 0.034 0.205 0.231 0.213 0.114 0.073 0.113 0.137 0.101 0.074 0.104 0.140 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 13. Mean atomic displacement = 0.0168 * Maximum dynamic memory allocated = 1354 MB siesta: ============================== Begin CG move = 38 ============================== outcoor: Atomic coordinates (fractional): 0.46226731 0.43066178 0.38168396 1 1 O 0.48294727 0.91100664 0.37625422 1 2 O 0.98870284 0.16956065 0.37596129 1 3 O 0.97819796 0.67356726 0.37899493 1 4 O 0.64535452 0.16946450 0.37599240 1 5 O 0.65228193 0.67285126 0.37895986 1 6 O 0.81663461 0.42207481 0.37789825 1 7 O 0.81680567 0.92311528 0.37487565 1 8 O 0.16520437 0.43060877 0.37969753 1 9 O 0.15249235 0.91243359 0.37632173 1 10 O 0.31783900 0.16088908 0.37858339 1 11 O 0.31354101 0.65069500 0.38126658 1 12 O 0.65104105 0.33759991 0.36827332 2 13 Zn 0.65279229 0.83660062 0.36609329 2 14 Zn 0.98299825 0.33768124 0.36808484 2 15 Zn 0.98237622 0.83775977 0.36613650 2 16 Zn 0.31802826 0.31226474 0.36183339 2 17 Zn 0.31735511 0.82850527 0.36779081 2 18 Zn 0.48333437 0.07791111 0.36645059 2 19 Zn 0.50199483 0.59772363 0.36170863 2 20 Zn 0.15167932 0.07842511 0.36638382 2 21 Zn 0.12761126 0.60480142 0.36011846 2 22 Zn 0.81747748 0.09024375 0.36600408 2 23 Zn 0.81603772 0.58821063 0.36731707 2 24 Zn 0.64823302 0.33233046 0.32470288 1 25 O 0.65060981 0.82793011 0.32265439 1 26 O 0.98561255 0.33251223 0.32455985 1 27 O 0.98455249 0.82794150 0.32280314 1 28 O 0.31782809 0.33005236 0.32173566 1 29 O 0.31737252 0.82512291 0.32432271 1 30 O 0.48320119 0.08068681 0.32253562 1 31 O 0.48198380 0.58085503 0.32169452 1 32 O 0.15178988 0.08085032 0.32252371 1 33 O 0.14843220 0.58214572 0.32018720 1 34 O 0.81774085 0.08198765 0.32245451 1 35 O 0.81451365 0.58006585 0.32326281 1 36 O 0.81738822 0.41205349 0.30985573 2 37 Zn 0.81765982 0.91331693 0.30952303 2 38 Zn 0.14940895 0.41186640 0.30887804 2 39 Zn 0.15169672 0.91226657 0.30969200 2 40 Zn 0.48566132 0.41236322 0.30893025 2 41 Zn 0.48341683 0.91241939 0.30971239 2 42 Zn 0.65045454 0.16474353 0.30923345 2 43 Zn 0.65200353 0.66309150 0.30772677 2 44 Zn 0.31761654 0.16137221 0.30769271 2 45 Zn 0.31779435 0.66535839 0.30717420 2 46 Zn 0.98473232 0.16532576 0.30923778 2 47 Zn 0.97469399 0.66397664 0.30747700 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 0.31003697 0.50236423 0.39232761 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 New_DM. Step: 39 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = -0.0000 0.0000 -7.6544 D Electric field for dipole correction = 0.000000 -0.000000 0.002116 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.1454 -117981.0104 -117981.0871 0.0470 -5.1035 Dipole moment in unit cell = -0.0000 0.0000 -4.4640 D Electric field for dipole correction = 0.000000 -0.000000 0.001234 Ry/Bohr/e siesta: 2 -117983.8886 -117980.9543 -117981.0259 1.5636 -4.8094 Dipole moment in unit cell = -0.0000 0.0000 -7.4562 D Electric field for dipole correction = 0.000000 -0.000000 0.002061 Ry/Bohr/e siesta: 3 -117981.1302 -117981.0205 -117981.0494 0.0246 -5.1138 Dipole moment in unit cell = -0.0000 0.0000 -7.5014 D Electric field for dipole correction = 0.000000 -0.000000 0.002073 Ry/Bohr/e siesta: 4 -117981.1302 -117981.0200 -117981.0989 0.0245 -5.1106 Dipole moment in unit cell = -0.0000 0.0000 -7.4803 D Electric field for dipole correction = 0.000000 -0.000000 0.002068 Ry/Bohr/e siesta: 5 -117981.1290 -117981.0287 -117981.1058 0.0452 -5.1021 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: 6 -117981.1285 -117981.0323 -117981.1110 0.0215 -5.0927 Dipole moment in unit cell = -0.0000 0.0000 -7.5503 D Electric field for dipole correction = 0.000000 -0.000000 0.002087 Ry/Bohr/e siesta: 7 -117981.1295 -117981.0624 -117981.1378 0.0302 -5.0648 Dipole moment in unit cell = -0.0000 0.0000 -7.4135 D Electric field for dipole correction = 0.000000 -0.000000 0.002049 Ry/Bohr/e siesta: 8 -117981.1291 -117981.0780 -117981.1537 0.0155 -5.0752 Dipole moment in unit cell = -0.0000 0.0000 -7.3845 D Electric field for dipole correction = 0.000000 -0.000000 0.002041 Ry/Bohr/e siesta: 9 -117981.1285 -117981.0806 -117981.1572 0.0132 -5.0778 Dipole moment in unit cell = -0.0000 0.0000 -7.3859 D Electric field for dipole correction = 0.000000 -0.000000 0.002041 Ry/Bohr/e siesta: 10 -117981.1302 -117981.1088 -117981.1864 0.0082 -5.0713 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: 11 -117981.1301 -117981.1100 -117981.1855 0.0080 -5.0737 Dipole moment in unit cell = -0.0000 0.0000 -7.3481 D Electric field for dipole correction = 0.000000 -0.000000 0.002031 Ry/Bohr/e siesta: 12 -117981.1297 -117981.1155 -117981.1907 0.0124 -5.0848 Dipole moment in unit cell = -0.0000 0.0000 -7.3447 D Electric field for dipole correction = 0.000000 -0.000000 0.002030 Ry/Bohr/e siesta: 13 -117981.1289 -117981.1170 -117981.1920 0.0062 -5.0870 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: 14 -117981.1277 -117981.1205 -117981.1962 0.0040 -5.0852 Dipole moment in unit cell = -0.0000 0.0000 -7.4290 D Electric field for dipole correction = 0.000000 -0.000000 0.002053 Ry/Bohr/e siesta: 15 -117981.1275 -117981.1216 -117981.1971 0.0038 -5.0840 Dipole moment in unit cell = -0.0000 0.0000 -7.4456 D Electric field for dipole correction = 0.000000 -0.000000 0.002058 Ry/Bohr/e siesta: 16 -117981.1271 -117981.1230 -117981.1984 0.0015 -5.0853 Dipole moment in unit cell = -0.0000 0.0000 -7.4406 D Electric field for dipole correction = 0.000000 -0.000000 0.002057 Ry/Bohr/e siesta: 17 -117981.1270 -117981.1231 -117981.1986 0.0015 -5.0864 Dipole moment in unit cell = -0.0000 0.0000 -7.4417 D Electric field for dipole correction = 0.000000 -0.000000 0.002057 Ry/Bohr/e siesta: 18 -117981.1269 -117981.1243 -117981.1999 0.0021 -5.0875 Dipole moment in unit cell = -0.0000 0.0000 -7.4473 D Electric field for dipole correction = 0.000000 -0.000000 0.002058 Ry/Bohr/e siesta: 19 -117981.1269 -117981.1244 -117981.2000 0.0015 -5.0869 Dipole moment in unit cell = -0.0000 0.0000 -7.4454 D Electric field for dipole correction = 0.000000 -0.000000 0.002058 Ry/Bohr/e siesta: 20 -117981.1268 -117981.1249 -117981.2005 0.0005 -5.0879 Dipole moment in unit cell = -0.0000 0.0000 -7.4473 D Electric field for dipole correction = 0.000000 -0.000000 0.002058 Ry/Bohr/e siesta: 21 -117981.1268 -117981.1251 -117981.2007 0.0005 -5.0877 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: E_KS(eV) = -117981.1258 siesta: Atomic forces (eV/Ang): 1 -0.115063 -0.070035 -0.072902 2 0.025732 0.161937 0.006331 3 -0.041013 0.021649 -0.058581 4 0.055497 0.011280 -0.031499 5 0.102445 0.028461 -0.062491 6 0.017356 -0.010053 -0.029560 7 0.003665 -0.055150 0.016625 8 0.053951 -0.017482 -0.027397 9 -0.145368 -0.164540 -0.062026 10 -0.092258 -0.004389 0.003701 11 -0.048010 -0.176493 -0.051125 12 0.005667 -0.011467 -0.086890 13 -0.066611 0.021872 0.003284 14 0.036085 0.022882 -0.022904 15 0.094151 0.049193 -0.001047 16 -0.053684 -0.029768 0.026740 17 -0.007128 -0.312242 0.064997 18 0.018584 -0.025268 -0.001348 19 0.113219 0.110532 0.075424 20 0.261511 -0.061407 0.031670 21 -0.084287 0.171190 0.057301 22 0.136692 0.002821 -0.109392 23 -0.023309 -0.005741 -0.020094 24 0.044140 -0.041731 0.196872 25 0.037588 -0.028433 0.001231 26 -0.003587 0.017576 0.030861 27 0.047057 -0.002777 0.007989 28 -0.009074 0.033705 0.030084 29 -0.044302 -0.006624 -0.113740 30 0.015214 0.070188 0.022626 31 0.018871 -0.009778 0.037221 32 0.037777 -0.023571 -0.142002 33 -0.001183 -0.018045 0.029745 34 0.078091 0.036967 0.059637 35 -0.016692 -0.006484 -0.028037 36 0.031616 -0.030316 0.076697 37 -0.027703 0.005367 0.020840 38 -0.003475 0.005482 0.041955 39 -0.046746 0.053887 -0.006136 40 0.017424 0.006945 0.000564 41 0.045717 -0.024155 -0.076868 42 -0.013268 -0.015064 0.002484 43 -0.001501 -0.018682 0.022764 44 0.009082 0.026177 -0.015310 45 0.003375 -0.044736 -0.020198 46 -0.125017 -0.031517 0.132972 47 0.012728 -0.022333 0.040059 48 0.030349 -0.049397 0.078697 49 -0.006651 -0.001229 0.477610 50 0.000691 -0.057260 0.233483 51 0.014559 -0.005472 0.095093 52 0.061363 -0.059624 0.340474 53 -0.002003 0.033805 0.153052 54 -0.062235 -0.069550 0.341349 55 -0.030286 0.077406 0.557220 56 -0.014235 -0.036247 0.206407 57 0.023401 0.071649 0.469058 58 -0.052600 -0.015635 -0.012510 59 0.000200 0.046372 0.149797 60 0.031014 0.004087 -0.031731 61 -0.012610 0.034826 0.112942 62 -0.014898 -0.042845 -0.053354 63 0.072949 0.007941 0.059097 64 0.023914 -0.011990 -0.056444 65 -0.052133 0.001646 0.064901 66 -0.021649 -0.019170 0.025348 67 -0.015291 -0.044235 -0.119562 68 -0.002766 0.072648 -0.139341 69 -0.020770 -0.088791 -0.105676 70 -0.006331 0.061933 -0.078943 71 0.037076 -0.094585 -0.114846 72 0.014253 0.068458 -0.073853 73 0.001305 -0.000485 -0.050535 74 -0.002641 0.012614 -0.004292 75 -0.005824 0.002734 -0.031860 76 -0.000653 0.012543 0.009105 77 0.009126 0.002507 -0.036415 78 0.005427 0.014229 0.002329 79 0.002798 0.009214 0.025553 80 0.000348 -0.017653 0.019396 81 0.003198 0.016554 0.000453 82 0.004375 -0.014796 0.017416 83 -0.003320 0.016793 0.009564 84 -0.002366 -0.017983 0.026652 85 -0.004310 0.032025 0.098289 86 -0.002060 0.041455 0.074011 87 -0.002457 0.033969 0.090937 88 -0.003238 0.042714 0.073671 89 0.004692 0.029513 0.105541 90 0.002329 0.039985 0.079585 91 -0.005918 -0.026788 -0.104528 92 -0.001810 -0.010335 -0.109487 93 0.001309 -0.028691 -0.107104 94 0.001666 -0.007641 -0.107374 95 0.003625 -0.028393 -0.114693 96 -0.000485 -0.005356 -0.106641 97 0.000254 0.023894 0.155503 98 0.000949 0.019512 0.161290 99 0.001037 0.023583 0.153328 100 0.000930 0.020309 0.160857 101 -0.000847 0.022557 0.153414 102 -0.000507 0.019905 0.161278 103 0.002020 -0.015068 0.015969 104 0.001961 -0.021424 0.015689 105 -0.002350 -0.014833 0.016288 106 -0.001305 -0.019749 0.014583 107 0.000747 -0.013621 0.017728 108 0.000463 -0.018999 0.017857 109 0.001102 -0.169894 -0.168404 110 0.000709 -0.169296 -0.172775 111 -0.001215 -0.169008 -0.168613 112 -0.000616 -0.168574 -0.172417 113 -0.000892 -0.168108 -0.168600 114 -0.000973 -0.169982 -0.172434 115 -0.001455 0.067133 -0.202660 116 -0.001747 0.072036 -0.203675 117 0.000614 0.066916 -0.201632 118 -0.000023 0.070129 -0.204701 119 0.000550 0.064884 -0.204680 120 -0.000047 0.071311 -0.203455 121 -0.000477 0.067691 -0.341958 122 -0.000392 0.066073 -0.338606 123 -0.000015 0.068713 -0.336802 124 0.000263 0.066962 -0.335475 125 0.000320 0.067161 -0.349858 126 0.000277 0.064698 -0.349922 127 -0.000068 -0.029919 -0.205621 128 -0.000006 -0.030634 -0.207842 129 0.000029 -0.030757 -0.210559 130 -0.000031 -0.031114 -0.210029 131 0.000049 -0.028777 -0.197317 132 -0.000030 -0.029030 -0.196234 133 0.350301 0.063959 -0.012199 ---------------------------------------- Tot 0.703961 -0.668061 -2.053719 ---------------------------------------- Max 0.557220 Res 0.100523 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.350301 constrained Stress-tensor-Voigt (kbar): -19.54 -19.16 -10.11 -0.17 -0.39 -0.15 (Free)E + p*V (eV/cell) -117927.3729 Target enthalpy (eV/cell) -117981.2015 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 1.816 -0.018 1.730 1.739 1.725 -0.093 -0.083 -0.098 0.007 0.004 0.004 0.006 0.008 2 6.749 1.846 -0.027 1.664 1.903 1.622 -0.079 -0.138 -0.072 0.007 0.006 0.004 0.006 0.006 3 6.735 1.848 -0.026 1.643 1.891 1.639 -0.074 -0.136 -0.077 0.006 0.006 0.003 0.006 0.006 4 6.749 1.865 -0.033 1.639 1.861 1.667 -0.077 -0.131 -0.073 0.006 0.007 0.006 0.007 0.006 5 6.735 1.848 -0.026 1.640 1.894 1.639 -0.074 -0.136 -0.077 0.006 0.006 0.003 0.006 0.006 6 6.748 1.862 -0.032 1.631 1.870 1.668 -0.076 -0.132 -0.073 0.006 0.007 0.005 0.007 0.006 7 6.753 1.847 -0.028 1.629 1.911 1.658 -0.076 -0.141 -0.075 0.007 0.006 0.004 0.006 0.006 8 6.735 1.847 -0.025 1.629 1.889 1.650 -0.075 -0.134 -0.075 0.007 0.006 0.004 0.006 0.007 9 6.759 1.815 -0.020 1.737 1.739 1.739 -0.095 -0.082 -0.102 0.006 0.004 0.003 0.006 0.008 10 6.750 1.846 -0.027 1.665 1.902 1.625 -0.078 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.745 1.863 -0.032 1.657 1.878 1.630 -0.070 -0.133 -0.079 0.006 0.006 0.005 0.007 0.007 12 6.767 1.816 -0.022 1.746 1.744 1.741 -0.106 -0.086 -0.095 0.008 0.007 0.004 0.004 0.006 25 6.794 1.858 -0.040 1.760 1.738 1.749 -0.102 -0.104 -0.098 0.006 0.007 0.006 0.007 0.006 26 6.798 1.859 -0.041 1.750 1.757 1.747 -0.100 -0.108 -0.100 0.006 0.008 0.006 0.008 0.007 27 6.798 1.858 -0.040 1.761 1.743 1.748 -0.102 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.799 1.859 -0.041 1.752 1.757 1.748 -0.101 -0.108 -0.100 0.006 0.008 0.006 0.008 0.007 29 6.834 1.859 -0.047 1.786 1.748 1.771 -0.111 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.793 1.858 -0.039 1.754 1.739 1.755 -0.100 -0.104 -0.101 0.006 0.007 0.006 0.008 0.006 31 6.798 1.859 -0.041 1.751 1.758 1.744 -0.100 -0.108 -0.098 0.006 0.008 0.006 0.007 0.006 32 6.827 1.859 -0.046 1.777 1.740 1.778 -0.108 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.797 1.859 -0.041 1.751 1.757 1.744 -0.100 -0.108 -0.098 0.006 0.008 0.005 0.007 0.006 34 6.824 1.860 -0.045 1.776 1.741 1.773 -0.107 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 35 6.798 1.860 -0.041 1.753 1.750 1.751 -0.100 -0.108 -0.099 0.007 0.008 0.005 0.008 0.006 36 6.797 1.859 -0.041 1.744 1.759 1.747 -0.099 -0.108 -0.098 0.006 0.008 0.006 0.007 0.006 49 6.817 1.855 -0.041 1.764 1.753 1.764 -0.103 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 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 6.829 1.854 -0.042 1.771 1.761 1.768 -0.106 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.818 1.855 -0.041 1.768 1.753 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.828 1.854 -0.042 1.770 1.759 1.769 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.818 1.855 -0.042 1.768 1.753 1.762 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.813 1.856 -0.041 1.757 1.757 1.760 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.825 1.856 -0.043 1.767 1.760 1.766 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.813 1.855 -0.041 1.758 1.757 1.761 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.828 1.856 -0.043 1.768 1.761 1.769 -0.106 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.826 1.856 -0.043 1.767 1.762 1.766 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.832 1.855 -0.044 1.770 1.762 1.772 -0.107 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.831 1.855 -0.043 1.771 1.764 1.768 -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 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.766 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.766 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 1.766 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.166 0.371 0.219 1.969 1.979 1.970 1.981 1.962 0.008 0.007 0.009 0.006 0.009 0.231 0.231 0.212 14 11.133 0.305 0.261 1.955 1.973 1.963 1.972 1.949 0.010 0.009 0.011 0.010 0.011 0.232 0.237 0.235 15 11.158 0.362 0.220 1.969 1.979 1.970 1.981 1.962 0.009 0.007 0.009 0.006 0.009 0.231 0.230 0.215 16 11.138 0.307 0.261 1.956 1.973 1.964 1.972 1.951 0.010 0.009 0.011 0.010 0.010 0.232 0.237 0.236 17 11.148 0.303 0.292 1.979 1.968 1.968 1.982 1.968 0.007 0.008 0.008 0.006 0.004 0.224 0.231 0.201 18 11.148 0.331 0.239 1.956 1.981 1.968 1.977 1.969 0.008 0.006 0.010 0.008 0.009 0.207 0.235 0.245 19 11.145 0.326 0.247 1.949 1.974 1.966 1.975 1.961 0.010 0.009 0.011 0.008 0.010 0.234 0.234 0.230 20 11.149 0.292 0.299 1.970 1.978 1.969 1.971 1.976 0.004 0.007 0.009 0.007 0.006 0.212 0.230 0.219 21 11.147 0.326 0.247 1.950 1.974 1.965 1.975 1.961 0.010 0.009 0.011 0.008 0.010 0.235 0.235 0.230 22 11.156 0.296 0.303 1.972 1.977 1.968 1.970 1.976 0.004 0.007 0.009 0.008 0.006 0.209 0.230 0.222 23 11.137 0.327 0.246 1.956 1.974 1.961 1.974 1.954 0.011 0.009 0.011 0.009 0.011 0.231 0.233 0.231 24 11.159 0.323 0.253 1.965 1.973 1.969 1.976 1.950 0.009 0.008 0.010 0.007 0.009 0.234 0.236 0.237 37 11.196 0.382 0.212 1.977 1.979 1.974 1.978 1.973 0.006 0.005 0.007 0.006 0.006 0.231 0.226 0.234 38 11.179 0.359 0.223 1.974 1.979 1.972 1.979 1.974 0.006 0.005 0.008 0.005 0.006 0.233 0.225 0.231 39 11.167 0.335 0.235 1.976 1.980 1.973 1.979 1.974 0.006 0.005 0.006 0.005 0.006 0.229 0.227 0.231 40 11.190 0.375 0.216 1.974 1.979 1.973 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.234 0.225 0.231 41 11.169 0.334 0.236 1.976 1.979 1.973 1.979 1.975 0.005 0.005 0.006 0.005 0.006 0.229 0.228 0.233 42 11.190 0.373 0.217 1.974 1.979 1.973 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.235 0.225 0.231 43 11.195 0.385 0.211 1.974 1.979 1.974 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.230 0.223 0.235 44 11.183 0.343 0.235 1.976 1.978 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.234 0.230 0.233 45 11.178 0.344 0.234 1.974 1.979 1.973 1.978 1.976 0.005 0.005 0.007 0.005 0.006 0.227 0.228 0.236 46 11.167 0.328 0.240 1.976 1.978 1.972 1.978 1.975 0.005 0.005 0.007 0.005 0.005 0.232 0.228 0.230 47 11.192 0.380 0.213 1.974 1.979 1.973 1.979 1.975 0.006 0.005 0.008 0.005 0.006 0.230 0.223 0.235 48 11.179 0.333 0.242 1.975 1.979 1.972 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.231 0.233 61 11.168 0.329 0.237 1.976 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 62 11.172 0.325 0.242 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.232 0.232 63 11.168 0.327 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 64 11.165 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.229 0.232 65 11.169 0.327 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.232 66 11.160 0.317 0.244 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.227 0.231 67 11.168 0.336 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.228 0.229 68 11.176 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.230 0.231 69 11.176 0.344 0.230 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.229 70 11.172 0.341 0.232 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 71 11.176 0.344 0.230 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.229 72 11.172 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.049 0.506 0.035 0.205 0.233 0.211 0.114 0.072 0.111 0.139 0.103 0.073 0.106 0.141 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1358 MB siesta: ============================== Begin CG move = 39 ============================== outcoor: Atomic coordinates (fractional): 0.46450252 0.43133059 0.38091915 1 1 O 0.48269841 0.90835241 0.37688523 1 2 O 0.99047839 0.16806700 0.37612009 1 3 O 0.97742957 0.67363723 0.37911692 1 4 O 0.64367263 0.16822727 0.37625545 1 5 O 0.65103944 0.67301578 0.37965423 1 6 O 0.81692859 0.42108803 0.37855068 1 7 O 0.81651647 0.92316178 0.37507009 1 8 O 0.16843718 0.43045487 0.37959569 1 9 O 0.15306396 0.91006314 0.37691244 1 10 O 0.31842925 0.15846843 0.37883987 1 11 O 0.31463311 0.65006878 0.38117739 1 12 O 0.65203961 0.33677693 0.36844169 2 13 Zn 0.65246913 0.83647096 0.36645836 2 14 Zn 0.98269459 0.33676525 0.36822856 2 15 Zn 0.98243449 0.83750740 0.36616099 2 16 Zn 0.31738728 0.30795487 0.36133620 2 17 Zn 0.31746038 0.82850355 0.36793763 2 18 Zn 0.48334532 0.07606838 0.36701181 2 19 Zn 0.50600082 0.59655658 0.36093064 2 20 Zn 0.15165511 0.07569855 0.36691419 2 21 Zn 0.12810529 0.60420759 0.36010294 2 22 Zn 0.81760699 0.09102480 0.36624893 2 23 Zn 0.81529934 0.58794017 0.36828199 2 24 Zn 0.64820457 0.33235268 0.32480302 1 25 O 0.65064173 0.82764228 0.32277365 1 26 O 0.98494970 0.33237631 0.32450944 1 27 O 0.98435898 0.82790908 0.32277938 1 28 O 0.31848650 0.32992297 0.32162902 1 29 O 0.31721360 0.82555646 0.32411274 1 30 O 0.48324584 0.08038044 0.32269457 1 31 O 0.48235002 0.58066738 0.32137622 1 32 O 0.15176201 0.08084653 0.32261877 1 33 O 0.14759615 0.58226004 0.32016979 1 34 O 0.81762297 0.08254430 0.32244363 1 35 O 0.81322701 0.58033353 0.32357433 1 36 O 0.81744209 0.41234498 0.30974636 2 37 Zn 0.81761510 0.91347049 0.30954451 2 38 Zn 0.14960198 0.41175602 0.30879006 2 39 Zn 0.15159167 0.91222859 0.30957748 2 40 Zn 0.48576986 0.41229740 0.30903279 2 41 Zn 0.48363169 0.91243922 0.30964227 2 42 Zn 0.65026243 0.16483155 0.30919430 2 43 Zn 0.65233681 0.66315750 0.30764102 2 44 Zn 0.31774979 0.16110995 0.30781183 2 45 Zn 0.31722172 0.66604698 0.30706355 2 46 Zn 0.98469653 0.16566456 0.30922587 2 47 Zn 0.97420171 0.66387524 0.30742629 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 0.31101203 0.50081181 0.39150877 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 New_DM. Step: 40 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = -0.0000 0.0000 -7.8001 D Electric field for dipole correction = 0.000000 -0.000000 0.002156 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.1038 -117980.8837 -117980.9593 0.0615 -5.1508 Dipole moment in unit cell = -0.0000 0.0000 -6.0996 D Electric field for dipole correction = 0.000000 -0.000000 0.001686 Ry/Bohr/e siesta: 2 -117985.3206 -117980.6855 -117980.7570 1.7360 -4.5980 Dipole moment in unit cell = -0.0000 0.0000 -7.6328 D Electric field for dipole correction = 0.000000 -0.000000 0.002110 Ry/Bohr/e siesta: 3 -117981.0771 -117980.9016 -117980.9280 0.0674 -5.1438 Dipole moment in unit cell = -0.0000 0.0000 -7.7031 D Electric field for dipole correction = 0.000000 -0.000000 0.002129 Ry/Bohr/e siesta: 4 -117981.0732 -117980.8984 -117980.9805 0.0379 -5.1466 Dipole moment in unit cell = -0.0000 0.0000 -7.6829 D Electric field for dipole correction = 0.000000 -0.000000 0.002124 Ry/Bohr/e siesta: 5 -117981.0747 -117980.9055 -117980.9827 0.0774 -5.1357 Dipole moment in unit cell = -0.0000 0.0000 -7.7516 D Electric field for dipole correction = 0.000000 -0.000000 0.002143 Ry/Bohr/e siesta: 6 -117981.0701 -117980.9108 -117980.9913 0.0467 -5.1280 Dipole moment in unit cell = -0.0000 0.0000 -7.8017 D Electric field for dipole correction = 0.000000 -0.000000 0.002156 Ry/Bohr/e siesta: 7 -117981.0691 -117980.9505 -117981.0275 0.0665 -5.0881 Dipole moment in unit cell = -0.0000 0.0000 -7.7347 D Electric field for dipole correction = 0.000000 -0.000000 0.002138 Ry/Bohr/e siesta: 8 -117981.0682 -117980.9651 -117981.0405 0.0290 -5.0942 Dipole moment in unit cell = -0.0000 0.0000 -7.6745 D Electric field for dipole correction = 0.000000 -0.000000 0.002121 Ry/Bohr/e siesta: 9 -117981.0665 -117980.9706 -117981.0439 0.0172 -5.0989 Dipole moment in unit cell = -0.0000 0.0000 -7.5468 D Electric field for dipole correction = 0.000000 -0.000000 0.002086 Ry/Bohr/e siesta: 10 -117981.0673 -117981.0042 -117981.0790 0.0147 -5.0995 Dipole moment in unit cell = -0.0000 0.0000 -7.5910 D Electric field for dipole correction = 0.000000 -0.000000 0.002098 Ry/Bohr/e siesta: 11 -117981.0692 -117981.0268 -117981.1034 0.0111 -5.0922 Dipole moment in unit cell = -0.0000 0.0000 -7.5460 D Electric field for dipole correction = 0.000000 -0.000000 0.002086 Ry/Bohr/e siesta: 12 -117981.0676 -117981.0313 -117981.1045 0.0087 -5.1029 Dipole moment in unit cell = -0.0000 0.0000 -7.4881 D Electric field for dipole correction = 0.000000 -0.000000 0.002070 Ry/Bohr/e siesta: 13 -117981.0674 -117981.0398 -117981.1135 0.0114 -5.1122 Dipole moment in unit cell = -0.0000 0.0000 -7.5391 D Electric field for dipole correction = 0.000000 -0.000000 0.002084 Ry/Bohr/e siesta: 14 -117981.0658 -117981.0452 -117981.1196 0.0091 -5.1113 Dipole moment in unit cell = -0.0000 0.0000 -7.5658 D Electric field for dipole correction = 0.000000 -0.000000 0.002091 Ry/Bohr/e siesta: 15 -117981.0648 -117981.0503 -117981.1244 0.0075 -5.1136 Dipole moment in unit cell = -0.0000 0.0000 -7.6359 D Electric field for dipole correction = 0.000000 -0.000000 0.002111 Ry/Bohr/e siesta: 16 -117981.0641 -117981.0549 -117981.1293 0.0039 -5.1094 Dipole moment in unit cell = -0.0000 0.0000 -7.6378 D Electric field for dipole correction = 0.000000 -0.000000 0.002111 Ry/Bohr/e siesta: 17 -117981.0639 -117981.0564 -117981.1303 0.0024 -5.1104 Dipole moment in unit cell = -0.0000 0.0000 -7.6321 D Electric field for dipole correction = 0.000000 -0.000000 0.002110 Ry/Bohr/e siesta: 18 -117981.0638 -117981.0564 -117981.1304 0.0022 -5.1116 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: 19 -117981.0635 -117981.0586 -117981.1328 0.0012 -5.1112 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: 20 -117981.0635 -117981.0599 -117981.1339 0.0011 -5.1117 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 -117981.0635 -117981.0608 -117981.1349 0.0010 -5.1126 Dipole moment in unit cell = -0.0000 0.0000 -7.6375 D Electric field for dipole correction = 0.000000 -0.000000 0.002111 Ry/Bohr/e siesta: 22 -117981.0635 -117981.0610 -117981.1352 0.0011 -5.1139 Dipole moment in unit cell = -0.0000 0.0000 -7.6484 D Electric field for dipole correction = 0.000000 -0.000000 0.002114 Ry/Bohr/e siesta: 23 -117981.0634 -117981.0600 -117981.1342 0.0005 -5.1134 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 -117981.0634 -117981.0603 -117981.1344 0.0007 -5.1138 Dipole moment in unit cell = -0.0000 0.0000 -7.6480 D Electric field for dipole correction = 0.000000 -0.000000 0.002114 Ry/Bohr/e siesta: 25 -117981.0635 -117981.0611 -117981.1353 0.0005 -5.1129 Dipole moment in unit cell = -0.0000 0.0000 -7.6458 D Electric field for dipole correction = 0.000000 -0.000000 0.002113 Ry/Bohr/e siesta: E_KS(eV) = -117981.0621 siesta: Atomic forces (eV/Ang): 1 -0.174901 -0.270681 -0.151657 2 0.088764 0.446821 -0.016557 3 -0.164031 0.185913 -0.074267 4 0.268453 -0.068500 -0.095954 5 0.311651 0.138662 -0.097534 6 0.103561 -0.034291 -0.021461 7 0.064033 -0.003714 -0.067980 8 0.120304 -0.006203 -0.057652 9 -0.859070 -0.659366 -0.366205 10 -0.257340 0.119699 -0.003355 11 -0.182225 -0.100362 -0.019362 12 0.015816 -0.044525 -0.234755 13 -0.258239 0.076214 0.023357 14 0.150732 -0.016196 -0.022631 15 0.180675 0.134536 -0.029942 16 -0.114941 0.025799 0.021647 17 0.114179 0.243646 0.428730 18 0.029647 -0.291214 -0.127491 19 0.143300 0.023230 0.132847 20 -0.132770 0.104953 0.528948 21 -0.019674 0.327702 0.120854 22 0.006473 0.169901 0.036731 23 -0.071606 -0.061987 -0.069506 24 0.002281 -0.070688 -0.085963 25 0.102377 -0.045911 0.010576 26 -0.018504 0.063196 0.075627 27 0.154903 0.058467 0.076845 28 0.015557 0.051548 0.057273 29 -0.172474 -0.001560 -0.191546 30 0.033209 0.083435 0.132475 31 0.029505 -0.004121 0.078227 32 -0.069833 0.053866 -0.284118 33 -0.013930 -0.042869 0.079527 34 0.139917 0.005019 0.000947 35 -0.008706 -0.048960 0.028270 36 0.136994 -0.079028 0.103749 37 -0.089655 0.021582 0.100410 38 -0.030034 0.021155 0.069557 39 -0.093927 0.075210 0.072081 40 0.000238 0.051368 0.052863 41 0.115254 -0.034332 -0.148354 42 -0.007906 -0.024168 0.050698 43 -0.012600 -0.016021 0.076190 44 0.003816 0.054831 -0.023785 45 -0.007953 -0.074506 -0.090970 46 -0.051514 -0.042158 0.255218 47 0.050783 -0.067150 0.067824 48 -0.029423 -0.074254 0.181723 49 -0.002877 0.008939 0.453310 50 -0.001391 -0.059035 0.238763 51 0.012593 -0.003359 0.076368 52 0.055544 -0.061682 0.298034 53 -0.000715 0.027426 0.169758 54 -0.055669 -0.070009 0.314574 55 -0.032908 0.078546 0.547091 56 -0.006536 -0.028364 0.166352 57 0.025057 0.076298 0.454930 58 -0.057829 -0.019457 -0.025183 59 0.000119 0.040308 0.183251 60 0.023384 0.003580 -0.084173 61 -0.010481 0.034607 0.117150 62 -0.020316 -0.038945 -0.065592 63 0.065840 0.014177 0.059584 64 0.026176 -0.025217 -0.047347 65 -0.047234 0.009508 0.069621 66 -0.020538 -0.018310 0.019081 67 0.000912 -0.051975 -0.116329 68 -0.001100 0.076835 -0.142460 69 -0.020170 -0.098985 -0.111717 70 -0.010716 0.067439 -0.081697 71 0.020184 -0.093451 -0.114752 72 0.017480 0.069980 -0.077920 73 0.001281 -0.000339 -0.051309 74 -0.001747 0.012099 -0.002106 75 -0.004995 0.001531 -0.033488 76 -0.001109 0.014652 0.008559 77 0.008323 0.001244 -0.038246 78 0.004672 0.014264 0.006046 79 0.000537 0.010355 0.022789 80 0.000110 -0.018184 0.021442 81 0.002991 0.018226 0.002969 82 0.004918 -0.015976 0.018629 83 -0.000614 0.016946 0.008683 84 -0.002499 -0.018277 0.026251 85 -0.004079 0.030919 0.098826 86 -0.002493 0.042026 0.072520 87 -0.002306 0.034404 0.093017 88 -0.001997 0.042488 0.072369 89 0.004290 0.029450 0.105749 90 0.001509 0.040314 0.079243 91 -0.004388 -0.028112 -0.105674 92 -0.001931 -0.009199 -0.109929 93 0.000303 -0.029327 -0.108293 94 0.001116 -0.007078 -0.107202 95 0.003081 -0.028955 -0.113110 96 0.000150 -0.004451 -0.106801 97 0.000211 0.023763 0.155115 98 0.000646 0.019569 0.161635 99 0.000977 0.023799 0.153432 100 0.000995 0.020255 0.161407 101 -0.000754 0.022557 0.153147 102 -0.000317 0.019869 0.161415 103 0.002196 -0.014884 0.016116 104 0.002099 -0.021494 0.015700 105 -0.002280 -0.014688 0.016046 106 -0.001380 -0.019950 0.014555 107 0.000463 -0.013358 0.017784 108 0.000425 -0.019211 0.017955 109 0.001077 -0.169782 -0.168235 110 0.000756 -0.169497 -0.172754 111 -0.001048 -0.168900 -0.168454 112 -0.000526 -0.168702 -0.172659 113 -0.001018 -0.168046 -0.168475 114 -0.001101 -0.170073 -0.172591 115 -0.001423 0.067073 -0.202773 116 -0.001755 0.072136 -0.203768 117 0.000470 0.066830 -0.201535 118 -0.000073 0.070170 -0.204656 119 0.000669 0.064798 -0.204488 120 0.000028 0.071384 -0.203539 121 -0.000472 0.067706 -0.342082 122 -0.000378 0.066059 -0.338607 123 0.000014 0.068725 -0.336858 124 0.000302 0.066931 -0.335481 125 0.000291 0.067173 -0.349938 126 0.000234 0.064676 -0.349924 127 -0.000071 -0.029904 -0.205564 128 -0.000010 -0.030640 -0.207762 129 0.000032 -0.030737 -0.210494 130 -0.000027 -0.031115 -0.209955 131 0.000045 -0.028757 -0.197250 132 -0.000036 -0.029028 -0.196159 133 1.118840 0.500754 0.238349 ---------------------------------------- Tot 0.623201 0.587322 -1.497569 ---------------------------------------- Max 1.118840 Res 0.145538 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.118840 constrained Stress-tensor-Voigt (kbar): -19.72 -18.90 -9.96 -0.27 -0.53 -0.38 (Free)E + p*V (eV/cell) -117927.5531 Target enthalpy (eV/cell) -117981.1363 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 1.814 -0.018 1.730 1.744 1.724 -0.094 -0.084 -0.097 0.007 0.004 0.004 0.006 0.007 2 6.750 1.847 -0.027 1.665 1.904 1.619 -0.079 -0.138 -0.071 0.007 0.006 0.004 0.006 0.006 3 6.737 1.847 -0.026 1.644 1.892 1.640 -0.075 -0.136 -0.076 0.006 0.006 0.003 0.006 0.006 4 6.747 1.864 -0.033 1.637 1.863 1.665 -0.077 -0.131 -0.073 0.006 0.007 0.006 0.007 0.006 5 6.735 1.847 -0.026 1.640 1.893 1.639 -0.074 -0.136 -0.076 0.006 0.006 0.003 0.006 0.006 6 6.744 1.865 -0.032 1.626 1.861 1.672 -0.075 -0.130 -0.074 0.006 0.007 0.006 0.007 0.006 7 6.752 1.848 -0.028 1.628 1.909 1.658 -0.075 -0.140 -0.075 0.007 0.006 0.004 0.006 0.006 8 6.731 1.848 -0.025 1.626 1.886 1.651 -0.075 -0.134 -0.075 0.007 0.006 0.004 0.006 0.007 9 6.776 1.818 -0.023 1.741 1.742 1.757 -0.098 -0.083 -0.108 0.007 0.004 0.003 0.006 0.008 10 6.752 1.847 -0.027 1.666 1.902 1.623 -0.078 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.746 1.863 -0.032 1.656 1.877 1.633 -0.070 -0.133 -0.079 0.006 0.006 0.005 0.007 0.007 12 6.761 1.813 -0.020 1.740 1.744 1.738 -0.104 -0.086 -0.093 0.008 0.007 0.004 0.004 0.006 25 6.793 1.858 -0.040 1.759 1.737 1.749 -0.102 -0.104 -0.098 0.006 0.007 0.006 0.007 0.006 26 6.794 1.859 -0.040 1.747 1.756 1.746 -0.099 -0.108 -0.099 0.006 0.007 0.006 0.008 0.006 27 6.797 1.858 -0.040 1.760 1.743 1.748 -0.102 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.798 1.859 -0.041 1.751 1.756 1.748 -0.100 -0.108 -0.100 0.006 0.008 0.006 0.008 0.007 29 6.837 1.860 -0.047 1.788 1.749 1.773 -0.112 -0.102 -0.107 0.007 0.008 0.006 0.008 0.007 30 6.793 1.858 -0.039 1.752 1.742 1.753 -0.099 -0.105 -0.101 0.006 0.007 0.006 0.008 0.006 31 6.794 1.859 -0.040 1.749 1.757 1.741 -0.099 -0.108 -0.097 0.006 0.008 0.006 0.007 0.006 32 6.831 1.860 -0.047 1.779 1.742 1.780 -0.108 -0.101 -0.109 0.007 0.008 0.006 0.008 0.007 33 6.793 1.859 -0.040 1.749 1.756 1.740 -0.099 -0.108 -0.097 0.006 0.008 0.005 0.007 0.006 34 6.823 1.860 -0.045 1.776 1.741 1.773 -0.107 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 35 6.796 1.860 -0.041 1.751 1.749 1.749 -0.100 -0.108 -0.098 0.006 0.008 0.005 0.007 0.006 36 6.790 1.859 -0.040 1.740 1.755 1.743 -0.098 -0.107 -0.097 0.006 0.008 0.006 0.007 0.006 49 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 50 6.819 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 6.830 1.854 -0.042 1.772 1.761 1.768 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.819 1.855 -0.042 1.768 1.753 1.762 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.827 1.854 -0.042 1.770 1.760 1.768 -0.106 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.819 1.855 -0.042 1.768 1.753 1.762 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.813 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 56 6.826 1.856 -0.043 1.767 1.761 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.813 1.855 -0.041 1.758 1.757 1.761 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.828 1.856 -0.044 1.769 1.761 1.769 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 59 6.825 1.856 -0.043 1.766 1.762 1.765 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.833 1.855 -0.044 1.771 1.763 1.773 -0.107 -0.106 -0.107 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.831 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 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.768 -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 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.167 0.371 0.219 1.969 1.979 1.970 1.981 1.963 0.009 0.007 0.009 0.006 0.009 0.231 0.230 0.214 14 11.133 0.305 0.262 1.955 1.972 1.964 1.972 1.947 0.011 0.009 0.011 0.010 0.011 0.232 0.237 0.235 15 11.164 0.371 0.217 1.970 1.979 1.970 1.981 1.963 0.009 0.007 0.009 0.006 0.009 0.230 0.229 0.214 16 11.139 0.307 0.261 1.957 1.973 1.964 1.972 1.951 0.010 0.009 0.011 0.010 0.010 0.232 0.237 0.236 17 11.148 0.307 0.291 1.979 1.967 1.968 1.982 1.968 0.007 0.008 0.009 0.006 0.004 0.224 0.229 0.199 18 11.146 0.327 0.242 1.955 1.981 1.968 1.975 1.968 0.008 0.007 0.010 0.008 0.009 0.208 0.235 0.244 19 11.145 0.325 0.249 1.948 1.974 1.966 1.976 1.961 0.010 0.009 0.011 0.008 0.010 0.234 0.234 0.230 20 11.148 0.290 0.302 1.971 1.977 1.968 1.970 1.976 0.004 0.007 0.009 0.007 0.006 0.214 0.228 0.219 21 11.147 0.327 0.248 1.949 1.974 1.966 1.976 1.961 0.010 0.009 0.011 0.008 0.010 0.235 0.235 0.230 22 11.156 0.301 0.298 1.973 1.977 1.968 1.970 1.976 0.004 0.007 0.009 0.008 0.006 0.207 0.230 0.223 23 11.142 0.333 0.243 1.958 1.975 1.962 1.974 1.954 0.011 0.009 0.011 0.009 0.011 0.230 0.232 0.231 24 11.162 0.329 0.251 1.963 1.974 1.969 1.977 1.949 0.009 0.008 0.010 0.007 0.009 0.234 0.235 0.236 37 11.200 0.386 0.211 1.977 1.979 1.974 1.978 1.973 0.006 0.005 0.008 0.006 0.006 0.232 0.226 0.235 38 11.181 0.363 0.221 1.973 1.979 1.972 1.979 1.974 0.006 0.005 0.008 0.005 0.006 0.233 0.224 0.231 39 11.168 0.338 0.233 1.976 1.980 1.973 1.979 1.974 0.006 0.005 0.006 0.005 0.006 0.229 0.227 0.231 40 11.190 0.375 0.216 1.973 1.979 1.972 1.979 1.974 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.231 41 11.165 0.328 0.239 1.975 1.979 1.973 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.228 0.232 42 11.191 0.374 0.216 1.973 1.979 1.972 1.979 1.974 0.006 0.005 0.008 0.005 0.006 0.235 0.226 0.231 43 11.197 0.387 0.210 1.974 1.979 1.974 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.230 0.223 0.236 44 11.183 0.338 0.240 1.976 1.978 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.235 0.231 0.233 45 11.180 0.344 0.235 1.974 1.979 1.973 1.978 1.976 0.006 0.005 0.007 0.005 0.006 0.227 0.229 0.237 46 11.167 0.329 0.240 1.976 1.978 1.972 1.979 1.975 0.005 0.005 0.007 0.005 0.005 0.232 0.228 0.229 47 11.193 0.381 0.213 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.230 0.223 0.236 48 11.182 0.337 0.240 1.975 1.978 1.972 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.231 0.233 61 11.168 0.329 0.237 1.976 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 62 11.172 0.325 0.242 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.232 0.232 63 11.169 0.327 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 64 11.164 0.319 0.244 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.229 0.232 65 11.169 0.327 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 66 11.160 0.317 0.244 1.976 1.980 1.974 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.227 0.231 67 11.168 0.336 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.227 0.229 68 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 69 11.176 0.344 0.230 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.229 70 11.172 0.341 0.232 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 71 11.176 0.344 0.230 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.229 72 11.172 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.035 0.484 0.037 0.205 0.236 0.208 0.115 0.072 0.108 0.142 0.108 0.070 0.109 0.142 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1361 MB siesta: ============================== Begin CG move = 40 ============================== outcoor: Atomic coordinates (fractional): 0.46255836 0.43074887 0.38158437 1 1 O 0.48291487 0.91066102 0.37633639 1 2 O 0.98893404 0.16936616 0.37598196 1 3 O 0.97809791 0.67357637 0.37901082 1 4 O 0.64513552 0.16930340 0.37602665 1 5 O 0.65212014 0.67287268 0.37905028 1 6 O 0.81667289 0.42194632 0.37798320 1 7 O 0.81676801 0.92312134 0.37490097 1 8 O 0.16562532 0.43058873 0.37968427 1 9 O 0.15256678 0.91212493 0.37639865 1 10 O 0.31791586 0.16057388 0.37861679 1 11 O 0.31368322 0.65061346 0.38125496 1 12 O 0.65117107 0.33749275 0.36829524 2 13 Zn 0.65275021 0.83658374 0.36614083 2 14 Zn 0.98295871 0.33756197 0.36810355 2 15 Zn 0.98238380 0.83772691 0.36613969 2 16 Zn 0.31794480 0.31170354 0.36176865 2 17 Zn 0.31736882 0.82850505 0.36780993 2 18 Zn 0.48333580 0.07767117 0.36652367 2 19 Zn 0.50251646 0.59757167 0.36160733 2 20 Zn 0.15167616 0.07807008 0.36645289 2 21 Zn 0.12767559 0.60472410 0.36011644 2 22 Zn 0.81749435 0.09034545 0.36603596 2 23 Zn 0.81594157 0.58817541 0.36744271 2 24 Zn 0.64822932 0.33233335 0.32471592 1 25 O 0.65061397 0.82789263 0.32266991 1 26 O 0.98552624 0.33249453 0.32455329 1 27 O 0.98452729 0.82793728 0.32280005 1 28 O 0.31791382 0.33003551 0.32172177 1 29 O 0.31735183 0.82517937 0.32429537 1 30 O 0.48320700 0.08064692 0.32255631 1 31 O 0.48203148 0.58083059 0.32165307 1 32 O 0.15178625 0.08084983 0.32253609 1 33 O 0.14832334 0.58216060 0.32018494 1 34 O 0.81772550 0.08206013 0.32245309 1 35 O 0.81434611 0.58010070 0.32330337 1 36 O 0.81739524 0.41209144 0.30984149 2 37 Zn 0.81765400 0.91333693 0.30952583 2 38 Zn 0.14943409 0.41185202 0.30886658 2 39 Zn 0.15168304 0.91226163 0.30967709 2 40 Zn 0.48567546 0.41235465 0.30894360 2 41 Zn 0.48344481 0.91242197 0.30970326 2 42 Zn 0.65042953 0.16475499 0.30922835 2 43 Zn 0.65204693 0.66310009 0.30771561 2 44 Zn 0.31763389 0.16133806 0.30770823 2 45 Zn 0.31771979 0.66544805 0.30715979 2 46 Zn 0.98472766 0.16536987 0.30923623 2 47 Zn 0.97462989 0.66396344 0.30747040 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 0.31016393 0.50216208 0.39222098 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 New_DM. Step: 41 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = -0.0000 0.0000 -7.0676 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 -117981.1629 -117981.2727 -117981.3468 0.1449 -5.0669 Dipole moment in unit cell = -0.0000 0.0000 -14.2200 D Electric field for dipole correction = 0.000000 -0.000000 0.003930 Ry/Bohr/e siesta: 2 -117987.6488 -117980.3914 -117980.4758 1.7543 -3.3930 Dipole moment in unit cell = -0.0000 0.0000 -7.4162 D Electric field for dipole correction = 0.000000 -0.000000 0.002050 Ry/Bohr/e siesta: 3 -117981.1463 -117981.2569 -117981.2961 0.0493 -5.0501 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: 4 -117981.1456 -117981.2552 -117981.3281 0.0497 -5.0520 Dipole moment in unit cell = -0.0000 0.0000 -7.3682 D Electric field for dipole correction = 0.000000 -0.000000 0.002037 Ry/Bohr/e siesta: 5 -117981.1379 -117981.2437 -117981.3165 0.0361 -5.0721 Dipole moment in unit cell = -0.0000 0.0000 -7.3335 D Electric field for dipole correction = 0.000000 -0.000000 0.002027 Ry/Bohr/e siesta: 6 -117981.1337 -117981.2316 -117981.3053 0.0224 -5.0870 Dipole moment in unit cell = -0.0000 0.0000 -7.4364 D Electric field for dipole correction = 0.000000 -0.000000 0.002055 Ry/Bohr/e siesta: 7 -117981.1327 -117981.2022 -117981.2778 0.0209 -5.0959 Dipole moment in unit cell = -0.0000 0.0000 -7.4390 D Electric field for dipole correction = 0.000000 -0.000000 0.002056 Ry/Bohr/e siesta: 8 -117981.1318 -117981.1949 -117981.2693 0.0319 -5.0982 Dipole moment in unit cell = -0.0000 0.0000 -7.5082 D Electric field for dipole correction = 0.000000 -0.000000 0.002075 Ry/Bohr/e siesta: 9 -117981.1328 -117981.1611 -117981.2365 0.0294 -5.1041 Dipole moment in unit cell = -0.0000 0.0000 -7.4789 D Electric field for dipole correction = 0.000000 -0.000000 0.002067 Ry/Bohr/e siesta: 10 -117981.1309 -117981.1527 -117981.2268 0.0269 -5.1075 Dipole moment in unit cell = -0.0000 0.0000 -7.5793 D Electric field for dipole correction = 0.000000 -0.000000 0.002095 Ry/Bohr/e siesta: 11 -117981.1286 -117981.1391 -117981.2151 0.0094 -5.0950 Dipole moment in unit cell = -0.0000 0.0000 -7.5834 D Electric field for dipole correction = 0.000000 -0.000000 0.002096 Ry/Bohr/e siesta: 12 -117981.1288 -117981.1349 -117981.2104 0.0080 -5.0964 Dipole moment in unit cell = -0.0000 0.0000 -7.5485 D Electric field for dipole correction = 0.000000 -0.000000 0.002086 Ry/Bohr/e siesta: 13 -117981.1282 -117981.1291 -117981.2044 0.0040 -5.0971 Dipole moment in unit cell = -0.0000 0.0000 -7.5487 D Electric field for dipole correction = 0.000000 -0.000000 0.002086 Ry/Bohr/e siesta: 14 -117981.1282 -117981.1271 -117981.2027 0.0039 -5.0945 Dipole moment in unit cell = -0.0000 0.0000 -7.5025 D Electric field for dipole correction = 0.000000 -0.000000 0.002074 Ry/Bohr/e siesta: 15 -117981.1283 -117981.1234 -117981.1988 0.0022 -5.0919 Dipole moment in unit cell = -0.0000 0.0000 -7.4824 D Electric field for dipole correction = 0.000000 -0.000000 0.002068 Ry/Bohr/e siesta: 16 -117981.1284 -117981.1228 -117981.1979 0.0060 -5.0924 Dipole moment in unit cell = -0.0000 0.0000 -7.4663 D Electric field for dipole correction = 0.000000 -0.000000 0.002064 Ry/Bohr/e siesta: 17 -117981.1284 -117981.1231 -117981.1983 0.0055 -5.0926 Dipole moment in unit cell = -0.0000 0.0000 -7.4700 D Electric field for dipole correction = 0.000000 -0.000000 0.002065 Ry/Bohr/e siesta: 18 -117981.1283 -117981.1231 -117981.1984 0.0017 -5.0920 Dipole moment in unit cell = -0.0000 0.0000 -7.4630 D Electric field for dipole correction = 0.000000 -0.000000 0.002063 Ry/Bohr/e siesta: 19 -117981.1284 -117981.1246 -117981.1999 0.0021 -5.0915 Dipole moment in unit cell = -0.0000 0.0000 -7.4629 D Electric field for dipole correction = 0.000000 -0.000000 0.002063 Ry/Bohr/e siesta: 20 -117981.1283 -117981.1250 -117981.2004 0.0011 -5.0910 Dipole moment in unit cell = -0.0000 0.0000 -7.4663 D Electric field for dipole correction = 0.000000 -0.000000 0.002064 Ry/Bohr/e siesta: 21 -117981.1283 -117981.1248 -117981.2003 0.0007 -5.0905 Dipole moment in unit cell = -0.0000 0.0000 -7.4667 D Electric field for dipole correction = 0.000000 -0.000000 0.002064 Ry/Bohr/e siesta: 22 -117981.1283 -117981.1247 -117981.2001 0.0006 -5.0905 Dipole moment in unit cell = -0.0000 0.0000 -7.4699 D Electric field for dipole correction = 0.000000 -0.000000 0.002065 Ry/Bohr/e siesta: 23 -117981.1283 -117981.1250 -117981.2004 0.0005 -5.0908 Dipole moment in unit cell = -0.0000 0.0000 -7.4701 D Electric field for dipole correction = 0.000000 -0.000000 0.002065 Ry/Bohr/e siesta: E_KS(eV) = -117981.1251 siesta: Atomic forces (eV/Ang): 1 -0.123366 -0.102971 -0.081109 2 0.031127 0.205316 -0.002747 3 -0.058603 0.045735 -0.057524 4 0.085917 0.000074 -0.037241 5 0.131823 0.044801 -0.065112 6 0.032383 -0.013380 -0.030998 7 0.009795 -0.047734 0.006307 8 0.063396 -0.015123 -0.030848 9 -0.230410 -0.225137 -0.100805 10 -0.113120 0.012104 -0.003555 11 -0.064850 -0.166130 -0.047150 12 0.008653 -0.014362 -0.110710 13 -0.090688 0.027208 0.002646 14 0.049818 0.014113 -0.030035 15 0.107536 0.067236 -0.005917 16 -0.062132 -0.024840 0.027310 17 0.011930 -0.252967 0.101513 18 0.021165 -0.064430 -0.018234 19 0.115756 0.110517 0.076060 20 0.241406 -0.037988 0.102009 21 -0.072281 0.215524 0.058110 22 0.114496 0.024668 -0.090900 23 -0.032520 -0.016725 -0.030822 24 0.036455 -0.049730 0.161634 25 0.046096 -0.030842 0.000629 26 -0.005850 0.023532 0.036551 27 0.062721 0.005466 0.016244 28 -0.005192 0.036837 0.032989 29 -0.061571 -0.008566 -0.125100 30 0.017086 0.071418 0.039392 31 0.020528 -0.009345 0.043824 32 0.024558 -0.012992 -0.159610 33 -0.003042 -0.022168 0.037802 34 0.088909 0.032513 0.050319 35 -0.015262 -0.012128 -0.021554 36 0.047430 -0.037686 0.080924 37 -0.036166 0.007645 0.029865 38 -0.007367 0.007375 0.044494 39 -0.054539 0.057163 0.013058 40 0.015415 0.013035 0.006390 41 0.053243 -0.024215 -0.086966 42 -0.015278 -0.017595 0.010261 43 -0.003459 -0.018436 0.031346 44 0.007813 0.029523 -0.015278 45 0.002423 -0.037178 -0.027309 46 -0.107956 -0.038014 0.153561 47 0.015830 -0.031743 0.039901 48 0.021596 -0.054349 0.094301 49 -0.006154 0.000156 0.474082 50 0.000446 -0.057255 0.234280 51 0.014476 -0.005220 0.092263 52 0.060441 -0.059959 0.334669 53 -0.001744 0.032866 0.155852 54 -0.061245 -0.069698 0.337595 55 -0.030591 0.077672 0.555896 56 -0.013020 -0.035076 0.200815 57 0.023567 0.072275 0.467300 58 -0.053451 -0.016136 -0.014309 59 0.000141 0.045409 0.154442 60 0.029567 0.004380 -0.038825 61 -0.012387 0.034726 0.113424 62 -0.015574 -0.042426 -0.055103 63 0.072053 0.008756 0.059018 64 0.024333 -0.013610 -0.054997 65 -0.051473 0.002660 0.065403 66 -0.021622 -0.019133 0.024591 67 -0.013353 -0.045216 -0.119106 68 -0.002433 0.073275 -0.139607 69 -0.020761 -0.090026 -0.106443 70 -0.006969 0.062482 -0.079273 71 0.035112 -0.094453 -0.114920 72 0.014612 0.068640 -0.074448 73 0.001340 -0.000446 -0.050570 74 -0.002514 0.012585 -0.004162 75 -0.005747 0.002505 -0.032096 76 -0.000719 0.012863 0.009034 77 0.009021 0.002345 -0.036625 78 0.005328 0.014262 0.002749 79 0.002469 0.009326 0.025221 80 0.000309 -0.017733 0.019678 81 0.003135 0.016723 0.000788 82 0.004443 -0.014931 0.017583 83 -0.002885 0.016745 0.009405 84 -0.002378 -0.018010 0.026565 85 -0.004274 0.031931 0.098299 86 -0.002092 0.041535 0.073767 87 -0.002418 0.034084 0.091180 88 -0.003061 0.042654 0.073499 89 0.004614 0.029546 0.105535 90 0.002188 0.040008 0.079502 91 -0.005692 -0.026960 -0.104741 92 -0.001822 -0.010218 -0.109643 93 0.001176 -0.028759 -0.107330 94 0.001593 -0.007574 -0.107463 95 0.003527 -0.028453 -0.114504 96 -0.000413 -0.005269 -0.106756 97 0.000250 0.023854 0.155496 98 0.000898 0.019550 0.161351 99 0.001025 0.023604 0.153384 100 0.000922 0.020305 0.160989 101 -0.000821 0.022544 0.153435 102 -0.000463 0.019923 0.161347 103 0.002037 -0.015032 0.016023 104 0.002013 -0.021426 0.015737 105 -0.002327 -0.014814 0.016275 106 -0.001307 -0.019762 0.014605 107 0.000694 -0.013593 0.017743 108 0.000446 -0.019022 0.017901 109 0.001095 -0.169907 -0.168359 110 0.000713 -0.169356 -0.172715 111 -0.001192 -0.169023 -0.168566 112 -0.000601 -0.168624 -0.172412 113 -0.000906 -0.168135 -0.168568 114 -0.000991 -0.170027 -0.172451 115 -0.001446 0.067151 -0.202640 116 -0.001748 0.072077 -0.203670 117 0.000596 0.066931 -0.201584 118 -0.000029 0.070157 -0.204686 119 0.000566 0.064905 -0.204613 120 -0.000043 0.071344 -0.203437 121 -0.000482 0.067644 -0.342184 122 -0.000386 0.066030 -0.338805 123 -0.000017 0.068671 -0.337003 124 0.000275 0.066914 -0.335667 125 0.000311 0.067100 -0.350082 126 0.000273 0.064652 -0.350133 127 -0.000070 -0.029886 -0.205339 128 -0.000008 -0.030605 -0.207556 129 0.000030 -0.030725 -0.210275 130 -0.000031 -0.031083 -0.209742 131 0.000049 -0.028744 -0.197032 132 -0.000029 -0.029000 -0.195949 133 0.442112 0.117743 0.025746 ---------------------------------------- Tot 0.732163 -0.488787 -2.004000 ---------------------------------------- Max 0.555896 Res 0.102894 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.442112 constrained Stress-tensor-Voigt (kbar): -19.57 -19.13 -10.10 -0.18 -0.41 -0.18 (Free)E + p*V (eV/cell) -117927.3789 Target enthalpy (eV/cell) -117981.2004 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 1.816 -0.018 1.730 1.739 1.725 -0.093 -0.083 -0.098 0.007 0.004 0.004 0.006 0.008 2 6.749 1.846 -0.027 1.664 1.903 1.621 -0.079 -0.138 -0.072 0.007 0.006 0.004 0.006 0.006 3 6.736 1.848 -0.026 1.643 1.891 1.639 -0.074 -0.136 -0.077 0.006 0.006 0.003 0.006 0.006 4 6.749 1.865 -0.033 1.639 1.861 1.667 -0.077 -0.131 -0.073 0.006 0.007 0.006 0.007 0.006 5 6.735 1.848 -0.026 1.640 1.894 1.639 -0.074 -0.136 -0.077 0.006 0.006 0.003 0.006 0.006 6 6.748 1.862 -0.032 1.631 1.869 1.668 -0.076 -0.132 -0.073 0.006 0.007 0.006 0.007 0.006 7 6.753 1.847 -0.028 1.629 1.911 1.658 -0.076 -0.141 -0.075 0.007 0.006 0.004 0.006 0.006 8 6.735 1.847 -0.025 1.628 1.889 1.650 -0.075 -0.134 -0.075 0.007 0.006 0.004 0.006 0.007 9 6.761 1.815 -0.020 1.738 1.739 1.741 -0.095 -0.082 -0.102 0.006 0.004 0.003 0.006 0.008 10 6.751 1.846 -0.027 1.665 1.902 1.625 -0.078 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.745 1.863 -0.032 1.657 1.878 1.630 -0.070 -0.133 -0.079 0.006 0.006 0.005 0.007 0.007 12 6.767 1.816 -0.022 1.745 1.743 1.741 -0.106 -0.086 -0.094 0.008 0.007 0.004 0.004 0.006 25 6.794 1.858 -0.040 1.760 1.737 1.749 -0.102 -0.104 -0.098 0.006 0.007 0.006 0.007 0.006 26 6.797 1.859 -0.041 1.750 1.757 1.747 -0.100 -0.108 -0.100 0.006 0.008 0.006 0.008 0.007 27 6.797 1.858 -0.040 1.761 1.743 1.748 -0.102 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.799 1.859 -0.041 1.752 1.757 1.748 -0.101 -0.108 -0.100 0.006 0.008 0.006 0.008 0.007 29 6.834 1.859 -0.047 1.787 1.748 1.771 -0.111 -0.102 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.793 1.858 -0.039 1.754 1.739 1.755 -0.100 -0.104 -0.101 0.006 0.007 0.006 0.008 0.006 31 6.797 1.859 -0.041 1.751 1.758 1.743 -0.100 -0.108 -0.098 0.006 0.008 0.006 0.007 0.006 32 6.828 1.859 -0.046 1.778 1.741 1.778 -0.108 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.797 1.859 -0.041 1.751 1.757 1.743 -0.100 -0.108 -0.098 0.006 0.008 0.005 0.007 0.006 34 6.824 1.860 -0.045 1.776 1.741 1.773 -0.107 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 35 6.798 1.860 -0.041 1.752 1.750 1.751 -0.100 -0.108 -0.099 0.007 0.008 0.005 0.008 0.006 36 6.796 1.859 -0.041 1.744 1.758 1.746 -0.099 -0.108 -0.098 0.006 0.008 0.006 0.007 0.006 49 6.817 1.855 -0.041 1.764 1.753 1.764 -0.103 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 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 6.829 1.854 -0.042 1.771 1.761 1.768 -0.106 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.818 1.855 -0.041 1.768 1.753 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.828 1.854 -0.042 1.770 1.759 1.769 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.818 1.855 -0.042 1.768 1.753 1.762 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.813 1.856 -0.041 1.757 1.757 1.760 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 56 6.825 1.856 -0.043 1.767 1.760 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.813 1.855 -0.041 1.758 1.757 1.761 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.828 1.856 -0.043 1.768 1.761 1.769 -0.106 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.826 1.856 -0.043 1.767 1.762 1.766 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.832 1.855 -0.044 1.770 1.762 1.772 -0.107 -0.106 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.831 1.855 -0.043 1.771 1.764 1.768 -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 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.766 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.766 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 1.766 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.166 0.371 0.219 1.969 1.979 1.970 1.981 1.962 0.008 0.007 0.009 0.006 0.009 0.231 0.231 0.212 14 11.133 0.305 0.261 1.955 1.973 1.963 1.972 1.949 0.010 0.009 0.011 0.010 0.011 0.232 0.237 0.235 15 11.159 0.363 0.220 1.969 1.979 1.970 1.981 1.962 0.009 0.007 0.009 0.006 0.009 0.231 0.230 0.215 16 11.139 0.307 0.261 1.956 1.973 1.964 1.972 1.951 0.010 0.009 0.011 0.010 0.010 0.232 0.237 0.236 17 11.148 0.303 0.292 1.979 1.968 1.968 1.982 1.968 0.007 0.008 0.008 0.006 0.004 0.224 0.231 0.201 18 11.148 0.331 0.239 1.956 1.981 1.968 1.976 1.969 0.008 0.006 0.010 0.008 0.009 0.207 0.235 0.245 19 11.145 0.326 0.248 1.949 1.974 1.966 1.975 1.961 0.010 0.009 0.011 0.008 0.010 0.234 0.234 0.230 20 11.148 0.292 0.300 1.970 1.978 1.969 1.971 1.976 0.004 0.007 0.009 0.007 0.006 0.212 0.230 0.219 21 11.147 0.326 0.247 1.950 1.974 1.965 1.975 1.961 0.010 0.009 0.011 0.008 0.010 0.235 0.235 0.230 22 11.156 0.297 0.302 1.972 1.977 1.968 1.970 1.976 0.004 0.007 0.009 0.008 0.006 0.208 0.230 0.222 23 11.137 0.327 0.245 1.956 1.974 1.961 1.974 1.954 0.011 0.009 0.011 0.009 0.011 0.231 0.232 0.231 24 11.160 0.324 0.252 1.964 1.973 1.969 1.976 1.950 0.009 0.008 0.010 0.007 0.009 0.234 0.236 0.237 37 11.197 0.382 0.212 1.977 1.979 1.974 1.978 1.973 0.006 0.005 0.007 0.006 0.006 0.232 0.226 0.234 38 11.179 0.360 0.223 1.974 1.979 1.972 1.979 1.974 0.006 0.005 0.008 0.005 0.006 0.233 0.225 0.231 39 11.167 0.335 0.235 1.976 1.980 1.973 1.979 1.974 0.006 0.005 0.006 0.005 0.006 0.229 0.227 0.231 40 11.190 0.375 0.216 1.974 1.979 1.972 1.979 1.974 0.006 0.005 0.008 0.005 0.006 0.234 0.225 0.231 41 11.169 0.334 0.236 1.976 1.979 1.973 1.979 1.975 0.005 0.005 0.006 0.005 0.006 0.229 0.228 0.233 42 11.190 0.373 0.217 1.974 1.979 1.973 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.235 0.225 0.231 43 11.196 0.385 0.211 1.974 1.979 1.974 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.230 0.223 0.235 44 11.183 0.343 0.236 1.976 1.978 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.234 0.230 0.233 45 11.178 0.344 0.234 1.974 1.979 1.973 1.978 1.976 0.005 0.005 0.007 0.005 0.006 0.227 0.228 0.236 46 11.166 0.328 0.240 1.976 1.978 1.972 1.978 1.975 0.005 0.005 0.007 0.005 0.005 0.232 0.228 0.230 47 11.192 0.380 0.213 1.974 1.979 1.973 1.979 1.975 0.006 0.005 0.008 0.005 0.006 0.230 0.223 0.235 48 11.180 0.334 0.242 1.975 1.978 1.972 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.231 0.233 61 11.168 0.329 0.237 1.976 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 62 11.172 0.325 0.242 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.232 0.232 63 11.169 0.327 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 64 11.165 0.319 0.244 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.229 0.232 65 11.169 0.327 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.232 66 11.160 0.317 0.244 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.227 0.231 67 11.168 0.336 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.228 0.229 68 11.176 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.230 0.231 69 11.176 0.344 0.230 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.229 70 11.172 0.341 0.232 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 71 11.176 0.344 0.230 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.229 72 11.172 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.047 0.503 0.035 0.205 0.233 0.211 0.114 0.072 0.111 0.139 0.104 0.072 0.106 0.141 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 14. Mean atomic displacement = 0.0203 * Maximum dynamic memory allocated = 1365 MB siesta: ============================== Begin CG move = 41 ============================== outcoor: Atomic coordinates (fractional): 0.46314926 0.43057035 0.38098386 1 1 O 0.48296732 0.91017228 0.37673621 1 2 O 0.98967124 0.16868011 0.37600457 1 3 O 0.97819058 0.67362156 0.37903772 1 4 O 0.64495602 0.16877585 0.37610552 1 5 O 0.65154561 0.67289913 0.37945185 1 6 O 0.81692751 0.42103412 0.37840916 1 7 O 0.81701406 0.92306204 0.37498299 1 8 O 0.16612650 0.42916469 0.37948075 1 9 O 0.15216330 0.91068006 0.37677159 1 10 O 0.31785248 0.15804746 0.37871611 1 11 O 0.31444055 0.65012837 0.38104595 1 12 O 0.65119318 0.33712657 0.36840657 2 13 Zn 0.65288222 0.83658391 0.36633310 2 14 Zn 0.98349561 0.33737199 0.36818735 2 15 Zn 0.98199865 0.83741924 0.36619284 2 16 Zn 0.31761594 0.30745749 0.36159000 2 17 Zn 0.31758005 0.82812458 0.36787880 2 18 Zn 0.48412980 0.07714328 0.36698703 2 19 Zn 0.50671996 0.59660155 0.36124975 2 20 Zn 0.15116926 0.07759517 0.36687188 2 21 Zn 0.12877001 0.60448952 0.35998173 2 22 Zn 0.81735608 0.09074654 0.36615026 2 23 Zn 0.81571716 0.58770962 0.36828176 2 24 Zn 0.64852451 0.33216597 0.32478083 1 25 O 0.65059461 0.82784709 0.32279637 1 26 O 0.98552871 0.33243978 0.32454334 1 27 O 0.98436822 0.82813344 0.32283014 1 28 O 0.31791633 0.32990232 0.32148184 1 29 O 0.31736635 0.82587718 0.32421515 1 30 O 0.48337513 0.08039594 0.32271814 1 31 O 0.48243269 0.58063408 0.32123039 1 32 O 0.15174775 0.08071688 0.32264878 1 33 O 0.14839307 0.58242516 0.32024287 1 34 O 0.81754634 0.08234476 0.32241655 1 35 O 0.81384565 0.58005002 0.32361371 1 36 O 0.81718380 0.41232290 0.30981254 2 37 Zn 0.81757531 0.91347857 0.30960064 2 38 Zn 0.14918675 0.41211800 0.30882824 2 39 Zn 0.15172066 0.91231409 0.30961261 2 40 Zn 0.48610687 0.41216997 0.30888981 2 41 Zn 0.48347836 0.91233106 0.30967249 2 42 Zn 0.65028313 0.16470273 0.30924634 2 43 Zn 0.65231321 0.66331614 0.30763979 2 44 Zn 0.31773559 0.16095142 0.30774693 2 45 Zn 0.31661956 0.66566465 0.30729982 2 46 Zn 0.98481240 0.16539967 0.30928339 2 47 Zn 0.97446186 0.66357858 0.30756741 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 0.31379341 0.50186242 0.39173260 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 New_DM. Step: 42 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = -0.0000 0.0000 -7.3546 D Electric field for dipole correction = 0.000000 -0.000000 0.002033 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.1497 -117981.0319 -117981.1073 0.0533 -5.1101 Dipole moment in unit cell = -0.0000 0.0000 -12.4077 D Electric field for dipole correction = 0.000000 -0.000000 0.003430 Ry/Bohr/e siesta: 2 -117983.4311 -117980.8676 -117980.9471 1.5300 -3.9602 Dipole moment in unit cell = -0.0000 0.0000 -7.5677 D Electric field for dipole correction = 0.000000 -0.000000 0.002092 Ry/Bohr/e siesta: 3 -117981.1450 -117981.0339 -117981.0811 0.0256 -5.0911 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: 4 -117981.1457 -117981.0356 -117981.1094 0.0248 -5.0844 Dipole moment in unit cell = -0.0000 0.0000 -7.5810 D Electric field for dipole correction = 0.000000 -0.000000 0.002095 Ry/Bohr/e siesta: 5 -117981.1438 -117981.0392 -117981.1120 0.0237 -5.0896 Dipole moment in unit cell = -0.0000 0.0000 -7.4844 D Electric field for dipole correction = 0.000000 -0.000000 0.002069 Ry/Bohr/e siesta: 6 -117981.1415 -117981.0516 -117981.1251 0.0207 -5.0988 Dipole moment in unit cell = -0.0000 0.0000 -7.5791 D Electric field for dipole correction = 0.000000 -0.000000 0.002095 Ry/Bohr/e siesta: 7 -117981.1415 -117981.0704 -117981.1461 0.0157 -5.0871 Dipole moment in unit cell = -0.0000 0.0000 -7.5538 D Electric field for dipole correction = 0.000000 -0.000000 0.002088 Ry/Bohr/e siesta: 8 -117981.1422 -117981.1015 -117981.1751 0.0110 -5.0867 Dipole moment in unit cell = -0.0000 0.0000 -7.5597 D Electric field for dipole correction = 0.000000 -0.000000 0.002090 Ry/Bohr/e siesta: 9 -117981.1418 -117981.1162 -117981.1902 0.0056 -5.0852 Dipole moment in unit cell = -0.0000 0.0000 -7.5033 D Electric field for dipole correction = 0.000000 -0.000000 0.002074 Ry/Bohr/e siesta: 10 -117981.1404 -117981.1218 -117981.1961 0.0067 -5.0914 Dipole moment in unit cell = -0.0000 0.0000 -7.4886 D Electric field for dipole correction = 0.000000 -0.000000 0.002070 Ry/Bohr/e siesta: 11 -117981.1399 -117981.1283 -117981.2037 0.0026 -5.0960 Dipole moment in unit cell = -0.0000 0.0000 -7.4956 D Electric field for dipole correction = 0.000000 -0.000000 0.002072 Ry/Bohr/e siesta: 12 -117981.1399 -117981.1292 -117981.2043 0.0045 -5.0956 Dipole moment in unit cell = -0.0000 0.0000 -7.4969 D Electric field for dipole correction = 0.000000 -0.000000 0.002072 Ry/Bohr/e siesta: 13 -117981.1394 -117981.1319 -117981.2069 0.0028 -5.0959 Dipole moment in unit cell = -0.0000 0.0000 -7.5061 D Electric field for dipole correction = 0.000000 -0.000000 0.002075 Ry/Bohr/e siesta: 14 -117981.1393 -117981.1324 -117981.2077 0.0027 -5.0950 Dipole moment in unit cell = -0.0000 0.0000 -7.5156 D Electric field for dipole correction = 0.000000 -0.000000 0.002077 Ry/Bohr/e siesta: 15 -117981.1392 -117981.1346 -117981.2098 0.0021 -5.0942 Dipole moment in unit cell = -0.0000 0.0000 -7.5173 D Electric field for dipole correction = 0.000000 -0.000000 0.002078 Ry/Bohr/e siesta: 16 -117981.1392 -117981.1352 -117981.2103 0.0020 -5.0942 Dipole moment in unit cell = -0.0000 0.0000 -7.5122 D Electric field for dipole correction = 0.000000 -0.000000 0.002076 Ry/Bohr/e siesta: 17 -117981.1391 -117981.1360 -117981.2111 0.0011 -5.0950 Dipole moment in unit cell = -0.0000 0.0000 -7.5102 D Electric field for dipole correction = 0.000000 -0.000000 0.002076 Ry/Bohr/e siesta: 18 -117981.1391 -117981.1362 -117981.2115 0.0012 -5.0953 Dipole moment in unit cell = -0.0000 0.0000 -7.5085 D Electric field for dipole correction = 0.000000 -0.000000 0.002075 Ry/Bohr/e siesta: 19 -117981.1391 -117981.1371 -117981.2124 0.0006 -5.0959 Dipole moment in unit cell = -0.0000 0.0000 -7.5045 D Electric field for dipole correction = 0.000000 -0.000000 0.002074 Ry/Bohr/e siesta: 20 -117981.1392 -117981.1372 -117981.2125 0.0005 -5.0964 Dipole moment in unit cell = -0.0000 0.0000 -7.5043 D Electric field for dipole correction = 0.000000 -0.000000 0.002074 Ry/Bohr/e siesta: E_KS(eV) = -117981.1372 siesta: Atomic forces (eV/Ang): 1 0.219123 -0.345773 -0.187974 2 0.030236 0.188841 -0.033735 3 -0.198141 0.161972 -0.035041 4 0.234359 -0.102916 -0.090442 5 0.198595 0.142645 -0.032400 6 0.175695 0.062305 0.088307 7 -0.002687 -0.035812 -0.053840 8 0.024550 0.040506 -0.027512 9 0.214896 0.043203 0.007595 10 -0.056183 0.139091 -0.054561 11 -0.029660 -0.135923 0.084142 12 0.085228 0.023132 -0.201462 13 -0.059083 0.073754 0.000810 14 0.016770 0.009981 -0.020633 15 0.068875 0.077286 -0.015013 16 -0.029134 0.025292 -0.002864 17 -0.024062 0.430411 0.060972 18 0.006289 0.003181 -0.042135 19 0.037212 0.030255 0.100727 20 -0.260554 0.053443 0.030419 21 -0.027508 0.005563 0.099195 22 -0.047609 0.051637 0.151435 23 0.028077 -0.071451 -0.080831 24 0.076408 -0.020461 -0.097787 25 0.035064 -0.025548 0.020790 26 -0.012569 0.029716 0.051128 27 0.043266 0.034429 0.034078 28 0.022600 -0.005924 0.024371 29 -0.060414 -0.018388 0.021600 30 0.011052 0.021103 0.102667 31 0.006704 0.003982 0.056010 32 -0.022136 0.048266 0.004888 33 -0.000200 -0.021647 0.062456 34 0.044524 -0.017705 -0.057343 35 0.009590 -0.032533 0.021703 36 0.067422 -0.021854 0.077506 37 0.004235 -0.004398 0.073229 38 -0.014692 0.005207 0.015073 39 -0.029017 -0.009275 0.039778 40 -0.026202 0.029664 0.044130 41 0.027678 -0.052542 -0.065900 42 0.019896 0.020616 0.030751 43 -0.016592 -0.023839 0.026583 44 0.043613 0.018708 0.003006 45 -0.003295 -0.033756 -0.047946 46 0.114941 0.002459 0.025123 47 0.022948 -0.041847 0.026235 48 -0.036450 -0.001596 0.074174 49 -0.005699 0.007547 0.471109 50 -0.002387 -0.060820 0.252967 51 0.005720 0.004836 0.078826 52 0.058387 -0.057767 0.316017 53 0.007509 0.021322 0.113417 54 -0.057323 -0.066757 0.329530 55 -0.035148 0.078627 0.554322 56 0.001522 -0.026608 0.168131 57 0.026305 0.072258 0.467675 58 -0.058069 -0.023443 0.034137 59 0.001477 0.031425 0.158204 60 0.019805 0.008686 0.001133 61 -0.010276 0.034528 0.122346 62 -0.014943 -0.037734 -0.058418 63 0.070509 0.013759 0.060569 64 0.012801 -0.012830 -0.034114 65 -0.052017 0.010577 0.068417 66 -0.012352 -0.012791 0.022185 67 -0.007636 -0.047406 -0.105976 68 -0.000565 0.059807 -0.136121 69 -0.018639 -0.097336 -0.103535 70 -0.013230 0.061921 -0.073358 71 0.027088 -0.096563 -0.115684 72 0.019639 0.070395 -0.075295 73 0.001072 -0.000385 -0.053872 74 -0.002405 0.012130 -0.004932 75 -0.005394 0.001803 -0.034510 76 0.000797 0.013091 0.005036 77 0.008851 0.001286 -0.039105 78 0.003529 0.013484 -0.001491 79 0.001441 0.008871 0.022583 80 0.000151 -0.015541 0.017369 81 0.002652 0.017298 -0.000096 82 0.004974 -0.014993 0.016490 83 -0.001299 0.016599 0.006852 84 -0.002680 -0.017839 0.024581 85 -0.004465 0.031602 0.100067 86 -0.001146 0.040912 0.074940 87 -0.002293 0.034350 0.093049 88 -0.003135 0.042012 0.076847 89 0.004686 0.029704 0.106972 90 0.001362 0.039723 0.080500 91 -0.005190 -0.026115 -0.103699 92 -0.001403 -0.010295 -0.109126 93 0.000787 -0.028905 -0.106849 94 0.001347 -0.007266 -0.105997 95 0.003420 -0.027906 -0.112455 96 -0.000592 -0.005296 -0.105940 97 0.000251 0.023812 0.155096 98 0.000908 0.019646 0.160545 99 0.001051 0.023684 0.153045 100 0.000741 0.020399 0.160386 101 -0.000828 0.022536 0.152902 102 -0.000279 0.019968 0.160766 103 0.002087 -0.014993 0.015535 104 0.002041 -0.021287 0.015384 105 -0.002295 -0.014900 0.015683 106 -0.001273 -0.019604 0.014074 107 0.000619 -0.013712 0.017073 108 0.000360 -0.018870 0.017465 109 0.001105 -0.170065 -0.168289 110 0.000595 -0.169416 -0.172463 111 -0.001158 -0.169153 -0.168542 112 -0.000526 -0.168695 -0.172109 113 -0.000963 -0.168234 -0.168447 114 -0.000958 -0.170069 -0.172315 115 -0.001366 0.067348 -0.202654 116 -0.001693 0.071950 -0.203674 117 0.000533 0.067059 -0.201504 118 -0.000095 0.070073 -0.204650 119 0.000539 0.065116 -0.204555 120 -0.000035 0.071198 -0.203349 121 -0.000473 0.067654 -0.342183 122 -0.000349 0.066096 -0.338841 123 -0.000003 0.068656 -0.336983 124 0.000270 0.066988 -0.335715 125 0.000314 0.067075 -0.350083 126 0.000250 0.064737 -0.350171 127 -0.000073 -0.029898 -0.205390 128 -0.000001 -0.030608 -0.207606 129 0.000033 -0.030733 -0.210324 130 -0.000035 -0.031080 -0.209799 131 0.000047 -0.028758 -0.197080 132 -0.000033 -0.028997 -0.195998 133 -0.354058 -0.059511 -0.061130 ---------------------------------------- Tot 0.546458 0.422837 -1.870742 ---------------------------------------- Max 0.554322 Res 0.105230 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.430411 constrained Stress-tensor-Voigt (kbar): -19.66 -19.04 -9.79 -0.13 -0.40 -0.10 (Free)E + p*V (eV/cell) -117927.7287 Target enthalpy (eV/cell) -117981.2125 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 1.816 -0.020 1.734 1.742 1.738 -0.096 -0.083 -0.102 0.007 0.004 0.004 0.006 0.008 2 6.748 1.847 -0.027 1.664 1.903 1.620 -0.078 -0.138 -0.072 0.007 0.006 0.004 0.006 0.006 3 6.739 1.847 -0.026 1.644 1.893 1.641 -0.075 -0.137 -0.076 0.006 0.006 0.003 0.006 0.006 4 6.748 1.864 -0.033 1.636 1.864 1.667 -0.077 -0.132 -0.074 0.006 0.007 0.006 0.007 0.006 5 6.740 1.847 -0.026 1.642 1.897 1.641 -0.074 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 6 6.751 1.863 -0.033 1.632 1.866 1.671 -0.076 -0.131 -0.073 0.006 0.007 0.006 0.007 0.006 7 6.753 1.848 -0.028 1.628 1.910 1.658 -0.075 -0.141 -0.075 0.007 0.006 0.004 0.006 0.006 8 6.735 1.847 -0.025 1.628 1.889 1.650 -0.075 -0.134 -0.075 0.007 0.006 0.004 0.006 0.007 9 6.749 1.812 -0.017 1.731 1.742 1.727 -0.094 -0.083 -0.098 0.006 0.004 0.003 0.006 0.007 10 6.747 1.847 -0.027 1.664 1.899 1.622 -0.078 -0.138 -0.072 0.007 0.006 0.004 0.006 0.006 11 6.752 1.862 -0.033 1.658 1.879 1.636 -0.070 -0.133 -0.079 0.006 0.006 0.005 0.007 0.007 12 6.766 1.815 -0.021 1.745 1.744 1.740 -0.106 -0.086 -0.094 0.008 0.007 0.004 0.004 0.006 25 6.793 1.858 -0.040 1.760 1.737 1.749 -0.102 -0.104 -0.098 0.006 0.007 0.006 0.007 0.006 26 6.796 1.859 -0.040 1.749 1.756 1.746 -0.100 -0.108 -0.100 0.006 0.007 0.006 0.008 0.007 27 6.797 1.858 -0.040 1.759 1.743 1.748 -0.102 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.797 1.859 -0.041 1.751 1.755 1.747 -0.100 -0.108 -0.100 0.006 0.008 0.006 0.008 0.007 29 6.833 1.859 -0.047 1.785 1.749 1.771 -0.111 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.794 1.858 -0.040 1.753 1.741 1.754 -0.099 -0.105 -0.101 0.006 0.007 0.006 0.008 0.006 31 6.794 1.859 -0.040 1.749 1.757 1.741 -0.099 -0.108 -0.097 0.006 0.008 0.006 0.007 0.006 32 6.827 1.859 -0.046 1.777 1.742 1.777 -0.108 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.794 1.859 -0.040 1.750 1.756 1.741 -0.099 -0.108 -0.097 0.006 0.008 0.006 0.007 0.006 34 6.828 1.860 -0.046 1.778 1.743 1.774 -0.108 -0.101 -0.109 0.007 0.008 0.006 0.008 0.007 35 6.798 1.860 -0.041 1.752 1.751 1.750 -0.100 -0.108 -0.098 0.007 0.008 0.005 0.008 0.006 36 6.790 1.859 -0.040 1.740 1.756 1.744 -0.097 -0.107 -0.097 0.006 0.008 0.006 0.007 0.006 49 6.817 1.855 -0.041 1.764 1.753 1.764 -0.103 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 50 6.819 1.855 -0.042 1.769 1.752 1.763 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.829 1.854 -0.042 1.772 1.761 1.768 -0.106 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.818 1.855 -0.042 1.768 1.753 1.762 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.829 1.854 -0.042 1.771 1.760 1.768 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.818 1.855 -0.042 1.768 1.753 1.762 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.812 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 56 6.826 1.856 -0.043 1.767 1.761 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.813 1.855 -0.041 1.758 1.757 1.761 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.827 1.856 -0.043 1.768 1.761 1.768 -0.106 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.825 1.856 -0.043 1.766 1.762 1.765 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.831 1.855 -0.043 1.769 1.763 1.771 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.831 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 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.167 0.371 0.219 1.970 1.979 1.970 1.981 1.962 0.008 0.007 0.009 0.006 0.008 0.231 0.231 0.213 14 11.134 0.306 0.261 1.955 1.973 1.964 1.972 1.949 0.010 0.009 0.011 0.010 0.011 0.231 0.237 0.235 15 11.160 0.364 0.218 1.970 1.979 1.970 1.981 1.962 0.009 0.007 0.009 0.006 0.009 0.230 0.230 0.216 16 11.137 0.304 0.263 1.956 1.973 1.963 1.972 1.950 0.010 0.009 0.011 0.010 0.011 0.232 0.238 0.236 17 11.151 0.309 0.290 1.979 1.967 1.969 1.982 1.967 0.007 0.008 0.009 0.006 0.004 0.223 0.231 0.200 18 11.149 0.333 0.238 1.956 1.981 1.968 1.976 1.969 0.008 0.007 0.010 0.008 0.009 0.207 0.234 0.245 19 11.143 0.322 0.250 1.949 1.974 1.965 1.976 1.961 0.010 0.009 0.011 0.008 0.010 0.234 0.235 0.230 20 11.150 0.292 0.303 1.970 1.977 1.969 1.970 1.976 0.004 0.007 0.009 0.007 0.006 0.212 0.230 0.218 21 11.145 0.324 0.249 1.950 1.974 1.965 1.975 1.961 0.010 0.009 0.011 0.008 0.010 0.234 0.235 0.230 22 11.155 0.298 0.300 1.973 1.977 1.968 1.970 1.976 0.004 0.007 0.009 0.008 0.006 0.208 0.229 0.222 23 11.138 0.328 0.245 1.957 1.975 1.961 1.974 1.954 0.011 0.009 0.011 0.009 0.011 0.230 0.232 0.231 24 11.161 0.328 0.251 1.964 1.974 1.969 1.977 1.949 0.009 0.008 0.010 0.007 0.009 0.234 0.235 0.236 37 11.199 0.385 0.211 1.977 1.979 1.974 1.978 1.973 0.006 0.005 0.007 0.006 0.006 0.232 0.226 0.235 38 11.179 0.361 0.222 1.973 1.979 1.972 1.979 1.974 0.006 0.005 0.008 0.005 0.006 0.233 0.224 0.231 39 11.166 0.335 0.235 1.976 1.979 1.973 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.228 0.227 0.231 40 11.190 0.374 0.216 1.974 1.979 1.972 1.979 1.974 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.231 41 11.166 0.331 0.237 1.976 1.979 1.973 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.228 0.232 42 11.190 0.373 0.217 1.973 1.979 1.972 1.979 1.974 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.231 43 11.196 0.385 0.211 1.974 1.979 1.974 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.230 0.223 0.236 44 11.184 0.341 0.238 1.976 1.978 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.234 0.231 0.233 45 11.180 0.344 0.234 1.974 1.979 1.973 1.978 1.976 0.006 0.005 0.007 0.005 0.006 0.228 0.229 0.237 46 11.166 0.328 0.240 1.976 1.979 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.005 0.232 0.228 0.230 47 11.193 0.381 0.213 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.230 0.223 0.235 48 11.183 0.339 0.239 1.975 1.979 1.972 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.231 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 11.172 0.325 0.242 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.232 0.233 63 11.169 0.327 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 64 11.164 0.319 0.244 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.228 0.232 65 11.169 0.327 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 66 11.161 0.318 0.244 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.227 0.232 67 11.168 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.227 0.229 68 11.176 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.230 0.231 69 11.176 0.344 0.230 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.229 70 11.172 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 71 11.176 0.344 0.230 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.229 72 11.172 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.048 0.500 0.035 0.204 0.235 0.210 0.114 0.072 0.111 0.141 0.107 0.070 0.107 0.141 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1368 MB siesta: ============================== Begin CG move = 42 ============================== outcoor: Atomic coordinates (fractional): 0.46292792 0.43063722 0.38120880 1 1 O 0.48294767 0.91035535 0.37658645 1 2 O 0.98939510 0.16893709 0.37599610 1 3 O 0.97815587 0.67360464 0.37902764 1 4 O 0.64502326 0.16897346 0.37607597 1 5 O 0.65176081 0.67288922 0.37930143 1 6 O 0.81683214 0.42137581 0.37824960 1 7 O 0.81692190 0.92308425 0.37495226 1 8 O 0.16593877 0.42969810 0.37955699 1 9 O 0.15231444 0.91122127 0.37663189 1 10 O 0.31787622 0.15899380 0.37867891 1 11 O 0.31415687 0.65031007 0.38112424 1 12 O 0.65118490 0.33726373 0.36836487 2 13 Zn 0.65283277 0.83658384 0.36626108 2 14 Zn 0.98329450 0.33744315 0.36815596 2 15 Zn 0.98214292 0.83753448 0.36617293 2 16 Zn 0.31773912 0.30904796 0.36165692 2 17 Zn 0.31750093 0.82826709 0.36785300 2 18 Zn 0.48383239 0.07734101 0.36681346 2 19 Zn 0.50514543 0.59696493 0.36138369 2 20 Zn 0.15135913 0.07777306 0.36671493 2 21 Zn 0.12836007 0.60457739 0.36003219 2 22 Zn 0.81740787 0.09059630 0.36610745 2 23 Zn 0.81580122 0.58788409 0.36796747 2 24 Zn 0.64841394 0.33222867 0.32475652 1 25 O 0.65060186 0.82786415 0.32274900 1 26 O 0.98552778 0.33246029 0.32454707 1 27 O 0.98442781 0.82805996 0.32281887 1 28 O 0.31791539 0.32995221 0.32157171 1 29 O 0.31736091 0.82561579 0.32424520 1 30 O 0.48331215 0.08048995 0.32265752 1 31 O 0.48228241 0.58070769 0.32138871 1 32 O 0.15176217 0.08076668 0.32260657 1 33 O 0.14836695 0.58232606 0.32022117 1 34 O 0.81761345 0.08223814 0.32243024 1 35 O 0.81403311 0.58006900 0.32349747 1 36 O 0.81726300 0.41223620 0.30982338 2 37 Zn 0.81760478 0.91342551 0.30957262 2 38 Zn 0.14927940 0.41201837 0.30884260 2 39 Zn 0.15170657 0.91229444 0.30963676 2 40 Zn 0.48594527 0.41223914 0.30890995 2 41 Zn 0.48346579 0.91236511 0.30968402 2 42 Zn 0.65033797 0.16472231 0.30923960 2 43 Zn 0.65221347 0.66323521 0.30766819 2 44 Zn 0.31769750 0.16109624 0.30773243 2 45 Zn 0.31703168 0.66558352 0.30724737 2 46 Zn 0.98478066 0.16538851 0.30926572 2 47 Zn 0.97452480 0.66372274 0.30753107 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 0.31243389 0.50197467 0.39191553 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 New_DM. Step: 43 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = -0.0000 0.0000 -7.5099 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 -117981.1492 -117981.1836 -117981.2589 0.0224 -5.0909 Dipole moment in unit cell = -0.0000 0.0000 -6.8663 D Electric field for dipole correction = 0.000000 -0.000000 0.001898 Ry/Bohr/e siesta: 2 -117981.4825 -117981.1390 -117981.2143 1.0225 -5.0693 Dipole moment in unit cell = -0.0000 0.0000 -7.4865 D Electric field for dipole correction = 0.000000 -0.000000 0.002069 Ry/Bohr/e siesta: 3 -117981.1485 -117981.1823 -117981.2415 0.0217 -5.0935 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: 4 -117981.1485 -117981.1811 -117981.2565 0.0210 -5.0946 Dipole moment in unit cell = -0.0000 0.0000 -7.5084 D Electric field for dipole correction = 0.000000 -0.000000 0.002075 Ry/Bohr/e siesta: 5 -117981.1482 -117981.1750 -117981.2506 0.0176 -5.0919 Dipole moment in unit cell = -0.0000 0.0000 -7.5186 D Electric field for dipole correction = 0.000000 -0.000000 0.002078 Ry/Bohr/e siesta: 6 -117981.1481 -117981.1715 -117981.2466 0.0155 -5.0913 Dipole moment in unit cell = -0.0000 0.0000 -7.4748 D Electric field for dipole correction = 0.000000 -0.000000 0.002066 Ry/Bohr/e siesta: 7 -117981.1479 -117981.1558 -117981.2309 0.0086 -5.0977 Dipole moment in unit cell = -0.0000 0.0000 -7.4821 D Electric field for dipole correction = 0.000000 -0.000000 0.002068 Ry/Bohr/e siesta: 8 -117981.1480 -117981.1520 -117981.2281 0.0039 -5.0972 Dipole moment in unit cell = -0.0000 0.0000 -7.5005 D Electric field for dipole correction = 0.000000 -0.000000 0.002073 Ry/Bohr/e siesta: 9 -117981.1483 -117981.1497 -117981.2254 0.0044 -5.0950 Dipole moment in unit cell = -0.0000 0.0000 -7.4961 D Electric field for dipole correction = 0.000000 -0.000000 0.002072 Ry/Bohr/e siesta: 10 -117981.1480 -117981.1483 -117981.2233 0.0026 -5.0948 Dipole moment in unit cell = -0.0000 0.0000 -7.4989 D Electric field for dipole correction = 0.000000 -0.000000 0.002073 Ry/Bohr/e siesta: 11 -117981.1479 -117981.1481 -117981.2235 0.0029 -5.0943 Dipole moment in unit cell = -0.0000 0.0000 -7.4973 D Electric field for dipole correction = 0.000000 -0.000000 0.002072 Ry/Bohr/e siesta: 12 -117981.1480 -117981.1477 -117981.2230 0.0012 -5.0941 Dipole moment in unit cell = -0.0000 0.0000 -7.4950 D Electric field for dipole correction = 0.000000 -0.000000 0.002072 Ry/Bohr/e siesta: 13 -117981.1479 -117981.1477 -117981.2230 0.0013 -5.0943 Dipole moment in unit cell = -0.0000 0.0000 -7.4927 D Electric field for dipole correction = 0.000000 -0.000000 0.002071 Ry/Bohr/e siesta: 14 -117981.1479 -117981.1477 -117981.2230 0.0008 -5.0943 Dipole moment in unit cell = -0.0000 0.0000 -7.4920 D Electric field for dipole correction = 0.000000 -0.000000 0.002071 Ry/Bohr/e siesta: 15 -117981.1479 -117981.1476 -117981.2230 0.0005 -5.0942 Dipole moment in unit cell = -0.0000 0.0000 -7.4894 D Electric field for dipole correction = 0.000000 -0.000000 0.002070 Ry/Bohr/e siesta: E_KS(eV) = -117981.1477 siesta: Atomic forces (eV/Ang): 1 0.085471 -0.253282 -0.145017 2 0.030301 0.194736 -0.027176 3 -0.143765 0.118725 -0.043035 4 0.182138 -0.063160 -0.069720 5 0.171604 0.105762 -0.043471 6 0.124138 0.035355 0.045864 7 0.001508 -0.042293 -0.030239 8 0.039752 0.019917 -0.028644 9 0.056695 -0.051714 -0.029410 10 -0.077905 0.092466 -0.040442 11 -0.042597 -0.140423 0.034553 12 0.060496 0.009315 -0.169769 13 -0.070313 0.061129 -0.000626 14 0.027778 0.006606 -0.028627 15 0.085882 0.070739 -0.016922 16 -0.041125 0.008888 0.007417 17 -0.013497 0.255836 0.076879 18 0.012943 -0.021986 -0.036068 19 0.075413 0.060695 0.109625 20 -0.059814 0.020366 0.051943 21 -0.042815 0.079452 0.096896 22 0.015188 0.040855 0.059917 23 0.004301 -0.052685 -0.067909 24 0.055618 -0.031074 -0.046457 25 0.038534 -0.027786 0.012808 26 -0.010782 0.027514 0.045471 27 0.050760 0.023191 0.027424 28 0.013061 0.010319 0.028536 29 -0.060587 -0.013947 -0.033377 30 0.012785 0.039698 0.080242 31 0.011964 -0.001038 0.052622 32 -0.006432 0.026541 -0.053168 33 -0.001567 -0.022023 0.055746 34 0.062928 0.000366 -0.017536 35 0.000460 -0.025450 0.006032 36 0.060287 -0.028043 0.081767 37 -0.011980 0.000988 0.055464 38 -0.013322 0.005962 0.025560 39 -0.038783 0.014144 0.031327 40 -0.008916 0.024468 0.029074 41 0.038108 -0.040805 -0.074954 42 0.007089 0.007901 0.021934 43 -0.009671 -0.020937 0.028090 44 0.028529 0.022334 -0.004224 45 0.000788 -0.034069 -0.040600 46 0.035840 -0.009721 0.067065 47 0.020672 -0.038566 0.031416 48 -0.017597 -0.020927 0.079257 49 -0.006357 0.004550 0.472369 50 -0.001422 -0.059076 0.246388 51 0.010175 0.001224 0.084367 52 0.059217 -0.058641 0.323247 53 0.003438 0.025971 0.129771 54 -0.058780 -0.068388 0.332953 55 -0.033484 0.078491 0.555468 56 -0.004822 -0.029817 0.180285 57 0.025390 0.072271 0.467980 58 -0.055816 -0.020642 0.016399 59 0.000888 0.036975 0.157102 60 0.023855 0.006409 -0.012313 61 -0.011082 0.034514 0.118665 62 -0.014939 -0.039296 -0.057556 63 0.071083 0.011755 0.059524 64 0.017391 -0.013148 -0.042099 65 -0.051793 0.007423 0.066888 66 -0.016309 -0.015078 0.022485 67 -0.009751 -0.046846 -0.111145 68 -0.001426 0.065024 -0.137810 69 -0.019549 -0.094480 -0.104913 70 -0.011000 0.062058 -0.075823 71 0.030139 -0.095725 -0.115803 72 0.018048 0.069781 -0.075388 73 0.001218 -0.000335 -0.052236 74 -0.002659 0.012217 -0.004462 75 -0.005527 0.002136 -0.033355 76 0.000029 0.013066 0.007209 77 0.008879 0.001842 -0.037866 78 0.004601 0.013729 0.000411 79 0.001808 0.009274 0.024153 80 0.000369 -0.016566 0.018563 81 0.002852 0.016885 0.000553 82 0.004850 -0.014989 0.017217 83 -0.001861 0.016687 0.008141 84 -0.002767 -0.018057 0.025646 85 -0.004417 0.031687 0.099232 86 -0.001489 0.041134 0.074402 87 -0.002348 0.034233 0.092161 88 -0.003125 0.042269 0.075342 89 0.004687 0.029600 0.106261 90 0.001667 0.039788 0.079869 91 -0.005425 -0.026426 -0.104293 92 -0.001531 -0.010209 -0.109472 93 0.000965 -0.028889 -0.107175 94 0.001450 -0.007332 -0.106700 95 0.003475 -0.028100 -0.113492 96 -0.000558 -0.005200 -0.106424 97 0.000245 0.023847 0.155319 98 0.000918 0.019601 0.160960 99 0.001057 0.023664 0.153260 100 0.000793 0.020380 0.160708 101 -0.000829 0.022572 0.153189 102 -0.000369 0.019972 0.161106 103 0.002036 -0.015024 0.015840 104 0.002025 -0.021401 0.015610 105 -0.002316 -0.014878 0.015969 106 -0.001270 -0.019751 0.014380 107 0.000673 -0.013669 0.017398 108 0.000375 -0.018983 0.017706 109 0.001103 -0.169954 -0.168357 110 0.000634 -0.169362 -0.172610 111 -0.001172 -0.169065 -0.168581 112 -0.000556 -0.168635 -0.172276 113 -0.000942 -0.168146 -0.168522 114 -0.000964 -0.170010 -0.172428 115 -0.001398 0.067253 -0.202670 116 -0.001712 0.071997 -0.203693 117 0.000553 0.066988 -0.201557 118 -0.000065 0.070107 -0.204696 119 0.000548 0.065012 -0.204596 120 -0.000044 0.071252 -0.203409 121 -0.000478 0.067655 -0.342017 122 -0.000357 0.066085 -0.338655 123 -0.000009 0.068686 -0.336836 124 0.000258 0.066972 -0.335541 125 0.000301 0.067110 -0.349925 126 0.000242 0.064715 -0.350000 127 -0.000073 -0.029917 -0.205563 128 -0.000002 -0.030630 -0.207777 129 0.000031 -0.030752 -0.210499 130 -0.000034 -0.031104 -0.209968 131 0.000048 -0.028778 -0.197255 132 -0.000033 -0.029021 -0.196170 133 -0.058807 0.003175 -0.035732 ---------------------------------------- Tot 0.648206 0.176059 -1.967619 ---------------------------------------- Max 0.555468 Res 0.097625 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.255836 constrained Stress-tensor-Voigt (kbar): -19.65 -19.09 -9.93 -0.15 -0.41 -0.13 (Free)E + p*V (eV/cell) -117927.5525 Target enthalpy (eV/cell) -117981.2230 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.754 1.816 -0.019 1.732 1.742 1.733 -0.095 -0.084 -0.100 0.007 0.004 0.004 0.006 0.008 2 6.749 1.847 -0.027 1.664 1.903 1.621 -0.078 -0.138 -0.072 0.007 0.006 0.004 0.006 0.006 3 6.737 1.847 -0.026 1.643 1.893 1.640 -0.075 -0.137 -0.077 0.006 0.006 0.003 0.006 0.006 4 6.748 1.864 -0.033 1.637 1.863 1.667 -0.077 -0.131 -0.073 0.006 0.007 0.006 0.007 0.006 5 6.738 1.847 -0.026 1.641 1.896 1.640 -0.074 -0.137 -0.077 0.006 0.006 0.003 0.006 0.006 6 6.750 1.863 -0.032 1.632 1.867 1.670 -0.076 -0.132 -0.073 0.006 0.007 0.006 0.007 0.006 7 6.753 1.848 -0.028 1.628 1.910 1.658 -0.075 -0.141 -0.075 0.007 0.006 0.004 0.006 0.006 8 6.735 1.847 -0.025 1.628 1.889 1.650 -0.075 -0.134 -0.075 0.007 0.006 0.004 0.006 0.007 9 6.753 1.813 -0.018 1.733 1.741 1.733 -0.094 -0.083 -0.099 0.006 0.004 0.003 0.006 0.008 10 6.748 1.847 -0.027 1.664 1.900 1.623 -0.078 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.749 1.862 -0.032 1.658 1.879 1.634 -0.070 -0.133 -0.079 0.006 0.006 0.005 0.007 0.007 12 6.766 1.815 -0.021 1.745 1.744 1.740 -0.106 -0.086 -0.094 0.008 0.007 0.004 0.004 0.006 25 6.793 1.858 -0.040 1.760 1.737 1.749 -0.102 -0.104 -0.098 0.006 0.007 0.006 0.007 0.006 26 6.797 1.859 -0.040 1.749 1.756 1.747 -0.100 -0.108 -0.100 0.006 0.007 0.006 0.008 0.007 27 6.797 1.858 -0.040 1.760 1.743 1.748 -0.102 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.798 1.859 -0.041 1.751 1.756 1.748 -0.101 -0.108 -0.100 0.006 0.008 0.006 0.008 0.007 29 6.833 1.859 -0.047 1.786 1.748 1.771 -0.111 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.794 1.858 -0.039 1.754 1.740 1.754 -0.099 -0.105 -0.101 0.006 0.007 0.006 0.008 0.006 31 6.795 1.859 -0.040 1.750 1.757 1.742 -0.099 -0.108 -0.097 0.006 0.008 0.006 0.007 0.006 32 6.827 1.859 -0.046 1.777 1.742 1.777 -0.108 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.795 1.859 -0.040 1.750 1.756 1.742 -0.100 -0.108 -0.097 0.006 0.008 0.005 0.007 0.006 34 6.826 1.860 -0.046 1.778 1.743 1.774 -0.108 -0.101 -0.109 0.007 0.008 0.006 0.008 0.007 35 6.798 1.860 -0.041 1.752 1.750 1.750 -0.100 -0.108 -0.099 0.007 0.008 0.005 0.008 0.006 36 6.792 1.859 -0.040 1.741 1.756 1.745 -0.098 -0.107 -0.098 0.006 0.008 0.006 0.007 0.006 49 6.817 1.855 -0.041 1.764 1.753 1.764 -0.103 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 50 6.819 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 6.829 1.854 -0.042 1.771 1.761 1.768 -0.106 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.818 1.855 -0.042 1.768 1.753 1.762 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.828 1.854 -0.042 1.770 1.760 1.768 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.818 1.855 -0.042 1.768 1.753 1.762 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.812 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 56 6.826 1.856 -0.043 1.767 1.760 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.813 1.855 -0.041 1.758 1.757 1.761 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.827 1.856 -0.043 1.768 1.761 1.768 -0.106 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.825 1.856 -0.043 1.767 1.762 1.766 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.832 1.855 -0.043 1.769 1.763 1.772 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -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 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.167 0.371 0.219 1.970 1.979 1.970 1.981 1.962 0.008 0.007 0.009 0.006 0.008 0.231 0.231 0.213 14 11.133 0.306 0.261 1.955 1.973 1.964 1.972 1.949 0.010 0.009 0.011 0.010 0.011 0.232 0.237 0.235 15 11.160 0.364 0.219 1.970 1.979 1.970 1.981 1.962 0.009 0.007 0.009 0.006 0.009 0.230 0.230 0.215 16 11.137 0.305 0.262 1.956 1.973 1.964 1.972 1.950 0.010 0.009 0.011 0.010 0.010 0.232 0.238 0.236 17 11.149 0.306 0.291 1.979 1.967 1.969 1.982 1.967 0.007 0.008 0.009 0.006 0.004 0.223 0.231 0.200 18 11.149 0.332 0.239 1.956 1.981 1.968 1.976 1.969 0.008 0.007 0.010 0.008 0.009 0.207 0.235 0.245 19 11.144 0.324 0.249 1.949 1.974 1.966 1.975 1.961 0.010 0.009 0.011 0.008 0.010 0.234 0.234 0.230 20 11.149 0.291 0.302 1.970 1.977 1.969 1.970 1.976 0.004 0.007 0.009 0.007 0.006 0.212 0.230 0.218 21 11.145 0.325 0.249 1.950 1.974 1.965 1.975 1.961 0.010 0.009 0.011 0.008 0.010 0.234 0.235 0.230 22 11.155 0.297 0.301 1.973 1.977 1.968 1.970 1.976 0.004 0.007 0.009 0.008 0.006 0.208 0.230 0.222 23 11.138 0.328 0.245 1.956 1.974 1.961 1.974 1.954 0.011 0.009 0.011 0.009 0.011 0.230 0.232 0.231 24 11.161 0.327 0.251 1.964 1.974 1.969 1.977 1.949 0.009 0.008 0.010 0.007 0.009 0.234 0.236 0.236 37 11.198 0.384 0.211 1.977 1.979 1.974 1.978 1.973 0.006 0.005 0.007 0.006 0.006 0.232 0.226 0.235 38 11.179 0.361 0.223 1.973 1.979 1.972 1.979 1.974 0.006 0.005 0.008 0.005 0.006 0.233 0.224 0.231 39 11.166 0.335 0.235 1.976 1.979 1.973 1.979 1.974 0.006 0.005 0.006 0.005 0.006 0.228 0.227 0.231 40 11.190 0.375 0.216 1.974 1.979 1.972 1.979 1.974 0.006 0.005 0.008 0.005 0.006 0.234 0.225 0.231 41 11.167 0.332 0.237 1.976 1.979 1.973 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.228 0.232 42 11.190 0.373 0.217 1.973 1.979 1.972 1.979 1.974 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.231 43 11.196 0.385 0.211 1.974 1.979 1.974 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.230 0.223 0.236 44 11.184 0.341 0.237 1.976 1.978 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.234 0.230 0.233 45 11.180 0.344 0.234 1.974 1.979 1.973 1.978 1.976 0.006 0.005 0.007 0.005 0.006 0.228 0.229 0.236 46 11.166 0.328 0.240 1.976 1.979 1.973 1.979 1.975 0.005 0.005 0.007 0.005 0.005 0.232 0.228 0.230 47 11.193 0.380 0.213 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.230 0.223 0.235 48 11.182 0.337 0.240 1.975 1.979 1.972 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.231 0.233 61 11.168 0.329 0.237 1.976 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.228 0.233 62 11.172 0.325 0.242 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.232 0.232 63 11.169 0.327 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 64 11.164 0.319 0.244 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.229 0.232 65 11.169 0.327 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 66 11.160 0.318 0.244 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.227 0.232 67 11.168 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.227 0.229 68 11.176 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.230 0.231 69 11.176 0.344 0.230 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.229 70 11.172 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 71 11.176 0.344 0.230 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.229 72 11.172 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.048 0.502 0.035 0.205 0.234 0.210 0.114 0.072 0.111 0.141 0.106 0.071 0.107 0.141 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 15. Mean atomic displacement = 0.0127 * Maximum dynamic memory allocated = 1371 MB siesta: ============================== Begin CG move = 43 ============================== outcoor: Atomic coordinates (fractional): 0.46385818 0.42879282 0.38072857 1 1 O 0.48321373 0.91151936 0.37670438 1 2 O 0.98853293 0.16948926 0.37593509 1 3 O 0.97966481 0.67318111 0.37892484 1 4 O 0.64633665 0.16949927 0.37603708 1 5 O 0.65253045 0.67314730 0.37953920 1 6 O 0.81694765 0.42070973 0.37837315 1 7 O 0.81734287 0.92319952 0.37493883 1 8 O 0.16660016 0.42875840 0.37942642 1 9 O 0.15152137 0.91128178 0.37671728 1 10 O 0.31750640 0.15698611 0.37877557 1 11 O 0.31495291 0.65017838 0.38076251 1 12 O 0.65062587 0.33754278 0.36840903 2 13 Zn 0.65311074 0.83663013 0.36629241 2 14 Zn 0.98420615 0.33786094 0.36816237 2 15 Zn 0.98165441 0.83747180 0.36620660 2 16 Zn 0.31749663 0.30911459 0.36170980 2 17 Zn 0.31769120 0.82795887 0.36782213 2 18 Zn 0.48476382 0.07755140 0.36718031 2 19 Zn 0.50636815 0.59671371 0.36132330 2 20 Zn 0.15080755 0.07813617 0.36704301 2 21 Zn 0.12892690 0.60476801 0.36007525 2 22 Zn 0.81738650 0.09039050 0.36604307 2 23 Zn 0.81615944 0.58747767 0.36823221 2 24 Zn 0.64884503 0.33196635 0.32480375 1 25 O 0.65050691 0.82803815 0.32287448 1 26 O 0.98593883 0.33260031 0.32458776 1 27 O 0.98446876 0.82821176 0.32287762 1 28 O 0.31742698 0.32980058 0.32141990 1 29 O 0.31747008 0.82617671 0.32434352 1 30 O 0.48347703 0.08038084 0.32280903 1 31 O 0.48239327 0.58081361 0.32113046 1 32 O 0.15173388 0.08055866 0.32274323 1 33 O 0.14890359 0.58243598 0.32021608 1 34 O 0.81754446 0.08217561 0.32242525 1 35 O 0.81431701 0.57985225 0.32375678 1 36 O 0.81708041 0.41233705 0.30990209 2 37 Zn 0.81746523 0.91352470 0.30964467 2 38 Zn 0.14886573 0.41222526 0.30887814 2 39 Zn 0.15164981 0.91248690 0.30965802 2 40 Zn 0.48642820 0.41187872 0.30876587 2 41 Zn 0.48353668 0.91238349 0.30970731 2 42 Zn 0.65020043 0.16455463 0.30929272 2 43 Zn 0.65255200 0.66347914 0.30763053 2 44 Zn 0.31774513 0.16070099 0.30768192 2 45 Zn 0.31687470 0.66560341 0.30741358 2 46 Zn 0.98498203 0.16513080 0.30933610 2 47 Zn 0.97431446 0.66342015 0.30769972 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 0.31343179 0.50187527 0.39165905 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 -7.1921 D Electric field for dipole correction = 0.000000 -0.000000 0.001988 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.1847 -117981.1418 -117981.2171 0.0555 -5.0705 Dipole moment in unit cell = -0.0000 0.0000 -10.0475 D Electric field for dipole correction = 0.000000 -0.000000 0.002777 Ry/Bohr/e siesta: 2 -117983.6194 -117980.9244 -117981.0059 1.3497 -4.2839 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: 3 -117981.1804 -117981.1409 -117981.1734 0.0609 -5.0634 Dipole moment in unit cell = -0.0000 0.0000 -7.4005 D Electric field for dipole correction = 0.000000 -0.000000 0.002046 Ry/Bohr/e siesta: 4 -117981.1819 -117981.1408 -117981.2141 0.0607 -5.0626 Dipole moment in unit cell = -0.0000 0.0000 -7.3620 D Electric field for dipole correction = 0.000000 -0.000000 0.002035 Ry/Bohr/e siesta: 5 -117981.1780 -117981.1425 -117981.2150 0.0564 -5.0716 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 -117981.1750 -117981.1450 -117981.2184 0.0492 -5.0822 Dipole moment in unit cell = -0.0000 0.0000 -7.4244 D Electric field for dipole correction = 0.000000 -0.000000 0.002052 Ry/Bohr/e siesta: 7 -117981.1721 -117981.1490 -117981.2239 0.0313 -5.0827 Dipole moment in unit cell = -0.0000 0.0000 -7.5142 D Electric field for dipole correction = 0.000000 -0.000000 0.002077 Ry/Bohr/e siesta: 8 -117981.1744 -117981.1505 -117981.2259 0.0456 -5.0803 Dipole moment in unit cell = -0.0000 0.0000 -7.4819 D Electric field for dipole correction = 0.000000 -0.000000 0.002068 Ry/Bohr/e siesta: 9 -117981.1719 -117981.1534 -117981.2280 0.0212 -5.0811 Dipole moment in unit cell = -0.0000 0.0000 -7.4497 D Electric field for dipole correction = 0.000000 -0.000000 0.002059 Ry/Bohr/e siesta: 10 -117981.1719 -117981.1547 -117981.2309 0.0175 -5.0881 Dipole moment in unit cell = -0.0000 0.0000 -7.4419 D Electric field for dipole correction = 0.000000 -0.000000 0.002057 Ry/Bohr/e siesta: 11 -117981.1715 -117981.1550 -117981.2311 0.0166 -5.0886 Dipole moment in unit cell = -0.0000 0.0000 -7.4483 D Electric field for dipole correction = 0.000000 -0.000000 0.002059 Ry/Bohr/e siesta: 12 -117981.1706 -117981.1590 -117981.2353 0.0138 -5.0866 Dipole moment in unit cell = -0.0000 0.0000 -7.4502 D Electric field for dipole correction = 0.000000 -0.000000 0.002059 Ry/Bohr/e siesta: 13 -117981.1703 -117981.1592 -117981.2351 0.0067 -5.0866 Dipole moment in unit cell = -0.0000 0.0000 -7.4434 D Electric field for dipole correction = 0.000000 -0.000000 0.002057 Ry/Bohr/e siesta: 14 -117981.1701 -117981.1610 -117981.2371 0.0045 -5.0836 Dipole moment in unit cell = -0.0000 0.0000 -7.4111 D Electric field for dipole correction = 0.000000 -0.000000 0.002048 Ry/Bohr/e siesta: 15 -117981.1700 -117981.1627 -117981.2385 0.0038 -5.0848 Dipole moment in unit cell = -0.0000 0.0000 -7.3907 D Electric field for dipole correction = 0.000000 -0.000000 0.002043 Ry/Bohr/e siesta: 16 -117981.1702 -117981.1644 -117981.2403 0.0065 -5.0851 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 -117981.1702 -117981.1646 -117981.2404 0.0055 -5.0839 Dipole moment in unit cell = -0.0000 0.0000 -7.3965 D Electric field for dipole correction = 0.000000 -0.000000 0.002044 Ry/Bohr/e siesta: 18 -117981.1701 -117981.1647 -117981.2403 0.0032 -5.0838 Dipole moment in unit cell = -0.0000 0.0000 -7.3977 D Electric field for dipole correction = 0.000000 -0.000000 0.002045 Ry/Bohr/e siesta: 19 -117981.1702 -117981.1647 -117981.2404 0.0030 -5.0837 Dipole moment in unit cell = -0.0000 0.0000 -7.3965 D Electric field for dipole correction = 0.000000 -0.000000 0.002044 Ry/Bohr/e siesta: 20 -117981.1700 -117981.1656 -117981.2413 0.0012 -5.0831 Dipole moment in unit cell = -0.0000 0.0000 -7.4025 D Electric field for dipole correction = 0.000000 -0.000000 0.002046 Ry/Bohr/e siesta: 21 -117981.1700 -117981.1661 -117981.2419 0.0011 -5.0821 Dipole moment in unit cell = -0.0000 0.0000 -7.3992 D Electric field for dipole correction = 0.000000 -0.000000 0.002045 Ry/Bohr/e siesta: 22 -117981.1699 -117981.1666 -117981.2423 0.0010 -5.0823 Dipole moment in unit cell = -0.0000 0.0000 -7.3986 D Electric field for dipole correction = 0.000000 -0.000000 0.002045 Ry/Bohr/e siesta: 23 -117981.1699 -117981.1667 -117981.2426 0.0010 -5.0824 Dipole moment in unit cell = -0.0000 0.0000 -7.3996 D Electric field for dipole correction = 0.000000 -0.000000 0.002045 Ry/Bohr/e siesta: 24 -117981.1699 -117981.1676 -117981.2435 0.0006 -5.0826 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: 25 -117981.1699 -117981.1679 -117981.2438 0.0006 -5.0825 Dipole moment in unit cell = -0.0000 0.0000 -7.4020 D Electric field for dipole correction = 0.000000 -0.000000 0.002046 Ry/Bohr/e siesta: 26 -117981.1698 -117981.1683 -117981.2441 0.0004 -5.0826 Dipole moment in unit cell = -0.0000 0.0000 -7.4027 D Electric field for dipole correction = 0.000000 -0.000000 0.002046 Ry/Bohr/e siesta: E_KS(eV) = -117981.1683 siesta: Atomic forces (eV/Ang): 1 -0.129509 -0.007981 -0.034470 2 -0.007552 -0.080267 -0.022175 3 -0.082638 0.073690 -0.017730 4 0.035528 -0.007814 0.012247 5 0.068981 0.049410 -0.006316 6 0.012339 -0.031763 0.023224 7 0.023014 0.008688 -0.048344 8 -0.037756 0.028572 -0.000508 9 0.181453 0.084354 0.051585 10 0.072279 0.022670 -0.052750 11 0.045497 0.249025 -0.039687 12 0.101461 -0.105937 -0.110233 13 0.059634 0.033005 -0.015647 14 -0.053182 0.030867 0.004508 15 -0.082294 0.029806 -0.027206 16 0.019375 -0.026044 -0.005258 17 0.009460 -0.111844 -0.007684 18 -0.010123 0.213130 0.016364 19 0.009584 0.138413 0.050792 20 -0.048496 0.095296 -0.044203 21 -0.092275 -0.056400 0.084236 22 0.057251 -0.021570 -0.082075 23 0.039380 -0.047984 -0.068311 24 0.084976 0.025511 -0.064480 25 -0.016244 -0.003308 -0.000435 26 0.001217 -0.010936 0.025256 27 -0.029765 -0.001991 0.017702 28 -0.000403 -0.025200 0.006654 29 0.027739 -0.026403 0.075897 30 0.000141 -0.016377 0.052502 31 -0.007593 0.016588 0.043659 32 0.059113 -0.012409 0.104598 33 0.008796 0.008673 0.053613 34 -0.009629 -0.001335 0.033980 35 0.016038 -0.014856 -0.002385 36 -0.005147 0.013351 0.030558 37 0.048340 -0.032925 0.042251 38 0.014108 -0.019473 -0.020632 39 0.027061 -0.015177 -0.019323 40 -0.010437 -0.007487 0.027025 41 -0.037228 -0.016845 0.034953 42 0.006594 0.036286 0.016132 43 -0.004691 -0.026039 -0.001401 44 0.049411 -0.007320 0.031629 45 -0.005374 -0.002837 0.018015 46 0.077750 0.055601 -0.079764 47 0.010917 -0.033438 0.005781 48 0.028065 0.032567 -0.006747 49 -0.010842 0.008722 0.500213 50 -0.005950 -0.061987 0.268768 51 0.005684 0.001998 0.082015 52 0.061416 -0.053368 0.334494 53 0.011164 0.018510 0.078494 54 -0.056932 -0.066273 0.346957 55 -0.038225 0.078385 0.564026 56 0.005524 -0.026681 0.177894 57 0.027361 0.069008 0.484097 58 -0.066041 -0.024709 0.082897 59 0.003836 0.027268 0.142463 60 0.025336 0.014099 0.035963 61 -0.009713 0.034712 0.124470 62 -0.003512 -0.038007 -0.058017 63 0.075786 0.012032 0.057522 64 0.001984 -0.003138 -0.030902 65 -0.057727 0.008342 0.065047 66 -0.011640 -0.011040 0.034802 67 -0.021522 -0.041845 -0.102566 68 -0.003126 0.050449 -0.132722 69 -0.014760 -0.093256 -0.097086 70 -0.013313 0.054450 -0.065954 71 0.037725 -0.100343 -0.118656 72 0.021911 0.074507 -0.077728 73 0.000763 -0.000233 -0.054752 74 -0.004431 0.012007 -0.007074 75 -0.005936 0.002259 -0.034016 76 0.002309 0.011665 0.005984 77 0.009650 0.002086 -0.038773 78 0.004246 0.013287 -0.006883 79 0.003309 0.007918 0.024101 80 0.000861 -0.014108 0.015131 81 0.001845 0.016063 -0.002768 82 0.004874 -0.013796 0.014607 83 -0.002491 0.016651 0.007381 84 -0.003509 -0.018405 0.024893 85 -0.004788 0.032491 0.100747 86 -0.000057 0.040204 0.077232 87 -0.002549 0.034179 0.092101 88 -0.004959 0.041846 0.079184 89 0.005280 0.029605 0.107392 90 0.002122 0.039263 0.080053 91 -0.006453 -0.024478 -0.102062 92 -0.001373 -0.011214 -0.108612 93 0.001901 -0.028472 -0.106036 94 0.002145 -0.007389 -0.105435 95 0.003563 -0.027602 -0.113357 96 -0.001384 -0.005914 -0.105828 97 0.000335 0.023853 0.155322 98 0.001284 0.019629 0.160130 99 0.001125 0.023498 0.152856 100 0.000530 0.020518 0.159708 101 -0.000977 0.022560 0.153033 102 -0.000456 0.020056 0.160669 103 0.001896 -0.015067 0.015298 104 0.001870 -0.021201 0.015313 105 -0.002317 -0.014949 0.015810 106 -0.001132 -0.019444 0.014064 107 0.000876 -0.013961 0.016695 108 0.000386 -0.018660 0.017256 109 0.001116 -0.170144 -0.168280 110 0.000485 -0.169244 -0.172327 111 -0.001318 -0.169269 -0.168518 112 -0.000650 -0.168636 -0.171620 113 -0.000840 -0.168294 -0.168334 114 -0.000746 -0.170019 -0.172058 115 -0.001332 0.067453 -0.202408 116 -0.001637 0.071769 -0.203468 117 0.000671 0.067131 -0.201471 118 -0.000041 0.069998 -0.204660 119 0.000352 0.065249 -0.204556 120 -0.000158 0.071073 -0.203189 121 -0.000469 0.067620 -0.342152 122 -0.000297 0.066102 -0.338896 123 -0.000037 0.068613 -0.336992 124 0.000221 0.067005 -0.335803 125 0.000352 0.066997 -0.350116 126 0.000292 0.064768 -0.350252 127 -0.000075 -0.029893 -0.205315 128 0.000005 -0.030582 -0.207546 129 0.000032 -0.030737 -0.210256 130 -0.000046 -0.031057 -0.209737 131 0.000052 -0.028768 -0.197012 132 -0.000026 -0.028980 -0.195931 133 0.004986 -0.105169 -0.082180 ---------------------------------------- Tot 0.498843 0.093111 -1.941823 ---------------------------------------- Max 0.564026 Res 0.096454 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.249025 constrained Stress-tensor-Voigt (kbar): -19.58 -19.02 -9.69 -0.16 -0.46 -0.04 (Free)E + p*V (eV/cell) -117927.9803 Target enthalpy (eV/cell) -117981.2442 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 1.816 -0.019 1.730 1.745 1.729 -0.095 -0.084 -0.099 0.007 0.004 0.004 0.006 0.008 2 6.748 1.847 -0.027 1.662 1.904 1.622 -0.077 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 3 6.739 1.847 -0.026 1.643 1.896 1.640 -0.075 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 4 6.752 1.863 -0.033 1.639 1.867 1.667 -0.078 -0.132 -0.073 0.006 0.007 0.006 0.007 0.006 5 6.741 1.846 -0.026 1.642 1.899 1.640 -0.074 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 6 6.749 1.864 -0.033 1.632 1.866 1.670 -0.076 -0.132 -0.074 0.006 0.007 0.006 0.007 0.006 7 6.752 1.847 -0.027 1.627 1.912 1.657 -0.075 -0.141 -0.075 0.007 0.006 0.004 0.006 0.006 8 6.738 1.847 -0.025 1.631 1.891 1.650 -0.076 -0.135 -0.075 0.007 0.006 0.004 0.006 0.007 9 6.752 1.813 -0.019 1.732 1.743 1.730 -0.094 -0.083 -0.099 0.006 0.004 0.003 0.006 0.008 10 6.746 1.847 -0.026 1.663 1.900 1.622 -0.078 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.748 1.862 -0.032 1.660 1.880 1.630 -0.072 -0.134 -0.077 0.006 0.006 0.005 0.007 0.007 12 6.768 1.816 -0.022 1.743 1.746 1.741 -0.105 -0.086 -0.094 0.008 0.007 0.004 0.004 0.006 25 6.794 1.858 -0.040 1.759 1.738 1.749 -0.102 -0.104 -0.098 0.006 0.007 0.006 0.007 0.006 26 6.797 1.859 -0.041 1.750 1.756 1.747 -0.100 -0.108 -0.100 0.006 0.008 0.006 0.008 0.007 27 6.797 1.858 -0.040 1.759 1.743 1.749 -0.102 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.797 1.859 -0.041 1.751 1.755 1.747 -0.101 -0.108 -0.100 0.006 0.008 0.006 0.008 0.007 29 6.831 1.859 -0.046 1.784 1.747 1.769 -0.110 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.794 1.858 -0.040 1.755 1.739 1.755 -0.100 -0.105 -0.101 0.006 0.007 0.006 0.008 0.006 31 6.793 1.859 -0.040 1.749 1.756 1.740 -0.099 -0.108 -0.097 0.006 0.008 0.006 0.007 0.006 32 6.826 1.859 -0.046 1.777 1.742 1.776 -0.108 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.793 1.859 -0.040 1.749 1.755 1.741 -0.099 -0.108 -0.097 0.006 0.008 0.006 0.007 0.006 34 6.827 1.860 -0.046 1.778 1.744 1.774 -0.108 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 35 6.799 1.860 -0.041 1.752 1.751 1.750 -0.100 -0.108 -0.099 0.007 0.008 0.005 0.008 0.006 36 6.791 1.859 -0.040 1.741 1.755 1.745 -0.098 -0.107 -0.098 0.006 0.008 0.006 0.007 0.006 49 6.816 1.855 -0.041 1.763 1.753 1.764 -0.103 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 50 6.819 1.855 -0.041 1.768 1.752 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.829 1.854 -0.042 1.771 1.761 1.767 -0.106 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.818 1.855 -0.041 1.768 1.752 1.762 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.830 1.854 -0.043 1.771 1.760 1.769 -0.106 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 54 6.818 1.855 -0.042 1.768 1.753 1.762 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.812 1.856 -0.041 1.757 1.758 1.759 -0.101 -0.108 -0.101 0.007 0.008 0.006 0.008 0.007 56 6.826 1.856 -0.043 1.767 1.760 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.812 1.855 -0.041 1.758 1.757 1.760 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.826 1.856 -0.043 1.767 1.761 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.826 1.856 -0.043 1.767 1.762 1.766 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.831 1.855 -0.043 1.768 1.763 1.771 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.163 0.365 0.221 1.970 1.979 1.970 1.981 1.962 0.009 0.007 0.009 0.006 0.009 0.232 0.231 0.213 14 11.136 0.307 0.260 1.955 1.973 1.964 1.972 1.950 0.010 0.009 0.011 0.010 0.011 0.232 0.237 0.235 15 11.158 0.361 0.220 1.970 1.979 1.970 1.980 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.231 0.215 16 11.136 0.303 0.263 1.955 1.973 1.963 1.972 1.950 0.010 0.009 0.011 0.010 0.011 0.232 0.238 0.236 17 11.152 0.309 0.288 1.979 1.968 1.969 1.982 1.968 0.007 0.008 0.008 0.006 0.004 0.223 0.232 0.200 18 11.150 0.336 0.236 1.957 1.981 1.969 1.977 1.969 0.008 0.007 0.010 0.008 0.009 0.206 0.234 0.245 19 11.141 0.322 0.250 1.948 1.974 1.965 1.976 1.959 0.010 0.009 0.011 0.009 0.011 0.234 0.235 0.229 20 11.154 0.296 0.301 1.970 1.977 1.969 1.971 1.976 0.004 0.007 0.009 0.007 0.006 0.211 0.231 0.219 21 11.143 0.324 0.249 1.949 1.974 1.965 1.975 1.960 0.010 0.009 0.011 0.009 0.011 0.234 0.235 0.230 22 11.153 0.293 0.304 1.972 1.977 1.968 1.970 1.976 0.004 0.007 0.009 0.008 0.006 0.208 0.230 0.222 23 11.133 0.323 0.247 1.955 1.974 1.961 1.974 1.954 0.011 0.009 0.011 0.009 0.011 0.230 0.233 0.231 24 11.162 0.329 0.250 1.964 1.974 1.969 1.977 1.950 0.009 0.008 0.010 0.007 0.009 0.234 0.235 0.236 37 11.200 0.386 0.211 1.977 1.979 1.974 1.978 1.973 0.006 0.005 0.007 0.006 0.006 0.232 0.226 0.235 38 11.180 0.361 0.223 1.973 1.979 1.972 1.979 1.974 0.006 0.005 0.008 0.005 0.006 0.233 0.224 0.231 39 11.164 0.333 0.236 1.975 1.979 1.973 1.979 1.974 0.006 0.005 0.006 0.005 0.006 0.228 0.227 0.232 40 11.189 0.374 0.216 1.974 1.979 1.972 1.979 1.974 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.231 41 11.168 0.334 0.236 1.976 1.979 1.973 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.228 0.232 42 11.190 0.373 0.217 1.973 1.979 1.972 1.979 1.974 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.231 43 11.196 0.385 0.211 1.974 1.979 1.974 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.230 0.223 0.236 44 11.186 0.344 0.236 1.976 1.978 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.234 0.231 0.233 45 11.181 0.346 0.233 1.974 1.979 1.972 1.978 1.976 0.006 0.005 0.007 0.005 0.006 0.228 0.229 0.237 46 11.165 0.328 0.240 1.975 1.979 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.232 0.228 0.230 47 11.193 0.382 0.212 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.230 0.223 0.235 48 11.184 0.341 0.238 1.975 1.979 1.972 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.231 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 11.173 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 0.233 63 11.169 0.327 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 64 11.163 0.319 0.244 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.230 0.228 0.232 65 11.169 0.327 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 66 11.161 0.318 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.227 0.232 67 11.167 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.227 0.229 68 11.176 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.230 0.231 69 11.176 0.344 0.230 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.229 70 11.172 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 71 11.177 0.344 0.230 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.229 72 11.172 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.055 0.511 0.034 0.203 0.234 0.210 0.116 0.072 0.113 0.140 0.105 0.071 0.106 0.141 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1374 MB siesta: ============================== Begin CG move = 44 ============================== outcoor: Atomic coordinates (fractional): 0.46379072 0.42892656 0.38076339 1 1 O 0.48319444 0.91143496 0.37669583 1 2 O 0.98859545 0.16944922 0.37593951 1 3 O 0.97955540 0.67321182 0.37893230 1 4 O 0.64624142 0.16946114 0.37603990 1 5 O 0.65247464 0.67312858 0.37952196 1 6 O 0.81693928 0.42075803 0.37836419 1 7 O 0.81731235 0.92319116 0.37493980 1 8 O 0.16655220 0.42882654 0.37943589 1 9 O 0.15157887 0.91127739 0.37671109 1 10 O 0.31753321 0.15713169 0.37876856 1 11 O 0.31489519 0.65018792 0.38078874 1 12 O 0.65066641 0.33752255 0.36840582 2 13 Zn 0.65309059 0.83662677 0.36629014 2 14 Zn 0.98414005 0.33783064 0.36816191 2 15 Zn 0.98168983 0.83747635 0.36620416 2 16 Zn 0.31751421 0.30910976 0.36170597 2 17 Zn 0.31767741 0.82798122 0.36782436 2 18 Zn 0.48469628 0.07753614 0.36715371 2 19 Zn 0.50627950 0.59673192 0.36132768 2 20 Zn 0.15084755 0.07810984 0.36701922 2 21 Zn 0.12888580 0.60475419 0.36007212 2 22 Zn 0.81738805 0.09040542 0.36604773 2 23 Zn 0.81613346 0.58750714 0.36821301 2 24 Zn 0.64881377 0.33198537 0.32480033 1 25 O 0.65051379 0.82802553 0.32286539 1 26 O 0.98590903 0.33259016 0.32458481 1 27 O 0.98446579 0.82820075 0.32287336 1 28 O 0.31746239 0.32981158 0.32143091 1 29 O 0.31746216 0.82613604 0.32433639 1 30 O 0.48346507 0.08038875 0.32279804 1 31 O 0.48238523 0.58080593 0.32114918 1 32 O 0.15173593 0.08057374 0.32273332 1 33 O 0.14886468 0.58242801 0.32021645 1 34 O 0.81754946 0.08218014 0.32242561 1 35 O 0.81429642 0.57986797 0.32373797 1 36 O 0.81709365 0.41232973 0.30989639 2 37 Zn 0.81747535 0.91351751 0.30963944 2 38 Zn 0.14889572 0.41221026 0.30887556 2 39 Zn 0.15165393 0.91247295 0.30965648 2 40 Zn 0.48639318 0.41190486 0.30877632 2 41 Zn 0.48353154 0.91238216 0.30970562 2 42 Zn 0.65021041 0.16456679 0.30928886 2 43 Zn 0.65252745 0.66346145 0.30763326 2 44 Zn 0.31774168 0.16072965 0.30768558 2 45 Zn 0.31688608 0.66560197 0.30740153 2 46 Zn 0.98496743 0.16514948 0.30933100 2 47 Zn 0.97432971 0.66344209 0.30768749 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 0.31335944 0.50188248 0.39167765 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 -7.4224 D Electric field for dipole correction = 0.000000 -0.000000 0.002052 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.1703 -117981.1697 -117981.2455 0.0135 -5.0843 Dipole moment in unit cell = -0.0000 0.0000 -7.2419 D Electric field for dipole correction = 0.000000 -0.000000 0.002002 Ry/Bohr/e siesta: 2 -117981.1830 -117981.1710 -117981.2465 0.1261 -5.0843 Dipole moment in unit cell = -0.0000 0.0000 -7.4137 D Electric field for dipole correction = 0.000000 -0.000000 0.002049 Ry/Bohr/e siesta: 3 -117981.1698 -117981.1698 -117981.2548 0.0127 -5.0845 Dipole moment in unit cell = -0.0000 0.0000 -7.4131 D Electric field for dipole correction = 0.000000 -0.000000 0.002049 Ry/Bohr/e siesta: 4 -117981.1698 -117981.1698 -117981.2457 0.0124 -5.0844 Dipole moment in unit cell = -0.0000 0.0000 -7.4168 D Electric field for dipole correction = 0.000000 -0.000000 0.002050 Ry/Bohr/e siesta: 5 -117981.1700 -117981.1698 -117981.2457 0.0097 -5.0829 Dipole moment in unit cell = -0.0000 0.0000 -7.4027 D Electric field for dipole correction = 0.000000 -0.000000 0.002046 Ry/Bohr/e siesta: 6 -117981.1700 -117981.1700 -117981.2457 0.0055 -5.0833 Dipole moment in unit cell = -0.0000 0.0000 -7.3997 D Electric field for dipole correction = 0.000000 -0.000000 0.002045 Ry/Bohr/e siesta: 7 -117981.1701 -117981.1700 -117981.2459 0.0028 -5.0833 Dipole moment in unit cell = -0.0000 0.0000 -7.4023 D Electric field for dipole correction = 0.000000 -0.000000 0.002046 Ry/Bohr/e siesta: 8 -117981.1701 -117981.1700 -117981.2458 0.0024 -5.0831 Dipole moment in unit cell = -0.0000 0.0000 -7.4024 D Electric field for dipole correction = 0.000000 -0.000000 0.002046 Ry/Bohr/e siesta: 9 -117981.1702 -117981.1700 -117981.2458 0.0009 -5.0833 Dipole moment in unit cell = -0.0000 0.0000 -7.4043 D Electric field for dipole correction = 0.000000 -0.000000 0.002047 Ry/Bohr/e siesta: 10 -117981.1701 -117981.1700 -117981.2458 0.0007 -5.0832 Dipole moment in unit cell = -0.0000 0.0000 -7.4066 D Electric field for dipole correction = 0.000000 -0.000000 0.002047 Ry/Bohr/e siesta: 11 -117981.1700 -117981.1700 -117981.2457 0.0004 -5.0833 Dipole moment in unit cell = -0.0000 0.0000 -7.4071 D Electric field for dipole correction = 0.000000 -0.000000 0.002047 Ry/Bohr/e siesta: E_KS(eV) = -117981.1700 siesta: Atomic forces (eV/Ang): 1 -0.112274 -0.025607 -0.042682 2 -0.004301 -0.061170 -0.022514 3 -0.086376 0.077267 -0.018422 4 0.045934 -0.012729 0.006728 5 0.075465 0.054085 -0.007707 6 0.019271 -0.027562 0.024250 7 0.021426 0.006350 -0.046691 8 -0.033262 0.026544 -0.002082 9 0.172859 0.075071 0.046070 10 0.061993 0.027055 -0.051069 11 0.038848 0.225067 -0.034432 12 0.098824 -0.097779 -0.115925 13 0.051277 0.033119 -0.015361 14 -0.045684 0.028063 0.001444 15 -0.072183 0.030991 -0.026802 16 0.016431 -0.022505 -0.004864 17 0.008450 -0.087623 -0.001940 18 -0.009141 0.197708 0.012561 19 0.012647 0.131682 0.051050 20 -0.052000 0.090438 -0.036685 21 -0.088748 -0.047777 0.081201 22 0.056617 -0.018565 -0.073783 23 0.037843 -0.046995 -0.068260 24 0.084379 0.021925 -0.064907 25 -0.012500 -0.004511 0.000504 26 0.000378 -0.008703 0.026696 27 -0.024086 0.000278 0.018320 28 0.000053 -0.023234 0.008035 29 0.021782 -0.024953 0.068645 30 0.001557 -0.013046 0.054141 31 -0.006111 0.015003 0.044338 32 0.054858 -0.009720 0.094247 33 0.008027 0.006431 0.053277 34 -0.004211 -0.001129 0.031072 35 0.014744 -0.016085 -0.002188 36 -0.001219 0.011131 0.034229 37 0.044574 -0.028869 0.041695 38 0.011789 -0.016812 -0.017475 39 0.023685 -0.013762 -0.016690 40 -0.010282 -0.005241 0.027770 41 -0.033806 -0.018898 0.021294 42 0.006729 0.034118 0.018033 43 -0.004359 -0.025266 0.000041 44 0.046962 -0.006434 0.029291 45 -0.005472 -0.005319 0.013676 46 0.075299 0.050505 -0.071132 47 0.011371 -0.033426 0.007374 48 0.024728 0.027985 -0.000520 49 -0.010682 0.008578 0.498519 50 -0.005737 -0.061938 0.267380 51 0.005848 0.001965 0.082385 52 0.061228 -0.053655 0.333752 53 0.010935 0.018940 0.082159 54 -0.056928 -0.066403 0.346153 55 -0.037952 0.078314 0.563615 56 0.005057 -0.026827 0.178331 57 0.027211 0.069179 0.483050 58 -0.065663 -0.024429 0.078526 59 0.003739 0.027788 0.143503 60 0.025281 0.013674 0.032950 61 -0.009780 0.034816 0.123892 62 -0.004309 -0.038180 -0.058273 63 0.075366 0.012071 0.057484 64 0.003045 -0.003935 -0.031768 65 -0.057249 0.008336 0.065034 66 -0.011950 -0.011355 0.033783 67 -0.020648 -0.042214 -0.103204 68 -0.003065 0.051507 -0.133268 69 -0.015112 -0.093360 -0.097801 70 -0.012967 0.054976 -0.066838 71 0.037163 -0.099994 -0.118603 72 0.021524 0.074102 -0.077784 73 0.000768 -0.000286 -0.054363 74 -0.004325 0.012080 -0.006654 75 -0.005866 0.002262 -0.033801 76 0.002262 0.011797 0.006173 77 0.009587 0.002000 -0.038582 78 0.004174 0.013347 -0.006234 79 0.003234 0.007908 0.024181 80 0.000832 -0.014217 0.015546 81 0.001887 0.016119 -0.002402 82 0.004807 -0.013874 0.015014 83 -0.002439 0.016627 0.007605 84 -0.003369 -0.018358 0.025180 85 -0.004732 0.032433 0.100527 86 -0.000131 0.040271 0.076935 87 -0.002547 0.034194 0.092010 88 -0.004836 0.041869 0.078889 89 0.005223 0.029603 0.107178 90 0.002064 0.039294 0.079952 91 -0.006358 -0.024604 -0.102276 92 -0.001380 -0.011132 -0.108780 93 0.001839 -0.028505 -0.106221 94 0.002112 -0.007374 -0.105658 95 0.003531 -0.027623 -0.113426 96 -0.001343 -0.005869 -0.105980 97 0.000338 0.023850 0.155357 98 0.001253 0.019644 0.160207 99 0.001092 0.023495 0.152924 100 0.000531 0.020515 0.159815 101 -0.000944 0.022552 0.153094 102 -0.000429 0.020056 0.160762 103 0.001903 -0.015088 0.015346 104 0.001896 -0.021212 0.015380 105 -0.002298 -0.014964 0.015835 106 -0.001143 -0.019440 0.014127 107 0.000851 -0.013954 0.016764 108 0.000382 -0.018669 0.017319 109 0.001115 -0.170119 -0.168301 110 0.000494 -0.169250 -0.172339 111 -0.001307 -0.169242 -0.168535 112 -0.000645 -0.168635 -0.171667 113 -0.000847 -0.168271 -0.168367 114 -0.000759 -0.170020 -0.172093 115 -0.001333 0.067443 -0.202430 116 -0.001644 0.071788 -0.203481 117 0.000665 0.067128 -0.201481 118 -0.000043 0.070015 -0.204661 119 0.000365 0.065238 -0.204556 120 -0.000149 0.071093 -0.203194 121 -0.000470 0.067606 -0.342151 122 -0.000312 0.066085 -0.338892 123 -0.000032 0.068611 -0.336997 124 0.000222 0.066997 -0.335792 125 0.000349 0.066999 -0.350114 126 0.000288 0.064751 -0.350240 127 -0.000075 -0.029891 -0.205321 128 0.000004 -0.030587 -0.207550 129 0.000031 -0.030735 -0.210260 130 -0.000047 -0.031062 -0.209740 131 0.000052 -0.028766 -0.197018 132 -0.000025 -0.028986 -0.195935 133 0.000419 -0.097572 -0.078893 ---------------------------------------- Tot 0.511882 0.094419 -1.961434 ---------------------------------------- Max 0.563615 Res 0.095661 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.225067 constrained Stress-tensor-Voigt (kbar): -19.59 -19.03 -9.69 -0.16 -0.46 -0.05 (Free)E + p*V (eV/cell) -117927.9633 Target enthalpy (eV/cell) -117981.2458 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 1.816 -0.019 1.730 1.745 1.729 -0.095 -0.084 -0.099 0.007 0.004 0.004 0.006 0.008 2 6.748 1.847 -0.027 1.662 1.904 1.622 -0.077 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 3 6.739 1.847 -0.026 1.643 1.895 1.640 -0.075 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 4 6.752 1.863 -0.033 1.639 1.866 1.667 -0.078 -0.132 -0.073 0.006 0.007 0.006 0.007 0.006 5 6.741 1.847 -0.026 1.642 1.899 1.640 -0.074 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 6 6.749 1.864 -0.033 1.632 1.866 1.670 -0.076 -0.132 -0.074 0.006 0.007 0.006 0.007 0.006 7 6.752 1.847 -0.027 1.627 1.912 1.657 -0.075 -0.141 -0.075 0.007 0.006 0.004 0.006 0.006 8 6.737 1.847 -0.025 1.631 1.890 1.650 -0.076 -0.135 -0.075 0.007 0.006 0.004 0.006 0.007 9 6.752 1.813 -0.019 1.733 1.742 1.730 -0.094 -0.083 -0.099 0.006 0.004 0.003 0.006 0.008 10 6.746 1.847 -0.026 1.663 1.900 1.622 -0.078 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.748 1.862 -0.032 1.659 1.880 1.631 -0.072 -0.134 -0.078 0.006 0.006 0.005 0.007 0.007 12 6.768 1.816 -0.022 1.743 1.746 1.741 -0.105 -0.086 -0.094 0.008 0.007 0.004 0.004 0.006 25 6.794 1.858 -0.040 1.759 1.738 1.749 -0.102 -0.104 -0.098 0.006 0.007 0.006 0.007 0.006 26 6.797 1.859 -0.041 1.750 1.756 1.747 -0.100 -0.108 -0.100 0.006 0.008 0.006 0.008 0.007 27 6.797 1.858 -0.040 1.759 1.743 1.749 -0.102 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.797 1.859 -0.041 1.751 1.755 1.747 -0.101 -0.108 -0.100 0.006 0.008 0.006 0.008 0.007 29 6.831 1.859 -0.046 1.784 1.747 1.770 -0.110 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.794 1.858 -0.040 1.755 1.739 1.755 -0.100 -0.105 -0.101 0.006 0.007 0.006 0.008 0.006 31 6.793 1.859 -0.040 1.749 1.756 1.740 -0.099 -0.108 -0.097 0.006 0.008 0.006 0.007 0.006 32 6.826 1.859 -0.046 1.777 1.742 1.776 -0.108 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.793 1.859 -0.040 1.750 1.755 1.741 -0.099 -0.108 -0.097 0.006 0.008 0.006 0.007 0.006 34 6.827 1.860 -0.046 1.778 1.744 1.774 -0.108 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 35 6.799 1.860 -0.041 1.752 1.751 1.750 -0.100 -0.108 -0.099 0.007 0.008 0.005 0.008 0.006 36 6.791 1.859 -0.040 1.741 1.755 1.745 -0.098 -0.107 -0.098 0.006 0.008 0.006 0.007 0.006 49 6.816 1.855 -0.041 1.763 1.753 1.764 -0.103 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 50 6.819 1.855 -0.041 1.768 1.752 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.829 1.854 -0.042 1.771 1.761 1.767 -0.106 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.818 1.855 -0.041 1.768 1.752 1.762 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 53 6.829 1.854 -0.043 1.771 1.760 1.769 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.818 1.855 -0.042 1.768 1.753 1.762 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 55 6.812 1.856 -0.041 1.757 1.758 1.760 -0.101 -0.108 -0.101 0.007 0.008 0.006 0.008 0.007 56 6.826 1.856 -0.043 1.767 1.760 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.812 1.855 -0.041 1.758 1.757 1.760 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.826 1.856 -0.043 1.767 1.761 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.826 1.856 -0.043 1.767 1.762 1.766 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.831 1.855 -0.043 1.768 1.763 1.771 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.163 0.365 0.221 1.970 1.979 1.970 1.981 1.962 0.009 0.007 0.009 0.006 0.009 0.232 0.231 0.213 14 11.135 0.307 0.260 1.955 1.973 1.964 1.972 1.950 0.010 0.009 0.011 0.010 0.011 0.232 0.237 0.235 15 11.158 0.361 0.220 1.970 1.979 1.970 1.980 1.962 0.009 0.007 0.009 0.006 0.009 0.231 0.231 0.215 16 11.136 0.304 0.263 1.955 1.973 1.963 1.972 1.950 0.010 0.009 0.011 0.010 0.011 0.232 0.238 0.236 17 11.152 0.309 0.288 1.979 1.968 1.969 1.982 1.968 0.007 0.008 0.008 0.006 0.004 0.223 0.231 0.200 18 11.150 0.335 0.236 1.957 1.981 1.968 1.977 1.969 0.008 0.007 0.010 0.008 0.009 0.206 0.234 0.245 19 11.141 0.322 0.250 1.948 1.974 1.965 1.976 1.960 0.010 0.009 0.011 0.009 0.011 0.234 0.235 0.229 20 11.154 0.296 0.301 1.970 1.977 1.969 1.971 1.976 0.004 0.007 0.009 0.007 0.006 0.211 0.231 0.219 21 11.143 0.324 0.249 1.949 1.974 1.965 1.975 1.960 0.010 0.009 0.011 0.009 0.011 0.234 0.235 0.230 22 11.153 0.293 0.304 1.972 1.977 1.968 1.970 1.976 0.004 0.007 0.009 0.008 0.006 0.208 0.230 0.222 23 11.134 0.323 0.247 1.955 1.974 1.961 1.974 1.954 0.011 0.009 0.011 0.009 0.011 0.230 0.233 0.231 24 11.162 0.329 0.250 1.964 1.974 1.969 1.977 1.950 0.009 0.008 0.010 0.007 0.009 0.234 0.235 0.236 37 11.200 0.386 0.211 1.977 1.979 1.974 1.978 1.973 0.006 0.005 0.007 0.006 0.006 0.232 0.226 0.235 38 11.180 0.361 0.223 1.973 1.979 1.972 1.979 1.974 0.006 0.005 0.008 0.005 0.006 0.233 0.224 0.231 39 11.165 0.333 0.236 1.975 1.979 1.973 1.979 1.974 0.006 0.005 0.006 0.005 0.006 0.228 0.227 0.232 40 11.189 0.374 0.216 1.974 1.979 1.972 1.979 1.974 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.231 41 11.168 0.334 0.236 1.976 1.979 1.973 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.228 0.232 42 11.190 0.373 0.217 1.973 1.979 1.972 1.979 1.974 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.231 43 11.196 0.385 0.211 1.974 1.979 1.974 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.230 0.223 0.236 44 11.186 0.344 0.236 1.976 1.978 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.234 0.231 0.233 45 11.181 0.346 0.233 1.974 1.979 1.972 1.978 1.976 0.006 0.005 0.007 0.005 0.006 0.228 0.229 0.237 46 11.165 0.328 0.240 1.975 1.979 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.232 0.228 0.230 47 11.193 0.382 0.212 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.230 0.223 0.235 48 11.184 0.340 0.239 1.975 1.979 1.972 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.231 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 11.173 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 0.233 63 11.169 0.327 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 64 11.163 0.319 0.244 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.230 0.228 0.232 65 11.169 0.327 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 66 11.161 0.318 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.227 0.232 67 11.167 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.227 0.229 68 11.176 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.230 0.231 69 11.176 0.344 0.230 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.229 70 11.172 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 71 11.176 0.344 0.230 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.229 72 11.172 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.054 0.510 0.035 0.203 0.234 0.210 0.115 0.072 0.113 0.140 0.105 0.071 0.106 0.141 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 16. Mean atomic displacement = 0.0118 * Maximum dynamic memory allocated = 1378 MB siesta: ============================== Begin CG move = 45 ============================== outcoor: Atomic coordinates (fractional): 0.46339765 0.42757955 0.38038796 1 1 O 0.48332360 0.91170330 0.37673016 1 2 O 0.98730551 0.17037610 0.37586901 1 3 O 0.98089883 0.67285099 0.37887976 1 4 O 0.64771900 0.17019711 0.37600204 1 5 O 0.65312375 0.67308276 0.37971331 1 6 O 0.81719770 0.42038892 0.37835962 1 7 O 0.81728689 0.92346300 0.37492774 1 8 O 0.16846774 0.42880316 0.37943498 1 9 O 0.15162103 0.91151880 0.37667496 1 10 O 0.31763921 0.15756832 0.37876867 1 11 O 0.31625189 0.64936990 0.38035902 1 12 O 0.65076196 0.33794635 0.36840652 2 13 Zn 0.65286771 0.83686686 0.36631229 2 14 Zn 0.98408359 0.33832527 0.36811891 2 15 Zn 0.98152681 0.83726781 0.36621670 2 16 Zn 0.31743584 0.30849228 0.36173567 2 17 Zn 0.31771709 0.82927568 0.36782707 2 18 Zn 0.48538910 0.07865847 0.36747286 2 19 Zn 0.50659306 0.59725506 0.36122553 2 20 Zn 0.14973138 0.07797768 0.36736698 2 21 Zn 0.12973239 0.60473383 0.35996966 2 22 Zn 0.81770340 0.08992307 0.36588772 2 23 Zn 0.81709064 0.58741770 0.36826486 2 24 Zn 0.64897499 0.33178726 0.32483078 1 25 O 0.65045765 0.82806896 0.32299074 1 26 O 0.98595706 0.33267988 0.32464241 1 27 O 0.98449188 0.82812096 0.32292423 1 28 O 0.31734592 0.32952896 0.32145629 1 29 O 0.31754402 0.82638896 0.32449288 1 30 O 0.48351518 0.08043332 0.32297063 1 31 O 0.48293116 0.58079911 0.32115285 1 32 O 0.15178796 0.08049192 0.32291229 1 33 O 0.14916397 0.58248832 0.32026776 1 34 O 0.81763436 0.08202000 0.32241865 1 35 O 0.81446352 0.57981604 0.32396030 1 36 O 0.81736658 0.41217567 0.31001878 2 37 Zn 0.81749042 0.91345311 0.30965389 2 38 Zn 0.14884256 0.41223622 0.30886853 2 39 Zn 0.15152909 0.91255398 0.30971849 2 40 Zn 0.48640177 0.41153710 0.30872349 2 41 Zn 0.48363435 0.91265034 0.30975183 2 42 Zn 0.65008646 0.16427176 0.30932218 2 43 Zn 0.65314728 0.66356571 0.30766107 2 44 Zn 0.31772395 0.16044225 0.30767795 2 45 Zn 0.31744193 0.66599437 0.30738080 2 46 Zn 0.98519225 0.16473672 0.30938798 2 47 Zn 0.97441286 0.66346323 0.30779213 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 0.31398764 0.50108623 0.39137875 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 New_DM. Step: 46 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = -0.0000 0.0000 -7.6756 D Electric field for dipole correction = 0.000000 -0.000000 0.002122 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.2012 -117981.2550 -117981.3308 0.0844 -5.0523 Dipole moment in unit cell = -0.0000 0.0000 -1.6363 D Electric field for dipole correction = 0.000000 -0.000000 0.000452 Ry/Bohr/e siesta: 2 -117986.2758 -117980.9077 -117980.9820 0.1922 -4.5457 Dipole moment in unit cell = -0.0000 0.0000 -7.3617 D Electric field for dipole correction = 0.000000 -0.000000 0.002035 Ry/Bohr/e siesta: 3 -117981.1909 -117981.2526 -117981.2812 0.0461 -5.0855 Dipole moment in unit cell = -0.0000 0.0000 -7.3904 D Electric field for dipole correction = 0.000000 -0.000000 0.002043 Ry/Bohr/e siesta: 4 -117981.1898 -117981.2523 -117981.3282 0.0468 -5.0834 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: 5 -117981.1895 -117981.2476 -117981.3229 0.0413 -5.0893 Dipole moment in unit cell = -0.0000 0.0000 -7.3491 D Electric field for dipole correction = 0.000000 -0.000000 0.002031 Ry/Bohr/e siesta: 6 -117981.1842 -117981.2262 -117981.3034 0.0405 -5.0846 Dipole moment in unit cell = -0.0000 0.0000 -7.2794 D Electric field for dipole correction = 0.000000 -0.000000 0.002012 Ry/Bohr/e siesta: 7 -117981.1844 -117981.2224 -117981.3001 0.0257 -5.0907 Dipole moment in unit cell = -0.0000 0.0000 -7.4075 D Electric field for dipole correction = 0.000000 -0.000000 0.002047 Ry/Bohr/e siesta: 8 -117981.1866 -117981.1983 -117981.2769 0.0170 -5.0783 Dipole moment in unit cell = -0.0000 0.0000 -7.3965 D Electric field for dipole correction = 0.000000 -0.000000 0.002044 Ry/Bohr/e siesta: 9 -117981.1864 -117981.1978 -117981.2729 0.0162 -5.0795 Dipole moment in unit cell = -0.0000 0.0000 -7.3861 D Electric field for dipole correction = 0.000000 -0.000000 0.002042 Ry/Bohr/e siesta: 10 -117981.1845 -117981.1862 -117981.2614 0.0109 -5.0821 Dipole moment in unit cell = -0.0000 0.0000 -7.3934 D Electric field for dipole correction = 0.000000 -0.000000 0.002044 Ry/Bohr/e siesta: 11 -117981.1845 -117981.1854 -117981.2618 0.0125 -5.0815 Dipole moment in unit cell = -0.0000 0.0000 -7.4345 D Electric field for dipole correction = 0.000000 -0.000000 0.002055 Ry/Bohr/e siesta: 12 -117981.1839 -117981.1799 -117981.2560 0.0075 -5.0796 Dipole moment in unit cell = -0.0000 0.0000 -7.4393 D Electric field for dipole correction = 0.000000 -0.000000 0.002056 Ry/Bohr/e siesta: 13 -117981.1839 -117981.1799 -117981.2552 0.0062 -5.0792 Dipole moment in unit cell = -0.0000 0.0000 -7.4317 D Electric field for dipole correction = 0.000000 -0.000000 0.002054 Ry/Bohr/e siesta: 14 -117981.1835 -117981.1794 -117981.2547 0.0035 -5.0825 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: 15 -117981.1834 -117981.1792 -117981.2545 0.0036 -5.0839 Dipole moment in unit cell = -0.0000 0.0000 -7.4098 D Electric field for dipole correction = 0.000000 -0.000000 0.002048 Ry/Bohr/e siesta: 16 -117981.1832 -117981.1791 -117981.2545 0.0057 -5.0860 Dipole moment in unit cell = -0.0000 0.0000 -7.4086 D Electric field for dipole correction = 0.000000 -0.000000 0.002048 Ry/Bohr/e siesta: 17 -117981.1832 -117981.1793 -117981.2548 0.0048 -5.0863 Dipole moment in unit cell = -0.0000 0.0000 -7.4078 D Electric field for dipole correction = 0.000000 -0.000000 0.002048 Ry/Bohr/e siesta: 18 -117981.1830 -117981.1800 -117981.2556 0.0032 -5.0855 Dipole moment in unit cell = -0.0000 0.0000 -7.4123 D Electric field for dipole correction = 0.000000 -0.000000 0.002049 Ry/Bohr/e siesta: 19 -117981.1831 -117981.1800 -117981.2557 0.0008 -5.0846 Dipole moment in unit cell = -0.0000 0.0000 -7.4108 D Electric field for dipole correction = 0.000000 -0.000000 0.002048 Ry/Bohr/e siesta: 20 -117981.1829 -117981.1804 -117981.2561 0.0009 -5.0843 Dipole moment in unit cell = -0.0000 0.0000 -7.4111 D Electric field for dipole correction = 0.000000 -0.000000 0.002048 Ry/Bohr/e siesta: 21 -117981.1829 -117981.1807 -117981.2565 0.0006 -5.0840 Dipole moment in unit cell = -0.0000 0.0000 -7.4100 D Electric field for dipole correction = 0.000000 -0.000000 0.002048 Ry/Bohr/e siesta: 22 -117981.1829 -117981.1810 -117981.2568 0.0005 -5.0841 Dipole moment in unit cell = -0.0000 0.0000 -7.4086 D Electric field for dipole correction = 0.000000 -0.000000 0.002048 Ry/Bohr/e siesta: 23 -117981.1829 -117981.1813 -117981.2571 0.0005 -5.0840 Dipole moment in unit cell = -0.0000 0.0000 -7.4060 D Electric field for dipole correction = 0.000000 -0.000000 0.002047 Ry/Bohr/e siesta: E_KS(eV) = -117981.1818 siesta: Atomic forces (eV/Ang): 1 0.037462 0.027337 -0.006949 2 0.024298 0.040486 0.001248 3 0.045238 -0.024581 0.009143 4 -0.001406 0.038832 0.052503 5 0.014245 -0.035526 0.014899 6 -0.003497 -0.042940 -0.037229 7 0.005795 0.116072 -0.019639 8 -0.013849 -0.057046 0.012079 9 -0.186413 -0.102347 -0.054198 10 -0.029762 -0.026533 0.002329 11 -0.058360 0.039395 0.040403 12 0.054853 -0.034927 -0.038812 13 0.014785 0.006528 -0.032002 14 -0.012756 -0.050966 0.037615 15 0.019266 -0.010375 -0.026200 16 0.034314 -0.000227 0.017346 17 0.009266 0.034647 -0.133720 18 0.006020 -0.091521 0.015670 19 -0.022508 -0.090311 -0.011306 20 0.013278 0.035081 0.066683 21 0.061922 0.121651 0.024868 22 0.034037 -0.013188 -0.051807 23 -0.030166 0.011389 -0.032775 24 -0.049604 0.050962 -0.020717 25 -0.024590 0.002275 -0.027720 26 0.010151 -0.013843 -0.008819 27 -0.002490 -0.030132 -0.010117 28 -0.012480 -0.010143 -0.001898 29 0.022983 -0.004166 0.026799 30 -0.000307 -0.025461 -0.021888 31 -0.011581 0.019984 0.037959 32 0.032793 -0.022766 0.010797 33 0.006511 0.009795 0.047063 34 0.022062 -0.003734 -0.085869 35 0.006131 -0.018163 -0.031247 36 0.010317 0.011551 -0.036053 37 -0.004379 0.012958 0.017145 38 0.008597 -0.032706 -0.029227 39 0.054777 -0.019013 -0.006866 40 0.017565 -0.006762 0.012846 41 -0.039817 0.051943 0.098692 42 -0.012090 -0.002904 0.019459 43 -0.001108 -0.010946 -0.012180 44 -0.003857 -0.017576 0.022378 45 -0.005300 0.015033 0.052182 46 0.014755 0.071274 -0.026107 47 0.000907 -0.010380 -0.013937 48 0.021070 0.006025 -0.045620 49 -0.010223 0.011578 0.534329 50 -0.008722 -0.064560 0.278389 51 0.006407 0.002890 0.080779 52 0.063116 -0.052870 0.358207 53 0.008439 0.018238 0.066371 54 -0.056373 -0.065871 0.369663 55 -0.041482 0.072774 0.572875 56 0.009407 -0.023470 0.196637 57 0.030237 0.065812 0.500929 58 -0.069646 -0.026913 0.118537 59 0.004975 0.022046 0.146628 60 0.027797 0.017839 0.033937 61 -0.009173 0.037813 0.125022 62 0.001171 -0.042618 -0.056310 63 0.077525 0.013734 0.053576 64 0.006425 -0.004801 -0.028739 65 -0.059882 0.007802 0.063018 66 -0.017839 -0.011337 0.037787 67 -0.023286 -0.041629 -0.101728 68 -0.005762 0.054596 -0.134734 69 -0.019641 -0.092368 -0.093525 70 -0.011674 0.050585 -0.063935 71 0.045131 -0.099100 -0.113881 72 0.022460 0.073752 -0.079958 73 0.000579 -0.000633 -0.055014 74 -0.005065 0.012349 -0.009181 75 -0.006296 0.002003 -0.033929 76 0.001962 0.011869 0.007762 77 0.010198 0.002046 -0.039293 78 0.005601 0.013507 -0.006585 79 0.003582 0.007712 0.024748 80 0.001359 -0.014399 0.016000 81 0.002466 0.015704 -0.004125 82 0.004846 -0.013284 0.013844 83 -0.003345 0.016450 0.006764 84 -0.004073 -0.018231 0.025329 85 -0.004830 0.032781 0.101308 86 -0.000780 0.040214 0.078288 87 -0.002783 0.033872 0.091968 88 -0.005461 0.041930 0.078323 89 0.005564 0.029725 0.107710 90 0.003327 0.039137 0.080077 91 -0.007143 -0.024664 -0.101929 92 -0.001978 -0.011092 -0.108294 93 0.002165 -0.028100 -0.105041 94 0.002555 -0.007375 -0.105262 95 0.004000 -0.028147 -0.113625 96 -0.001175 -0.005824 -0.106011 97 0.000399 0.023848 0.155226 98 0.001415 0.019641 0.160162 99 0.001145 0.023386 0.152498 100 0.000680 0.020498 0.159346 101 -0.001045 0.022490 0.152810 102 -0.000657 0.020084 0.160529 103 0.001829 -0.015139 0.014912 104 0.001806 -0.021226 0.015118 105 -0.002397 -0.014900 0.015874 106 -0.001161 -0.019449 0.014027 107 0.000994 -0.013945 0.016567 108 0.000538 -0.018683 0.017097 109 0.001169 -0.170090 -0.168275 110 0.000570 -0.169231 -0.172424 111 -0.001433 -0.169237 -0.168467 112 -0.000818 -0.168671 -0.171615 113 -0.000798 -0.168269 -0.168293 114 -0.000681 -0.170149 -0.171907 115 -0.001430 0.067464 -0.202347 116 -0.001681 0.071746 -0.203392 117 0.000836 0.067142 -0.201478 118 0.000034 0.070013 -0.204677 119 0.000282 0.065241 -0.204639 120 -0.000207 0.071137 -0.203268 121 -0.000505 0.067676 -0.341951 122 -0.000335 0.066157 -0.338691 123 -0.000037 0.068652 -0.336839 124 0.000209 0.067077 -0.335614 125 0.000392 0.067060 -0.349923 126 0.000342 0.064827 -0.350069 127 -0.000075 -0.029918 -0.205580 128 -0.000000 -0.030617 -0.207818 129 0.000031 -0.030776 -0.210527 130 -0.000050 -0.031097 -0.210006 131 0.000055 -0.028800 -0.197280 132 -0.000017 -0.029018 -0.196202 133 0.217125 0.117861 0.055687 ---------------------------------------- Tot 0.268267 -0.251710 -1.906511 ---------------------------------------- Max 0.572875 Res 0.095868 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.217125 constrained Stress-tensor-Voigt (kbar): -19.73 -19.12 -9.82 -0.14 -0.49 -0.02 (Free)E + p*V (eV/cell) -117927.5845 Target enthalpy (eV/cell) -117981.2575 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 1.816 -0.020 1.731 1.748 1.733 -0.095 -0.084 -0.101 0.007 0.004 0.004 0.006 0.008 2 6.749 1.847 -0.027 1.662 1.905 1.622 -0.078 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 3 6.741 1.846 -0.026 1.643 1.896 1.641 -0.075 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 4 6.753 1.863 -0.033 1.640 1.867 1.667 -0.078 -0.132 -0.073 0.006 0.007 0.006 0.007 0.006 5 6.742 1.846 -0.026 1.642 1.899 1.642 -0.074 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 6 6.745 1.865 -0.032 1.630 1.863 1.669 -0.076 -0.131 -0.073 0.006 0.007 0.006 0.007 0.006 7 6.754 1.847 -0.028 1.628 1.913 1.657 -0.076 -0.141 -0.075 0.007 0.006 0.004 0.006 0.006 8 6.739 1.847 -0.025 1.631 1.891 1.651 -0.075 -0.135 -0.075 0.007 0.006 0.004 0.006 0.007 9 6.762 1.814 -0.020 1.736 1.743 1.742 -0.095 -0.083 -0.103 0.007 0.004 0.003 0.006 0.008 10 6.750 1.846 -0.027 1.663 1.904 1.623 -0.078 -0.139 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.751 1.861 -0.032 1.661 1.882 1.632 -0.071 -0.134 -0.078 0.006 0.006 0.005 0.007 0.007 12 6.770 1.817 -0.023 1.746 1.748 1.739 -0.107 -0.086 -0.094 0.008 0.007 0.004 0.004 0.006 25 6.793 1.858 -0.040 1.759 1.738 1.749 -0.102 -0.104 -0.098 0.006 0.007 0.006 0.007 0.006 26 6.797 1.859 -0.041 1.750 1.755 1.747 -0.100 -0.108 -0.100 0.006 0.008 0.006 0.008 0.007 27 6.797 1.858 -0.040 1.760 1.743 1.749 -0.102 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.798 1.859 -0.041 1.751 1.756 1.747 -0.101 -0.108 -0.100 0.006 0.008 0.006 0.008 0.007 29 6.830 1.859 -0.046 1.783 1.749 1.769 -0.110 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.794 1.858 -0.040 1.755 1.738 1.755 -0.100 -0.104 -0.102 0.006 0.007 0.006 0.008 0.006 31 6.792 1.859 -0.040 1.749 1.755 1.739 -0.099 -0.108 -0.097 0.006 0.008 0.006 0.007 0.006 32 6.826 1.859 -0.046 1.777 1.742 1.775 -0.108 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.792 1.859 -0.040 1.749 1.755 1.739 -0.099 -0.108 -0.097 0.006 0.008 0.006 0.007 0.006 34 6.828 1.860 -0.046 1.778 1.744 1.774 -0.108 -0.101 -0.109 0.007 0.008 0.006 0.008 0.007 35 6.800 1.860 -0.042 1.754 1.751 1.751 -0.100 -0.108 -0.099 0.007 0.008 0.005 0.008 0.006 36 6.791 1.859 -0.040 1.741 1.753 1.746 -0.098 -0.107 -0.098 0.006 0.008 0.006 0.007 0.006 49 6.815 1.855 -0.041 1.762 1.753 1.764 -0.103 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 50 6.819 1.855 -0.041 1.769 1.752 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.829 1.854 -0.042 1.771 1.761 1.767 -0.106 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.818 1.855 -0.041 1.768 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.830 1.854 -0.043 1.772 1.760 1.769 -0.106 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 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 6.812 1.856 -0.041 1.757 1.757 1.759 -0.101 -0.108 -0.101 0.007 0.008 0.006 0.008 0.007 56 6.826 1.856 -0.043 1.767 1.760 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.812 1.855 -0.041 1.757 1.756 1.760 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.825 1.856 -0.043 1.767 1.760 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.825 1.856 -0.043 1.767 1.762 1.766 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.831 1.855 -0.043 1.769 1.763 1.771 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.159 0.360 0.222 1.970 1.979 1.970 1.980 1.961 0.009 0.007 0.009 0.006 0.009 0.232 0.231 0.213 14 11.136 0.307 0.260 1.955 1.973 1.964 1.972 1.951 0.010 0.009 0.011 0.010 0.011 0.232 0.237 0.235 15 11.155 0.358 0.221 1.970 1.979 1.970 1.980 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.231 0.215 16 11.136 0.304 0.262 1.955 1.973 1.964 1.972 1.951 0.010 0.009 0.011 0.010 0.010 0.232 0.238 0.236 17 11.146 0.302 0.292 1.979 1.968 1.969 1.982 1.968 0.007 0.008 0.008 0.006 0.004 0.223 0.232 0.200 18 11.147 0.334 0.237 1.956 1.981 1.968 1.976 1.969 0.008 0.006 0.010 0.008 0.009 0.205 0.234 0.244 19 11.142 0.325 0.249 1.948 1.975 1.965 1.976 1.959 0.010 0.009 0.011 0.008 0.011 0.233 0.234 0.229 20 11.154 0.296 0.300 1.971 1.977 1.969 1.971 1.976 0.004 0.007 0.009 0.007 0.006 0.210 0.231 0.220 21 11.143 0.327 0.248 1.949 1.975 1.965 1.976 1.960 0.010 0.009 0.011 0.008 0.011 0.233 0.234 0.229 22 11.150 0.290 0.306 1.972 1.977 1.968 1.970 1.976 0.004 0.007 0.009 0.008 0.006 0.207 0.230 0.223 23 11.130 0.317 0.250 1.955 1.973 1.960 1.974 1.954 0.011 0.009 0.011 0.009 0.011 0.230 0.234 0.231 24 11.162 0.330 0.250 1.965 1.974 1.969 1.977 1.950 0.009 0.008 0.010 0.007 0.009 0.234 0.235 0.236 37 11.200 0.387 0.210 1.977 1.979 1.974 1.978 1.973 0.006 0.005 0.007 0.006 0.006 0.232 0.226 0.235 38 11.180 0.361 0.223 1.974 1.979 1.972 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.225 0.231 39 11.165 0.334 0.235 1.975 1.979 1.973 1.979 1.974 0.006 0.005 0.006 0.005 0.006 0.228 0.227 0.232 40 11.190 0.376 0.215 1.974 1.979 1.972 1.979 1.974 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.231 41 11.168 0.336 0.235 1.976 1.979 1.973 1.979 1.975 0.005 0.005 0.006 0.005 0.006 0.229 0.228 0.232 42 11.191 0.375 0.216 1.974 1.979 1.973 1.979 1.974 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.231 43 11.196 0.385 0.211 1.974 1.979 1.974 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.230 0.223 0.236 44 11.187 0.345 0.235 1.976 1.978 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.234 0.231 0.233 45 11.182 0.348 0.232 1.974 1.979 1.973 1.978 1.976 0.006 0.005 0.007 0.005 0.006 0.228 0.229 0.237 46 11.166 0.330 0.238 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 47 11.194 0.383 0.212 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.230 0.223 0.235 48 11.185 0.342 0.238 1.975 1.979 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.231 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 11.173 0.326 0.241 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.232 0.233 63 11.170 0.327 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 64 11.163 0.319 0.244 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.230 0.228 0.232 65 11.170 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 66 11.161 0.318 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.226 0.232 67 11.167 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.227 0.229 68 11.176 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.230 0.231 69 11.177 0.345 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.229 70 11.172 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 71 11.176 0.344 0.230 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.229 72 11.172 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 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 2.042 0.499 0.035 0.201 0.234 0.209 0.116 0.073 0.111 0.139 0.104 0.071 0.107 0.142 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1379 MB siesta: ============================== Begin CG move = 46 ============================== outcoor: Atomic coordinates (fractional): 0.46347823 0.42785570 0.38046493 1 1 O 0.48329712 0.91164829 0.37672312 1 2 O 0.98756995 0.17018608 0.37588346 1 3 O 0.98062342 0.67292496 0.37889053 1 4 O 0.64741608 0.17004623 0.37600980 1 5 O 0.65299068 0.67309215 0.37967408 1 6 O 0.81714472 0.42046459 0.37836056 1 7 O 0.81729211 0.92340727 0.37493021 1 8 O 0.16807504 0.42880795 0.37943517 1 9 O 0.15161238 0.91146931 0.37668237 1 10 O 0.31761748 0.15747880 0.37876865 1 11 O 0.31597376 0.64953760 0.38044712 1 12 O 0.65074237 0.33785947 0.36840638 2 13 Zn 0.65291340 0.83681764 0.36630775 2 14 Zn 0.98409516 0.33822387 0.36812773 2 15 Zn 0.98156023 0.83731056 0.36621413 2 16 Zn 0.31745191 0.30861886 0.36172958 2 17 Zn 0.31770895 0.82901031 0.36782652 2 18 Zn 0.48524707 0.07842838 0.36740743 2 19 Zn 0.50652877 0.59714781 0.36124647 2 20 Zn 0.14996020 0.07800477 0.36729569 2 21 Zn 0.12955884 0.60473800 0.35999067 2 22 Zn 0.81763876 0.09002195 0.36592052 2 23 Zn 0.81689441 0.58743604 0.36825423 2 24 Zn 0.64894194 0.33182788 0.32482453 1 25 O 0.65046916 0.82806006 0.32296505 1 26 O 0.98594722 0.33266149 0.32463060 1 27 O 0.98448654 0.82813732 0.32291380 1 28 O 0.31736980 0.32958689 0.32145109 1 29 O 0.31752724 0.82633711 0.32446080 1 30 O 0.48350491 0.08042418 0.32293525 1 31 O 0.48281924 0.58080051 0.32115210 1 32 O 0.15177729 0.08050870 0.32287560 1 33 O 0.14910261 0.58247596 0.32025724 1 34 O 0.81761696 0.08205283 0.32242007 1 35 O 0.81442926 0.57982669 0.32391473 1 36 O 0.81731063 0.41220726 0.30999369 2 37 Zn 0.81748733 0.91346632 0.30965093 2 38 Zn 0.14885346 0.41223090 0.30886997 2 39 Zn 0.15155468 0.91253737 0.30970578 2 40 Zn 0.48640001 0.41161250 0.30873432 2 41 Zn 0.48361327 0.91259536 0.30974235 2 42 Zn 0.65011187 0.16433224 0.30931535 2 43 Zn 0.65302021 0.66354434 0.30765537 2 44 Zn 0.31772759 0.16050117 0.30767952 2 45 Zn 0.31732798 0.66591393 0.30738505 2 46 Zn 0.98514616 0.16482134 0.30937630 2 47 Zn 0.97439582 0.66345890 0.30777067 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 0.31385885 0.50124947 0.39144003 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 New_DM. Step: 47 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = -0.0000 0.0000 -7.3453 D Electric field for dipole correction = 0.000000 -0.000000 0.002030 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.1841 -117981.1664 -117981.2421 0.0121 -5.0892 Dipole moment in unit cell = -0.0000 0.0000 -9.2987 D Electric field for dipole correction = 0.000000 -0.000000 0.002570 Ry/Bohr/e siesta: 2 -117981.5102 -117981.1394 -117981.2164 0.7560 -4.7436 Dipole moment in unit cell = -0.0000 0.0000 -7.4113 D Electric field for dipole correction = 0.000000 -0.000000 0.002049 Ry/Bohr/e siesta: 3 -117981.1842 -117981.1663 -117981.2389 0.0117 -5.0830 Dipole moment in unit cell = -0.0000 0.0000 -7.4243 D Electric field for dipole correction = 0.000000 -0.000000 0.002052 Ry/Bohr/e siesta: 4 -117981.1842 -117981.1664 -117981.2420 0.0114 -5.0818 Dipole moment in unit cell = -0.0000 0.0000 -7.4098 D Electric field for dipole correction = 0.000000 -0.000000 0.002048 Ry/Bohr/e siesta: 5 -117981.1838 -117981.1674 -117981.2428 0.0108 -5.0834 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: 6 -117981.1837 -117981.1683 -117981.2441 0.0103 -5.0843 Dipole moment in unit cell = -0.0000 0.0000 -7.4152 D Electric field for dipole correction = 0.000000 -0.000000 0.002050 Ry/Bohr/e siesta: 7 -117981.1838 -117981.1748 -117981.2508 0.0058 -5.0840 Dipole moment in unit cell = -0.0000 0.0000 -7.4107 D Electric field for dipole correction = 0.000000 -0.000000 0.002048 Ry/Bohr/e siesta: 8 -117981.1837 -117981.1768 -117981.2525 0.0044 -5.0846 Dipole moment in unit cell = -0.0000 0.0000 -7.4126 D Electric field for dipole correction = 0.000000 -0.000000 0.002049 Ry/Bohr/e siesta: 9 -117981.1837 -117981.1786 -117981.2543 0.0033 -5.0844 Dipole moment in unit cell = -0.0000 0.0000 -7.4058 D Electric field for dipole correction = 0.000000 -0.000000 0.002047 Ry/Bohr/e siesta: 10 -117981.1839 -117981.1814 -117981.2571 0.0015 -5.0848 Dipole moment in unit cell = -0.0000 0.0000 -7.4070 D Electric field for dipole correction = 0.000000 -0.000000 0.002047 Ry/Bohr/e siesta: 11 -117981.1839 -117981.1815 -117981.2572 0.0015 -5.0846 Dipole moment in unit cell = -0.0000 0.0000 -7.4066 D Electric field for dipole correction = 0.000000 -0.000000 0.002047 Ry/Bohr/e siesta: 12 -117981.1838 -117981.1827 -117981.2584 0.0007 -5.0841 Dipole moment in unit cell = -0.0000 0.0000 -7.4076 D Electric field for dipole correction = 0.000000 -0.000000 0.002047 Ry/Bohr/e siesta: 13 -117981.1837 -117981.1831 -117981.2589 0.0003 -5.0836 Dipole moment in unit cell = -0.0000 0.0000 -7.4085 D Electric field for dipole correction = 0.000000 -0.000000 0.002048 Ry/Bohr/e siesta: E_KS(eV) = -117981.1833 siesta: Atomic forces (eV/Ang): 1 0.005203 0.018564 -0.015852 2 0.018575 0.019980 -0.002916 3 0.017648 -0.002708 0.003809 4 0.010630 0.027384 0.042673 5 0.026344 -0.017486 0.009987 6 0.000373 -0.040016 -0.024340 7 0.009257 0.093951 -0.025166 8 -0.017788 -0.040079 0.009377 9 -0.105532 -0.063765 -0.032598 10 -0.011647 -0.015688 -0.007595 11 -0.039107 0.077969 0.025454 12 0.061816 -0.045343 -0.056742 13 0.021957 0.012914 -0.026533 14 -0.020802 -0.033852 0.030136 15 -0.000447 -0.002989 -0.025491 16 0.030773 -0.005205 0.013980 17 0.012328 0.010069 -0.107451 18 0.003217 -0.032852 0.016146 19 -0.018947 -0.039856 0.004280 20 -0.001925 0.043189 0.049068 21 0.033981 0.089447 0.034212 22 0.037749 -0.014168 -0.062009 23 -0.013789 -0.003097 -0.044303 24 -0.018229 0.043538 -0.031316 25 -0.022335 0.000602 -0.021908 26 0.008053 -0.012975 -0.002228 27 -0.006686 -0.023832 -0.004797 28 -0.009698 -0.012762 -0.000143 29 0.022803 -0.007975 0.035746 30 -0.000006 -0.023353 -0.007100 31 -0.010450 0.019455 0.039097 32 0.036948 -0.019805 0.027755 33 0.007259 0.009231 0.048341 34 0.016878 -0.003376 -0.062132 35 0.007745 -0.017617 -0.025331 36 0.008105 0.011458 -0.021312 37 0.001154 0.003126 0.020057 38 0.009576 -0.029502 -0.026228 39 0.048513 -0.018093 -0.009055 40 0.012690 -0.006995 0.017237 41 -0.038744 0.040549 0.084980 42 -0.009325 0.002190 0.020085 43 -0.002920 -0.013461 -0.009243 44 0.011167 -0.011943 0.020760 45 -0.005524 0.011531 0.042365 46 0.026685 0.061716 -0.034391 47 0.000955 -0.012692 -0.008959 48 0.020042 0.011435 -0.032076 49 -0.010357 0.010911 0.527377 50 -0.008074 -0.063983 0.276037 51 0.006423 0.002727 0.081000 52 0.062734 -0.052991 0.353402 53 0.008829 0.018382 0.069476 54 -0.056483 -0.065937 0.364977 55 -0.040803 0.073938 0.571118 56 0.008513 -0.024181 0.192922 57 0.029654 0.066498 0.497408 58 -0.068842 -0.026460 0.110551 59 0.004763 0.023218 0.146095 60 0.027376 0.016931 0.033573 61 -0.009286 0.037105 0.124599 62 0.000058 -0.041640 -0.057028 63 0.077037 0.013309 0.054044 64 0.005746 -0.004592 -0.029511 65 -0.059310 0.007836 0.063109 66 -0.016672 -0.011309 0.036819 67 -0.022738 -0.041750 -0.102203 68 -0.005227 0.053982 -0.134714 69 -0.018702 -0.092535 -0.094614 70 -0.011938 0.051495 -0.064723 71 0.043491 -0.099217 -0.115047 72 0.022277 0.073846 -0.079742 73 0.000623 -0.000491 -0.054648 74 -0.004928 0.012276 -0.008460 75 -0.006214 0.002111 -0.033707 76 0.002023 0.011838 0.007692 77 0.010062 0.002092 -0.038926 78 0.005337 0.013488 -0.006278 79 0.003506 0.007734 0.024878 80 0.001233 -0.014423 0.016108 81 0.002330 0.015751 -0.003526 82 0.004862 -0.013433 0.014298 83 -0.003157 0.016481 0.007202 84 -0.003948 -0.018296 0.025500 85 -0.004812 0.032706 0.100942 86 -0.000650 0.040246 0.077827 87 -0.002737 0.033930 0.091774 88 -0.005332 0.041928 0.078241 89 0.005501 0.029690 0.107381 90 0.003081 0.039184 0.079853 91 -0.006990 -0.024625 -0.102206 92 -0.001868 -0.011105 -0.108579 93 0.002107 -0.028156 -0.105479 94 0.002467 -0.007384 -0.105537 95 0.003904 -0.028021 -0.113798 96 -0.001199 -0.005841 -0.106195 97 0.000399 0.023871 0.155434 98 0.001381 0.019647 0.160342 99 0.001140 0.023431 0.152770 100 0.000645 0.020514 0.159613 101 -0.001022 0.022535 0.153059 102 -0.000594 0.020086 0.160757 103 0.001845 -0.015135 0.015161 104 0.001806 -0.021222 0.015321 105 -0.002378 -0.014916 0.016037 106 -0.001152 -0.019455 0.014189 107 0.000957 -0.013951 0.016778 108 0.000522 -0.018674 0.017293 109 0.001159 -0.170101 -0.168289 110 0.000558 -0.169212 -0.172408 111 -0.001412 -0.169243 -0.168484 112 -0.000792 -0.168647 -0.171625 113 -0.000806 -0.168274 -0.168312 114 -0.000693 -0.170099 -0.171953 115 -0.001416 0.067445 -0.202339 116 -0.001677 0.071747 -0.203382 117 0.000808 0.067124 -0.201453 118 0.000021 0.070009 -0.204648 119 0.000301 0.065229 -0.204599 120 -0.000196 0.071124 -0.203229 121 -0.000502 0.067613 -0.342170 122 -0.000336 0.066084 -0.338924 123 -0.000038 0.068589 -0.337066 124 0.000212 0.067001 -0.335842 125 0.000391 0.066991 -0.350153 126 0.000328 0.064750 -0.350278 127 -0.000075 -0.029876 -0.205262 128 -0.000001 -0.030576 -0.207498 129 0.000031 -0.030733 -0.210208 130 -0.000049 -0.031055 -0.209686 131 0.000055 -0.028758 -0.196961 132 -0.000018 -0.028977 -0.195883 133 0.171172 0.072396 0.027509 ---------------------------------------- Tot 0.318770 -0.172646 -1.918772 ---------------------------------------- Max 0.571118 Res 0.093990 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.171172 constrained Stress-tensor-Voigt (kbar): -19.70 -19.10 -9.78 -0.14 -0.48 -0.03 (Free)E + p*V (eV/cell) -117927.6875 Target enthalpy (eV/cell) -117981.2591 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 1.816 -0.020 1.731 1.747 1.733 -0.095 -0.084 -0.101 0.007 0.004 0.004 0.006 0.008 2 6.749 1.847 -0.027 1.662 1.905 1.622 -0.078 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 3 6.740 1.846 -0.026 1.643 1.896 1.641 -0.075 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 4 6.753 1.863 -0.033 1.640 1.867 1.667 -0.078 -0.132 -0.073 0.006 0.007 0.006 0.007 0.006 5 6.741 1.846 -0.026 1.642 1.899 1.641 -0.074 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 6 6.746 1.864 -0.032 1.631 1.864 1.669 -0.076 -0.131 -0.073 0.006 0.007 0.006 0.007 0.006 7 6.753 1.847 -0.028 1.628 1.913 1.657 -0.076 -0.141 -0.075 0.007 0.006 0.004 0.006 0.006 8 6.739 1.847 -0.025 1.631 1.891 1.651 -0.075 -0.135 -0.075 0.007 0.006 0.004 0.006 0.007 9 6.760 1.814 -0.020 1.735 1.743 1.739 -0.095 -0.083 -0.102 0.007 0.004 0.003 0.006 0.008 10 6.749 1.846 -0.027 1.663 1.904 1.623 -0.078 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.751 1.861 -0.032 1.661 1.882 1.632 -0.071 -0.134 -0.078 0.006 0.006 0.005 0.007 0.007 12 6.769 1.817 -0.023 1.745 1.747 1.739 -0.106 -0.086 -0.094 0.008 0.007 0.004 0.004 0.006 25 6.793 1.858 -0.040 1.759 1.738 1.749 -0.102 -0.104 -0.098 0.006 0.007 0.006 0.007 0.006 26 6.797 1.859 -0.041 1.750 1.756 1.747 -0.100 -0.108 -0.100 0.006 0.008 0.006 0.008 0.007 27 6.797 1.858 -0.040 1.760 1.743 1.749 -0.102 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.798 1.859 -0.041 1.751 1.756 1.747 -0.101 -0.108 -0.100 0.006 0.008 0.006 0.008 0.007 29 6.830 1.859 -0.046 1.784 1.748 1.769 -0.110 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.794 1.858 -0.040 1.755 1.739 1.755 -0.100 -0.104 -0.102 0.006 0.007 0.006 0.008 0.006 31 6.792 1.859 -0.040 1.749 1.755 1.739 -0.099 -0.108 -0.097 0.006 0.008 0.006 0.007 0.006 32 6.826 1.859 -0.046 1.777 1.742 1.776 -0.108 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.792 1.859 -0.040 1.749 1.755 1.740 -0.099 -0.108 -0.097 0.006 0.008 0.006 0.007 0.006 34 6.828 1.860 -0.046 1.778 1.744 1.774 -0.108 -0.101 -0.109 0.007 0.008 0.006 0.008 0.007 35 6.800 1.860 -0.042 1.753 1.751 1.751 -0.100 -0.108 -0.099 0.007 0.008 0.005 0.008 0.006 36 6.791 1.859 -0.040 1.741 1.754 1.746 -0.098 -0.107 -0.098 0.006 0.008 0.006 0.007 0.006 49 6.816 1.855 -0.041 1.763 1.753 1.764 -0.103 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 50 6.819 1.855 -0.041 1.769 1.752 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.829 1.854 -0.042 1.771 1.761 1.767 -0.106 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.818 1.855 -0.041 1.768 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.830 1.854 -0.043 1.772 1.760 1.769 -0.106 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 54 6.818 1.855 -0.042 1.768 1.753 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.812 1.856 -0.041 1.757 1.757 1.759 -0.101 -0.108 -0.101 0.007 0.008 0.006 0.008 0.007 56 6.826 1.856 -0.043 1.767 1.760 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.812 1.855 -0.041 1.758 1.756 1.760 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.825 1.856 -0.043 1.767 1.761 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.825 1.856 -0.043 1.767 1.762 1.766 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.831 1.855 -0.043 1.768 1.763 1.771 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.160 0.361 0.222 1.970 1.979 1.970 1.980 1.961 0.009 0.007 0.009 0.006 0.009 0.232 0.231 0.213 14 11.136 0.307 0.260 1.955 1.973 1.964 1.972 1.951 0.010 0.009 0.011 0.010 0.011 0.232 0.237 0.235 15 11.156 0.358 0.221 1.970 1.979 1.970 1.980 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.231 0.215 16 11.136 0.304 0.262 1.955 1.973 1.964 1.972 1.951 0.010 0.009 0.011 0.010 0.010 0.232 0.238 0.236 17 11.147 0.303 0.291 1.979 1.968 1.969 1.982 1.968 0.007 0.008 0.008 0.006 0.004 0.223 0.232 0.200 18 11.147 0.334 0.237 1.956 1.981 1.968 1.976 1.969 0.008 0.006 0.010 0.008 0.009 0.205 0.234 0.245 19 11.142 0.324 0.249 1.948 1.975 1.965 1.976 1.959 0.010 0.009 0.011 0.008 0.011 0.233 0.234 0.229 20 11.154 0.296 0.300 1.971 1.977 1.969 1.971 1.976 0.004 0.007 0.009 0.007 0.006 0.210 0.231 0.219 21 11.143 0.326 0.248 1.949 1.975 1.965 1.976 1.960 0.010 0.009 0.011 0.008 0.011 0.234 0.234 0.229 22 11.151 0.290 0.306 1.972 1.977 1.968 1.970 1.976 0.004 0.007 0.009 0.008 0.006 0.207 0.230 0.223 23 11.131 0.318 0.249 1.955 1.974 1.961 1.974 1.954 0.011 0.009 0.011 0.009 0.011 0.230 0.233 0.231 24 11.162 0.329 0.250 1.964 1.974 1.969 1.977 1.950 0.009 0.008 0.010 0.007 0.009 0.234 0.235 0.236 37 11.200 0.387 0.210 1.977 1.979 1.974 1.978 1.973 0.006 0.005 0.007 0.006 0.006 0.232 0.226 0.235 38 11.180 0.361 0.223 1.974 1.979 1.972 1.979 1.974 0.006 0.005 0.008 0.005 0.006 0.233 0.225 0.231 39 11.165 0.334 0.235 1.975 1.979 1.973 1.979 1.974 0.006 0.005 0.006 0.005 0.006 0.228 0.227 0.232 40 11.190 0.376 0.215 1.974 1.979 1.972 1.979 1.974 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.231 41 11.168 0.336 0.235 1.976 1.979 1.973 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.228 0.232 42 11.191 0.375 0.216 1.974 1.979 1.973 1.979 1.974 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.231 43 11.196 0.385 0.211 1.974 1.979 1.974 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.230 0.223 0.236 44 11.187 0.345 0.235 1.976 1.978 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.234 0.231 0.233 45 11.182 0.348 0.233 1.974 1.979 1.973 1.978 1.976 0.006 0.005 0.007 0.005 0.006 0.228 0.229 0.237 46 11.166 0.330 0.239 1.975 1.979 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.006 0.232 0.228 0.230 47 11.194 0.383 0.212 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.230 0.223 0.235 48 11.185 0.342 0.238 1.975 1.979 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.231 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 11.173 0.326 0.241 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.232 0.233 63 11.169 0.327 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 64 11.163 0.319 0.244 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.230 0.228 0.232 65 11.170 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 66 11.161 0.318 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.226 0.232 67 11.167 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.227 0.229 68 11.176 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.230 0.231 69 11.176 0.345 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.229 70 11.172 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 71 11.176 0.344 0.230 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.229 72 11.172 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.044 0.502 0.035 0.201 0.234 0.209 0.116 0.073 0.112 0.139 0.104 0.071 0.107 0.142 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 17. Mean atomic displacement = 0.0094 * Maximum dynamic memory allocated = 1383 MB siesta: ============================== Begin CG move = 47 ============================== outcoor: Atomic coordinates (fractional): 0.46334545 0.42738146 0.38024858 1 1 O 0.48356302 0.91196747 0.37673324 1 2 O 0.98714048 0.17060793 0.37585785 1 3 O 0.98138859 0.67301060 0.37895957 1 4 O 0.64841821 0.17023567 0.37601361 1 5 O 0.65330819 0.67269029 0.37971263 1 6 O 0.81737094 0.42117794 0.37830268 1 7 O 0.81708490 0.92315818 0.37494514 1 8 O 0.16784358 0.42819155 0.37936260 1 9 O 0.15150511 0.91143700 0.37664812 1 10 O 0.31724014 0.15842954 0.37882502 1 11 O 0.31730621 0.64871232 0.38011409 1 12 O 0.65102912 0.33818666 0.36834801 2 13 Zn 0.65257784 0.83661232 0.36638512 2 14 Zn 0.98406300 0.33843434 0.36805057 2 15 Zn 0.98181873 0.83716047 0.36625112 2 16 Zn 0.31754916 0.30841626 0.36150619 2 17 Zn 0.31776337 0.82932358 0.36786354 2 18 Zn 0.48537398 0.07859208 0.36757100 2 19 Zn 0.50665908 0.59781027 0.36130571 2 20 Zn 0.14979362 0.07878979 0.36753930 2 21 Zn 0.13038126 0.60459373 0.35980400 2 22 Zn 0.81763993 0.08975966 0.36574524 2 23 Zn 0.81715685 0.58780602 0.36820998 2 24 Zn 0.64877504 0.33173793 0.32479076 1 25 O 0.65053029 0.82795790 0.32302065 1 26 O 0.98589715 0.33247866 0.32464780 1 27 O 0.98439287 0.82797769 0.32293804 1 28 O 0.31756343 0.32937475 0.32154243 1 29 O 0.31756670 0.82623762 0.32452066 1 30 O 0.48341460 0.08063033 0.32310508 1 31 O 0.48348772 0.58060927 0.32121527 1 32 O 0.15188196 0.08055679 0.32306897 1 33 O 0.14943207 0.58247303 0.32014455 1 34 O 0.81774282 0.08180831 0.32236067 1 35 O 0.81459876 0.57991035 0.32397493 1 36 O 0.81745505 0.41216253 0.31009717 2 37 Zn 0.81759954 0.91315526 0.30959987 2 38 Zn 0.14935939 0.41207173 0.30884654 2 39 Zn 0.15163345 0.91251012 0.30977386 2 40 Zn 0.48597961 0.41181972 0.30889682 2 41 Zn 0.48356074 0.91274563 0.30980910 2 42 Zn 0.65002002 0.16406205 0.30931099 2 43 Zn 0.65344186 0.66348135 0.30771472 2 44 Zn 0.31765849 0.16047182 0.30776956 2 45 Zn 0.31788878 0.66668907 0.30729895 2 46 Zn 0.98526518 0.16450159 0.30938399 2 47 Zn 0.97465559 0.66357762 0.30775023 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 0.31603785 0.50155202 0.39135656 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 New_DM. Step: 48 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = -0.0000 0.0000 -7.3630 D Electric field for dipole correction = 0.000000 -0.000000 0.002035 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.1914 -117981.2140 -117981.2898 0.0388 -5.0765 Dipole moment in unit cell = -0.0000 0.0000 -6.5655 D Electric field for dipole correction = 0.000000 -0.000000 0.001815 Ry/Bohr/e siesta: 2 -117982.6499 -117981.0994 -117981.1752 1.5879 -4.8546 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 -117981.1871 -117981.2127 -117981.2441 0.0254 -5.0827 Dipole moment in unit cell = -0.0000 0.0000 -7.3143 D Electric field for dipole correction = 0.000000 -0.000000 0.002022 Ry/Bohr/e siesta: 4 -117981.1868 -117981.2118 -117981.2874 0.0244 -5.0828 Dipole moment in unit cell = -0.0000 0.0000 -7.3658 D Electric field for dipole correction = 0.000000 -0.000000 0.002036 Ry/Bohr/e siesta: 5 -117981.1858 -117981.2095 -117981.2851 0.0219 -5.0785 Dipole moment in unit cell = -0.0000 0.0000 -7.3988 D Electric field for dipole correction = 0.000000 -0.000000 0.002045 Ry/Bohr/e siesta: 6 -117981.1852 -117981.2066 -117981.2817 0.0197 -5.0759 Dipole moment in unit cell = -0.0000 0.0000 -7.3928 D Electric field for dipole correction = 0.000000 -0.000000 0.002043 Ry/Bohr/e siesta: 7 -117981.1833 -117981.1969 -117981.2721 0.0272 -5.0798 Dipole moment in unit cell = -0.0000 0.0000 -7.3604 D Electric field for dipole correction = 0.000000 -0.000000 0.002034 Ry/Bohr/e siesta: 8 -117981.1836 -117981.1917 -117981.2686 0.0130 -5.0847 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: 9 -117981.1839 -117981.1865 -117981.2639 0.0056 -5.0834 Dipole moment in unit cell = -0.0000 0.0000 -7.4323 D Electric field for dipole correction = 0.000000 -0.000000 0.002054 Ry/Bohr/e siesta: 10 -117981.1843 -117981.1843 -117981.2609 0.0045 -5.0805 Dipole moment in unit cell = -0.0000 0.0000 -7.4155 D Electric field for dipole correction = 0.000000 -0.000000 0.002050 Ry/Bohr/e siesta: 11 -117981.1838 -117981.1826 -117981.2582 0.0072 -5.0830 Dipole moment in unit cell = -0.0000 0.0000 -7.4102 D Electric field for dipole correction = 0.000000 -0.000000 0.002048 Ry/Bohr/e siesta: 12 -117981.1838 -117981.1822 -117981.2579 0.0043 -5.0835 Dipole moment in unit cell = -0.0000 0.0000 -7.3986 D Electric field for dipole correction = 0.000000 -0.000000 0.002045 Ry/Bohr/e siesta: 13 -117981.1835 -117981.1816 -117981.2573 0.0015 -5.0844 Dipole moment in unit cell = -0.0000 0.0000 -7.3970 D Electric field for dipole correction = 0.000000 -0.000000 0.002045 Ry/Bohr/e siesta: 14 -117981.1835 -117981.1815 -117981.2572 0.0014 -5.0845 Dipole moment in unit cell = -0.0000 0.0000 -7.3919 D Electric field for dipole correction = 0.000000 -0.000000 0.002043 Ry/Bohr/e siesta: 15 -117981.1833 -117981.1818 -117981.2575 0.0012 -5.0829 Dipole moment in unit cell = -0.0000 0.0000 -7.3916 D Electric field for dipole correction = 0.000000 -0.000000 0.002043 Ry/Bohr/e siesta: 16 -117981.1834 -117981.1819 -117981.2577 0.0012 -5.0829 Dipole moment in unit cell = -0.0000 0.0000 -7.3906 D Electric field for dipole correction = 0.000000 -0.000000 0.002043 Ry/Bohr/e siesta: 17 -117981.1834 -117981.1822 -117981.2581 0.0011 -5.0824 Dipole moment in unit cell = -0.0000 0.0000 -7.3898 D Electric field for dipole correction = 0.000000 -0.000000 0.002043 Ry/Bohr/e siesta: 18 -117981.1834 -117981.1824 -117981.2581 0.0006 -5.0823 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: 19 -117981.1834 -117981.1824 -117981.2582 0.0005 -5.0823 Dipole moment in unit cell = -0.0000 0.0000 -7.3883 D Electric field for dipole correction = 0.000000 -0.000000 0.002042 Ry/Bohr/e siesta: 20 -117981.1834 -117981.1826 -117981.2583 0.0005 -5.0823 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: 21 -117981.1835 -117981.1828 -117981.2586 0.0003 -5.0821 Dipole moment in unit cell = -0.0000 0.0000 -7.3892 D Electric field for dipole correction = 0.000000 -0.000000 0.002042 Ry/Bohr/e siesta: E_KS(eV) = -117981.1829 siesta: Atomic forces (eV/Ang): 1 0.220335 -0.053242 -0.021904 2 -0.043901 -0.020777 0.022441 3 -0.010557 -0.053442 0.015222 4 0.068404 -0.046372 -0.009882 5 -0.068529 -0.014266 0.002374 6 0.018489 0.033084 0.020321 7 -0.011668 0.015703 -0.019135 8 0.028208 -0.032496 -0.001435 9 0.264733 0.200212 0.069681 10 0.024148 0.067690 0.001591 11 0.068173 -0.033936 0.068731 12 -0.002728 0.161496 -0.008546 13 0.008963 -0.047202 -0.036322 14 0.042349 -0.025103 0.040008 15 0.016828 0.004654 0.014068 16 -0.028632 0.029301 0.011318 17 -0.045520 0.105088 0.111713 18 0.015881 -0.069314 0.007218 19 -0.030142 0.034646 -0.015587 20 0.042731 -0.059157 -0.093963 21 0.039212 -0.109110 -0.017762 22 -0.123230 -0.033202 0.058726 23 0.019179 -0.024804 0.029708 24 0.031956 0.033887 -0.023908 25 -0.002986 -0.012908 -0.020028 26 -0.008725 0.004452 -0.010813 27 0.042724 -0.016129 -0.044930 28 0.015353 0.007828 0.000767 29 -0.009083 0.022525 -0.127312 30 0.006317 0.018123 -0.002789 31 -0.003575 -0.004859 0.021748 32 -0.046957 0.054938 0.004493 33 -0.000978 -0.007560 0.023279 34 0.043087 0.004830 -0.099529 35 -0.012761 -0.022665 -0.033716 36 0.046499 0.004541 -0.044248 37 -0.026702 0.017694 0.010747 38 -0.016785 -0.011369 -0.000928 39 -0.027529 0.003391 0.011984 40 -0.008881 0.021400 0.008603 41 0.032474 -0.002459 -0.037966 42 0.018206 -0.005805 0.010300 43 0.000493 0.005916 -0.010244 44 -0.026441 -0.000028 -0.021148 45 0.001134 -0.014777 -0.006787 46 -0.013877 0.045655 0.041724 47 0.019135 -0.008959 -0.018448 48 -0.010725 -0.023074 -0.031490 49 -0.005712 0.011705 0.550891 50 -0.007162 -0.065910 0.265292 51 0.009491 -0.002061 0.080743 52 0.062896 -0.053704 0.381694 53 0.000372 0.017021 0.120476 54 -0.057685 -0.064440 0.393292 55 -0.041255 0.064363 0.575050 56 0.010705 -0.019910 0.211598 57 0.033383 0.061391 0.504012 58 -0.067839 -0.023408 0.102837 59 0.001798 0.019549 0.185345 60 0.029854 0.021907 0.008358 61 -0.010168 0.040563 0.123834 62 -0.004442 -0.048527 -0.053740 63 0.074772 0.015438 0.053137 64 0.015582 -0.016790 -0.025361 65 -0.056340 0.008528 0.062056 66 -0.019613 -0.013734 0.038760 67 -0.010782 -0.040399 -0.102943 68 -0.004887 0.061228 -0.139747 69 -0.026806 -0.089352 -0.089751 70 -0.008962 0.051585 -0.067945 71 0.039590 -0.090102 -0.100495 72 0.018852 0.068307 -0.078513 73 0.000910 -0.001118 -0.053481 74 -0.003818 0.013262 -0.010478 75 -0.006244 0.001614 -0.034026 76 0.000704 0.013666 0.006077 77 0.009737 0.001678 -0.039219 78 0.005956 0.014028 -0.003407 79 0.001897 0.007375 0.022599 80 0.000944 -0.015015 0.017173 81 0.003513 0.015324 -0.003803 82 0.004887 -0.013343 0.015139 83 -0.002704 0.015251 0.004365 84 -0.003757 -0.017290 0.025496 85 -0.004482 0.033059 0.100696 86 -0.002059 0.039920 0.077433 87 -0.002583 0.034701 0.092361 88 -0.004012 0.041592 0.076955 89 0.005039 0.030871 0.107437 90 0.003145 0.038414 0.080818 91 -0.006420 -0.025895 -0.102497 92 -0.001897 -0.010696 -0.108656 93 0.001259 -0.028098 -0.104340 94 0.002139 -0.007628 -0.106058 95 0.004206 -0.028298 -0.112063 96 -0.000836 -0.005561 -0.106173 97 0.000361 0.023694 0.155150 98 0.001141 0.019761 0.160369 99 0.001088 0.023309 0.152740 100 0.000930 0.020585 0.159707 101 -0.000925 0.022229 0.152811 102 -0.000585 0.020266 0.160435 103 0.001991 -0.015113 0.014820 104 0.001901 -0.021248 0.015392 105 -0.002437 -0.014827 0.015605 106 -0.001210 -0.019534 0.014178 107 0.000882 -0.013734 0.016740 108 0.000479 -0.018774 0.017324 109 0.001149 -0.169954 -0.168255 110 0.000667 -0.169401 -0.172305 111 -0.001333 -0.169103 -0.168444 112 -0.000752 -0.168732 -0.171809 113 -0.000889 -0.168106 -0.168399 114 -0.000843 -0.170252 -0.171851 115 -0.001514 0.067508 -0.202369 116 -0.001696 0.071717 -0.203483 117 0.000765 0.067219 -0.201327 118 -0.000011 0.069887 -0.204639 119 0.000433 0.065229 -0.204491 120 -0.000145 0.071083 -0.203312 121 -0.000504 0.067595 -0.342132 122 -0.000371 0.066157 -0.338855 123 -0.000017 0.068570 -0.337013 124 0.000249 0.067088 -0.335752 125 0.000362 0.067000 -0.350071 126 0.000318 0.064792 -0.350210 127 -0.000073 -0.029892 -0.205349 128 -0.000009 -0.030589 -0.207586 129 0.000031 -0.030744 -0.210292 130 -0.000039 -0.031063 -0.209770 131 0.000052 -0.028762 -0.197043 132 -0.000018 -0.028983 -0.195976 133 -0.453582 -0.273166 -0.013235 ---------------------------------------- Tot 0.081110 -0.423186 -1.809524 ---------------------------------------- Max 0.575050 Res 0.101442 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.453582 constrained Stress-tensor-Voigt (kbar): -19.61 -19.17 -9.89 -0.03 -0.42 0.07 (Free)E + p*V (eV/cell) -117927.5736 Target enthalpy (eV/cell) -117981.2586 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.762 1.816 -0.021 1.734 1.746 1.740 -0.096 -0.084 -0.103 0.007 0.005 0.004 0.006 0.008 2 6.751 1.846 -0.027 1.662 1.908 1.623 -0.078 -0.139 -0.073 0.007 0.006 0.004 0.006 0.006 3 6.740 1.846 -0.026 1.643 1.896 1.642 -0.075 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 4 6.750 1.864 -0.033 1.637 1.866 1.667 -0.077 -0.132 -0.074 0.006 0.007 0.006 0.007 0.006 5 6.740 1.846 -0.026 1.642 1.897 1.642 -0.074 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 6 6.748 1.864 -0.033 1.633 1.865 1.669 -0.077 -0.132 -0.073 0.006 0.007 0.006 0.007 0.006 7 6.753 1.847 -0.027 1.626 1.912 1.658 -0.075 -0.141 -0.075 0.007 0.006 0.004 0.006 0.006 8 6.737 1.847 -0.025 1.630 1.890 1.651 -0.075 -0.135 -0.075 0.007 0.006 0.004 0.006 0.007 9 6.748 1.812 -0.017 1.730 1.742 1.727 -0.093 -0.083 -0.098 0.006 0.004 0.003 0.006 0.007 10 6.749 1.846 -0.027 1.662 1.906 1.622 -0.078 -0.139 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.752 1.861 -0.032 1.662 1.882 1.632 -0.072 -0.134 -0.078 0.006 0.006 0.005 0.007 0.007 12 6.777 1.819 -0.025 1.754 1.749 1.740 -0.110 -0.086 -0.095 0.009 0.007 0.004 0.004 0.006 25 6.793 1.858 -0.040 1.759 1.738 1.749 -0.102 -0.104 -0.098 0.006 0.007 0.006 0.007 0.006 26 6.797 1.859 -0.040 1.750 1.755 1.747 -0.100 -0.108 -0.100 0.006 0.008 0.006 0.008 0.007 27 6.797 1.858 -0.040 1.760 1.743 1.749 -0.102 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.798 1.859 -0.041 1.751 1.756 1.748 -0.100 -0.108 -0.100 0.006 0.008 0.006 0.008 0.007 29 6.834 1.859 -0.047 1.786 1.750 1.771 -0.111 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.796 1.858 -0.040 1.755 1.740 1.756 -0.100 -0.105 -0.102 0.006 0.007 0.006 0.008 0.006 31 6.792 1.859 -0.040 1.749 1.754 1.739 -0.099 -0.108 -0.097 0.006 0.008 0.006 0.007 0.006 32 6.826 1.859 -0.045 1.775 1.743 1.777 -0.107 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.791 1.859 -0.040 1.749 1.754 1.739 -0.099 -0.108 -0.096 0.006 0.008 0.006 0.007 0.006 34 6.828 1.861 -0.046 1.778 1.744 1.775 -0.108 -0.101 -0.109 0.007 0.008 0.006 0.008 0.007 35 6.801 1.860 -0.042 1.755 1.751 1.751 -0.101 -0.108 -0.099 0.007 0.008 0.005 0.008 0.006 36 6.791 1.859 -0.040 1.742 1.753 1.746 -0.098 -0.107 -0.098 0.006 0.008 0.006 0.007 0.006 49 6.815 1.855 -0.041 1.762 1.753 1.763 -0.103 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 50 6.819 1.855 -0.042 1.769 1.752 1.763 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.829 1.854 -0.042 1.772 1.761 1.768 -0.106 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.817 1.855 -0.041 1.767 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.828 1.854 -0.042 1.771 1.760 1.768 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.817 1.855 -0.041 1.767 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.812 1.856 -0.041 1.757 1.757 1.759 -0.101 -0.108 -0.101 0.007 0.008 0.006 0.008 0.007 56 6.825 1.856 -0.043 1.767 1.760 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.812 1.855 -0.041 1.758 1.756 1.760 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.825 1.856 -0.043 1.767 1.760 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.825 1.856 -0.043 1.766 1.761 1.765 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.832 1.855 -0.043 1.769 1.763 1.772 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.160 0.362 0.221 1.970 1.979 1.970 1.980 1.961 0.009 0.007 0.009 0.006 0.009 0.232 0.231 0.213 14 11.136 0.307 0.260 1.955 1.973 1.964 1.972 1.951 0.010 0.009 0.011 0.010 0.011 0.232 0.237 0.235 15 11.154 0.356 0.222 1.970 1.979 1.969 1.980 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.231 0.215 16 11.136 0.304 0.262 1.955 1.973 1.964 1.972 1.950 0.010 0.009 0.011 0.010 0.010 0.232 0.238 0.236 17 11.143 0.296 0.295 1.979 1.967 1.969 1.982 1.968 0.007 0.007 0.008 0.006 0.004 0.223 0.231 0.201 18 11.147 0.335 0.236 1.957 1.981 1.969 1.977 1.969 0.008 0.006 0.010 0.008 0.009 0.204 0.234 0.244 19 11.143 0.327 0.247 1.949 1.975 1.965 1.976 1.959 0.010 0.009 0.011 0.008 0.011 0.233 0.234 0.229 20 11.151 0.291 0.304 1.971 1.977 1.969 1.970 1.976 0.004 0.007 0.009 0.007 0.006 0.210 0.231 0.220 21 11.143 0.327 0.247 1.949 1.975 1.965 1.976 1.959 0.010 0.009 0.011 0.008 0.011 0.233 0.234 0.229 22 11.153 0.293 0.304 1.972 1.977 1.968 1.970 1.976 0.004 0.007 0.009 0.008 0.006 0.208 0.230 0.222 23 11.130 0.317 0.250 1.955 1.973 1.960 1.974 1.954 0.011 0.009 0.011 0.009 0.011 0.231 0.234 0.231 24 11.161 0.327 0.251 1.965 1.974 1.969 1.977 1.949 0.009 0.008 0.010 0.007 0.009 0.234 0.236 0.236 37 11.200 0.388 0.210 1.976 1.979 1.974 1.978 1.973 0.006 0.005 0.007 0.006 0.006 0.232 0.226 0.235 38 11.179 0.360 0.223 1.974 1.979 1.972 1.979 1.974 0.006 0.005 0.008 0.005 0.006 0.233 0.225 0.231 39 11.165 0.334 0.235 1.976 1.979 1.973 1.979 1.974 0.006 0.005 0.006 0.005 0.006 0.228 0.227 0.231 40 11.192 0.378 0.214 1.974 1.979 1.973 1.979 1.975 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.230 41 11.167 0.334 0.236 1.976 1.979 1.973 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.228 0.232 42 11.193 0.377 0.215 1.974 1.979 1.973 1.979 1.975 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.231 43 11.196 0.386 0.211 1.974 1.979 1.974 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.230 0.223 0.236 44 11.187 0.345 0.236 1.976 1.978 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.234 0.231 0.233 45 11.182 0.348 0.233 1.974 1.979 1.973 1.978 1.976 0.006 0.005 0.007 0.005 0.006 0.228 0.229 0.237 46 11.167 0.330 0.239 1.976 1.978 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.005 0.232 0.228 0.230 47 11.194 0.383 0.212 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 48 11.185 0.341 0.238 1.975 1.979 1.972 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.231 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 11.173 0.326 0.241 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.232 0.233 63 11.170 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 64 11.163 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.230 0.228 0.232 65 11.170 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 66 11.160 0.318 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.226 0.231 67 11.167 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.227 0.229 68 11.177 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.230 0.231 69 11.176 0.345 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.229 70 11.173 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 71 11.176 0.345 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.229 72 11.172 0.342 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 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 0.503 0.035 0.201 0.233 0.210 0.114 0.073 0.113 0.139 0.103 0.071 0.106 0.141 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1385 MB siesta: ============================== Begin CG move = 48 ============================== outcoor: Atomic coordinates (fractional): 0.46341425 0.42762721 0.38036069 1 1 O 0.48342523 0.91180208 0.37672800 1 2 O 0.98736303 0.17038933 0.37587112 1 3 O 0.98099209 0.67296622 0.37892380 1 4 O 0.64789891 0.17013750 0.37601164 1 5 O 0.65314366 0.67289853 0.37969266 1 6 O 0.81725371 0.42080829 0.37833267 1 7 O 0.81719227 0.92328726 0.37493740 1 8 O 0.16796352 0.42851097 0.37940021 1 9 O 0.15156070 0.91145375 0.37666587 1 10 O 0.31743567 0.15793687 0.37879581 1 11 O 0.31661574 0.64913998 0.38028666 1 12 O 0.65088053 0.33801711 0.36837825 2 13 Zn 0.65275173 0.83671872 0.36634503 2 14 Zn 0.98407967 0.33832528 0.36809055 2 15 Zn 0.98168478 0.83723825 0.36623195 2 16 Zn 0.31749876 0.30852125 0.36162195 2 17 Zn 0.31773517 0.82916124 0.36784436 2 18 Zn 0.48530822 0.07850725 0.36748624 2 19 Zn 0.50659156 0.59746699 0.36127502 2 20 Zn 0.14987994 0.07838300 0.36741306 2 21 Zn 0.12995509 0.60466849 0.35990073 2 22 Zn 0.81763932 0.08989558 0.36583607 2 23 Zn 0.81702086 0.58761430 0.36823291 2 24 Zn 0.64886153 0.33178454 0.32480826 1 25 O 0.65049861 0.82801084 0.32299183 1 26 O 0.98592309 0.33257340 0.32463889 1 27 O 0.98444141 0.82806041 0.32292548 1 28 O 0.31746309 0.32948468 0.32149510 1 29 O 0.31754625 0.82628917 0.32448964 1 30 O 0.48346140 0.08052351 0.32301708 1 31 O 0.48314132 0.58070837 0.32118254 1 32 O 0.15182772 0.08053187 0.32296877 1 33 O 0.14926135 0.58247455 0.32020295 1 34 O 0.81767760 0.08193502 0.32239145 1 35 O 0.81451093 0.57986700 0.32394373 1 36 O 0.81738021 0.41218571 0.31004355 2 37 Zn 0.81754139 0.91331645 0.30962633 2 38 Zn 0.14909722 0.41215421 0.30885868 2 39 Zn 0.15159263 0.91252424 0.30973858 2 40 Zn 0.48619746 0.41171234 0.30881262 2 41 Zn 0.48358796 0.91266776 0.30977451 2 42 Zn 0.65006762 0.16420206 0.30931325 2 43 Zn 0.65322336 0.66351399 0.30768397 2 44 Zn 0.31769430 0.16048703 0.30772290 2 45 Zn 0.31759818 0.66628740 0.30734356 2 46 Zn 0.98520350 0.16466728 0.30938001 2 47 Zn 0.97452097 0.66351610 0.30776083 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 0.31490871 0.50139524 0.39139981 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 -7.3978 D Electric field for dipole correction = 0.000000 -0.000000 0.002045 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.1899 -117981.1700 -117981.2458 0.0311 -5.0851 Dipole moment in unit cell = -0.0000 0.0000 -7.9913 D Electric field for dipole correction = 0.000000 -0.000000 0.002209 Ry/Bohr/e siesta: 2 -117981.6756 -117981.1526 -117981.2293 0.9790 -4.8463 Dipole moment in unit cell = -0.0000 0.0000 -7.4186 D Electric field for dipole correction = 0.000000 -0.000000 0.002051 Ry/Bohr/e siesta: 3 -117981.1890 -117981.1704 -117981.2527 0.0296 -5.0837 Dipole moment in unit cell = -0.0000 0.0000 -7.4274 D Electric field for dipole correction = 0.000000 -0.000000 0.002053 Ry/Bohr/e siesta: 4 -117981.1890 -117981.1709 -117981.2468 0.0285 -5.0830 Dipole moment in unit cell = -0.0000 0.0000 -7.3959 D Electric field for dipole correction = 0.000000 -0.000000 0.002044 Ry/Bohr/e siesta: 5 -117981.1888 -117981.1735 -117981.2492 0.0243 -5.0861 Dipole moment in unit cell = -0.0000 0.0000 -7.3736 D Electric field for dipole correction = 0.000000 -0.000000 0.002038 Ry/Bohr/e siesta: 6 -117981.1890 -117981.1764 -117981.2523 0.0197 -5.0880 Dipole moment in unit cell = -0.0000 0.0000 -7.4152 D Electric field for dipole correction = 0.000000 -0.000000 0.002050 Ry/Bohr/e siesta: 7 -117981.1899 -117981.1821 -117981.2582 0.0085 -5.0815 Dipole moment in unit cell = -0.0000 0.0000 -7.4084 D Electric field for dipole correction = 0.000000 -0.000000 0.002048 Ry/Bohr/e siesta: 8 -117981.1897 -117981.1826 -117981.2574 0.0076 -5.0820 Dipole moment in unit cell = -0.0000 0.0000 -7.3780 D Electric field for dipole correction = 0.000000 -0.000000 0.002039 Ry/Bohr/e siesta: 9 -117981.1892 -117981.1857 -117981.2607 0.0032 -5.0834 Dipole moment in unit cell = -0.0000 0.0000 -7.3884 D Electric field for dipole correction = 0.000000 -0.000000 0.002042 Ry/Bohr/e siesta: 10 -117981.1891 -117981.1861 -117981.2620 0.0023 -5.0824 Dipole moment in unit cell = -0.0000 0.0000 -7.3909 D Electric field for dipole correction = 0.000000 -0.000000 0.002043 Ry/Bohr/e siesta: 11 -117981.1890 -117981.1872 -117981.2628 0.0021 -5.0820 Dipole moment in unit cell = -0.0000 0.0000 -7.3927 D Electric field for dipole correction = 0.000000 -0.000000 0.002043 Ry/Bohr/e siesta: 12 -117981.1887 -117981.1875 -117981.2631 0.0009 -5.0823 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: 13 -117981.1887 -117981.1876 -117981.2633 0.0007 -5.0823 Dipole moment in unit cell = -0.0000 0.0000 -7.3977 D Electric field for dipole correction = 0.000000 -0.000000 0.002045 Ry/Bohr/e siesta: 14 -117981.1886 -117981.1878 -117981.2636 0.0010 -5.0825 Dipole moment in unit cell = -0.0000 0.0000 -7.3981 D Electric field for dipole correction = 0.000000 -0.000000 0.002045 Ry/Bohr/e siesta: 15 -117981.1886 -117981.1880 -117981.2637 0.0006 -5.0827 Dipole moment in unit cell = -0.0000 0.0000 -7.3981 D Electric field for dipole correction = 0.000000 -0.000000 0.002045 Ry/Bohr/e siesta: 16 -117981.1885 -117981.1880 -117981.2638 0.0006 -5.0829 Dipole moment in unit cell = -0.0000 0.0000 -7.3988 D Electric field for dipole correction = 0.000000 -0.000000 0.002045 Ry/Bohr/e siesta: 17 -117981.1885 -117981.1881 -117981.2639 0.0004 -5.0831 Dipole moment in unit cell = -0.0000 0.0000 -7.3990 D Electric field for dipole correction = 0.000000 -0.000000 0.002045 Ry/Bohr/e siesta: E_KS(eV) = -117981.1881 siesta: Atomic forces (eV/Ang): 1 0.107991 -0.012997 -0.019357 2 -0.011760 -0.001117 0.009381 3 0.003106 -0.027087 0.008593 4 0.038800 -0.009041 0.015579 5 -0.017791 -0.014629 0.005383 6 0.008354 -0.004222 -0.003710 7 -0.001119 0.056174 -0.023466 8 0.004571 -0.036631 0.003405 9 0.080171 0.067957 0.018540 10 0.005890 0.025212 -0.003364 11 0.013421 0.024895 0.045234 12 0.032472 0.055265 -0.032911 13 0.016185 -0.014866 -0.032191 14 0.009226 -0.027556 0.034249 15 0.008250 0.002676 -0.006428 16 0.000408 0.012183 0.010703 17 -0.022153 0.054539 -0.008866 18 0.010838 -0.053448 0.010557 19 -0.022866 -0.004387 -0.002306 20 0.010925 -0.008138 -0.022241 21 0.032296 -0.008029 0.013571 22 -0.036404 -0.022696 -0.010314 23 -0.000436 -0.014105 -0.011074 24 0.007450 0.041143 -0.026412 25 -0.013048 -0.005646 -0.020350 26 0.000284 -0.004494 -0.005576 27 0.017237 -0.020267 -0.023780 28 0.002440 -0.003008 0.000522 29 0.007821 0.006617 -0.041189 30 0.003340 -0.003384 -0.004818 31 -0.006874 0.007803 0.030961 32 -0.004381 0.016603 0.016799 33 0.002965 0.000819 0.036911 34 0.030303 0.000957 -0.079168 35 -0.001979 -0.020133 -0.029080 36 0.026211 0.007991 -0.032302 37 -0.008057 0.009296 0.013317 38 -0.002604 -0.021122 -0.013944 39 0.010710 -0.005078 0.003387 40 0.003045 0.007214 0.013328 41 -0.003835 0.020039 0.015980 42 0.003094 0.000226 0.016013 43 -0.000923 -0.008395 -0.008930 44 -0.015489 -0.006536 0.000882 45 -0.002851 0.001170 0.020884 46 0.009577 0.055689 0.005567 47 0.005975 -0.014256 -0.013011 48 0.005163 -0.006499 -0.031478 49 -0.008256 0.011226 0.538720 50 -0.007584 -0.065006 0.270649 51 0.007964 0.000529 0.080434 52 0.062585 -0.053553 0.366872 53 0.004805 0.017770 0.094744 54 -0.056851 -0.065190 0.378460 55 -0.040896 0.069352 0.572735 56 0.009695 -0.022218 0.201987 57 0.031203 0.063978 0.500253 58 -0.068260 -0.024820 0.106408 59 0.003427 0.021560 0.164995 60 0.028539 0.019396 0.020965 61 -0.009687 0.038777 0.124389 62 -0.002106 -0.044968 -0.055335 63 0.075840 0.014350 0.053664 64 0.010432 -0.010468 -0.027452 65 -0.057795 0.008212 0.062694 66 -0.018075 -0.012549 0.038050 67 -0.017029 -0.041191 -0.102492 68 -0.005050 0.057532 -0.136950 69 -0.022518 -0.091053 -0.092066 70 -0.010472 0.051599 -0.066212 71 0.041543 -0.094857 -0.107859 72 0.020577 0.071233 -0.079053 73 0.000770 -0.000771 -0.053964 74 -0.004402 0.012763 -0.009313 75 -0.006180 0.001852 -0.033793 76 0.001434 0.012734 0.006947 77 0.009886 0.001835 -0.039084 78 0.005563 0.013814 -0.004771 79 0.002769 0.007576 0.023813 80 0.001071 -0.014749 0.016693 81 0.002835 0.015565 -0.003547 82 0.004898 -0.013413 0.014808 83 -0.002887 0.015863 0.005968 84 -0.003843 -0.017817 0.025605 85 -0.004636 0.032889 0.100774 86 -0.001337 0.040079 0.077543 87 -0.002674 0.034326 0.092025 88 -0.004691 0.041755 0.077561 89 0.005272 0.030272 0.107342 90 0.003111 0.038802 0.080259 91 -0.006700 -0.025243 -0.102367 92 -0.001882 -0.010908 -0.108656 93 0.001690 -0.028121 -0.104968 94 0.002311 -0.007512 -0.105846 95 0.004044 -0.028154 -0.112965 96 -0.001024 -0.005721 -0.106236 97 0.000369 0.023770 0.155343 98 0.001260 0.019728 0.160395 99 0.001118 0.023344 0.152783 100 0.000787 0.020559 0.159695 101 -0.000986 0.022355 0.152962 102 -0.000605 0.020199 0.160634 103 0.001926 -0.015133 0.015017 104 0.001850 -0.021234 0.015390 105 -0.002404 -0.014886 0.015847 106 -0.001182 -0.019492 0.014224 107 0.000920 -0.013854 0.016770 108 0.000507 -0.018719 0.017366 109 0.001156 -0.170022 -0.168329 110 0.000611 -0.169309 -0.172403 111 -0.001371 -0.169173 -0.168529 112 -0.000774 -0.168696 -0.171759 113 -0.000849 -0.168185 -0.168403 114 -0.000767 -0.170176 -0.171950 115 -0.001462 0.067473 -0.202385 116 -0.001686 0.071735 -0.203484 117 0.000784 0.067167 -0.201419 118 0.000003 0.069953 -0.204694 119 0.000364 0.065226 -0.204576 120 -0.000170 0.071103 -0.203324 121 -0.000500 0.067617 -0.342121 122 -0.000342 0.066132 -0.338856 123 -0.000032 0.068591 -0.337003 124 0.000219 0.067048 -0.335762 125 0.000373 0.067008 -0.350084 126 0.000325 0.064781 -0.350214 127 -0.000074 -0.029887 -0.205347 128 -0.000005 -0.030589 -0.207582 129 0.000031 -0.030742 -0.210292 130 -0.000043 -0.031065 -0.209768 131 0.000052 -0.028763 -0.197043 132 -0.000018 -0.028987 -0.195970 133 -0.136181 -0.098194 0.004795 ---------------------------------------- Tot 0.186581 -0.289257 -1.884169 ---------------------------------------- Max 0.572735 Res 0.093648 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.136181 constrained Stress-tensor-Voigt (kbar): -19.66 -19.13 -9.83 -0.09 -0.45 0.02 (Free)E + p*V (eV/cell) -117927.6369 Target enthalpy (eV/cell) -117981.2639 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 1.816 -0.020 1.733 1.747 1.736 -0.096 -0.084 -0.102 0.007 0.005 0.004 0.006 0.008 2 6.750 1.846 -0.027 1.662 1.906 1.622 -0.078 -0.139 -0.073 0.007 0.006 0.004 0.006 0.006 3 6.740 1.846 -0.026 1.643 1.896 1.641 -0.075 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 4 6.752 1.863 -0.033 1.639 1.867 1.667 -0.078 -0.132 -0.073 0.006 0.007 0.006 0.007 0.006 5 6.741 1.846 -0.026 1.642 1.898 1.641 -0.074 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 6 6.747 1.864 -0.033 1.632 1.864 1.669 -0.076 -0.131 -0.073 0.006 0.007 0.006 0.007 0.006 7 6.753 1.847 -0.028 1.627 1.913 1.658 -0.076 -0.141 -0.075 0.007 0.006 0.004 0.006 0.006 8 6.738 1.847 -0.025 1.630 1.891 1.651 -0.075 -0.135 -0.075 0.007 0.006 0.004 0.006 0.007 9 6.754 1.813 -0.019 1.733 1.742 1.733 -0.094 -0.083 -0.100 0.006 0.004 0.003 0.006 0.008 10 6.749 1.846 -0.027 1.663 1.905 1.622 -0.078 -0.139 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.751 1.861 -0.032 1.661 1.882 1.632 -0.071 -0.134 -0.078 0.006 0.006 0.005 0.007 0.007 12 6.773 1.818 -0.024 1.750 1.748 1.740 -0.108 -0.086 -0.095 0.009 0.007 0.004 0.004 0.006 25 6.793 1.858 -0.040 1.759 1.738 1.749 -0.102 -0.104 -0.098 0.006 0.007 0.006 0.007 0.006 26 6.797 1.859 -0.041 1.750 1.755 1.747 -0.100 -0.108 -0.100 0.006 0.008 0.006 0.008 0.007 27 6.797 1.858 -0.040 1.760 1.743 1.749 -0.102 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.798 1.859 -0.041 1.751 1.756 1.747 -0.101 -0.108 -0.100 0.006 0.008 0.006 0.008 0.007 29 6.832 1.859 -0.046 1.785 1.749 1.770 -0.111 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.795 1.858 -0.040 1.755 1.739 1.755 -0.100 -0.105 -0.102 0.006 0.007 0.006 0.008 0.006 31 6.792 1.859 -0.040 1.749 1.754 1.739 -0.099 -0.108 -0.097 0.006 0.008 0.006 0.007 0.006 32 6.826 1.859 -0.045 1.776 1.742 1.776 -0.108 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.792 1.859 -0.040 1.749 1.754 1.739 -0.099 -0.108 -0.097 0.006 0.008 0.006 0.007 0.006 34 6.828 1.861 -0.046 1.778 1.744 1.774 -0.108 -0.101 -0.109 0.007 0.008 0.006 0.008 0.007 35 6.801 1.860 -0.042 1.754 1.751 1.751 -0.101 -0.108 -0.099 0.007 0.008 0.005 0.008 0.006 36 6.791 1.859 -0.040 1.741 1.754 1.746 -0.098 -0.107 -0.098 0.006 0.008 0.006 0.007 0.006 49 6.815 1.855 -0.041 1.762 1.753 1.763 -0.103 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 50 6.819 1.855 -0.042 1.769 1.752 1.763 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.829 1.854 -0.042 1.771 1.761 1.768 -0.106 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.817 1.855 -0.041 1.768 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.829 1.854 -0.042 1.771 1.760 1.769 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.817 1.855 -0.041 1.767 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.812 1.856 -0.041 1.757 1.757 1.759 -0.101 -0.108 -0.101 0.007 0.008 0.006 0.008 0.007 56 6.825 1.856 -0.043 1.767 1.760 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.812 1.855 -0.041 1.758 1.756 1.760 -0.101 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.825 1.856 -0.043 1.767 1.760 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.825 1.856 -0.043 1.767 1.761 1.765 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.831 1.855 -0.043 1.769 1.763 1.771 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.160 0.361 0.222 1.970 1.979 1.970 1.980 1.961 0.009 0.007 0.009 0.006 0.009 0.232 0.231 0.213 14 11.136 0.307 0.260 1.955 1.973 1.964 1.972 1.951 0.010 0.009 0.011 0.010 0.011 0.232 0.237 0.235 15 11.155 0.357 0.221 1.970 1.979 1.969 1.980 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.231 0.215 16 11.136 0.304 0.262 1.955 1.973 1.964 1.972 1.950 0.010 0.009 0.011 0.010 0.010 0.232 0.238 0.236 17 11.145 0.300 0.293 1.979 1.968 1.969 1.982 1.968 0.007 0.007 0.008 0.006 0.004 0.223 0.231 0.201 18 11.147 0.334 0.237 1.956 1.981 1.969 1.977 1.969 0.008 0.006 0.010 0.008 0.009 0.205 0.234 0.244 19 11.142 0.326 0.248 1.949 1.975 1.965 1.976 1.959 0.010 0.009 0.011 0.008 0.011 0.233 0.234 0.229 20 11.152 0.294 0.302 1.971 1.977 1.969 1.970 1.976 0.004 0.007 0.009 0.007 0.006 0.210 0.231 0.220 21 11.143 0.327 0.248 1.949 1.975 1.965 1.976 1.959 0.010 0.009 0.011 0.008 0.011 0.233 0.234 0.229 22 11.152 0.292 0.305 1.972 1.977 1.968 1.970 1.976 0.004 0.007 0.009 0.008 0.006 0.208 0.230 0.222 23 11.130 0.318 0.250 1.955 1.973 1.960 1.974 1.954 0.011 0.009 0.011 0.009 0.011 0.230 0.234 0.231 24 11.162 0.328 0.250 1.965 1.974 1.969 1.977 1.949 0.009 0.008 0.010 0.007 0.009 0.234 0.235 0.236 37 11.200 0.387 0.210 1.976 1.979 1.974 1.978 1.973 0.006 0.005 0.007 0.006 0.006 0.232 0.226 0.235 38 11.180 0.360 0.223 1.974 1.979 1.972 1.979 1.974 0.006 0.005 0.008 0.005 0.006 0.233 0.225 0.231 39 11.165 0.334 0.235 1.976 1.979 1.973 1.979 1.974 0.006 0.005 0.006 0.005 0.006 0.228 0.227 0.231 40 11.191 0.377 0.215 1.974 1.979 1.972 1.979 1.974 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.231 41 11.168 0.335 0.235 1.976 1.979 1.973 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.228 0.232 42 11.192 0.376 0.216 1.974 1.979 1.973 1.979 1.974 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.231 43 11.196 0.386 0.211 1.974 1.979 1.974 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.230 0.223 0.236 44 11.187 0.345 0.236 1.976 1.978 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.234 0.231 0.233 45 11.182 0.348 0.233 1.974 1.979 1.973 1.978 1.976 0.006 0.005 0.007 0.005 0.006 0.228 0.229 0.237 46 11.167 0.330 0.239 1.975 1.979 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.005 0.232 0.228 0.230 47 11.194 0.383 0.212 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.230 0.223 0.235 48 11.185 0.342 0.238 1.975 1.979 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.231 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 11.173 0.326 0.241 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.232 0.233 63 11.170 0.327 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 64 11.163 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.230 0.228 0.232 65 11.170 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 66 11.160 0.318 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.226 0.232 67 11.167 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.227 0.229 68 11.177 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.230 0.231 69 11.176 0.345 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.229 70 11.172 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 71 11.176 0.344 0.230 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.229 72 11.172 0.342 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.200 0.221 Species: H Atom Qatom Qorb 1s 1s 1Ppy 1Ppz 1Ppx 127 1.097 0.413 0.486 0.059 0.077 0.061 128 1.097 0.413 0.486 0.059 0.077 0.061 129 1.097 0.413 0.486 0.059 0.077 0.061 130 1.097 0.413 0.486 0.059 0.077 0.061 131 1.096 0.413 0.486 0.059 0.077 0.061 132 1.096 0.413 0.486 0.059 0.077 0.061 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 133 2.044 0.503 0.035 0.201 0.233 0.210 0.115 0.073 0.112 0.139 0.104 0.071 0.107 0.142 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 18. Mean atomic displacement = 0.0045 * Maximum dynamic memory allocated = 1388 MB siesta: ============================== Begin CG move = 49 ============================== outcoor: Atomic coordinates (fractional): 0.46401049 0.42739758 0.38026322 1 1 O 0.48344658 0.91190585 0.37674273 1 2 O 0.98723412 0.17039467 0.37587264 1 3 O 0.98148524 0.67294907 0.37896618 1 4 O 0.64813705 0.17012721 0.37601940 1 5 O 0.65330226 0.67273890 0.37970143 1 6 O 0.81732468 0.42134219 0.37828465 1 7 O 0.81714834 0.92301325 0.37494661 1 8 O 0.16836056 0.42864922 0.37939755 1 9 O 0.15155890 0.91157243 0.37665008 1 10 O 0.31738595 0.15839124 0.37886943 1 11 O 0.31726594 0.64914123 0.38013290 1 12 O 0.65107511 0.33805287 0.36831960 2 13 Zn 0.65269141 0.83650644 0.36641267 2 14 Zn 0.98411766 0.33841127 0.36805636 2 15 Zn 0.98177590 0.83724945 0.36625749 2 16 Zn 0.31740047 0.30873243 0.36153466 2 17 Zn 0.31781825 0.82899365 0.36786973 2 18 Zn 0.48521587 0.07854084 0.36753960 2 19 Zn 0.50670120 0.59765241 0.36126865 2 20 Zn 0.15001472 0.07861104 0.36751294 2 21 Zn 0.13002094 0.60450217 0.35982430 2 22 Zn 0.81763713 0.08973298 0.36576264 2 23 Zn 0.81715518 0.58795301 0.36818604 2 24 Zn 0.64872671 0.33172462 0.32477226 1 25 O 0.65052128 0.82795266 0.32300422 1 26 O 0.98600835 0.33240635 0.32461626 1 27 O 0.98442376 0.82799015 0.32293443 1 28 O 0.31757602 0.32944595 0.32147701 1 29 O 0.31757964 0.82623762 0.32450440 1 30 O 0.48338956 0.08063440 0.32311250 1 31 O 0.48334466 0.58072820 0.32122437 1 32 O 0.15188125 0.08055259 0.32307941 1 33 O 0.14955449 0.58247847 0.32006928 1 34 O 0.81770903 0.08174750 0.32233617 1 35 O 0.81472487 0.57993683 0.32392563 1 36 O 0.81738189 0.41221821 0.31009503 2 37 Zn 0.81756442 0.91310100 0.30959208 2 38 Zn 0.14933447 0.41207346 0.30885471 2 39 Zn 0.15163776 0.91255202 0.30977793 2 40 Zn 0.48603041 0.41188659 0.30888755 2 41 Zn 0.48358832 0.91272049 0.30981663 2 42 Zn 0.65003062 0.16406614 0.30930103 2 43 Zn 0.65327600 0.66345873 0.30770539 2 44 Zn 0.31765364 0.16048298 0.30777886 2 45 Zn 0.31784753 0.66684000 0.30732070 2 46 Zn 0.98527985 0.16448419 0.30936703 2 47 Zn 0.97464080 0.66352339 0.30771604 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 0.31484706 0.50099366 0.39137693 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 -7.3057 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 -117981.1927 -117981.1917 -117981.2675 0.0251 -5.0872 Dipole moment in unit cell = -0.0000 0.0000 -9.4982 D Electric field for dipole correction = 0.000000 -0.000000 0.002625 Ry/Bohr/e siesta: 2 -117981.4758 -117981.1420 -117981.2194 0.3377 -4.7406 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: 3 -117981.1936 -117981.1904 -117981.2651 0.0236 -5.0754 Dipole moment in unit cell = -0.0000 0.0000 -7.4063 D Electric field for dipole correction = 0.000000 -0.000000 0.002047 Ry/Bohr/e siesta: 4 -117981.1933 -117981.1906 -117981.2653 0.0235 -5.0772 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: 5 -117981.1922 -117981.1910 -117981.2661 0.0196 -5.0807 Dipole moment in unit cell = -0.0000 0.0000 -7.3713 D Electric field for dipole correction = 0.000000 -0.000000 0.002037 Ry/Bohr/e siesta: 6 -117981.1920 -117981.1912 -117981.2672 0.0183 -5.0818 Dipole moment in unit cell = -0.0000 0.0000 -7.4200 D Electric field for dipole correction = 0.000000 -0.000000 0.002051 Ry/Bohr/e siesta: 7 -117981.1922 -117981.1906 -117981.2670 0.0067 -5.0799 Dipole moment in unit cell = -0.0000 0.0000 -7.3865 D Electric field for dipole correction = 0.000000 -0.000000 0.002042 Ry/Bohr/e siesta: 8 -117981.1919 -117981.1910 -117981.2667 0.0039 -5.0842 Dipole moment in unit cell = -0.0000 0.0000 -7.4044 D Electric field for dipole correction = 0.000000 -0.000000 0.002047 Ry/Bohr/e siesta: 9 -117981.1922 -117981.1909 -117981.2671 0.0029 -5.0825 Dipole moment in unit cell = -0.0000 0.0000 -7.3959 D Electric field for dipole correction = 0.000000 -0.000000 0.002044 Ry/Bohr/e siesta: 10 -117981.1920 -117981.1912 -117981.2669 0.0020 -5.0832 Dipole moment in unit cell = -0.0000 0.0000 -7.3932 D Electric field for dipole correction = 0.000000 -0.000000 0.002043 Ry/Bohr/e siesta: 11 -117981.1919 -117981.1912 -117981.2671 0.0015 -5.0834 Dipole moment in unit cell = -0.0000 0.0000 -7.3897 D Electric field for dipole correction = 0.000000 -0.000000 0.002043 Ry/Bohr/e siesta: 12 -117981.1919 -117981.1913 -117981.2673 0.0005 -5.0829 Dipole moment in unit cell = -0.0000 0.0000 -7.3910 D Electric field for dipole correction = 0.000000 -0.000000 0.002043 Ry/Bohr/e siesta: 13 -117981.1919 -117981.1914 -117981.2674 0.0012 -5.0822 Dipole moment in unit cell = -0.0000 0.0000 -7.3911 D Electric field for dipole correction = 0.000000 -0.000000 0.002043 Ry/Bohr/e siesta: 14 -117981.1919 -117981.1915 -117981.2674 0.0005 -5.0817 Dipole moment in unit cell = -0.0000 0.0000 -7.3881 D Electric field for dipole correction = 0.000000 -0.000000 0.002042 Ry/Bohr/e siesta: E_KS(eV) = -117981.1916 siesta: Atomic forces (eV/Ang): 1 -0.009671 0.041705 0.022642 2 -0.018188 -0.019571 0.010318 3 -0.002255 -0.010073 0.007927 4 0.033912 -0.016324 0.009788 5 -0.030350 -0.012956 -0.002155 6 0.011593 0.012683 0.016547 7 0.013161 -0.010714 -0.025611 8 0.010520 -0.001766 0.003996 9 -0.027574 0.007506 -0.015683 10 0.033652 0.014980 -0.003867 11 0.035783 0.032002 0.040404 12 -0.011688 -0.058097 0.026270 13 0.009652 -0.027343 -0.034262 14 -0.000021 0.010975 0.039046 15 -0.019474 -0.019422 0.005469 16 0.003290 0.003427 0.010245 17 0.009349 0.003343 0.050739 18 -0.007841 0.004709 0.007818 19 -0.015968 0.022842 -0.005516 20 0.000720 -0.050949 -0.002287 21 0.015316 -0.047972 -0.007270 22 -0.035591 -0.001079 -0.030750 23 0.004607 -0.029483 0.019411 24 0.027889 0.012903 -0.027150 25 0.003854 -0.012695 -0.021436 26 -0.007320 -0.000093 0.001030 27 0.024541 -0.009936 -0.020456 28 0.013441 -0.000210 0.001516 29 -0.007792 0.007411 -0.057594 30 0.003041 0.037842 0.009653 31 -0.001028 -0.005815 0.016644 32 -0.035007 0.035355 -0.017573 33 0.001095 -0.002945 0.020539 34 0.014945 0.007791 -0.021996 35 -0.006874 -0.015272 -0.021132 36 0.024915 0.006234 -0.027492 37 -0.005428 -0.004116 0.012938 38 -0.010130 -0.002118 0.004526 39 -0.025494 0.006756 -0.009213 40 -0.011115 0.009180 0.004359 41 0.027979 -0.002967 -0.032817 42 0.015213 0.000843 0.006017 43 -0.001290 -0.001489 -0.005124 44 -0.011152 0.000917 -0.015713 45 0.001624 -0.015212 -0.012803 46 -0.007609 0.058011 0.012821 47 0.010768 -0.020516 -0.009545 48 0.004802 -0.005287 -0.023216 49 -0.006530 0.011157 0.548679 50 -0.007016 -0.066354 0.260761 51 0.007659 -0.003354 0.075469 52 0.062240 -0.052604 0.381441 53 0.003272 0.018149 0.115904 54 -0.056914 -0.063645 0.393617 55 -0.041374 0.064667 0.572590 56 0.010668 -0.020521 0.207797 57 0.033103 0.060350 0.500276 58 -0.068404 -0.021286 0.089327 59 0.002016 0.017697 0.186426 60 0.031156 0.023063 0.010209 61 -0.010238 0.039904 0.124299 62 -0.004855 -0.049148 -0.053882 63 0.073591 0.014900 0.053887 64 0.012018 -0.015593 -0.025248 65 -0.055041 0.008466 0.062068 66 -0.016250 -0.015639 0.041878 67 -0.013445 -0.039474 -0.099913 68 -0.004486 0.059240 -0.138170 69 -0.024233 -0.087278 -0.088306 70 -0.008459 0.052210 -0.067669 71 0.039646 -0.089598 -0.100739 72 0.018046 0.069045 -0.078024 73 0.000931 -0.001185 -0.053364 74 -0.003934 0.013568 -0.010576 75 -0.006112 0.001525 -0.034386 76 0.001202 0.013669 0.005202 77 0.009585 0.001599 -0.039512 78 0.005514 0.014425 -0.004831 79 0.002333 0.007101 0.021656 80 0.000957 -0.014423 0.016262 81 0.003033 0.014900 -0.004694 82 0.004771 -0.013254 0.014996 83 -0.002680 0.015073 0.004129 84 -0.003643 -0.017344 0.025338 85 -0.004306 0.033359 0.100774 86 -0.001643 0.039640 0.077613 87 -0.002592 0.034936 0.092668 88 -0.004174 0.041456 0.077865 89 0.004864 0.030940 0.107516 90 0.002898 0.038229 0.080939 91 -0.006384 -0.025679 -0.101694 92 -0.001619 -0.010808 -0.108496 93 0.001470 -0.028208 -0.104064 94 0.002122 -0.007767 -0.105964 95 0.003948 -0.028164 -0.111753 96 -0.001092 -0.005672 -0.105968 97 0.000347 0.023598 0.155034 98 0.001170 0.019813 0.160141 99 0.001063 0.023235 0.152669 100 0.000829 0.020695 0.159602 101 -0.000896 0.022191 0.152778 102 -0.000539 0.020347 0.160353 103 0.001979 -0.015104 0.014739 104 0.001915 -0.021208 0.015421 105 -0.002372 -0.014869 0.015461 106 -0.001178 -0.019492 0.014094 107 0.000878 -0.013763 0.016555 108 0.000419 -0.018704 0.017251 109 0.001115 -0.169993 -0.168270 110 0.000610 -0.169432 -0.172256 111 -0.001306 -0.169141 -0.168465 112 -0.000705 -0.168775 -0.171725 113 -0.000876 -0.168112 -0.168432 114 -0.000839 -0.170263 -0.171846 115 -0.001469 0.067547 -0.202324 116 -0.001651 0.071699 -0.203529 117 0.000734 0.067259 -0.201315 118 -0.000054 0.069876 -0.204686 119 0.000424 0.065272 -0.204441 120 -0.000144 0.071047 -0.203297 121 -0.000490 0.067641 -0.341932 122 -0.000346 0.066203 -0.338652 123 -0.000020 0.068609 -0.336804 124 0.000245 0.067140 -0.335527 125 0.000358 0.067051 -0.349871 126 0.000302 0.064852 -0.350007 127 -0.000071 -0.029928 -0.205618 128 -0.000006 -0.030628 -0.207855 129 0.000030 -0.030779 -0.210561 130 -0.000040 -0.031101 -0.210039 131 0.000051 -0.028800 -0.197313 132 -0.000020 -0.029024 -0.196244 133 0.060213 0.035634 -0.022550 ---------------------------------------- Tot 0.088080 -0.324144 -1.787131 ---------------------------------------- Max 0.572590 Res 0.093433 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.060213 constrained Stress-tensor-Voigt (kbar): -19.61 -19.13 -9.84 -0.13 -0.48 -0.00 (Free)E + p*V (eV/cell) -117927.6843 Target enthalpy (eV/cell) -117981.2675 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 1.816 -0.020 1.732 1.747 1.733 -0.095 -0.084 -0.101 0.007 0.004 0.004 0.006 0.008 2 6.751 1.846 -0.027 1.662 1.907 1.622 -0.078 -0.139 -0.073 0.007 0.006 0.004 0.006 0.006 3 6.740 1.846 -0.026 1.643 1.896 1.641 -0.075 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 4 6.751 1.864 -0.033 1.638 1.866 1.667 -0.078 -0.132 -0.073 0.006 0.007 0.006 0.007 0.006 5 6.740 1.846 -0.026 1.642 1.896 1.641 -0.074 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 6 6.748 1.864 -0.033 1.632 1.865 1.670 -0.076 -0.131 -0.073 0.006 0.007 0.006 0.007 0.006 7 6.753 1.847 -0.027 1.626 1.912 1.658 -0.075 -0.141 -0.075 0.007 0.006 0.004 0.006 0.006 8 6.738 1.847 -0.025 1.631 1.891 1.650 -0.075 -0.135 -0.075 0.007 0.006 0.004 0.006 0.007 9 6.757 1.814 -0.019 1.734 1.742 1.737 -0.094 -0.083 -0.101 0.007 0.004 0.003 0.006 0.008 10 6.749 1.846 -0.027 1.663 1.906 1.622 -0.078 -0.139 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.751 1.861 -0.032 1.661 1.882 1.632 -0.072 -0.134 -0.078 0.006 0.006 0.005 0.007 0.007 12 6.772 1.818 -0.024 1.746 1.749 1.740 -0.107 -0.086 -0.095 0.009 0.007 0.004 0.004 0.006 25 6.794 1.858 -0.040 1.759 1.739 1.749 -0.102 -0.104 -0.098 0.006 0.007 0.006 0.007 0.006 26 6.796 1.859 -0.040 1.750 1.755 1.747 -0.100 -0.108 -0.100 0.006 0.008 0.006 0.008 0.007 27 6.797 1.858 -0.040 1.760 1.743 1.749 -0.102 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.798 1.859 -0.041 1.751 1.756 1.747 -0.100 -0.108 -0.100 0.006 0.008 0.006 0.008 0.007 29 6.834 1.859 -0.047 1.785 1.750 1.771 -0.111 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.796 1.858 -0.040 1.755 1.740 1.756 -0.100 -0.105 -0.102 0.006 0.007 0.006 0.008 0.006 31 6.792 1.859 -0.040 1.749 1.754 1.739 -0.099 -0.108 -0.097 0.006 0.008 0.006 0.007 0.006 32 6.826 1.859 -0.046 1.776 1.743 1.777 -0.108 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.791 1.859 -0.040 1.749 1.754 1.739 -0.099 -0.108 -0.097 0.006 0.008 0.006 0.007 0.006 34 6.827 1.861 -0.046 1.777 1.744 1.775 -0.108 -0.101 -0.109 0.007 0.008 0.006 0.008 0.007 35 6.801 1.860 -0.042 1.754 1.751 1.751 -0.101 -0.108 -0.099 0.007 0.008 0.005 0.008 0.006 36 6.792 1.859 -0.040 1.741 1.754 1.746 -0.098 -0.107 -0.098 0.006 0.008 0.006 0.007 0.006 49 6.815 1.855 -0.041 1.762 1.753 1.763 -0.103 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 50 6.819 1.855 -0.042 1.769 1.752 1.763 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.829 1.854 -0.042 1.771 1.761 1.768 -0.106 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.817 1.855 -0.041 1.767 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.829 1.854 -0.042 1.771 1.760 1.768 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.817 1.855 -0.041 1.767 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.812 1.856 -0.041 1.757 1.757 1.759 -0.101 -0.108 -0.101 0.007 0.008 0.006 0.008 0.007 56 6.825 1.856 -0.043 1.767 1.760 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.812 1.855 -0.041 1.758 1.756 1.760 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.826 1.856 -0.043 1.767 1.761 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.824 1.856 -0.043 1.766 1.761 1.765 -0.105 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 60 6.831 1.855 -0.043 1.769 1.763 1.772 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.160 0.361 0.222 1.970 1.979 1.970 1.980 1.961 0.009 0.007 0.009 0.006 0.009 0.232 0.231 0.213 14 11.136 0.307 0.260 1.955 1.973 1.964 1.972 1.951 0.010 0.009 0.011 0.010 0.011 0.232 0.237 0.235 15 11.156 0.359 0.221 1.970 1.979 1.970 1.980 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.231 0.215 16 11.136 0.304 0.262 1.955 1.973 1.964 1.972 1.950 0.010 0.009 0.011 0.010 0.010 0.232 0.238 0.236 17 11.144 0.298 0.294 1.979 1.968 1.969 1.982 1.968 0.007 0.007 0.008 0.006 0.004 0.223 0.231 0.201 18 11.147 0.334 0.236 1.957 1.981 1.969 1.977 1.969 0.008 0.006 0.010 0.008 0.009 0.205 0.234 0.244 19 11.142 0.326 0.248 1.949 1.975 1.965 1.976 1.959 0.010 0.009 0.011 0.008 0.011 0.233 0.234 0.229 20 11.151 0.291 0.303 1.971 1.977 1.969 1.970 1.976 0.004 0.007 0.009 0.007 0.006 0.210 0.231 0.220 21 11.143 0.327 0.248 1.949 1.975 1.965 1.976 1.959 0.010 0.009 0.011 0.008 0.011 0.233 0.234 0.229 22 11.153 0.293 0.304 1.972 1.977 1.968 1.970 1.976 0.004 0.007 0.009 0.007 0.006 0.207 0.230 0.222 23 11.131 0.318 0.249 1.955 1.973 1.960 1.974 1.954 0.011 0.009 0.011 0.009 0.011 0.230 0.234 0.231 24 11.161 0.327 0.251 1.965 1.974 1.969 1.977 1.949 0.009 0.008 0.010 0.007 0.009 0.234 0.236 0.236 37 11.200 0.388 0.209 1.976 1.979 1.974 1.978 1.973 0.006 0.005 0.007 0.006 0.006 0.232 0.226 0.235 38 11.179 0.360 0.223 1.974 1.979 1.972 1.979 1.974 0.006 0.005 0.008 0.005 0.006 0.233 0.225 0.231 39 11.165 0.333 0.236 1.976 1.979 1.973 1.979 1.974 0.006 0.005 0.006 0.005 0.006 0.228 0.227 0.231 40 11.192 0.378 0.214 1.974 1.979 1.973 1.979 1.975 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.231 41 11.167 0.334 0.236 1.976 1.979 1.973 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.228 0.232 42 11.193 0.377 0.215 1.974 1.979 1.973 1.979 1.975 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.231 43 11.196 0.386 0.211 1.974 1.979 1.974 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.230 0.223 0.236 44 11.187 0.345 0.236 1.976 1.978 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.234 0.231 0.233 45 11.182 0.348 0.233 1.974 1.979 1.973 1.978 1.976 0.006 0.005 0.007 0.005 0.006 0.228 0.229 0.237 46 11.166 0.329 0.239 1.975 1.978 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.005 0.232 0.228 0.229 47 11.194 0.383 0.212 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 48 11.184 0.341 0.238 1.975 1.979 1.972 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.231 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 11.173 0.326 0.241 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.232 0.233 63 11.170 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 64 11.163 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.230 0.228 0.232 65 11.170 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 66 11.160 0.318 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.226 0.231 67 11.167 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.227 0.229 68 11.177 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.230 0.231 69 11.176 0.345 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.229 70 11.172 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 71 11.176 0.345 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.229 72 11.172 0.342 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 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 2.045 0.505 0.035 0.202 0.233 0.210 0.115 0.073 0.112 0.138 0.103 0.071 0.107 0.142 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1390 MB siesta: ============================== Begin CG move = 50 ============================== outcoor: Atomic coordinates (fractional): 0.46496448 0.42703018 0.38010728 1 1 O 0.48348074 0.91207189 0.37676630 1 2 O 0.98702786 0.17040321 0.37587508 1 3 O 0.98227428 0.67292163 0.37903400 1 4 O 0.64851806 0.17011074 0.37603183 1 5 O 0.65355602 0.67248350 0.37971547 1 6 O 0.81743824 0.42219642 0.37820782 1 7 O 0.81707804 0.92257484 0.37496134 1 8 O 0.16899583 0.42887044 0.37939331 1 9 O 0.15155601 0.91176231 0.37662482 1 10 O 0.31730640 0.15911822 0.37898722 1 11 O 0.31830626 0.64914325 0.37988687 1 12 O 0.65138645 0.33811008 0.36822575 2 13 Zn 0.65259491 0.83616679 0.36652090 2 14 Zn 0.98417845 0.33854886 0.36800166 2 15 Zn 0.98192170 0.83726738 0.36629834 2 16 Zn 0.31724321 0.30907033 0.36139499 2 17 Zn 0.31795118 0.82872549 0.36791033 2 18 Zn 0.48506812 0.07859458 0.36762497 2 19 Zn 0.50687664 0.59794909 0.36125848 2 20 Zn 0.15023037 0.07897591 0.36767274 2 21 Zn 0.13012630 0.60423605 0.35970202 2 22 Zn 0.81763363 0.08947282 0.36564514 2 23 Zn 0.81737010 0.58849496 0.36811103 2 24 Zn 0.64851101 0.33162873 0.32471465 1 25 O 0.65055754 0.82785957 0.32302404 1 26 O 0.98614477 0.33213907 0.32458005 1 27 O 0.98439554 0.82787773 0.32294874 1 28 O 0.31775669 0.32938397 0.32144808 1 29 O 0.31763307 0.82615512 0.32452801 1 30 O 0.48327461 0.08081184 0.32326519 1 31 O 0.48367001 0.58075993 0.32129131 1 32 O 0.15196691 0.08058574 0.32325644 1 33 O 0.15002353 0.58248475 0.31985542 1 34 O 0.81775931 0.08144746 0.32224773 1 35 O 0.81506717 0.58004857 0.32389666 1 36 O 0.81738457 0.41227021 0.31017741 2 37 Zn 0.81760126 0.91275628 0.30953728 2 38 Zn 0.14971407 0.41194426 0.30884835 2 39 Zn 0.15170996 0.91259647 0.30984090 2 40 Zn 0.48576313 0.41216538 0.30900745 2 41 Zn 0.48358889 0.91280485 0.30988402 2 42 Zn 0.64997142 0.16384867 0.30928149 2 43 Zn 0.65336021 0.66337032 0.30773967 2 44 Zn 0.31758860 0.16047651 0.30786840 2 45 Zn 0.31824649 0.66772417 0.30728412 2 46 Zn 0.98540201 0.16419124 0.30934628 2 47 Zn 0.97483251 0.66353505 0.30764438 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 0.31474842 0.50035113 0.39134031 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 -7.2234 D Electric field for dipole correction = 0.000000 -0.000000 0.001997 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.1865 -117981.1847 -117981.2607 0.0225 -5.0892 Dipole moment in unit cell = -0.0000 0.0000 -11.5305 D Electric field for dipole correction = 0.000000 -0.000000 0.003187 Ry/Bohr/e siesta: 2 -117982.0254 -117981.0430 -117981.1219 0.5027 -4.3422 Dipole moment in unit cell = -0.0000 0.0000 -7.4584 D Electric field for dipole correction = 0.000000 -0.000000 0.002062 Ry/Bohr/e siesta: 3 -117981.1879 -117981.1818 -117981.2566 0.0212 -5.0657 Dipole moment in unit cell = -0.0000 0.0000 -7.4100 D Electric field for dipole correction = 0.000000 -0.000000 0.002048 Ry/Bohr/e siesta: 4 -117981.1867 -117981.1825 -117981.2562 0.0213 -5.0711 Dipole moment in unit cell = -0.0000 0.0000 -7.3927 D Electric field for dipole correction = 0.000000 -0.000000 0.002043 Ry/Bohr/e siesta: 5 -117981.1856 -117981.1827 -117981.2573 0.0199 -5.0734 Dipole moment in unit cell = -0.0000 0.0000 -7.3516 D Electric field for dipole correction = 0.000000 -0.000000 0.002032 Ry/Bohr/e siesta: 6 -117981.1845 -117981.1833 -117981.2584 0.0183 -5.0783 Dipole moment in unit cell = -0.0000 0.0000 -7.4208 D Electric field for dipole correction = 0.000000 -0.000000 0.002051 Ry/Bohr/e siesta: 7 -117981.1845 -117981.1819 -117981.2583 0.0116 -5.0754 Dipole moment in unit cell = -0.0000 0.0000 -7.3911 D Electric field for dipole correction = 0.000000 -0.000000 0.002043 Ry/Bohr/e siesta: 8 -117981.1841 -117981.1823 -117981.2580 0.0085 -5.0797 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: 9 -117981.1843 -117981.1820 -117981.2582 0.0043 -5.0808 Dipole moment in unit cell = -0.0000 0.0000 -7.4027 D Electric field for dipole correction = 0.000000 -0.000000 0.002046 Ry/Bohr/e siesta: 10 -117981.1845 -117981.1820 -117981.2580 0.0035 -5.0800 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: 11 -117981.1839 -117981.1825 -117981.2581 0.0024 -5.0830 Dipole moment in unit cell = -0.0000 0.0000 -7.3743 D Electric field for dipole correction = 0.000000 -0.000000 0.002038 Ry/Bohr/e siesta: 12 -117981.1839 -117981.1826 -117981.2588 0.0020 -5.0826 Dipole moment in unit cell = -0.0000 0.0000 -7.3752 D Electric field for dipole correction = 0.000000 -0.000000 0.002039 Ry/Bohr/e siesta: 13 -117981.1838 -117981.1826 -117981.2589 0.0014 -5.0811 Dipole moment in unit cell = -0.0000 0.0000 -7.3731 D Electric field for dipole correction = 0.000000 -0.000000 0.002038 Ry/Bohr/e siesta: 14 -117981.1838 -117981.1828 -117981.2589 0.0013 -5.0807 Dipole moment in unit cell = -0.0000 0.0000 -7.3739 D Electric field for dipole correction = 0.000000 -0.000000 0.002038 Ry/Bohr/e siesta: 15 -117981.1837 -117981.1829 -117981.2590 0.0007 -5.0799 Dipole moment in unit cell = -0.0000 0.0000 -7.3714 D Electric field for dipole correction = 0.000000 -0.000000 0.002037 Ry/Bohr/e siesta: 16 -117981.1837 -117981.1830 -117981.2591 0.0007 -5.0801 Dipole moment in unit cell = -0.0000 0.0000 -7.3706 D Electric field for dipole correction = 0.000000 -0.000000 0.002037 Ry/Bohr/e siesta: 17 -117981.1837 -117981.1830 -117981.2592 0.0008 -5.0800 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: 18 -117981.1838 -117981.1833 -117981.2594 0.0003 -5.0803 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: E_KS(eV) = -117981.1834 siesta: Atomic forces (eV/Ang): 1 -0.198351 0.115084 0.088306 2 -0.029425 -0.051046 0.014550 3 -0.010468 0.016328 0.005848 4 0.019041 -0.028634 -0.004541 5 -0.051558 -0.010220 -0.016164 6 0.015759 0.043060 0.048516 7 0.034702 -0.118098 -0.030834 8 0.020025 0.057267 0.003497 9 -0.236787 -0.100306 -0.076261 10 0.078904 -0.000103 -0.001311 11 0.070801 0.040485 0.035975 12 -0.103520 -0.226337 0.122988 13 0.006616 -0.035642 -0.020535 14 -0.007338 0.061752 0.043160 15 -0.065032 -0.060268 0.029297 16 0.003314 -0.014503 0.007854 17 0.069277 -0.080318 0.156836 18 -0.038921 0.076312 0.006320 19 -0.000343 0.072280 -0.013934 20 -0.014101 -0.119643 0.022947 21 -0.009769 -0.110758 -0.056460 22 -0.027300 0.023534 -0.059084 23 0.013569 -0.035074 0.071705 24 0.068212 -0.035801 -0.019057 25 0.030407 -0.021443 -0.019208 26 -0.019347 0.006363 0.012132 27 0.036972 0.007711 -0.014308 28 0.030909 0.003428 0.003647 29 -0.035240 0.009624 -0.085946 30 0.003574 0.108788 0.035081 31 0.008650 -0.024993 -0.008938 32 -0.084470 0.065193 -0.077236 33 -0.001491 -0.006902 -0.009400 34 -0.005437 0.017167 0.075467 35 -0.015081 -0.008126 -0.005909 36 0.021523 0.003907 -0.019010 37 -0.004852 -0.023558 -0.001669 38 -0.021871 0.029690 0.033431 39 -0.078847 0.032857 -0.034938 40 -0.034016 0.022714 -0.004930 41 0.081101 -0.022264 -0.113429 42 0.033981 0.009238 -0.002748 43 -0.007569 0.015073 0.002504 44 -0.010831 0.016334 -0.044909 45 0.006717 -0.041030 -0.045207 46 -0.022528 0.049429 0.020704 47 0.014600 -0.021859 -0.000770 48 0.002938 -0.005894 -0.000201 49 -0.004378 0.011522 0.564743 50 -0.005982 -0.069282 0.244014 51 0.007570 -0.009942 0.066318 52 0.061357 -0.051097 0.405818 53 0.000553 0.019751 0.151150 54 -0.056851 -0.061127 0.418853 55 -0.042619 0.056848 0.571748 56 0.012204 -0.018364 0.218070 57 0.036543 0.054160 0.499791 58 -0.069039 -0.015110 0.060018 59 -0.000224 0.011314 0.221738 60 0.036591 0.029426 -0.008071 61 -0.011172 0.041793 0.124745 62 -0.009101 -0.055743 -0.051640 63 0.069949 0.015780 0.053448 64 0.014313 -0.023688 -0.022283 65 -0.050555 0.008908 0.060247 66 -0.013357 -0.020560 0.049250 67 -0.007852 -0.036747 -0.096294 68 -0.003708 0.061857 -0.140776 69 -0.026883 -0.081273 -0.081901 70 -0.005251 0.053214 -0.069973 71 0.036797 -0.081618 -0.089580 72 0.014109 0.065623 -0.076603 73 0.001169 -0.001570 -0.052471 74 -0.003159 0.014599 -0.012374 75 -0.005727 0.001339 -0.035503 76 0.000816 0.014833 0.002386 77 0.008977 0.001289 -0.040469 78 0.005345 0.015260 -0.004716 79 0.001790 0.006561 0.018287 80 0.000626 -0.014221 0.015355 81 0.003178 0.013955 -0.006402 82 0.004565 -0.013094 0.015289 83 -0.002211 0.013839 0.001440 84 -0.003184 -0.016646 0.024834 85 -0.003768 0.034120 0.100688 86 -0.002117 0.038991 0.077447 87 -0.002491 0.035925 0.093747 88 -0.003316 0.041041 0.078191 89 0.004231 0.032025 0.107627 90 0.002530 0.037376 0.081942 91 -0.005836 -0.026494 -0.100725 92 -0.001173 -0.010578 -0.108144 93 0.001073 -0.028413 -0.102707 94 0.001842 -0.008077 -0.106199 95 0.003801 -0.028286 -0.109887 96 -0.001253 -0.005553 -0.105435 97 0.000303 0.023373 0.154602 98 0.000987 0.019895 0.159767 99 0.000943 0.023039 0.152534 100 0.000909 0.020798 0.159497 101 -0.000746 0.021908 0.152522 102 -0.000417 0.020487 0.159981 103 0.002049 -0.014995 0.014319 104 0.001975 -0.021176 0.015512 105 -0.002358 -0.014774 0.014837 106 -0.001128 -0.019497 0.013922 107 0.000762 -0.013587 0.016207 108 0.000326 -0.018728 0.017149 109 0.001044 -0.169932 -0.168199 110 0.000614 -0.169646 -0.172061 111 -0.001190 -0.169074 -0.168393 112 -0.000598 -0.168921 -0.171720 113 -0.000923 -0.167981 -0.168509 114 -0.000946 -0.170432 -0.171739 115 -0.001480 0.067680 -0.202305 116 -0.001596 0.071642 -0.203600 117 0.000651 0.067425 -0.201224 118 -0.000154 0.069753 -0.204665 119 0.000522 0.065362 -0.204282 120 -0.000103 0.070960 -0.203240 121 -0.000477 0.067563 -0.342189 122 -0.000334 0.066232 -0.338920 123 -0.000015 0.068528 -0.337031 124 0.000269 0.067181 -0.335778 125 0.000329 0.066988 -0.350093 126 0.000267 0.064867 -0.350267 127 -0.000068 -0.029898 -0.205326 128 -0.000011 -0.030584 -0.207567 129 0.000030 -0.030742 -0.210267 130 -0.000034 -0.031049 -0.209745 131 0.000046 -0.028761 -0.197018 132 -0.000024 -0.028977 -0.195957 133 0.386028 0.249845 -0.058290 ---------------------------------------- Tot -0.088731 -0.350556 -1.588674 ---------------------------------------- Max 0.571748 Res 0.102138 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.386028 constrained Stress-tensor-Voigt (kbar): -19.60 -19.11 -9.87 -0.19 -0.53 -0.03 (Free)E + p*V (eV/cell) -117927.6772 Target enthalpy (eV/cell) -117981.2595 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.752 1.815 -0.019 1.732 1.747 1.727 -0.095 -0.084 -0.099 0.007 0.004 0.004 0.006 0.008 2 6.751 1.846 -0.027 1.661 1.909 1.623 -0.078 -0.139 -0.073 0.007 0.006 0.004 0.006 0.006 3 6.739 1.847 -0.026 1.643 1.896 1.641 -0.075 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 4 6.750 1.864 -0.033 1.638 1.864 1.667 -0.077 -0.132 -0.073 0.006 0.007 0.006 0.007 0.006 5 6.739 1.847 -0.026 1.642 1.894 1.641 -0.074 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 6 6.750 1.864 -0.033 1.633 1.865 1.670 -0.077 -0.132 -0.073 0.006 0.007 0.006 0.007 0.006 7 6.752 1.847 -0.027 1.625 1.911 1.659 -0.075 -0.141 -0.076 0.007 0.006 0.004 0.006 0.006 8 6.738 1.847 -0.025 1.631 1.891 1.650 -0.076 -0.135 -0.075 0.007 0.006 0.004 0.006 0.007 9 6.762 1.815 -0.020 1.737 1.740 1.742 -0.095 -0.083 -0.103 0.007 0.004 0.003 0.006 0.008 10 6.749 1.846 -0.026 1.662 1.907 1.621 -0.078 -0.139 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.751 1.861 -0.032 1.661 1.881 1.632 -0.072 -0.134 -0.078 0.006 0.006 0.005 0.007 0.007 12 6.769 1.818 -0.023 1.741 1.750 1.741 -0.105 -0.086 -0.095 0.009 0.007 0.004 0.004 0.006 25 6.794 1.858 -0.040 1.759 1.740 1.749 -0.102 -0.104 -0.098 0.006 0.007 0.006 0.007 0.006 26 6.796 1.858 -0.040 1.749 1.755 1.747 -0.100 -0.108 -0.100 0.006 0.007 0.006 0.008 0.006 27 6.797 1.858 -0.040 1.760 1.743 1.748 -0.102 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.798 1.859 -0.041 1.751 1.756 1.747 -0.100 -0.108 -0.100 0.006 0.008 0.006 0.008 0.007 29 6.837 1.859 -0.047 1.786 1.751 1.772 -0.111 -0.103 -0.107 0.007 0.008 0.006 0.008 0.007 30 6.798 1.858 -0.040 1.755 1.742 1.757 -0.099 -0.105 -0.102 0.006 0.007 0.006 0.008 0.007 31 6.791 1.859 -0.040 1.750 1.753 1.739 -0.099 -0.107 -0.097 0.006 0.008 0.006 0.007 0.006 32 6.827 1.859 -0.046 1.775 1.744 1.778 -0.107 -0.102 -0.109 0.007 0.008 0.006 0.008 0.007 33 6.791 1.859 -0.040 1.749 1.753 1.739 -0.099 -0.107 -0.096 0.006 0.008 0.006 0.007 0.006 34 6.826 1.861 -0.046 1.776 1.743 1.775 -0.108 -0.101 -0.109 0.007 0.008 0.006 0.008 0.007 35 6.801 1.860 -0.042 1.755 1.751 1.751 -0.101 -0.108 -0.099 0.007 0.008 0.005 0.008 0.006 36 6.792 1.859 -0.040 1.742 1.755 1.747 -0.098 -0.107 -0.098 0.006 0.008 0.006 0.007 0.006 49 6.814 1.855 -0.041 1.761 1.753 1.763 -0.103 -0.104 -0.103 0.007 0.008 0.006 0.007 0.006 50 6.819 1.855 -0.042 1.769 1.752 1.764 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.829 1.854 -0.042 1.771 1.761 1.768 -0.106 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.817 1.855 -0.041 1.767 1.752 1.761 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.828 1.854 -0.042 1.770 1.760 1.768 -0.106 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.817 1.855 -0.041 1.767 1.752 1.761 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.812 1.856 -0.041 1.757 1.757 1.759 -0.101 -0.108 -0.101 0.007 0.008 0.006 0.008 0.007 56 6.825 1.856 -0.043 1.767 1.760 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.812 1.856 -0.041 1.758 1.756 1.760 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.826 1.856 -0.043 1.767 1.761 1.768 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.824 1.856 -0.043 1.766 1.761 1.764 -0.105 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 60 6.832 1.855 -0.043 1.769 1.763 1.772 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.160 0.362 0.221 1.970 1.979 1.970 1.980 1.961 0.009 0.007 0.009 0.006 0.009 0.232 0.231 0.214 14 11.136 0.307 0.260 1.955 1.973 1.964 1.972 1.951 0.010 0.009 0.011 0.010 0.011 0.232 0.238 0.235 15 11.158 0.361 0.220 1.970 1.979 1.970 1.980 1.962 0.009 0.007 0.009 0.006 0.009 0.231 0.231 0.214 16 11.136 0.305 0.262 1.955 1.973 1.964 1.972 1.950 0.010 0.009 0.011 0.010 0.011 0.232 0.238 0.236 17 11.144 0.295 0.297 1.979 1.967 1.968 1.982 1.968 0.006 0.007 0.008 0.006 0.004 0.223 0.231 0.201 18 11.147 0.335 0.236 1.957 1.981 1.969 1.977 1.969 0.008 0.006 0.010 0.008 0.009 0.205 0.233 0.244 19 11.142 0.327 0.247 1.949 1.975 1.965 1.976 1.959 0.010 0.009 0.011 0.008 0.011 0.233 0.233 0.229 20 11.149 0.288 0.304 1.971 1.977 1.969 1.970 1.976 0.004 0.007 0.009 0.007 0.006 0.210 0.231 0.220 21 11.142 0.327 0.248 1.948 1.975 1.965 1.976 1.959 0.010 0.009 0.011 0.008 0.011 0.233 0.234 0.229 22 11.155 0.296 0.303 1.972 1.977 1.968 1.970 1.976 0.004 0.007 0.009 0.007 0.006 0.207 0.231 0.223 23 11.132 0.319 0.249 1.955 1.973 1.960 1.973 1.955 0.011 0.009 0.011 0.009 0.011 0.231 0.234 0.232 24 11.160 0.326 0.252 1.965 1.974 1.969 1.977 1.949 0.009 0.008 0.010 0.007 0.009 0.234 0.236 0.236 37 11.201 0.389 0.209 1.976 1.979 1.974 1.978 1.973 0.006 0.005 0.007 0.006 0.006 0.231 0.226 0.235 38 11.179 0.359 0.224 1.974 1.979 1.972 1.979 1.974 0.006 0.005 0.008 0.005 0.006 0.233 0.225 0.231 39 11.164 0.332 0.236 1.976 1.980 1.973 1.979 1.974 0.006 0.005 0.006 0.005 0.006 0.228 0.227 0.231 40 11.193 0.380 0.213 1.974 1.979 1.973 1.979 1.975 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.231 41 11.165 0.332 0.237 1.975 1.979 1.973 1.979 1.974 0.006 0.005 0.007 0.005 0.006 0.228 0.228 0.232 42 11.194 0.379 0.214 1.974 1.979 1.973 1.979 1.975 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.231 43 11.196 0.386 0.210 1.974 1.979 1.974 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.230 0.223 0.235 44 11.187 0.344 0.236 1.976 1.978 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.234 0.231 0.234 45 11.183 0.348 0.233 1.974 1.979 1.973 1.978 1.976 0.006 0.005 0.007 0.005 0.006 0.228 0.229 0.237 46 11.165 0.327 0.240 1.976 1.978 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.005 0.232 0.228 0.229 47 11.194 0.383 0.211 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 48 11.184 0.339 0.239 1.975 1.979 1.972 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.232 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 0.227 0.233 62 11.173 0.326 0.241 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.232 0.233 63 11.170 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 64 11.163 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.228 0.232 65 11.170 0.329 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 66 11.159 0.317 0.243 1.976 1.980 1.974 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.226 0.231 67 11.168 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.227 0.229 68 11.177 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.230 0.231 69 11.176 0.345 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.229 70 11.173 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 71 11.176 0.345 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.229 72 11.173 0.342 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 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 2.047 0.509 0.035 0.203 0.233 0.209 0.116 0.072 0.111 0.137 0.101 0.071 0.107 0.142 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1392 MB siesta: ============================== Begin CG move = 51 ============================== outcoor: Atomic coordinates (fractional): 0.46404070 0.42738595 0.38025828 1 1 O 0.48344766 0.91191111 0.37674348 1 2 O 0.98722759 0.17039494 0.37587272 1 3 O 0.98151022 0.67294820 0.37896833 1 4 O 0.64814911 0.17012669 0.37601980 1 5 O 0.65331029 0.67273082 0.37970187 1 6 O 0.81732828 0.42136924 0.37828222 1 7 O 0.81714611 0.92299937 0.37494708 1 8 O 0.16838068 0.42865623 0.37939742 1 9 O 0.15155881 0.91157844 0.37664928 1 10 O 0.31738344 0.15841426 0.37887316 1 11 O 0.31729888 0.64914130 0.38012511 1 12 O 0.65108497 0.33805468 0.36831663 2 13 Zn 0.65268836 0.83649568 0.36641610 2 14 Zn 0.98411959 0.33841563 0.36805463 2 15 Zn 0.98178052 0.83725002 0.36625878 2 16 Zn 0.31739550 0.30874313 0.36153024 2 17 Zn 0.31782246 0.82898515 0.36787102 2 18 Zn 0.48521119 0.07854254 0.36754230 2 19 Zn 0.50670676 0.59766181 0.36126833 2 20 Zn 0.15002155 0.07862259 0.36751800 2 21 Zn 0.13002428 0.60449374 0.35982043 2 22 Zn 0.81763702 0.08972474 0.36575892 2 23 Zn 0.81716199 0.58797017 0.36818366 2 24 Zn 0.64871988 0.33172158 0.32477043 1 25 O 0.65052242 0.82794971 0.32300485 1 26 O 0.98601267 0.33239789 0.32461511 1 27 O 0.98442287 0.82798659 0.32293488 1 28 O 0.31758174 0.32944398 0.32147610 1 29 O 0.31758133 0.82623500 0.32450515 1 30 O 0.48338592 0.08064002 0.32311734 1 31 O 0.48335496 0.58072920 0.32122649 1 32 O 0.15188397 0.08055364 0.32308502 1 33 O 0.14956935 0.58247867 0.32006251 1 34 O 0.81771062 0.08173800 0.32233337 1 35 O 0.81473571 0.57994037 0.32392471 1 36 O 0.81738197 0.41221985 0.31009764 2 37 Zn 0.81756559 0.91309008 0.30959034 2 38 Zn 0.14934649 0.41206937 0.30885450 2 39 Zn 0.15164004 0.91255343 0.30977992 2 40 Zn 0.48602195 0.41189541 0.30889135 2 41 Zn 0.48358834 0.91272316 0.30981876 2 42 Zn 0.65002874 0.16405926 0.30930042 2 43 Zn 0.65327866 0.66345593 0.30770648 2 44 Zn 0.31765158 0.16048278 0.30778170 2 45 Zn 0.31786016 0.66686800 0.30731954 2 46 Zn 0.98528372 0.16447492 0.30936638 2 47 Zn 0.97464687 0.66352376 0.30771377 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 0.31484393 0.50097331 0.39137577 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 -7.5008 D Electric field for dipole correction = 0.000000 -0.000000 0.002073 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.1949 -117981.1892 -117981.2654 0.0311 -5.0736 Dipole moment in unit cell = -0.0000 0.0000 -5.0571 D Electric field for dipole correction = 0.000000 -0.000000 0.001398 Ry/Bohr/e siesta: 2 -117982.5498 -117981.1821 -117981.2566 0.1327 -5.0318 Dipole moment in unit cell = -0.0000 0.0000 -7.4464 D Electric field for dipole correction = 0.000000 -0.000000 0.002058 Ry/Bohr/e siesta: 3 -117981.1932 -117981.1897 -117981.2245 0.0299 -5.0793 Dipole moment in unit cell = -0.0000 0.0000 -7.3975 D Electric field for dipole correction = 0.000000 -0.000000 0.002045 Ry/Bohr/e siesta: 4 -117981.1924 -117981.1902 -117981.2656 0.0285 -5.0839 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: 5 -117981.1930 -117981.1897 -117981.2661 0.0242 -5.0784 Dipole moment in unit cell = -0.0000 0.0000 -7.3933 D Electric field for dipole correction = 0.000000 -0.000000 0.002044 Ry/Bohr/e siesta: 6 -117981.1934 -117981.1895 -117981.2644 0.0146 -5.0810 Dipole moment in unit cell = -0.0000 0.0000 -7.3773 D Electric field for dipole correction = 0.000000 -0.000000 0.002039 Ry/Bohr/e siesta: 7 -117981.1936 -117981.1893 -117981.2645 0.0097 -5.0805 Dipole moment in unit cell = -0.0000 0.0000 -7.3652 D Electric field for dipole correction = 0.000000 -0.000000 0.002036 Ry/Bohr/e siesta: 8 -117981.1930 -117981.1893 -117981.2649 0.0043 -5.0806 Dipole moment in unit cell = -0.0000 0.0000 -7.3822 D Electric field for dipole correction = 0.000000 -0.000000 0.002040 Ry/Bohr/e siesta: 9 -117981.1923 -117981.1896 -117981.2657 0.0037 -5.0789 Dipole moment in unit cell = -0.0000 0.0000 -7.3852 D Electric field for dipole correction = 0.000000 -0.000000 0.002041 Ry/Bohr/e siesta: 10 -117981.1922 -117981.1896 -117981.2655 0.0043 -5.0789 Dipole moment in unit cell = -0.0000 0.0000 -7.3807 D Electric field for dipole correction = 0.000000 -0.000000 0.002040 Ry/Bohr/e siesta: 11 -117981.1922 -117981.1899 -117981.2657 0.0018 -5.0802 Dipole moment in unit cell = -0.0000 0.0000 -7.3777 D Electric field for dipole correction = 0.000000 -0.000000 0.002039 Ry/Bohr/e siesta: 12 -117981.1922 -117981.1901 -117981.2660 0.0024 -5.0812 Dipole moment in unit cell = -0.0000 0.0000 -7.3840 D Electric field for dipole correction = 0.000000 -0.000000 0.002041 Ry/Bohr/e siesta: 13 -117981.1921 -117981.1903 -117981.2662 0.0012 -5.0814 Dipole moment in unit cell = -0.0000 0.0000 -7.3838 D Electric field for dipole correction = 0.000000 -0.000000 0.002041 Ry/Bohr/e siesta: 14 -117981.1920 -117981.1906 -117981.2665 0.0007 -5.0822 Dipole moment in unit cell = -0.0000 0.0000 -7.3847 D Electric field for dipole correction = 0.000000 -0.000000 0.002041 Ry/Bohr/e siesta: 15 -117981.1920 -117981.1907 -117981.2666 0.0007 -5.0822 Dipole moment in unit cell = -0.0000 0.0000 -7.3894 D Electric field for dipole correction = 0.000000 -0.000000 0.002042 Ry/Bohr/e siesta: 16 -117981.1919 -117981.1910 -117981.2669 0.0003 -5.0820 Dipole moment in unit cell = -0.0000 0.0000 -7.3894 D Electric field for dipole correction = 0.000000 -0.000000 0.002042 Ry/Bohr/e siesta: E_KS(eV) = -117981.1910 siesta: Atomic forces (eV/Ang): 1 -0.018300 0.044553 0.023903 2 -0.019338 -0.022046 0.011759 3 -0.002210 -0.010004 0.007809 4 0.030958 -0.015601 0.007289 5 -0.032305 -0.012396 -0.003774 6 0.011138 0.014336 0.016577 7 0.012777 -0.016236 -0.026948 8 0.011149 0.000128 0.003613 9 -0.033642 0.003104 -0.019451 10 0.035772 0.014444 -0.001592 11 0.037699 0.031611 0.039332 12 -0.016769 -0.065089 0.031714 13 0.009652 -0.026974 -0.033366 14 0.002957 0.015341 0.039587 15 -0.021463 -0.019938 0.007587 16 0.003517 0.002172 0.010010 17 0.011260 0.001050 0.055408 18 -0.008591 0.006670 0.005911 19 -0.014284 0.025129 -0.005878 20 0.000573 -0.053225 -0.002030 21 0.013971 -0.049172 -0.010184 22 -0.034408 0.000029 -0.030606 23 0.005219 -0.030323 0.021799 24 0.030274 0.011478 -0.025321 25 0.004986 -0.012365 -0.020165 26 -0.007598 -0.000611 0.002212 27 0.025163 -0.008630 -0.020352 28 0.013975 -0.000466 0.001488 29 -0.008875 0.008775 -0.058448 30 0.003473 0.040954 0.010827 31 -0.000072 -0.006323 0.014645 32 -0.037140 0.036912 -0.020004 33 0.000770 -0.002944 0.018249 34 0.014307 0.008360 -0.017549 35 -0.007369 -0.015333 -0.020056 36 0.023832 0.006449 -0.026592 37 -0.005007 -0.005020 0.011554 38 -0.010123 -0.000557 0.005575 39 -0.027579 0.006985 -0.011015 40 -0.011614 0.009422 0.004743 41 0.030201 -0.004959 -0.041379 42 0.015350 0.001160 0.006047 43 -0.000181 -0.000425 -0.004950 44 -0.010168 0.001621 -0.017052 45 0.001990 -0.016059 -0.013452 46 -0.008162 0.056086 0.012947 47 0.010938 -0.020833 -0.008651 48 0.004248 -0.005259 -0.023101 49 -0.006661 0.011282 0.549428 50 -0.006792 -0.066868 0.259642 51 0.008011 -0.003493 0.074541 52 0.061679 -0.052839 0.382808 53 0.002867 0.018664 0.118319 54 -0.056551 -0.063486 0.394864 55 -0.041558 0.064484 0.572028 56 0.010761 -0.020857 0.208490 57 0.033177 0.060063 0.499814 58 -0.068238 -0.020910 0.087394 59 0.002090 0.017908 0.188262 60 0.031664 0.023464 0.009148 61 -0.010269 0.039929 0.124979 62 -0.005046 -0.049245 -0.053476 63 0.073359 0.014787 0.053829 64 0.012130 -0.015716 -0.025187 65 -0.054787 0.008403 0.061908 66 -0.016228 -0.015763 0.043113 67 -0.013328 -0.039607 -0.099641 68 -0.004401 0.059400 -0.138076 69 -0.024277 -0.087281 -0.087565 70 -0.008388 0.052399 -0.067422 71 0.039570 -0.089567 -0.100000 72 0.017880 0.069030 -0.077691 73 0.000943 -0.000998 -0.053743 74 -0.003806 0.013412 -0.010903 75 -0.005921 0.001738 -0.034953 76 0.001118 0.013466 0.004713 77 0.009427 0.001637 -0.040183 78 0.005453 0.014369 -0.004961 79 0.002398 0.007238 0.021243 80 0.000810 -0.014587 0.015624 81 0.002893 0.015004 -0.005013 82 0.004814 -0.013298 0.014574 83 -0.002596 0.015016 0.003798 84 -0.003510 -0.017267 0.024784 85 -0.004283 0.033324 0.101173 86 -0.001662 0.039661 0.077884 87 -0.002602 0.034919 0.093172 88 -0.004128 0.041515 0.078239 89 0.004849 0.030917 0.107885 90 0.002883 0.038264 0.081402 91 -0.006338 -0.025735 -0.101301 92 -0.001580 -0.010802 -0.107939 93 0.001429 -0.028211 -0.103615 94 0.002110 -0.007778 -0.105499 95 0.003945 -0.028198 -0.111264 96 -0.001116 -0.005706 -0.105390 97 0.000350 0.023511 0.154681 98 0.001159 0.019740 0.159798 99 0.001055 0.023137 0.152330 100 0.000819 0.020629 0.159259 101 -0.000885 0.022078 0.152443 102 -0.000523 0.020274 0.160005 103 0.001984 -0.015066 0.014458 104 0.001912 -0.021173 0.015143 105 -0.002390 -0.014820 0.015171 106 -0.001173 -0.019444 0.013832 107 0.000867 -0.013738 0.016253 108 0.000430 -0.018689 0.017014 109 0.001099 -0.170025 -0.168162 110 0.000612 -0.169484 -0.172145 111 -0.001291 -0.169172 -0.168363 112 -0.000699 -0.168831 -0.171617 113 -0.000877 -0.168139 -0.168318 114 -0.000844 -0.170316 -0.171733 115 -0.001463 0.067603 -0.202310 116 -0.001642 0.071775 -0.203505 117 0.000726 0.067316 -0.201297 118 -0.000068 0.069947 -0.204656 119 0.000427 0.065321 -0.204414 120 -0.000141 0.071124 -0.203270 121 -0.000489 0.067643 -0.342141 122 -0.000343 0.066200 -0.338854 123 -0.000013 0.068602 -0.336984 124 0.000252 0.067136 -0.335739 125 0.000341 0.067059 -0.350068 126 0.000305 0.064850 -0.350210 127 -0.000069 -0.029898 -0.205400 128 -0.000008 -0.030599 -0.207631 129 0.000031 -0.030748 -0.210344 130 -0.000039 -0.031069 -0.209815 131 0.000049 -0.028767 -0.197094 132 -0.000021 -0.028995 -0.196021 133 0.074411 0.043819 -0.023030 ---------------------------------------- Tot 0.086990 -0.323146 -1.784831 ---------------------------------------- Max 0.572028 Res 0.093551 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.074411 constrained Stress-tensor-Voigt (kbar): -19.61 -19.13 -9.84 -0.14 -0.49 -0.00 (Free)E + p*V (eV/cell) -117927.6882 Target enthalpy (eV/cell) -117981.2669 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 1.816 -0.020 1.732 1.747 1.732 -0.095 -0.084 -0.101 0.007 0.004 0.004 0.006 0.008 2 6.751 1.846 -0.027 1.662 1.907 1.623 -0.078 -0.139 -0.073 0.007 0.006 0.004 0.006 0.006 3 6.740 1.846 -0.026 1.643 1.896 1.641 -0.075 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 4 6.751 1.864 -0.033 1.638 1.866 1.667 -0.078 -0.132 -0.073 0.006 0.007 0.006 0.007 0.006 5 6.740 1.846 -0.026 1.642 1.896 1.641 -0.074 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 6 6.748 1.864 -0.033 1.632 1.865 1.670 -0.076 -0.131 -0.073 0.006 0.007 0.006 0.007 0.006 7 6.752 1.847 -0.027 1.626 1.912 1.658 -0.075 -0.141 -0.076 0.007 0.006 0.004 0.006 0.006 8 6.738 1.847 -0.025 1.631 1.891 1.650 -0.075 -0.135 -0.075 0.007 0.006 0.004 0.006 0.007 9 6.757 1.814 -0.019 1.734 1.742 1.737 -0.094 -0.083 -0.101 0.007 0.004 0.003 0.006 0.008 10 6.749 1.846 -0.027 1.663 1.906 1.622 -0.078 -0.139 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.751 1.861 -0.032 1.661 1.882 1.632 -0.072 -0.134 -0.078 0.006 0.006 0.005 0.007 0.007 12 6.771 1.818 -0.024 1.746 1.749 1.740 -0.107 -0.086 -0.095 0.009 0.007 0.004 0.004 0.006 25 6.794 1.858 -0.040 1.759 1.739 1.749 -0.102 -0.104 -0.098 0.006 0.007 0.006 0.007 0.006 26 6.796 1.859 -0.040 1.750 1.755 1.747 -0.100 -0.108 -0.100 0.006 0.007 0.006 0.008 0.007 27 6.797 1.858 -0.040 1.760 1.743 1.749 -0.102 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.798 1.859 -0.041 1.751 1.756 1.747 -0.100 -0.108 -0.100 0.006 0.008 0.006 0.008 0.007 29 6.834 1.859 -0.047 1.785 1.750 1.771 -0.111 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.796 1.858 -0.040 1.755 1.740 1.756 -0.100 -0.105 -0.102 0.006 0.007 0.006 0.008 0.006 31 6.792 1.859 -0.040 1.749 1.754 1.739 -0.099 -0.108 -0.097 0.006 0.008 0.006 0.007 0.006 32 6.826 1.859 -0.046 1.776 1.743 1.777 -0.108 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.791 1.859 -0.040 1.749 1.754 1.739 -0.099 -0.108 -0.097 0.006 0.008 0.006 0.007 0.006 34 6.827 1.861 -0.046 1.777 1.744 1.775 -0.108 -0.101 -0.109 0.007 0.008 0.006 0.008 0.007 35 6.801 1.860 -0.042 1.754 1.751 1.751 -0.101 -0.108 -0.099 0.007 0.008 0.005 0.008 0.006 36 6.792 1.859 -0.040 1.741 1.754 1.746 -0.098 -0.107 -0.098 0.006 0.008 0.006 0.007 0.006 49 6.815 1.855 -0.041 1.762 1.753 1.763 -0.103 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 50 6.819 1.855 -0.042 1.769 1.752 1.763 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.829 1.854 -0.042 1.771 1.761 1.768 -0.106 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.817 1.855 -0.041 1.767 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.829 1.854 -0.042 1.771 1.760 1.768 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.817 1.855 -0.041 1.767 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.812 1.856 -0.041 1.757 1.757 1.759 -0.101 -0.108 -0.101 0.007 0.008 0.006 0.008 0.007 56 6.825 1.856 -0.043 1.767 1.760 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.812 1.855 -0.041 1.758 1.756 1.760 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.826 1.856 -0.043 1.767 1.761 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.824 1.856 -0.043 1.766 1.761 1.765 -0.105 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 60 6.831 1.855 -0.043 1.769 1.763 1.772 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.160 0.361 0.222 1.970 1.979 1.970 1.980 1.961 0.009 0.007 0.009 0.006 0.009 0.232 0.231 0.213 14 11.136 0.307 0.260 1.955 1.973 1.964 1.972 1.951 0.010 0.009 0.011 0.010 0.011 0.232 0.237 0.235 15 11.156 0.359 0.221 1.970 1.979 1.970 1.980 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.231 0.215 16 11.136 0.304 0.262 1.955 1.973 1.964 1.972 1.950 0.010 0.009 0.011 0.010 0.010 0.232 0.238 0.236 17 11.144 0.298 0.294 1.979 1.968 1.969 1.982 1.968 0.007 0.007 0.008 0.006 0.004 0.223 0.231 0.201 18 11.147 0.335 0.236 1.957 1.981 1.969 1.977 1.969 0.008 0.006 0.010 0.008 0.009 0.205 0.234 0.244 19 11.142 0.326 0.248 1.949 1.975 1.965 1.976 1.959 0.010 0.009 0.011 0.008 0.011 0.233 0.234 0.229 20 11.151 0.291 0.303 1.971 1.977 1.969 1.970 1.976 0.004 0.007 0.009 0.007 0.006 0.210 0.231 0.220 21 11.143 0.327 0.248 1.949 1.975 1.965 1.976 1.959 0.010 0.009 0.011 0.008 0.011 0.233 0.234 0.229 22 11.153 0.293 0.304 1.972 1.977 1.968 1.970 1.976 0.004 0.007 0.009 0.008 0.006 0.207 0.230 0.222 23 11.131 0.318 0.249 1.955 1.973 1.960 1.974 1.954 0.011 0.009 0.011 0.009 0.011 0.230 0.234 0.231 24 11.161 0.327 0.251 1.965 1.974 1.969 1.977 1.949 0.009 0.008 0.010 0.007 0.009 0.234 0.236 0.236 37 11.200 0.388 0.209 1.976 1.979 1.974 1.978 1.973 0.006 0.005 0.007 0.006 0.006 0.232 0.226 0.235 38 11.179 0.360 0.223 1.974 1.979 1.972 1.979 1.974 0.006 0.005 0.008 0.005 0.006 0.233 0.225 0.231 39 11.165 0.333 0.236 1.976 1.979 1.973 1.979 1.974 0.006 0.005 0.006 0.005 0.006 0.228 0.227 0.231 40 11.192 0.378 0.214 1.974 1.979 1.973 1.979 1.975 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.231 41 11.167 0.334 0.236 1.976 1.979 1.973 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.228 0.232 42 11.193 0.377 0.215 1.974 1.979 1.973 1.979 1.975 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.231 43 11.196 0.386 0.211 1.974 1.979 1.974 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.230 0.223 0.236 44 11.187 0.344 0.236 1.976 1.978 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.234 0.231 0.233 45 11.182 0.348 0.233 1.974 1.979 1.973 1.978 1.976 0.006 0.005 0.007 0.005 0.006 0.228 0.229 0.237 46 11.166 0.329 0.239 1.975 1.978 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.005 0.232 0.228 0.229 47 11.194 0.383 0.212 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 48 11.184 0.341 0.239 1.975 1.979 1.972 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.231 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 11.173 0.326 0.241 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.232 0.233 63 11.170 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 64 11.163 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.230 0.228 0.232 65 11.170 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 66 11.160 0.318 0.243 1.976 1.980 1.974 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.226 0.231 67 11.167 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.227 0.229 68 11.177 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.230 0.231 69 11.176 0.345 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.229 70 11.172 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 71 11.176 0.345 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.229 72 11.172 0.342 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 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 2.045 0.505 0.035 0.202 0.233 0.210 0.115 0.073 0.112 0.138 0.103 0.071 0.107 0.142 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 19. Mean atomic displacement = 0.0047 * Maximum dynamic memory allocated = 1394 MB siesta: ============================== Begin CG move = 52 ============================== outcoor: Atomic coordinates (fractional): 0.46438535 0.42748471 0.38021541 1 1 O 0.48332286 0.91185432 0.37677274 1 2 O 0.98710780 0.17033563 0.37588552 1 3 O 0.98213364 0.67283524 0.37901318 1 4 O 0.64810328 0.17003962 0.37602044 1 5 O 0.65351946 0.67269372 0.37973349 1 6 O 0.81747908 0.42169492 0.37820370 1 7 O 0.81719266 0.92278006 0.37495983 1 8 O 0.16845269 0.42878703 0.37936646 1 9 O 0.15181995 0.91176560 0.37663423 1 10 O 0.31762023 0.15898022 0.37899059 1 11 O 0.31769811 0.64872852 0.38004858 1 12 O 0.65131214 0.33791192 0.36822005 2 13 Zn 0.65266161 0.83642267 0.36652911 2 14 Zn 0.98399256 0.33835796 0.36803841 2 15 Zn 0.98187954 0.83727283 0.36629413 2 16 Zn 0.31739919 0.30891946 0.36154223 2 17 Zn 0.31782614 0.82889292 0.36790016 2 18 Zn 0.48503215 0.07872927 0.36757645 2 19 Zn 0.50679905 0.59747241 0.36126021 2 20 Zn 0.15023238 0.07849319 0.36758314 2 21 Zn 0.12982460 0.60436031 0.35971367 2 22 Zn 0.81767357 0.08940135 0.36573223 2 23 Zn 0.81749212 0.58831525 0.36810847 2 24 Zn 0.64864818 0.33159483 0.32471162 1 25 O 0.65048486 0.82789908 0.32301808 1 26 O 0.98626588 0.33220883 0.32456677 1 27 O 0.98451129 0.82792718 0.32294427 1 28 O 0.31760730 0.32946865 0.32137494 1 29 O 0.31763365 0.82645394 0.32453305 1 30 O 0.48332768 0.08068891 0.32321571 1 31 O 0.48324568 0.58097979 0.32123045 1 32 O 0.15193262 0.08055157 0.32320095 1 33 O 0.14990986 0.58253497 0.31992912 1 34 O 0.81768177 0.08148987 0.32225924 1 35 O 0.81508251 0.58003747 0.32387076 1 36 O 0.81734657 0.41221405 0.31015613 2 37 Zn 0.81750977 0.91291346 0.30957109 2 38 Zn 0.14933464 0.41204890 0.30883499 2 39 Zn 0.15159104 0.91263564 0.30981857 2 40 Zn 0.48610945 0.41200387 0.30889022 2 41 Zn 0.48370131 0.91277289 0.30986156 2 42 Zn 0.64999769 0.16394736 0.30928327 2 43 Zn 0.65324630 0.66342185 0.30769842 2 44 Zn 0.31763353 0.16037744 0.30780671 2 45 Zn 0.31800056 0.66766848 0.30732036 2 46 Zn 0.98542535 0.16419539 0.30934313 2 47 Zn 0.97477431 0.66349618 0.30764355 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 0.31534063 0.50092928 0.39132325 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 New_DM. Step: 53 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = -0.0000 0.0000 -7.3458 D Electric field for dipole correction = 0.000000 -0.000000 0.002030 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.1946 -117981.1928 -117981.2687 0.0310 -5.0924 Dipole moment in unit cell = -0.0000 0.0000 -9.7118 D Electric field for dipole correction = 0.000000 -0.000000 0.002684 Ry/Bohr/e siesta: 2 -117981.5922 -117981.1353 -117981.2134 0.7405 -4.6588 Dipole moment in unit cell = -0.0000 0.0000 -7.4544 D Electric field for dipole correction = 0.000000 -0.000000 0.002060 Ry/Bohr/e siesta: 3 -117981.1954 -117981.1916 -117981.2516 0.0291 -5.0807 Dipole moment in unit cell = -0.0000 0.0000 -7.4624 D Electric field for dipole correction = 0.000000 -0.000000 0.002063 Ry/Bohr/e siesta: 4 -117981.1956 -117981.1915 -117981.2667 0.0286 -5.0795 Dipole moment in unit cell = -0.0000 0.0000 -7.4023 D Electric field for dipole correction = 0.000000 -0.000000 0.002046 Ry/Bohr/e siesta: 5 -117981.1950 -117981.1923 -117981.2673 0.0218 -5.0826 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: 6 -117981.1946 -117981.1926 -117981.2684 0.0195 -5.0849 Dipole moment in unit cell = -0.0000 0.0000 -7.4031 D Electric field for dipole correction = 0.000000 -0.000000 0.002046 Ry/Bohr/e siesta: 7 -117981.1955 -117981.1927 -117981.2691 0.0083 -5.0787 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: 8 -117981.1947 -117981.1931 -117981.2689 0.0070 -5.0832 Dipole moment in unit cell = -0.0000 0.0000 -7.3827 D Electric field for dipole correction = 0.000000 -0.000000 0.002041 Ry/Bohr/e siesta: 9 -117981.1949 -117981.1930 -117981.2695 0.0043 -5.0825 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: 10 -117981.1950 -117981.1930 -117981.2691 0.0025 -5.0822 Dipole moment in unit cell = -0.0000 0.0000 -7.3882 D Electric field for dipole correction = 0.000000 -0.000000 0.002042 Ry/Bohr/e siesta: 11 -117981.1948 -117981.1933 -117981.2689 0.0018 -5.0835 Dipole moment in unit cell = -0.0000 0.0000 -7.3971 D Electric field for dipole correction = 0.000000 -0.000000 0.002045 Ry/Bohr/e siesta: 12 -117981.1946 -117981.1934 -117981.2693 0.0009 -5.0828 Dipole moment in unit cell = -0.0000 0.0000 -7.3968 D Electric field for dipole correction = 0.000000 -0.000000 0.002044 Ry/Bohr/e siesta: 13 -117981.1945 -117981.1936 -117981.2695 0.0010 -5.0829 Dipole moment in unit cell = -0.0000 0.0000 -7.3983 D Electric field for dipole correction = 0.000000 -0.000000 0.002045 Ry/Bohr/e siesta: 14 -117981.1944 -117981.1937 -117981.2697 0.0005 -5.0831 Dipole moment in unit cell = -0.0000 0.0000 -7.3975 D Electric field for dipole correction = 0.000000 -0.000000 0.002045 Ry/Bohr/e siesta: E_KS(eV) = -117981.1937 siesta: Atomic forces (eV/Ang): 1 0.001369 0.010379 0.021830 2 -0.003970 0.011739 0.009067 3 0.012003 -0.016767 -0.001020 4 -0.007629 0.014115 0.020146 5 0.003564 -0.007626 -0.008368 6 -0.002777 -0.011138 0.004113 7 -0.013515 -0.039515 -0.028391 8 0.012630 0.012497 0.013039 9 -0.009401 0.006734 -0.017992 10 0.005538 -0.035076 0.010270 11 -0.011160 -0.008075 0.042477 12 -0.044424 0.021212 0.020785 13 0.007122 0.003419 -0.021432 14 -0.012651 0.025071 0.044799 15 0.008357 -0.021627 0.003084 16 0.025920 -0.017619 0.013717 17 0.003405 -0.002994 -0.020701 18 -0.002093 -0.006196 0.001883 19 -0.001505 -0.037883 -0.006380 20 0.045673 0.000738 0.000212 21 0.012851 0.055712 -0.019045 22 0.035220 -0.026835 -0.033142 23 -0.007452 0.021614 0.027186 24 0.006019 -0.026442 -0.009048 25 0.013238 -0.008633 -0.012716 26 -0.001652 -0.002852 0.017296 27 -0.006729 -0.013518 -0.007499 28 0.005708 -0.002700 0.005896 29 0.000047 -0.008512 0.012898 30 -0.002354 0.073862 0.024432 31 0.005061 -0.009128 -0.002343 32 -0.025411 0.015567 -0.035524 33 0.005804 -0.003413 0.003283 34 -0.005067 0.020112 0.027045 35 -0.002507 0.002653 0.003678 36 -0.001232 0.002068 -0.011678 37 0.018716 -0.011161 0.007713 38 -0.002512 0.002918 0.018443 39 -0.016405 0.020274 -0.016949 40 -0.009964 0.005598 -0.006465 41 0.005677 0.001933 -0.046124 42 0.010645 0.006211 -0.003097 43 -0.005030 -0.006265 0.000355 44 -0.006010 0.004751 -0.008982 45 0.002945 -0.005094 -0.023429 46 -0.020311 0.079108 -0.000340 47 -0.003382 -0.015189 0.005530 48 0.016030 0.009318 0.000072 49 -0.007245 0.011425 0.558922 50 -0.006380 -0.069636 0.251369 51 0.005149 -0.005164 0.055425 52 0.061418 -0.050334 0.395761 53 0.006634 0.020243 0.112093 54 -0.056400 -0.061367 0.408301 55 -0.043578 0.061029 0.569936 56 0.012324 -0.019480 0.204947 57 0.035781 0.054670 0.496618 58 -0.069037 -0.016207 0.060713 59 0.001345 0.010703 0.197077 60 0.034031 0.029551 0.001845 61 -0.010639 0.039956 0.125606 62 -0.006778 -0.055093 -0.052963 63 0.071780 0.014528 0.052729 64 0.009232 -0.017753 -0.022793 65 -0.052708 0.008551 0.059257 66 -0.011393 -0.019919 0.047732 67 -0.014314 -0.036959 -0.093585 68 -0.003868 0.059241 -0.139069 69 -0.024830 -0.082513 -0.083264 70 -0.007352 0.054026 -0.068573 71 0.041164 -0.085590 -0.096968 72 0.016342 0.068967 -0.077514 73 0.000948 -0.001359 -0.053263 74 -0.003723 0.014579 -0.011839 75 -0.005834 0.001418 -0.035371 76 0.001414 0.014141 0.003380 77 0.009314 0.001282 -0.040455 78 0.005144 0.015282 -0.006180 79 0.002618 0.006483 0.019753 80 0.000754 -0.013683 0.014739 81 0.002762 0.013937 -0.006828 82 0.004649 -0.013166 0.014784 83 -0.002665 0.014273 0.002223 84 -0.003427 -0.017102 0.024688 85 -0.003987 0.034047 0.101022 86 -0.001602 0.039089 0.077714 87 -0.002594 0.035396 0.093403 88 -0.003986 0.041243 0.078875 89 0.004543 0.031588 0.107790 90 0.002703 0.037747 0.081507 91 -0.006388 -0.025845 -0.100473 92 -0.001182 -0.010885 -0.108052 93 0.001476 -0.028381 -0.102888 94 0.002012 -0.007983 -0.105761 95 0.003941 -0.028146 -0.110671 96 -0.001398 -0.005796 -0.105418 97 0.000346 0.023425 0.154753 98 0.001150 0.019919 0.159730 99 0.000984 0.022994 0.152429 100 0.000802 0.020832 0.159364 101 -0.000807 0.021956 0.152540 102 -0.000487 0.020454 0.160066 103 0.001968 -0.015025 0.014372 104 0.001927 -0.021138 0.015434 105 -0.002369 -0.014825 0.015048 106 -0.001118 -0.019408 0.013897 107 0.000838 -0.013722 0.016190 108 0.000343 -0.018645 0.017092 109 0.001087 -0.169995 -0.168167 110 0.000574 -0.169541 -0.172046 111 -0.001273 -0.169127 -0.168360 112 -0.000642 -0.168869 -0.171548 113 -0.000886 -0.168038 -0.168392 114 -0.000863 -0.170389 -0.171689 115 -0.001471 0.067623 -0.202192 116 -0.001600 0.071644 -0.203533 117 0.000714 0.067346 -0.201181 118 -0.000125 0.069803 -0.204661 119 0.000443 0.065340 -0.204294 120 -0.000133 0.070978 -0.203199 121 -0.000490 0.067607 -0.342084 122 -0.000343 0.066221 -0.338797 123 -0.000009 0.068559 -0.336945 124 0.000252 0.067179 -0.335658 125 0.000342 0.067013 -0.350011 126 0.000281 0.064860 -0.350156 127 -0.000069 -0.029906 -0.205444 128 -0.000008 -0.030605 -0.207683 129 0.000031 -0.030755 -0.210389 130 -0.000038 -0.031072 -0.209864 131 0.000049 -0.028775 -0.197139 132 -0.000021 -0.029000 -0.196071 133 -0.020969 0.009379 -0.001164 ---------------------------------------- Tot 0.002978 -0.201324 -1.674881 ---------------------------------------- Max 0.569936 Res 0.093450 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.079108 constrained Stress-tensor-Voigt (kbar): -19.58 -19.20 -9.82 -0.12 -0.48 0.06 (Free)E + p*V (eV/cell) -117927.6708 Target enthalpy (eV/cell) -117981.2698 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 1.816 -0.020 1.733 1.747 1.733 -0.095 -0.084 -0.101 0.007 0.004 0.004 0.006 0.008 2 6.750 1.846 -0.027 1.662 1.908 1.622 -0.078 -0.139 -0.073 0.007 0.006 0.004 0.006 0.006 3 6.739 1.847 -0.026 1.643 1.895 1.641 -0.075 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 4 6.751 1.864 -0.033 1.639 1.864 1.668 -0.078 -0.132 -0.073 0.006 0.007 0.006 0.007 0.006 5 6.740 1.847 -0.026 1.642 1.896 1.641 -0.074 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 6 6.748 1.864 -0.033 1.632 1.864 1.670 -0.076 -0.131 -0.074 0.006 0.007 0.006 0.007 0.006 7 6.752 1.847 -0.027 1.626 1.911 1.658 -0.075 -0.141 -0.075 0.007 0.006 0.004 0.006 0.006 8 6.739 1.847 -0.025 1.631 1.892 1.650 -0.076 -0.135 -0.075 0.007 0.006 0.004 0.006 0.007 9 6.756 1.814 -0.019 1.735 1.742 1.735 -0.094 -0.083 -0.101 0.007 0.004 0.003 0.006 0.008 10 6.750 1.846 -0.027 1.663 1.907 1.623 -0.078 -0.139 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.750 1.861 -0.032 1.661 1.881 1.632 -0.071 -0.134 -0.078 0.006 0.006 0.005 0.007 0.007 12 6.773 1.818 -0.024 1.749 1.749 1.741 -0.108 -0.086 -0.095 0.009 0.007 0.004 0.004 0.006 25 6.795 1.858 -0.040 1.759 1.740 1.749 -0.102 -0.104 -0.098 0.006 0.007 0.006 0.007 0.006 26 6.796 1.859 -0.040 1.749 1.755 1.746 -0.100 -0.108 -0.100 0.006 0.007 0.006 0.008 0.006 27 6.797 1.858 -0.040 1.760 1.743 1.748 -0.102 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.798 1.859 -0.041 1.751 1.756 1.747 -0.101 -0.108 -0.100 0.006 0.008 0.006 0.008 0.007 29 6.834 1.859 -0.046 1.785 1.750 1.771 -0.111 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.797 1.858 -0.040 1.755 1.741 1.757 -0.099 -0.105 -0.102 0.006 0.007 0.006 0.008 0.007 31 6.791 1.859 -0.040 1.750 1.753 1.739 -0.099 -0.107 -0.097 0.006 0.008 0.006 0.007 0.006 32 6.826 1.859 -0.046 1.775 1.743 1.777 -0.108 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.791 1.859 -0.040 1.750 1.753 1.739 -0.099 -0.107 -0.097 0.006 0.008 0.006 0.007 0.006 34 6.827 1.861 -0.046 1.777 1.744 1.775 -0.108 -0.101 -0.109 0.007 0.008 0.006 0.008 0.007 35 6.801 1.860 -0.042 1.754 1.752 1.750 -0.101 -0.108 -0.099 0.007 0.008 0.005 0.008 0.006 36 6.792 1.859 -0.040 1.741 1.755 1.746 -0.098 -0.107 -0.098 0.006 0.008 0.006 0.007 0.006 49 6.814 1.855 -0.041 1.762 1.753 1.763 -0.103 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 50 6.819 1.855 -0.042 1.769 1.752 1.763 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.829 1.854 -0.042 1.771 1.762 1.768 -0.106 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.817 1.855 -0.041 1.767 1.752 1.761 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.829 1.854 -0.042 1.771 1.760 1.768 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.817 1.855 -0.041 1.767 1.752 1.761 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.812 1.856 -0.041 1.757 1.757 1.759 -0.101 -0.108 -0.101 0.007 0.008 0.006 0.008 0.007 56 6.825 1.856 -0.043 1.767 1.760 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.812 1.855 -0.041 1.758 1.756 1.760 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.826 1.856 -0.043 1.767 1.761 1.768 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.824 1.856 -0.043 1.766 1.761 1.765 -0.105 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 60 6.831 1.855 -0.043 1.769 1.763 1.772 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.160 0.362 0.221 1.970 1.979 1.970 1.980 1.961 0.009 0.007 0.009 0.006 0.009 0.232 0.231 0.213 14 11.136 0.308 0.260 1.955 1.973 1.964 1.972 1.950 0.010 0.009 0.011 0.010 0.011 0.232 0.237 0.235 15 11.157 0.360 0.220 1.970 1.979 1.969 1.980 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.231 0.215 16 11.137 0.305 0.262 1.955 1.973 1.964 1.972 1.950 0.010 0.009 0.011 0.010 0.010 0.232 0.238 0.236 17 11.146 0.298 0.295 1.979 1.967 1.969 1.982 1.968 0.007 0.007 0.008 0.006 0.004 0.223 0.231 0.201 18 11.147 0.334 0.236 1.956 1.981 1.969 1.977 1.969 0.008 0.006 0.010 0.008 0.009 0.205 0.234 0.244 19 11.142 0.326 0.248 1.949 1.975 1.965 1.976 1.959 0.010 0.009 0.011 0.008 0.011 0.233 0.234 0.229 20 11.150 0.290 0.303 1.971 1.977 1.969 1.970 1.976 0.004 0.007 0.009 0.007 0.006 0.210 0.231 0.220 21 11.143 0.327 0.247 1.949 1.975 1.965 1.976 1.959 0.010 0.009 0.011 0.008 0.011 0.233 0.234 0.229 22 11.154 0.295 0.304 1.972 1.977 1.968 1.970 1.976 0.004 0.007 0.009 0.007 0.006 0.208 0.230 0.222 23 11.132 0.319 0.249 1.955 1.973 1.961 1.974 1.954 0.011 0.009 0.011 0.009 0.011 0.230 0.234 0.231 24 11.162 0.327 0.251 1.965 1.974 1.969 1.977 1.949 0.009 0.008 0.010 0.007 0.009 0.234 0.236 0.236 37 11.201 0.389 0.209 1.976 1.979 1.974 1.978 1.973 0.006 0.005 0.007 0.006 0.006 0.231 0.226 0.235 38 11.179 0.359 0.223 1.974 1.979 1.972 1.979 1.974 0.006 0.005 0.008 0.005 0.006 0.233 0.225 0.231 39 11.163 0.332 0.236 1.975 1.979 1.973 1.979 1.974 0.006 0.005 0.006 0.005 0.006 0.228 0.227 0.231 40 11.192 0.378 0.214 1.974 1.979 1.973 1.979 1.975 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.231 41 11.166 0.334 0.236 1.975 1.979 1.973 1.979 1.974 0.006 0.005 0.006 0.005 0.006 0.228 0.228 0.232 42 11.193 0.377 0.215 1.974 1.979 1.973 1.979 1.975 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.231 43 11.195 0.385 0.211 1.974 1.979 1.974 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.230 0.223 0.235 44 11.187 0.345 0.236 1.976 1.978 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.234 0.231 0.233 45 11.183 0.348 0.232 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.228 0.229 0.237 46 11.165 0.327 0.240 1.975 1.978 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.005 0.232 0.228 0.229 47 11.194 0.383 0.212 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 48 11.184 0.339 0.239 1.975 1.979 1.972 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.232 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 0.227 0.233 62 11.173 0.326 0.241 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.232 0.232 63 11.170 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 64 11.163 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.228 0.232 65 11.170 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 66 11.159 0.317 0.243 1.976 1.980 1.974 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.226 0.231 67 11.167 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.227 0.229 68 11.177 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.230 0.231 69 11.176 0.345 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.229 70 11.172 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 71 11.176 0.345 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.229 72 11.173 0.342 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.229 0.231 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 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 2.043 0.503 0.035 0.202 0.233 0.209 0.115 0.073 0.112 0.138 0.103 0.071 0.107 0.142 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1397 MB siesta: ============================== Begin CG move = 53 ============================== outcoor: Atomic coordinates (fractional): 0.46493678 0.42764274 0.38014682 1 1 O 0.48312317 0.91176347 0.37681955 1 2 O 0.98691615 0.17024074 0.37590599 1 3 O 0.98313111 0.67265451 0.37908495 1 4 O 0.64802994 0.16990030 0.37602148 1 5 O 0.65385413 0.67263437 0.37978408 1 6 O 0.81772036 0.42221602 0.37807807 1 7 O 0.81726713 0.92242917 0.37498023 1 8 O 0.16856789 0.42899631 0.37931693 1 9 O 0.15223777 0.91206506 0.37661017 1 10 O 0.31799909 0.15988577 0.37917850 1 11 O 0.31833688 0.64806809 0.37992615 1 12 O 0.65167561 0.33768352 0.36806554 2 13 Zn 0.65261882 0.83630586 0.36670993 2 14 Zn 0.98378931 0.33826569 0.36801246 2 15 Zn 0.98203798 0.83730932 0.36635069 2 16 Zn 0.31740510 0.30920159 0.36156143 2 17 Zn 0.31783203 0.82874535 0.36794679 2 18 Zn 0.48474569 0.07902804 0.36763110 2 19 Zn 0.50694671 0.59716936 0.36124722 2 20 Zn 0.15056970 0.07828615 0.36768736 2 21 Zn 0.12950512 0.60414683 0.35954286 2 22 Zn 0.81773206 0.08888392 0.36568954 2 23 Zn 0.81802034 0.58886736 0.36798818 2 24 Zn 0.64853346 0.33139204 0.32461752 1 25 O 0.65042475 0.82781808 0.32303924 1 26 O 0.98667101 0.33190633 0.32448941 1 27 O 0.98465275 0.82783213 0.32295930 1 28 O 0.31764820 0.32950811 0.32121310 1 29 O 0.31771737 0.82680423 0.32457769 1 30 O 0.48323449 0.08076713 0.32337309 1 31 O 0.48307083 0.58138073 0.32123679 1 32 O 0.15201047 0.08054825 0.32338644 1 33 O 0.15045469 0.58262504 0.31971570 1 34 O 0.81763561 0.08109288 0.32214063 1 35 O 0.81563740 0.58019284 0.32378443 1 36 O 0.81728992 0.41220476 0.31024971 2 37 Zn 0.81742047 0.91263088 0.30954029 2 38 Zn 0.14931568 0.41201616 0.30880376 2 39 Zn 0.15151263 0.91276718 0.30988040 2 40 Zn 0.48624945 0.41217740 0.30888841 2 41 Zn 0.48388206 0.91285246 0.30993004 2 42 Zn 0.64994801 0.16376834 0.30925583 2 43 Zn 0.65319453 0.66336731 0.30768552 2 44 Zn 0.31760464 0.16020889 0.30784674 2 45 Zn 0.31822520 0.66894924 0.30732168 2 46 Zn 0.98565195 0.16374815 0.30930594 2 47 Zn 0.97497821 0.66345205 0.30753121 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 0.31613535 0.50085881 0.39123922 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 -7.3125 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 -117981.1906 -117981.1883 -117981.2644 0.0362 -5.0952 Dipole moment in unit cell = -0.0000 0.0000 -11.9588 D Electric field for dipole correction = 0.000000 -0.000000 0.003305 Ry/Bohr/e siesta: 2 -117982.3012 -117981.0209 -117981.1008 1.1486 -4.1968 Dipole moment in unit cell = -0.0000 0.0000 -7.4756 D Electric field for dipole correction = 0.000000 -0.000000 0.002066 Ry/Bohr/e siesta: 3 -117981.1904 -117981.1864 -117981.2375 0.0374 -5.0786 Dipole moment in unit cell = -0.0000 0.0000 -7.4909 D Electric field for dipole correction = 0.000000 -0.000000 0.002071 Ry/Bohr/e siesta: 4 -117981.1906 -117981.1861 -117981.2617 0.0371 -5.0766 Dipole moment in unit cell = -0.0000 0.0000 -7.4566 D Electric field for dipole correction = 0.000000 -0.000000 0.002061 Ry/Bohr/e siesta: 5 -117981.1900 -117981.1865 -117981.2617 0.0336 -5.0786 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: 6 -117981.1894 -117981.1870 -117981.2626 0.0314 -5.0816 Dipole moment in unit cell = -0.0000 0.0000 -7.4184 D Electric field for dipole correction = 0.000000 -0.000000 0.002050 Ry/Bohr/e siesta: 7 -117981.1894 -117981.1868 -117981.2631 0.0154 -5.0774 Dipole moment in unit cell = -0.0000 0.0000 -7.3852 D Electric field for dipole correction = 0.000000 -0.000000 0.002041 Ry/Bohr/e siesta: 8 -117981.1887 -117981.1873 -117981.2633 0.0126 -5.0815 Dipole moment in unit cell = -0.0000 0.0000 -7.3932 D Electric field for dipole correction = 0.000000 -0.000000 0.002043 Ry/Bohr/e siesta: 9 -117981.1893 -117981.1872 -117981.2641 0.0080 -5.0806 Dipole moment in unit cell = -0.0000 0.0000 -7.3904 D Electric field for dipole correction = 0.000000 -0.000000 0.002043 Ry/Bohr/e siesta: 10 -117981.1892 -117981.1872 -117981.2636 0.0068 -5.0811 Dipole moment in unit cell = -0.0000 0.0000 -7.4055 D Electric field for dipole correction = 0.000000 -0.000000 0.002047 Ry/Bohr/e siesta: 11 -117981.1892 -117981.1873 -117981.2637 0.0029 -5.0804 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: 12 -117981.1892 -117981.1876 -117981.2635 0.0015 -5.0789 Dipole moment in unit cell = -0.0000 0.0000 -7.4126 D Electric field for dipole correction = 0.000000 -0.000000 0.002049 Ry/Bohr/e siesta: 13 -117981.1890 -117981.1878 -117981.2637 0.0012 -5.0796 Dipole moment in unit cell = -0.0000 0.0000 -7.4128 D Electric field for dipole correction = 0.000000 -0.000000 0.002049 Ry/Bohr/e siesta: 14 -117981.1888 -117981.1880 -117981.2642 0.0006 -5.0801 Dipole moment in unit cell = -0.0000 0.0000 -7.4127 D Electric field for dipole correction = 0.000000 -0.000000 0.002049 Ry/Bohr/e siesta: 15 -117981.1889 -117981.1881 -117981.2643 0.0006 -5.0802 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: 16 -117981.1888 -117981.1882 -117981.2645 0.0003 -5.0809 Dipole moment in unit cell = -0.0000 0.0000 -7.4099 D Electric field for dipole correction = 0.000000 -0.000000 0.002048 Ry/Bohr/e siesta: E_KS(eV) = -117981.1883 siesta: Atomic forces (eV/Ang): 1 0.036583 -0.045261 0.016137 2 0.019808 0.062654 0.007851 3 0.035541 -0.028536 -0.015075 4 -0.081074 0.065372 0.033420 5 0.060827 0.000689 -0.017492 6 -0.024429 -0.050919 -0.020472 7 -0.057129 -0.078415 -0.033220 8 0.014823 0.031742 0.027778 9 0.032000 0.005123 -0.018621 10 -0.042538 -0.118997 0.033912 11 -0.087672 -0.080903 0.051805 12 -0.087109 0.155389 0.004931 13 0.000686 0.043676 0.020590 14 -0.039345 0.046756 0.070649 15 0.052575 -0.023978 -0.001324 16 0.067958 -0.042304 0.021839 17 -0.001528 -0.009592 -0.147112 18 0.004870 -0.030145 -0.007825 19 0.016178 -0.125031 -0.005280 20 0.113620 0.087824 0.014992 21 0.004276 0.208967 -0.029980 22 0.145999 -0.072964 -0.024174 23 -0.033957 0.092785 0.033888 24 -0.042808 -0.097543 0.034032 25 0.026451 -0.000227 0.004262 26 0.008588 -0.007743 0.042840 27 -0.057742 -0.018176 0.017972 28 -0.008640 -0.007824 0.010716 29 0.015183 -0.032925 0.126860 30 -0.012141 0.130651 0.048438 31 0.012844 -0.013237 -0.035722 32 -0.005297 -0.017006 -0.059480 33 0.014014 -0.002204 -0.028563 34 -0.034995 0.039727 0.102966 35 0.004919 0.036025 0.045997 36 -0.045631 -0.006939 0.013573 37 0.053702 -0.026850 0.002367 38 0.011910 0.005639 0.034455 39 0.003758 0.035428 -0.032050 40 -0.002481 0.000271 -0.025190 41 -0.029946 0.015552 -0.050480 42 0.000862 0.013253 -0.015810 43 -0.010089 -0.013974 0.009484 44 0.007453 0.015728 -0.002319 45 0.000539 0.010293 -0.025962 46 -0.031525 0.048313 -0.026046 47 -0.026058 0.014128 0.031892 48 0.027663 0.028629 0.047632 49 -0.008347 0.012056 0.574626 50 -0.005400 -0.075080 0.237852 51 0.000287 -0.007647 0.022946 52 0.060450 -0.046720 0.418710 53 0.012807 0.024114 0.102968 54 -0.055648 -0.058018 0.431746 55 -0.047550 0.055567 0.566205 56 0.014458 -0.018147 0.200323 57 0.040668 0.045801 0.491379 58 -0.069535 -0.008491 0.014998 59 0.000115 -0.001149 0.212516 60 0.038475 0.040700 -0.009250 61 -0.011184 0.040070 0.127405 62 -0.009643 -0.063814 -0.051845 63 0.069083 0.013842 0.050186 64 0.004547 -0.020915 -0.019208 65 -0.049239 0.008552 0.054013 66 -0.003478 -0.026556 0.056483 67 -0.015830 -0.033094 -0.083354 68 -0.002916 0.058946 -0.141574 69 -0.025596 -0.075252 -0.075926 70 -0.005813 0.056792 -0.070405 71 0.043559 -0.079516 -0.091787 72 0.013897 0.069081 -0.077411 73 0.001031 -0.001436 -0.052419 74 -0.003333 0.015867 -0.012870 75 -0.005487 0.001540 -0.036132 76 0.001642 0.014617 0.001529 77 0.008850 0.001211 -0.041132 78 0.004643 0.016248 -0.007388 79 0.002946 0.005768 0.017764 80 0.000544 -0.012724 0.013177 81 0.002499 0.012609 -0.009183 82 0.004533 -0.013218 0.015209 83 -0.002774 0.013098 0.000168 84 -0.003118 -0.016905 0.024462 85 -0.003569 0.034993 0.100825 86 -0.001495 0.038337 0.077270 87 -0.002572 0.036009 0.093958 88 -0.003752 0.041080 0.079844 89 0.004093 0.032452 0.107677 90 0.002389 0.037093 0.081819 91 -0.006407 -0.026131 -0.099219 92 -0.000489 -0.010843 -0.107790 93 0.001498 -0.028794 -0.101588 94 0.001814 -0.008198 -0.105864 95 0.003950 -0.028212 -0.109626 96 -0.001884 -0.005839 -0.104994 97 0.000316 0.023344 0.154569 98 0.001125 0.019915 0.159376 99 0.000920 0.022819 0.152294 100 0.000803 0.020952 0.159262 101 -0.000717 0.021803 0.152381 102 -0.000392 0.020568 0.159888 103 0.001979 -0.014894 0.014067 104 0.001985 -0.021129 0.015605 105 -0.002356 -0.014765 0.014688 106 -0.001031 -0.019417 0.013757 107 0.000801 -0.013640 0.015946 108 0.000219 -0.018665 0.016995 109 0.001059 -0.169986 -0.168220 110 0.000506 -0.169671 -0.172010 111 -0.001236 -0.169109 -0.168422 112 -0.000542 -0.168975 -0.171575 113 -0.000898 -0.167914 -0.168540 114 -0.000910 -0.170536 -0.171717 115 -0.001474 0.067739 -0.202217 116 -0.001517 0.071577 -0.203650 117 0.000678 0.067478 -0.201200 118 -0.000232 0.069709 -0.204727 119 0.000481 0.065449 -0.204316 120 -0.000111 0.070890 -0.203156 121 -0.000477 0.067577 -0.342096 122 -0.000320 0.066269 -0.338864 123 -0.000008 0.068533 -0.336949 124 0.000258 0.067246 -0.335695 125 0.000349 0.067014 -0.350014 126 0.000246 0.064909 -0.350206 127 -0.000066 -0.029914 -0.205431 128 -0.000006 -0.030595 -0.207677 129 0.000031 -0.030756 -0.210377 130 -0.000036 -0.031056 -0.209853 131 0.000049 -0.028779 -0.197125 132 -0.000025 -0.028990 -0.196065 133 -0.172379 -0.048298 0.036538 ---------------------------------------- Tot -0.147712 -0.100629 -1.398564 ---------------------------------------- Max 0.574626 Res 0.098544 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.208967 constrained Stress-tensor-Voigt (kbar): -19.54 -19.32 -9.78 -0.09 -0.47 0.17 (Free)E + p*V (eV/cell) -117927.6151 Target enthalpy (eV/cell) -117981.2646 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 1.817 -0.021 1.735 1.747 1.735 -0.096 -0.084 -0.101 0.007 0.005 0.004 0.006 0.008 2 6.750 1.846 -0.027 1.662 1.908 1.622 -0.078 -0.139 -0.073 0.007 0.006 0.004 0.006 0.006 3 6.737 1.847 -0.026 1.643 1.894 1.640 -0.074 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 4 6.750 1.865 -0.033 1.639 1.861 1.668 -0.078 -0.131 -0.073 0.006 0.007 0.006 0.007 0.006 5 6.739 1.847 -0.026 1.643 1.895 1.640 -0.074 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 6 6.747 1.865 -0.033 1.631 1.864 1.670 -0.076 -0.131 -0.074 0.006 0.007 0.006 0.007 0.006 7 6.751 1.847 -0.027 1.625 1.910 1.659 -0.075 -0.140 -0.075 0.007 0.006 0.004 0.006 0.006 8 6.741 1.847 -0.026 1.632 1.894 1.650 -0.076 -0.135 -0.075 0.007 0.006 0.004 0.006 0.007 9 6.755 1.814 -0.019 1.735 1.742 1.733 -0.094 -0.083 -0.101 0.006 0.004 0.003 0.006 0.008 10 6.752 1.845 -0.027 1.662 1.908 1.624 -0.078 -0.139 -0.074 0.007 0.006 0.004 0.006 0.006 11 6.749 1.862 -0.032 1.661 1.879 1.633 -0.071 -0.134 -0.079 0.006 0.006 0.005 0.007 0.007 12 6.776 1.818 -0.024 1.753 1.749 1.742 -0.109 -0.086 -0.096 0.009 0.007 0.004 0.004 0.006 25 6.796 1.858 -0.040 1.760 1.741 1.750 -0.102 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 26 6.795 1.858 -0.040 1.749 1.756 1.745 -0.099 -0.108 -0.099 0.006 0.007 0.006 0.008 0.006 27 6.796 1.858 -0.040 1.759 1.743 1.748 -0.102 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.797 1.859 -0.041 1.751 1.756 1.747 -0.101 -0.108 -0.100 0.006 0.008 0.006 0.008 0.007 29 6.832 1.859 -0.046 1.783 1.751 1.770 -0.110 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.799 1.858 -0.040 1.755 1.742 1.758 -0.099 -0.105 -0.103 0.006 0.007 0.006 0.008 0.007 31 6.791 1.859 -0.040 1.751 1.751 1.739 -0.099 -0.107 -0.097 0.006 0.008 0.006 0.007 0.006 32 6.826 1.859 -0.045 1.775 1.743 1.777 -0.108 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.791 1.859 -0.040 1.751 1.752 1.739 -0.099 -0.107 -0.097 0.006 0.008 0.006 0.007 0.006 34 6.826 1.861 -0.046 1.775 1.743 1.775 -0.108 -0.101 -0.109 0.007 0.008 0.006 0.008 0.007 35 6.801 1.860 -0.042 1.754 1.753 1.750 -0.100 -0.108 -0.099 0.007 0.008 0.005 0.008 0.006 36 6.793 1.859 -0.040 1.742 1.755 1.747 -0.098 -0.107 -0.098 0.006 0.008 0.006 0.007 0.006 49 6.814 1.855 -0.041 1.761 1.753 1.762 -0.102 -0.105 -0.103 0.007 0.008 0.006 0.007 0.006 50 6.819 1.855 -0.042 1.769 1.752 1.764 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.830 1.854 -0.042 1.771 1.762 1.767 -0.106 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.816 1.855 -0.041 1.767 1.752 1.761 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.829 1.854 -0.042 1.770 1.761 1.768 -0.106 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.816 1.855 -0.041 1.766 1.752 1.761 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.812 1.856 -0.041 1.757 1.757 1.759 -0.101 -0.108 -0.101 0.007 0.008 0.006 0.008 0.007 56 6.825 1.856 -0.043 1.767 1.760 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.812 1.856 -0.041 1.758 1.756 1.760 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.827 1.856 -0.043 1.768 1.761 1.769 -0.106 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.824 1.856 -0.043 1.766 1.761 1.764 -0.105 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 60 6.831 1.855 -0.043 1.769 1.763 1.772 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.773 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 11.161 0.363 0.221 1.970 1.979 1.970 1.981 1.962 0.009 0.007 0.009 0.006 0.009 0.232 0.231 0.213 14 11.136 0.309 0.260 1.954 1.973 1.964 1.972 1.950 0.010 0.009 0.011 0.010 0.011 0.231 0.237 0.235 15 11.158 0.361 0.220 1.969 1.979 1.969 1.980 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.231 0.214 16 11.137 0.306 0.261 1.956 1.973 1.964 1.972 1.951 0.010 0.009 0.011 0.010 0.010 0.231 0.237 0.236 17 11.148 0.299 0.295 1.979 1.967 1.969 1.982 1.968 0.007 0.007 0.009 0.006 0.004 0.223 0.232 0.201 18 11.146 0.334 0.236 1.956 1.981 1.969 1.977 1.969 0.008 0.006 0.010 0.008 0.009 0.205 0.233 0.244 19 11.142 0.326 0.248 1.948 1.975 1.965 1.976 1.960 0.010 0.009 0.011 0.008 0.011 0.233 0.234 0.229 20 11.149 0.289 0.304 1.971 1.977 1.969 1.971 1.976 0.004 0.007 0.009 0.007 0.006 0.210 0.231 0.220 21 11.142 0.327 0.247 1.949 1.975 1.965 1.976 1.960 0.010 0.009 0.011 0.008 0.011 0.233 0.233 0.229 22 11.156 0.297 0.303 1.972 1.977 1.968 1.969 1.976 0.004 0.007 0.009 0.007 0.006 0.208 0.230 0.222 23 11.134 0.321 0.248 1.955 1.973 1.961 1.974 1.955 0.011 0.009 0.011 0.009 0.011 0.231 0.234 0.231 24 11.162 0.328 0.251 1.965 1.974 1.969 1.976 1.949 0.009 0.008 0.010 0.007 0.009 0.234 0.236 0.236 37 11.202 0.390 0.208 1.976 1.979 1.974 1.979 1.973 0.006 0.005 0.007 0.006 0.006 0.231 0.226 0.235 38 11.179 0.359 0.224 1.974 1.979 1.972 1.979 1.974 0.006 0.005 0.008 0.005 0.006 0.233 0.225 0.231 39 11.162 0.330 0.237 1.975 1.979 1.973 1.979 1.974 0.006 0.005 0.006 0.005 0.006 0.228 0.227 0.231 40 11.193 0.378 0.214 1.974 1.979 1.973 1.979 1.975 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.231 41 11.166 0.333 0.236 1.975 1.979 1.973 1.979 1.974 0.006 0.005 0.006 0.005 0.006 0.228 0.228 0.232 42 11.193 0.378 0.215 1.974 1.979 1.973 1.979 1.975 0.006 0.005 0.008 0.005 0.006 0.236 0.225 0.231 43 11.195 0.385 0.211 1.974 1.979 1.974 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.230 0.223 0.235 44 11.188 0.345 0.235 1.976 1.978 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.235 0.231 0.234 45 11.184 0.349 0.232 1.975 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.006 0.006 0.229 0.229 0.236 46 11.163 0.325 0.242 1.975 1.978 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.005 0.232 0.228 0.229 47 11.194 0.383 0.211 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 48 11.183 0.336 0.241 1.975 1.979 1.972 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.232 0.233 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 0.233 62 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 0.232 0.232 0.232 63 11.170 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.230 0.233 64 11.163 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.228 0.232 65 11.171 0.329 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.230 0.233 66 11.159 0.317 0.244 1.976 1.980 1.974 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.226 0.231 67 11.167 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.227 0.229 68 11.177 0.344 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.230 0.231 69 11.176 0.345 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.229 70 11.172 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 71 11.176 0.345 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.229 72 11.173 0.342 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.229 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 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 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 2.039 0.501 0.035 0.201 0.233 0.209 0.115 0.073 0.112 0.138 0.103 0.071 0.107 0.142 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1399 MB siesta: ============================== Begin CG move = 54 ============================== outcoor: Atomic coordinates (fractional): 0.46442960 0.42749739 0.38020991 1 1 O 0.48330683 0.91184703 0.37677649 1 2 O 0.98709242 0.17032802 0.37588716 1 3 O 0.98221368 0.67282074 0.37901894 1 4 O 0.64809739 0.17002844 0.37602053 1 5 O 0.65354632 0.67268896 0.37973755 1 6 O 0.81749844 0.42173674 0.37819362 1 7 O 0.81719863 0.92275190 0.37496147 1 8 O 0.16846193 0.42880383 0.37936249 1 9 O 0.15185347 0.91178963 0.37663230 1 10 O 0.31765063 0.15905289 0.37900567 1 11 O 0.31774937 0.64867553 0.38003876 1 12 O 0.65134131 0.33789359 0.36820765 2 13 Zn 0.65265818 0.83641330 0.36654362 2 14 Zn 0.98397625 0.33835055 0.36803633 2 15 Zn 0.98189226 0.83727576 0.36629867 2 16 Zn 0.31739966 0.30894210 0.36154377 2 17 Zn 0.31782661 0.82888108 0.36790390 2 18 Zn 0.48500916 0.07875325 0.36758084 2 19 Zn 0.50681090 0.59744809 0.36125917 2 20 Zn 0.15025945 0.07847658 0.36759150 2 21 Zn 0.12979896 0.60434318 0.35969997 2 22 Zn 0.81767827 0.08935983 0.36572881 2 23 Zn 0.81753451 0.58835955 0.36809882 2 24 Zn 0.64863897 0.33157856 0.32470407 1 25 O 0.65048003 0.82789258 0.32301978 1 26 O 0.98629839 0.33218455 0.32456056 1 27 O 0.98452264 0.82791955 0.32294548 1 28 O 0.31761058 0.32947181 0.32136195 1 29 O 0.31764037 0.82648205 0.32453663 1 30 O 0.48332020 0.08069519 0.32322834 1 31 O 0.48323165 0.58101196 0.32123096 1 32 O 0.15193887 0.08055130 0.32321584 1 33 O 0.14995358 0.58254220 0.31991200 1 34 O 0.81767807 0.08145802 0.32224972 1 35 O 0.81512704 0.58004994 0.32386383 1 36 O 0.81734202 0.41221330 0.31016364 2 37 Zn 0.81750261 0.91289079 0.30956862 2 38 Zn 0.14933312 0.41204628 0.30883248 2 39 Zn 0.15158475 0.91264620 0.30982353 2 40 Zn 0.48612068 0.41201780 0.30889007 2 41 Zn 0.48371581 0.91277927 0.30986706 2 42 Zn 0.64999370 0.16393300 0.30928107 2 43 Zn 0.65324215 0.66341747 0.30769738 2 44 Zn 0.31763121 0.16036391 0.30780992 2 45 Zn 0.31801859 0.66777126 0.30732047 2 46 Zn 0.98544353 0.16415950 0.30934015 2 47 Zn 0.97479067 0.66349264 0.30763454 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 0.31540441 0.50092362 0.39131651 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 -7.4683 D Electric field for dipole correction = 0.000000 -0.000000 0.002064 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.1989 -117981.1928 -117981.2691 0.0230 -5.0702 Dipole moment in unit cell = -0.0000 0.0000 -4.9030 D Electric field for dipole correction = 0.000000 -0.000000 0.001355 Ry/Bohr/e siesta: 2 -117982.8081 -117981.1802 -117981.2539 0.1538 -5.0081 Dipole moment in unit cell = -0.0000 0.0000 -7.4130 D Electric field for dipole correction = 0.000000 -0.000000 0.002049 Ry/Bohr/e siesta: 3 -117981.1966 -117981.1935 -117981.2262 0.0208 -5.0772 Dipole moment in unit cell = -0.0000 0.0000 -7.3764 D Electric field for dipole correction = 0.000000 -0.000000 0.002039 Ry/Bohr/e siesta: 4 -117981.1955 -117981.1939 -117981.2691 0.0202 -5.0816 Dipole moment in unit cell = -0.0000 0.0000 -7.3968 D Electric field for dipole correction = 0.000000 -0.000000 0.002044 Ry/Bohr/e siesta: 5 -117981.1956 -117981.1937 -117981.2700 0.0190 -5.0804 Dipole moment in unit cell = -0.0000 0.0000 -7.3976 D Electric field for dipole correction = 0.000000 -0.000000 0.002045 Ry/Bohr/e siesta: 6 -117981.1951 -117981.1937 -117981.2694 0.0128 -5.0849 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: 7 -117981.1949 -117981.1933 -117981.2691 0.0078 -5.0844 Dipole moment in unit cell = -0.0000 0.0000 -7.4047 D Electric field for dipole correction = 0.000000 -0.000000 0.002047 Ry/Bohr/e siesta: 8 -117981.1947 -117981.1935 -117981.2692 0.0061 -5.0852 Dipole moment in unit cell = -0.0000 0.0000 -7.4044 D Electric field for dipole correction = 0.000000 -0.000000 0.002047 Ry/Bohr/e siesta: 9 -117981.1944 -117981.1934 -117981.2696 0.0034 -5.0846 Dipole moment in unit cell = -0.0000 0.0000 -7.4066 D Electric field for dipole correction = 0.000000 -0.000000 0.002047 Ry/Bohr/e siesta: 10 -117981.1943 -117981.1935 -117981.2697 0.0026 -5.0842 Dipole moment in unit cell = -0.0000 0.0000 -7.4109 D Electric field for dipole correction = 0.000000 -0.000000 0.002048 Ry/Bohr/e siesta: 11 -117981.1945 -117981.1937 -117981.2699 0.0020 -5.0830 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: 12 -117981.1945 -117981.1938 -117981.2699 0.0012 -5.0847 Dipole moment in unit cell = -0.0000 0.0000 -7.3964 D Electric field for dipole correction = 0.000000 -0.000000 0.002044 Ry/Bohr/e siesta: 13 -117981.1944 -117981.1938 -117981.2699 0.0008 -5.0844 Dipole moment in unit cell = -0.0000 0.0000 -7.3961 D Electric field for dipole correction = 0.000000 -0.000000 0.002044 Ry/Bohr/e siesta: 14 -117981.1945 -117981.1940 -117981.2700 0.0005 -5.0842 Dipole moment in unit cell = -0.0000 0.0000 -7.3974 D Electric field for dipole correction = 0.000000 -0.000000 0.002045 Ry/Bohr/e siesta: E_KS(eV) = -117981.1940 siesta: Atomic forces (eV/Ang): 1 0.003783 0.005883 0.020559 2 -0.002225 0.016531 0.010301 3 0.014996 -0.018061 -0.001430 4 -0.016007 0.020075 0.019574 5 0.009152 -0.007042 -0.009281 6 -0.006640 -0.013902 0.001525 7 -0.018233 -0.045048 -0.029501 8 0.012052 0.014385 0.015866 9 -0.004123 0.007220 -0.019513 10 0.001748 -0.044055 0.015702 11 -0.020007 -0.016795 0.042801 12 -0.048525 0.033963 0.020607 13 0.006968 0.007259 -0.019326 14 -0.014301 0.026186 0.042880 15 0.012432 -0.020940 0.002486 16 0.029989 -0.019419 0.014294 17 0.001769 -0.000759 -0.033118 18 -0.001905 -0.007687 -0.002174 19 0.000615 -0.045313 -0.005913 20 0.053377 0.009039 0.000736 21 0.012756 0.069877 -0.020195 22 0.046592 -0.032030 -0.033719 23 -0.010968 0.028401 0.027723 24 0.002505 -0.032742 -0.004989 25 0.014600 -0.007413 -0.010354 26 -0.000881 -0.003696 0.020733 27 -0.012052 -0.013027 -0.004439 28 0.004622 -0.004417 0.005314 29 0.001219 -0.009348 0.026618 30 -0.003327 0.078577 0.026305 31 0.006245 -0.009430 -0.007117 32 -0.022903 0.012035 -0.037775 33 0.006553 -0.002798 -0.002208 34 -0.009195 0.022777 0.034460 35 -0.001926 0.005965 0.008166 36 -0.005463 0.000876 -0.008932 37 0.023122 -0.012194 0.001462 38 -0.001125 0.002668 0.019541 39 -0.013545 0.021333 -0.020150 40 -0.007979 0.006383 -0.007737 41 0.002310 0.002618 -0.048496 42 0.009468 0.007593 -0.003367 43 -0.006176 -0.006420 0.001024 44 -0.003474 0.006698 -0.008885 45 0.003318 -0.003137 -0.023854 46 -0.020796 0.081442 -0.002800 47 -0.006475 -0.013201 0.007659 48 0.018228 0.012025 0.002318 49 -0.007093 0.011742 0.561181 50 -0.006244 -0.070635 0.250378 51 0.004609 -0.005172 0.052078 52 0.060841 -0.050283 0.399443 53 0.006877 0.021485 0.111408 54 -0.055818 -0.061316 0.412082 55 -0.044376 0.060371 0.569542 56 0.012069 -0.019616 0.205107 57 0.036776 0.053798 0.496255 58 -0.068468 -0.015623 0.055835 59 0.001079 0.009739 0.199252 60 0.034683 0.031156 0.001387 61 -0.010650 0.040036 0.126093 62 -0.007091 -0.055418 -0.052769 63 0.071385 0.014309 0.051737 64 0.008971 -0.018062 -0.022797 65 -0.052282 0.008344 0.057875 66 -0.010868 -0.020467 0.049137 67 -0.014352 -0.036772 -0.092348 68 -0.003780 0.059012 -0.139973 69 -0.024844 -0.081995 -0.082493 70 -0.007296 0.054266 -0.068943 71 0.041243 -0.085103 -0.096387 72 0.016195 0.069014 -0.077916 73 0.000931 -0.001111 -0.053030 74 -0.003512 0.014353 -0.011569 75 -0.005606 0.001819 -0.035464 76 0.001100 0.013787 0.003542 77 0.009081 0.001653 -0.040573 78 0.005177 0.015000 -0.005700 79 0.002621 0.006736 0.020041 80 0.000648 -0.013917 0.014500 81 0.002769 0.013996 -0.006616 82 0.004665 -0.013279 0.014915 83 -0.002663 0.014104 0.002384 84 -0.003329 -0.017123 0.024730 85 -0.003993 0.034084 0.100846 86 -0.001562 0.039056 0.077403 87 -0.002590 0.035445 0.093389 88 -0.003966 0.041360 0.078749 89 0.004544 0.031621 0.107624 90 0.002653 0.037727 0.081432 91 -0.006362 -0.025964 -0.100676 92 -0.001074 -0.010763 -0.107954 93 0.001453 -0.028529 -0.102913 94 0.001986 -0.007907 -0.105816 95 0.003949 -0.028271 -0.110795 96 -0.001478 -0.005722 -0.105297 97 0.000337 0.023462 0.154665 98 0.001141 0.019816 0.159650 99 0.001003 0.023005 0.152348 100 0.000790 0.020769 0.159267 101 -0.000797 0.021982 0.152469 102 -0.000444 0.020414 0.159972 103 0.001997 -0.014985 0.014249 104 0.001933 -0.021197 0.015391 105 -0.002387 -0.014764 0.014917 106 -0.001091 -0.019453 0.013838 107 0.000844 -0.013673 0.016066 108 0.000330 -0.018714 0.017039 109 0.001083 -0.169981 -0.168190 110 0.000563 -0.169584 -0.172091 111 -0.001267 -0.169109 -0.168384 112 -0.000630 -0.168910 -0.171601 113 -0.000887 -0.168011 -0.168421 114 -0.000872 -0.170429 -0.171727 115 -0.001470 0.067674 -0.202264 116 -0.001586 0.071662 -0.203531 117 0.000702 0.067400 -0.201254 118 -0.000143 0.069818 -0.204648 119 0.000448 0.065390 -0.204360 120 -0.000129 0.070993 -0.203182 121 -0.000491 0.067558 -0.342297 122 -0.000326 0.066201 -0.339056 123 -0.000017 0.068519 -0.337146 124 0.000249 0.067156 -0.335917 125 0.000340 0.066964 -0.350228 126 0.000283 0.064847 -0.350400 127 -0.000068 -0.029879 -0.205187 128 -0.000006 -0.030561 -0.207425 129 0.000031 -0.030725 -0.210133 130 -0.000038 -0.031027 -0.209603 131 0.000049 -0.028747 -0.196881 132 -0.000024 -0.028957 -0.195815 133 -0.033317 0.002240 0.002382 ---------------------------------------- Tot -0.006697 -0.180936 -1.665794 ---------------------------------------- Max 0.569542 Res 0.093730 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.081442 constrained Stress-tensor-Voigt (kbar): -19.58 -19.21 -9.81 -0.11 -0.47 0.07 (Free)E + p*V (eV/cell) -117927.6631 Target enthalpy (eV/cell) -117981.2701 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 1.816 -0.020 1.733 1.747 1.733 -0.096 -0.084 -0.101 0.007 0.005 0.004 0.006 0.008 2 6.750 1.846 -0.027 1.662 1.907 1.622 -0.078 -0.139 -0.073 0.007 0.006 0.004 0.006 0.006 3 6.739 1.847 -0.026 1.643 1.895 1.641 -0.075 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 4 6.751 1.864 -0.033 1.639 1.864 1.668 -0.078 -0.132 -0.073 0.006 0.007 0.006 0.007 0.006 5 6.739 1.847 -0.026 1.642 1.896 1.641 -0.074 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 6 6.748 1.864 -0.033 1.632 1.864 1.670 -0.076 -0.131 -0.074 0.006 0.007 0.006 0.007 0.006 7 6.752 1.847 -0.027 1.626 1.911 1.658 -0.075 -0.141 -0.076 0.007 0.006 0.004 0.006 0.006 8 6.739 1.847 -0.026 1.631 1.892 1.650 -0.076 -0.135 -0.075 0.007 0.006 0.004 0.006 0.007 9 6.756 1.814 -0.019 1.735 1.742 1.735 -0.094 -0.083 -0.101 0.007 0.004 0.003 0.006 0.008 10 6.750 1.846 -0.027 1.663 1.907 1.623 -0.078 -0.139 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.750 1.861 -0.032 1.661 1.881 1.632 -0.071 -0.134 -0.078 0.006 0.006 0.005 0.007 0.007 12 6.774 1.818 -0.024 1.749 1.749 1.741 -0.108 -0.086 -0.095 0.009 0.007 0.004 0.004 0.006 25 6.795 1.858 -0.040 1.759 1.740 1.749 -0.102 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 26 6.796 1.859 -0.040 1.749 1.755 1.746 -0.100 -0.108 -0.100 0.006 0.007 0.006 0.008 0.006 27 6.797 1.858 -0.040 1.760 1.743 1.748 -0.102 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.798 1.859 -0.041 1.751 1.756 1.747 -0.100 -0.108 -0.100 0.006 0.008 0.006 0.008 0.007 29 6.833 1.859 -0.046 1.784 1.750 1.770 -0.111 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.797 1.858 -0.040 1.755 1.741 1.757 -0.099 -0.105 -0.102 0.006 0.007 0.006 0.008 0.007 31 6.791 1.859 -0.040 1.750 1.753 1.739 -0.099 -0.107 -0.097 0.006 0.008 0.006 0.007 0.006 32 6.826 1.859 -0.045 1.775 1.743 1.777 -0.108 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.791 1.859 -0.040 1.750 1.753 1.739 -0.099 -0.107 -0.097 0.006 0.008 0.006 0.007 0.006 34 6.827 1.861 -0.046 1.776 1.744 1.775 -0.108 -0.101 -0.109 0.007 0.008 0.006 0.008 0.007 35 6.801 1.860 -0.042 1.754 1.752 1.750 -0.101 -0.108 -0.099 0.007 0.008 0.005 0.008 0.006 36 6.792 1.859 -0.040 1.742 1.755 1.747 -0.098 -0.107 -0.098 0.006 0.008 0.006 0.007 0.006 49 6.814 1.855 -0.041 1.761 1.753 1.763 -0.103 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 50 6.819 1.855 -0.042 1.769 1.752 1.763 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.829 1.854 -0.042 1.771 1.762 1.768 -0.106 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.817 1.855 -0.041 1.767 1.752 1.761 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.829 1.854 -0.042 1.770 1.760 1.768 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.817 1.855 -0.041 1.767 1.752 1.761 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.812 1.856 -0.041 1.757 1.757 1.759 -0.101 -0.108 -0.101 0.007 0.008 0.006 0.008 0.007 56 6.825 1.856 -0.043 1.767 1.760 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.812 1.856 -0.041 1.758 1.756 1.760 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.826 1.856 -0.043 1.767 1.761 1.768 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.824 1.856 -0.043 1.766 1.761 1.765 -0.105 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 60 6.831 1.855 -0.043 1.769 1.763 1.772 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.160 0.362 0.221 1.970 1.979 1.970 1.980 1.961 0.009 0.007 0.009 0.006 0.009 0.232 0.231 0.213 14 11.136 0.308 0.260 1.955 1.973 1.964 1.972 1.950 0.010 0.009 0.011 0.010 0.011 0.232 0.237 0.235 15 11.157 0.360 0.220 1.970 1.979 1.969 1.980 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.231 0.215 16 11.137 0.305 0.262 1.955 1.973 1.964 1.972 1.950 0.010 0.009 0.011 0.010 0.010 0.232 0.238 0.236 17 11.146 0.299 0.294 1.979 1.967 1.969 1.982 1.968 0.007 0.007 0.008 0.006 0.004 0.223 0.231 0.201 18 11.146 0.334 0.236 1.956 1.981 1.969 1.977 1.969 0.008 0.006 0.010 0.008 0.009 0.205 0.233 0.244 19 11.142 0.326 0.248 1.949 1.975 1.965 1.976 1.959 0.010 0.009 0.011 0.008 0.011 0.233 0.234 0.229 20 11.150 0.290 0.303 1.971 1.977 1.969 1.970 1.976 0.004 0.007 0.009 0.007 0.006 0.210 0.231 0.220 21 11.143 0.327 0.247 1.949 1.975 1.965 1.976 1.959 0.010 0.009 0.011 0.008 0.011 0.233 0.234 0.229 22 11.154 0.295 0.304 1.972 1.977 1.968 1.970 1.976 0.004 0.007 0.009 0.007 0.006 0.208 0.230 0.222 23 11.132 0.319 0.249 1.955 1.973 1.961 1.974 1.954 0.011 0.009 0.011 0.009 0.011 0.230 0.234 0.231 24 11.162 0.327 0.251 1.965 1.974 1.969 1.977 1.949 0.009 0.008 0.010 0.007 0.009 0.234 0.236 0.236 37 11.201 0.389 0.209 1.976 1.979 1.974 1.978 1.973 0.006 0.005 0.007 0.006 0.006 0.231 0.226 0.235 38 11.179 0.359 0.223 1.974 1.979 1.972 1.979 1.974 0.006 0.005 0.008 0.005 0.006 0.233 0.225 0.231 39 11.163 0.332 0.236 1.975 1.979 1.973 1.979 1.974 0.006 0.005 0.006 0.005 0.006 0.228 0.227 0.231 40 11.192 0.378 0.214 1.974 1.979 1.973 1.979 1.975 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.231 41 11.166 0.334 0.236 1.975 1.979 1.973 1.979 1.974 0.006 0.005 0.006 0.005 0.006 0.228 0.228 0.232 42 11.193 0.377 0.215 1.974 1.979 1.973 1.979 1.975 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.231 43 11.195 0.385 0.211 1.974 1.979 1.974 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.230 0.223 0.235 44 11.187 0.345 0.236 1.976 1.978 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.234 0.231 0.233 45 11.183 0.349 0.232 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.006 0.006 0.228 0.229 0.237 46 11.165 0.327 0.240 1.975 1.978 1.973 1.979 1.975 0.006 0.005 0.007 0.005 0.005 0.232 0.228 0.229 47 11.194 0.383 0.212 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 48 11.184 0.339 0.240 1.975 1.979 1.972 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.232 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 0.227 0.233 62 11.173 0.326 0.241 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.232 0.232 63 11.170 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 64 11.163 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.228 0.232 65 11.170 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 66 11.159 0.317 0.243 1.976 1.980 1.974 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.226 0.231 67 11.167 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.227 0.229 68 11.177 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.230 0.231 69 11.176 0.345 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.229 70 11.172 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 71 11.176 0.345 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.229 72 11.173 0.342 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.229 0.231 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 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 0.503 0.035 0.202 0.233 0.209 0.115 0.073 0.112 0.138 0.103 0.071 0.107 0.142 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 20. Mean atomic displacement = 0.0053 * Maximum dynamic memory allocated = 1401 MB siesta: ============================== Begin CG move = 55 ============================== outcoor: Atomic coordinates (fractional): 0.46477344 0.42762720 0.38020317 1 1 O 0.48317565 0.91190685 0.37681940 1 2 O 0.98710007 0.17015199 0.37589658 1 3 O 0.98265750 0.67285325 0.37909066 1 4 O 0.64812693 0.16990148 0.37600651 1 5 O 0.65368533 0.67256127 0.37976879 1 6 O 0.81749385 0.42172966 0.37807557 1 7 O 0.81733504 0.92264899 0.37499807 1 8 O 0.16849546 0.42897187 0.37930354 1 9 O 0.15210528 0.91166291 0.37664330 1 10 O 0.31771063 0.15945571 0.37918016 1 11 O 0.31773522 0.64852833 0.38000140 1 12 O 0.65160282 0.33781240 0.36808915 2 13 Zn 0.65252230 0.83652350 0.36671419 2 14 Zn 0.98395730 0.33815658 0.36802545 2 15 Zn 0.98221636 0.83716546 0.36635341 2 16 Zn 0.31741683 0.30909781 0.36150259 2 17 Zn 0.31781512 0.82874506 0.36792706 2 18 Zn 0.48485066 0.07861764 0.36760268 2 19 Zn 0.50731118 0.59733636 0.36125293 2 20 Zn 0.15055118 0.07883031 0.36761913 2 21 Zn 0.12998006 0.60400524 0.35954952 2 22 Zn 0.81762611 0.08925661 0.36574810 2 23 Zn 0.81785515 0.58845324 0.36802239 2 24 Zn 0.64868739 0.33141291 0.32463413 1 25 O 0.65043891 0.82782146 0.32306448 1 26 O 0.98643538 0.33192416 0.32450948 1 27 O 0.98463932 0.82783555 0.32296241 1 28 O 0.31764340 0.32943120 0.32131159 1 29 O 0.31766216 0.82721223 0.32460349 1 30 O 0.48331576 0.08067611 0.32330685 1 31 O 0.48295343 0.58132177 0.32117512 1 32 O 0.15203433 0.08053052 0.32331810 1 33 O 0.15019249 0.58274732 0.31984458 1 34 O 0.81763674 0.08127198 0.32219496 1 35 O 0.81540077 0.58014442 0.32380056 1 36 O 0.81748998 0.41212569 0.31021928 2 37 Zn 0.81744293 0.91274771 0.30958182 2 38 Zn 0.14921672 0.41217164 0.30878296 2 39 Zn 0.15147785 0.91276428 0.30984660 2 40 Zn 0.48621850 0.41213439 0.30881271 2 41 Zn 0.48389266 0.91287590 0.30990080 2 42 Zn 0.64991723 0.16378760 0.30926704 2 43 Zn 0.65318555 0.66343160 0.30767604 2 44 Zn 0.31764061 0.16024665 0.30779519 2 45 Zn 0.31798453 0.66905119 0.30731681 2 46 Zn 0.98552223 0.16381542 0.30933100 2 47 Zn 0.97504900 0.66354867 0.30757414 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 0.31559770 0.50089858 0.39127236 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 -7.4094 D Electric field for dipole correction = 0.000000 -0.000000 0.002048 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.1978 -117981.1788 -117981.2549 0.0133 -5.0907 Dipole moment in unit cell = -0.0000 0.0000 -7.7076 D Electric field for dipole correction = 0.000000 -0.000000 0.002130 Ry/Bohr/e siesta: 2 -117981.2626 -117981.1876 -117981.2642 0.2458 -5.0150 Dipole moment in unit cell = -0.0000 0.0000 -7.4258 D Electric field for dipole correction = 0.000000 -0.000000 0.002052 Ry/Bohr/e siesta: 3 -117981.1976 -117981.1799 -117981.2620 0.0081 -5.0882 Dipole moment in unit cell = -0.0000 0.0000 -7.4268 D Electric field for dipole correction = 0.000000 -0.000000 0.002053 Ry/Bohr/e siesta: 4 -117981.1976 -117981.1802 -117981.2563 0.0079 -5.0878 Dipole moment in unit cell = -0.0000 0.0000 -7.4171 D Electric field for dipole correction = 0.000000 -0.000000 0.002050 Ry/Bohr/e siesta: 5 -117981.1974 -117981.1832 -117981.2593 0.0066 -5.0873 Dipole moment in unit cell = -0.0000 0.0000 -7.4248 D Electric field for dipole correction = 0.000000 -0.000000 0.002052 Ry/Bohr/e siesta: 6 -117981.1973 -117981.1870 -117981.2633 0.0049 -5.0847 Dipole moment in unit cell = -0.0000 0.0000 -7.4358 D Electric field for dipole correction = 0.000000 -0.000000 0.002055 Ry/Bohr/e siesta: 7 -117981.1974 -117981.1898 -117981.2659 0.0032 -5.0823 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: 8 -117981.1972 -117981.1926 -117981.2685 0.0036 -5.0838 Dipole moment in unit cell = -0.0000 0.0000 -7.4083 D Electric field for dipole correction = 0.000000 -0.000000 0.002048 Ry/Bohr/e siesta: 9 -117981.1972 -117981.1932 -117981.2693 0.0022 -5.0851 Dipole moment in unit cell = -0.0000 0.0000 -7.4078 D Electric field for dipole correction = 0.000000 -0.000000 0.002048 Ry/Bohr/e siesta: 10 -117981.1974 -117981.1949 -117981.2712 0.0014 -5.0857 Dipole moment in unit cell = -0.0000 0.0000 -7.4027 D Electric field for dipole correction = 0.000000 -0.000000 0.002046 Ry/Bohr/e siesta: 11 -117981.1974 -117981.1958 -117981.2719 0.0027 -5.0868 Dipole moment in unit cell = -0.0000 0.0000 -7.4060 D Electric field for dipole correction = 0.000000 -0.000000 0.002047 Ry/Bohr/e siesta: 12 -117981.1973 -117981.1960 -117981.2722 0.0016 -5.0866 Dipole moment in unit cell = -0.0000 0.0000 -7.4154 D Electric field for dipole correction = 0.000000 -0.000000 0.002050 Ry/Bohr/e siesta: 13 -117981.1972 -117981.1967 -117981.2729 0.0004 -5.0857 Dipole moment in unit cell = -0.0000 0.0000 -7.4192 D Electric field for dipole correction = 0.000000 -0.000000 0.002051 Ry/Bohr/e siesta: E_KS(eV) = -117981.1968 siesta: Atomic forces (eV/Ang): 1 -0.010958 -0.007724 0.012379 2 -0.008124 0.001444 0.023623 3 0.001769 -0.003517 -0.000082 4 0.002918 -0.032235 -0.015219 5 -0.000571 0.010657 -0.011906 6 0.030189 0.000974 0.005299 7 -0.000402 -0.030454 -0.017565 8 0.022208 0.008758 0.012692 9 -0.004742 -0.012740 -0.026281 10 -0.019508 0.034138 0.012789 11 -0.000706 -0.006140 0.029834 12 -0.034088 0.059575 0.008138 13 -0.042717 -0.007221 0.000979 14 0.011000 -0.001434 0.084589 15 0.024576 0.003365 -0.003532 16 0.008190 0.005018 0.021363 17 0.012759 -0.045399 -0.021787 18 0.018004 -0.008741 0.008594 19 -0.005816 0.018073 -0.000917 20 -0.007243 0.013825 -0.031084 21 -0.005229 -0.048201 -0.006542 22 -0.018613 0.001285 0.091145 23 0.003064 0.025199 0.008545 24 -0.013683 -0.032321 0.024303 25 -0.003023 0.010710 -0.008960 26 0.003640 -0.001330 0.035655 27 -0.006324 -0.009792 0.011111 28 -0.006019 0.004292 0.010700 29 0.001143 -0.000627 0.029131 30 -0.005479 0.071742 0.023768 31 -0.002759 0.002537 -0.018971 32 -0.012843 -0.003527 -0.013584 33 0.010131 0.005982 -0.017765 34 0.004209 0.018632 -0.001436 35 -0.000410 0.016585 0.033619 36 -0.019098 -0.004034 0.004185 37 0.009280 0.007446 -0.002389 38 0.000234 0.000015 0.019751 39 0.020699 -0.005041 0.004243 40 -0.007084 0.004241 -0.017530 41 -0.014818 0.005891 0.001130 42 0.010231 -0.000590 -0.018812 43 0.001097 -0.005437 0.005916 44 0.003539 0.005131 0.007370 45 0.004719 0.004820 -0.009916 46 -0.006729 0.073893 -0.005244 47 -0.006243 0.007413 0.011976 48 -0.016292 0.007906 0.032053 49 -0.006706 0.011938 0.566857 50 -0.005319 -0.074165 0.251926 51 0.004785 -0.003891 0.032304 52 0.061674 -0.048863 0.408815 53 0.007217 0.021141 0.083227 54 -0.057203 -0.060158 0.422060 55 -0.048407 0.057814 0.565960 56 0.012807 -0.017851 0.195203 57 0.041079 0.048665 0.494340 58 -0.065768 -0.012450 0.033644 59 0.000780 0.006285 0.198839 60 0.033060 0.038761 -0.001929 61 -0.010820 0.039498 0.127233 62 -0.009272 -0.061680 -0.051153 63 0.073559 0.013226 0.048849 64 0.008068 -0.016176 -0.020669 65 -0.054270 0.008943 0.053626 66 -0.007560 -0.021484 0.047941 67 -0.015728 -0.036014 -0.092994 68 -0.002246 0.061608 -0.145672 69 -0.030256 -0.081170 -0.080541 70 -0.009462 0.056934 -0.071130 71 0.048307 -0.084359 -0.095480 72 0.016908 0.069574 -0.078146 73 0.001006 -0.001441 -0.053192 74 -0.003262 0.015577 -0.012227 75 -0.006361 0.001606 -0.034958 76 0.000668 0.013975 0.004345 77 0.009788 0.001229 -0.039797 78 0.005494 0.015496 -0.005001 79 0.002712 0.006340 0.021384 80 0.000471 -0.013261 0.014833 81 0.003652 0.013550 -0.007588 82 0.005173 -0.013450 0.015582 83 -0.003600 0.013949 0.001630 84 -0.003689 -0.017137 0.024612 85 -0.004285 0.034407 0.100928 86 -0.002094 0.038937 0.076912 87 -0.002507 0.035091 0.092716 88 -0.003909 0.041591 0.078458 89 0.004748 0.031836 0.107722 90 0.003121 0.037809 0.081407 91 -0.007086 -0.026030 -0.100793 92 -0.001007 -0.010939 -0.108426 93 0.001500 -0.028489 -0.102173 94 0.001776 -0.007897 -0.105792 95 0.004620 -0.028278 -0.111114 96 -0.001341 -0.005908 -0.105521 97 0.000309 0.023475 0.155007 98 0.001121 0.019909 0.159932 99 0.001079 0.022865 0.152416 100 0.000932 0.020882 0.159517 101 -0.000869 0.021894 0.152525 102 -0.000580 0.020464 0.160155 103 0.001977 -0.014993 0.014318 104 0.001964 -0.021169 0.015542 105 -0.002488 -0.014816 0.015211 106 -0.001151 -0.019385 0.013964 107 0.000941 -0.013685 0.016391 108 0.000329 -0.018657 0.017224 109 0.001174 -0.170022 -0.168174 110 0.000603 -0.169553 -0.172101 111 -0.001355 -0.169136 -0.168389 112 -0.000664 -0.168885 -0.171631 113 -0.000888 -0.168008 -0.168359 114 -0.000879 -0.170473 -0.171662 115 -0.001556 0.067629 -0.202107 116 -0.001619 0.071686 -0.203550 117 0.000791 0.067355 -0.201100 118 -0.000119 0.069847 -0.204626 119 0.000452 0.065356 -0.204361 120 -0.000115 0.071029 -0.203195 121 -0.000501 0.067548 -0.342431 122 -0.000347 0.066143 -0.339149 123 -0.000019 0.068498 -0.337319 124 0.000244 0.067106 -0.335999 125 0.000376 0.066947 -0.350359 126 0.000296 0.064791 -0.350491 127 -0.000069 -0.029845 -0.205012 128 -0.000009 -0.030549 -0.207254 129 0.000031 -0.030695 -0.209960 130 -0.000038 -0.031017 -0.209432 131 0.000050 -0.028711 -0.196706 132 -0.000020 -0.028944 -0.195643 133 -0.043330 0.002004 0.011089 ---------------------------------------- Tot -0.129051 -0.125376 -1.423307 ---------------------------------------- Max 0.566857 Res 0.093807 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.091145 constrained Stress-tensor-Voigt (kbar): -19.54 -19.19 -9.84 -0.13 -0.50 0.08 (Free)E + p*V (eV/cell) -117927.7076 Target enthalpy (eV/cell) -117981.2729 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 1.816 -0.020 1.733 1.746 1.733 -0.095 -0.084 -0.101 0.007 0.005 0.004 0.006 0.008 2 6.751 1.846 -0.027 1.662 1.909 1.623 -0.078 -0.139 -0.073 0.007 0.006 0.004 0.006 0.006 3 6.739 1.847 -0.026 1.643 1.896 1.640 -0.075 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 4 6.749 1.865 -0.033 1.637 1.862 1.668 -0.077 -0.131 -0.074 0.006 0.007 0.006 0.007 0.006 5 6.739 1.847 -0.026 1.643 1.895 1.641 -0.074 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 6 6.748 1.864 -0.033 1.632 1.864 1.670 -0.076 -0.131 -0.074 0.006 0.007 0.006 0.007 0.006 7 6.752 1.847 -0.027 1.626 1.911 1.659 -0.075 -0.141 -0.075 0.007 0.006 0.004 0.006 0.006 8 6.739 1.847 -0.025 1.631 1.893 1.650 -0.076 -0.135 -0.075 0.007 0.006 0.004 0.006 0.007 9 6.756 1.814 -0.019 1.735 1.742 1.735 -0.094 -0.083 -0.101 0.007 0.004 0.003 0.006 0.008 10 6.750 1.846 -0.027 1.663 1.906 1.623 -0.078 -0.139 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.749 1.862 -0.032 1.660 1.878 1.632 -0.071 -0.134 -0.078 0.006 0.006 0.005 0.007 0.007 12 6.774 1.818 -0.024 1.750 1.749 1.741 -0.108 -0.086 -0.095 0.009 0.007 0.004 0.004 0.006 25 6.796 1.858 -0.040 1.759 1.740 1.750 -0.102 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 26 6.795 1.859 -0.040 1.749 1.755 1.745 -0.099 -0.108 -0.099 0.006 0.007 0.006 0.008 0.006 27 6.797 1.858 -0.040 1.759 1.743 1.748 -0.102 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.797 1.859 -0.041 1.751 1.755 1.747 -0.100 -0.108 -0.100 0.006 0.008 0.006 0.008 0.007 29 6.833 1.859 -0.046 1.784 1.749 1.770 -0.111 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.798 1.858 -0.040 1.756 1.741 1.757 -0.099 -0.105 -0.102 0.006 0.007 0.006 0.008 0.007 31 6.792 1.859 -0.040 1.751 1.752 1.739 -0.099 -0.107 -0.097 0.006 0.008 0.006 0.007 0.006 32 6.825 1.859 -0.045 1.774 1.742 1.776 -0.107 -0.102 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.791 1.859 -0.040 1.751 1.752 1.740 -0.099 -0.107 -0.097 0.006 0.008 0.006 0.007 0.006 34 6.827 1.861 -0.046 1.776 1.743 1.776 -0.108 -0.101 -0.109 0.007 0.008 0.006 0.008 0.007 35 6.801 1.860 -0.042 1.754 1.753 1.750 -0.100 -0.108 -0.099 0.007 0.008 0.005 0.008 0.006 36 6.792 1.859 -0.040 1.742 1.755 1.746 -0.098 -0.107 -0.098 0.006 0.008 0.006 0.007 0.006 49 6.814 1.855 -0.041 1.761 1.753 1.762 -0.102 -0.104 -0.103 0.007 0.008 0.006 0.007 0.006 50 6.819 1.855 -0.042 1.769 1.752 1.763 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.830 1.854 -0.042 1.772 1.762 1.768 -0.106 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.816 1.855 -0.041 1.767 1.752 1.761 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.829 1.854 -0.042 1.771 1.760 1.769 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 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 55 6.812 1.856 -0.041 1.757 1.757 1.759 -0.101 -0.108 -0.101 0.007 0.008 0.006 0.008 0.007 56 6.825 1.856 -0.043 1.767 1.760 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.812 1.856 -0.041 1.758 1.756 1.760 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.827 1.856 -0.043 1.768 1.761 1.768 -0.106 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.824 1.856 -0.043 1.766 1.761 1.765 -0.105 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 60 6.832 1.855 -0.043 1.769 1.763 1.772 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.160 0.362 0.222 1.970 1.979 1.970 1.980 1.962 0.009 0.007 0.009 0.006 0.009 0.232 0.231 0.213 14 11.136 0.309 0.260 1.954 1.973 1.964 1.972 1.950 0.010 0.009 0.011 0.010 0.011 0.231 0.237 0.235 15 11.157 0.361 0.220 1.970 1.979 1.970 1.980 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.231 0.215 16 11.137 0.306 0.262 1.955 1.973 1.964 1.972 1.950 0.010 0.009 0.011 0.010 0.011 0.232 0.238 0.236 17 11.147 0.300 0.294 1.979 1.967 1.969 1.982 1.968 0.006 0.007 0.009 0.006 0.004 0.223 0.231 0.201 18 11.145 0.333 0.237 1.956 1.981 1.969 1.977 1.969 0.008 0.006 0.010 0.008 0.009 0.205 0.233 0.244 19 11.142 0.326 0.248 1.949 1.975 1.965 1.976 1.959 0.010 0.009 0.011 0.008 0.011 0.233 0.234 0.229 20 11.151 0.291 0.303 1.971 1.977 1.969 1.970 1.976 0.004 0.007 0.009 0.007 0.006 0.210 0.231 0.220 21 11.143 0.327 0.247 1.949 1.975 1.965 1.976 1.959 0.010 0.009 0.011 0.008 0.011 0.233 0.234 0.229 22 11.154 0.295 0.304 1.972 1.977 1.967 1.970 1.976 0.004 0.007 0.009 0.007 0.006 0.208 0.230 0.222 23 11.133 0.320 0.249 1.955 1.973 1.961 1.974 1.954 0.011 0.009 0.011 0.009 0.011 0.230 0.234 0.231 24 11.163 0.329 0.250 1.965 1.974 1.969 1.977 1.949 0.009 0.008 0.010 0.007 0.009 0.234 0.236 0.236 37 11.201 0.390 0.209 1.976 1.979 1.974 1.979 1.973 0.006 0.005 0.007 0.006 0.006 0.231 0.226 0.235 38 11.180 0.360 0.223 1.974 1.979 1.972 1.979 1.974 0.006 0.005 0.008 0.005 0.006 0.233 0.225 0.231 39 11.163 0.332 0.236 1.975 1.979 1.973 1.979 1.974 0.006 0.005 0.006 0.005 0.006 0.228 0.227 0.231 40 11.192 0.377 0.215 1.974 1.979 1.973 1.979 1.975 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.231 41 11.166 0.334 0.235 1.975 1.979 1.973 1.979 1.974 0.006 0.005 0.006 0.005 0.006 0.228 0.228 0.232 42 11.193 0.377 0.216 1.974 1.979 1.973 1.979 1.975 0.006 0.005 0.008 0.005 0.006 0.236 0.225 0.231 43 11.195 0.385 0.211 1.974 1.979 1.974 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.230 0.223 0.235 44 11.188 0.345 0.235 1.976 1.978 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.235 0.231 0.234 45 11.183 0.349 0.232 1.975 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.006 0.006 0.228 0.229 0.236 46 11.165 0.327 0.241 1.975 1.978 1.973 1.979 1.975 0.005 0.005 0.007 0.005 0.005 0.232 0.228 0.229 47 11.194 0.383 0.212 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 48 11.183 0.337 0.241 1.975 1.979 1.972 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.232 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 0.227 0.233 62 11.173 0.326 0.241 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.232 0.232 63 11.170 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.230 0.233 64 11.163 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.230 0.228 0.232 65 11.171 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 0.230 0.233 66 11.159 0.317 0.244 1.976 1.980 1.974 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.226 0.231 67 11.167 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.227 0.229 68 11.177 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.231 0.231 69 11.176 0.345 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.229 70 11.173 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 71 11.176 0.344 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.229 72 11.173 0.342 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.229 0.231 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 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 2.042 0.503 0.035 0.202 0.233 0.209 0.115 0.073 0.112 0.139 0.103 0.071 0.107 0.142 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1401 MB siesta: ============================== Begin CG move = 56 ============================== outcoor: Atomic coordinates (fractional): 0.46532358 0.42783488 0.38019238 1 1 O 0.48296576 0.91200254 0.37688804 1 2 O 0.98711231 0.16987034 0.37591166 1 3 O 0.98336762 0.67290525 0.37920541 1 4 O 0.64817420 0.16969835 0.37598408 1 5 O 0.65390775 0.67235696 0.37981877 1 6 O 0.81748649 0.42171834 0.37788669 1 7 O 0.81755328 0.92248433 0.37505663 1 8 O 0.16854912 0.42924075 0.37920922 1 9 O 0.15250817 0.91146016 0.37666089 1 10 O 0.31780664 0.16010023 0.37945933 1 11 O 0.31771257 0.64829283 0.37994162 1 12 O 0.65202124 0.33768248 0.36789955 2 13 Zn 0.65230489 0.83669981 0.36698711 2 14 Zn 0.98392698 0.33784622 0.36800804 2 15 Zn 0.98273493 0.83698898 0.36644099 2 16 Zn 0.31744429 0.30934694 0.36143669 2 17 Zn 0.31779672 0.82852742 0.36796412 2 18 Zn 0.48459705 0.07840068 0.36763763 2 19 Zn 0.50811163 0.59715760 0.36124293 2 20 Zn 0.15101795 0.07939629 0.36766333 2 21 Zn 0.13026980 0.60346454 0.35930880 2 22 Zn 0.81754265 0.08909146 0.36577898 2 23 Zn 0.81836817 0.58860314 0.36790010 2 24 Zn 0.64876487 0.33114787 0.32452223 1 25 O 0.65037310 0.82770765 0.32313600 1 26 O 0.98665457 0.33150754 0.32442774 1 27 O 0.98482600 0.82770115 0.32298950 1 28 O 0.31769591 0.32936621 0.32123101 1 29 O 0.31769702 0.82838051 0.32471045 1 30 O 0.48330867 0.08064559 0.32343248 1 31 O 0.48250829 0.58181746 0.32108576 1 32 O 0.15218706 0.08049728 0.32348173 1 33 O 0.15057473 0.58307551 0.31973670 1 34 O 0.81757062 0.08097432 0.32210734 1 35 O 0.81583874 0.58029559 0.32369932 1 36 O 0.81772671 0.41198550 0.31030831 2 37 Zn 0.81734744 0.91251879 0.30960293 2 38 Zn 0.14903048 0.41237222 0.30870373 2 39 Zn 0.15130681 0.91295320 0.30988351 2 40 Zn 0.48637501 0.41232095 0.30868893 2 41 Zn 0.48417561 0.91303049 0.30995477 2 42 Zn 0.64979488 0.16355496 0.30924459 2 43 Zn 0.65309500 0.66345421 0.30764190 2 44 Zn 0.31765565 0.16005904 0.30777163 2 45 Zn 0.31793003 0.67109910 0.30731096 2 46 Zn 0.98564815 0.16326490 0.30931637 2 47 Zn 0.97546233 0.66363832 0.30747751 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 0.31590698 0.50085851 0.39120172 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 New_DM. Step: 57 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = -0.0000 0.0000 -7.4208 D Electric field for dipole correction = 0.000000 -0.000000 0.002051 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.1911 -117981.1612 -117981.2374 0.0372 -5.0924 Dipole moment in unit cell = -0.0000 0.0000 -8.2424 D Electric field for dipole correction = 0.000000 -0.000000 0.002278 Ry/Bohr/e siesta: 2 -117981.3889 -117981.1622 -117981.2397 0.5045 -4.9014 Dipole moment in unit cell = -0.0000 0.0000 -7.4690 D Electric field for dipole correction = 0.000000 -0.000000 0.002064 Ry/Bohr/e siesta: 3 -117981.1907 -117981.1625 -117981.2446 0.0357 -5.0863 Dipole moment in unit cell = -0.0000 0.0000 -7.4764 D Electric field for dipole correction = 0.000000 -0.000000 0.002066 Ry/Bohr/e siesta: 4 -117981.1907 -117981.1631 -117981.2392 0.0349 -5.0850 Dipole moment in unit cell = -0.0000 0.0000 -7.4417 D Electric field for dipole correction = 0.000000 -0.000000 0.002057 Ry/Bohr/e siesta: 5 -117981.1901 -117981.1684 -117981.2443 0.0277 -5.0860 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: 6 -117981.1899 -117981.1706 -117981.2472 0.0245 -5.0861 Dipole moment in unit cell = -0.0000 0.0000 -7.4911 D Electric field for dipole correction = 0.000000 -0.000000 0.002071 Ry/Bohr/e siesta: 7 -117981.1909 -117981.1808 -117981.2575 0.0097 -5.0752 Dipole moment in unit cell = -0.0000 0.0000 -7.4538 D Electric field for dipole correction = 0.000000 -0.000000 0.002060 Ry/Bohr/e siesta: 8 -117981.1903 -117981.1831 -117981.2586 0.0069 -5.0796 Dipole moment in unit cell = -0.0000 0.0000 -7.4363 D Electric field for dipole correction = 0.000000 -0.000000 0.002055 Ry/Bohr/e siesta: 9 -117981.1902 -117981.1854 -117981.2615 0.0086 -5.0813 Dipole moment in unit cell = -0.0000 0.0000 -7.4383 D Electric field for dipole correction = 0.000000 -0.000000 0.002056 Ry/Bohr/e siesta: 10 -117981.1903 -117981.1868 -117981.2632 0.0028 -5.0824 Dipole moment in unit cell = -0.0000 0.0000 -7.4245 D Electric field for dipole correction = 0.000000 -0.000000 0.002052 Ry/Bohr/e siesta: 11 -117981.1902 -117981.1873 -117981.2632 0.0037 -5.0844 Dipole moment in unit cell = -0.0000 0.0000 -7.4327 D Electric field for dipole correction = 0.000000 -0.000000 0.002054 Ry/Bohr/e siesta: 12 -117981.1900 -117981.1879 -117981.2641 0.0036 -5.0843 Dipole moment in unit cell = -0.0000 0.0000 -7.4248 D Electric field for dipole correction = 0.000000 -0.000000 0.002052 Ry/Bohr/e siesta: 13 -117981.1899 -117981.1883 -117981.2645 0.0022 -5.0855 Dipole moment in unit cell = -0.0000 0.0000 -7.4476 D Electric field for dipole correction = 0.000000 -0.000000 0.002059 Ry/Bohr/e siesta: 14 -117981.1898 -117981.1887 -117981.2651 0.0008 -5.0830 Dipole moment in unit cell = -0.0000 0.0000 -7.4473 D Electric field for dipole correction = 0.000000 -0.000000 0.002058 Ry/Bohr/e siesta: 15 -117981.1897 -117981.1887 -117981.2649 0.0006 -5.0832 Dipole moment in unit cell = -0.0000 0.0000 -7.4460 D Electric field for dipole correction = 0.000000 -0.000000 0.002058 Ry/Bohr/e siesta: 16 -117981.1897 -117981.1890 -117981.2652 0.0006 -5.0839 Dipole moment in unit cell = -0.0000 0.0000 -7.4469 D Electric field for dipole correction = 0.000000 -0.000000 0.002058 Ry/Bohr/e siesta: 17 -117981.1896 -117981.1890 -117981.2652 0.0004 -5.0839 Dipole moment in unit cell = -0.0000 0.0000 -7.4442 D Electric field for dipole correction = 0.000000 -0.000000 0.002058 Ry/Bohr/e siesta: E_KS(eV) = -117981.1892 siesta: Atomic forces (eV/Ang): 1 -0.030067 -0.027077 -0.001621 2 -0.018657 -0.024271 0.047774 3 -0.018740 0.018201 0.002181 4 0.023959 -0.116316 -0.076340 5 -0.016304 0.038360 -0.017865 6 0.088132 0.027098 0.010436 7 0.027883 -0.009453 -0.002105 8 0.038036 0.000383 0.009978 9 -0.007725 -0.045163 -0.039219 10 -0.052434 0.156399 0.013068 11 0.027170 -0.001269 0.005252 12 -0.011429 0.099726 -0.012801 13 -0.111907 -0.029049 0.057271 14 0.050918 -0.033729 0.104797 15 0.043319 0.051194 -0.010802 16 -0.047019 0.043590 0.039718 17 0.023295 -0.112976 0.002406 18 0.053035 -0.002083 0.023425 19 -0.006325 0.125371 0.010474 20 -0.080062 0.022803 -0.082644 21 -0.021595 -0.210355 0.015108 22 -0.117764 0.040052 0.315499 23 0.023862 0.019439 -0.023165 24 -0.041022 -0.026952 0.076850 25 -0.031333 0.042591 -0.003903 26 0.009938 0.001917 0.058082 27 0.003208 -0.001323 0.039239 28 -0.021856 0.016683 0.018593 29 0.000902 0.012983 0.036040 30 -0.008555 0.048786 0.019333 31 -0.015841 0.023457 -0.045492 32 0.009634 -0.028515 0.025477 33 0.016172 0.022081 -0.052028 34 0.024748 0.015917 -0.063032 35 0.001722 0.035448 0.075418 36 -0.042994 -0.013377 0.024486 37 -0.011587 0.034127 -0.025074 38 0.015870 -0.000824 0.018197 39 0.059281 -0.043520 0.052516 40 -0.009841 -0.002211 -0.029600 41 -0.051962 -0.000246 0.089291 42 0.015367 -0.004051 -0.025337 43 0.014560 -0.010561 0.010935 44 0.016263 0.001684 0.034804 45 0.003646 0.015443 0.003770 46 0.013857 -0.211521 -0.005223 47 -0.010475 0.060412 0.014649 48 -0.059100 0.012204 0.077142 49 -0.005836 0.012454 0.576580 50 -0.003781 -0.080136 0.255347 51 0.004675 -0.001562 -0.001604 52 0.062162 -0.047180 0.427450 53 0.007836 0.021389 0.035298 54 -0.058532 -0.058830 0.441546 55 -0.055609 0.053437 0.560296 56 0.013296 -0.015461 0.179230 57 0.048690 0.040137 0.491809 58 -0.060294 -0.007514 -0.005092 59 0.000335 0.000961 0.199504 60 0.030322 0.052075 -0.004658 61 -0.010978 0.038603 0.129462 62 -0.012932 -0.071084 -0.047930 63 0.076728 0.011172 0.042777 64 0.006491 -0.012870 -0.016846 65 -0.057253 0.009672 0.045102 66 -0.001900 -0.022928 0.047103 67 -0.017852 -0.034726 -0.093134 68 0.000211 0.065751 -0.157062 69 -0.038938 -0.079907 -0.076812 70 -0.013084 0.061083 -0.074984 71 0.059638 -0.083145 -0.093581 72 0.018165 0.070262 -0.079267 73 0.000982 -0.001146 -0.052979 74 -0.002726 0.016691 -0.012638 75 -0.007103 0.002231 -0.034109 76 -0.000258 0.013291 0.006266 77 0.010541 0.001472 -0.038632 78 0.005983 0.015287 -0.002959 79 0.002930 0.006111 0.024512 80 0.000112 -0.012717 0.015042 81 0.004981 0.013033 -0.008259 82 0.005867 -0.013821 0.016714 83 -0.005092 0.013673 0.001338 84 -0.004025 -0.017135 0.024475 85 -0.004770 0.034687 0.100686 86 -0.002859 0.038899 0.075766 87 -0.002394 0.034266 0.091463 88 -0.003837 0.042330 0.077821 89 0.005110 0.031966 0.107430 90 0.003828 0.038148 0.081209 91 -0.008257 -0.026329 -0.101636 92 -0.000778 -0.011083 -0.108990 93 0.001584 -0.028560 -0.101381 94 0.001423 -0.007693 -0.105806 95 0.005710 -0.028466 -0.112218 96 -0.001215 -0.006085 -0.105705 97 0.000292 0.023798 0.155413 98 0.001124 0.019734 0.160206 99 0.001173 0.022896 0.152431 100 0.001101 0.020807 0.159672 101 -0.000965 0.021942 0.152542 102 -0.000724 0.020311 0.160284 103 0.001960 -0.014995 0.014276 104 0.002010 -0.021292 0.015584 105 -0.002687 -0.014806 0.015525 106 -0.001183 -0.019392 0.013946 107 0.001139 -0.013676 0.016737 108 0.000307 -0.018677 0.017265 109 0.001302 -0.170038 -0.168305 110 0.000659 -0.169447 -0.172352 111 -0.001482 -0.169119 -0.168538 112 -0.000710 -0.168789 -0.171879 113 -0.000892 -0.167951 -0.168445 114 -0.000888 -0.170498 -0.171774 115 -0.001686 0.067560 -0.202205 116 -0.001656 0.071684 -0.203627 117 0.000918 0.067288 -0.201204 118 -0.000108 0.069854 -0.204647 119 0.000455 0.065309 -0.204687 120 -0.000097 0.071050 -0.203233 121 -0.000533 0.067664 -0.341912 122 -0.000373 0.066207 -0.338663 123 -0.000022 0.068600 -0.336838 124 0.000251 0.067194 -0.335517 125 0.000420 0.067074 -0.349839 126 0.000312 0.064855 -0.350007 127 -0.000074 -0.029925 -0.205613 128 -0.000013 -0.030628 -0.207863 129 0.000031 -0.030781 -0.210565 130 -0.000040 -0.031100 -0.210034 131 0.000053 -0.028790 -0.197309 132 -0.000015 -0.029020 -0.196252 133 -0.055747 -0.001820 0.022181 ---------------------------------------- Tot -0.298910 -0.254706 -1.031350 ---------------------------------------- Max 0.576580 Res 0.099340 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.315499 constrained Stress-tensor-Voigt (kbar): -19.44 -19.16 -9.85 -0.16 -0.53 0.08 (Free)E + p*V (eV/cell) -117927.8324 Target enthalpy (eV/cell) -117981.2654 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 1.816 -0.020 1.733 1.746 1.732 -0.095 -0.084 -0.101 0.007 0.004 0.004 0.006 0.008 2 6.753 1.846 -0.027 1.662 1.910 1.623 -0.078 -0.139 -0.073 0.007 0.006 0.004 0.006 0.006 3 6.740 1.846 -0.026 1.643 1.897 1.640 -0.075 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 4 6.746 1.866 -0.033 1.635 1.858 1.669 -0.077 -0.131 -0.074 0.006 0.007 0.006 0.007 0.006 5 6.738 1.847 -0.026 1.643 1.894 1.640 -0.075 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 6 6.748 1.865 -0.033 1.632 1.863 1.669 -0.076 -0.131 -0.074 0.006 0.007 0.006 0.007 0.006 7 6.753 1.847 -0.027 1.627 1.911 1.659 -0.075 -0.141 -0.075 0.007 0.006 0.004 0.006 0.006 8 6.738 1.847 -0.025 1.630 1.894 1.649 -0.075 -0.135 -0.075 0.007 0.006 0.004 0.006 0.007 9 6.757 1.814 -0.019 1.736 1.742 1.734 -0.095 -0.083 -0.101 0.006 0.004 0.003 0.006 0.008 10 6.749 1.846 -0.026 1.662 1.905 1.623 -0.079 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.746 1.864 -0.032 1.660 1.875 1.632 -0.071 -0.133 -0.078 0.006 0.006 0.005 0.007 0.007 12 6.774 1.817 -0.024 1.750 1.749 1.742 -0.108 -0.086 -0.095 0.008 0.007 0.004 0.004 0.006 25 6.796 1.858 -0.040 1.759 1.741 1.750 -0.102 -0.105 -0.099 0.006 0.007 0.006 0.007 0.006 26 6.793 1.858 -0.040 1.748 1.755 1.744 -0.099 -0.108 -0.099 0.006 0.007 0.006 0.008 0.006 27 6.797 1.858 -0.040 1.759 1.744 1.748 -0.102 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.796 1.859 -0.040 1.751 1.755 1.747 -0.100 -0.108 -0.100 0.006 0.008 0.006 0.008 0.007 29 6.831 1.859 -0.046 1.783 1.748 1.771 -0.110 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.801 1.858 -0.041 1.756 1.742 1.758 -0.099 -0.106 -0.103 0.006 0.007 0.006 0.008 0.007 31 6.792 1.859 -0.040 1.752 1.751 1.740 -0.099 -0.107 -0.097 0.006 0.008 0.006 0.007 0.006 32 6.823 1.859 -0.045 1.772 1.742 1.775 -0.107 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.792 1.859 -0.040 1.752 1.750 1.740 -0.099 -0.107 -0.097 0.006 0.008 0.006 0.007 0.006 34 6.828 1.861 -0.047 1.776 1.742 1.778 -0.108 -0.100 -0.110 0.007 0.008 0.006 0.008 0.007 35 6.801 1.860 -0.042 1.754 1.754 1.749 -0.100 -0.109 -0.099 0.007 0.008 0.005 0.008 0.006 36 6.792 1.859 -0.040 1.742 1.755 1.746 -0.098 -0.107 -0.098 0.006 0.008 0.006 0.007 0.006 49 6.814 1.855 -0.041 1.761 1.754 1.762 -0.102 -0.105 -0.103 0.007 0.007 0.006 0.007 0.006 50 6.819 1.855 -0.042 1.769 1.752 1.763 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.831 1.854 -0.043 1.772 1.762 1.768 -0.107 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.816 1.855 -0.041 1.767 1.752 1.761 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.830 1.854 -0.043 1.772 1.760 1.770 -0.106 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 54 6.816 1.855 -0.041 1.766 1.752 1.761 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.812 1.856 -0.041 1.757 1.757 1.759 -0.101 -0.108 -0.101 0.007 0.008 0.006 0.008 0.007 56 6.826 1.856 -0.043 1.767 1.760 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.812 1.855 -0.041 1.758 1.756 1.760 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.828 1.856 -0.044 1.768 1.761 1.769 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 59 6.824 1.856 -0.043 1.767 1.761 1.765 -0.105 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 60 6.832 1.855 -0.043 1.769 1.763 1.772 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.160 0.361 0.222 1.970 1.979 1.970 1.980 1.962 0.009 0.007 0.009 0.006 0.009 0.232 0.231 0.213 14 11.136 0.311 0.259 1.954 1.973 1.964 1.973 1.950 0.010 0.009 0.011 0.010 0.011 0.231 0.237 0.234 15 11.158 0.362 0.220 1.970 1.979 1.970 1.981 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.230 0.214 16 11.137 0.306 0.262 1.955 1.973 1.964 1.972 1.950 0.010 0.009 0.011 0.010 0.011 0.232 0.238 0.236 17 11.149 0.301 0.294 1.979 1.967 1.969 1.982 1.968 0.006 0.007 0.009 0.006 0.004 0.223 0.232 0.201 18 11.143 0.330 0.237 1.956 1.981 1.969 1.977 1.969 0.008 0.006 0.010 0.008 0.009 0.205 0.233 0.244 19 11.142 0.326 0.247 1.949 1.975 1.965 1.976 1.960 0.010 0.009 0.011 0.008 0.011 0.233 0.234 0.229 20 11.152 0.293 0.302 1.970 1.977 1.969 1.970 1.976 0.004 0.007 0.009 0.007 0.006 0.210 0.231 0.220 21 11.143 0.328 0.247 1.949 1.975 1.965 1.976 1.959 0.010 0.009 0.011 0.008 0.011 0.233 0.233 0.229 22 11.155 0.296 0.303 1.973 1.977 1.967 1.970 1.977 0.004 0.007 0.009 0.008 0.006 0.208 0.229 0.222 23 11.133 0.321 0.249 1.955 1.973 1.961 1.974 1.954 0.011 0.009 0.011 0.009 0.011 0.230 0.234 0.231 24 11.165 0.330 0.249 1.965 1.974 1.969 1.977 1.950 0.009 0.008 0.010 0.007 0.009 0.234 0.235 0.236 37 11.202 0.390 0.208 1.976 1.979 1.974 1.979 1.973 0.006 0.005 0.007 0.005 0.006 0.231 0.225 0.235 38 11.180 0.360 0.223 1.974 1.979 1.972 1.979 1.974 0.006 0.005 0.008 0.005 0.006 0.233 0.225 0.232 39 11.163 0.332 0.236 1.975 1.979 1.973 1.979 1.974 0.006 0.005 0.006 0.005 0.006 0.228 0.227 0.231 40 11.192 0.376 0.216 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.231 41 11.166 0.336 0.235 1.975 1.979 1.973 1.979 1.975 0.006 0.005 0.006 0.005 0.006 0.228 0.227 0.231 42 11.193 0.375 0.216 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.236 0.225 0.231 43 11.194 0.384 0.211 1.974 1.979 1.974 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.230 0.223 0.235 44 11.189 0.346 0.235 1.976 1.978 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.235 0.231 0.234 45 11.184 0.350 0.232 1.975 1.979 1.973 1.978 1.976 0.006 0.005 0.007 0.006 0.006 0.229 0.229 0.236 46 11.165 0.327 0.241 1.975 1.978 1.973 1.979 1.975 0.005 0.005 0.007 0.005 0.005 0.232 0.228 0.229 47 11.193 0.383 0.212 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 48 11.182 0.334 0.242 1.975 1.979 1.972 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.234 0.232 0.233 61 11.167 0.329 0.237 1.975 1.979 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.227 0.233 62 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 0.232 0.232 0.232 63 11.171 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 0.230 0.233 64 11.162 0.318 0.244 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.230 0.228 0.232 65 11.171 0.329 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.230 0.233 66 11.159 0.317 0.244 1.976 1.980 1.974 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.226 0.231 67 11.166 0.334 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.227 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 11.176 0.345 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.229 70 11.173 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 71 11.176 0.344 0.230 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.229 72 11.173 0.342 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.229 0.231 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 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 0.229 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 2.041 0.502 0.035 0.202 0.233 0.209 0.115 0.073 0.112 0.139 0.103 0.071 0.107 0.141 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1405 MB siesta: ============================== Begin CG move = 57 ============================== outcoor: Atomic coordinates (fractional): 0.46481465 0.42764276 0.38020236 1 1 O 0.48315993 0.91191401 0.37682454 1 2 O 0.98710099 0.17013089 0.37589771 1 3 O 0.98271070 0.67285714 0.37909926 1 4 O 0.64813047 0.16988626 0.37600483 1 5 O 0.65370199 0.67254596 0.37977254 1 6 O 0.81749330 0.42172881 0.37806142 1 7 O 0.81735138 0.92263666 0.37500245 1 8 O 0.16849948 0.42899201 0.37929647 1 9 O 0.15213546 0.91164773 0.37664462 1 10 O 0.31771782 0.15950399 0.37920107 1 11 O 0.31773352 0.64851069 0.37999692 1 12 O 0.65163416 0.33780266 0.36807495 2 13 Zn 0.65250601 0.83653670 0.36673464 2 14 Zn 0.98395503 0.33813333 0.36802414 2 15 Zn 0.98225521 0.83715224 0.36635997 2 16 Zn 0.31741888 0.30911647 0.36149765 2 17 Zn 0.31781374 0.82872875 0.36792984 2 18 Zn 0.48483166 0.07860139 0.36760530 2 19 Zn 0.50737114 0.59732297 0.36125218 2 20 Zn 0.15058614 0.07887271 0.36762244 2 21 Zn 0.13000176 0.60396474 0.35953149 2 22 Zn 0.81761986 0.08924424 0.36575042 2 23 Zn 0.81789358 0.58846447 0.36801323 2 24 Zn 0.64869320 0.33139306 0.32462575 1 25 O 0.65043398 0.82781293 0.32306983 1 26 O 0.98645180 0.33189295 0.32450335 1 27 O 0.98465330 0.82782548 0.32296444 1 28 O 0.31764733 0.32942633 0.32130555 1 29 O 0.31766477 0.82729974 0.32461150 1 30 O 0.48331523 0.08067383 0.32331626 1 31 O 0.48292009 0.58135890 0.32116842 1 32 O 0.15204577 0.08052803 0.32333036 1 33 O 0.15022112 0.58277190 0.31983650 1 34 O 0.81763179 0.08124968 0.32218840 1 35 O 0.81543358 0.58015574 0.32379297 1 36 O 0.81750771 0.41211519 0.31022595 2 37 Zn 0.81743577 0.91273056 0.30958340 2 38 Zn 0.14920277 0.41218666 0.30877703 2 39 Zn 0.15146504 0.91277843 0.30984936 2 40 Zn 0.48623023 0.41214837 0.30880344 2 41 Zn 0.48391386 0.91288748 0.30990484 2 42 Zn 0.64990807 0.16377017 0.30926536 2 43 Zn 0.65317877 0.66343330 0.30767349 2 44 Zn 0.31764174 0.16023260 0.30779343 2 45 Zn 0.31798044 0.66920460 0.30731637 2 46 Zn 0.98553166 0.16377419 0.30932991 2 47 Zn 0.97507996 0.66355538 0.30756690 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 0.31562087 0.50089558 0.39126707 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 New_DM. Step: 58 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = -0.0000 0.0000 -7.4173 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 -117981.1994 -117981.2223 -117981.2985 0.0215 -5.0747 Dipole moment in unit cell = -0.0000 0.0000 -7.2065 D Electric field for dipole correction = 0.000000 -0.000000 0.001992 Ry/Bohr/e siesta: 2 -117981.4521 -117981.1891 -117981.2650 1.1445 -5.0431 Dipole moment in unit cell = -0.0000 0.0000 -7.4078 D Electric field for dipole correction = 0.000000 -0.000000 0.002048 Ry/Bohr/e siesta: 3 -117981.1988 -117981.2215 -117981.2731 0.0207 -5.0766 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: 4 -117981.1984 -117981.2197 -117981.2957 0.0193 -5.0794 Dipole moment in unit cell = -0.0000 0.0000 -7.4120 D Electric field for dipole correction = 0.000000 -0.000000 0.002049 Ry/Bohr/e siesta: 5 -117981.1982 -117981.2162 -117981.2923 0.0165 -5.0798 Dipole moment in unit cell = -0.0000 0.0000 -7.4254 D Electric field for dipole correction = 0.000000 -0.000000 0.002052 Ry/Bohr/e siesta: 6 -117981.1982 -117981.2117 -117981.2876 0.0129 -5.0808 Dipole moment in unit cell = -0.0000 0.0000 -7.3850 D Electric field for dipole correction = 0.000000 -0.000000 0.002041 Ry/Bohr/e siesta: 7 -117981.1977 -117981.2024 -117981.2782 0.0051 -5.0885 Dipole moment in unit cell = -0.0000 0.0000 -7.4008 D Electric field for dipole correction = 0.000000 -0.000000 0.002046 Ry/Bohr/e siesta: 8 -117981.1977 -117981.2013 -117981.2781 0.0042 -5.0866 Dipole moment in unit cell = -0.0000 0.0000 -7.4222 D Electric field for dipole correction = 0.000000 -0.000000 0.002051 Ry/Bohr/e siesta: 9 -117981.1977 -117981.1987 -117981.2752 0.0041 -5.0837 Dipole moment in unit cell = -0.0000 0.0000 -7.4485 D Electric field for dipole correction = 0.000000 -0.000000 0.002059 Ry/Bohr/e siesta: 10 -117981.1973 -117981.1974 -117981.2735 0.0052 -5.0789 Dipole moment in unit cell = -0.0000 0.0000 -7.4401 D Electric field for dipole correction = 0.000000 -0.000000 0.002056 Ry/Bohr/e siesta: 11 -117981.1973 -117981.1973 -117981.2733 0.0042 -5.0797 Dipole moment in unit cell = -0.0000 0.0000 -7.4218 D Electric field for dipole correction = 0.000000 -0.000000 0.002051 Ry/Bohr/e siesta: 12 -117981.1973 -117981.1974 -117981.2736 0.0019 -5.0820 Dipole moment in unit cell = -0.0000 0.0000 -7.4277 D Electric field for dipole correction = 0.000000 -0.000000 0.002053 Ry/Bohr/e siesta: 13 -117981.1974 -117981.1971 -117981.2734 0.0019 -5.0809 Dipole moment in unit cell = -0.0000 0.0000 -7.4133 D Electric field for dipole correction = 0.000000 -0.000000 0.002049 Ry/Bohr/e siesta: 14 -117981.1973 -117981.1971 -117981.2731 0.0014 -5.0820 Dipole moment in unit cell = -0.0000 0.0000 -7.4125 D Electric field for dipole correction = 0.000000 -0.000000 0.002049 Ry/Bohr/e siesta: 15 -117981.1973 -117981.1971 -117981.2733 0.0009 -5.0821 Dipole moment in unit cell = -0.0000 0.0000 -7.4167 D Electric field for dipole correction = 0.000000 -0.000000 0.002050 Ry/Bohr/e siesta: 16 -117981.1973 -117981.1970 -117981.2732 0.0007 -5.0810 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: 17 -117981.1973 -117981.1970 -117981.2732 0.0003 -5.0806 Dipole moment in unit cell = -0.0000 0.0000 -7.4170 D Electric field for dipole correction = 0.000000 -0.000000 0.002050 Ry/Bohr/e siesta: E_KS(eV) = -117981.1971 siesta: Atomic forces (eV/Ang): 1 -0.012714 -0.009097 0.011385 2 -0.010366 -0.001001 0.026580 3 -0.000272 -0.001907 0.000566 4 0.006227 -0.038446 -0.021939 5 -0.001844 0.012744 -0.012412 6 0.034503 0.004233 0.006534 7 0.001947 -0.030100 -0.015398 8 0.024021 0.008740 0.012845 9 -0.004627 -0.014754 -0.026979 10 -0.021839 0.044399 0.013048 11 0.001901 -0.006666 0.027528 12 -0.032126 0.063221 0.006535 13 -0.049932 -0.009445 0.004935 14 0.012963 -0.005082 0.087836 15 0.026646 0.005955 -0.004660 16 0.004444 0.008728 0.022466 17 0.013369 -0.049407 -0.018686 18 0.021120 -0.008485 0.008737 19 -0.006761 0.026622 0.000539 20 -0.012655 0.013804 -0.035040 21 -0.006025 -0.059543 -0.004322 22 -0.031481 0.006963 0.113528 23 0.003805 0.025151 0.005205 24 -0.014416 -0.030861 0.027659 25 -0.005320 0.013184 -0.009510 26 0.003694 -0.000377 0.037780 27 -0.005882 -0.009040 0.012976 28 -0.006698 0.005422 0.011629 29 0.001176 0.001039 0.028690 30 -0.006236 0.070016 0.023986 31 -0.003152 0.004436 -0.022098 32 -0.011090 -0.006128 -0.010322 33 0.010096 0.007257 -0.021465 34 0.005750 0.019035 -0.007498 35 -0.000529 0.018718 0.037757 36 -0.021140 -0.005387 0.004908 37 0.004481 0.010963 -0.004428 38 0.000962 -0.001319 0.019931 39 0.024356 -0.007649 0.005467 40 -0.006639 0.004128 -0.017367 41 -0.018289 0.005941 0.004769 42 0.008572 -0.000882 -0.018500 43 0.002053 -0.006001 0.005815 44 0.004591 0.005540 0.009103 45 0.004768 0.005033 -0.008469 46 -0.008927 0.062363 -0.002110 47 -0.006822 0.011093 0.013544 48 -0.022020 0.009725 0.033807 49 -0.006504 0.011829 0.568319 50 -0.005217 -0.074712 0.252719 51 0.004782 -0.003468 0.029236 52 0.061174 -0.048917 0.411307 53 0.007081 0.021341 0.078668 54 -0.056731 -0.060188 0.424657 55 -0.048952 0.057578 0.565858 56 0.012698 -0.018036 0.193804 57 0.041577 0.048082 0.494575 58 -0.064973 -0.012361 0.030303 59 0.000784 0.006362 0.199108 60 0.032692 0.040119 -0.001906 61 -0.010786 0.039336 0.127289 62 -0.009624 -0.062130 -0.050875 63 0.073581 0.012829 0.047821 64 0.008018 -0.015907 -0.020265 65 -0.054322 0.008756 0.052320 66 -0.007150 -0.021543 0.047914 67 -0.015844 -0.035997 -0.092915 68 -0.002100 0.061987 -0.147175 69 -0.030879 -0.081123 -0.080325 70 -0.009656 0.057327 -0.071730 71 0.049110 -0.084242 -0.095315 72 0.016956 0.069622 -0.078643 73 0.000975 -0.001135 -0.052875 74 -0.003237 0.015448 -0.011817 75 -0.006289 0.001946 -0.034799 76 0.000505 0.013548 0.004983 77 0.009714 0.001548 -0.039673 78 0.005636 0.015079 -0.004370 79 0.002731 0.006563 0.022167 80 0.000461 -0.013398 0.014742 81 0.003680 0.013556 -0.007158 82 0.005079 -0.013508 0.015772 83 -0.003661 0.013971 0.002110 84 -0.003594 -0.017176 0.024742 85 -0.004321 0.034362 0.100726 86 -0.002131 0.038979 0.076630 87 -0.002505 0.034949 0.092473 88 -0.003917 0.041787 0.078271 89 0.004781 0.031785 0.107500 90 0.003168 0.037889 0.081206 91 -0.007202 -0.026107 -0.101191 92 -0.000952 -0.010929 -0.108484 93 0.001523 -0.028523 -0.102378 94 0.001742 -0.007836 -0.105913 95 0.004713 -0.028338 -0.111539 96 -0.001360 -0.005893 -0.105570 97 0.000311 0.023550 0.155072 98 0.001146 0.019843 0.160000 99 0.001088 0.022905 0.152476 100 0.000902 0.020855 0.159555 101 -0.000874 0.021923 0.152589 102 -0.000559 0.020447 0.160210 103 0.001963 -0.015004 0.014333 104 0.001962 -0.021248 0.015584 105 -0.002518 -0.014799 0.015248 106 -0.001142 -0.019440 0.014006 107 0.000955 -0.013672 0.016418 108 0.000317 -0.018697 0.017265 109 0.001183 -0.169970 -0.168251 110 0.000607 -0.169503 -0.172198 111 -0.001364 -0.169077 -0.168467 112 -0.000662 -0.168835 -0.171718 113 -0.000885 -0.167945 -0.168440 114 -0.000881 -0.170432 -0.171740 115 -0.001566 0.067588 -0.202199 116 -0.001619 0.071655 -0.203606 117 0.000798 0.067315 -0.201194 118 -0.000125 0.069819 -0.204683 119 0.000448 0.065319 -0.204458 120 -0.000112 0.071002 -0.203245 121 -0.000500 0.067623 -0.341957 122 -0.000345 0.066220 -0.338693 123 -0.000019 0.068575 -0.336843 124 0.000247 0.067194 -0.335546 125 0.000383 0.067032 -0.349882 126 0.000294 0.064870 -0.350032 127 -0.000071 -0.029922 -0.205574 128 -0.000010 -0.030622 -0.207814 129 0.000031 -0.030772 -0.210524 130 -0.000039 -0.031090 -0.209988 131 0.000051 -0.028788 -0.197269 132 -0.000019 -0.029017 -0.196204 133 -0.043041 0.001841 0.011294 ---------------------------------------- Tot -0.158772 -0.115270 -1.391287 ---------------------------------------- Max 0.568319 Res 0.094033 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.113528 constrained Stress-tensor-Voigt (kbar): -19.53 -19.18 -9.85 -0.13 -0.50 0.08 (Free)E + p*V (eV/cell) -117927.7137 Target enthalpy (eV/cell) -117981.2732 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 1.816 -0.020 1.733 1.746 1.733 -0.096 -0.084 -0.101 0.007 0.005 0.004 0.006 0.008 2 6.751 1.846 -0.027 1.662 1.909 1.623 -0.078 -0.139 -0.073 0.007 0.006 0.004 0.006 0.006 3 6.739 1.847 -0.026 1.643 1.896 1.640 -0.075 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 4 6.749 1.865 -0.033 1.637 1.861 1.668 -0.077 -0.131 -0.074 0.006 0.007 0.006 0.007 0.006 5 6.739 1.847 -0.026 1.643 1.895 1.640 -0.074 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 6 6.748 1.864 -0.033 1.632 1.864 1.670 -0.076 -0.131 -0.074 0.006 0.007 0.006 0.007 0.006 7 6.752 1.847 -0.027 1.626 1.911 1.659 -0.075 -0.141 -0.075 0.007 0.006 0.004 0.006 0.006 8 6.739 1.847 -0.025 1.631 1.893 1.650 -0.076 -0.135 -0.075 0.007 0.006 0.004 0.006 0.007 9 6.756 1.814 -0.019 1.735 1.742 1.735 -0.094 -0.083 -0.101 0.006 0.004 0.003 0.006 0.008 10 6.750 1.846 -0.026 1.663 1.906 1.623 -0.078 -0.139 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.749 1.862 -0.032 1.660 1.878 1.632 -0.071 -0.134 -0.078 0.006 0.006 0.005 0.007 0.007 12 6.774 1.818 -0.024 1.750 1.749 1.741 -0.108 -0.086 -0.095 0.009 0.007 0.004 0.004 0.006 25 6.796 1.858 -0.040 1.759 1.740 1.750 -0.102 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 26 6.795 1.858 -0.040 1.749 1.755 1.745 -0.099 -0.108 -0.099 0.006 0.007 0.006 0.008 0.006 27 6.796 1.858 -0.040 1.759 1.744 1.748 -0.102 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.797 1.859 -0.041 1.751 1.755 1.747 -0.100 -0.108 -0.100 0.006 0.008 0.006 0.008 0.007 29 6.832 1.859 -0.046 1.784 1.749 1.770 -0.111 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.799 1.858 -0.040 1.756 1.742 1.757 -0.099 -0.105 -0.103 0.006 0.007 0.006 0.008 0.007 31 6.792 1.859 -0.040 1.751 1.752 1.740 -0.099 -0.107 -0.097 0.006 0.008 0.006 0.007 0.006 32 6.825 1.859 -0.045 1.774 1.742 1.776 -0.107 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.791 1.859 -0.040 1.751 1.752 1.740 -0.099 -0.107 -0.097 0.006 0.008 0.006 0.007 0.006 34 6.827 1.861 -0.046 1.776 1.743 1.776 -0.108 -0.101 -0.109 0.007 0.008 0.006 0.008 0.007 35 6.801 1.860 -0.042 1.754 1.753 1.750 -0.100 -0.108 -0.099 0.007 0.008 0.005 0.008 0.006 36 6.792 1.859 -0.040 1.742 1.755 1.746 -0.098 -0.107 -0.098 0.006 0.008 0.006 0.007 0.006 49 6.814 1.855 -0.041 1.761 1.753 1.762 -0.102 -0.104 -0.103 0.007 0.008 0.006 0.007 0.006 50 6.819 1.855 -0.042 1.769 1.752 1.763 -0.105 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.830 1.854 -0.042 1.772 1.762 1.768 -0.106 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.816 1.855 -0.041 1.767 1.752 1.761 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.829 1.854 -0.042 1.771 1.760 1.769 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 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 55 6.812 1.856 -0.041 1.757 1.757 1.759 -0.101 -0.108 -0.101 0.007 0.008 0.006 0.008 0.007 56 6.825 1.856 -0.043 1.767 1.760 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.812 1.855 -0.041 1.758 1.756 1.760 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.827 1.856 -0.043 1.768 1.761 1.768 -0.106 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.824 1.856 -0.043 1.766 1.761 1.765 -0.105 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 60 6.832 1.855 -0.043 1.769 1.763 1.772 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.160 0.362 0.222 1.970 1.979 1.970 1.980 1.962 0.009 0.007 0.009 0.006 0.009 0.232 0.231 0.213 14 11.136 0.309 0.260 1.954 1.973 1.964 1.972 1.950 0.010 0.009 0.011 0.010 0.011 0.231 0.237 0.235 15 11.157 0.361 0.220 1.970 1.979 1.970 1.980 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.231 0.215 16 11.137 0.306 0.262 1.955 1.973 1.964 1.972 1.950 0.010 0.009 0.011 0.010 0.011 0.232 0.238 0.236 17 11.147 0.300 0.294 1.979 1.967 1.969 1.982 1.968 0.007 0.007 0.009 0.006 0.004 0.223 0.231 0.201 18 11.145 0.332 0.237 1.956 1.981 1.969 1.977 1.969 0.008 0.006 0.010 0.008 0.009 0.205 0.233 0.244 19 11.142 0.326 0.248 1.949 1.975 1.965 1.976 1.959 0.010 0.009 0.011 0.008 0.011 0.233 0.234 0.229 20 11.151 0.291 0.303 1.971 1.977 1.969 1.970 1.976 0.004 0.007 0.009 0.007 0.006 0.210 0.231 0.220 21 11.143 0.328 0.247 1.949 1.975 1.965 1.976 1.959 0.010 0.009 0.011 0.008 0.011 0.233 0.234 0.229 22 11.154 0.295 0.304 1.972 1.977 1.967 1.970 1.976 0.004 0.007 0.009 0.007 0.006 0.208 0.230 0.222 23 11.133 0.320 0.249 1.955 1.973 1.961 1.974 1.954 0.011 0.009 0.011 0.009 0.011 0.230 0.234 0.231 24 11.163 0.329 0.250 1.965 1.974 1.969 1.977 1.949 0.009 0.008 0.010 0.007 0.009 0.234 0.236 0.236 37 11.201 0.390 0.209 1.976 1.979 1.974 1.979 1.973 0.006 0.005 0.007 0.006 0.006 0.231 0.226 0.235 38 11.180 0.360 0.223 1.974 1.979 1.972 1.979 1.974 0.006 0.005 0.008 0.005 0.006 0.233 0.225 0.231 39 11.163 0.332 0.236 1.975 1.979 1.973 1.979 1.974 0.006 0.005 0.006 0.005 0.006 0.228 0.227 0.231 40 11.192 0.377 0.215 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.231 41 11.166 0.334 0.235 1.975 1.979 1.973 1.979 1.974 0.006 0.005 0.006 0.005 0.006 0.228 0.228 0.232 42 11.193 0.377 0.216 1.974 1.979 1.973 1.979 1.975 0.006 0.005 0.008 0.005 0.006 0.236 0.225 0.231 43 11.195 0.385 0.211 1.974 1.979 1.974 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.230 0.223 0.235 44 11.188 0.345 0.235 1.976 1.978 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.235 0.231 0.234 45 11.183 0.349 0.232 1.975 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.006 0.006 0.228 0.229 0.236 46 11.165 0.327 0.241 1.975 1.978 1.973 1.979 1.975 0.005 0.005 0.007 0.005 0.005 0.232 0.228 0.229 47 11.194 0.383 0.212 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 48 11.183 0.337 0.241 1.975 1.979 1.972 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.232 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 0.227 0.233 62 11.173 0.326 0.241 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.232 0.232 63 11.170 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.230 0.233 64 11.163 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.230 0.228 0.232 65 11.171 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 0.230 0.233 66 11.159 0.317 0.244 1.976 1.980 1.974 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.226 0.231 67 11.167 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.227 0.229 68 11.177 0.344 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.231 0.231 69 11.176 0.345 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.229 70 11.173 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 71 11.176 0.344 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.229 72 11.173 0.342 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.229 0.231 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 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 2.042 0.503 0.035 0.202 0.233 0.209 0.115 0.073 0.112 0.139 0.103 0.071 0.107 0.142 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 21. Mean atomic displacement = 0.0060 * Maximum dynamic memory allocated = 1407 MB siesta: ============================== Begin CG move = 58 ============================== outcoor: Atomic coordinates (fractional): 0.46503046 0.42770056 0.38021388 1 1 O 0.48296062 0.91196190 0.37690491 1 2 O 0.98710587 0.16995767 0.37590718 1 3 O 0.98316328 0.67263085 0.37913061 1 4 O 0.64814324 0.16985533 0.37597278 1 5 O 0.65409397 0.67245770 0.37981116 1 6 O 0.81750407 0.42152199 0.37792988 1 7 O 0.81766042 0.92260099 0.37505577 1 8 O 0.16849449 0.42904704 0.37920084 1 9 O 0.15219721 0.91182773 0.37667489 1 10 O 0.31778715 0.15982695 0.37940290 1 11 O 0.31747367 0.64879733 0.37997300 1 12 O 0.65148882 0.33766574 0.36797455 2 13 Zn 0.65248174 0.83660336 0.36702650 2 14 Zn 0.98414257 0.33799609 0.36800699 2 15 Zn 0.98258491 0.83710976 0.36644475 2 16 Zn 0.31753730 0.30892956 0.36143109 2 17 Zn 0.31796560 0.82854823 0.36796452 2 18 Zn 0.48463515 0.07865495 0.36762606 2 19 Zn 0.50773007 0.59731298 0.36119210 2 20 Zn 0.15080586 0.07879890 0.36764093 2 21 Zn 0.12992491 0.60370293 0.35957049 2 22 Zn 0.81760154 0.08931754 0.36577609 2 23 Zn 0.81807515 0.58834446 0.36798646 2 24 Zn 0.64869646 0.33132977 0.32454721 1 25 O 0.65042487 0.82774556 0.32316923 1 26 O 0.98653151 0.33159532 0.32447691 1 27 O 0.98470821 0.82778497 0.32299792 1 28 O 0.31768630 0.32939621 0.32130415 1 29 O 0.31763670 0.82843168 0.32470969 1 30 O 0.48328696 0.08068596 0.32335356 1 31 O 0.48258114 0.58160062 0.32110148 1 32 O 0.15221042 0.08055739 0.32339030 1 33 O 0.15048317 0.58308566 0.31976338 1 34 O 0.81759004 0.08120464 0.32219706 1 35 O 0.81552069 0.58020604 0.32374289 1 36 O 0.81767708 0.41210827 0.31026982 2 37 Zn 0.81738874 0.91259131 0.30962637 2 38 Zn 0.14928384 0.41225006 0.30874036 2 39 Zn 0.15131652 0.91291359 0.30984344 2 40 Zn 0.48617884 0.41229424 0.30874029 2 41 Zn 0.48414101 0.91296971 0.30990689 2 42 Zn 0.64985412 0.16359764 0.30926159 2 43 Zn 0.65316245 0.66348306 0.30766816 2 44 Zn 0.31768696 0.16015918 0.30776685 2 45 Zn 0.31788076 0.67078692 0.30730976 2 46 Zn 0.98555099 0.16353427 0.30934259 2 47 Zn 0.97514627 0.66367122 0.30756430 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 0.31546629 0.50088500 0.39124433 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 -7.3486 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 -117981.2000 -117981.1631 -117981.2392 0.0363 -5.0848 Dipole moment in unit cell = -0.0000 0.0000 -8.9080 D Electric field for dipole correction = 0.000000 -0.000000 0.002462 Ry/Bohr/e siesta: 2 -117981.4508 -117981.1624 -117981.2406 0.3598 -4.8345 Dipole moment in unit cell = -0.0000 0.0000 -7.4430 D Electric field for dipole correction = 0.000000 -0.000000 0.002057 Ry/Bohr/e siesta: 3 -117981.2009 -117981.1643 -117981.2356 0.0356 -5.0762 Dipole moment in unit cell = -0.0000 0.0000 -7.4303 D Electric field for dipole correction = 0.000000 -0.000000 0.002054 Ry/Bohr/e siesta: 4 -117981.2006 -117981.1646 -117981.2401 0.0354 -5.0775 Dipole moment in unit cell = -0.0000 0.0000 -7.3934 D Electric field for dipole correction = 0.000000 -0.000000 0.002044 Ry/Bohr/e siesta: 5 -117981.1999 -117981.1695 -117981.2453 0.0305 -5.0822 Dipole moment in unit cell = -0.0000 0.0000 -7.4010 D Electric field for dipole correction = 0.000000 -0.000000 0.002046 Ry/Bohr/e siesta: 6 -117981.1999 -117981.1709 -117981.2475 0.0291 -5.0816 Dipole moment in unit cell = -0.0000 0.0000 -7.4470 D Electric field for dipole correction = 0.000000 -0.000000 0.002058 Ry/Bohr/e siesta: 7 -117981.1999 -117981.1866 -117981.2632 0.0134 -5.0786 Dipole moment in unit cell = -0.0000 0.0000 -7.4307 D Electric field for dipole correction = 0.000000 -0.000000 0.002054 Ry/Bohr/e siesta: 8 -117981.1997 -117981.1916 -117981.2678 0.0074 -5.0807 Dipole moment in unit cell = -0.0000 0.0000 -7.4425 D Electric field for dipole correction = 0.000000 -0.000000 0.002057 Ry/Bohr/e siesta: 9 -117981.1997 -117981.1932 -117981.2695 0.0058 -5.0796 Dipole moment in unit cell = -0.0000 0.0000 -7.4224 D Electric field for dipole correction = 0.000000 -0.000000 0.002052 Ry/Bohr/e siesta: 10 -117981.1997 -117981.1971 -117981.2733 0.0026 -5.0821 Dipole moment in unit cell = -0.0000 0.0000 -7.4199 D Electric field for dipole correction = 0.000000 -0.000000 0.002051 Ry/Bohr/e siesta: 11 -117981.1997 -117981.1975 -117981.2738 0.0024 -5.0823 Dipole moment in unit cell = -0.0000 0.0000 -7.4170 D Electric field for dipole correction = 0.000000 -0.000000 0.002050 Ry/Bohr/e siesta: 12 -117981.1995 -117981.1982 -117981.2746 0.0010 -5.0819 Dipole moment in unit cell = -0.0000 0.0000 -7.4162 D Electric field for dipole correction = 0.000000 -0.000000 0.002050 Ry/Bohr/e siesta: 13 -117981.1996 -117981.1986 -117981.2752 0.0010 -5.0818 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: 14 -117981.1997 -117981.1989 -117981.2754 0.0004 -5.0807 Dipole moment in unit cell = -0.0000 0.0000 -7.4176 D Electric field for dipole correction = 0.000000 -0.000000 0.002050 Ry/Bohr/e siesta: E_KS(eV) = -117981.1991 siesta: Atomic forces (eV/Ang): 1 -0.060976 0.017554 0.008118 2 0.011446 0.017356 0.039270 3 0.017073 0.013847 -0.000399 4 -0.075161 -0.007261 -0.000419 5 -0.014135 0.007431 -0.004742 6 0.000318 -0.022212 0.001503 7 0.000330 -0.025387 -0.006143 8 0.009210 0.018906 0.016381 9 -0.009094 -0.030531 -0.027218 10 0.012924 0.009808 0.021531 11 -0.012908 -0.017586 0.020400 12 0.004741 -0.016631 0.024770 13 -0.028674 0.018803 0.027660 14 0.022479 0.013559 0.105037 15 0.004212 0.012776 -0.005829 16 -0.022547 -0.004512 0.039635 17 0.013300 -0.031303 0.039413 18 -0.029668 0.045029 0.020360 19 0.005671 0.016926 0.004725 20 -0.029897 0.022380 0.002939 21 -0.006010 -0.008907 0.001041 22 0.015102 -0.013595 -0.010343 23 0.011675 -0.011196 -0.011187 24 -0.004614 -0.000668 0.031772 25 -0.023068 0.025672 -0.005367 26 -0.001168 0.004486 0.050290 27 0.014466 0.013218 0.015788 28 -0.006922 0.019466 0.019487 29 0.004075 0.002432 0.004820 30 -0.000140 0.018251 0.010662 31 -0.006993 0.012305 -0.022553 32 -0.005635 0.003762 0.003527 33 0.002754 0.015827 -0.030417 34 0.007575 0.019693 0.041857 35 0.001823 0.009996 0.038911 36 -0.028333 -0.008645 0.024179 37 -0.012006 0.003529 -0.008317 38 0.004233 0.014272 0.009159 39 0.015437 0.004752 0.049147 40 -0.017646 -0.000412 -0.020744 41 -0.025419 -0.008208 0.057319 42 0.021731 -0.000287 -0.012097 43 0.006250 0.006476 0.003098 44 -0.000577 0.009458 0.016350 45 -0.001042 0.008353 -0.000915 46 0.005267 -0.132682 0.016970 47 0.000887 0.027823 0.000237 48 -0.015421 -0.003801 0.033153 49 -0.005612 0.011687 0.571335 50 -0.005605 -0.076177 0.266204 51 0.006520 -0.006511 0.014445 52 0.062829 -0.048161 0.414347 53 0.005149 0.020399 0.054614 54 -0.057974 -0.060636 0.429258 55 -0.052339 0.053384 0.563319 56 0.011616 -0.014839 0.190286 57 0.045010 0.042660 0.496488 58 -0.064999 -0.008015 0.023027 59 0.000852 0.004631 0.194939 60 0.034154 0.052038 -0.004086 61 -0.010531 0.039154 0.128814 62 -0.008333 -0.065509 -0.047236 63 0.076895 0.014342 0.044668 64 0.007445 -0.014440 -0.016340 65 -0.057859 0.011273 0.048784 66 -0.007942 -0.021200 0.054025 67 -0.017074 -0.033940 -0.095515 68 -0.001522 0.063264 -0.157379 69 -0.035389 -0.080304 -0.077175 70 -0.013834 0.054955 -0.072588 71 0.055270 -0.083728 -0.091931 72 0.020683 0.068452 -0.079772 73 0.000907 -0.001379 -0.053481 74 -0.003429 0.016068 -0.013507 75 -0.007054 0.001561 -0.033708 76 -0.000185 0.013729 0.005593 77 0.010577 0.001147 -0.038530 78 0.006485 0.015238 -0.004201 79 0.002948 0.005892 0.023134 80 0.000454 -0.012444 0.015637 81 0.004543 0.013131 -0.008308 82 0.005840 -0.012937 0.015737 83 -0.004629 0.013667 0.001375 84 -0.004363 -0.016861 0.024834 85 -0.004878 0.034774 0.100935 86 -0.002724 0.038786 0.077079 87 -0.002527 0.034922 0.091679 88 -0.004056 0.041679 0.077981 89 0.005357 0.032092 0.107655 90 0.003910 0.037744 0.081398 91 -0.007916 -0.026056 -0.101194 92 -0.001272 -0.011249 -0.109063 93 0.001637 -0.028234 -0.101536 94 0.001799 -0.007766 -0.105755 95 0.005309 -0.028366 -0.111741 96 -0.001096 -0.006185 -0.106079 97 0.000312 0.023587 0.155378 98 0.001156 0.019970 0.160141 99 0.001213 0.022824 0.152440 100 0.001055 0.020915 0.159516 101 -0.001026 0.021867 0.152609 102 -0.000743 0.020500 0.160197 103 0.001944 -0.015084 0.014172 104 0.001923 -0.021248 0.015530 105 -0.002625 -0.014834 0.015385 106 -0.001206 -0.019375 0.014080 107 0.001090 -0.013728 0.016525 108 0.000401 -0.018628 0.017306 109 0.001277 -0.169999 -0.168376 110 0.000669 -0.169499 -0.172285 111 -0.001485 -0.169108 -0.168584 112 -0.000747 -0.168846 -0.171782 113 -0.000864 -0.167986 -0.168452 114 -0.000865 -0.170507 -0.171698 115 -0.001651 0.067634 -0.202149 116 -0.001678 0.071650 -0.203614 117 0.000910 0.067366 -0.201172 118 -0.000051 0.069812 -0.204701 119 0.000431 0.065383 -0.204578 120 -0.000125 0.071004 -0.203326 121 -0.000523 0.067642 -0.341845 122 -0.000374 0.066249 -0.338591 123 -0.000024 0.068589 -0.336776 124 0.000240 0.067201 -0.335456 125 0.000416 0.067044 -0.349785 126 0.000328 0.064887 -0.349945 127 -0.000074 -0.029937 -0.205696 128 -0.000013 -0.030639 -0.207944 129 0.000030 -0.030793 -0.210646 130 -0.000039 -0.031114 -0.210117 131 0.000055 -0.028803 -0.197390 132 -0.000016 -0.029034 -0.196331 133 0.026124 0.035656 -0.024734 ---------------------------------------- Tot -0.206580 -0.157328 -1.191410 ---------------------------------------- Max 0.571335 Res 0.094385 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.132682 constrained Stress-tensor-Voigt (kbar): -19.46 -19.15 -9.81 -0.12 -0.50 0.08 (Free)E + p*V (eV/cell) -117927.8812 Target enthalpy (eV/cell) -117981.2755 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 1.816 -0.020 1.732 1.746 1.731 -0.095 -0.084 -0.100 0.007 0.004 0.004 0.006 0.008 2 6.752 1.846 -0.027 1.662 1.910 1.623 -0.078 -0.139 -0.073 0.007 0.006 0.004 0.006 0.006 3 6.739 1.847 -0.026 1.643 1.896 1.640 -0.075 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 4 6.749 1.865 -0.033 1.638 1.861 1.668 -0.077 -0.131 -0.074 0.006 0.007 0.006 0.007 0.006 5 6.739 1.847 -0.026 1.643 1.896 1.640 -0.074 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 6 6.748 1.864 -0.033 1.632 1.864 1.670 -0.076 -0.131 -0.074 0.006 0.007 0.006 0.007 0.006 7 6.753 1.847 -0.027 1.627 1.911 1.659 -0.075 -0.141 -0.075 0.007 0.006 0.004 0.006 0.006 8 6.739 1.847 -0.025 1.630 1.894 1.649 -0.076 -0.135 -0.075 0.007 0.006 0.004 0.006 0.007 9 6.757 1.814 -0.020 1.735 1.742 1.735 -0.095 -0.083 -0.101 0.007 0.004 0.003 0.006 0.008 10 6.750 1.846 -0.027 1.662 1.906 1.623 -0.078 -0.139 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.747 1.863 -0.032 1.660 1.875 1.633 -0.071 -0.133 -0.078 0.006 0.006 0.005 0.007 0.007 12 6.772 1.817 -0.023 1.747 1.749 1.742 -0.107 -0.086 -0.095 0.008 0.007 0.004 0.004 0.006 25 6.796 1.858 -0.040 1.759 1.741 1.750 -0.102 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 26 6.793 1.859 -0.040 1.747 1.755 1.744 -0.099 -0.108 -0.099 0.006 0.007 0.006 0.008 0.006 27 6.796 1.858 -0.040 1.759 1.744 1.748 -0.102 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.797 1.859 -0.041 1.751 1.755 1.747 -0.100 -0.108 -0.100 0.006 0.008 0.006 0.008 0.007 29 6.832 1.859 -0.046 1.784 1.748 1.771 -0.111 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.800 1.858 -0.041 1.757 1.741 1.758 -0.099 -0.105 -0.103 0.006 0.007 0.006 0.008 0.007 31 6.792 1.859 -0.040 1.751 1.752 1.740 -0.099 -0.107 -0.097 0.006 0.008 0.006 0.007 0.006 32 6.823 1.859 -0.045 1.773 1.741 1.777 -0.107 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.792 1.859 -0.040 1.752 1.751 1.740 -0.099 -0.107 -0.097 0.006 0.008 0.006 0.007 0.006 34 6.826 1.861 -0.046 1.774 1.743 1.776 -0.108 -0.101 -0.109 0.007 0.008 0.006 0.008 0.007 35 6.801 1.860 -0.042 1.754 1.753 1.749 -0.101 -0.108 -0.099 0.007 0.008 0.005 0.008 0.006 36 6.792 1.859 -0.040 1.741 1.755 1.746 -0.098 -0.107 -0.098 0.006 0.008 0.006 0.007 0.006 49 6.814 1.855 -0.041 1.761 1.754 1.762 -0.102 -0.105 -0.103 0.007 0.008 0.006 0.007 0.006 50 6.818 1.855 -0.042 1.769 1.752 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.830 1.854 -0.043 1.772 1.762 1.768 -0.106 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.816 1.855 -0.041 1.767 1.752 1.761 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.830 1.854 -0.043 1.771 1.760 1.769 -0.106 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 54 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 55 6.812 1.856 -0.041 1.757 1.757 1.759 -0.101 -0.108 -0.101 0.007 0.008 0.006 0.008 0.007 56 6.826 1.856 -0.043 1.767 1.760 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.812 1.855 -0.041 1.758 1.756 1.760 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.827 1.856 -0.043 1.768 1.761 1.768 -0.106 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.824 1.856 -0.043 1.767 1.761 1.765 -0.105 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 60 6.832 1.855 -0.043 1.769 1.763 1.772 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.160 0.361 0.222 1.970 1.979 1.970 1.980 1.962 0.009 0.007 0.009 0.006 0.009 0.232 0.231 0.213 14 11.136 0.311 0.259 1.954 1.973 1.964 1.973 1.950 0.010 0.009 0.011 0.010 0.011 0.231 0.237 0.234 15 11.157 0.361 0.220 1.970 1.979 1.970 1.981 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.231 0.215 16 11.136 0.306 0.261 1.955 1.973 1.964 1.972 1.950 0.010 0.009 0.011 0.010 0.011 0.231 0.237 0.236 17 11.148 0.300 0.295 1.979 1.967 1.969 1.982 1.968 0.006 0.007 0.009 0.006 0.004 0.223 0.231 0.201 18 11.144 0.331 0.237 1.956 1.981 1.969 1.977 1.969 0.008 0.006 0.010 0.008 0.009 0.205 0.233 0.244 19 11.143 0.327 0.247 1.949 1.975 1.965 1.976 1.960 0.010 0.009 0.011 0.008 0.011 0.233 0.234 0.229 20 11.153 0.294 0.302 1.971 1.977 1.969 1.970 1.976 0.004 0.007 0.009 0.007 0.006 0.210 0.231 0.220 21 11.143 0.327 0.247 1.949 1.975 1.965 1.976 1.959 0.010 0.009 0.011 0.008 0.011 0.233 0.234 0.229 22 11.155 0.294 0.304 1.972 1.977 1.968 1.970 1.976 0.004 0.007 0.009 0.007 0.006 0.208 0.230 0.222 23 11.132 0.320 0.249 1.955 1.973 1.961 1.974 1.954 0.011 0.009 0.011 0.009 0.011 0.230 0.234 0.231 24 11.163 0.329 0.250 1.965 1.974 1.969 1.977 1.950 0.009 0.008 0.010 0.007 0.009 0.234 0.236 0.236 37 11.201 0.390 0.208 1.976 1.979 1.974 1.979 1.973 0.006 0.005 0.007 0.005 0.006 0.231 0.225 0.235 38 11.181 0.361 0.223 1.974 1.979 1.972 1.979 1.974 0.006 0.005 0.008 0.005 0.006 0.233 0.224 0.232 39 11.163 0.333 0.235 1.975 1.979 1.973 1.979 1.974 0.006 0.005 0.006 0.005 0.006 0.228 0.227 0.231 40 11.192 0.376 0.216 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.231 41 11.166 0.335 0.235 1.975 1.979 1.973 1.979 1.975 0.006 0.005 0.006 0.005 0.006 0.228 0.227 0.231 42 11.193 0.376 0.216 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.236 0.225 0.231 43 11.194 0.384 0.211 1.974 1.979 1.974 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.230 0.223 0.235 44 11.189 0.346 0.235 1.976 1.978 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.235 0.231 0.234 45 11.183 0.349 0.232 1.975 1.979 1.973 1.978 1.976 0.006 0.005 0.007 0.006 0.006 0.228 0.229 0.236 46 11.166 0.329 0.240 1.975 1.978 1.973 1.979 1.975 0.005 0.005 0.007 0.005 0.005 0.232 0.228 0.229 47 11.193 0.383 0.212 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 48 11.183 0.336 0.241 1.975 1.979 1.972 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.232 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 0.227 0.233 62 11.173 0.326 0.241 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.232 0.232 63 11.170 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.230 0.233 64 11.162 0.318 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.230 0.228 0.232 65 11.171 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 0.230 0.233 66 11.159 0.317 0.244 1.976 1.980 1.974 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.226 0.231 67 11.167 0.334 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.227 0.229 68 11.178 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.231 0.231 69 11.176 0.345 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.229 70 11.173 0.342 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 71 11.176 0.344 0.230 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.229 72 11.173 0.342 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.229 0.231 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 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 0.229 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 2.044 0.505 0.035 0.202 0.233 0.209 0.115 0.073 0.112 0.139 0.103 0.071 0.107 0.141 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1410 MB siesta: ============================== Begin CG move = 59 ============================== outcoor: Atomic coordinates (fractional): 0.46499234 0.42769035 0.38021185 1 1 O 0.48299583 0.91195344 0.37689071 1 2 O 0.98710501 0.16998827 0.37590551 1 3 O 0.98308332 0.67267083 0.37912507 1 4 O 0.64814098 0.16986079 0.37597844 1 5 O 0.65402472 0.67247329 0.37980434 1 6 O 0.81750217 0.42155853 0.37795312 1 7 O 0.81760582 0.92260729 0.37504635 1 8 O 0.16849538 0.42903732 0.37921774 1 9 O 0.15218630 0.91179593 0.37666954 1 10 O 0.31777490 0.15976990 0.37936724 1 11 O 0.31751957 0.64874669 0.37997722 1 12 O 0.65151449 0.33768993 0.36799228 2 13 Zn 0.65248603 0.83659158 0.36697494 2 14 Zn 0.98410944 0.33802034 0.36801002 2 15 Zn 0.98252667 0.83711726 0.36642977 2 16 Zn 0.31751638 0.30896258 0.36144285 2 17 Zn 0.31793877 0.82858012 0.36795839 2 18 Zn 0.48466987 0.07864549 0.36762239 2 19 Zn 0.50766666 0.59731474 0.36120271 2 20 Zn 0.15076704 0.07881194 0.36763766 2 21 Zn 0.12993849 0.60374918 0.35956360 2 22 Zn 0.81760478 0.08930459 0.36577156 2 23 Zn 0.81804308 0.58836566 0.36799119 2 24 Zn 0.64869588 0.33134095 0.32456109 1 25 O 0.65042648 0.82775746 0.32315167 1 26 O 0.98651743 0.33164790 0.32448158 1 27 O 0.98469851 0.82779213 0.32299201 1 28 O 0.31767942 0.32940153 0.32130440 1 29 O 0.31764166 0.82823171 0.32469234 1 30 O 0.48329195 0.08068382 0.32334697 1 31 O 0.48264102 0.58155792 0.32111330 1 32 O 0.15218133 0.08055221 0.32337971 1 33 O 0.15043688 0.58303023 0.31977629 1 34 O 0.81759741 0.08121260 0.32219553 1 35 O 0.81550530 0.58019715 0.32375174 1 36 O 0.81764716 0.41210949 0.31026207 2 37 Zn 0.81739705 0.91261591 0.30961877 2 38 Zn 0.14926952 0.41223886 0.30874683 2 39 Zn 0.15134276 0.91288971 0.30984449 2 40 Zn 0.48618792 0.41226847 0.30875145 2 41 Zn 0.48410088 0.91295519 0.30990653 2 42 Zn 0.64986365 0.16362812 0.30926225 2 43 Zn 0.65316533 0.66347427 0.30766910 2 44 Zn 0.31767897 0.16017215 0.30777155 2 45 Zn 0.31789837 0.67050738 0.30731093 2 46 Zn 0.98554757 0.16357666 0.30934035 2 47 Zn 0.97513456 0.66365076 0.30756476 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 0.31549360 0.50088687 0.39124835 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 -7.4287 D Electric field for dipole correction = 0.000000 -0.000000 0.002053 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.2001 -117981.2057 -117981.2821 0.0214 -5.0804 Dipole moment in unit cell = -0.0000 0.0000 -7.1976 D Electric field for dipole correction = 0.000000 -0.000000 0.001989 Ry/Bohr/e siesta: 2 -117981.2085 -117981.2017 -117981.2778 0.0920 -5.0958 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: 3 -117981.1998 -117981.2053 -117981.2891 0.0196 -5.0816 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: 4 -117981.1996 -117981.2045 -117981.2811 0.0167 -5.0819 Dipole moment in unit cell = -0.0000 0.0000 -7.4323 D Electric field for dipole correction = 0.000000 -0.000000 0.002054 Ry/Bohr/e siesta: 5 -117981.1999 -117981.2008 -117981.2775 0.0044 -5.0792 Dipole moment in unit cell = -0.0000 0.0000 -7.4140 D Electric field for dipole correction = 0.000000 -0.000000 0.002049 Ry/Bohr/e siesta: 6 -117981.1997 -117981.2000 -117981.2762 0.0017 -5.0811 Dipole moment in unit cell = -0.0000 0.0000 -7.4082 D Electric field for dipole correction = 0.000000 -0.000000 0.002048 Ry/Bohr/e siesta: 7 -117981.1997 -117981.1999 -117981.2764 0.0020 -5.0818 Dipole moment in unit cell = -0.0000 0.0000 -7.4140 D Electric field for dipole correction = 0.000000 -0.000000 0.002049 Ry/Bohr/e siesta: 8 -117981.1998 -117981.1998 -117981.2763 0.0007 -5.0813 Dipole moment in unit cell = -0.0000 0.0000 -7.4169 D Electric field for dipole correction = 0.000000 -0.000000 0.002050 Ry/Bohr/e siesta: 9 -117981.1998 -117981.1998 -117981.2762 0.0006 -5.0809 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: 10 -117981.1998 -117981.1997 -117981.2761 0.0003 -5.0807 Dipole moment in unit cell = -0.0000 0.0000 -7.4183 D Electric field for dipole correction = 0.000000 -0.000000 0.002050 Ry/Bohr/e siesta: E_KS(eV) = -117981.1997 siesta: Atomic forces (eV/Ang): 1 -0.053155 0.012446 0.007341 2 0.007295 0.014351 0.037938 3 0.014132 0.011599 -0.000605 4 -0.062092 -0.011788 -0.004050 5 -0.012316 0.008213 -0.006191 6 0.005661 -0.017219 0.003527 7 0.000745 -0.026344 -0.007133 8 0.011590 0.018060 0.016672 9 -0.009419 -0.029439 -0.026977 10 0.007711 0.014934 0.020465 11 -0.011133 -0.016597 0.020155 12 -0.000417 -0.003770 0.021323 13 -0.032125 0.014870 0.024156 14 0.022330 0.009072 0.102576 15 0.006018 0.010008 -0.005980 16 -0.015469 -0.004059 0.034471 17 0.009415 -0.035085 0.030026 18 -0.021458 0.038593 0.017872 19 0.004568 0.020375 0.005326 20 -0.029356 0.020936 -0.000787 21 -0.006483 -0.017516 0.000940 22 0.007944 -0.008755 0.008784 23 0.011322 -0.005470 -0.007544 24 -0.006104 -0.004671 0.029780 25 -0.020236 0.023662 -0.006109 26 -0.000580 0.003830 0.048370 27 0.011094 0.009945 0.015253 28 -0.006343 0.017358 0.018341 29 0.004023 0.001375 0.008120 30 -0.001524 0.026632 0.012416 31 -0.005872 0.011893 -0.022721 32 -0.006101 0.002707 0.000981 33 0.003138 0.015026 -0.029423 34 0.005818 0.019763 0.034597 35 0.001512 0.011372 0.039216 36 -0.026411 -0.008772 0.021343 37 -0.006678 0.005297 -0.003412 38 0.004940 0.012219 0.011176 39 0.016857 0.002303 0.041580 40 -0.014583 -0.000183 -0.019522 41 -0.027858 -0.006730 0.045148 42 0.017931 0.000790 -0.012247 43 0.004917 0.004592 0.003269 44 0.000980 0.009564 0.015066 45 0.003020 0.008404 -0.004718 46 0.003525 -0.092908 0.012141 47 0.000424 0.026000 0.001600 48 -0.016341 -0.000842 0.032349 49 -0.005647 0.011683 0.570989 50 -0.005586 -0.075783 0.264365 51 0.005953 -0.006125 0.016389 52 0.062298 -0.048385 0.414160 53 0.005648 0.020368 0.057859 54 -0.057487 -0.060705 0.428852 55 -0.051867 0.054178 0.563810 56 0.011680 -0.015604 0.190623 57 0.044468 0.043533 0.496403 58 -0.064790 -0.009034 0.024028 59 0.000908 0.005217 0.195527 60 0.033779 0.051245 -0.004111 61 -0.010562 0.039136 0.128353 62 -0.008598 -0.064745 -0.047738 63 0.076266 0.013939 0.045072 64 0.007507 -0.014815 -0.016653 65 -0.057197 0.010692 0.049181 66 -0.007721 -0.021433 0.053304 67 -0.016895 -0.034136 -0.094895 68 -0.001624 0.062818 -0.155990 69 -0.034531 -0.080356 -0.077683 70 -0.013101 0.055373 -0.072622 71 0.054157 -0.083744 -0.092282 72 0.020029 0.068649 -0.079890 73 0.000919 -0.001117 -0.053421 74 -0.003406 0.015718 -0.013084 75 -0.006901 0.001886 -0.033971 76 -0.000052 0.013380 0.005618 77 0.010427 0.001420 -0.038818 78 0.006317 0.014971 -0.004101 79 0.002961 0.006106 0.023099 80 0.000430 -0.012689 0.015211 81 0.004357 0.013230 -0.007965 82 0.005702 -0.013067 0.015540 83 -0.004474 0.013753 0.001712 84 -0.004167 -0.016920 0.024573 85 -0.004771 0.034634 0.100867 86 -0.002605 0.038888 0.077018 87 -0.002532 0.034869 0.091781 88 -0.004028 0.041830 0.078055 89 0.005251 0.031969 0.107558 90 0.003763 0.037840 0.081396 91 -0.007795 -0.026116 -0.101286 92 -0.001212 -0.011162 -0.108862 93 0.001626 -0.028327 -0.101760 94 0.001794 -0.007746 -0.105676 95 0.005210 -0.028409 -0.111831 96 -0.001153 -0.006102 -0.105890 97 0.000336 0.023617 0.155310 98 0.001158 0.019855 0.160107 99 0.001180 0.022886 0.152455 100 0.001009 0.020838 0.159510 101 -0.000992 0.021911 0.152613 102 -0.000709 0.020406 0.160201 103 0.001947 -0.015031 0.014213 104 0.001947 -0.021250 0.015533 105 -0.002612 -0.014788 0.015373 106 -0.001199 -0.019398 0.014044 107 0.001074 -0.013681 0.016506 108 0.000370 -0.018649 0.017277 109 0.001261 -0.169984 -0.168318 110 0.000654 -0.169491 -0.172256 111 -0.001461 -0.169094 -0.168523 112 -0.000728 -0.168834 -0.171751 113 -0.000868 -0.167969 -0.168423 114 -0.000870 -0.170487 -0.171687 115 -0.001636 0.067628 -0.202185 116 -0.001662 0.071636 -0.203562 117 0.000888 0.067358 -0.201199 118 -0.000067 0.069800 -0.204653 119 0.000434 0.065374 -0.204574 120 -0.000129 0.070992 -0.203254 121 -0.000518 0.067603 -0.342001 122 -0.000355 0.066217 -0.338764 123 -0.000017 0.068550 -0.336917 124 0.000246 0.067187 -0.335629 125 0.000406 0.067007 -0.349937 126 0.000323 0.064862 -0.350115 127 -0.000074 -0.029911 -0.205487 128 -0.000013 -0.030607 -0.207735 129 0.000030 -0.030768 -0.210438 130 -0.000039 -0.031081 -0.209909 131 0.000055 -0.028778 -0.197182 132 -0.000016 -0.029002 -0.196124 133 0.014525 0.030880 -0.017656 ---------------------------------------- Tot -0.198517 -0.137350 -1.227423 ---------------------------------------- Max 0.570989 Res 0.094083 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.102576 constrained Stress-tensor-Voigt (kbar): -19.48 -19.16 -9.82 -0.12 -0.49 0.08 (Free)E + p*V (eV/cell) -117927.8420 Target enthalpy (eV/cell) -117981.2760 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 1.816 -0.020 1.733 1.746 1.731 -0.095 -0.084 -0.100 0.007 0.004 0.004 0.006 0.008 2 6.752 1.846 -0.027 1.662 1.909 1.623 -0.078 -0.139 -0.073 0.007 0.006 0.004 0.006 0.006 3 6.739 1.847 -0.026 1.643 1.896 1.640 -0.075 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 4 6.749 1.865 -0.033 1.638 1.861 1.668 -0.077 -0.131 -0.074 0.006 0.007 0.006 0.007 0.006 5 6.739 1.847 -0.026 1.643 1.895 1.640 -0.074 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 6 6.748 1.864 -0.033 1.632 1.864 1.670 -0.076 -0.131 -0.074 0.006 0.007 0.006 0.007 0.006 7 6.752 1.847 -0.027 1.627 1.911 1.659 -0.075 -0.141 -0.075 0.007 0.006 0.004 0.006 0.006 8 6.739 1.847 -0.025 1.630 1.894 1.650 -0.076 -0.135 -0.075 0.007 0.006 0.004 0.006 0.007 9 6.757 1.814 -0.019 1.735 1.742 1.735 -0.095 -0.083 -0.101 0.007 0.004 0.003 0.006 0.008 10 6.750 1.846 -0.027 1.662 1.906 1.623 -0.078 -0.139 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.747 1.863 -0.032 1.660 1.876 1.633 -0.071 -0.133 -0.078 0.006 0.006 0.005 0.007 0.007 12 6.772 1.817 -0.023 1.747 1.749 1.742 -0.107 -0.086 -0.095 0.008 0.007 0.004 0.004 0.006 25 6.796 1.858 -0.040 1.759 1.741 1.750 -0.102 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 26 6.793 1.859 -0.040 1.748 1.755 1.744 -0.099 -0.108 -0.099 0.006 0.007 0.006 0.008 0.006 27 6.796 1.858 -0.040 1.759 1.744 1.748 -0.102 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.797 1.859 -0.041 1.751 1.755 1.747 -0.100 -0.108 -0.100 0.006 0.008 0.006 0.008 0.007 29 6.832 1.859 -0.046 1.784 1.749 1.771 -0.111 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.800 1.858 -0.041 1.757 1.742 1.758 -0.099 -0.105 -0.103 0.006 0.007 0.006 0.008 0.007 31 6.792 1.859 -0.040 1.751 1.752 1.740 -0.099 -0.107 -0.097 0.006 0.008 0.006 0.007 0.006 32 6.823 1.859 -0.045 1.773 1.742 1.776 -0.107 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.792 1.859 -0.040 1.751 1.751 1.740 -0.099 -0.107 -0.097 0.006 0.008 0.006 0.007 0.006 34 6.826 1.861 -0.046 1.775 1.743 1.776 -0.108 -0.101 -0.109 0.007 0.008 0.006 0.008 0.007 35 6.801 1.860 -0.042 1.754 1.753 1.749 -0.101 -0.108 -0.099 0.007 0.008 0.005 0.008 0.006 36 6.792 1.859 -0.040 1.741 1.755 1.746 -0.098 -0.107 -0.098 0.006 0.008 0.006 0.007 0.006 49 6.814 1.855 -0.041 1.761 1.754 1.762 -0.102 -0.105 -0.103 0.007 0.008 0.006 0.007 0.006 50 6.819 1.855 -0.042 1.769 1.752 1.763 -0.104 -0.104 -0.104 0.007 0.008 0.006 0.008 0.006 51 6.830 1.854 -0.043 1.772 1.762 1.768 -0.106 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.816 1.855 -0.041 1.767 1.752 1.761 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.830 1.854 -0.043 1.771 1.760 1.769 -0.106 -0.104 -0.107 0.007 0.008 0.006 0.008 0.007 54 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 55 6.812 1.856 -0.041 1.757 1.757 1.759 -0.101 -0.108 -0.101 0.007 0.008 0.006 0.008 0.007 56 6.826 1.856 -0.043 1.767 1.760 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.812 1.855 -0.041 1.758 1.756 1.760 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.827 1.856 -0.043 1.768 1.761 1.768 -0.106 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.824 1.856 -0.043 1.767 1.761 1.765 -0.105 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 60 6.832 1.855 -0.043 1.769 1.763 1.772 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.160 0.361 0.222 1.970 1.979 1.970 1.980 1.962 0.009 0.007 0.009 0.006 0.009 0.232 0.231 0.213 14 11.136 0.311 0.259 1.954 1.973 1.964 1.973 1.950 0.010 0.009 0.011 0.010 0.011 0.231 0.237 0.234 15 11.157 0.361 0.220 1.970 1.979 1.970 1.981 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.231 0.215 16 11.136 0.306 0.261 1.955 1.973 1.964 1.972 1.950 0.010 0.009 0.011 0.010 0.011 0.231 0.237 0.236 17 11.148 0.300 0.295 1.979 1.967 1.969 1.982 1.968 0.006 0.007 0.009 0.006 0.004 0.223 0.231 0.201 18 11.144 0.331 0.237 1.956 1.981 1.969 1.977 1.969 0.008 0.006 0.010 0.008 0.009 0.205 0.233 0.244 19 11.143 0.327 0.247 1.949 1.975 1.965 1.976 1.960 0.010 0.009 0.011 0.008 0.011 0.233 0.234 0.229 20 11.152 0.293 0.302 1.971 1.977 1.969 1.970 1.976 0.004 0.007 0.009 0.007 0.006 0.210 0.231 0.220 21 11.143 0.327 0.247 1.949 1.975 1.965 1.976 1.959 0.010 0.009 0.011 0.008 0.011 0.233 0.234 0.229 22 11.155 0.295 0.304 1.972 1.977 1.967 1.970 1.976 0.004 0.007 0.009 0.007 0.006 0.208 0.230 0.222 23 11.132 0.320 0.249 1.955 1.973 1.961 1.974 1.954 0.011 0.009 0.011 0.009 0.011 0.230 0.234 0.231 24 11.163 0.329 0.250 1.965 1.974 1.969 1.977 1.950 0.009 0.008 0.010 0.007 0.009 0.234 0.236 0.236 37 11.201 0.390 0.209 1.976 1.979 1.974 1.979 1.973 0.006 0.005 0.007 0.005 0.006 0.231 0.225 0.235 38 11.180 0.361 0.223 1.974 1.979 1.972 1.979 1.974 0.006 0.005 0.008 0.005 0.006 0.233 0.225 0.232 39 11.163 0.333 0.236 1.975 1.979 1.973 1.979 1.974 0.006 0.005 0.006 0.005 0.006 0.228 0.227 0.231 40 11.192 0.376 0.216 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.231 41 11.166 0.335 0.235 1.975 1.979 1.973 1.979 1.975 0.006 0.005 0.006 0.005 0.006 0.228 0.227 0.231 42 11.193 0.376 0.216 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.236 0.225 0.231 43 11.194 0.384 0.211 1.974 1.979 1.974 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.230 0.223 0.235 44 11.189 0.346 0.235 1.976 1.978 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.235 0.231 0.234 45 11.183 0.349 0.232 1.975 1.979 1.973 1.978 1.976 0.006 0.005 0.007 0.006 0.006 0.228 0.229 0.236 46 11.166 0.328 0.240 1.975 1.978 1.973 1.979 1.975 0.005 0.005 0.007 0.005 0.005 0.232 0.228 0.229 47 11.193 0.383 0.212 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 48 11.183 0.336 0.241 1.975 1.979 1.972 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.232 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 0.227 0.233 62 11.173 0.326 0.241 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.232 0.232 63 11.170 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.230 0.233 64 11.162 0.318 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.230 0.228 0.232 65 11.171 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 0.230 0.233 66 11.159 0.317 0.244 1.976 1.980 1.974 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.226 0.231 67 11.167 0.334 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.227 0.229 68 11.178 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.231 0.231 69 11.176 0.345 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.229 70 11.173 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.228 0.231 71 11.176 0.344 0.230 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.229 72 11.173 0.342 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.229 0.231 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 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 0.229 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 2.044 0.504 0.035 0.202 0.233 0.209 0.115 0.073 0.112 0.139 0.103 0.071 0.107 0.142 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 22. Mean atomic displacement = 0.0049 * Maximum dynamic memory allocated = 1412 MB siesta: ============================== Begin CG move = 60 ============================== outcoor: Atomic coordinates (fractional): 0.46465562 0.42781581 0.38023111 1 1 O 0.48294652 0.91208753 0.37700199 1 2 O 0.98722958 0.16997735 0.37590979 1 3 O 0.98280286 0.67245543 0.37913567 1 4 O 0.64804200 0.16990469 0.37594963 1 5 O 0.65429419 0.67229506 0.37983222 1 6 O 0.81751465 0.42124541 0.37786664 1 7 O 0.81787971 0.92272204 0.37510538 1 8 O 0.16841138 0.42884851 0.37911695 1 9 O 0.15228753 0.91200876 0.37672221 1 10 O 0.31771796 0.15982781 0.37951595 1 11 O 0.31736969 0.64887991 0.38000087 1 12 O 0.65115574 0.33772386 0.36797780 2 13 Zn 0.65266486 0.83669683 0.36731778 2 14 Zn 0.98426689 0.33801779 0.36798995 2 15 Zn 0.98257893 0.83706304 0.36653750 2 16 Zn 0.31766420 0.30859543 0.36145764 2 17 Zn 0.31783929 0.82876661 0.36800902 2 18 Zn 0.48459862 0.07882776 0.36764334 2 19 Zn 0.50761566 0.59746541 0.36116752 2 20 Zn 0.15083485 0.07863962 0.36764970 2 21 Zn 0.12996370 0.60353643 0.35960085 2 22 Zn 0.81769207 0.08930502 0.36577288 2 23 Zn 0.81809268 0.58826323 0.36802796 2 24 Zn 0.64852327 0.33148197 0.32450624 1 25 O 0.65041634 0.82774813 0.32329181 1 26 O 0.98665794 0.33155459 0.32449324 1 27 O 0.98467474 0.82789891 0.32304278 1 28 O 0.31773603 0.32939484 0.32131775 1 29 O 0.31761272 0.82906778 0.32476923 1 30 O 0.48322541 0.08077944 0.32332843 1 31 O 0.48239761 0.58171421 0.32107732 1 32 O 0.15230107 0.08068091 0.32336224 1 33 O 0.15063456 0.58335441 0.31979535 1 34 O 0.81758694 0.08127214 0.32226866 1 35 O 0.81532667 0.58015998 0.32376069 1 36 O 0.81768495 0.41214514 0.31028083 2 37 Zn 0.81741316 0.91262873 0.30966242 2 38 Zn 0.14946047 0.41229174 0.30879856 2 39 Zn 0.15113344 0.91296443 0.30980718 2 40 Zn 0.48591885 0.41230034 0.30879448 2 41 Zn 0.48438333 0.91300738 0.30988637 2 42 Zn 0.64987566 0.16356527 0.30926582 2 43 Zn 0.65316459 0.66357368 0.30769232 2 44 Zn 0.31773047 0.16019356 0.30774838 2 45 Zn 0.31787264 0.67070457 0.30732834 2 46 Zn 0.98556211 0.16363570 0.30935027 2 47 Zn 0.97503102 0.66370968 0.30761959 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 0.31553179 0.50111145 0.39120482 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 -7.3681 D Electric field for dipole correction = 0.000000 -0.000000 0.002037 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.2032 -117981.1711 -117981.2474 0.0232 -5.0809 Dipole moment in unit cell = -0.0000 0.0000 -8.1627 D Electric field for dipole correction = 0.000000 -0.000000 0.002256 Ry/Bohr/e siesta: 2 -117981.3997 -117981.1789 -117981.2568 0.4024 -4.9305 Dipole moment in unit cell = -0.0000 0.0000 -7.4139 D Electric field for dipole correction = 0.000000 -0.000000 0.002049 Ry/Bohr/e siesta: 3 -117981.2038 -117981.1725 -117981.2471 0.0095 -5.0772 Dipole moment in unit cell = -0.0000 0.0000 -7.4057 D Electric field for dipole correction = 0.000000 -0.000000 0.002047 Ry/Bohr/e siesta: 4 -117981.2035 -117981.1726 -117981.2487 0.0066 -5.0780 Dipole moment in unit cell = -0.0000 0.0000 -7.3925 D Electric field for dipole correction = 0.000000 -0.000000 0.002043 Ry/Bohr/e siesta: 5 -117981.2033 -117981.1766 -117981.2529 0.0055 -5.0798 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: 6 -117981.2032 -117981.1808 -117981.2574 0.0043 -5.0803 Dipole moment in unit cell = -0.0000 0.0000 -7.4186 D Electric field for dipole correction = 0.000000 -0.000000 0.002051 Ry/Bohr/e siesta: 7 -117981.2030 -117981.1881 -117981.2647 0.0057 -5.0786 Dipole moment in unit cell = -0.0000 0.0000 -7.4138 D Electric field for dipole correction = 0.000000 -0.000000 0.002049 Ry/Bohr/e siesta: 8 -117981.2028 -117981.1938 -117981.2702 0.0024 -5.0797 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: 9 -117981.2027 -117981.1942 -117981.2708 0.0024 -5.0797 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: 10 -117981.2027 -117981.1979 -117981.2746 0.0011 -5.0798 Dipole moment in unit cell = -0.0000 0.0000 -7.4088 D Electric field for dipole correction = 0.000000 -0.000000 0.002048 Ry/Bohr/e siesta: 11 -117981.2027 -117981.1995 -117981.2762 0.0011 -5.0800 Dipole moment in unit cell = -0.0000 0.0000 -7.4102 D Electric field for dipole correction = 0.000000 -0.000000 0.002048 Ry/Bohr/e siesta: 12 -117981.2027 -117981.2003 -117981.2770 0.0011 -5.0798 Dipole moment in unit cell = -0.0000 0.0000 -7.4067 D Electric field for dipole correction = 0.000000 -0.000000 0.002047 Ry/Bohr/e siesta: 13 -117981.2027 -117981.2019 -117981.2785 0.0004 -5.0801 Dipole moment in unit cell = -0.0000 0.0000 -7.4060 D Electric field for dipole correction = 0.000000 -0.000000 0.002047 Ry/Bohr/e siesta: E_KS(eV) = -117981.2020 siesta: Atomic forces (eV/Ang): 1 0.012324 -0.010066 -0.016672 2 0.006485 0.019934 0.046177 3 0.012999 0.009526 -0.002419 4 -0.007398 0.006657 -0.003713 5 0.007709 0.008375 -0.000643 6 -0.047635 -0.029762 0.004450 7 -0.018474 -0.001716 0.001725 8 0.002004 0.021588 0.036876 9 0.060201 0.028932 -0.007081 10 -0.025144 -0.028474 0.035595 11 -0.012500 -0.039954 0.023647 12 0.009955 0.024531 0.011215 13 0.007960 0.011931 0.017639 14 0.007604 0.006941 0.032427 15 -0.003153 -0.005839 0.002466 16 0.004182 -0.001245 0.050268 17 -0.012049 0.021937 0.022117 18 0.016147 0.006641 -0.001863 19 -0.010280 -0.030429 -0.005487 20 -0.003498 0.024634 0.013201 21 -0.004566 0.060514 -0.012164 22 -0.026494 -0.003576 -0.002436 23 -0.004881 0.015278 0.002848 24 -0.023017 -0.029289 0.006221 25 -0.008022 0.010619 0.010074 26 0.005701 0.008761 0.048194 27 0.004361 0.029508 0.002418 28 -0.003229 0.007234 0.023651 29 -0.008676 -0.009723 0.025031 30 0.002864 -0.078857 -0.025310 31 0.003472 0.008215 -0.008041 32 0.017855 -0.003273 0.020724 33 -0.010783 0.007910 -0.019359 34 -0.020214 -0.004677 0.030407 35 0.008400 0.009050 0.009733 36 -0.012490 -0.005200 0.022585 37 -0.010107 -0.020365 -0.009957 38 -0.016338 0.004520 0.007187 39 -0.010969 0.018564 0.001002 40 0.004568 -0.003555 0.000359 41 0.005220 0.007658 -0.001895 42 0.000768 -0.008463 0.005094 43 0.007085 0.018976 0.004100 44 -0.004416 0.022729 0.013359 45 -0.006690 0.005513 0.002277 46 0.003704 -0.030309 0.022677 47 -0.007122 0.009992 -0.001193 48 -0.003968 0.000335 0.009211 49 -0.003618 0.010708 0.573628 50 -0.006473 -0.074673 0.281214 51 0.006931 -0.006095 0.037591 52 0.061239 -0.047775 0.405385 53 0.002875 0.020681 0.068516 54 -0.055644 -0.060762 0.425590 55 -0.050541 0.050183 0.564530 56 0.011170 -0.012079 0.199197 57 0.043429 0.041143 0.499100 58 -0.065683 -0.007532 0.044139 59 0.000854 0.004636 0.187189 60 0.033530 0.057448 0.005114 61 -0.010775 0.039513 0.128184 62 -0.007085 -0.065177 -0.044122 63 0.077402 0.016504 0.044311 64 0.008288 -0.018134 -0.012946 65 -0.058032 0.013325 0.048687 66 -0.010007 -0.022124 0.057013 67 -0.015377 -0.030380 -0.094341 68 -0.001378 0.060372 -0.156690 69 -0.034265 -0.077755 -0.074338 70 -0.015840 0.051145 -0.072414 71 0.052269 -0.080796 -0.086497 72 0.022711 0.066224 -0.080911 73 0.000983 -0.001634 -0.053778 74 -0.003542 0.016214 -0.014411 75 -0.007074 0.001074 -0.033381 76 -0.000223 0.014419 0.004414 77 0.010537 0.000765 -0.038117 78 0.006586 0.015504 -0.005148 79 0.002573 0.005357 0.021604 80 0.000451 -0.011967 0.016291 81 0.004538 0.012811 -0.008972 82 0.005932 -0.012419 0.015610 83 -0.004323 0.013232 0.000287 84 -0.004391 -0.016428 0.024847 85 -0.005136 0.035302 0.100950 86 -0.002677 0.038282 0.077623 87 -0.002484 0.035796 0.091713 88 -0.004029 0.040860 0.078167 89 0.005578 0.032718 0.107786 90 0.003837 0.037153 0.081683 91 -0.007718 -0.026088 -0.100692 92 -0.001524 -0.011319 -0.109368 93 0.001522 -0.028212 -0.101109 94 0.001835 -0.007652 -0.105815 95 0.005230 -0.028419 -0.110899 96 -0.000888 -0.006218 -0.106416 97 0.000316 0.023360 0.155289 98 0.001154 0.020156 0.160028 99 0.001245 0.022663 0.152381 100 0.001034 0.021040 0.159345 101 -0.001040 0.021665 0.152528 102 -0.000731 0.020653 0.160004 103 0.001977 -0.015075 0.013900 104 0.001937 -0.021259 0.015505 105 -0.002625 -0.014776 0.015078 106 -0.001215 -0.019379 0.014182 107 0.001065 -0.013693 0.016199 108 0.000430 -0.018624 0.017399 109 0.001287 -0.169899 -0.168419 110 0.000690 -0.169613 -0.172188 111 -0.001497 -0.169008 -0.168630 112 -0.000760 -0.168974 -0.171692 113 -0.000864 -0.167945 -0.168470 114 -0.000870 -0.170607 -0.171625 115 -0.001641 0.067762 -0.202104 116 -0.001709 0.071542 -0.203635 117 0.000899 0.067499 -0.201107 118 -0.000018 0.069706 -0.204729 119 0.000427 0.065530 -0.204499 120 -0.000128 0.070892 -0.203385 121 -0.000532 0.067542 -0.342094 122 -0.000373 0.066257 -0.338842 123 -0.000019 0.068500 -0.336999 124 0.000244 0.067216 -0.335707 125 0.000419 0.066946 -0.350030 126 0.000327 0.064905 -0.350178 127 -0.000078 -0.029902 -0.205410 128 -0.000014 -0.030593 -0.207656 129 0.000029 -0.030760 -0.210360 130 -0.000039 -0.031071 -0.209830 131 0.000059 -0.028769 -0.197105 132 -0.000016 -0.028987 -0.196044 133 -0.076485 -0.034188 -0.008413 ---------------------------------------- Tot -0.196082 -0.219329 -1.270592 ---------------------------------------- Max 0.573628 Res 0.094056 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.078857 constrained Stress-tensor-Voigt (kbar): -19.50 -19.13 -9.68 -0.08 -0.44 0.09 (Free)E + p*V (eV/cell) -117928.0005 Target enthalpy (eV/cell) -117981.2786 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 1.816 -0.020 1.733 1.746 1.733 -0.095 -0.084 -0.101 0.007 0.005 0.004 0.006 0.008 2 6.752 1.846 -0.027 1.662 1.909 1.623 -0.078 -0.139 -0.073 0.007 0.006 0.004 0.006 0.006 3 6.738 1.847 -0.026 1.643 1.895 1.640 -0.075 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 4 6.750 1.865 -0.033 1.638 1.862 1.668 -0.077 -0.131 -0.074 0.006 0.007 0.006 0.007 0.006 5 6.739 1.847 -0.026 1.643 1.896 1.641 -0.074 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 6 6.749 1.864 -0.033 1.633 1.866 1.670 -0.076 -0.132 -0.074 0.006 0.007 0.006 0.007 0.006 7 6.753 1.847 -0.027 1.627 1.912 1.658 -0.076 -0.141 -0.075 0.007 0.006 0.004 0.006 0.006 8 6.740 1.846 -0.025 1.631 1.896 1.650 -0.076 -0.136 -0.075 0.007 0.006 0.004 0.006 0.007 9 6.756 1.814 -0.019 1.734 1.743 1.734 -0.094 -0.083 -0.101 0.007 0.004 0.003 0.006 0.008 10 6.751 1.846 -0.027 1.662 1.906 1.624 -0.078 -0.139 -0.074 0.007 0.006 0.004 0.006 0.006 11 6.746 1.864 -0.032 1.660 1.874 1.633 -0.071 -0.133 -0.078 0.006 0.006 0.005 0.007 0.007 12 6.773 1.817 -0.023 1.748 1.749 1.741 -0.108 -0.086 -0.095 0.009 0.007 0.004 0.004 0.006 25 6.796 1.858 -0.040 1.759 1.741 1.749 -0.102 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 26 6.791 1.859 -0.040 1.746 1.754 1.743 -0.099 -0.107 -0.098 0.006 0.007 0.006 0.008 0.006 27 6.797 1.858 -0.040 1.759 1.744 1.748 -0.102 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.796 1.859 -0.040 1.751 1.755 1.746 -0.100 -0.108 -0.100 0.006 0.008 0.006 0.008 0.007 29 6.833 1.859 -0.046 1.784 1.749 1.771 -0.111 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.798 1.858 -0.040 1.757 1.740 1.757 -0.100 -0.105 -0.102 0.006 0.007 0.006 0.008 0.007 31 6.792 1.859 -0.040 1.752 1.752 1.739 -0.099 -0.107 -0.097 0.006 0.008 0.006 0.007 0.006 32 6.824 1.859 -0.045 1.773 1.742 1.777 -0.107 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.791 1.859 -0.040 1.752 1.751 1.739 -0.099 -0.107 -0.097 0.006 0.008 0.006 0.007 0.006 34 6.825 1.861 -0.046 1.775 1.743 1.775 -0.108 -0.101 -0.109 0.007 0.008 0.006 0.008 0.007 35 6.801 1.860 -0.042 1.755 1.752 1.749 -0.101 -0.108 -0.099 0.007 0.008 0.005 0.008 0.006 36 6.793 1.859 -0.040 1.741 1.756 1.746 -0.098 -0.107 -0.098 0.006 0.008 0.006 0.007 0.006 49 6.814 1.855 -0.041 1.761 1.754 1.762 -0.102 -0.105 -0.103 0.007 0.008 0.006 0.007 0.006 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 6.830 1.854 -0.042 1.772 1.762 1.768 -0.106 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.817 1.855 -0.041 1.767 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.830 1.854 -0.042 1.771 1.761 1.769 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 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 55 6.812 1.856 -0.041 1.757 1.757 1.759 -0.101 -0.108 -0.101 0.007 0.008 0.006 0.008 0.007 56 6.825 1.856 -0.043 1.767 1.760 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.812 1.856 -0.041 1.758 1.756 1.760 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.827 1.856 -0.043 1.767 1.761 1.768 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.825 1.856 -0.043 1.767 1.761 1.765 -0.105 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 60 6.831 1.855 -0.043 1.769 1.763 1.772 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.161 0.362 0.221 1.970 1.979 1.970 1.980 1.962 0.009 0.007 0.009 0.006 0.009 0.232 0.231 0.214 14 11.136 0.312 0.258 1.954 1.974 1.964 1.973 1.949 0.010 0.009 0.011 0.010 0.011 0.231 0.237 0.234 15 11.156 0.359 0.220 1.969 1.979 1.969 1.980 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.231 0.215 16 11.136 0.307 0.261 1.955 1.973 1.964 1.972 1.950 0.010 0.009 0.011 0.010 0.011 0.231 0.237 0.235 17 11.148 0.300 0.295 1.979 1.967 1.969 1.982 1.968 0.006 0.007 0.009 0.006 0.004 0.223 0.231 0.201 18 11.143 0.331 0.237 1.956 1.981 1.969 1.977 1.969 0.008 0.006 0.010 0.008 0.009 0.205 0.234 0.244 19 11.144 0.327 0.247 1.949 1.975 1.965 1.976 1.960 0.010 0.009 0.011 0.008 0.011 0.233 0.234 0.229 20 11.153 0.295 0.301 1.971 1.977 1.969 1.970 1.976 0.004 0.007 0.009 0.007 0.006 0.210 0.231 0.220 21 11.143 0.327 0.247 1.949 1.975 1.965 1.976 1.959 0.010 0.009 0.011 0.008 0.011 0.234 0.234 0.229 22 11.155 0.294 0.304 1.972 1.977 1.968 1.970 1.976 0.004 0.007 0.009 0.007 0.006 0.208 0.230 0.222 23 11.132 0.319 0.249 1.955 1.973 1.961 1.974 1.954 0.011 0.009 0.011 0.009 0.011 0.230 0.234 0.231 24 11.162 0.328 0.250 1.965 1.974 1.969 1.977 1.950 0.009 0.008 0.010 0.007 0.009 0.234 0.236 0.236 37 11.201 0.390 0.208 1.976 1.979 1.974 1.979 1.973 0.006 0.005 0.007 0.006 0.006 0.231 0.225 0.235 38 11.182 0.362 0.222 1.974 1.979 1.972 1.979 1.974 0.006 0.005 0.008 0.005 0.006 0.233 0.224 0.232 39 11.164 0.334 0.235 1.975 1.979 1.973 1.979 1.974 0.006 0.005 0.006 0.005 0.006 0.228 0.227 0.231 40 11.192 0.375 0.216 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.231 41 11.165 0.334 0.235 1.975 1.979 1.973 1.979 1.974 0.006 0.005 0.006 0.005 0.006 0.228 0.228 0.231 42 11.193 0.377 0.216 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.236 0.225 0.231 43 11.195 0.385 0.211 1.974 1.979 1.974 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.230 0.223 0.235 44 11.189 0.346 0.235 1.976 1.978 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.235 0.231 0.234 45 11.183 0.348 0.233 1.975 1.979 1.973 1.978 1.976 0.006 0.005 0.007 0.006 0.006 0.228 0.229 0.237 46 11.167 0.330 0.239 1.975 1.978 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.232 0.228 0.229 47 11.194 0.383 0.212 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 48 11.183 0.338 0.240 1.975 1.979 1.972 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.232 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 0.227 0.233 62 11.173 0.326 0.241 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.232 0.232 63 11.170 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.230 0.233 64 11.162 0.318 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.228 0.232 65 11.171 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 0.230 0.233 66 11.159 0.317 0.243 1.976 1.980 1.974 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.226 0.231 67 11.167 0.334 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.227 0.229 68 11.178 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.231 0.231 69 11.176 0.345 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.229 70 11.173 0.342 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.229 0.231 71 11.176 0.344 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.229 72 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 0.230 0.229 0.231 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 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 0.229 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 2.044 0.504 0.035 0.202 0.233 0.209 0.115 0.073 0.112 0.139 0.103 0.071 0.106 0.141 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1413 MB siesta: ============================== Begin CG move = 61 ============================== outcoor: Atomic coordinates (fractional): 0.46411687 0.42801655 0.38026194 1 1 O 0.48286760 0.91230209 0.37718004 1 2 O 0.98742890 0.16995987 0.37591663 1 3 O 0.98235412 0.67211079 0.37915263 1 4 O 0.64788363 0.16997494 0.37590352 1 5 O 0.65472535 0.67200989 0.37987684 1 6 O 0.81753463 0.42074444 0.37772829 1 7 O 0.81831792 0.92290565 0.37519983 1 8 O 0.16827697 0.42854643 0.37895568 1 9 O 0.15244951 0.91234928 0.37680647 1 10 O 0.31762685 0.15992046 0.37975388 1 11 O 0.31712987 0.64909307 0.38003870 1 12 O 0.65058174 0.33777815 0.36795464 2 13 Zn 0.65295099 0.83686523 0.36786633 2 14 Zn 0.98451882 0.33801371 0.36795785 2 15 Zn 0.98266256 0.83697630 0.36670986 2 16 Zn 0.31790072 0.30800798 0.36148131 2 17 Zn 0.31768012 0.82906499 0.36809003 2 18 Zn 0.48448462 0.07911938 0.36767687 2 19 Zn 0.50753406 0.59770648 0.36111122 2 20 Zn 0.15094334 0.07836391 0.36766897 2 21 Zn 0.13000405 0.60319602 0.35966045 2 22 Zn 0.81783173 0.08930571 0.36577500 2 23 Zn 0.81817205 0.58809934 0.36808678 2 24 Zn 0.64824710 0.33170759 0.32441849 1 25 O 0.65040013 0.82773320 0.32351605 1 26 O 0.98688276 0.33140529 0.32451190 1 27 O 0.98463672 0.82806976 0.32312402 1 28 O 0.31782662 0.32938413 0.32133910 1 29 O 0.31756642 0.83040549 0.32489225 1 30 O 0.48311896 0.08093243 0.32329875 1 31 O 0.48200815 0.58196427 0.32101976 1 32 O 0.15249266 0.08088684 0.32333430 1 33 O 0.15095085 0.58387309 0.31982583 1 34 O 0.81757019 0.08136740 0.32238568 1 35 O 0.81504087 0.58010050 0.32377502 1 36 O 0.81774540 0.41220218 0.31031084 2 37 Zn 0.81743893 0.91264925 0.30973224 2 38 Zn 0.14976599 0.41237635 0.30888132 2 39 Zn 0.15079852 0.91308398 0.30974749 2 40 Zn 0.48548834 0.41235135 0.30886333 2 41 Zn 0.48483525 0.91309090 0.30985411 2 42 Zn 0.64989487 0.16346472 0.30927153 2 43 Zn 0.65316340 0.66373275 0.30772947 2 44 Zn 0.31781286 0.16022781 0.30771130 2 45 Zn 0.31783147 0.67102007 0.30735620 2 46 Zn 0.98558536 0.16373017 0.30936615 2 47 Zn 0.97486535 0.66380397 0.30770733 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 0.31559289 0.50147077 0.39113518 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 -7.3089 D Electric field for dipole correction = 0.000000 -0.000000 0.002020 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.1967 -117981.1448 -117981.2214 0.0399 -5.0809 Dipole moment in unit cell = -0.0000 0.0000 -9.0936 D Electric field for dipole correction = 0.000000 -0.000000 0.002513 Ry/Bohr/e siesta: 2 -117981.7617 -117981.1279 -117981.2074 0.8168 -4.7088 Dipole moment in unit cell = -0.0000 0.0000 -7.3977 D Electric field for dipole correction = 0.000000 -0.000000 0.002045 Ry/Bohr/e siesta: 3 -117981.1969 -117981.1463 -117981.2161 0.0116 -5.0737 Dipole moment in unit cell = -0.0000 0.0000 -7.3922 D Electric field for dipole correction = 0.000000 -0.000000 0.002043 Ry/Bohr/e siesta: 4 -117981.1968 -117981.1469 -117981.2232 0.0115 -5.0743 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: 5 -117981.1960 -117981.1525 -117981.2290 0.0103 -5.0781 Dipole moment in unit cell = -0.0000 0.0000 -7.3978 D Electric field for dipole correction = 0.000000 -0.000000 0.002045 Ry/Bohr/e siesta: 6 -117981.1958 -117981.1639 -117981.2410 0.0074 -5.0757 Dipole moment in unit cell = -0.0000 0.0000 -7.4037 D Electric field for dipole correction = 0.000000 -0.000000 0.002046 Ry/Bohr/e siesta: 7 -117981.1958 -117981.1679 -117981.2445 0.0075 -5.0756 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 -117981.1954 -117981.1802 -117981.2568 0.0038 -5.0773 Dipole moment in unit cell = -0.0000 0.0000 -7.4012 D Electric field for dipole correction = 0.000000 -0.000000 0.002046 Ry/Bohr/e siesta: 9 -117981.1951 -117981.1842 -117981.2612 0.0083 -5.0773 Dipole moment in unit cell = -0.0000 0.0000 -7.4002 D Electric field for dipole correction = 0.000000 -0.000000 0.002045 Ry/Bohr/e siesta: 10 -117981.1953 -117981.1879 -117981.2652 0.0022 -5.0776 Dipole moment in unit cell = -0.0000 0.0000 -7.3903 D Electric field for dipole correction = 0.000000 -0.000000 0.002043 Ry/Bohr/e siesta: 11 -117981.1951 -117981.1899 -117981.2669 0.0030 -5.0784 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: 12 -117981.1951 -117981.1911 -117981.2683 0.0017 -5.0780 Dipole moment in unit cell = -0.0000 0.0000 -7.3887 D Electric field for dipole correction = 0.000000 -0.000000 0.002042 Ry/Bohr/e siesta: 13 -117981.1952 -117981.1937 -117981.2709 0.0006 -5.0781 Dipole moment in unit cell = -0.0000 0.0000 -7.3884 D Electric field for dipole correction = 0.000000 -0.000000 0.002042 Ry/Bohr/e siesta: 14 -117981.1952 -117981.1938 -117981.2709 0.0006 -5.0781 Dipole moment in unit cell = -0.0000 0.0000 -7.3887 D Electric field for dipole correction = 0.000000 -0.000000 0.002042 Ry/Bohr/e siesta: 15 -117981.1953 -117981.1945 -117981.2716 0.0009 -5.0779 Dipole moment in unit cell = -0.0000 0.0000 -7.3893 D Electric field for dipole correction = 0.000000 -0.000000 0.002042 Ry/Bohr/e siesta: 16 -117981.1952 -117981.1947 -117981.2718 0.0005 -5.0777 Dipole moment in unit cell = -0.0000 0.0000 -7.3897 D Electric field for dipole correction = 0.000000 -0.000000 0.002043 Ry/Bohr/e siesta: 17 -117981.1952 -117981.1948 -117981.2719 0.0002 -5.0776 Dipole moment in unit cell = -0.0000 0.0000 -7.3897 D Electric field for dipole correction = 0.000000 -0.000000 0.002043 Ry/Bohr/e siesta: E_KS(eV) = -117981.1952 siesta: Atomic forces (eV/Ang): 1 0.123829 -0.048209 -0.056093 2 0.006111 0.026117 0.061753 3 0.012426 0.007526 -0.005706 4 0.082892 0.039579 -0.002699 5 0.042536 0.008948 0.007983 6 -0.137732 -0.045915 0.007288 7 -0.049389 0.038118 0.012124 8 -0.016151 0.027202 0.071883 9 0.158331 0.106575 0.024319 10 -0.079966 -0.103954 0.062583 11 -0.016894 -0.079168 0.014102 12 0.027672 0.067444 -0.004351 13 0.070412 0.009896 0.006868 14 -0.038746 -0.008600 -0.171121 15 -0.013810 -0.031904 0.012259 16 0.037506 -0.004940 0.093660 17 -0.047688 0.078227 0.016500 18 0.068236 -0.020409 -0.033825 19 -0.031503 -0.116243 -0.018696 20 0.038025 0.022306 0.036003 21 -0.000472 0.180178 -0.030249 22 -0.083908 0.008463 -0.033784 23 -0.031747 0.041417 0.018520 24 -0.047932 -0.068388 -0.033929 25 0.010357 -0.009690 0.039415 26 0.012905 0.014606 0.036057 27 -0.006737 0.062877 -0.019524 28 0.003616 -0.007359 0.031871 29 -0.028901 -0.030734 0.054417 30 0.010883 -0.242498 -0.084925 31 0.020087 0.004672 0.015872 32 0.055964 -0.010375 0.054315 33 -0.034374 -0.000815 -0.002655 34 -0.065669 -0.042713 0.027161 35 0.017893 0.006788 -0.037000 36 0.010894 -0.001001 0.024806 37 -0.010185 -0.040265 -0.015442 38 -0.049093 -0.004217 0.001441 39 -0.047094 0.046056 -0.026239 40 0.042256 -0.009085 0.030104 41 0.055603 0.030616 -0.051986 42 -0.030905 -0.029373 0.042122 43 0.011264 0.048489 0.007863 44 -0.012249 0.040669 0.006371 45 -0.016736 0.003954 -0.001595 46 0.006522 0.046926 0.026570 47 -0.015168 -0.018040 -0.009822 48 0.014602 0.004396 -0.026665 49 0.000311 0.008640 0.577783 50 -0.008463 -0.072347 0.309810 51 0.008207 -0.006393 0.071901 52 0.059324 -0.046803 0.390697 53 -0.001886 0.020634 0.084413 54 -0.051971 -0.061485 0.420788 55 -0.048223 0.043732 0.565826 56 0.009987 -0.005967 0.213293 57 0.041515 0.037184 0.504033 58 -0.066983 -0.005681 0.076309 59 0.000714 0.004377 0.172834 60 0.033280 0.069164 0.019661 61 -0.011036 0.040135 0.127020 62 -0.004688 -0.065682 -0.038369 63 0.079192 0.020378 0.043140 64 0.009473 -0.023577 -0.006472 65 -0.059393 0.017178 0.047902 66 -0.013478 -0.023320 0.062966 67 -0.012947 -0.023992 -0.093394 68 -0.001171 0.055959 -0.158419 69 -0.034032 -0.073126 -0.069401 70 -0.020043 0.044153 -0.072567 71 0.049405 -0.075632 -0.076722 72 0.027045 0.062084 -0.083723 73 0.001110 -0.001794 -0.054734 74 -0.003907 0.016325 -0.016816 75 -0.007736 0.000421 -0.032599 76 -0.000482 0.015427 0.002316 77 0.011069 0.000208 -0.037189 78 0.007152 0.015917 -0.007195 79 0.002198 0.003960 0.019316 80 0.000559 -0.010584 0.017448 81 0.004855 0.011907 -0.010659 82 0.006502 -0.011221 0.014938 83 -0.004231 0.012275 -0.001852 84 -0.004956 -0.015555 0.024482 85 -0.005691 0.036146 0.101252 86 -0.002863 0.037458 0.079231 87 -0.002465 0.037156 0.091445 88 -0.004006 0.039573 0.078803 89 0.006114 0.033715 0.108245 90 0.003992 0.036216 0.082647 91 -0.007607 -0.026042 -0.099608 92 -0.002103 -0.011540 -0.109916 93 0.001373 -0.028094 -0.099987 94 0.001937 -0.007550 -0.105481 95 0.005260 -0.028436 -0.109454 96 -0.000420 -0.006348 -0.106938 97 0.000324 0.023072 0.155323 98 0.001154 0.020431 0.159831 99 0.001361 0.022473 0.152307 100 0.001089 0.021201 0.158974 101 -0.001172 0.021461 0.152433 102 -0.000773 0.020831 0.159653 103 0.001975 -0.015051 0.013439 104 0.001948 -0.021197 0.015439 105 -0.002650 -0.014753 0.014646 106 -0.001306 -0.019314 0.014368 107 0.001080 -0.013653 0.015736 108 0.000566 -0.018555 0.017591 109 0.001331 -0.169754 -0.168468 110 0.000742 -0.169781 -0.171957 111 -0.001548 -0.168872 -0.168680 112 -0.000819 -0.169161 -0.171449 113 -0.000856 -0.167886 -0.168358 114 -0.000867 -0.170756 -0.171351 115 -0.001651 0.067984 -0.201985 116 -0.001790 0.071331 -0.203529 117 0.000918 0.067722 -0.200974 118 0.000062 0.069487 -0.204639 119 0.000417 0.065780 -0.204388 120 -0.000130 0.070668 -0.203408 121 -0.000549 0.067467 -0.342094 122 -0.000394 0.066337 -0.338887 123 -0.000015 0.068421 -0.336995 124 0.000235 0.067270 -0.335791 125 0.000435 0.066883 -0.350025 126 0.000342 0.064995 -0.350233 127 -0.000080 -0.029905 -0.205364 128 -0.000014 -0.030578 -0.207615 129 0.000028 -0.030767 -0.210316 130 -0.000038 -0.031063 -0.209794 131 0.000063 -0.028772 -0.197061 132 -0.000017 -0.028973 -0.196004 133 -0.223279 -0.136190 0.006866 ---------------------------------------- Tot -0.206312 -0.403865 -1.387825 ---------------------------------------- Max 0.577783 Res 0.099563 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.242498 constrained Stress-tensor-Voigt (kbar): -19.55 -19.07 -9.53 -0.02 -0.35 0.10 (Free)E + p*V (eV/cell) -117928.1763 Target enthalpy (eV/cell) -117981.2723 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 1.816 -0.020 1.733 1.746 1.737 -0.096 -0.084 -0.102 0.007 0.005 0.004 0.006 0.008 2 6.751 1.846 -0.027 1.661 1.909 1.624 -0.078 -0.139 -0.073 0.007 0.006 0.004 0.006 0.006 3 6.737 1.847 -0.026 1.643 1.894 1.640 -0.075 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 4 6.751 1.864 -0.033 1.640 1.864 1.668 -0.078 -0.132 -0.074 0.006 0.007 0.006 0.007 0.006 5 6.740 1.846 -0.026 1.643 1.896 1.641 -0.074 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 6 6.750 1.863 -0.033 1.634 1.868 1.670 -0.076 -0.132 -0.074 0.006 0.007 0.006 0.006 0.006 7 6.753 1.846 -0.027 1.628 1.912 1.657 -0.076 -0.141 -0.075 0.007 0.006 0.004 0.006 0.006 8 6.742 1.846 -0.026 1.631 1.899 1.650 -0.076 -0.136 -0.075 0.007 0.006 0.004 0.006 0.007 9 6.755 1.814 -0.019 1.733 1.744 1.733 -0.094 -0.083 -0.100 0.006 0.004 0.003 0.006 0.008 10 6.752 1.845 -0.027 1.662 1.907 1.626 -0.078 -0.139 -0.074 0.007 0.006 0.004 0.006 0.006 11 6.745 1.865 -0.033 1.660 1.870 1.633 -0.071 -0.132 -0.078 0.006 0.006 0.005 0.007 0.007 12 6.774 1.818 -0.024 1.749 1.749 1.741 -0.108 -0.086 -0.095 0.009 0.007 0.004 0.004 0.006 25 6.795 1.858 -0.040 1.759 1.742 1.748 -0.102 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 26 6.787 1.859 -0.039 1.744 1.752 1.741 -0.098 -0.107 -0.098 0.006 0.007 0.006 0.007 0.006 27 6.797 1.858 -0.040 1.758 1.744 1.749 -0.102 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.796 1.859 -0.040 1.750 1.755 1.746 -0.100 -0.108 -0.099 0.006 0.008 0.006 0.008 0.007 29 6.834 1.859 -0.047 1.785 1.750 1.771 -0.111 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.796 1.858 -0.040 1.758 1.737 1.755 -0.100 -0.104 -0.102 0.006 0.007 0.006 0.008 0.006 31 6.792 1.859 -0.040 1.752 1.751 1.738 -0.099 -0.107 -0.096 0.006 0.008 0.006 0.007 0.006 32 6.824 1.859 -0.045 1.773 1.741 1.777 -0.107 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.791 1.859 -0.040 1.753 1.750 1.738 -0.099 -0.107 -0.096 0.006 0.008 0.006 0.007 0.006 34 6.825 1.861 -0.046 1.774 1.743 1.775 -0.108 -0.101 -0.109 0.007 0.008 0.006 0.008 0.007 35 6.801 1.860 -0.042 1.755 1.751 1.750 -0.101 -0.108 -0.099 0.007 0.008 0.005 0.008 0.006 36 6.793 1.859 -0.040 1.741 1.757 1.746 -0.098 -0.107 -0.098 0.006 0.008 0.006 0.007 0.006 49 6.813 1.855 -0.041 1.761 1.753 1.762 -0.102 -0.105 -0.103 0.007 0.007 0.006 0.007 0.006 50 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 51 6.829 1.854 -0.042 1.771 1.761 1.767 -0.106 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.817 1.855 -0.041 1.767 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.829 1.854 -0.042 1.771 1.761 1.768 -0.106 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 54 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 55 6.812 1.856 -0.041 1.757 1.758 1.759 -0.101 -0.108 -0.101 0.007 0.008 0.006 0.008 0.007 56 6.825 1.856 -0.043 1.766 1.760 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.812 1.856 -0.041 1.758 1.756 1.759 -0.102 -0.108 -0.101 0.007 0.008 0.006 0.008 0.007 58 6.826 1.856 -0.043 1.767 1.761 1.768 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.825 1.856 -0.043 1.767 1.761 1.765 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.831 1.855 -0.043 1.768 1.763 1.772 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.161 0.363 0.221 1.970 1.979 1.970 1.980 1.961 0.009 0.007 0.009 0.006 0.009 0.232 0.231 0.214 14 11.136 0.315 0.257 1.953 1.975 1.964 1.974 1.948 0.011 0.009 0.011 0.010 0.011 0.230 0.236 0.233 15 11.155 0.357 0.221 1.969 1.979 1.969 1.980 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.231 0.215 16 11.136 0.308 0.260 1.955 1.974 1.964 1.972 1.950 0.010 0.009 0.011 0.010 0.011 0.231 0.237 0.235 17 11.149 0.300 0.296 1.979 1.967 1.969 1.982 1.968 0.006 0.007 0.009 0.006 0.004 0.223 0.231 0.201 18 11.143 0.330 0.237 1.957 1.981 1.968 1.976 1.969 0.008 0.006 0.010 0.008 0.009 0.205 0.234 0.244 19 11.145 0.328 0.247 1.950 1.975 1.965 1.976 1.960 0.010 0.009 0.011 0.008 0.010 0.234 0.234 0.229 20 11.153 0.297 0.300 1.971 1.978 1.969 1.970 1.976 0.004 0.007 0.009 0.007 0.006 0.209 0.231 0.219 21 11.143 0.327 0.248 1.949 1.975 1.965 1.976 1.959 0.010 0.009 0.011 0.008 0.011 0.234 0.234 0.229 22 11.155 0.294 0.304 1.972 1.977 1.968 1.970 1.976 0.004 0.007 0.009 0.007 0.006 0.209 0.231 0.222 23 11.131 0.318 0.249 1.955 1.973 1.961 1.974 1.954 0.011 0.009 0.011 0.009 0.011 0.230 0.234 0.231 24 11.161 0.327 0.251 1.964 1.975 1.969 1.977 1.950 0.009 0.008 0.010 0.007 0.009 0.234 0.236 0.236 37 11.201 0.391 0.208 1.976 1.979 1.974 1.979 1.973 0.006 0.005 0.007 0.006 0.006 0.231 0.225 0.234 38 11.184 0.365 0.221 1.974 1.979 1.972 1.979 1.974 0.006 0.005 0.008 0.005 0.006 0.233 0.224 0.232 39 11.165 0.336 0.234 1.975 1.979 1.973 1.979 1.974 0.006 0.005 0.006 0.005 0.006 0.228 0.227 0.231 40 11.191 0.375 0.216 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.235 0.225 0.231 41 11.165 0.333 0.236 1.975 1.979 1.973 1.979 1.974 0.006 0.005 0.006 0.005 0.006 0.228 0.228 0.231 42 11.194 0.378 0.215 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.236 0.225 0.232 43 11.195 0.385 0.211 1.974 1.979 1.974 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.230 0.223 0.235 44 11.190 0.347 0.235 1.976 1.978 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.235 0.231 0.233 45 11.182 0.346 0.234 1.974 1.979 1.973 1.978 1.976 0.006 0.005 0.007 0.006 0.006 0.228 0.229 0.237 46 11.168 0.333 0.238 1.975 1.978 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.232 0.228 0.229 47 11.194 0.383 0.212 1.975 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.230 0.223 0.235 48 11.185 0.340 0.239 1.975 1.979 1.972 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.232 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 11.173 0.326 0.241 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.232 0.232 63 11.170 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.230 0.233 64 11.162 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.228 0.232 65 11.171 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 0.230 0.233 66 11.159 0.318 0.243 1.976 1.980 1.974 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.226 0.231 67 11.167 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.227 0.229 68 11.178 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.231 0.231 69 11.176 0.345 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.230 70 11.173 0.342 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.229 0.231 71 11.176 0.345 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.229 72 11.173 0.343 0.230 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.229 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 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 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 0.503 0.035 0.201 0.233 0.209 0.115 0.073 0.113 0.139 0.104 0.070 0.106 0.141 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1414 MB siesta: ============================== Begin CG move = 62 ============================== outcoor: Atomic coordinates (fractional): 0.46463717 0.42782269 0.38023217 1 1 O 0.48294381 0.91209488 0.37700809 1 2 O 0.98723641 0.16997675 0.37591002 1 3 O 0.98278750 0.67244363 0.37913625 1 4 O 0.64803658 0.16990710 0.37594805 1 5 O 0.65430896 0.67228530 0.37983375 1 6 O 0.81751534 0.42122826 0.37786191 1 7 O 0.81789471 0.92272833 0.37510862 1 8 O 0.16840677 0.42883817 0.37911142 1 9 O 0.15229308 0.91202042 0.37672509 1 10 O 0.31771484 0.15983098 0.37952410 1 11 O 0.31736148 0.64888721 0.38000216 1 12 O 0.65113609 0.33772572 0.36797701 2 13 Zn 0.65267466 0.83670260 0.36733657 2 14 Zn 0.98427552 0.33801765 0.36798885 2 15 Zn 0.98258180 0.83706007 0.36654340 2 16 Zn 0.31767230 0.30857531 0.36145845 2 17 Zn 0.31783384 0.82877683 0.36801180 2 18 Zn 0.48459472 0.07883774 0.36764449 2 19 Zn 0.50761287 0.59747367 0.36116559 2 20 Zn 0.15083857 0.07863018 0.36765036 2 21 Zn 0.12996509 0.60352477 0.35960289 2 22 Zn 0.81769685 0.08930505 0.36577295 2 23 Zn 0.81809540 0.58825762 0.36802997 2 24 Zn 0.64851382 0.33148969 0.32450324 1 25 O 0.65041579 0.82774762 0.32329949 1 26 O 0.98666564 0.33154948 0.32449388 1 27 O 0.98467344 0.82790476 0.32304557 1 28 O 0.31773913 0.32939447 0.32131848 1 29 O 0.31761113 0.82911358 0.32477344 1 30 O 0.48322177 0.08078468 0.32332741 1 31 O 0.48238427 0.58172277 0.32107535 1 32 O 0.15230763 0.08068796 0.32336129 1 33 O 0.15064539 0.58337217 0.31979639 1 34 O 0.81758637 0.08127540 0.32227267 1 35 O 0.81531689 0.58015794 0.32376119 1 36 O 0.81768702 0.41214709 0.31028186 2 37 Zn 0.81741404 0.91262943 0.30966481 2 38 Zn 0.14947093 0.41229464 0.30880139 2 39 Zn 0.15112197 0.91296852 0.30980514 2 40 Zn 0.48590411 0.41230209 0.30879684 2 41 Zn 0.48439881 0.91301024 0.30988526 2 42 Zn 0.64987631 0.16356183 0.30926602 2 43 Zn 0.65316455 0.66357913 0.30769359 2 44 Zn 0.31773329 0.16019473 0.30774711 2 45 Zn 0.31787123 0.67071537 0.30732929 2 46 Zn 0.98556290 0.16363893 0.30935082 2 47 Zn 0.97502534 0.66371291 0.30762260 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 0.31553388 0.50112375 0.39120244 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 -7.4547 D Electric field for dipole correction = 0.000000 -0.000000 0.002060 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.2063 -117981.2503 -117981.3274 0.0269 -5.0783 Dipole moment in unit cell = -0.0000 0.0000 -6.5640 D Electric field for dipole correction = 0.000000 -0.000000 0.001814 Ry/Bohr/e siesta: 2 -117981.8885 -117981.1883 -117981.2634 1.4642 -5.0340 Dipole moment in unit cell = -0.0000 0.0000 -7.4205 D Electric field for dipole correction = 0.000000 -0.000000 0.002051 Ry/Bohr/e siesta: 3 -117981.2042 -117981.2487 -117981.2845 0.0236 -5.0817 Dipole moment in unit cell = -0.0000 0.0000 -7.4043 D Electric field for dipole correction = 0.000000 -0.000000 0.002047 Ry/Bohr/e siesta: 4 -117981.2033 -117981.2471 -117981.3236 0.0227 -5.0829 Dipole moment in unit cell = -0.0000 0.0000 -7.4455 D Electric field for dipole correction = 0.000000 -0.000000 0.002058 Ry/Bohr/e siesta: 5 -117981.2036 -117981.2425 -117981.3197 0.0206 -5.0779 Dipole moment in unit cell = -0.0000 0.0000 -7.4296 D Electric field for dipole correction = 0.000000 -0.000000 0.002054 Ry/Bohr/e siesta: 6 -117981.2030 -117981.2319 -117981.3080 0.0273 -5.0772 Dipole moment in unit cell = -0.0000 0.0000 -7.3723 D Electric field for dipole correction = 0.000000 -0.000000 0.002038 Ry/Bohr/e siesta: 7 -117981.2035 -117981.2136 -117981.2905 0.0116 -5.0809 Dipole moment in unit cell = -0.0000 0.0000 -7.3758 D Electric field for dipole correction = 0.000000 -0.000000 0.002039 Ry/Bohr/e siesta: 8 -117981.2033 -117981.2134 -117981.2905 0.0089 -5.0806 Dipole moment in unit cell = -0.0000 0.0000 -7.3882 D Electric field for dipole correction = 0.000000 -0.000000 0.002042 Ry/Bohr/e siesta: 9 -117981.2035 -117981.2065 -117981.2836 0.0068 -5.0799 Dipole moment in unit cell = -0.0000 0.0000 -7.3911 D Electric field for dipole correction = 0.000000 -0.000000 0.002043 Ry/Bohr/e siesta: 10 -117981.2036 -117981.2053 -117981.2820 0.0125 -5.0800 Dipole moment in unit cell = -0.0000 0.0000 -7.3977 D Electric field for dipole correction = 0.000000 -0.000000 0.002045 Ry/Bohr/e siesta: 11 -117981.2032 -117981.2039 -117981.2803 0.0021 -5.0795 Dipole moment in unit cell = -0.0000 0.0000 -7.4002 D Electric field for dipole correction = 0.000000 -0.000000 0.002045 Ry/Bohr/e siesta: 12 -117981.2029 -117981.2030 -117981.2796 0.0056 -5.0796 Dipole moment in unit cell = -0.0000 0.0000 -7.4037 D Electric field for dipole correction = 0.000000 -0.000000 0.002046 Ry/Bohr/e siesta: 13 -117981.2029 -117981.2028 -117981.2796 0.0021 -5.0793 Dipole moment in unit cell = -0.0000 0.0000 -7.4065 D Electric field for dipole correction = 0.000000 -0.000000 0.002047 Ry/Bohr/e siesta: 14 -117981.2028 -117981.2025 -117981.2791 0.0010 -5.0793 Dipole moment in unit cell = -0.0000 0.0000 -7.4070 D Electric field for dipole correction = 0.000000 -0.000000 0.002047 Ry/Bohr/e siesta: 15 -117981.2027 -117981.2024 -117981.2790 0.0005 -5.0794 Dipole moment in unit cell = -0.0000 0.0000 -7.4074 D Electric field for dipole correction = 0.000000 -0.000000 0.002047 Ry/Bohr/e siesta: 16 -117981.2028 -117981.2025 -117981.2791 0.0007 -5.0795 Dipole moment in unit cell = -0.0000 0.0000 -7.4075 D Electric field for dipole correction = 0.000000 -0.000000 0.002047 Ry/Bohr/e siesta: 17 -117981.2028 -117981.2025 -117981.2791 0.0009 -5.0796 Dipole moment in unit cell = -0.0000 0.0000 -7.4063 D Electric field for dipole correction = 0.000000 -0.000000 0.002047 Ry/Bohr/e siesta: 18 -117981.2028 -117981.2025 -117981.2792 0.0004 -5.0798 Dipole moment in unit cell = -0.0000 0.0000 -7.4065 D Electric field for dipole correction = 0.000000 -0.000000 0.002047 Ry/Bohr/e siesta: E_KS(eV) = -117981.2025 siesta: Atomic forces (eV/Ang): 1 0.016374 -0.011289 -0.017918 2 0.006149 0.020147 0.047559 3 0.013044 0.009850 -0.003203 4 -0.003186 0.007395 -0.002686 5 0.010411 0.008447 -0.000190 6 -0.051435 -0.030798 0.005872 7 -0.019031 0.000743 0.002740 8 0.001761 0.023134 0.039894 9 0.063323 0.031952 -0.005107 10 -0.027410 -0.032078 0.036703 11 -0.013749 -0.042140 0.021198 12 0.010862 0.026350 0.011505 13 0.010736 0.011423 0.016665 14 0.006075 0.006162 0.025776 15 -0.003152 -0.007018 0.002355 16 0.006151 -0.002006 0.046435 17 -0.013709 0.025099 0.021914 18 0.017965 0.006934 -0.003197 19 -0.011289 -0.033247 -0.005549 20 -0.001702 0.025429 0.013708 21 -0.003448 0.065937 -0.011775 22 -0.028781 -0.002807 -0.003892 23 -0.006367 0.016163 0.003231 24 -0.024325 -0.030481 0.003090 25 -0.007070 0.009733 0.011664 26 0.005815 0.009088 0.048752 27 0.003561 0.031146 0.002121 28 -0.002424 0.007050 0.024869 29 -0.009383 -0.011875 0.026434 30 0.002995 -0.086637 -0.028793 31 0.003490 0.008437 -0.007001 32 0.020236 -0.004172 0.022575 33 -0.011867 0.007842 -0.017867 34 -0.022943 -0.007330 0.031034 35 0.009470 0.009721 0.007343 36 -0.011157 -0.005903 0.023838 37 -0.010158 -0.021046 -0.009974 38 -0.017637 0.004063 0.007478 39 -0.012031 0.019757 0.000143 40 0.009782 -0.006038 0.002803 41 0.006824 0.009102 -0.009407 42 -0.004796 -0.010995 0.008398 43 0.007249 0.019627 0.004171 44 -0.004911 0.022776 0.013203 45 -0.006554 0.005486 0.002893 46 0.003680 -0.025234 0.023341 47 -0.007464 0.008967 -0.001492 48 -0.003548 0.000934 0.006740 49 -0.003815 0.010420 0.573646 50 -0.006534 -0.074326 0.282357 51 0.007291 -0.006339 0.039163 52 0.061497 -0.047107 0.404256 53 0.002773 0.020439 0.069359 54 -0.055823 -0.060439 0.425115 55 -0.050785 0.050377 0.564498 56 0.011016 -0.012336 0.199546 57 0.043591 0.041004 0.499253 58 -0.065788 -0.007737 0.045146 59 0.000934 0.004495 0.186604 60 0.033620 0.058216 0.005226 61 -0.010824 0.039435 0.128017 62 -0.006859 -0.065031 -0.043757 63 0.077671 0.016390 0.044319 64 0.008295 -0.018172 -0.012451 65 -0.058257 0.013289 0.048739 66 -0.010208 -0.022117 0.057412 67 -0.015421 -0.029977 -0.094416 68 -0.001412 0.059989 -0.156729 69 -0.034324 -0.077410 -0.074113 70 -0.016026 0.050813 -0.072374 71 0.052366 -0.080577 -0.085914 72 0.022950 0.066064 -0.081251 73 0.001041 -0.001436 -0.054075 74 -0.003722 0.015970 -0.014551 75 -0.007384 0.001267 -0.033370 76 -0.000164 0.014193 0.004345 77 0.010774 0.000864 -0.038121 78 0.006717 0.015387 -0.005291 79 0.002653 0.005268 0.021532 80 0.000435 -0.011738 0.016193 81 0.004584 0.012696 -0.009101 82 0.006028 -0.012341 0.015275 83 -0.004438 0.013259 0.000357 84 -0.004488 -0.016428 0.024395 85 -0.005154 0.035296 0.101054 86 -0.002703 0.038292 0.077873 87 -0.002506 0.035840 0.091647 88 -0.004017 0.040857 0.078293 89 0.005621 0.032708 0.107850 90 0.003851 0.037159 0.081871 91 -0.007716 -0.026094 -0.100569 92 -0.001594 -0.011307 -0.109294 93 0.001524 -0.028248 -0.101028 94 0.001863 -0.007652 -0.105568 95 0.005226 -0.028429 -0.110850 96 -0.000844 -0.006194 -0.106316 97 0.000331 0.023349 0.155298 98 0.001142 0.020131 0.160011 99 0.001251 0.022676 0.152390 100 0.001041 0.021009 0.159326 101 -0.001069 0.021696 0.152521 102 -0.000737 0.020620 0.160005 103 0.001963 -0.015029 0.013890 104 0.001960 -0.021266 0.015539 105 -0.002609 -0.014760 0.015073 106 -0.001234 -0.019378 0.014212 107 0.001060 -0.013666 0.016191 108 0.000451 -0.018625 0.017422 109 0.001288 -0.169885 -0.168401 110 0.000691 -0.169614 -0.172168 111 -0.001496 -0.168997 -0.168608 112 -0.000769 -0.168978 -0.171666 113 -0.000864 -0.167932 -0.168436 114 -0.000865 -0.170609 -0.171598 115 -0.001641 0.067766 -0.202103 116 -0.001713 0.071516 -0.203609 117 0.000900 0.067501 -0.201105 118 -0.000014 0.069682 -0.204716 119 0.000426 0.065534 -0.204505 120 -0.000127 0.070867 -0.203370 121 -0.000531 0.067527 -0.342114 122 -0.000378 0.066260 -0.338882 123 -0.000011 0.068484 -0.337030 124 0.000252 0.067206 -0.335760 125 0.000417 0.066940 -0.350060 126 0.000327 0.064903 -0.350227 127 -0.000077 -0.029897 -0.205355 128 -0.000014 -0.030582 -0.207599 129 0.000029 -0.030756 -0.210305 130 -0.000039 -0.031061 -0.209775 131 0.000059 -0.028764 -0.197051 132 -0.000016 -0.028977 -0.195988 133 -0.083295 -0.037208 -0.009089 ---------------------------------------- Tot -0.195963 -0.225958 -1.275048 ---------------------------------------- Max 0.573646 Res 0.094138 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.086637 constrained Stress-tensor-Voigt (kbar): -19.50 -19.13 -9.67 -0.08 -0.44 0.08 (Free)E + p*V (eV/cell) -117928.0166 Target enthalpy (eV/cell) -117981.2792 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 1.816 -0.020 1.733 1.746 1.734 -0.095 -0.084 -0.101 0.007 0.005 0.004 0.006 0.008 2 6.752 1.846 -0.027 1.662 1.909 1.623 -0.078 -0.139 -0.073 0.007 0.006 0.004 0.006 0.006 3 6.738 1.847 -0.026 1.643 1.895 1.640 -0.075 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 4 6.750 1.865 -0.033 1.638 1.862 1.668 -0.077 -0.131 -0.074 0.006 0.007 0.006 0.007 0.006 5 6.739 1.847 -0.026 1.643 1.896 1.641 -0.074 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 6 6.749 1.864 -0.033 1.633 1.866 1.670 -0.076 -0.132 -0.074 0.006 0.007 0.006 0.007 0.006 7 6.753 1.847 -0.027 1.627 1.912 1.658 -0.076 -0.141 -0.075 0.007 0.006 0.004 0.006 0.006 8 6.740 1.846 -0.026 1.631 1.896 1.650 -0.076 -0.136 -0.075 0.007 0.006 0.004 0.006 0.007 9 6.756 1.814 -0.019 1.734 1.743 1.734 -0.094 -0.083 -0.101 0.007 0.004 0.003 0.006 0.008 10 6.751 1.846 -0.027 1.662 1.906 1.624 -0.078 -0.139 -0.074 0.007 0.006 0.004 0.006 0.006 11 6.746 1.864 -0.032 1.660 1.874 1.633 -0.071 -0.133 -0.078 0.006 0.006 0.005 0.007 0.007 12 6.773 1.817 -0.024 1.748 1.749 1.741 -0.108 -0.086 -0.095 0.009 0.007 0.004 0.004 0.006 25 6.796 1.858 -0.040 1.759 1.741 1.749 -0.102 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 26 6.791 1.859 -0.039 1.746 1.754 1.743 -0.099 -0.107 -0.098 0.006 0.007 0.006 0.008 0.006 27 6.797 1.858 -0.040 1.759 1.744 1.748 -0.102 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.796 1.859 -0.041 1.751 1.755 1.746 -0.100 -0.108 -0.100 0.006 0.008 0.006 0.008 0.007 29 6.833 1.859 -0.046 1.784 1.749 1.771 -0.111 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.798 1.858 -0.040 1.757 1.740 1.757 -0.100 -0.105 -0.102 0.006 0.007 0.006 0.008 0.007 31 6.792 1.859 -0.040 1.752 1.752 1.739 -0.099 -0.107 -0.097 0.006 0.008 0.006 0.007 0.006 32 6.824 1.859 -0.045 1.773 1.742 1.777 -0.107 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.791 1.859 -0.040 1.752 1.751 1.739 -0.099 -0.107 -0.097 0.006 0.008 0.006 0.007 0.006 34 6.826 1.861 -0.046 1.775 1.743 1.775 -0.108 -0.101 -0.109 0.007 0.008 0.006 0.008 0.007 35 6.801 1.860 -0.042 1.755 1.752 1.749 -0.101 -0.108 -0.099 0.007 0.008 0.005 0.008 0.006 36 6.792 1.859 -0.040 1.741 1.756 1.746 -0.098 -0.107 -0.098 0.006 0.008 0.006 0.007 0.006 49 6.814 1.855 -0.041 1.761 1.754 1.762 -0.102 -0.105 -0.103 0.007 0.008 0.006 0.007 0.006 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 6.830 1.854 -0.042 1.772 1.762 1.768 -0.106 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.817 1.855 -0.041 1.767 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.830 1.854 -0.042 1.771 1.761 1.769 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 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 55 6.812 1.856 -0.041 1.757 1.757 1.759 -0.101 -0.108 -0.101 0.007 0.008 0.006 0.008 0.007 56 6.825 1.856 -0.043 1.767 1.760 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.812 1.856 -0.041 1.758 1.756 1.760 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.827 1.856 -0.043 1.767 1.761 1.768 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.825 1.856 -0.043 1.767 1.761 1.765 -0.105 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 60 6.831 1.855 -0.043 1.769 1.763 1.772 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.161 0.362 0.221 1.970 1.979 1.970 1.980 1.962 0.009 0.007 0.009 0.006 0.009 0.232 0.231 0.214 14 11.136 0.312 0.258 1.954 1.974 1.964 1.973 1.949 0.010 0.009 0.011 0.010 0.011 0.231 0.237 0.234 15 11.156 0.359 0.221 1.970 1.979 1.969 1.980 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.231 0.215 16 11.136 0.307 0.261 1.955 1.973 1.964 1.972 1.950 0.010 0.009 0.011 0.010 0.011 0.231 0.237 0.235 17 11.148 0.300 0.295 1.979 1.967 1.969 1.982 1.968 0.006 0.007 0.009 0.006 0.004 0.223 0.231 0.201 18 11.143 0.331 0.237 1.956 1.981 1.969 1.977 1.969 0.008 0.006 0.010 0.008 0.009 0.205 0.234 0.244 19 11.144 0.327 0.247 1.949 1.975 1.965 1.976 1.960 0.010 0.009 0.011 0.008 0.011 0.233 0.234 0.229 20 11.153 0.295 0.301 1.971 1.977 1.969 1.970 1.976 0.004 0.007 0.009 0.007 0.006 0.210 0.231 0.220 21 11.143 0.327 0.247 1.949 1.975 1.965 1.976 1.959 0.010 0.009 0.011 0.008 0.011 0.233 0.234 0.229 22 11.155 0.294 0.304 1.972 1.977 1.968 1.970 1.976 0.004 0.007 0.009 0.007 0.006 0.208 0.230 0.222 23 11.132 0.319 0.249 1.955 1.973 1.961 1.974 1.954 0.011 0.009 0.011 0.009 0.011 0.230 0.234 0.231 24 11.162 0.328 0.250 1.965 1.974 1.969 1.977 1.950 0.009 0.008 0.010 0.007 0.009 0.234 0.236 0.236 37 11.201 0.390 0.208 1.976 1.979 1.974 1.979 1.973 0.006 0.005 0.007 0.006 0.006 0.231 0.225 0.235 38 11.182 0.363 0.222 1.974 1.979 1.972 1.979 1.974 0.006 0.005 0.008 0.005 0.006 0.233 0.224 0.232 39 11.164 0.334 0.235 1.975 1.979 1.973 1.979 1.974 0.006 0.005 0.006 0.005 0.006 0.228 0.227 0.231 40 11.192 0.375 0.216 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.231 41 11.165 0.334 0.235 1.975 1.979 1.973 1.979 1.974 0.006 0.005 0.006 0.005 0.006 0.228 0.228 0.231 42 11.194 0.377 0.216 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.236 0.225 0.231 43 11.195 0.385 0.211 1.974 1.979 1.974 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.230 0.223 0.235 44 11.189 0.346 0.235 1.976 1.978 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.235 0.231 0.234 45 11.183 0.348 0.233 1.975 1.979 1.973 1.978 1.976 0.006 0.005 0.007 0.006 0.006 0.228 0.229 0.237 46 11.167 0.330 0.239 1.975 1.978 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.232 0.228 0.229 47 11.193 0.383 0.212 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 48 11.183 0.338 0.240 1.975 1.979 1.972 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.232 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 11.173 0.326 0.241 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.232 0.232 63 11.170 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.230 0.233 64 11.162 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.228 0.232 65 11.171 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 0.230 0.233 66 11.159 0.317 0.243 1.976 1.980 1.974 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.226 0.231 67 11.167 0.334 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.227 0.229 68 11.178 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.231 0.231 69 11.176 0.345 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.229 70 11.173 0.342 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.229 0.231 71 11.176 0.344 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.229 72 11.173 0.342 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.229 0.231 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 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 0.504 0.035 0.202 0.233 0.209 0.115 0.073 0.112 0.139 0.104 0.071 0.106 0.141 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 23. Mean atomic displacement = 0.0052 * Maximum dynamic memory allocated = 1417 MB siesta: ============================== Begin CG move = 63 ============================== outcoor: Atomic coordinates (fractional): 0.46450069 0.42784323 0.38021787 1 1 O 0.48295476 0.91234690 0.37717701 1 2 O 0.98744443 0.17003829 0.37590814 1 3 O 0.98253506 0.67232275 0.37914033 1 4 O 0.64804262 0.17000283 0.37592449 1 5 O 0.65410208 0.67192162 0.37986602 1 6 O 0.81736847 0.42098109 0.37779674 1 7 O 0.81813009 0.92298609 0.37522264 1 8 O 0.16886126 0.42891412 0.37902165 1 9 O 0.15214867 0.91196294 0.37682867 1 10 O 0.31755554 0.15957671 0.37967930 1 11 O 0.31733020 0.64918283 0.38004039 1 12 O 0.65093534 0.33783466 0.36799308 2 13 Zn 0.65286896 0.83683148 0.36765594 2 14 Zn 0.98437649 0.33796547 0.36797659 2 15 Zn 0.98267467 0.83700203 0.36670759 2 16 Zn 0.31767844 0.30845851 0.36150687 2 17 Zn 0.31790178 0.82897672 0.36804730 2 18 Zn 0.48444417 0.07874727 0.36765215 2 19 Zn 0.50755771 0.59777678 0.36116004 2 20 Zn 0.15086481 0.07896215 0.36764047 2 21 Zn 0.12974806 0.60333316 0.35962644 2 22 Zn 0.81771473 0.08942083 0.36577940 2 23 Zn 0.81793480 0.58795732 0.36806476 2 24 Zn 0.64831632 0.33167292 0.32447843 1 25 O 0.65045558 0.82780500 0.32349368 1 26 O 0.98680830 0.33169668 0.32450681 1 27 O 0.98463429 0.82804122 0.32312792 1 28 O 0.31770741 0.32930427 0.32137325 1 29 O 0.31761250 0.82916899 0.32478750 1 30 O 0.48319690 0.08092204 0.32330080 1 31 O 0.48235488 0.58181900 0.32108393 1 32 O 0.15230633 0.08084775 0.32331745 1 33 O 0.15061559 0.58358123 0.31986343 1 34 O 0.81765602 0.08139284 0.32234387 1 35 O 0.81508084 0.58008581 0.32380810 1 36 O 0.81763371 0.41202553 0.31028038 2 37 Zn 0.81728158 0.91266879 0.30971245 2 38 Zn 0.14952569 0.41247838 0.30884334 2 39 Zn 0.15103385 0.91298565 0.30977972 2 40 Zn 0.48574342 0.41239280 0.30881587 2 41 Zn 0.48458702 0.91297380 0.30988299 2 42 Zn 0.64994578 0.16365133 0.30927584 2 43 Zn 0.65312345 0.66382196 0.30773430 2 44 Zn 0.31772076 0.16025117 0.30773324 2 45 Zn 0.31788084 0.67069416 0.30738220 2 46 Zn 0.98551307 0.16375059 0.30935634 2 47 Zn 0.97491260 0.66376710 0.30767804 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 0.31487776 0.50103910 0.39115220 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 -7.4135 D Electric field for dipole correction = 0.000000 -0.000000 0.002049 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.2055 -117981.1623 -117981.2389 0.0137 -5.0820 Dipole moment in unit cell = -0.0000 0.0000 -7.0046 D Electric field for dipole correction = 0.000000 -0.000000 0.001936 Ry/Bohr/e siesta: 2 -117981.2708 -117981.2044 -117981.2810 0.2129 -5.0849 Dipole moment in unit cell = -0.0000 0.0000 -7.3984 D Electric field for dipole correction = 0.000000 -0.000000 0.002045 Ry/Bohr/e siesta: 3 -117981.2049 -117981.1649 -117981.2514 0.0128 -5.0826 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: 4 -117981.2046 -117981.1671 -117981.2441 0.0121 -5.0821 Dipole moment in unit cell = -0.0000 0.0000 -7.4261 D Electric field for dipole correction = 0.000000 -0.000000 0.002053 Ry/Bohr/e siesta: 5 -117981.2046 -117981.1723 -117981.2495 0.0103 -5.0779 Dipole moment in unit cell = -0.0000 0.0000 -7.4333 D Electric field for dipole correction = 0.000000 -0.000000 0.002055 Ry/Bohr/e siesta: 6 -117981.2046 -117981.1843 -117981.2608 0.0065 -5.0758 Dipole moment in unit cell = -0.0000 0.0000 -7.4233 D Electric field for dipole correction = 0.000000 -0.000000 0.002052 Ry/Bohr/e siesta: 7 -117981.2045 -117981.1864 -117981.2630 0.0058 -5.0768 Dipole moment in unit cell = -0.0000 0.0000 -7.4114 D Electric field for dipole correction = 0.000000 -0.000000 0.002049 Ry/Bohr/e siesta: 8 -117981.2045 -117981.1942 -117981.2709 0.0035 -5.0787 Dipole moment in unit cell = -0.0000 0.0000 -7.4169 D Electric field for dipole correction = 0.000000 -0.000000 0.002050 Ry/Bohr/e siesta: 9 -117981.2046 -117981.1959 -117981.2726 0.0027 -5.0784 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: 10 -117981.2043 -117981.2001 -117981.2768 0.0014 -5.0813 Dipole moment in unit cell = -0.0000 0.0000 -7.4054 D Electric field for dipole correction = 0.000000 -0.000000 0.002047 Ry/Bohr/e siesta: 11 -117981.2045 -117981.2018 -117981.2789 0.0024 -5.0804 Dipole moment in unit cell = -0.0000 0.0000 -7.4123 D Electric field for dipole correction = 0.000000 -0.000000 0.002049 Ry/Bohr/e siesta: 12 -117981.2045 -117981.2031 -117981.2799 0.0007 -5.0797 Dipole moment in unit cell = -0.0000 0.0000 -7.4120 D Electric field for dipole correction = 0.000000 -0.000000 0.002049 Ry/Bohr/e siesta: 13 -117981.2045 -117981.2035 -117981.2803 0.0005 -5.0797 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: 14 -117981.2045 -117981.2037 -117981.2805 0.0006 -5.0796 Dipole moment in unit cell = -0.0000 0.0000 -7.4078 D Electric field for dipole correction = 0.000000 -0.000000 0.002048 Ry/Bohr/e siesta: 15 -117981.2045 -117981.2042 -117981.2810 0.0003 -5.0803 Dipole moment in unit cell = -0.0000 0.0000 -7.4078 D Electric field for dipole correction = 0.000000 -0.000000 0.002048 Ry/Bohr/e siesta: E_KS(eV) = -117981.2043 siesta: Atomic forces (eV/Ang): 1 -0.020448 0.009528 -0.006078 2 0.003186 -0.021165 0.057913 3 -0.019011 0.014304 0.004652 4 0.001247 -0.009393 0.008757 5 -0.011261 -0.005892 -0.001729 6 -0.009914 0.023019 0.031080 7 0.016901 0.001869 0.021713 8 -0.005658 0.009307 0.056097 9 -0.124576 -0.059222 -0.039502 10 0.010773 0.032415 0.025598 11 0.017577 0.013137 -0.001934 12 -0.003950 -0.036626 0.014826 13 -0.001218 -0.011329 0.000689 14 -0.019722 -0.025587 -0.059607 15 -0.020166 0.006729 0.001902 16 -0.021443 0.010327 0.083204 17 0.012163 -0.034068 0.020141 18 0.006336 -0.003946 -0.011133 19 0.010704 0.014850 -0.008442 20 -0.054227 -0.051664 0.014025 21 -0.000948 -0.068233 -0.008237 22 -0.010949 0.025179 -0.008319 23 0.000521 0.010731 0.011766 24 -0.012040 0.036290 -0.012672 25 0.007270 -0.008322 0.020206 26 -0.002795 0.011568 0.029220 27 -0.012045 0.025368 -0.005909 28 -0.002513 -0.001356 0.021311 29 -0.014549 0.004531 0.017233 30 0.006600 -0.072819 -0.023550 31 0.009503 -0.010379 0.005815 32 0.022579 -0.007130 0.018921 33 -0.014855 -0.011579 -0.000850 34 -0.026143 -0.022182 -0.006538 35 -0.000184 0.005200 -0.019378 36 0.005807 -0.002175 0.002767 37 -0.000975 0.023558 -0.005293 38 -0.006133 -0.000937 0.005536 39 0.000769 0.000594 -0.010477 40 0.013875 -0.008184 0.019620 41 0.006177 0.001886 -0.011956 42 -0.015402 -0.007649 0.022864 43 0.002046 0.017354 0.005579 44 0.004068 0.012653 0.007743 45 -0.003584 0.005825 -0.002025 46 0.000958 -0.008570 -0.018516 47 -0.000211 0.000708 -0.006665 48 -0.004043 0.008793 -0.008973 49 -0.002048 0.008731 0.574757 50 -0.009338 -0.074177 0.304261 51 0.008231 -0.004852 0.058077 52 0.060199 -0.047608 0.399748 53 -0.000164 0.020376 0.075280 54 -0.051774 -0.062582 0.430134 55 -0.047770 0.048717 0.566997 56 0.011528 -0.007245 0.216985 57 0.040811 0.041374 0.501552 58 -0.067259 -0.007607 0.069571 59 0.001029 0.005717 0.179164 60 0.032409 0.058653 0.025555 61 -0.010996 0.039989 0.127033 62 -0.006372 -0.064083 -0.040577 63 0.077626 0.018492 0.045593 64 0.006901 -0.017814 -0.009415 65 -0.058014 0.015080 0.049462 66 -0.009225 -0.020634 0.058968 67 -0.015213 -0.028965 -0.094210 68 -0.001433 0.055483 -0.155136 69 -0.033015 -0.076330 -0.073247 70 -0.017155 0.048101 -0.071824 71 0.050582 -0.079661 -0.084169 72 0.024088 0.064264 -0.084820 73 0.001076 -0.001679 -0.054111 74 -0.003789 0.015934 -0.014852 75 -0.007220 0.000876 -0.033134 76 0.000162 0.014357 0.003277 77 0.010584 0.000605 -0.037819 78 0.006390 0.015373 -0.006602 79 0.002494 0.004953 0.020762 80 0.000571 -0.011115 0.016327 81 0.004557 0.012551 -0.009330 82 0.005947 -0.011894 0.015510 83 -0.004282 0.013044 -0.000087 84 -0.004452 -0.016012 0.024557 85 -0.005272 0.035496 0.101045 86 -0.002413 0.037929 0.078288 87 -0.002467 0.036272 0.091733 88 -0.004111 0.040411 0.079044 89 0.005704 0.032924 0.107986 90 0.003643 0.036888 0.082104 91 -0.007564 -0.025845 -0.100273 92 -0.001566 -0.011406 -0.109548 93 0.001507 -0.028220 -0.100936 94 0.001815 -0.007614 -0.105738 95 0.005095 -0.028267 -0.110501 96 -0.000832 -0.006283 -0.106555 97 0.000319 0.023277 0.155257 98 0.001167 0.020218 0.159844 99 0.001272 0.022663 0.152377 100 0.000974 0.021083 0.159195 101 -0.001065 0.021672 0.152527 102 -0.000678 0.020670 0.159863 103 0.001969 -0.015058 0.013800 104 0.001930 -0.021229 0.015475 105 -0.002584 -0.014789 0.014898 106 -0.001228 -0.019334 0.014189 107 0.001046 -0.013686 0.015979 108 0.000449 -0.018597 0.017437 109 0.001278 -0.169867 -0.168412 110 0.000670 -0.169670 -0.172067 111 -0.001491 -0.168970 -0.168630 112 -0.000752 -0.169044 -0.171546 113 -0.000854 -0.167935 -0.168411 114 -0.000860 -0.170626 -0.171538 115 -0.001602 0.067848 -0.202087 116 -0.001724 0.071458 -0.203573 117 0.000872 0.067582 -0.201097 118 -0.000007 0.069628 -0.204660 119 0.000417 0.065623 -0.204455 120 -0.000123 0.070789 -0.203327 121 -0.000535 0.067508 -0.342111 122 -0.000375 0.066274 -0.338896 123 -0.000015 0.068473 -0.337015 124 0.000243 0.067226 -0.335784 125 0.000425 0.066915 -0.350056 126 0.000325 0.064931 -0.350246 127 -0.000078 -0.029901 -0.205354 128 -0.000012 -0.030581 -0.207603 129 0.000029 -0.030758 -0.210303 130 -0.000039 -0.031060 -0.209779 131 0.000059 -0.028768 -0.197050 132 -0.000018 -0.028975 -0.195990 133 0.147631 0.078814 0.019686 ---------------------------------------- Tot -0.143663 -0.356186 -1.317185 ---------------------------------------- Max 0.574757 Res 0.095040 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.147631 constrained Stress-tensor-Voigt (kbar): -19.56 -19.05 -9.60 -0.12 -0.47 0.03 (Free)E + p*V (eV/cell) -117928.1091 Target enthalpy (eV/cell) -117981.2812 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 1.815 -0.020 1.732 1.747 1.732 -0.095 -0.084 -0.100 0.007 0.004 0.004 0.006 0.008 2 6.752 1.846 -0.027 1.661 1.909 1.624 -0.078 -0.139 -0.073 0.007 0.006 0.004 0.006 0.006 3 6.739 1.847 -0.026 1.643 1.895 1.641 -0.075 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 4 6.751 1.864 -0.033 1.639 1.863 1.668 -0.078 -0.132 -0.074 0.006 0.007 0.006 0.007 0.006 5 6.739 1.847 -0.026 1.643 1.895 1.641 -0.074 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 6 6.750 1.863 -0.033 1.634 1.867 1.670 -0.077 -0.132 -0.074 0.006 0.007 0.006 0.006 0.006 7 6.754 1.846 -0.027 1.628 1.913 1.658 -0.076 -0.141 -0.075 0.007 0.006 0.004 0.006 0.006 8 6.741 1.846 -0.026 1.631 1.897 1.650 -0.076 -0.136 -0.075 0.007 0.006 0.004 0.006 0.007 9 6.762 1.815 -0.021 1.736 1.744 1.740 -0.095 -0.083 -0.103 0.007 0.004 0.003 0.006 0.008 10 6.750 1.846 -0.027 1.663 1.905 1.624 -0.078 -0.139 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.745 1.865 -0.033 1.660 1.872 1.632 -0.071 -0.132 -0.078 0.006 0.006 0.005 0.007 0.007 12 6.771 1.817 -0.023 1.745 1.749 1.741 -0.107 -0.086 -0.095 0.008 0.007 0.004 0.004 0.006 25 6.796 1.858 -0.040 1.759 1.742 1.749 -0.102 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 26 6.789 1.859 -0.039 1.745 1.752 1.742 -0.098 -0.107 -0.098 0.006 0.007 0.006 0.008 0.006 27 6.797 1.858 -0.040 1.759 1.744 1.748 -0.102 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.795 1.859 -0.040 1.750 1.754 1.746 -0.100 -0.108 -0.099 0.006 0.007 0.006 0.008 0.006 29 6.833 1.859 -0.046 1.784 1.749 1.771 -0.111 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.797 1.858 -0.040 1.757 1.739 1.757 -0.099 -0.105 -0.102 0.006 0.007 0.006 0.008 0.006 31 6.791 1.859 -0.040 1.752 1.752 1.739 -0.099 -0.107 -0.096 0.006 0.008 0.006 0.007 0.006 32 6.824 1.859 -0.045 1.773 1.742 1.777 -0.107 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.791 1.859 -0.040 1.752 1.751 1.739 -0.099 -0.107 -0.097 0.006 0.008 0.006 0.007 0.006 34 6.826 1.861 -0.046 1.775 1.743 1.775 -0.108 -0.100 -0.109 0.007 0.008 0.006 0.008 0.007 35 6.801 1.860 -0.042 1.755 1.752 1.750 -0.101 -0.108 -0.099 0.007 0.008 0.005 0.008 0.006 36 6.792 1.859 -0.040 1.741 1.755 1.746 -0.098 -0.107 -0.098 0.006 0.008 0.006 0.007 0.006 49 6.814 1.855 -0.041 1.761 1.753 1.762 -0.102 -0.105 -0.103 0.007 0.008 0.006 0.007 0.006 50 6.818 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 51 6.829 1.854 -0.042 1.772 1.761 1.767 -0.106 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.817 1.855 -0.041 1.767 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.829 1.854 -0.042 1.771 1.761 1.769 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 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 55 6.812 1.856 -0.041 1.757 1.758 1.759 -0.101 -0.108 -0.101 0.007 0.008 0.006 0.008 0.007 56 6.825 1.856 -0.043 1.767 1.760 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.812 1.856 -0.041 1.758 1.756 1.760 -0.102 -0.108 -0.101 0.007 0.008 0.006 0.008 0.007 58 6.826 1.856 -0.043 1.767 1.761 1.768 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.825 1.856 -0.043 1.767 1.761 1.765 -0.105 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 60 6.831 1.855 -0.043 1.768 1.763 1.772 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.160 0.361 0.222 1.970 1.979 1.970 1.980 1.961 0.009 0.007 0.009 0.006 0.009 0.232 0.231 0.214 14 11.136 0.314 0.257 1.954 1.974 1.964 1.974 1.949 0.010 0.009 0.011 0.010 0.011 0.230 0.236 0.233 15 11.156 0.359 0.221 1.970 1.979 1.969 1.980 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.231 0.215 16 11.136 0.307 0.261 1.955 1.974 1.964 1.972 1.950 0.010 0.009 0.011 0.010 0.011 0.231 0.237 0.235 17 11.148 0.300 0.295 1.979 1.967 1.969 1.982 1.968 0.006 0.007 0.009 0.006 0.004 0.223 0.231 0.201 18 11.144 0.331 0.237 1.957 1.981 1.969 1.976 1.969 0.008 0.006 0.010 0.008 0.009 0.205 0.234 0.244 19 11.144 0.328 0.247 1.949 1.974 1.965 1.976 1.960 0.010 0.009 0.011 0.008 0.010 0.234 0.234 0.229 20 11.152 0.294 0.301 1.971 1.977 1.969 1.970 1.976 0.004 0.007 0.009 0.007 0.006 0.210 0.231 0.220 21 11.144 0.327 0.247 1.949 1.975 1.965 1.976 1.959 0.010 0.009 0.011 0.008 0.011 0.234 0.234 0.229 22 11.154 0.293 0.305 1.972 1.977 1.967 1.970 1.976 0.004 0.007 0.009 0.007 0.006 0.208 0.230 0.222 23 11.131 0.318 0.249 1.955 1.973 1.961 1.974 1.954 0.011 0.009 0.011 0.009 0.011 0.230 0.234 0.231 24 11.161 0.327 0.251 1.965 1.975 1.969 1.977 1.950 0.009 0.008 0.010 0.007 0.009 0.234 0.236 0.236 37 11.201 0.391 0.208 1.976 1.979 1.974 1.979 1.973 0.006 0.005 0.007 0.006 0.006 0.231 0.225 0.234 38 11.183 0.365 0.221 1.974 1.979 1.972 1.979 1.974 0.006 0.005 0.008 0.005 0.006 0.233 0.224 0.232 39 11.164 0.335 0.235 1.975 1.979 1.973 1.979 1.974 0.006 0.005 0.006 0.005 0.006 0.228 0.227 0.231 40 11.192 0.376 0.215 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.231 41 11.165 0.334 0.236 1.975 1.979 1.973 1.979 1.974 0.006 0.005 0.006 0.005 0.006 0.228 0.228 0.231 42 11.195 0.379 0.215 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.236 0.225 0.232 43 11.195 0.385 0.211 1.974 1.979 1.974 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.230 0.223 0.235 44 11.190 0.347 0.234 1.976 1.978 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.235 0.231 0.234 45 11.182 0.347 0.233 1.975 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.006 0.006 0.228 0.229 0.237 46 11.167 0.330 0.239 1.975 1.978 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.232 0.228 0.229 47 11.193 0.383 0.212 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 48 11.185 0.340 0.239 1.975 1.979 1.972 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.232 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 11.173 0.326 0.241 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.232 0.232 63 11.170 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.230 0.233 64 11.162 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.228 0.232 65 11.171 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 0.230 0.233 66 11.159 0.318 0.243 1.976 1.980 1.974 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.226 0.231 67 11.167 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.227 0.229 68 11.178 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.231 0.231 69 11.176 0.345 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.229 70 11.173 0.342 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.229 0.231 71 11.176 0.344 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.229 72 11.174 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 0.229 0.231 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 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 2.042 0.502 0.035 0.202 0.233 0.209 0.115 0.073 0.112 0.139 0.104 0.071 0.106 0.142 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1419 MB siesta: ============================== Begin CG move = 64 ============================== outcoor: Atomic coordinates (fractional): 0.46453578 0.42783795 0.38022154 1 1 O 0.48295194 0.91228211 0.37713358 1 2 O 0.98739095 0.17002247 0.37590862 1 3 O 0.98259996 0.67235383 0.37913928 1 4 O 0.64804106 0.16997822 0.37593055 1 5 O 0.65415526 0.67201511 0.37985772 1 6 O 0.81740623 0.42104463 0.37781350 1 7 O 0.81806957 0.92291982 0.37519333 1 8 O 0.16874441 0.42889460 0.37904473 1 9 O 0.15218580 0.91197771 0.37680204 1 10 O 0.31759649 0.15964208 0.37963940 1 11 O 0.31733824 0.64910683 0.38003056 1 12 O 0.65098695 0.33780666 0.36798895 2 13 Zn 0.65281901 0.83679834 0.36757384 2 14 Zn 0.98435053 0.33797888 0.36797975 2 15 Zn 0.98265079 0.83701695 0.36666538 2 16 Zn 0.31767686 0.30848854 0.36149442 2 17 Zn 0.31788431 0.82892533 0.36803817 2 18 Zn 0.48448287 0.07877053 0.36765018 2 19 Zn 0.50757189 0.59769885 0.36116147 2 20 Zn 0.15085806 0.07887681 0.36764301 2 21 Zn 0.12980386 0.60338242 0.35962039 2 22 Zn 0.81771013 0.08939106 0.36577774 2 23 Zn 0.81797609 0.58803453 0.36805582 2 24 Zn 0.64836710 0.33162581 0.32448481 1 25 O 0.65044535 0.82779025 0.32344375 1 26 O 0.98677163 0.33165883 0.32450349 1 27 O 0.98464435 0.82800614 0.32310675 1 28 O 0.31771557 0.32932746 0.32135917 1 29 O 0.31761215 0.82915475 0.32478389 1 30 O 0.48320329 0.08088672 0.32330764 1 31 O 0.48236244 0.58179426 0.32108173 1 32 O 0.15230666 0.08080667 0.32332872 1 33 O 0.15062325 0.58352748 0.31984619 1 34 O 0.81763811 0.08136265 0.32232556 1 35 O 0.81514152 0.58010435 0.32379604 1 36 O 0.81764742 0.41205678 0.31028076 2 37 Zn 0.81731564 0.91265868 0.30970020 2 38 Zn 0.14951161 0.41243114 0.30883256 2 39 Zn 0.15105651 0.91298125 0.30978625 2 40 Zn 0.48578473 0.41236948 0.30881098 2 41 Zn 0.48453863 0.91298317 0.30988357 2 42 Zn 0.64992792 0.16362832 0.30927332 2 43 Zn 0.65313402 0.66375953 0.30772384 2 44 Zn 0.31772398 0.16023666 0.30773680 2 45 Zn 0.31787837 0.67069961 0.30736860 2 46 Zn 0.98552588 0.16372188 0.30935492 2 47 Zn 0.97494158 0.66375317 0.30766378 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 0.31504644 0.50106086 0.39116512 4 133 Al superc: Internal auxiliary supercell: 3 x 2 x 1 = 6 superc: Number of atoms, orbitals, and projectors: 798 10806 12516 outcell: Unit cell vectors (Ang): 9.750300 0.000000 0.000000 0.000000 11.258600 0.000000 0.000000 0.000000 48.291120 outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5301.1445 New_DM. Step: 65 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = -0.0000 0.0000 -7.4049 D Electric field for dipole correction = 0.000000 -0.000000 0.002047 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.2047 -117981.2151 -117981.2920 0.0241 -5.0798 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: 2 -117981.2117 -117981.2024 -117981.2793 0.0296 -5.0651 Dipole moment in unit cell = -0.0000 0.0000 -7.4325 D Electric field for dipole correction = 0.000000 -0.000000 0.002054 Ry/Bohr/e siesta: 3 -117981.2051 -117981.2122 -117981.2865 0.0184 -5.0778 Dipole moment in unit cell = -0.0000 0.0000 -7.4002 D Electric field for dipole correction = 0.000000 -0.000000 0.002045 Ry/Bohr/e siesta: 4 -117981.2046 -117981.2112 -117981.2874 0.0151 -5.0813 Dipole moment in unit cell = -0.0000 0.0000 -7.3791 D Electric field for dipole correction = 0.000000 -0.000000 0.002040 Ry/Bohr/e siesta: 5 -117981.2047 -117981.2071 -117981.2840 0.0060 -5.0841 Dipole moment in unit cell = -0.0000 0.0000 -7.4058 D Electric field for dipole correction = 0.000000 -0.000000 0.002047 Ry/Bohr/e siesta: 6 -117981.2049 -117981.2051 -117981.2824 0.0016 -5.0809 Dipole moment in unit cell = -0.0000 0.0000 -7.4016 D Electric field for dipole correction = 0.000000 -0.000000 0.002046 Ry/Bohr/e siesta: 7 -117981.2047 -117981.2050 -117981.2818 0.0011 -5.0813 Dipole moment in unit cell = -0.0000 0.0000 -7.4041 D Electric field for dipole correction = 0.000000 -0.000000 0.002047 Ry/Bohr/e siesta: 8 -117981.2046 -117981.2047 -117981.2816 0.0014 -5.0807 Dipole moment in unit cell = -0.0000 0.0000 -7.4104 D Electric field for dipole correction = 0.000000 -0.000000 0.002048 Ry/Bohr/e siesta: 9 -117981.2046 -117981.2045 -117981.2814 0.0004 -5.0797 Dipole moment in unit cell = -0.0000 0.0000 -7.4112 D Electric field for dipole correction = 0.000000 -0.000000 0.002048 Ry/Bohr/e siesta: E_KS(eV) = -117981.2045 siesta: Atomic forces (eV/Ang): 1 -0.008857 0.002810 -0.008742 2 0.004208 -0.011500 0.054994 3 -0.011355 0.013887 0.002387 4 0.000865 -0.005553 0.007652 5 -0.006804 -0.001862 -0.001077 6 -0.019309 0.010872 0.026617 7 0.008634 0.002284 0.018618 8 -0.004323 0.011959 0.053781 9 -0.079608 -0.035368 -0.028832 10 0.001934 0.017430 0.026584 11 0.010868 0.001430 0.001415 12 -0.003309 -0.019092 0.013289 13 0.002159 -0.006126 0.003519 14 -0.014858 -0.018144 -0.032898 15 -0.015845 0.002921 0.001442 16 -0.016970 0.005986 0.071398 17 0.005545 -0.019786 0.021346 18 0.009572 0.000173 -0.008374 19 0.006405 0.002503 -0.005832 20 -0.040534 -0.036728 0.013790 21 -0.001914 -0.038362 -0.007308 22 -0.013941 0.020967 -0.008122 23 -0.000318 0.010664 0.009903 24 -0.016527 0.017326 -0.011119 25 0.003837 -0.004802 0.018468 26 -0.001298 0.010933 0.032613 27 -0.008700 0.026674 -0.004364 28 -0.002568 -0.000013 0.021353 29 -0.012926 0.000623 0.019273 30 0.006104 -0.075874 -0.024388 31 0.007944 -0.005944 0.003367 32 0.020697 -0.006051 0.019356 33 -0.013686 -0.006942 -0.004011 34 -0.025247 -0.019146 0.001442 35 0.001636 0.007129 -0.014451 36 0.002552 -0.002716 0.006697 37 -0.002694 0.016087 -0.007698 38 -0.008332 0.000480 0.007804 39 -0.002214 0.007164 -0.006968 40 0.013243 -0.007343 0.015520 41 0.004073 0.005862 -0.011612 42 -0.013684 -0.007804 0.019242 43 0.002658 0.017794 0.005368 44 0.002475 0.013878 0.009479 45 -0.004641 0.005697 -0.001318 46 0.001167 -0.012600 -0.007784 47 -0.001644 0.002513 -0.005021 48 -0.003372 0.006163 -0.003313 49 -0.002131 0.008917 0.574351 50 -0.009153 -0.074587 0.299711 51 0.008278 -0.004807 0.053833 52 0.060163 -0.047904 0.400258 53 -0.000109 0.020506 0.073691 54 -0.051905 -0.062727 0.428870 55 -0.047940 0.049011 0.566243 56 0.011520 -0.007468 0.213340 57 0.040966 0.041425 0.500795 58 -0.067101 -0.007532 0.064207 59 0.000996 0.005814 0.180256 60 0.032731 0.058247 0.020964 61 -0.010884 0.039769 0.127074 62 -0.006576 -0.064436 -0.041542 63 0.077498 0.017945 0.045643 64 0.007420 -0.017977 -0.010256 65 -0.058006 0.014556 0.049776 66 -0.009554 -0.021059 0.058216 67 -0.015275 -0.029279 -0.094265 68 -0.001461 0.056896 -0.155389 69 -0.033273 -0.076619 -0.073470 70 -0.016788 0.048892 -0.072180 71 0.050981 -0.079839 -0.084415 72 0.023761 0.064766 -0.084537 73 0.001092 -0.001534 -0.054299 74 -0.003768 0.015916 -0.015007 75 -0.007293 0.001030 -0.033408 76 0.000043 0.014303 0.003338 77 0.010646 0.000721 -0.038061 78 0.006469 0.015366 -0.006497 79 0.002546 0.004998 0.020813 80 0.000513 -0.011283 0.016065 81 0.004529 0.012551 -0.009447 82 0.006018 -0.011999 0.015227 83 -0.004289 0.013065 -0.000162 84 -0.004502 -0.016135 0.024272 85 -0.005225 0.035427 0.101173 86 -0.002495 0.038038 0.078371 87 -0.002477 0.036135 0.091807 88 -0.004080 0.040536 0.079032 89 0.005671 0.032852 0.108099 90 0.003694 0.036967 0.082212 91 -0.007599 -0.025908 -0.100204 92 -0.001570 -0.011372 -0.109358 93 0.001507 -0.028249 -0.100839 94 0.001830 -0.007624 -0.105532 95 0.005127 -0.028321 -0.110464 96 -0.000838 -0.006255 -0.106354 97 0.000317 0.023304 0.155249 98 0.001169 0.020170 0.159877 99 0.001263 0.022665 0.152377 100 0.000996 0.021042 0.159215 101 -0.001060 0.021687 0.152504 102 -0.000690 0.020631 0.159896 103 0.001957 -0.015028 0.013824 104 0.001940 -0.021219 0.015489 105 -0.002587 -0.014771 0.014941 106 -0.001228 -0.019331 0.014189 107 0.001045 -0.013670 0.016034 108 0.000450 -0.018591 0.017414 109 0.001276 -0.169884 -0.168346 110 0.000678 -0.169669 -0.172031 111 -0.001487 -0.168988 -0.168561 112 -0.000754 -0.169037 -0.171513 113 -0.000857 -0.167947 -0.168347 114 -0.000859 -0.170624 -0.171493 115 -0.001610 0.067829 -0.202051 116 -0.001723 0.071472 -0.203529 117 0.000880 0.067565 -0.201055 118 -0.000008 0.069639 -0.204624 119 0.000417 0.065601 -0.204430 120 -0.000125 0.070809 -0.203284 121 -0.000534 0.067506 -0.342155 122 -0.000365 0.066268 -0.338940 123 -0.000010 0.068475 -0.337065 124 0.000241 0.067218 -0.335823 125 0.000420 0.066922 -0.350096 126 0.000332 0.064910 -0.350293 127 -0.000077 -0.029893 -0.205297 128 -0.000012 -0.030574 -0.207544 129 0.000029 -0.030750 -0.210245 130 -0.000039 -0.031054 -0.209721 131 0.000059 -0.028761 -0.196993 132 -0.000017 -0.028968 -0.195932 133 0.088716 0.049725 0.012427 ---------------------------------------- Tot -0.161049 -0.323129 -1.300496 ---------------------------------------- Max 0.574351 Res 0.094289 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.088716 constrained Stress-tensor-Voigt (kbar): -19.55 -19.06 -9.62 -0.11 -0.46 0.04 (Free)E + p*V (eV/cell) -117928.0849 Target enthalpy (eV/cell) -117981.2813 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.756 1.815 -0.020 1.732 1.746 1.732 -0.095 -0.084 -0.100 0.007 0.004 0.004 0.006 0.008 2 6.752 1.846 -0.027 1.661 1.909 1.624 -0.078 -0.139 -0.073 0.007 0.006 0.004 0.006 0.006 3 6.739 1.847 -0.026 1.643 1.895 1.640 -0.075 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 4 6.750 1.865 -0.033 1.639 1.863 1.668 -0.077 -0.132 -0.074 0.006 0.007 0.006 0.007 0.006 5 6.739 1.847 -0.026 1.643 1.895 1.641 -0.074 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 6 6.750 1.864 -0.033 1.633 1.867 1.670 -0.076 -0.132 -0.074 0.006 0.007 0.006 0.007 0.006 7 6.753 1.846 -0.027 1.628 1.912 1.658 -0.076 -0.141 -0.075 0.007 0.006 0.004 0.006 0.006 8 6.741 1.846 -0.026 1.631 1.897 1.650 -0.076 -0.136 -0.075 0.007 0.006 0.004 0.006 0.007 9 6.760 1.815 -0.020 1.735 1.744 1.739 -0.095 -0.083 -0.102 0.007 0.004 0.003 0.006 0.008 10 6.750 1.846 -0.027 1.662 1.905 1.624 -0.078 -0.139 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.746 1.864 -0.033 1.660 1.872 1.632 -0.071 -0.133 -0.078 0.006 0.006 0.005 0.007 0.007 12 6.771 1.817 -0.023 1.746 1.749 1.741 -0.107 -0.086 -0.095 0.008 0.007 0.004 0.004 0.006 25 6.796 1.858 -0.040 1.759 1.742 1.749 -0.102 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 26 6.790 1.859 -0.039 1.745 1.753 1.742 -0.098 -0.107 -0.098 0.006 0.007 0.006 0.008 0.006 27 6.797 1.858 -0.040 1.759 1.744 1.748 -0.102 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.795 1.859 -0.040 1.750 1.755 1.746 -0.100 -0.108 -0.099 0.006 0.008 0.006 0.008 0.006 29 6.833 1.859 -0.046 1.784 1.749 1.771 -0.111 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.798 1.858 -0.040 1.757 1.739 1.757 -0.099 -0.105 -0.102 0.006 0.007 0.006 0.008 0.007 31 6.792 1.859 -0.040 1.752 1.752 1.739 -0.099 -0.107 -0.096 0.006 0.008 0.006 0.007 0.006 32 6.824 1.859 -0.045 1.773 1.742 1.777 -0.107 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.791 1.859 -0.040 1.752 1.751 1.739 -0.099 -0.107 -0.097 0.006 0.008 0.006 0.007 0.006 34 6.826 1.861 -0.046 1.775 1.743 1.775 -0.108 -0.101 -0.109 0.007 0.008 0.006 0.008 0.007 35 6.801 1.860 -0.042 1.755 1.752 1.750 -0.101 -0.108 -0.099 0.007 0.008 0.005 0.008 0.006 36 6.792 1.859 -0.040 1.741 1.756 1.746 -0.098 -0.107 -0.098 0.006 0.008 0.006 0.007 0.006 49 6.814 1.855 -0.041 1.761 1.753 1.762 -0.102 -0.105 -0.103 0.007 0.008 0.006 0.007 0.006 50 6.818 1.855 -0.041 1.768 1.751 1.763 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 51 6.829 1.854 -0.042 1.772 1.761 1.768 -0.106 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.817 1.855 -0.041 1.767 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.829 1.854 -0.042 1.771 1.761 1.769 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 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 55 6.812 1.856 -0.041 1.757 1.758 1.759 -0.101 -0.108 -0.101 0.007 0.008 0.006 0.008 0.007 56 6.825 1.856 -0.043 1.767 1.760 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.812 1.856 -0.041 1.758 1.756 1.760 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.826 1.856 -0.043 1.767 1.761 1.768 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.825 1.856 -0.043 1.767 1.761 1.765 -0.105 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 60 6.831 1.855 -0.043 1.768 1.763 1.772 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.160 0.361 0.222 1.970 1.979 1.970 1.980 1.961 0.009 0.007 0.009 0.006 0.009 0.232 0.231 0.214 14 11.136 0.314 0.257 1.954 1.974 1.964 1.973 1.949 0.010 0.009 0.011 0.010 0.011 0.230 0.236 0.233 15 11.156 0.359 0.221 1.970 1.979 1.969 1.980 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.231 0.215 16 11.136 0.307 0.261 1.955 1.974 1.964 1.972 1.950 0.010 0.009 0.011 0.010 0.011 0.231 0.237 0.235 17 11.148 0.300 0.295 1.979 1.967 1.969 1.982 1.968 0.006 0.007 0.009 0.006 0.004 0.223 0.231 0.201 18 11.144 0.331 0.237 1.957 1.981 1.969 1.976 1.969 0.008 0.006 0.010 0.008 0.009 0.205 0.234 0.244 19 11.144 0.327 0.247 1.949 1.975 1.965 1.976 1.960 0.010 0.009 0.011 0.008 0.011 0.234 0.234 0.229 20 11.152 0.294 0.301 1.971 1.977 1.969 1.970 1.976 0.004 0.007 0.009 0.007 0.006 0.210 0.231 0.220 21 11.144 0.327 0.247 1.949 1.975 1.965 1.976 1.959 0.010 0.009 0.011 0.008 0.011 0.234 0.234 0.229 22 11.154 0.293 0.305 1.972 1.977 1.967 1.970 1.976 0.004 0.007 0.009 0.007 0.006 0.208 0.230 0.222 23 11.131 0.319 0.249 1.955 1.973 1.961 1.974 1.954 0.011 0.009 0.011 0.009 0.011 0.230 0.234 0.231 24 11.162 0.328 0.251 1.965 1.975 1.969 1.977 1.950 0.009 0.008 0.010 0.007 0.009 0.234 0.236 0.236 37 11.201 0.390 0.208 1.976 1.979 1.974 1.979 1.973 0.006 0.005 0.007 0.006 0.006 0.231 0.225 0.235 38 11.183 0.364 0.221 1.974 1.979 1.972 1.979 1.974 0.006 0.005 0.008 0.005 0.006 0.233 0.224 0.232 39 11.164 0.335 0.235 1.975 1.979 1.973 1.979 1.974 0.006 0.005 0.006 0.005 0.006 0.228 0.227 0.231 40 11.192 0.376 0.216 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.231 41 11.165 0.334 0.236 1.975 1.979 1.973 1.979 1.974 0.006 0.005 0.006 0.005 0.006 0.228 0.228 0.231 42 11.194 0.378 0.215 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.236 0.225 0.232 43 11.195 0.385 0.211 1.974 1.979 1.974 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.230 0.223 0.235 44 11.190 0.347 0.235 1.976 1.978 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.235 0.231 0.234 45 11.182 0.347 0.233 1.975 1.979 1.973 1.978 1.976 0.006 0.005 0.007 0.006 0.006 0.228 0.229 0.237 46 11.167 0.330 0.239 1.975 1.978 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.232 0.228 0.229 47 11.193 0.383 0.212 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 48 11.184 0.339 0.239 1.975 1.979 1.972 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.233 0.232 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 11.173 0.326 0.241 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.232 0.232 63 11.170 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.230 0.233 64 11.162 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.228 0.232 65 11.171 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 0.230 0.233 66 11.159 0.317 0.243 1.976 1.980 1.974 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.226 0.231 67 11.167 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.227 0.229 68 11.178 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.231 0.231 69 11.176 0.345 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.229 70 11.173 0.342 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.229 0.231 71 11.176 0.344 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.229 72 11.173 0.343 0.230 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.229 0.231 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 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 0.503 0.035 0.202 0.233 0.209 0.115 0.073 0.112 0.139 0.104 0.071 0.106 0.142 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 24. Mean atomic displacement = 0.0039 * Maximum dynamic memory allocated = 1421 MB siesta: ============================== Begin CG move = 65 ============================== outcoor: Atomic coordinates (fractional): 0.46440075 0.42786491 0.38020235 1 1 O 0.48298385 0.91237281 0.37730157 1 2 O 0.98744693 0.17013178 0.37591040 1 3 O 0.98245418 0.67225254 0.37915103 1 4 O 0.64800366 0.17002575 0.37591515 1 5 O 0.65391511 0.67185434 0.37990942 1 6 O 0.81737043 0.42090871 0.37779718 1 7 O 0.81818430 0.92313644 0.37532700 1 8 O 0.16853633 0.42875537 0.37895593 1 9 O 0.15211107 0.91203433 0.37689636 1 10 O 0.31756672 0.15949745 0.37973396 1 11 O 0.31729958 0.64918398 0.38006960 1 12 O 0.65087989 0.33783984 0.36800285 2 13 Zn 0.65284566 0.83678070 0.36772483 2 14 Zn 0.98431541 0.33796292 0.36797417 2 15 Zn 0.98260404 0.83701348 0.36685049 2 16 Zn 0.31771397 0.30831537 0.36154936 2 17 Zn 0.31798265 0.82904581 0.36804921 2 18 Zn 0.48443143 0.07872948 0.36764766 2 19 Zn 0.50729453 0.59768840 0.36117493 2 20 Zn 0.15086222 0.07887509 0.36762820 2 21 Zn 0.12959000 0.60337729 0.35962459 2 22 Zn 0.81771891 0.08951600 0.36579365 2 23 Zn 0.81778038 0.58794536 0.36806309 2 24 Zn 0.64827210 0.33171034 0.32449245 1 25 O 0.65046132 0.82788166 0.32359960 1 26 O 0.98680451 0.33188615 0.32450591 1 27 O 0.98460546 0.82808769 0.32318200 1 28 O 0.31761867 0.32927675 0.32141539 1 29 O 0.31764976 0.82879175 0.32476261 1 30 O 0.48323631 0.08093785 0.32329582 1 31 O 0.48246963 0.58182023 0.32111042 1 32 O 0.15222338 0.08086601 0.32329762 1 33 O 0.15045321 0.58355257 0.31988805 1 34 O 0.81768964 0.08147012 0.32235056 1 35 O 0.81501572 0.58004703 0.32383225 1 36 O 0.81759929 0.41206806 0.31027050 2 37 Zn 0.81718618 0.91268473 0.30973820 2 38 Zn 0.14953102 0.41257846 0.30884917 2 39 Zn 0.15108364 0.91295316 0.30978994 2 40 Zn 0.48571316 0.41245434 0.30880823 2 41 Zn 0.48456871 0.91292063 0.30990564 2 42 Zn 0.64998550 0.16377476 0.30928573 2 43 Zn 0.65312435 0.66397724 0.30775972 2 44 Zn 0.31768851 0.16030017 0.30772690 2 45 Zn 0.31789115 0.67062114 0.30739077 2 46 Zn 0.98548616 0.16380179 0.30935211 2 47 Zn 0.97485381 0.66381776 0.30769291 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 0.31518882 0.50126984 0.39115020 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 -7.4040 D Electric field for dipole correction = 0.000000 -0.000000 0.002046 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.2080 -117981.1589 -117981.2357 0.0134 -5.0857 Dipole moment in unit cell = -0.0000 0.0000 -7.4337 D Electric field for dipole correction = 0.000000 -0.000000 0.002055 Ry/Bohr/e siesta: 2 -117981.4004 -117981.1949 -117981.2718 0.7055 -4.9913 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: 3 -117981.2075 -117981.1610 -117981.2389 0.0050 -5.0847 Dipole moment in unit cell = -0.0000 0.0000 -7.4064 D Electric field for dipole correction = 0.000000 -0.000000 0.002047 Ry/Bohr/e siesta: 4 -117981.2074 -117981.1623 -117981.2391 0.0047 -5.0838 Dipole moment in unit cell = -0.0000 0.0000 -7.4225 D Electric field for dipole correction = 0.000000 -0.000000 0.002052 Ry/Bohr/e siesta: 5 -117981.2071 -117981.1669 -117981.2436 0.0039 -5.0810 Dipole moment in unit cell = -0.0000 0.0000 -7.4247 D Electric field for dipole correction = 0.000000 -0.000000 0.002052 Ry/Bohr/e siesta: 6 -117981.2069 -117981.1689 -117981.2457 0.0036 -5.0804 Dipole moment in unit cell = -0.0000 0.0000 -7.4169 D Electric field for dipole correction = 0.000000 -0.000000 0.002050 Ry/Bohr/e siesta: 7 -117981.2067 -117981.1759 -117981.2527 0.0026 -5.0807 Dipole moment in unit cell = -0.0000 0.0000 -7.4243 D Electric field for dipole correction = 0.000000 -0.000000 0.002052 Ry/Bohr/e siesta: 8 -117981.2068 -117981.1827 -117981.2597 0.0018 -5.0796 Dipole moment in unit cell = -0.0000 0.0000 -7.4261 D Electric field for dipole correction = 0.000000 -0.000000 0.002053 Ry/Bohr/e siesta: 9 -117981.2070 -117981.1882 -117981.2650 0.0016 -5.0795 Dipole moment in unit cell = -0.0000 0.0000 -7.4127 D Electric field for dipole correction = 0.000000 -0.000000 0.002049 Ry/Bohr/e siesta: 10 -117981.2068 -117981.1963 -117981.2729 0.0008 -5.0814 Dipole moment in unit cell = -0.0000 0.0000 -7.4112 D Electric field for dipole correction = 0.000000 -0.000000 0.002048 Ry/Bohr/e siesta: 11 -117981.2068 -117981.1976 -117981.2744 0.0008 -5.0816 Dipole moment in unit cell = -0.0000 0.0000 -7.4131 D Electric field for dipole correction = 0.000000 -0.000000 0.002049 Ry/Bohr/e siesta: 12 -117981.2069 -117981.2014 -117981.2782 0.0013 -5.0815 Dipole moment in unit cell = -0.0000 0.0000 -7.4142 D Electric field for dipole correction = 0.000000 -0.000000 0.002049 Ry/Bohr/e siesta: 13 -117981.2069 -117981.2046 -117981.2815 0.0005 -5.0813 Dipole moment in unit cell = -0.0000 0.0000 -7.4192 D Electric field for dipole correction = 0.000000 -0.000000 0.002051 Ry/Bohr/e siesta: E_KS(eV) = -117981.2053 siesta: Atomic forces (eV/Ang): 1 0.009016 -0.005363 -0.003849 2 -0.004416 -0.018749 0.056271 3 -0.009820 -0.007456 0.002073 4 -0.009618 -0.009323 0.019762 5 -0.013152 -0.006269 0.001371 6 -0.013430 0.013071 0.020518 7 0.002571 0.016624 0.023592 8 -0.029977 0.001559 0.058400 9 0.027996 0.032172 0.005681 10 0.032197 0.012156 0.023003 11 0.012472 0.001475 -0.006073 12 -0.007787 0.009377 -0.000005 13 0.006210 -0.009330 -0.005164 14 -0.003011 -0.003500 -0.073946 15 -0.007679 0.014959 -0.002599 16 -0.016698 0.016918 0.097020 17 -0.006151 -0.016798 0.002422 18 -0.011972 -0.000871 -0.009020 19 0.009770 0.007042 -0.002684 20 -0.007943 -0.015444 0.006667 21 -0.001869 -0.038912 -0.000808 22 0.005789 0.012744 0.003690 23 0.002159 -0.007234 0.004701 24 -0.003943 0.035675 -0.006713 25 0.007571 -0.002427 0.014802 26 -0.007506 0.006505 0.009177 27 -0.020021 0.007680 -0.012163 28 -0.002195 -0.001501 0.025522 29 0.000670 0.012731 0.003983 30 0.004285 -0.015033 0.002803 31 0.001384 -0.015370 0.006965 32 0.010771 -0.004974 0.006506 33 -0.003381 -0.016833 0.005001 34 -0.007368 -0.009199 -0.024335 35 -0.006129 0.000008 -0.016976 36 0.005332 0.008588 -0.004645 37 -0.001245 0.014597 -0.002809 38 0.013754 -0.004260 -0.000982 39 0.006726 -0.022410 -0.008495 40 0.001895 -0.011353 0.023288 41 -0.002685 -0.017616 -0.003738 42 -0.011141 -0.000726 0.018581 43 -0.001805 0.004173 0.000530 44 0.008721 -0.001191 0.000420 45 0.002326 0.004983 0.002325 46 -0.005728 -0.037749 -0.036549 47 0.001634 0.011977 -0.004169 48 -0.005433 0.016317 -0.007881 49 -0.003467 0.009481 0.572569 50 -0.010976 -0.075132 0.313444 51 0.009477 -0.004518 0.058881 52 0.061066 -0.048192 0.402547 53 -0.000498 0.020755 0.075176 54 -0.051040 -0.064338 0.438251 55 -0.047988 0.050509 0.567859 56 0.011215 -0.006323 0.228229 57 0.040843 0.042429 0.499630 58 -0.068112 -0.008078 0.075133 59 0.001255 0.006650 0.177165 60 0.032722 0.055977 0.028449 61 -0.011458 0.039783 0.128369 62 -0.005817 -0.063013 -0.039799 63 0.078602 0.017921 0.047358 64 0.006460 -0.016129 -0.009466 65 -0.058547 0.014237 0.050477 66 -0.009276 -0.020144 0.059495 67 -0.016671 -0.029472 -0.094742 68 -0.001599 0.055472 -0.153581 69 -0.032228 -0.076821 -0.072584 70 -0.017025 0.048627 -0.069733 71 0.051187 -0.081343 -0.084867 72 0.024019 0.065477 -0.085555 73 0.001093 -0.001743 -0.054414 74 -0.004054 0.015811 -0.014686 75 -0.007302 0.000948 -0.033356 76 0.000508 0.014113 0.003432 77 0.010632 0.000735 -0.038075 78 0.006266 0.015350 -0.006984 79 0.002711 0.005048 0.020848 80 0.000661 -0.011232 0.015869 81 0.004498 0.012716 -0.009347 82 0.005810 -0.011955 0.015151 83 -0.004465 0.013421 0.000136 84 -0.004430 -0.016185 0.024092 85 -0.005262 0.035349 0.101210 86 -0.002257 0.038062 0.078404 87 -0.002465 0.036099 0.091815 88 -0.004253 0.040599 0.079233 89 0.005688 0.032720 0.108191 90 0.003629 0.037127 0.082070 91 -0.007591 -0.025718 -0.100161 92 -0.001533 -0.011502 -0.109242 93 0.001578 -0.028207 -0.100970 94 0.001827 -0.007685 -0.105517 95 0.005052 -0.028216 -0.110637 96 -0.000879 -0.006339 -0.106301 97 0.000310 0.023326 0.155197 98 0.001200 0.020142 0.159798 99 0.001255 0.022713 0.152329 100 0.000944 0.021032 0.159159 101 -0.001068 0.021724 0.152504 102 -0.000695 0.020610 0.159851 103 0.001952 -0.015045 0.013870 104 0.001937 -0.021185 0.015379 105 -0.002582 -0.014783 0.014943 106 -0.001213 -0.019303 0.014074 107 0.001052 -0.013691 0.016019 108 0.000437 -0.018550 0.017327 109 0.001264 -0.169959 -0.168333 110 0.000659 -0.169669 -0.172030 111 -0.001487 -0.169046 -0.168543 112 -0.000741 -0.169039 -0.171478 113 -0.000849 -0.168016 -0.168341 114 -0.000856 -0.170612 -0.171499 115 -0.001589 0.067842 -0.202044 116 -0.001720 0.071507 -0.203515 117 0.000869 0.067569 -0.201063 118 -0.000012 0.069677 -0.204615 119 0.000407 0.065610 -0.204417 120 -0.000124 0.070834 -0.203257 121 -0.000530 0.067454 -0.342481 122 -0.000369 0.066201 -0.339261 123 -0.000019 0.068414 -0.337392 124 0.000247 0.067148 -0.336154 125 0.000420 0.066861 -0.350431 126 0.000333 0.064858 -0.350623 127 -0.000077 -0.029839 -0.204888 128 -0.000011 -0.030517 -0.207139 129 0.000030 -0.030695 -0.209836 130 -0.000039 -0.030996 -0.209314 131 0.000058 -0.028707 -0.196584 132 -0.000018 -0.028911 -0.195526 133 -0.031850 -0.037172 0.000551 ---------------------------------------- Tot -0.093723 -0.347636 -1.332833 ---------------------------------------- Max 0.572569 Res 0.094474 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.097020 constrained Stress-tensor-Voigt (kbar): -19.46 -19.04 -9.55 -0.09 -0.45 0.07 (Free)E + p*V (eV/cell) -117928.2866 Target enthalpy (eV/cell) -117981.2821 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 1.816 -0.020 1.732 1.747 1.733 -0.095 -0.084 -0.101 0.007 0.005 0.004 0.006 0.008 2 6.751 1.846 -0.027 1.661 1.909 1.623 -0.078 -0.139 -0.073 0.007 0.006 0.004 0.006 0.006 3 6.739 1.847 -0.026 1.643 1.895 1.641 -0.074 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 4 6.751 1.864 -0.033 1.639 1.864 1.668 -0.078 -0.132 -0.074 0.006 0.007 0.006 0.007 0.006 5 6.739 1.847 -0.026 1.642 1.895 1.641 -0.074 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 6 6.750 1.864 -0.033 1.634 1.867 1.669 -0.077 -0.132 -0.074 0.006 0.007 0.006 0.006 0.006 7 6.753 1.846 -0.027 1.628 1.912 1.658 -0.076 -0.141 -0.075 0.007 0.006 0.004 0.006 0.006 8 6.740 1.846 -0.025 1.631 1.897 1.649 -0.076 -0.136 -0.075 0.007 0.006 0.004 0.006 0.007 9 6.758 1.815 -0.020 1.734 1.744 1.736 -0.095 -0.083 -0.101 0.007 0.004 0.003 0.006 0.008 10 6.750 1.846 -0.027 1.662 1.905 1.623 -0.078 -0.139 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.745 1.865 -0.033 1.660 1.871 1.632 -0.071 -0.132 -0.078 0.006 0.006 0.005 0.007 0.007 12 6.772 1.817 -0.023 1.747 1.749 1.741 -0.107 -0.086 -0.095 0.009 0.007 0.004 0.004 0.006 25 6.796 1.858 -0.040 1.759 1.741 1.749 -0.102 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 26 6.789 1.859 -0.039 1.745 1.752 1.742 -0.098 -0.107 -0.098 0.006 0.007 0.006 0.008 0.006 27 6.797 1.858 -0.040 1.759 1.744 1.748 -0.102 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.794 1.859 -0.040 1.749 1.754 1.745 -0.100 -0.108 -0.099 0.006 0.007 0.006 0.008 0.006 29 6.833 1.859 -0.046 1.784 1.749 1.772 -0.111 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.798 1.858 -0.040 1.757 1.740 1.757 -0.099 -0.105 -0.102 0.006 0.007 0.006 0.008 0.007 31 6.791 1.859 -0.040 1.751 1.752 1.739 -0.099 -0.107 -0.096 0.006 0.008 0.006 0.007 0.006 32 6.824 1.859 -0.045 1.773 1.742 1.777 -0.107 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.791 1.859 -0.040 1.752 1.751 1.739 -0.099 -0.107 -0.097 0.006 0.008 0.006 0.007 0.006 34 6.826 1.861 -0.046 1.775 1.743 1.776 -0.108 -0.100 -0.109 0.007 0.008 0.006 0.008 0.007 35 6.801 1.860 -0.042 1.755 1.752 1.750 -0.101 -0.108 -0.099 0.007 0.008 0.005 0.008 0.006 36 6.792 1.859 -0.040 1.741 1.755 1.747 -0.098 -0.107 -0.098 0.006 0.008 0.006 0.007 0.006 49 6.814 1.855 -0.041 1.761 1.753 1.762 -0.102 -0.105 -0.103 0.007 0.008 0.006 0.007 0.006 50 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 51 6.829 1.854 -0.042 1.771 1.761 1.767 -0.106 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.817 1.855 -0.041 1.767 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.829 1.854 -0.042 1.771 1.760 1.769 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 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 55 6.812 1.856 -0.041 1.757 1.758 1.759 -0.101 -0.108 -0.101 0.007 0.008 0.006 0.008 0.007 56 6.825 1.856 -0.043 1.766 1.760 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.812 1.856 -0.041 1.758 1.756 1.760 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.826 1.856 -0.043 1.767 1.760 1.768 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.825 1.856 -0.043 1.767 1.761 1.765 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.831 1.855 -0.043 1.768 1.763 1.772 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.160 0.361 0.222 1.970 1.979 1.970 1.980 1.961 0.009 0.007 0.009 0.006 0.009 0.232 0.231 0.214 14 11.136 0.315 0.257 1.954 1.974 1.964 1.974 1.949 0.010 0.009 0.011 0.010 0.011 0.230 0.236 0.233 15 11.155 0.358 0.221 1.969 1.979 1.969 1.980 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.231 0.215 16 11.136 0.307 0.261 1.955 1.974 1.964 1.972 1.950 0.010 0.009 0.011 0.010 0.011 0.231 0.237 0.235 17 11.148 0.300 0.295 1.979 1.967 1.969 1.982 1.968 0.006 0.007 0.009 0.006 0.004 0.223 0.231 0.201 18 11.145 0.333 0.236 1.957 1.981 1.969 1.976 1.969 0.008 0.006 0.010 0.008 0.009 0.205 0.234 0.244 19 11.145 0.328 0.247 1.950 1.974 1.965 1.976 1.960 0.010 0.009 0.011 0.008 0.010 0.234 0.234 0.229 20 11.152 0.293 0.302 1.971 1.977 1.969 1.970 1.976 0.004 0.007 0.009 0.007 0.006 0.210 0.231 0.220 21 11.145 0.328 0.247 1.949 1.975 1.965 1.976 1.959 0.010 0.009 0.011 0.008 0.011 0.234 0.234 0.229 22 11.153 0.293 0.305 1.972 1.977 1.967 1.970 1.976 0.004 0.007 0.009 0.007 0.006 0.208 0.230 0.222 23 11.131 0.318 0.249 1.955 1.973 1.961 1.974 1.954 0.011 0.009 0.011 0.009 0.011 0.230 0.234 0.231 24 11.162 0.328 0.251 1.965 1.975 1.969 1.977 1.950 0.009 0.008 0.010 0.007 0.009 0.234 0.236 0.236 37 11.201 0.390 0.208 1.976 1.979 1.974 1.979 1.973 0.006 0.005 0.007 0.006 0.006 0.231 0.225 0.235 38 11.184 0.366 0.220 1.974 1.979 1.972 1.979 1.974 0.006 0.005 0.008 0.005 0.006 0.233 0.224 0.232 39 11.164 0.334 0.235 1.975 1.979 1.973 1.979 1.974 0.006 0.005 0.006 0.005 0.006 0.228 0.227 0.231 40 11.192 0.377 0.215 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.231 41 11.166 0.334 0.235 1.975 1.979 1.973 1.979 1.974 0.006 0.005 0.006 0.005 0.006 0.228 0.227 0.231 42 11.196 0.380 0.214 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.236 0.225 0.232 43 11.195 0.385 0.211 1.974 1.979 1.974 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.230 0.223 0.235 44 11.190 0.348 0.234 1.976 1.978 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.235 0.231 0.234 45 11.182 0.347 0.233 1.975 1.979 1.973 1.978 1.976 0.006 0.005 0.007 0.006 0.006 0.228 0.229 0.237 46 11.166 0.330 0.239 1.975 1.978 1.973 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.228 0.229 47 11.193 0.383 0.212 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 48 11.185 0.341 0.239 1.975 1.979 1.972 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.234 0.232 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 11.173 0.326 0.241 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.232 0.232 63 11.170 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.230 0.233 64 11.162 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.228 0.232 65 11.170 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.230 0.233 66 11.159 0.318 0.243 1.976 1.980 1.974 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.226 0.231 67 11.167 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.227 0.229 68 11.178 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.231 0.231 69 11.176 0.345 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.229 70 11.173 0.342 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.229 0.231 71 11.176 0.344 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.229 72 11.174 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 0.229 0.231 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 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 0.504 0.035 0.201 0.233 0.209 0.115 0.073 0.112 0.139 0.104 0.071 0.106 0.141 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1422 MB siesta: ============================== Begin CG move = 66 ============================== outcoor: Atomic coordinates (fractional): 0.46418469 0.42790804 0.38017164 1 1 O 0.48303491 0.91251794 0.37757034 1 2 O 0.98753648 0.17030669 0.37591325 1 3 O 0.98222094 0.67209047 0.37916984 1 4 O 0.64794381 0.17010181 0.37589051 1 5 O 0.65353087 0.67159711 0.37999213 1 6 O 0.81731315 0.42069123 0.37777108 1 7 O 0.81836786 0.92348302 0.37554087 1 8 O 0.16820340 0.42853261 0.37881386 1 9 O 0.15199152 0.91212493 0.37704726 1 10 O 0.31751910 0.15926605 0.37988526 1 11 O 0.31723772 0.64930742 0.38013206 1 12 O 0.65070860 0.33789293 0.36802508 2 13 Zn 0.65288830 0.83675247 0.36796642 2 14 Zn 0.98425921 0.33793739 0.36796524 2 15 Zn 0.98252922 0.83700793 0.36714668 2 16 Zn 0.31777334 0.30803830 0.36163727 2 17 Zn 0.31814000 0.82923857 0.36806688 2 18 Zn 0.48434913 0.07866380 0.36764364 2 19 Zn 0.50685075 0.59767167 0.36119648 2 20 Zn 0.15086887 0.07887234 0.36760449 2 21 Zn 0.12924782 0.60336907 0.35963131 2 22 Zn 0.81773296 0.08971589 0.36581911 2 23 Zn 0.81746726 0.58780271 0.36807473 2 24 Zn 0.64812010 0.33184558 0.32450468 1 25 O 0.65048689 0.82802791 0.32384896 1 26 O 0.98685714 0.33224986 0.32450979 1 27 O 0.98454322 0.82821817 0.32330240 1 28 O 0.31746362 0.32919563 0.32150535 1 29 O 0.31770994 0.82821095 0.32472856 1 30 O 0.48328914 0.08101965 0.32327691 1 31 O 0.48264114 0.58186177 0.32115632 1 32 O 0.15209012 0.08096095 0.32324786 1 33 O 0.15018116 0.58359271 0.31995502 1 34 O 0.81777208 0.08164206 0.32239056 1 35 O 0.81481442 0.57995531 0.32389019 1 36 O 0.81752228 0.41208610 0.31025409 2 37 Zn 0.81697905 0.91272641 0.30979899 2 38 Zn 0.14956207 0.41281416 0.30887574 2 39 Zn 0.15112705 0.91290821 0.30979584 2 40 Zn 0.48559866 0.41259012 0.30880383 2 41 Zn 0.48461685 0.91282057 0.30994094 2 42 Zn 0.65007761 0.16400906 0.30930558 2 43 Zn 0.65310888 0.66432557 0.30781715 2 44 Zn 0.31763175 0.16040177 0.30771106 2 45 Zn 0.31791160 0.67049558 0.30742624 2 46 Zn 0.98542261 0.16392964 0.30934761 2 47 Zn 0.97471338 0.66392110 0.30773952 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 0.31541663 0.50160422 0.39112632 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 -7.3985 D Electric field for dipole correction = 0.000000 -0.000000 0.002045 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.2074 -117981.1268 -117981.2036 0.0216 -5.0908 Dipole moment in unit cell = -0.0000 0.0000 -7.7181 D Electric field for dipole correction = 0.000000 -0.000000 0.002133 Ry/Bohr/e siesta: 2 -117981.6879 -117981.1716 -117981.2490 1.1568 -4.8756 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 -117981.2061 -117981.1298 -117981.1879 0.0211 -5.0885 Dipole moment in unit cell = -0.0000 0.0000 -7.4174 D Electric field for dipole correction = 0.000000 -0.000000 0.002050 Ry/Bohr/e siesta: 4 -117981.2059 -117981.1322 -117981.2089 0.0206 -5.0866 Dipole moment in unit cell = -0.0000 0.0000 -7.4306 D Electric field for dipole correction = 0.000000 -0.000000 0.002054 Ry/Bohr/e siesta: 5 -117981.2051 -117981.1390 -117981.2156 0.0182 -5.0836 Dipole moment in unit cell = -0.0000 0.0000 -7.4391 D Electric field for dipole correction = 0.000000 -0.000000 0.002056 Ry/Bohr/e siesta: 6 -117981.2046 -117981.1448 -117981.2216 0.0162 -5.0816 Dipole moment in unit cell = -0.0000 0.0000 -7.4447 D Electric field for dipole correction = 0.000000 -0.000000 0.002058 Ry/Bohr/e siesta: 7 -117981.2050 -117981.1657 -117981.2427 0.0106 -5.0797 Dipole moment in unit cell = -0.0000 0.0000 -7.4462 D Electric field for dipole correction = 0.000000 -0.000000 0.002058 Ry/Bohr/e siesta: 8 -117981.2050 -117981.1714 -117981.2480 0.0089 -5.0793 Dipole moment in unit cell = -0.0000 0.0000 -7.4333 D Electric field for dipole correction = 0.000000 -0.000000 0.002055 Ry/Bohr/e siesta: 9 -117981.2052 -117981.1916 -117981.2683 0.0034 -5.0816 Dipole moment in unit cell = -0.0000 0.0000 -7.4214 D Electric field for dipole correction = 0.000000 -0.000000 0.002051 Ry/Bohr/e siesta: 10 -117981.2051 -117981.1952 -117981.2719 0.0028 -5.0835 Dipole moment in unit cell = -0.0000 0.0000 -7.4163 D Electric field for dipole correction = 0.000000 -0.000000 0.002050 Ry/Bohr/e siesta: 11 -117981.2050 -117981.1978 -117981.2746 0.0018 -5.0842 Dipole moment in unit cell = -0.0000 0.0000 -7.4290 D Electric field for dipole correction = 0.000000 -0.000000 0.002053 Ry/Bohr/e siesta: 12 -117981.2051 -117981.2004 -117981.2773 0.0018 -5.0829 Dipole moment in unit cell = -0.0000 0.0000 -7.4230 D Electric field for dipole correction = 0.000000 -0.000000 0.002052 Ry/Bohr/e siesta: 13 -117981.2050 -117981.2013 -117981.2780 0.0016 -5.0836 Dipole moment in unit cell = -0.0000 0.0000 -7.4289 D Electric field for dipole correction = 0.000000 -0.000000 0.002053 Ry/Bohr/e siesta: 14 -117981.2049 -117981.2035 -117981.2803 0.0007 -5.0827 Dipole moment in unit cell = -0.0000 0.0000 -7.4313 D Electric field for dipole correction = 0.000000 -0.000000 0.002054 Ry/Bohr/e siesta: 15 -117981.2049 -117981.2040 -117981.2807 0.0005 -5.0824 Dipole moment in unit cell = -0.0000 0.0000 -7.4304 D Electric field for dipole correction = 0.000000 -0.000000 0.002054 Ry/Bohr/e siesta: E_KS(eV) = -117981.2040 siesta: Atomic forces (eV/Ang): 1 0.043724 -0.023636 0.005052 2 -0.019469 -0.030658 0.046280 3 -0.007372 -0.040002 0.000867 4 -0.025579 -0.015754 0.041920 5 -0.025461 -0.012956 0.004343 6 -0.000714 0.018807 0.012523 7 -0.004946 0.040748 0.034457 8 -0.072325 -0.013005 0.059626 9 0.178692 0.127323 0.062448 10 0.084688 0.005888 0.017443 11 0.016759 0.006341 -0.029470 12 -0.023743 0.058917 -0.021304 13 0.014160 -0.014944 -0.020208 14 0.012629 0.014859 -0.134554 15 0.006496 0.040065 -0.010208 16 -0.018682 0.033517 0.068955 17 -0.030566 -0.015343 -0.034708 18 -0.044672 -0.001684 -0.008236 19 0.017023 0.017277 0.004101 20 0.062602 0.010063 -0.013424 21 -0.006582 -0.039226 0.013533 22 0.051020 0.004741 0.028242 23 0.004792 -0.032368 -0.001272 24 0.010774 0.051826 -0.001932 25 0.013888 -0.000542 0.010524 26 -0.017572 0.001502 -0.036925 27 -0.039970 -0.021831 -0.025277 28 -0.000568 -0.006891 0.026037 29 0.022838 0.031482 -0.021224 30 0.001153 0.084691 0.048865 31 -0.009939 -0.031523 0.015013 32 -0.007798 -0.003566 -0.017154 33 0.015827 -0.033757 0.022305 34 0.023439 0.005803 -0.068990 35 -0.020279 -0.008299 -0.023392 36 0.012184 0.027913 -0.026103 37 0.001953 0.014021 0.004888 38 0.048192 -0.010986 -0.004982 39 0.018199 -0.077969 -0.014456 40 -0.019617 -0.018103 0.033193 41 -0.015327 -0.054595 0.007504 42 -0.003871 0.013893 0.019418 43 -0.006655 -0.012774 -0.007159 44 0.012155 -0.007305 -0.003909 45 0.011960 0.002683 0.005977 46 -0.020818 -0.076881 -0.083694 47 0.003367 0.026230 -0.002147 48 -0.002208 0.026263 -0.015362 49 -0.004855 0.009607 0.570576 50 -0.015029 -0.077288 0.338891 51 0.012316 -0.003259 0.069360 52 0.061776 -0.049495 0.405885 53 -0.002883 0.021276 0.078693 54 -0.047672 -0.068151 0.454635 55 -0.046663 0.052609 0.571261 56 0.011306 -0.002323 0.255360 57 0.039348 0.044538 0.498135 58 -0.070530 -0.008762 0.095746 59 0.001860 0.008871 0.171294 60 0.032796 0.051058 0.042290 61 -0.012221 0.039555 0.129369 62 -0.004784 -0.061008 -0.038208 63 0.080024 0.017819 0.050348 64 0.005389 -0.013151 -0.009127 65 -0.059261 0.013542 0.052165 66 -0.009048 -0.018632 0.060027 67 -0.018944 -0.029829 -0.096241 68 -0.001868 0.053780 -0.150785 69 -0.030389 -0.077156 -0.071836 70 -0.017302 0.048342 -0.067009 71 0.051373 -0.083573 -0.085930 72 0.024334 0.066646 -0.089447 73 0.001173 -0.001803 -0.054519 74 -0.004429 0.015543 -0.014261 75 -0.007428 0.000994 -0.033176 76 0.001081 0.013758 0.003621 77 0.010664 0.000900 -0.037864 78 0.005967 0.015254 -0.007726 79 0.002978 0.004994 0.021164 80 0.000805 -0.011109 0.015568 81 0.004331 0.012832 -0.009009 82 0.005631 -0.011779 0.015016 83 -0.004659 0.013790 0.000748 84 -0.004385 -0.016229 0.023679 85 -0.005303 0.035177 0.101219 86 -0.001912 0.038118 0.078642 87 -0.002435 0.035969 0.091741 88 -0.004509 0.040680 0.079688 89 0.005724 0.032446 0.108396 90 0.003528 0.037402 0.082016 91 -0.007578 -0.025368 -0.100154 92 -0.001473 -0.011691 -0.109098 93 0.001678 -0.028160 -0.101303 94 0.001807 -0.007776 -0.105416 95 0.004942 -0.028058 -0.111001 96 -0.000910 -0.006487 -0.106162 97 0.000312 0.023403 0.155241 98 0.001256 0.020123 0.159756 99 0.001247 0.022788 0.152386 100 0.000879 0.021024 0.159154 101 -0.001078 0.021828 0.152597 102 -0.000662 0.020599 0.159883 103 0.001931 -0.015095 0.013983 104 0.001896 -0.021182 0.015320 105 -0.002561 -0.014830 0.015011 106 -0.001212 -0.019290 0.014023 107 0.001054 -0.013784 0.016052 108 0.000420 -0.018546 0.017310 109 0.001244 -0.170019 -0.168369 110 0.000628 -0.169643 -0.172070 111 -0.001479 -0.169082 -0.168592 112 -0.000729 -0.169020 -0.171470 113 -0.000840 -0.168073 -0.168386 114 -0.000840 -0.170557 -0.171569 115 -0.001556 0.067829 -0.202105 116 -0.001723 0.071508 -0.203533 117 0.000856 0.067548 -0.201142 118 -0.000010 0.069691 -0.204632 119 0.000383 0.065594 -0.204466 120 -0.000128 0.070818 -0.203255 121 -0.000517 0.067533 -0.342021 122 -0.000360 0.066295 -0.338824 123 -0.000031 0.068510 -0.336927 124 0.000238 0.067236 -0.335705 125 0.000421 0.066940 -0.349981 126 0.000326 0.064959 -0.350167 127 -0.000076 -0.029919 -0.205441 128 -0.000008 -0.030590 -0.207698 129 0.000030 -0.030773 -0.210387 130 -0.000040 -0.031068 -0.209872 131 0.000058 -0.028788 -0.197138 132 -0.000018 -0.028983 -0.196083 133 -0.216993 -0.169231 -0.015847 ---------------------------------------- Tot 0.010464 -0.379577 -1.470285 ---------------------------------------- Max 0.571261 Res 0.098060 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.216993 constrained Stress-tensor-Voigt (kbar): -19.34 -19.02 -9.43 -0.05 -0.44 0.10 (Free)E + p*V (eV/cell) -117928.5799 Target enthalpy (eV/cell) -117981.2807 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 1.816 -0.020 1.732 1.747 1.735 -0.096 -0.084 -0.101 0.007 0.005 0.004 0.006 0.008 2 6.750 1.847 -0.027 1.660 1.909 1.622 -0.078 -0.139 -0.073 0.007 0.006 0.004 0.006 0.006 3 6.739 1.847 -0.026 1.642 1.895 1.641 -0.074 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 4 6.752 1.864 -0.033 1.639 1.865 1.668 -0.078 -0.132 -0.074 0.006 0.007 0.006 0.007 0.006 5 6.739 1.846 -0.026 1.642 1.894 1.642 -0.074 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 6 6.750 1.863 -0.033 1.634 1.867 1.669 -0.077 -0.132 -0.074 0.006 0.007 0.006 0.006 0.006 7 6.754 1.846 -0.027 1.629 1.912 1.658 -0.076 -0.141 -0.075 0.007 0.006 0.004 0.006 0.006 8 6.740 1.846 -0.025 1.630 1.897 1.649 -0.076 -0.136 -0.075 0.007 0.006 0.004 0.006 0.007 9 6.755 1.814 -0.019 1.732 1.745 1.732 -0.094 -0.083 -0.100 0.007 0.004 0.003 0.006 0.008 10 6.749 1.846 -0.027 1.662 1.906 1.623 -0.078 -0.139 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.743 1.866 -0.033 1.660 1.869 1.632 -0.071 -0.132 -0.078 0.006 0.006 0.005 0.007 0.007 12 6.773 1.817 -0.023 1.748 1.748 1.741 -0.108 -0.086 -0.095 0.009 0.007 0.004 0.004 0.006 25 6.796 1.858 -0.040 1.759 1.741 1.749 -0.102 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 26 6.788 1.859 -0.039 1.745 1.750 1.742 -0.098 -0.106 -0.098 0.006 0.007 0.006 0.008 0.006 27 6.797 1.858 -0.040 1.759 1.744 1.748 -0.102 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.792 1.859 -0.040 1.748 1.753 1.743 -0.099 -0.107 -0.099 0.006 0.007 0.006 0.008 0.006 29 6.832 1.859 -0.046 1.783 1.748 1.772 -0.110 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.798 1.858 -0.041 1.756 1.740 1.758 -0.099 -0.105 -0.103 0.006 0.007 0.006 0.008 0.007 31 6.791 1.859 -0.040 1.751 1.752 1.739 -0.099 -0.107 -0.096 0.006 0.007 0.006 0.007 0.006 32 6.825 1.859 -0.045 1.773 1.741 1.778 -0.107 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.791 1.859 -0.040 1.751 1.752 1.739 -0.099 -0.107 -0.096 0.006 0.008 0.006 0.007 0.006 34 6.827 1.861 -0.046 1.776 1.743 1.776 -0.108 -0.100 -0.109 0.007 0.008 0.006 0.008 0.007 35 6.801 1.860 -0.042 1.755 1.752 1.750 -0.101 -0.108 -0.099 0.007 0.008 0.005 0.008 0.006 36 6.792 1.859 -0.040 1.740 1.754 1.747 -0.098 -0.107 -0.098 0.006 0.008 0.006 0.007 0.006 49 6.814 1.855 -0.041 1.761 1.753 1.762 -0.102 -0.104 -0.103 0.007 0.008 0.006 0.007 0.006 50 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 51 6.829 1.854 -0.042 1.771 1.761 1.767 -0.106 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.817 1.855 -0.041 1.767 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.829 1.854 -0.042 1.771 1.760 1.769 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 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 55 6.812 1.856 -0.041 1.757 1.758 1.759 -0.101 -0.108 -0.101 0.007 0.008 0.006 0.008 0.007 56 6.824 1.856 -0.043 1.766 1.759 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.812 1.856 -0.041 1.758 1.756 1.760 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.825 1.856 -0.043 1.767 1.760 1.768 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.825 1.856 -0.043 1.767 1.761 1.765 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.831 1.855 -0.043 1.768 1.763 1.771 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.765 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 11.159 0.360 0.222 1.970 1.979 1.970 1.980 1.961 0.009 0.007 0.009 0.006 0.009 0.232 0.231 0.214 14 11.137 0.316 0.256 1.954 1.975 1.964 1.974 1.949 0.010 0.009 0.011 0.009 0.011 0.230 0.236 0.233 15 11.154 0.356 0.222 1.969 1.979 1.969 1.980 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.231 0.215 16 11.136 0.309 0.260 1.954 1.974 1.964 1.973 1.949 0.010 0.009 0.011 0.010 0.011 0.231 0.237 0.235 17 11.148 0.300 0.295 1.979 1.967 1.969 1.982 1.968 0.007 0.007 0.009 0.006 0.004 0.223 0.232 0.201 18 11.147 0.335 0.236 1.957 1.981 1.969 1.976 1.969 0.008 0.006 0.010 0.008 0.009 0.205 0.233 0.244 19 11.147 0.329 0.247 1.950 1.974 1.966 1.976 1.960 0.010 0.009 0.011 0.008 0.010 0.234 0.234 0.229 20 11.150 0.291 0.303 1.971 1.977 1.969 1.970 1.976 0.004 0.007 0.009 0.007 0.006 0.210 0.231 0.220 21 11.146 0.328 0.247 1.949 1.975 1.965 1.976 1.960 0.010 0.009 0.011 0.008 0.010 0.234 0.234 0.229 22 11.152 0.292 0.305 1.972 1.977 1.967 1.969 1.976 0.004 0.007 0.009 0.007 0.006 0.208 0.230 0.221 23 11.131 0.318 0.249 1.955 1.973 1.961 1.974 1.954 0.011 0.009 0.011 0.009 0.011 0.230 0.234 0.231 24 11.161 0.327 0.250 1.965 1.975 1.969 1.977 1.950 0.009 0.008 0.010 0.007 0.009 0.234 0.236 0.236 37 11.201 0.390 0.208 1.976 1.979 1.974 1.978 1.973 0.006 0.005 0.007 0.006 0.006 0.231 0.225 0.235 38 11.186 0.369 0.219 1.974 1.979 1.972 1.979 1.974 0.006 0.005 0.008 0.006 0.006 0.233 0.224 0.232 39 11.164 0.334 0.235 1.975 1.979 1.973 1.979 1.974 0.006 0.005 0.006 0.005 0.006 0.228 0.227 0.231 40 11.194 0.380 0.214 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.231 41 11.166 0.335 0.235 1.975 1.979 1.973 1.979 1.975 0.006 0.005 0.006 0.005 0.006 0.228 0.227 0.231 42 11.197 0.382 0.213 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.236 0.225 0.231 43 11.195 0.385 0.210 1.974 1.979 1.974 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.230 0.223 0.235 44 11.191 0.350 0.233 1.976 1.978 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.235 0.231 0.234 45 11.183 0.348 0.233 1.975 1.979 1.973 1.978 1.976 0.006 0.005 0.007 0.006 0.006 0.228 0.229 0.236 46 11.166 0.329 0.240 1.975 1.978 1.973 1.979 1.975 0.005 0.005 0.007 0.005 0.005 0.232 0.228 0.229 47 11.193 0.383 0.212 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 48 11.186 0.343 0.238 1.975 1.979 1.972 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.234 0.232 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 11.173 0.326 0.241 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.232 0.232 63 11.170 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.230 0.233 64 11.162 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.230 0.228 0.232 65 11.170 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.230 0.233 66 11.159 0.318 0.243 1.976 1.980 1.974 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.226 0.231 67 11.167 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.227 0.229 68 11.178 0.344 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.231 0.231 69 11.176 0.345 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.229 70 11.173 0.342 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.229 0.231 71 11.176 0.344 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.229 72 11.174 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 0.229 0.231 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 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 0.506 0.035 0.201 0.233 0.209 0.115 0.073 0.113 0.140 0.105 0.070 0.105 0.141 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1424 MB siesta: ============================== Begin CG move = 67 ============================== outcoor: Atomic coordinates (fractional): 0.46435243 0.42787455 0.38019548 1 1 O 0.48299527 0.91240527 0.37736167 1 2 O 0.98746695 0.17017090 0.37591104 1 3 O 0.98240203 0.67221629 0.37915524 1 4 O 0.64799028 0.17004276 0.37590964 1 5 O 0.65382918 0.67179682 0.37992792 1 6 O 0.81735762 0.42086008 0.37779134 1 7 O 0.81822535 0.92321394 0.37537483 1 8 O 0.16846188 0.42870556 0.37892416 1 9 O 0.15208434 0.91205459 0.37693010 1 10 O 0.31755607 0.15944571 0.37976780 1 11 O 0.31728574 0.64921158 0.38008357 1 12 O 0.65084159 0.33785171 0.36800782 2 13 Zn 0.65285520 0.83677439 0.36777885 2 14 Zn 0.98430284 0.33795721 0.36797217 2 15 Zn 0.98258731 0.83701224 0.36691673 2 16 Zn 0.31772725 0.30825341 0.36156902 2 17 Zn 0.31801784 0.82908891 0.36805316 2 18 Zn 0.48441303 0.07871479 0.36764676 2 19 Zn 0.50719529 0.59768466 0.36117975 2 20 Zn 0.15086370 0.07887447 0.36762290 2 21 Zn 0.12951348 0.60337545 0.35962609 2 22 Zn 0.81772205 0.08956070 0.36579935 2 23 Zn 0.81771036 0.58791346 0.36806569 2 24 Zn 0.64823811 0.33174058 0.32449518 1 25 O 0.65046704 0.82791436 0.32365537 1 26 O 0.98681628 0.33196748 0.32450678 1 27 O 0.98459154 0.82811687 0.32320892 1 28 O 0.31758399 0.32925861 0.32143551 1 29 O 0.31766322 0.82866187 0.32475500 1 30 O 0.48324813 0.08095614 0.32329159 1 31 O 0.48250798 0.58182952 0.32112068 1 32 O 0.15219358 0.08088724 0.32328649 1 33 O 0.15039238 0.58356154 0.31990302 1 34 O 0.81770808 0.08150857 0.32235951 1 35 O 0.81497070 0.58002652 0.32384521 1 36 O 0.81758207 0.41207209 0.31026683 2 37 Zn 0.81713986 0.91269405 0.30975179 2 38 Zn 0.14953796 0.41263116 0.30885511 2 39 Zn 0.15109335 0.91294310 0.30979126 2 40 Zn 0.48568756 0.41248471 0.30880725 2 41 Zn 0.48457948 0.91289826 0.30991353 2 42 Zn 0.65000610 0.16382715 0.30929017 2 43 Zn 0.65312089 0.66405514 0.30777257 2 44 Zn 0.31767581 0.16032289 0.30772336 2 45 Zn 0.31789572 0.67059306 0.30739870 2 46 Zn 0.98547195 0.16383038 0.30935110 2 47 Zn 0.97482241 0.66384087 0.30770334 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 0.31523976 0.50134462 0.39114486 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 -7.4371 D Electric field for dipole correction = 0.000000 -0.000000 0.002056 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.2088 -117981.2649 -117981.3416 0.0246 -5.0744 Dipole moment in unit cell = -0.0000 0.0000 -7.3314 D Electric field for dipole correction = 0.000000 -0.000000 0.002026 Ry/Bohr/e siesta: 2 -117981.5290 -117981.1905 -117981.2673 0.7393 -4.9969 Dipole moment in unit cell = -0.0000 0.0000 -7.4299 D Electric field for dipole correction = 0.000000 -0.000000 0.002054 Ry/Bohr/e siesta: 3 -117981.2079 -117981.2624 -117981.3460 0.0236 -5.0770 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: 4 -117981.2077 -117981.2604 -117981.3371 0.0228 -5.0785 Dipole moment in unit cell = -0.0000 0.0000 -7.4168 D Electric field for dipole correction = 0.000000 -0.000000 0.002050 Ry/Bohr/e siesta: 5 -117981.2077 -117981.2540 -117981.3307 0.0201 -5.0813 Dipole moment in unit cell = -0.0000 0.0000 -7.4113 D Electric field for dipole correction = 0.000000 -0.000000 0.002048 Ry/Bohr/e siesta: 6 -117981.2077 -117981.2497 -117981.3262 0.0182 -5.0829 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: 7 -117981.2071 -117981.2303 -117981.3068 0.0100 -5.0853 Dipole moment in unit cell = -0.0000 0.0000 -7.4044 D Electric field for dipole correction = 0.000000 -0.000000 0.002047 Ry/Bohr/e siesta: 8 -117981.2070 -117981.2241 -117981.3013 0.0074 -5.0839 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: 9 -117981.2073 -117981.2149 -117981.2921 0.0036 -5.0803 Dipole moment in unit cell = -0.0000 0.0000 -7.4203 D Electric field for dipole correction = 0.000000 -0.000000 0.002051 Ry/Bohr/e siesta: 10 -117981.2071 -117981.2124 -117981.2891 0.0025 -5.0812 Dipole moment in unit cell = -0.0000 0.0000 -7.4177 D Electric field for dipole correction = 0.000000 -0.000000 0.002050 Ry/Bohr/e siesta: 11 -117981.2070 -117981.2113 -117981.2881 0.0020 -5.0816 Dipole moment in unit cell = -0.0000 0.0000 -7.4271 D Electric field for dipole correction = 0.000000 -0.000000 0.002053 Ry/Bohr/e siesta: 12 -117981.2071 -117981.2093 -117981.2862 0.0013 -5.0806 Dipole moment in unit cell = -0.0000 0.0000 -7.4222 D Electric field for dipole correction = 0.000000 -0.000000 0.002052 Ry/Bohr/e siesta: 13 -117981.2071 -117981.2082 -117981.2849 0.0006 -5.0812 Dipole moment in unit cell = -0.0000 0.0000 -7.4156 D Electric field for dipole correction = 0.000000 -0.000000 0.002050 Ry/Bohr/e siesta: 14 -117981.2070 -117981.2076 -117981.2844 0.0005 -5.0820 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: E_KS(eV) = -117981.2072 siesta: Atomic forces (eV/Ang): 1 0.018778 -0.009643 -0.001355 2 -0.008210 -0.022573 0.052429 3 -0.010006 -0.014119 0.000678 4 -0.014738 -0.011947 0.026423 5 -0.015757 -0.006507 0.001182 6 -0.009596 0.014234 0.019530 7 0.000393 0.023058 0.026721 8 -0.041496 -0.003238 0.060218 9 0.064701 0.055210 0.019843 10 0.045921 0.010533 0.019209 11 0.013667 0.003896 -0.013711 12 -0.013230 0.018287 -0.006933 13 0.008254 -0.010694 -0.009302 14 -0.003169 0.004166 -0.088177 15 -0.002681 0.019933 -0.004972 16 -0.014782 0.016595 0.103365 17 -0.014896 -0.016820 -0.005951 18 -0.019988 0.000048 -0.006575 19 0.012007 0.007755 0.001993 20 0.010201 -0.005045 -0.000768 21 -0.002828 -0.039787 0.004357 22 0.015304 0.007919 0.006300 23 0.001436 -0.014241 0.003478 24 -0.000516 0.039017 -0.008123 25 0.009991 -0.002290 0.014297 26 -0.009832 0.004747 -0.002421 27 -0.026381 -0.001051 -0.015073 28 -0.001967 -0.003873 0.026537 29 0.006787 0.017517 -0.002992 30 0.003519 0.011646 0.016167 31 -0.002609 -0.019558 0.010283 32 0.003727 -0.005290 -0.000052 33 0.002699 -0.020828 0.011160 34 0.001955 -0.006118 -0.036870 35 -0.009766 0.000386 -0.018153 36 0.007833 0.014132 -0.010571 37 -0.000849 0.015583 -0.002592 38 0.021318 -0.005066 -0.002185 39 0.009757 -0.032124 -0.006977 40 -0.002302 -0.014160 0.024811 41 -0.005097 -0.026967 -0.001023 42 -0.009181 0.002291 0.018534 43 -0.003815 0.000304 -0.001154 44 0.009121 -0.003169 -0.000210 45 0.004332 0.004260 0.001875 46 -0.009277 -0.047197 -0.047592 47 0.002612 0.015316 -0.003974 48 -0.006534 0.019872 -0.007617 49 -0.003569 0.008880 0.572438 50 -0.012324 -0.076407 0.320800 51 0.010872 -0.003981 0.062629 52 0.060925 -0.048727 0.402675 53 -0.002064 0.020845 0.076717 54 -0.049547 -0.065704 0.442095 55 -0.046913 0.051674 0.568776 56 0.011620 -0.004394 0.236098 57 0.039991 0.043772 0.499214 58 -0.068968 -0.008193 0.081319 59 0.001224 0.008123 0.175011 60 0.032589 0.053166 0.032255 61 -0.011625 0.039421 0.128184 62 -0.005656 -0.062661 -0.040153 63 0.078841 0.017767 0.048370 64 0.006502 -0.015445 -0.010007 65 -0.058647 0.013868 0.051308 66 -0.009425 -0.019713 0.058779 67 -0.017099 -0.029553 -0.095670 68 -0.001634 0.055364 -0.152664 69 -0.031787 -0.076827 -0.072818 70 -0.017068 0.048541 -0.069830 71 0.051129 -0.081640 -0.085426 72 0.024054 0.065753 -0.087863 73 0.001256 -0.001585 -0.054561 74 -0.004045 0.015517 -0.014795 75 -0.007521 0.001062 -0.033396 76 0.000590 0.013876 0.003298 77 0.010665 0.000825 -0.037955 78 0.006173 0.015259 -0.007255 79 0.002723 0.004840 0.020886 80 0.000556 -0.011023 0.015693 81 0.004442 0.012623 -0.009245 82 0.005965 -0.011719 0.014923 83 -0.004430 0.013393 0.000254 84 -0.004483 -0.016110 0.023641 85 -0.005271 0.035308 0.101127 86 -0.002244 0.038135 0.078601 87 -0.002448 0.036048 0.091697 88 -0.004277 0.040648 0.079434 89 0.005695 0.032632 0.108262 90 0.003628 0.037242 0.082262 91 -0.007585 -0.025572 -0.100183 92 -0.001512 -0.011574 -0.109221 93 0.001588 -0.028173 -0.101113 94 0.001800 -0.007754 -0.105367 95 0.005037 -0.028146 -0.110726 96 -0.000872 -0.006427 -0.106159 97 0.000310 0.023294 0.155241 98 0.001183 0.020152 0.159761 99 0.001264 0.022675 0.152344 100 0.000983 0.021022 0.159162 101 -0.001071 0.021710 0.152525 102 -0.000687 0.020605 0.159857 103 0.001951 -0.015061 0.013861 104 0.001932 -0.021160 0.015372 105 -0.002561 -0.014793 0.014922 106 -0.001231 -0.019275 0.014094 107 0.001041 -0.013728 0.015995 108 0.000439 -0.018518 0.017349 109 0.001259 -0.169912 -0.168373 110 0.000651 -0.169627 -0.172032 111 -0.001486 -0.169001 -0.168607 112 -0.000739 -0.169000 -0.171480 113 -0.000849 -0.167974 -0.168378 114 -0.000852 -0.170559 -0.171519 115 -0.001587 0.067806 -0.202090 116 -0.001724 0.071473 -0.203552 117 0.000869 0.067534 -0.201109 118 -0.000007 0.069648 -0.204641 119 0.000399 0.065576 -0.204463 120 -0.000125 0.070797 -0.203287 121 -0.000527 0.067460 -0.342351 122 -0.000366 0.066225 -0.339138 123 -0.000021 0.068428 -0.337250 124 0.000238 0.067165 -0.336028 125 0.000427 0.066873 -0.350293 126 0.000327 0.064879 -0.350491 127 -0.000076 -0.029858 -0.205054 128 -0.000009 -0.030539 -0.207306 129 0.000029 -0.030714 -0.210002 130 -0.000041 -0.031018 -0.209483 131 0.000058 -0.028726 -0.196752 132 -0.000017 -0.028932 -0.195691 133 -0.075319 -0.066686 -0.002572 ---------------------------------------- Tot -0.074276 -0.354106 -1.355051 ---------------------------------------- Max 0.572438 Res 0.095021 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.103365 constrained Stress-tensor-Voigt (kbar): -19.44 -19.04 -9.53 -0.08 -0.45 0.07 (Free)E + p*V (eV/cell) -117928.3340 Target enthalpy (eV/cell) -117981.2841 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 1.816 -0.020 1.732 1.747 1.734 -0.095 -0.084 -0.101 0.007 0.005 0.004 0.006 0.008 2 6.751 1.846 -0.027 1.660 1.909 1.623 -0.078 -0.139 -0.073 0.007 0.006 0.004 0.006 0.006 3 6.739 1.847 -0.026 1.643 1.895 1.641 -0.074 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 4 6.751 1.864 -0.033 1.639 1.864 1.668 -0.077 -0.132 -0.074 0.006 0.007 0.006 0.007 0.006 5 6.739 1.846 -0.026 1.642 1.895 1.641 -0.074 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 6 6.750 1.864 -0.033 1.634 1.867 1.669 -0.077 -0.132 -0.074 0.006 0.007 0.006 0.006 0.006 7 6.754 1.846 -0.027 1.628 1.912 1.658 -0.076 -0.141 -0.075 0.007 0.006 0.004 0.006 0.006 8 6.740 1.846 -0.025 1.630 1.897 1.649 -0.076 -0.136 -0.075 0.007 0.006 0.004 0.006 0.007 9 6.757 1.814 -0.020 1.734 1.744 1.735 -0.095 -0.083 -0.101 0.007 0.004 0.003 0.006 0.008 10 6.749 1.846 -0.027 1.662 1.905 1.623 -0.078 -0.139 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.744 1.865 -0.033 1.660 1.870 1.632 -0.071 -0.132 -0.078 0.006 0.006 0.005 0.007 0.007 12 6.772 1.817 -0.023 1.747 1.749 1.741 -0.107 -0.086 -0.095 0.009 0.007 0.004 0.004 0.006 25 6.796 1.858 -0.040 1.759 1.741 1.749 -0.102 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 26 6.789 1.859 -0.039 1.745 1.751 1.742 -0.098 -0.107 -0.098 0.006 0.007 0.006 0.008 0.006 27 6.797 1.858 -0.040 1.759 1.744 1.748 -0.102 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.793 1.859 -0.040 1.749 1.754 1.744 -0.100 -0.108 -0.099 0.006 0.007 0.006 0.008 0.006 29 6.832 1.859 -0.046 1.783 1.749 1.772 -0.110 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.798 1.858 -0.040 1.757 1.740 1.757 -0.099 -0.105 -0.102 0.006 0.007 0.006 0.008 0.007 31 6.791 1.859 -0.040 1.751 1.752 1.739 -0.099 -0.107 -0.096 0.006 0.007 0.006 0.007 0.006 32 6.824 1.859 -0.045 1.773 1.742 1.777 -0.107 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.791 1.859 -0.040 1.752 1.751 1.739 -0.099 -0.107 -0.097 0.006 0.008 0.006 0.007 0.006 34 6.826 1.861 -0.046 1.775 1.743 1.776 -0.108 -0.100 -0.109 0.007 0.008 0.006 0.008 0.007 35 6.801 1.860 -0.042 1.755 1.752 1.750 -0.101 -0.108 -0.099 0.007 0.008 0.005 0.008 0.006 36 6.792 1.859 -0.040 1.741 1.755 1.747 -0.098 -0.107 -0.098 0.006 0.008 0.006 0.007 0.006 49 6.814 1.855 -0.041 1.761 1.753 1.762 -0.102 -0.105 -0.103 0.007 0.008 0.006 0.007 0.006 50 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 51 6.829 1.854 -0.042 1.771 1.761 1.767 -0.106 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.817 1.855 -0.041 1.767 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.829 1.854 -0.042 1.771 1.760 1.769 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 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 55 6.812 1.856 -0.041 1.757 1.758 1.759 -0.101 -0.108 -0.101 0.007 0.008 0.006 0.008 0.007 56 6.825 1.856 -0.043 1.766 1.759 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.812 1.856 -0.041 1.758 1.756 1.760 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.826 1.856 -0.043 1.767 1.760 1.768 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.825 1.856 -0.043 1.767 1.761 1.765 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.831 1.855 -0.043 1.768 1.763 1.772 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.160 0.361 0.222 1.970 1.979 1.970 1.980 1.961 0.009 0.007 0.009 0.006 0.009 0.232 0.231 0.214 14 11.136 0.315 0.256 1.954 1.974 1.964 1.974 1.949 0.010 0.009 0.011 0.009 0.011 0.230 0.236 0.233 15 11.155 0.357 0.221 1.969 1.979 1.969 1.980 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.231 0.215 16 11.136 0.308 0.261 1.954 1.974 1.964 1.972 1.950 0.010 0.009 0.011 0.010 0.011 0.231 0.237 0.235 17 11.148 0.300 0.295 1.979 1.967 1.969 1.982 1.968 0.006 0.007 0.009 0.006 0.004 0.223 0.232 0.201 18 11.146 0.333 0.236 1.957 1.981 1.969 1.976 1.969 0.008 0.006 0.010 0.008 0.009 0.205 0.234 0.244 19 11.146 0.328 0.247 1.950 1.974 1.966 1.976 1.960 0.010 0.009 0.011 0.008 0.010 0.234 0.234 0.229 20 11.151 0.293 0.302 1.971 1.977 1.969 1.970 1.976 0.004 0.007 0.009 0.007 0.006 0.210 0.231 0.220 21 11.145 0.328 0.247 1.949 1.975 1.965 1.976 1.960 0.010 0.009 0.011 0.008 0.011 0.234 0.234 0.229 22 11.153 0.293 0.305 1.972 1.977 1.967 1.969 1.976 0.004 0.007 0.009 0.007 0.006 0.208 0.230 0.222 23 11.131 0.318 0.249 1.955 1.973 1.961 1.974 1.954 0.011 0.009 0.011 0.009 0.011 0.230 0.234 0.231 24 11.161 0.327 0.250 1.965 1.975 1.969 1.977 1.950 0.009 0.008 0.010 0.007 0.009 0.234 0.236 0.236 37 11.201 0.390 0.208 1.976 1.979 1.974 1.979 1.973 0.006 0.005 0.007 0.006 0.006 0.231 0.225 0.235 38 11.184 0.367 0.220 1.974 1.979 1.972 1.979 1.974 0.006 0.005 0.008 0.006 0.006 0.233 0.224 0.232 39 11.164 0.334 0.235 1.975 1.979 1.973 1.979 1.974 0.006 0.005 0.006 0.005 0.006 0.228 0.227 0.231 40 11.193 0.378 0.215 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.231 41 11.166 0.334 0.235 1.975 1.979 1.973 1.979 1.974 0.006 0.005 0.006 0.005 0.006 0.228 0.227 0.231 42 11.196 0.380 0.214 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.236 0.225 0.231 43 11.195 0.385 0.211 1.974 1.979 1.974 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.230 0.223 0.235 44 11.190 0.349 0.234 1.976 1.978 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.235 0.231 0.234 45 11.183 0.347 0.233 1.975 1.979 1.973 1.978 1.976 0.006 0.005 0.007 0.006 0.006 0.228 0.229 0.237 46 11.166 0.329 0.239 1.975 1.978 1.973 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.228 0.229 47 11.193 0.383 0.212 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 48 11.185 0.341 0.238 1.975 1.979 1.972 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.234 0.232 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 11.173 0.326 0.241 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.232 0.232 63 11.170 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.230 0.233 64 11.162 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.231 0.228 0.232 65 11.171 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 0.230 0.233 66 11.159 0.318 0.243 1.976 1.980 1.974 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.226 0.231 67 11.167 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.227 0.229 68 11.178 0.344 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.231 0.231 69 11.176 0.345 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.229 70 11.173 0.342 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.229 0.231 71 11.176 0.344 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.229 72 11.174 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 0.229 0.231 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.006 0.228 0.228 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 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 0.504 0.035 0.201 0.233 0.209 0.115 0.073 0.112 0.139 0.104 0.071 0.106 0.141 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 25. Mean atomic displacement = 0.0052 * Maximum dynamic memory allocated = 1426 MB siesta: ============================== Begin CG move = 68 ============================== outcoor: Atomic coordinates (fractional): 0.46430785 0.42785550 0.38017127 1 1 O 0.48298290 0.91239309 0.37762330 1 2 O 0.98747193 0.17022505 0.37591396 1 3 O 0.98214127 0.67203446 0.37920145 1 4 O 0.64785064 0.17006438 0.37589300 1 5 O 0.65348878 0.67168282 0.38001260 1 6 O 0.81731795 0.42082169 0.37780495 1 7 O 0.81810809 0.92345138 0.37560570 1 8 O 0.16861041 0.42883241 0.37884418 1 9 O 0.15227547 0.91217651 0.37706446 1 10 O 0.31760411 0.15929630 0.37986206 1 11 O 0.31715997 0.64939840 0.38012093 1 12 O 0.65076595 0.33783444 0.36801274 2 13 Zn 0.65286726 0.83677558 0.36784810 2 14 Zn 0.98424530 0.33804331 0.36795952 2 15 Zn 0.98244260 0.83709545 0.36726095 2 16 Zn 0.31768037 0.30796151 0.36162627 2 17 Zn 0.31801196 0.82923069 0.36805807 2 18 Zn 0.48442553 0.07870736 0.36764625 2 19 Zn 0.50693142 0.59764584 0.36119463 2 20 Zn 0.15085141 0.07866318 0.36761084 2 21 Zn 0.12935520 0.60341107 0.35963876 2 22 Zn 0.81774109 0.08963255 0.36582230 2 23 Zn 0.81747733 0.58801395 0.36806428 2 24 Zn 0.64818719 0.33182783 0.32452169 1 25 O 0.65042609 0.82804671 0.32383548 1 26 O 0.98669469 0.33222900 0.32449114 1 27 O 0.98453390 0.82819230 0.32332986 1 28 O 0.31751138 0.32929119 0.32149789 1 29 O 0.31772878 0.82829670 0.32474982 1 30 O 0.48327106 0.08091333 0.32329032 1 31 O 0.48265655 0.58183219 0.32115432 1 32 O 0.15211213 0.08084739 0.32326364 1 33 O 0.15020450 0.58355883 0.31990698 1 34 O 0.81770929 0.08163685 0.32236661 1 35 O 0.81487048 0.58003351 0.32387479 1 36 O 0.81752037 0.41216730 0.31025160 2 37 Zn 0.81711726 0.91269801 0.30979375 2 38 Zn 0.14962002 0.41263525 0.30886606 2 39 Zn 0.15111124 0.91283562 0.30982602 2 40 Zn 0.48557253 0.41244255 0.30880276 2 41 Zn 0.48455905 0.91283684 0.30996218 2 42 Zn 0.65005056 0.16400078 0.30930333 2 43 Zn 0.65316494 0.66429422 0.30781447 2 44 Zn 0.31766045 0.16041990 0.30771403 2 45 Zn 0.31785440 0.67025262 0.30736638 2 46 Zn 0.98544116 0.16400481 0.30934293 2 47 Zn 0.97467961 0.66402127 0.30772821 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 0.31494956 0.50123935 0.39112418 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 -7.4370 D Electric field for dipole correction = 0.000000 -0.000000 0.002056 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.2113 -117981.1346 -117981.2115 0.0226 -5.0960 Dipole moment in unit cell = -0.0000 0.0000 -7.6051 D Electric field for dipole correction = 0.000000 -0.000000 0.002102 Ry/Bohr/e siesta: 2 -117981.4540 -117981.1910 -117981.2681 0.6962 -4.9312 Dipole moment in unit cell = -0.0000 0.0000 -7.4445 D Electric field for dipole correction = 0.000000 -0.000000 0.002058 Ry/Bohr/e siesta: 3 -117981.2102 -117981.1385 -117981.2151 0.0213 -5.0918 Dipole moment in unit cell = -0.0000 0.0000 -7.4487 D Electric field for dipole correction = 0.000000 -0.000000 0.002059 Ry/Bohr/e siesta: 4 -117981.2101 -117981.1407 -117981.2175 0.0205 -5.0898 Dipole moment in unit cell = -0.0000 0.0000 -7.4648 D Electric field for dipole correction = 0.000000 -0.000000 0.002063 Ry/Bohr/e siesta: 5 -117981.2096 -117981.1507 -117981.2276 0.0170 -5.0845 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: 6 -117981.2096 -117981.1534 -117981.2301 0.0162 -5.0837 Dipole moment in unit cell = -0.0000 0.0000 -7.4601 D Electric field for dipole correction = 0.000000 -0.000000 0.002062 Ry/Bohr/e siesta: 7 -117981.2100 -117981.1760 -117981.2527 0.0094 -5.0811 Dipole moment in unit cell = -0.0000 0.0000 -7.4508 D Electric field for dipole correction = 0.000000 -0.000000 0.002059 Ry/Bohr/e siesta: 8 -117981.2102 -117981.1908 -117981.2673 0.0060 -5.0810 Dipole moment in unit cell = -0.0000 0.0000 -7.4410 D Electric field for dipole correction = 0.000000 -0.000000 0.002057 Ry/Bohr/e siesta: 9 -117981.2103 -117981.1994 -117981.2757 0.0028 -5.0824 Dipole moment in unit cell = -0.0000 0.0000 -7.4179 D Electric field for dipole correction = 0.000000 -0.000000 0.002050 Ry/Bohr/e siesta: 10 -117981.2099 -117981.2037 -117981.2800 0.0017 -5.0855 Dipole moment in unit cell = -0.0000 0.0000 -7.4233 D Electric field for dipole correction = 0.000000 -0.000000 0.002052 Ry/Bohr/e siesta: 11 -117981.2100 -117981.2045 -117981.2814 0.0023 -5.0850 Dipole moment in unit cell = -0.0000 0.0000 -7.4323 D Electric field for dipole correction = 0.000000 -0.000000 0.002054 Ry/Bohr/e siesta: 12 -117981.2100 -117981.2059 -117981.2826 0.0014 -5.0845 Dipole moment in unit cell = -0.0000 0.0000 -7.4452 D Electric field for dipole correction = 0.000000 -0.000000 0.002058 Ry/Bohr/e siesta: 13 -117981.2100 -117981.2082 -117981.2848 0.0008 -5.0836 Dipole moment in unit cell = -0.0000 0.0000 -7.4394 D Electric field for dipole correction = 0.000000 -0.000000 0.002056 Ry/Bohr/e siesta: 14 -117981.2099 -117981.2088 -117981.2853 0.0007 -5.0845 Dipole moment in unit cell = -0.0000 0.0000 -7.4417 D Electric field for dipole correction = 0.000000 -0.000000 0.002057 Ry/Bohr/e siesta: 15 -117981.2099 -117981.2091 -117981.2857 0.0004 -5.0844 Dipole moment in unit cell = -0.0000 0.0000 -7.4452 D Electric field for dipole correction = 0.000000 -0.000000 0.002058 Ry/Bohr/e siesta: E_KS(eV) = -117981.2093 siesta: Atomic forces (eV/Ang): 1 -0.008987 -0.001671 0.012792 2 -0.010697 -0.008800 0.028976 3 0.009035 -0.013626 -0.005500 4 0.005434 -0.008959 0.034563 5 -0.000225 -0.008225 0.004405 6 0.003336 0.025021 0.001370 7 -0.003976 0.038577 0.023078 8 -0.047399 -0.007354 0.054561 9 -0.008903 0.007300 0.009132 10 0.022755 -0.016349 0.027776 11 -0.004954 -0.007846 -0.023954 12 -0.019926 -0.027655 -0.002211 13 0.015434 0.003387 -0.006932 14 -0.013502 0.013155 -0.080220 15 0.002796 0.003468 -0.004099 16 -0.004790 0.021248 0.052422 17 0.000441 -0.004842 -0.037499 18 0.008088 -0.020781 -0.006122 19 0.001337 -0.031413 0.011545 20 0.029051 0.004526 0.010961 21 0.000170 0.024931 0.010825 22 0.032282 0.033352 0.000154 23 -0.008472 -0.027102 -0.003968 24 -0.003490 0.003567 0.001334 25 0.010823 -0.000518 0.001432 26 -0.003792 0.000229 -0.043434 27 -0.018139 -0.014956 -0.011311 28 -0.002126 -0.003567 0.040233 29 0.013690 0.008177 -0.011961 30 -0.000369 0.036796 0.025453 31 -0.008770 -0.012691 0.013464 32 -0.006203 -0.007849 -0.025087 33 0.013248 -0.012919 0.015931 34 0.005472 -0.003414 -0.033286 35 -0.009428 -0.010472 -0.014270 36 0.009820 0.022140 -0.017153 37 -0.004060 -0.001496 -0.001742 38 0.034710 -0.005483 -0.004481 39 -0.003482 -0.029973 -0.006184 40 -0.018790 -0.014866 0.023874 41 0.004777 -0.014367 0.007188 42 -0.005664 0.007534 0.003937 43 -0.008674 -0.013911 -0.006081 44 0.000097 -0.009022 -0.006345 45 0.004235 -0.006569 0.009058 46 -0.005966 -0.008238 -0.021226 47 -0.002626 0.005609 0.005828 48 0.009065 0.017456 -0.011927 49 -0.005376 0.010013 0.569861 50 -0.015067 -0.079002 0.338378 51 0.013464 -0.005006 0.065930 52 0.061203 -0.050855 0.412390 53 -0.003705 0.020549 0.079592 54 -0.047180 -0.068731 0.458846 55 -0.047951 0.053843 0.571421 56 0.011341 -0.001839 0.255134 57 0.040203 0.045888 0.497434 58 -0.070668 -0.007715 0.090444 59 0.002102 0.010860 0.175535 60 0.033493 0.050591 0.022258 61 -0.012163 0.039022 0.130069 62 -0.004714 -0.061168 -0.039285 63 0.080398 0.015544 0.050026 64 0.008748 -0.014108 -0.010611 65 -0.059683 0.010725 0.053116 66 -0.012643 -0.019927 0.059008 67 -0.018956 -0.029804 -0.098839 68 -0.002178 0.058620 -0.149938 69 -0.031071 -0.077136 -0.072941 70 -0.015565 0.049640 -0.067867 71 0.052117 -0.083589 -0.086917 72 0.023052 0.067791 -0.088925 73 0.001202 -0.001595 -0.054427 74 -0.004401 0.015398 -0.014442 75 -0.007554 0.001387 -0.033419 76 0.000674 0.013671 0.004508 77 0.010786 0.001328 -0.038099 78 0.006401 0.015173 -0.006893 79 0.003027 0.005130 0.021422 80 0.000813 -0.011809 0.015382 81 0.004367 0.012943 -0.008993 82 0.005550 -0.011868 0.014298 83 -0.004752 0.013883 0.000797 84 -0.004334 -0.016365 0.023236 85 -0.005255 0.035092 0.101206 86 -0.002214 0.038511 0.078685 87 -0.002459 0.035744 0.091551 88 -0.004518 0.041046 0.078972 89 0.005684 0.032343 0.108365 90 0.003842 0.037720 0.082016 91 -0.007675 -0.025597 -0.100309 92 -0.001650 -0.011694 -0.108792 93 0.001691 -0.028111 -0.101308 94 0.001858 -0.007928 -0.105268 95 0.005025 -0.028320 -0.111197 96 -0.000783 -0.006500 -0.105926 97 0.000307 0.023448 0.155208 98 0.001242 0.020011 0.159850 99 0.001258 0.022805 0.152360 100 0.000941 0.020935 0.159129 101 -0.001076 0.021863 0.152551 102 -0.000710 0.020492 0.159882 103 0.001934 -0.015074 0.013951 104 0.001910 -0.021134 0.015202 105 -0.002586 -0.014778 0.015090 106 -0.001247 -0.019266 0.013947 107 0.001079 -0.013733 0.016121 108 0.000473 -0.018523 0.017234 109 0.001251 -0.170039 -0.168320 110 0.000671 -0.169618 -0.172098 111 -0.001475 -0.169113 -0.168547 112 -0.000769 -0.168998 -0.171493 113 -0.000845 -0.168108 -0.168346 114 -0.000841 -0.170564 -0.171521 115 -0.001588 0.067812 -0.202085 116 -0.001736 0.071554 -0.203453 117 0.000885 0.067530 -0.201120 118 0.000006 0.069737 -0.204558 119 0.000389 0.065559 -0.204466 120 -0.000126 0.070889 -0.203230 121 -0.000509 0.067496 -0.342331 122 -0.000377 0.066222 -0.339123 123 -0.000030 0.068458 -0.337246 124 0.000248 0.067172 -0.336012 125 0.000411 0.066900 -0.350281 126 0.000333 0.064876 -0.350468 127 -0.000075 -0.029864 -0.205072 128 -0.000010 -0.030541 -0.207330 129 0.000031 -0.030722 -0.210019 130 -0.000041 -0.031021 -0.209504 131 0.000056 -0.028734 -0.196768 132 -0.000017 -0.028935 -0.195714 133 0.010377 -0.000668 0.002360 ---------------------------------------- Tot -0.003044 -0.350353 -1.395436 ---------------------------------------- Max 0.571421 Res 0.095322 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.080220 constrained Stress-tensor-Voigt (kbar): -19.36 -18.94 -9.41 -0.09 -0.46 0.05 (Free)E + p*V (eV/cell) -117928.6701 Target enthalpy (eV/cell) -117981.2860 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 1.816 -0.020 1.732 1.747 1.733 -0.095 -0.084 -0.101 0.007 0.005 0.004 0.006 0.008 2 6.748 1.847 -0.027 1.660 1.907 1.621 -0.078 -0.139 -0.073 0.007 0.006 0.004 0.006 0.006 3 6.738 1.847 -0.026 1.642 1.894 1.641 -0.074 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 4 6.752 1.864 -0.033 1.640 1.865 1.668 -0.078 -0.132 -0.074 0.006 0.007 0.006 0.007 0.006 5 6.739 1.846 -0.026 1.642 1.894 1.642 -0.074 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 6 6.749 1.864 -0.033 1.633 1.866 1.669 -0.077 -0.132 -0.074 0.006 0.007 0.006 0.006 0.006 7 6.753 1.846 -0.027 1.628 1.912 1.658 -0.076 -0.141 -0.075 0.007 0.006 0.004 0.006 0.006 8 6.740 1.847 -0.025 1.630 1.897 1.649 -0.076 -0.136 -0.075 0.007 0.006 0.004 0.006 0.007 9 6.760 1.815 -0.020 1.734 1.745 1.738 -0.095 -0.083 -0.102 0.007 0.004 0.003 0.006 0.008 10 6.750 1.846 -0.027 1.662 1.906 1.623 -0.078 -0.139 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.743 1.865 -0.033 1.659 1.869 1.632 -0.071 -0.132 -0.078 0.006 0.006 0.005 0.007 0.007 12 6.771 1.817 -0.023 1.745 1.749 1.740 -0.107 -0.086 -0.095 0.009 0.007 0.004 0.004 0.006 25 6.796 1.858 -0.040 1.759 1.741 1.749 -0.102 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 26 6.789 1.859 -0.039 1.746 1.750 1.743 -0.098 -0.106 -0.098 0.006 0.007 0.006 0.008 0.006 27 6.797 1.858 -0.040 1.759 1.744 1.748 -0.102 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.791 1.859 -0.040 1.748 1.753 1.743 -0.099 -0.107 -0.098 0.006 0.007 0.006 0.008 0.006 29 6.832 1.859 -0.046 1.783 1.749 1.772 -0.110 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.798 1.858 -0.040 1.757 1.740 1.757 -0.099 -0.105 -0.102 0.006 0.007 0.006 0.008 0.007 31 6.791 1.859 -0.040 1.751 1.751 1.739 -0.099 -0.107 -0.097 0.006 0.007 0.006 0.007 0.006 32 6.824 1.859 -0.045 1.773 1.741 1.777 -0.107 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.791 1.859 -0.040 1.751 1.751 1.739 -0.099 -0.107 -0.097 0.006 0.008 0.006 0.007 0.006 34 6.826 1.861 -0.046 1.776 1.743 1.775 -0.108 -0.101 -0.109 0.007 0.008 0.006 0.008 0.007 35 6.801 1.860 -0.042 1.754 1.752 1.750 -0.101 -0.108 -0.099 0.007 0.008 0.005 0.008 0.006 36 6.792 1.859 -0.040 1.740 1.755 1.747 -0.098 -0.107 -0.098 0.006 0.008 0.006 0.007 0.006 49 6.814 1.855 -0.041 1.761 1.753 1.762 -0.102 -0.104 -0.103 0.007 0.008 0.006 0.007 0.006 50 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 51 6.829 1.854 -0.042 1.771 1.761 1.767 -0.106 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.817 1.855 -0.041 1.767 1.752 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.829 1.854 -0.042 1.771 1.760 1.769 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.816 1.855 -0.041 1.766 1.752 1.761 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.812 1.856 -0.041 1.757 1.758 1.759 -0.101 -0.108 -0.101 0.007 0.008 0.006 0.008 0.007 56 6.824 1.856 -0.043 1.766 1.759 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.812 1.856 -0.041 1.758 1.756 1.760 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.826 1.856 -0.043 1.767 1.760 1.768 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.825 1.856 -0.043 1.767 1.761 1.765 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.831 1.855 -0.043 1.768 1.763 1.772 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.765 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 11.159 0.360 0.222 1.970 1.979 1.970 1.980 1.961 0.009 0.007 0.009 0.006 0.009 0.232 0.231 0.214 14 11.137 0.315 0.256 1.954 1.974 1.964 1.973 1.949 0.010 0.009 0.011 0.010 0.011 0.230 0.236 0.233 15 11.155 0.357 0.221 1.969 1.979 1.969 1.980 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.231 0.215 16 11.137 0.310 0.259 1.954 1.974 1.964 1.973 1.949 0.010 0.009 0.011 0.010 0.011 0.231 0.237 0.235 17 11.148 0.300 0.295 1.979 1.967 1.969 1.982 1.968 0.007 0.007 0.009 0.006 0.004 0.223 0.231 0.201 18 11.146 0.334 0.236 1.957 1.981 1.969 1.976 1.969 0.008 0.006 0.010 0.008 0.009 0.205 0.234 0.244 19 11.147 0.329 0.247 1.950 1.974 1.966 1.976 1.960 0.010 0.009 0.011 0.008 0.010 0.234 0.234 0.229 20 11.151 0.292 0.302 1.971 1.977 1.969 1.970 1.976 0.004 0.007 0.009 0.007 0.006 0.210 0.231 0.220 21 11.146 0.328 0.247 1.949 1.974 1.965 1.976 1.960 0.010 0.009 0.011 0.008 0.010 0.234 0.234 0.229 22 11.152 0.293 0.305 1.972 1.977 1.967 1.969 1.976 0.004 0.007 0.009 0.007 0.006 0.208 0.230 0.222 23 11.131 0.319 0.249 1.955 1.973 1.961 1.974 1.954 0.011 0.009 0.011 0.009 0.011 0.230 0.234 0.231 24 11.162 0.327 0.250 1.965 1.975 1.969 1.976 1.950 0.009 0.008 0.010 0.007 0.009 0.234 0.236 0.236 37 11.200 0.390 0.209 1.976 1.979 1.974 1.979 1.973 0.006 0.005 0.007 0.006 0.006 0.231 0.225 0.234 38 11.186 0.369 0.219 1.974 1.979 1.972 1.979 1.974 0.006 0.005 0.008 0.006 0.006 0.233 0.224 0.232 39 11.164 0.334 0.235 1.975 1.979 1.973 1.979 1.974 0.006 0.005 0.006 0.005 0.006 0.228 0.227 0.231 40 11.194 0.380 0.214 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.231 41 11.166 0.335 0.235 1.975 1.979 1.973 1.979 1.974 0.006 0.005 0.006 0.005 0.006 0.228 0.227 0.231 42 11.197 0.382 0.213 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.236 0.225 0.231 43 11.195 0.386 0.210 1.974 1.979 1.974 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.230 0.223 0.235 44 11.191 0.350 0.233 1.976 1.978 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.235 0.231 0.234 45 11.183 0.348 0.233 1.975 1.979 1.973 1.978 1.976 0.005 0.005 0.007 0.005 0.006 0.228 0.229 0.237 46 11.166 0.329 0.239 1.975 1.978 1.973 1.979 1.975 0.005 0.005 0.007 0.005 0.005 0.232 0.228 0.229 47 11.193 0.383 0.211 1.974 1.979 1.974 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.230 0.223 0.235 48 11.186 0.342 0.238 1.975 1.979 1.972 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.234 0.232 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 11.173 0.326 0.241 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.232 0.232 63 11.170 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.230 0.233 64 11.162 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.230 0.228 0.232 65 11.170 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.230 0.233 66 11.159 0.318 0.243 1.976 1.980 1.974 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.226 0.231 67 11.167 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.227 0.229 68 11.178 0.344 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.231 0.231 69 11.176 0.345 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.229 70 11.173 0.342 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.229 0.231 71 11.176 0.344 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.229 72 11.174 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 0.229 0.231 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 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 0.229 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 2.044 0.504 0.035 0.201 0.233 0.209 0.116 0.073 0.112 0.139 0.104 0.071 0.106 0.141 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1428 MB siesta: ============================== Begin CG move = 69 ============================== outcoor: Atomic coordinates (fractional): 0.46423653 0.42782502 0.38013253 1 1 O 0.48296309 0.91237360 0.37804191 1 2 O 0.98747990 0.17031169 0.37591863 1 3 O 0.98172405 0.67174353 0.37927538 1 4 O 0.64762721 0.17009896 0.37586637 1 5 O 0.65294414 0.67150043 0.38014809 1 6 O 0.81725448 0.42076027 0.37782671 1 7 O 0.81792047 0.92383127 0.37597510 1 8 O 0.16884806 0.42903538 0.37871622 1 9 O 0.15258127 0.91237158 0.37727942 1 10 O 0.31768097 0.15905725 0.38001290 1 11 O 0.31695874 0.64969731 0.38018070 1 12 O 0.65064493 0.33780680 0.36802061 2 13 Zn 0.65288656 0.83677748 0.36795889 2 14 Zn 0.98415322 0.33818107 0.36793929 2 15 Zn 0.98221107 0.83722859 0.36781170 2 16 Zn 0.31760536 0.30749447 0.36171787 2 17 Zn 0.31800257 0.82945754 0.36806593 2 18 Zn 0.48444553 0.07869547 0.36764543 2 19 Zn 0.50650922 0.59758374 0.36121843 2 20 Zn 0.15083174 0.07832511 0.36759154 2 21 Zn 0.12910195 0.60346806 0.35965902 2 22 Zn 0.81777155 0.08974753 0.36585903 2 23 Zn 0.81710448 0.58817474 0.36806201 2 24 Zn 0.64810573 0.33196743 0.32456411 1 25 O 0.65036057 0.82825846 0.32412366 1 26 O 0.98650014 0.33264741 0.32446613 1 27 O 0.98444167 0.82831299 0.32352337 1 28 O 0.31739519 0.32934331 0.32159769 1 29 O 0.31783367 0.82771242 0.32474155 1 30 O 0.48330777 0.08084482 0.32328828 1 31 O 0.48289425 0.58183648 0.32120815 1 32 O 0.15198180 0.08078363 0.32322708 1 33 O 0.14990391 0.58355450 0.31991330 1 34 O 0.81771123 0.08184209 0.32237798 1 35 O 0.81471013 0.58004469 0.32392211 1 36 O 0.81742165 0.41231964 0.31022724 2 37 Zn 0.81708109 0.91270434 0.30986088 2 38 Zn 0.14975132 0.41264178 0.30888359 2 39 Zn 0.15113986 0.91266365 0.30988163 2 40 Zn 0.48538848 0.41237511 0.30879559 2 41 Zn 0.48452638 0.91273857 0.31004001 2 42 Zn 0.65012171 0.16427859 0.30932439 2 43 Zn 0.65323541 0.66467675 0.30788151 2 44 Zn 0.31763588 0.16057511 0.30769910 2 45 Zn 0.31778828 0.66970791 0.30731467 2 46 Zn 0.98539188 0.16428391 0.30932985 2 47 Zn 0.97445114 0.66430992 0.30776802 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 0.31448524 0.50107092 0.39109108 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 -7.4553 D Electric field for dipole correction = 0.000000 -0.000000 0.002061 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.2084 -117981.0832 -117981.1598 0.0239 -5.1083 Dipole moment in unit cell = -0.0000 0.0000 -8.2199 D Electric field for dipole correction = 0.000000 -0.000000 0.002272 Ry/Bohr/e siesta: 2 -117981.8026 -117981.1516 -117981.2291 1.0652 -4.7359 Dipole moment in unit cell = -0.0000 0.0000 -7.4887 D Electric field for dipole correction = 0.000000 -0.000000 0.002070 Ry/Bohr/e siesta: 3 -117981.2061 -117981.0886 -117981.1560 0.0148 -5.1006 Dipole moment in unit cell = -0.0000 0.0000 -7.5021 D Electric field for dipole correction = 0.000000 -0.000000 0.002074 Ry/Bohr/e siesta: 4 -117981.2056 -117981.0923 -117981.1689 0.0143 -5.0963 Dipole moment in unit cell = -0.0000 0.0000 -7.4902 D Electric field for dipole correction = 0.000000 -0.000000 0.002070 Ry/Bohr/e siesta: 5 -117981.2050 -117981.0999 -117981.1762 0.0134 -5.0955 Dipole moment in unit cell = -0.0000 0.0000 -7.4923 D Electric field for dipole correction = 0.000000 -0.000000 0.002071 Ry/Bohr/e siesta: 6 -117981.2047 -117981.1062 -117981.1830 0.0126 -5.0933 Dipole moment in unit cell = -0.0000 0.0000 -7.5295 D Electric field for dipole correction = 0.000000 -0.000000 0.002081 Ry/Bohr/e siesta: 7 -117981.2049 -117981.1275 -117981.2044 0.0098 -5.0853 Dipole moment in unit cell = -0.0000 0.0000 -7.5222 D Electric field for dipole correction = 0.000000 -0.000000 0.002079 Ry/Bohr/e siesta: 8 -117981.2052 -117981.1482 -117981.2242 0.0071 -5.0832 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 -117981.2050 -117981.1606 -117981.2364 0.0066 -5.0869 Dipole moment in unit cell = -0.0000 0.0000 -7.4585 D Electric field for dipole correction = 0.000000 -0.000000 0.002062 Ry/Bohr/e siesta: 10 -117981.2051 -117981.1816 -117981.2579 0.0038 -5.0895 Dipole moment in unit cell = -0.0000 0.0000 -7.4697 D Electric field for dipole correction = 0.000000 -0.000000 0.002065 Ry/Bohr/e siesta: 11 -117981.2053 -117981.1861 -117981.2626 0.0023 -5.0885 Dipole moment in unit cell = -0.0000 0.0000 -7.4520 D Electric field for dipole correction = 0.000000 -0.000000 0.002060 Ry/Bohr/e siesta: 12 -117981.2049 -117981.1949 -117981.2712 0.0017 -5.0912 Dipole moment in unit cell = -0.0000 0.0000 -7.4601 D Electric field for dipole correction = 0.000000 -0.000000 0.002062 Ry/Bohr/e siesta: 13 -117981.2049 -117981.1957 -117981.2724 0.0021 -5.0903 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: 14 -117981.2049 -117981.2015 -117981.2780 0.0016 -5.0895 Dipole moment in unit cell = -0.0000 0.0000 -7.4845 D Electric field for dipole correction = 0.000000 -0.000000 0.002069 Ry/Bohr/e siesta: 15 -117981.2049 -117981.2020 -117981.2784 0.0010 -5.0883 Dipole moment in unit cell = -0.0000 0.0000 -7.4799 D Electric field for dipole correction = 0.000000 -0.000000 0.002067 Ry/Bohr/e siesta: 16 -117981.2047 -117981.2029 -117981.2791 0.0005 -5.0891 Dipole moment in unit cell = -0.0000 0.0000 -7.4874 D Electric field for dipole correction = 0.000000 -0.000000 0.002070 Ry/Bohr/e siesta: 17 -117981.2048 -117981.2034 -117981.2797 0.0006 -5.0886 Dipole moment in unit cell = -0.0000 0.0000 -7.4823 D Electric field for dipole correction = 0.000000 -0.000000 0.002068 Ry/Bohr/e siesta: 18 -117981.2047 -117981.2041 -117981.2804 0.0002 -5.0896 Dipole moment in unit cell = -0.0000 0.0000 -7.4816 D Electric field for dipole correction = 0.000000 -0.000000 0.002068 Ry/Bohr/e siesta: E_KS(eV) = -117981.2041 siesta: Atomic forces (eV/Ang): 1 -0.050819 0.009532 0.036126 2 -0.015718 0.010142 -0.052523 3 0.038067 -0.011291 -0.017528 4 0.035386 -0.001919 0.050706 5 0.024568 -0.009136 0.007652 6 0.026674 0.039510 -0.030339 7 -0.011777 0.063513 0.017926 8 -0.060507 -0.016021 0.017608 9 -0.132615 -0.070432 -0.002490 10 -0.009305 -0.060471 0.040711 11 -0.034877 -0.026884 -0.051201 12 -0.031467 -0.105150 0.001388 13 0.029023 0.026696 -0.001511 14 -0.030405 0.024274 -0.058587 15 0.015148 -0.023869 -0.005156 16 0.020740 0.016654 -0.130206 17 0.022291 -0.000116 -0.075402 18 0.046899 -0.054829 0.004438 19 -0.015283 -0.093809 0.033651 20 0.058664 0.025849 0.038261 21 0.007937 0.140583 0.020965 22 0.051462 0.070058 -0.016357 23 -0.024605 -0.041561 -0.015621 24 -0.003356 -0.054532 0.011899 25 0.013514 0.002348 -0.018756 26 0.005547 -0.006807 -0.117574 27 -0.005010 -0.039387 -0.001763 28 -0.002108 -0.006097 0.051210 29 0.025120 -0.006207 -0.028622 30 -0.006093 0.082304 0.045346 31 -0.020573 -0.001612 0.021068 32 -0.026969 -0.013544 -0.067203 33 0.032606 -0.000792 0.026033 34 0.012291 0.000576 -0.030781 35 -0.008985 -0.025284 -0.006765 36 0.013444 0.037881 -0.029337 37 -0.008428 -0.022066 -0.010138 38 0.052985 -0.006367 -0.008137 39 -0.019519 -0.022130 -0.026230 40 -0.034399 -0.001404 0.014413 41 0.025028 0.004288 0.022658 42 -0.003632 0.008790 -0.006367 43 -0.018948 -0.036440 -0.011168 44 -0.012743 -0.012064 -0.016597 45 0.010396 -0.024658 0.023143 46 0.004053 0.047794 0.027342 47 -0.001373 -0.005900 0.021253 48 0.031694 0.026096 -0.006025 49 -0.008323 0.010978 0.565876 50 -0.019783 -0.084113 0.367906 51 0.018809 -0.006461 0.073064 52 0.061218 -0.054863 0.427084 53 -0.007582 0.020058 0.085259 54 -0.042727 -0.074148 0.484947 55 -0.048729 0.058541 0.575862 56 0.011240 0.003633 0.287267 57 0.039999 0.050496 0.494344 58 -0.073696 -0.006456 0.106624 59 0.003232 0.016667 0.175223 60 0.034756 0.044136 0.006073 61 -0.013052 0.037930 0.132656 62 -0.003311 -0.058996 -0.038738 63 0.082876 0.011774 0.053160 64 0.012699 -0.011842 -0.012252 65 -0.061330 0.005440 0.056619 66 -0.017929 -0.020096 0.058463 67 -0.021758 -0.030125 -0.104862 68 -0.002969 0.064129 -0.145101 69 -0.030000 -0.077513 -0.073533 70 -0.013220 0.051314 -0.065867 71 0.053643 -0.086363 -0.089814 72 0.021453 0.070995 -0.092380 73 0.001299 -0.001372 -0.054260 74 -0.004801 0.014903 -0.014096 75 -0.007865 0.001908 -0.033441 76 0.000748 0.013196 0.006208 77 0.011010 0.002099 -0.038093 78 0.006663 0.015031 -0.006360 79 0.003424 0.005313 0.022204 80 0.001074 -0.012743 0.014997 81 0.004264 0.013326 -0.008476 82 0.005165 -0.011829 0.013123 83 -0.005107 0.014530 0.001718 84 -0.004230 -0.016582 0.022179 85 -0.005228 0.034798 0.101122 86 -0.002276 0.039171 0.078937 87 -0.002459 0.035272 0.091136 88 -0.004865 0.041671 0.078279 89 0.005655 0.031880 0.108480 90 0.004243 0.038523 0.081888 91 -0.007820 -0.025558 -0.100613 92 -0.001873 -0.011929 -0.108232 93 0.001836 -0.027968 -0.101807 94 0.001937 -0.008271 -0.105017 95 0.005019 -0.028553 -0.112008 96 -0.000630 -0.006696 -0.105450 97 0.000314 0.023602 0.155201 98 0.001289 0.019839 0.159978 99 0.001251 0.022942 0.152386 100 0.000966 0.020796 0.159103 101 -0.001065 0.022026 0.152620 102 -0.000797 0.020334 0.159939 103 0.001912 -0.015131 0.014054 104 0.001917 -0.021076 0.014982 105 -0.002608 -0.014758 0.015314 106 -0.001255 -0.019234 0.013777 107 0.001104 -0.013777 0.016261 108 0.000517 -0.018507 0.017110 109 0.001237 -0.170113 -0.168347 110 0.000705 -0.169530 -0.172251 111 -0.001469 -0.169168 -0.168591 112 -0.000820 -0.168919 -0.171584 113 -0.000839 -0.168213 -0.168407 114 -0.000819 -0.170488 -0.171589 115 -0.001603 0.067744 -0.202169 116 -0.001765 0.071607 -0.203417 117 0.000921 0.067439 -0.201226 118 0.000028 0.069807 -0.204535 119 0.000365 0.065456 -0.204555 120 -0.000127 0.070970 -0.203252 121 -0.000512 0.067587 -0.342025 122 -0.000386 0.066256 -0.338837 123 -0.000037 0.068541 -0.336942 124 0.000250 0.067202 -0.335720 125 0.000409 0.066978 -0.349992 126 0.000341 0.064920 -0.350170 127 -0.000073 -0.029910 -0.205427 128 -0.000010 -0.030586 -0.207693 129 0.000031 -0.030772 -0.210374 130 -0.000043 -0.031070 -0.209865 131 0.000054 -0.028783 -0.197125 132 -0.000013 -0.028982 -0.196073 133 0.150171 0.106223 0.012314 ---------------------------------------- Tot 0.144269 -0.327402 -1.625420 ---------------------------------------- Max 0.575862 Res 0.098981 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.150171 constrained Stress-tensor-Voigt (kbar): -19.23 -18.79 -9.26 -0.11 -0.47 0.02 (Free)E + p*V (eV/cell) -117929.1356 Target enthalpy (eV/cell) -117981.2805 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.756 1.816 -0.020 1.731 1.748 1.732 -0.095 -0.084 -0.100 0.007 0.005 0.004 0.006 0.008 2 6.744 1.849 -0.027 1.658 1.903 1.619 -0.077 -0.138 -0.072 0.006 0.006 0.004 0.006 0.006 3 6.738 1.847 -0.026 1.642 1.893 1.642 -0.074 -0.136 -0.077 0.006 0.006 0.003 0.006 0.007 4 6.753 1.863 -0.033 1.640 1.867 1.668 -0.078 -0.132 -0.074 0.006 0.007 0.006 0.007 0.006 5 6.739 1.846 -0.026 1.642 1.894 1.643 -0.074 -0.136 -0.077 0.006 0.006 0.003 0.006 0.007 6 6.747 1.864 -0.033 1.632 1.865 1.669 -0.077 -0.131 -0.074 0.006 0.007 0.006 0.006 0.006 7 6.752 1.847 -0.027 1.628 1.911 1.658 -0.076 -0.141 -0.075 0.007 0.006 0.004 0.006 0.006 8 6.739 1.847 -0.025 1.630 1.897 1.648 -0.076 -0.136 -0.075 0.007 0.006 0.004 0.006 0.007 9 6.763 1.816 -0.021 1.736 1.745 1.741 -0.096 -0.083 -0.103 0.007 0.004 0.003 0.006 0.008 10 6.751 1.846 -0.027 1.662 1.907 1.622 -0.078 -0.139 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.742 1.866 -0.033 1.659 1.866 1.632 -0.070 -0.131 -0.078 0.006 0.006 0.006 0.007 0.007 12 6.768 1.817 -0.023 1.742 1.748 1.740 -0.106 -0.086 -0.095 0.008 0.007 0.004 0.004 0.006 25 6.796 1.858 -0.040 1.760 1.741 1.750 -0.102 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 26 6.788 1.859 -0.039 1.747 1.748 1.743 -0.099 -0.106 -0.098 0.006 0.007 0.006 0.008 0.006 27 6.797 1.858 -0.040 1.760 1.744 1.748 -0.102 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.788 1.859 -0.039 1.746 1.752 1.740 -0.098 -0.107 -0.098 0.006 0.007 0.006 0.008 0.006 29 6.832 1.859 -0.046 1.783 1.749 1.772 -0.110 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.798 1.858 -0.040 1.757 1.740 1.757 -0.099 -0.105 -0.102 0.006 0.007 0.006 0.008 0.007 31 6.791 1.859 -0.040 1.750 1.751 1.740 -0.099 -0.107 -0.097 0.006 0.007 0.006 0.007 0.006 32 6.824 1.859 -0.045 1.774 1.741 1.777 -0.107 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.791 1.859 -0.040 1.750 1.752 1.739 -0.099 -0.107 -0.097 0.006 0.007 0.006 0.007 0.006 34 6.826 1.861 -0.046 1.776 1.743 1.775 -0.108 -0.101 -0.109 0.007 0.008 0.006 0.008 0.007 35 6.800 1.860 -0.042 1.754 1.752 1.750 -0.101 -0.108 -0.099 0.007 0.008 0.005 0.008 0.006 36 6.792 1.859 -0.040 1.740 1.754 1.748 -0.098 -0.107 -0.099 0.006 0.008 0.006 0.007 0.006 49 6.814 1.855 -0.041 1.761 1.753 1.762 -0.102 -0.104 -0.103 0.007 0.008 0.006 0.007 0.006 50 6.816 1.855 -0.041 1.767 1.751 1.762 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 51 6.829 1.854 -0.042 1.771 1.761 1.767 -0.106 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.816 1.855 -0.041 1.767 1.752 1.761 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.829 1.854 -0.043 1.771 1.760 1.769 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.815 1.855 -0.041 1.766 1.752 1.761 -0.103 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.812 1.856 -0.041 1.757 1.758 1.759 -0.101 -0.108 -0.101 0.007 0.008 0.006 0.008 0.007 56 6.824 1.856 -0.043 1.766 1.759 1.767 -0.105 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 57 6.812 1.856 -0.041 1.758 1.756 1.760 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.825 1.856 -0.043 1.767 1.760 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.825 1.856 -0.043 1.767 1.761 1.766 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.832 1.855 -0.043 1.769 1.763 1.772 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.765 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 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.158 0.359 0.222 1.970 1.979 1.969 1.980 1.961 0.009 0.007 0.009 0.006 0.009 0.232 0.231 0.214 14 11.138 0.316 0.256 1.954 1.974 1.964 1.973 1.949 0.010 0.009 0.011 0.010 0.011 0.231 0.236 0.234 15 11.155 0.358 0.221 1.969 1.979 1.969 1.980 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.231 0.215 16 11.138 0.314 0.258 1.954 1.975 1.964 1.973 1.949 0.010 0.009 0.011 0.009 0.011 0.230 0.236 0.234 17 11.148 0.299 0.296 1.979 1.967 1.969 1.982 1.968 0.007 0.007 0.009 0.006 0.004 0.223 0.231 0.201 18 11.148 0.334 0.236 1.957 1.981 1.969 1.976 1.969 0.008 0.006 0.010 0.008 0.009 0.206 0.234 0.244 19 11.149 0.329 0.247 1.950 1.974 1.966 1.976 1.960 0.010 0.009 0.011 0.008 0.010 0.235 0.234 0.230 20 11.150 0.291 0.303 1.971 1.977 1.969 1.970 1.976 0.004 0.007 0.009 0.007 0.006 0.210 0.231 0.220 21 11.147 0.329 0.247 1.950 1.974 1.966 1.976 1.960 0.010 0.009 0.011 0.008 0.010 0.234 0.234 0.229 22 11.152 0.293 0.304 1.972 1.977 1.967 1.969 1.976 0.004 0.007 0.009 0.007 0.006 0.207 0.230 0.222 23 11.132 0.319 0.249 1.955 1.973 1.961 1.974 1.955 0.011 0.009 0.011 0.009 0.011 0.230 0.234 0.231 24 11.162 0.328 0.250 1.965 1.975 1.969 1.976 1.950 0.009 0.008 0.010 0.007 0.009 0.234 0.236 0.236 37 11.199 0.388 0.209 1.976 1.979 1.974 1.978 1.973 0.006 0.005 0.007 0.006 0.006 0.231 0.225 0.234 38 11.188 0.373 0.217 1.974 1.979 1.972 1.979 1.974 0.006 0.005 0.008 0.006 0.006 0.234 0.224 0.232 39 11.164 0.334 0.235 1.975 1.979 1.973 1.979 1.974 0.006 0.005 0.006 0.005 0.006 0.228 0.227 0.231 40 11.195 0.383 0.212 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.231 41 11.167 0.336 0.234 1.976 1.979 1.973 1.979 1.975 0.006 0.005 0.006 0.005 0.006 0.229 0.227 0.231 42 11.198 0.384 0.212 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.236 0.226 0.231 43 11.195 0.386 0.210 1.974 1.979 1.974 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.230 0.223 0.235 44 11.192 0.352 0.232 1.976 1.978 1.973 1.978 1.975 0.006 0.006 0.007 0.005 0.006 0.235 0.231 0.234 45 11.184 0.350 0.232 1.975 1.979 1.973 1.978 1.976 0.005 0.005 0.007 0.005 0.006 0.228 0.229 0.237 46 11.165 0.329 0.240 1.976 1.978 1.973 1.979 1.975 0.005 0.005 0.007 0.005 0.005 0.231 0.228 0.229 47 11.193 0.384 0.211 1.974 1.979 1.974 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.229 0.223 0.235 48 11.188 0.344 0.237 1.975 1.979 1.972 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.234 0.232 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 0.227 0.233 62 11.173 0.326 0.241 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.232 0.232 63 11.170 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 64 11.162 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.005 0.230 0.228 0.232 65 11.170 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 66 11.159 0.318 0.243 1.976 1.980 1.974 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.226 0.231 67 11.168 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.227 0.229 68 11.177 0.344 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 69 11.176 0.345 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.229 70 11.174 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 0.229 0.231 71 11.176 0.344 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.229 72 11.175 0.344 0.230 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.229 0.231 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 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 0.229 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 2.044 0.505 0.035 0.201 0.233 0.209 0.117 0.073 0.112 0.139 0.104 0.070 0.105 0.141 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1430 MB siesta: ============================== Begin CG move = 70 ============================== outcoor: Atomic coordinates (fractional): 0.46430031 0.42785228 0.38016717 1 1 O 0.48298080 0.91239103 0.37766755 1 2 O 0.98747278 0.17023421 0.37591445 1 3 O 0.98209716 0.67200370 0.37920926 1 4 O 0.64782702 0.17006803 0.37589018 1 5 O 0.65343121 0.67166354 0.38002692 1 6 O 0.81731124 0.42081519 0.37780725 1 7 O 0.81808826 0.92349154 0.37564475 1 8 O 0.16863553 0.42885387 0.37883066 1 9 O 0.15230779 0.91219713 0.37708718 1 10 O 0.31761224 0.15927103 0.37987801 1 11 O 0.31713870 0.64943000 0.38012725 1 12 O 0.65075316 0.33783152 0.36801357 2 13 Zn 0.65286930 0.83677578 0.36785981 2 14 Zn 0.98423556 0.33805787 0.36795738 2 15 Zn 0.98241812 0.83710953 0.36731917 2 16 Zn 0.31767244 0.30791214 0.36163595 2 17 Zn 0.31801097 0.82925467 0.36805890 2 18 Zn 0.48442764 0.07870610 0.36764616 2 19 Zn 0.50688679 0.59763928 0.36119714 2 20 Zn 0.15084933 0.07862744 0.36760880 2 21 Zn 0.12932843 0.60341709 0.35964090 2 22 Zn 0.81774431 0.08964471 0.36582619 2 23 Zn 0.81743792 0.58803095 0.36806404 2 24 Zn 0.64817858 0.33184259 0.32452618 1 25 O 0.65041917 0.82806909 0.32386594 1 26 O 0.98667412 0.33227323 0.32448850 1 27 O 0.98452415 0.82820506 0.32335032 1 28 O 0.31749910 0.32929670 0.32150844 1 29 O 0.31773987 0.82823493 0.32474895 1 30 O 0.48327494 0.08090609 0.32329010 1 31 O 0.48268167 0.58183265 0.32116001 1 32 O 0.15209835 0.08084065 0.32325978 1 33 O 0.15017273 0.58355838 0.31990765 1 34 O 0.81770949 0.08165854 0.32236781 1 35 O 0.81485353 0.58003469 0.32387979 1 36 O 0.81750993 0.41218341 0.31024903 2 37 Zn 0.81711343 0.91269868 0.30980084 2 38 Zn 0.14963390 0.41263594 0.30886792 2 39 Zn 0.15111427 0.91281744 0.30983190 2 40 Zn 0.48555307 0.41243542 0.30880200 2 41 Zn 0.48455560 0.91282645 0.30997040 2 42 Zn 0.65005808 0.16403015 0.30930556 2 43 Zn 0.65317239 0.66433465 0.30782155 2 44 Zn 0.31765786 0.16043631 0.30771245 2 45 Zn 0.31784741 0.67019504 0.30736091 2 46 Zn 0.98543595 0.16403432 0.30934154 2 47 Zn 0.97465546 0.66405179 0.30773242 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 0.31490048 0.50122154 0.39112068 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 -7.4484 D Electric field for dipole correction = 0.000000 -0.000000 0.002059 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.2137 -117981.3164 -117981.3928 0.0374 -5.0686 Dipole moment in unit cell = -0.0000 0.0000 -7.5322 D Electric field for dipole correction = 0.000000 -0.000000 0.002082 Ry/Bohr/e siesta: 2 -117981.7152 -117981.1766 -117981.2530 1.1832 -4.9876 Dipole moment in unit cell = -0.0000 0.0000 -7.4481 D Electric field for dipole correction = 0.000000 -0.000000 0.002059 Ry/Bohr/e siesta: 3 -117981.2119 -117981.3115 -117981.3776 0.0357 -5.0735 Dipole moment in unit cell = -0.0000 0.0000 -7.4450 D Electric field for dipole correction = 0.000000 -0.000000 0.002058 Ry/Bohr/e siesta: 4 -117981.2115 -117981.3074 -117981.3837 0.0343 -5.0769 Dipole moment in unit cell = -0.0000 0.0000 -7.4211 D Electric field for dipole correction = 0.000000 -0.000000 0.002051 Ry/Bohr/e siesta: 5 -117981.2111 -117981.2977 -117981.3739 0.0309 -5.0835 Dipole moment in unit cell = -0.0000 0.0000 -7.4169 D Electric field for dipole correction = 0.000000 -0.000000 0.002050 Ry/Bohr/e siesta: 6 -117981.2111 -117981.2939 -117981.3702 0.0295 -5.0851 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: 7 -117981.2107 -117981.2631 -117981.3394 0.0188 -5.0868 Dipole moment in unit cell = -0.0000 0.0000 -7.4391 D Electric field for dipole correction = 0.000000 -0.000000 0.002056 Ry/Bohr/e siesta: 8 -117981.2102 -117981.2538 -117981.3302 0.0156 -5.0877 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 -117981.2096 -117981.2331 -117981.3099 0.0091 -5.0912 Dipole moment in unit cell = -0.0000 0.0000 -7.4563 D Electric field for dipole correction = 0.000000 -0.000000 0.002061 Ry/Bohr/e siesta: 10 -117981.2098 -117981.2229 -117981.3006 0.0073 -5.0875 Dipole moment in unit cell = -0.0000 0.0000 -7.4746 D Electric field for dipole correction = 0.000000 -0.000000 0.002066 Ry/Bohr/e siesta: 11 -117981.2100 -117981.2175 -117981.2944 0.0030 -5.0848 Dipole moment in unit cell = -0.0000 0.0000 -7.4686 D Electric field for dipole correction = 0.000000 -0.000000 0.002064 Ry/Bohr/e siesta: 12 -117981.2100 -117981.2130 -117981.2895 0.0026 -5.0848 Dipole moment in unit cell = -0.0000 0.0000 -7.4532 D Electric field for dipole correction = 0.000000 -0.000000 0.002060 Ry/Bohr/e siesta: 13 -117981.2099 -117981.2118 -117981.2882 0.0024 -5.0862 Dipole moment in unit cell = -0.0000 0.0000 -7.4421 D Electric field for dipole correction = 0.000000 -0.000000 0.002057 Ry/Bohr/e siesta: 14 -117981.2098 -117981.2106 -117981.2872 0.0008 -5.0869 Dipole moment in unit cell = -0.0000 0.0000 -7.4490 D Electric field for dipole correction = 0.000000 -0.000000 0.002059 Ry/Bohr/e siesta: 15 -117981.2098 -117981.2105 -117981.2873 0.0007 -5.0860 Dipole moment in unit cell = -0.0000 0.0000 -7.4490 D Electric field for dipole correction = 0.000000 -0.000000 0.002059 Ry/Bohr/e siesta: 16 -117981.2098 -117981.2104 -117981.2870 0.0012 -5.0856 Dipole moment in unit cell = -0.0000 0.0000 -7.4470 D Electric field for dipole correction = 0.000000 -0.000000 0.002058 Ry/Bohr/e siesta: 17 -117981.2099 -117981.2100 -117981.2866 0.0004 -5.0852 Dipole moment in unit cell = -0.0000 0.0000 -7.4493 D Electric field for dipole correction = 0.000000 -0.000000 0.002059 Ry/Bohr/e siesta: E_KS(eV) = -117981.2097 siesta: Atomic forces (eV/Ang): 1 -0.013787 -0.000785 0.015450 2 -0.010701 -0.006531 0.017624 3 0.011754 -0.012092 -0.007141 4 0.009083 -0.009050 0.038103 5 0.003342 -0.007206 0.004483 6 0.007044 0.026217 -0.002702 7 -0.005490 0.041568 0.022480 8 -0.049615 -0.008635 0.052742 9 -0.021971 -0.001536 0.009298 10 0.019466 -0.021749 0.029203 11 -0.008707 -0.009008 -0.028090 12 -0.021962 -0.036976 -0.003520 13 0.016142 0.005430 -0.006581 14 -0.016145 0.015518 -0.074416 15 0.004674 -0.000059 -0.004619 16 -0.004357 0.024681 0.041097 17 0.005925 -0.002241 -0.038752 18 0.013141 -0.023959 -0.001860 19 -0.000275 -0.038761 0.016385 20 0.035518 0.005841 0.013289 21 0.001372 0.037025 0.012944 22 0.033484 0.036849 -0.003538 23 -0.012409 -0.029705 -0.006573 24 -0.003692 -0.001861 0.002566 25 0.011783 -0.000095 -0.001024 26 -0.003170 -0.001156 -0.053893 27 -0.016732 -0.018370 -0.009728 28 -0.001779 -0.004087 0.042271 29 0.015263 0.006415 -0.014690 30 -0.000833 0.042497 0.028991 31 -0.010709 -0.010835 0.015264 32 -0.010091 -0.009541 -0.030337 33 0.016137 -0.010404 0.017918 34 0.007159 -0.003975 -0.033029 35 -0.009321 -0.010849 -0.012828 36 0.010199 0.023486 -0.018477 37 -0.005269 -0.002655 -0.002520 38 0.035636 -0.004789 -0.003766 39 -0.005955 -0.029063 -0.006164 40 -0.020763 -0.011386 0.019315 41 0.008617 -0.013531 0.010535 42 -0.004655 0.008365 0.000027 43 -0.010131 -0.016966 -0.007438 44 -0.002296 -0.008931 -0.007649 45 0.004629 -0.008905 0.010151 46 -0.005183 0.003711 -0.012374 47 -0.002920 0.001437 0.006414 48 0.010888 0.018587 -0.011078 49 -0.005681 0.009864 0.569171 50 -0.015496 -0.079625 0.341336 51 0.014193 -0.005111 0.067012 52 0.061183 -0.051598 0.413401 53 -0.004412 0.020497 0.080171 54 -0.046768 -0.069416 0.461001 55 -0.047727 0.054964 0.571484 56 0.011214 -0.001074 0.258472 57 0.039986 0.046932 0.496442 58 -0.070777 -0.007577 0.092176 59 0.002112 0.011957 0.174501 60 0.033447 0.048889 0.019614 61 -0.012310 0.038695 0.130598 62 -0.004640 -0.060909 -0.039174 63 0.080724 0.015142 0.050821 64 0.009272 -0.013804 -0.010718 65 -0.059875 0.010172 0.053993 66 -0.013208 -0.019873 0.059020 67 -0.019176 -0.029859 -0.099617 68 -0.002170 0.059296 -0.148968 69 -0.030944 -0.077183 -0.072838 70 -0.015471 0.049837 -0.067814 71 0.052191 -0.083831 -0.087204 72 0.022958 0.068131 -0.089650 73 0.001253 -0.001538 -0.054443 74 -0.004379 0.015187 -0.014584 75 -0.007710 0.001312 -0.033450 76 0.000724 0.013643 0.004503 77 0.010864 0.001299 -0.038066 78 0.006313 0.015231 -0.006927 79 0.003030 0.005053 0.021271 80 0.000767 -0.011742 0.015348 81 0.004322 0.012975 -0.009005 82 0.005711 -0.011732 0.013974 83 -0.004711 0.013913 0.000756 84 -0.004457 -0.016278 0.022848 85 -0.005252 0.035087 0.101211 86 -0.002268 0.038592 0.078828 87 -0.002444 0.035715 0.091531 88 -0.004554 0.041087 0.078960 89 0.005664 0.032306 0.108444 90 0.003924 0.037817 0.082176 91 -0.007690 -0.025568 -0.100261 92 -0.001674 -0.011760 -0.108706 93 0.001706 -0.028067 -0.101320 94 0.001869 -0.008001 -0.105130 95 0.005022 -0.028324 -0.111179 96 -0.000768 -0.006551 -0.105798 97 0.000314 0.023399 0.155200 98 0.001255 0.020010 0.159839 99 0.001250 0.022752 0.152314 100 0.000979 0.020913 0.159119 101 -0.001078 0.021830 0.152533 102 -0.000743 0.020499 0.159877 103 0.001919 -0.015076 0.013922 104 0.001906 -0.021098 0.015172 105 -0.002587 -0.014772 0.015077 106 -0.001235 -0.019226 0.013928 107 0.001071 -0.013739 0.016091 108 0.000470 -0.018493 0.017209 109 0.001248 -0.169996 -0.168325 110 0.000677 -0.169569 -0.172090 111 -0.001478 -0.169065 -0.168556 112 -0.000781 -0.168945 -0.171483 113 -0.000842 -0.168076 -0.168345 114 -0.000836 -0.170519 -0.171506 115 -0.001593 0.067756 -0.202091 116 -0.001746 0.071521 -0.203494 117 0.000894 0.067464 -0.201129 118 0.000015 0.069706 -0.204604 119 0.000382 0.065499 -0.204476 120 -0.000126 0.070863 -0.203275 121 -0.000524 0.067512 -0.342255 122 -0.000369 0.066223 -0.339040 123 -0.000030 0.068467 -0.337162 124 0.000240 0.067175 -0.335928 125 0.000418 0.066911 -0.350198 126 0.000328 0.064885 -0.350387 127 -0.000074 -0.029869 -0.205151 128 -0.000010 -0.030551 -0.207406 129 0.000031 -0.030728 -0.210099 130 -0.000042 -0.031033 -0.209581 131 0.000055 -0.028739 -0.196849 132 -0.000015 -0.028945 -0.195790 133 0.026453 0.013233 0.004216 ---------------------------------------- Tot 0.012014 -0.335714 -1.406746 ---------------------------------------- Max 0.571484 Res 0.095476 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.074416 constrained Stress-tensor-Voigt (kbar): -19.35 -18.93 -9.39 -0.09 -0.46 0.05 (Free)E + p*V (eV/cell) -117928.7123 Target enthalpy (eV/cell) -117981.2864 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 1.816 -0.020 1.732 1.747 1.733 -0.095 -0.084 -0.101 0.007 0.005 0.004 0.006 0.008 2 6.748 1.847 -0.027 1.660 1.907 1.621 -0.078 -0.139 -0.073 0.007 0.006 0.004 0.006 0.006 3 6.738 1.847 -0.026 1.642 1.894 1.641 -0.074 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 4 6.752 1.864 -0.033 1.640 1.866 1.668 -0.078 -0.132 -0.074 0.006 0.007 0.006 0.007 0.006 5 6.739 1.846 -0.026 1.642 1.894 1.642 -0.074 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 6 6.749 1.864 -0.033 1.633 1.866 1.669 -0.077 -0.132 -0.074 0.006 0.007 0.006 0.006 0.006 7 6.753 1.846 -0.027 1.628 1.911 1.658 -0.076 -0.141 -0.075 0.007 0.006 0.004 0.006 0.006 8 6.740 1.847 -0.025 1.630 1.897 1.649 -0.076 -0.136 -0.075 0.007 0.006 0.004 0.006 0.007 9 6.760 1.815 -0.020 1.735 1.745 1.738 -0.095 -0.083 -0.102 0.007 0.004 0.003 0.006 0.008 10 6.750 1.846 -0.027 1.662 1.906 1.623 -0.078 -0.139 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.743 1.866 -0.033 1.659 1.869 1.632 -0.071 -0.132 -0.078 0.006 0.006 0.005 0.007 0.007 12 6.770 1.817 -0.023 1.745 1.749 1.740 -0.107 -0.086 -0.095 0.009 0.007 0.004 0.004 0.006 25 6.796 1.858 -0.040 1.759 1.741 1.749 -0.102 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 26 6.788 1.859 -0.039 1.746 1.750 1.743 -0.098 -0.106 -0.098 0.006 0.007 0.006 0.008 0.006 27 6.797 1.858 -0.040 1.760 1.744 1.748 -0.102 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.791 1.859 -0.040 1.748 1.753 1.742 -0.099 -0.107 -0.098 0.006 0.007 0.006 0.008 0.006 29 6.832 1.859 -0.046 1.783 1.749 1.772 -0.110 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.798 1.858 -0.040 1.757 1.740 1.757 -0.099 -0.105 -0.102 0.006 0.007 0.006 0.008 0.007 31 6.791 1.859 -0.040 1.750 1.751 1.739 -0.099 -0.107 -0.097 0.006 0.007 0.006 0.007 0.006 32 6.824 1.859 -0.045 1.773 1.741 1.777 -0.107 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.791 1.859 -0.040 1.751 1.752 1.739 -0.099 -0.107 -0.097 0.006 0.008 0.006 0.007 0.006 34 6.826 1.861 -0.046 1.776 1.743 1.775 -0.108 -0.101 -0.109 0.007 0.008 0.006 0.008 0.007 35 6.801 1.860 -0.042 1.754 1.752 1.750 -0.101 -0.108 -0.099 0.007 0.008 0.005 0.008 0.006 36 6.792 1.859 -0.040 1.740 1.755 1.747 -0.098 -0.107 -0.098 0.006 0.008 0.006 0.007 0.006 49 6.814 1.855 -0.041 1.761 1.753 1.762 -0.102 -0.104 -0.103 0.007 0.008 0.006 0.007 0.006 50 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 51 6.829 1.854 -0.042 1.771 1.761 1.767 -0.106 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.816 1.855 -0.041 1.767 1.752 1.761 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.829 1.854 -0.042 1.771 1.760 1.769 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.815 1.855 -0.041 1.766 1.752 1.761 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.812 1.856 -0.041 1.757 1.758 1.759 -0.101 -0.108 -0.101 0.007 0.008 0.006 0.008 0.007 56 6.824 1.856 -0.043 1.766 1.759 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.812 1.856 -0.041 1.758 1.756 1.760 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.826 1.856 -0.043 1.767 1.760 1.768 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.825 1.856 -0.043 1.767 1.761 1.765 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.831 1.855 -0.043 1.769 1.763 1.772 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.765 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 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.159 0.360 0.222 1.970 1.979 1.970 1.980 1.961 0.009 0.007 0.009 0.006 0.009 0.232 0.231 0.214 14 11.137 0.315 0.256 1.954 1.974 1.964 1.973 1.949 0.010 0.009 0.011 0.010 0.011 0.230 0.236 0.233 15 11.155 0.357 0.221 1.969 1.979 1.969 1.980 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.231 0.215 16 11.137 0.311 0.259 1.954 1.974 1.964 1.973 1.949 0.010 0.009 0.011 0.010 0.011 0.231 0.237 0.235 17 11.148 0.300 0.295 1.979 1.967 1.969 1.982 1.968 0.007 0.007 0.009 0.006 0.004 0.223 0.231 0.201 18 11.147 0.334 0.236 1.957 1.981 1.969 1.976 1.969 0.008 0.006 0.010 0.008 0.009 0.205 0.234 0.244 19 11.147 0.329 0.247 1.950 1.974 1.966 1.976 1.960 0.010 0.009 0.011 0.008 0.010 0.234 0.234 0.229 20 11.151 0.292 0.302 1.971 1.977 1.969 1.970 1.976 0.004 0.007 0.009 0.007 0.006 0.210 0.231 0.220 21 11.146 0.328 0.247 1.949 1.974 1.965 1.976 1.960 0.010 0.009 0.011 0.008 0.010 0.234 0.234 0.229 22 11.152 0.293 0.305 1.972 1.977 1.967 1.969 1.976 0.004 0.007 0.009 0.007 0.006 0.208 0.230 0.222 23 11.131 0.319 0.249 1.955 1.973 1.961 1.974 1.954 0.011 0.009 0.011 0.009 0.011 0.230 0.234 0.231 24 11.161 0.327 0.250 1.965 1.975 1.969 1.976 1.950 0.009 0.008 0.010 0.007 0.009 0.234 0.236 0.236 37 11.200 0.389 0.209 1.976 1.979 1.974 1.979 1.973 0.006 0.005 0.007 0.006 0.006 0.231 0.225 0.234 38 11.186 0.369 0.218 1.974 1.979 1.972 1.979 1.974 0.006 0.005 0.008 0.006 0.006 0.234 0.224 0.232 39 11.164 0.334 0.235 1.975 1.979 1.973 1.979 1.974 0.006 0.005 0.006 0.005 0.006 0.228 0.227 0.231 40 11.194 0.380 0.213 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.231 41 11.166 0.335 0.235 1.975 1.979 1.973 1.979 1.974 0.006 0.005 0.006 0.005 0.006 0.228 0.227 0.231 42 11.197 0.382 0.213 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.236 0.225 0.231 43 11.195 0.386 0.210 1.974 1.979 1.974 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.230 0.223 0.235 44 11.191 0.350 0.233 1.976 1.978 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.235 0.231 0.234 45 11.183 0.349 0.232 1.975 1.979 1.973 1.978 1.976 0.006 0.005 0.007 0.006 0.006 0.228 0.229 0.237 46 11.166 0.329 0.240 1.975 1.978 1.973 1.979 1.975 0.005 0.005 0.007 0.005 0.005 0.232 0.228 0.229 47 11.193 0.383 0.211 1.974 1.979 1.974 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.230 0.223 0.235 48 11.186 0.342 0.238 1.975 1.979 1.972 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.234 0.232 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 11.173 0.326 0.241 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.232 0.232 63 11.170 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.230 0.233 64 11.162 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.230 0.228 0.232 65 11.170 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.230 0.233 66 11.159 0.318 0.243 1.976 1.980 1.974 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.226 0.231 67 11.167 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.227 0.229 68 11.178 0.344 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.231 0.231 69 11.176 0.345 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.229 70 11.173 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 0.229 0.231 71 11.176 0.344 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.229 72 11.174 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 0.229 0.231 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 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 0.504 0.035 0.201 0.233 0.209 0.116 0.073 0.112 0.139 0.104 0.071 0.106 0.141 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 26. Mean atomic displacement = 0.0061 * Maximum dynamic memory allocated = 1432 MB siesta: ============================== Begin CG move = 71 ============================== outcoor: Atomic coordinates (fractional): 0.46409728 0.42782926 0.38018665 1 1 O 0.48284037 0.91231245 0.37791292 1 2 O 0.98762039 0.17014789 0.37589907 1 3 O 0.98200709 0.67176756 0.37933901 1 4 O 0.64776016 0.17000838 0.37588842 1 5 O 0.65325476 0.67185332 0.38008558 1 6 O 0.81721348 0.42122591 0.37787326 1 7 O 0.81739091 0.92358324 0.37595312 1 8 O 0.16848137 0.42893546 0.37879192 1 9 O 0.15269335 0.91206080 0.37726295 1 10 O 0.31754280 0.15906034 0.37988136 1 11 O 0.31677304 0.64918244 0.38014738 1 12 O 0.65089225 0.33787571 0.36800111 2 13 Zn 0.65268113 0.83694108 0.36772945 2 14 Zn 0.98424834 0.33812368 0.36793622 2 15 Zn 0.98225319 0.83743517 0.36768622 2 16 Zn 0.31770875 0.30766320 0.36158441 2 17 Zn 0.31816717 0.82911025 0.36805810 2 18 Zn 0.48443393 0.07828977 0.36768623 2 19 Zn 0.50711767 0.59767121 0.36124144 2 20 Zn 0.15085663 0.07885664 0.36763146 2 21 Zn 0.12961589 0.60383492 0.35964193 2 22 Zn 0.81760721 0.08938548 0.36582766 2 23 Zn 0.81721298 0.58808877 0.36806928 2 24 Zn 0.64828343 0.33190890 0.32454410 1 25 O 0.65034880 0.82815895 0.32387180 1 26 O 0.98637565 0.33228039 0.32445241 1 27 O 0.98445792 0.82821995 0.32354802 1 28 O 0.31762977 0.32938978 0.32152028 1 29 O 0.31778025 0.82840339 0.32481656 1 30 O 0.48316165 0.08075828 0.32332682 1 31 O 0.48267286 0.58173364 0.32111105 1 32 O 0.15223289 0.08069970 0.32328640 1 33 O 0.15011536 0.58351418 0.31982913 1 34 O 0.81759641 0.08164258 0.32234161 1 35 O 0.81490097 0.58028887 0.32385697 1 36 O 0.81739789 0.41222874 0.31023106 2 37 Zn 0.81753189 0.91265101 0.30982391 2 38 Zn 0.14962437 0.41233122 0.30886115 2 39 Zn 0.15087410 0.91261391 0.30990642 2 40 Zn 0.48556973 0.41225957 0.30882456 2 41 Zn 0.48448290 0.91286768 0.31000800 2 42 Zn 0.64996846 0.16398439 0.30929734 2 43 Zn 0.65317828 0.66442450 0.30783499 2 44 Zn 0.31770262 0.16041682 0.30773032 2 45 Zn 0.31775213 0.66997170 0.30730542 2 46 Zn 0.98537647 0.16418411 0.30935108 2 47 Zn 0.97467848 0.66438786 0.30772426 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 0.31500015 0.50128051 0.39111513 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 -7.4541 D Electric field for dipole correction = 0.000000 -0.000000 0.002060 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.2138 -117981.1270 -117981.2037 0.0254 -5.1111 Dipole moment in unit cell = -0.0000 0.0000 -9.3718 D Electric field for dipole correction = 0.000000 -0.000000 0.002590 Ry/Bohr/e siesta: 2 -117981.6727 -117981.1536 -117981.2314 1.0900 -4.6230 Dipole moment in unit cell = -0.0000 0.0000 -7.5280 D Electric field for dipole correction = 0.000000 -0.000000 0.002081 Ry/Bohr/e siesta: 3 -117981.2130 -117981.1297 -117981.1977 0.0243 -5.1000 Dipole moment in unit cell = -0.0000 0.0000 -7.5575 D Electric field for dipole correction = 0.000000 -0.000000 0.002089 Ry/Bohr/e siesta: 4 -117981.2129 -117981.1319 -117981.2081 0.0234 -5.0942 Dipole moment in unit cell = -0.0000 0.0000 -7.5312 D Electric field for dipole correction = 0.000000 -0.000000 0.002082 Ry/Bohr/e siesta: 5 -117981.2120 -117981.1369 -117981.2125 0.0220 -5.0938 Dipole moment in unit cell = -0.0000 0.0000 -7.5053 D Electric field for dipole correction = 0.000000 -0.000000 0.002074 Ry/Bohr/e siesta: 6 -117981.2116 -117981.1408 -117981.2171 0.0209 -5.0948 Dipole moment in unit cell = -0.0000 0.0000 -7.5720 D Electric field for dipole correction = 0.000000 -0.000000 0.002093 Ry/Bohr/e siesta: 7 -117981.2133 -117981.1770 -117981.2538 0.0097 -5.0759 Dipole moment in unit cell = -0.0000 0.0000 -7.5532 D Electric field for dipole correction = 0.000000 -0.000000 0.002088 Ry/Bohr/e siesta: 8 -117981.2130 -117981.1802 -117981.2551 0.0088 -5.0781 Dipole moment in unit cell = -0.0000 0.0000 -7.4976 D Electric field for dipole correction = 0.000000 -0.000000 0.002072 Ry/Bohr/e siesta: 9 -117981.2126 -117981.1916 -117981.2668 0.0056 -5.0843 Dipole moment in unit cell = -0.0000 0.0000 -7.4881 D Electric field for dipole correction = 0.000000 -0.000000 0.002070 Ry/Bohr/e siesta: 10 -117981.2128 -117981.1986 -117981.2744 0.0041 -5.0855 Dipole moment in unit cell = -0.0000 0.0000 -7.4485 D Electric field for dipole correction = 0.000000 -0.000000 0.002059 Ry/Bohr/e siesta: 11 -117981.2124 -117981.2044 -117981.2801 0.0025 -5.0908 Dipole moment in unit cell = -0.0000 0.0000 -7.4593 D Electric field for dipole correction = 0.000000 -0.000000 0.002062 Ry/Bohr/e siesta: 12 -117981.2122 -117981.2063 -117981.2826 0.0021 -5.0904 Dipole moment in unit cell = -0.0000 0.0000 -7.4790 D Electric field for dipole correction = 0.000000 -0.000000 0.002067 Ry/Bohr/e siesta: 13 -117981.2120 -117981.2086 -117981.2848 0.0014 -5.0894 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: 14 -117981.2118 -117981.2103 -117981.2864 0.0008 -5.0891 Dipole moment in unit cell = -0.0000 0.0000 -7.4898 D Electric field for dipole correction = 0.000000 -0.000000 0.002070 Ry/Bohr/e siesta: 15 -117981.2118 -117981.2105 -117981.2867 0.0006 -5.0891 Dipole moment in unit cell = -0.0000 0.0000 -7.4878 D Electric field for dipole correction = 0.000000 -0.000000 0.002070 Ry/Bohr/e siesta: 16 -117981.2117 -117981.2108 -117981.2870 0.0005 -5.0898 Dipole moment in unit cell = -0.0000 0.0000 -7.4851 D Electric field for dipole correction = 0.000000 -0.000000 0.002069 Ry/Bohr/e siesta: E_KS(eV) = -117981.2108 siesta: Atomic forces (eV/Ang): 1 0.036424 -0.019298 -0.005667 2 0.004363 -0.032740 -0.010031 3 -0.045802 0.010824 -0.013820 4 0.026749 0.015784 0.011521 5 -0.003704 0.007872 -0.006383 6 0.027725 0.040758 -0.014331 7 0.014396 -0.033558 0.008005 8 0.013480 -0.021866 0.014473 9 0.022631 0.000450 0.009569 10 -0.008403 0.031733 0.023544 11 0.026599 0.016642 -0.028139 12 0.015722 0.041660 -0.024751 13 0.008359 -0.007634 0.011883 14 -0.023670 -0.008090 -0.002233 15 -0.020675 0.003256 0.017492 16 -0.013546 -0.038183 -0.042113 17 -0.005936 0.010665 0.040639 18 0.000167 0.001150 0.012421 19 0.001150 0.043480 0.011788 20 -0.011594 -0.016202 -0.050286 21 0.007191 -0.082070 0.004843 22 -0.038202 0.046061 -0.026122 23 0.027453 0.016184 -0.000302 24 0.031900 0.028930 -0.000715 25 0.006759 -0.018118 -0.001977 26 0.016589 0.007393 -0.057148 27 0.005862 -0.013397 0.009884 28 0.000694 -0.005168 0.046494 29 -0.004023 -0.018054 -0.033209 30 -0.005092 -0.024285 0.000685 31 0.005522 0.011452 0.018799 32 -0.001378 0.005096 0.024740 33 -0.010427 0.009149 0.010192 34 -0.007266 -0.006968 0.020684 35 0.004301 -0.015814 0.003389 36 0.010482 -0.000209 -0.007853 37 0.008253 0.019395 -0.011938 38 -0.018480 0.001426 -0.018864 39 -0.011044 0.042157 -0.005586 40 0.004739 0.024234 0.005101 41 0.021152 0.030664 -0.006108 42 -0.004268 -0.005145 -0.022264 43 -0.010297 -0.016217 0.002690 44 -0.012428 -0.017612 -0.017909 45 -0.004687 -0.012776 0.002553 46 0.010999 0.069611 0.048806 47 0.013470 -0.030990 0.005507 48 0.012266 0.002833 0.005995 49 -0.006976 0.009936 0.565083 50 -0.012029 -0.083041 0.353111 51 0.015270 -0.009067 0.065029 52 0.057584 -0.056518 0.438036 53 -0.004380 0.016774 0.086552 54 -0.046834 -0.069775 0.471594 55 -0.049851 0.055491 0.574097 56 0.011763 0.001540 0.260356 57 0.040697 0.047202 0.499268 58 -0.071124 -0.000962 0.089777 59 0.002948 0.012898 0.185355 60 0.033444 0.052734 0.000757 61 -0.010915 0.038151 0.131956 62 -0.006701 -0.060160 -0.037403 63 0.079526 0.012395 0.049964 64 0.013515 -0.015732 -0.008485 65 -0.060205 0.007636 0.057019 66 -0.015408 -0.021968 0.060744 67 -0.017582 -0.028996 -0.100835 68 -0.002486 0.063863 -0.147255 69 -0.031003 -0.077531 -0.073827 70 -0.013368 0.052184 -0.072941 71 0.050423 -0.081986 -0.088572 72 0.021357 0.067823 -0.086782 73 0.001076 -0.001441 -0.054130 74 -0.003938 0.015193 -0.014888 75 -0.007584 0.001793 -0.033698 76 0.000195 0.013732 0.004233 77 0.010890 0.001540 -0.038439 78 0.006412 0.015368 -0.006053 79 0.002883 0.004998 0.020742 80 0.000640 -0.012269 0.014779 81 0.004277 0.013095 -0.009246 82 0.005498 -0.011862 0.013052 83 -0.004534 0.013586 0.000474 84 -0.004105 -0.015961 0.022018 85 -0.005087 0.035083 0.101500 86 -0.002590 0.038999 0.078839 87 -0.002518 0.035726 0.091671 88 -0.004213 0.041345 0.078653 89 0.005566 0.032387 0.108362 90 0.003910 0.038003 0.082807 91 -0.007590 -0.025913 -0.100207 92 -0.001800 -0.011857 -0.108237 93 0.001652 -0.028022 -0.101199 94 0.001865 -0.008377 -0.104892 95 0.004978 -0.028368 -0.110854 96 -0.000643 -0.006770 -0.105316 97 0.000330 0.023459 0.155063 98 0.001144 0.019988 0.159809 99 0.001237 0.022822 0.152328 100 0.001038 0.020884 0.159051 101 -0.001049 0.021882 0.152481 102 -0.000718 0.020491 0.159778 103 0.001932 -0.015095 0.013839 104 0.001937 -0.021042 0.015025 105 -0.002584 -0.014802 0.015031 106 -0.001257 -0.019233 0.013797 107 0.001056 -0.013719 0.016100 108 0.000493 -0.018497 0.017076 109 0.001229 -0.170079 -0.168362 110 0.000699 -0.169647 -0.172130 111 -0.001442 -0.169176 -0.168588 112 -0.000783 -0.168998 -0.171594 113 -0.000860 -0.168179 -0.168413 114 -0.000851 -0.170591 -0.171529 115 -0.001612 0.067806 -0.202132 116 -0.001737 0.071590 -0.203453 117 0.000885 0.067525 -0.201151 118 0.000008 0.069759 -0.204553 119 0.000416 0.065526 -0.204482 120 -0.000124 0.070941 -0.203265 121 -0.000519 0.067596 -0.341895 122 -0.000379 0.066325 -0.338673 123 -0.000022 0.068558 -0.336792 124 0.000243 0.067270 -0.335562 125 0.000400 0.067022 -0.349829 126 0.000323 0.064968 -0.350023 127 -0.000073 -0.029939 -0.205637 128 -0.000011 -0.030618 -0.207896 129 0.000030 -0.030800 -0.210585 130 -0.000041 -0.031101 -0.210071 131 0.000054 -0.028808 -0.197333 132 -0.000016 -0.029014 -0.196281 133 -0.057661 -0.076123 0.009271 ---------------------------------------- Tot 0.049095 -0.253677 -1.415061 ---------------------------------------- Max 0.574097 Res 0.096413 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.082070 constrained Stress-tensor-Voigt (kbar): -19.27 -18.81 -9.29 -0.11 -0.42 0.03 (Free)E + p*V (eV/cell) -117929.0430 Target enthalpy (eV/cell) -117981.2870 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 1.816 -0.020 1.732 1.747 1.734 -0.095 -0.084 -0.101 0.007 0.005 0.004 0.006 0.008 2 6.746 1.848 -0.027 1.659 1.905 1.620 -0.077 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 3 6.738 1.847 -0.026 1.642 1.893 1.641 -0.074 -0.136 -0.077 0.006 0.006 0.003 0.006 0.007 4 6.750 1.864 -0.033 1.638 1.865 1.668 -0.078 -0.132 -0.074 0.006 0.007 0.006 0.007 0.006 5 6.738 1.847 -0.026 1.642 1.893 1.642 -0.074 -0.136 -0.077 0.006 0.006 0.003 0.006 0.007 6 6.747 1.864 -0.033 1.632 1.864 1.669 -0.077 -0.131 -0.074 0.006 0.007 0.006 0.007 0.006 7 6.752 1.847 -0.027 1.627 1.911 1.658 -0.075 -0.140 -0.076 0.007 0.006 0.004 0.006 0.006 8 6.739 1.847 -0.025 1.629 1.897 1.648 -0.075 -0.135 -0.075 0.007 0.006 0.004 0.006 0.007 9 6.759 1.815 -0.020 1.734 1.745 1.737 -0.095 -0.083 -0.101 0.007 0.004 0.003 0.006 0.008 10 6.749 1.846 -0.027 1.662 1.906 1.622 -0.078 -0.139 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.743 1.866 -0.033 1.659 1.868 1.632 -0.071 -0.132 -0.078 0.006 0.006 0.005 0.007 0.007 12 6.773 1.817 -0.023 1.748 1.749 1.740 -0.108 -0.086 -0.095 0.009 0.007 0.004 0.004 0.006 25 6.796 1.858 -0.040 1.760 1.741 1.749 -0.102 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 26 6.789 1.859 -0.039 1.747 1.750 1.743 -0.099 -0.106 -0.098 0.006 0.007 0.006 0.008 0.006 27 6.798 1.858 -0.040 1.760 1.745 1.748 -0.102 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.790 1.859 -0.040 1.747 1.753 1.741 -0.099 -0.107 -0.098 0.006 0.007 0.006 0.008 0.006 29 6.833 1.859 -0.046 1.784 1.749 1.772 -0.111 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.797 1.858 -0.040 1.758 1.739 1.756 -0.100 -0.105 -0.102 0.006 0.007 0.006 0.008 0.006 31 6.791 1.859 -0.040 1.750 1.751 1.740 -0.099 -0.107 -0.097 0.006 0.007 0.006 0.007 0.006 32 6.823 1.859 -0.045 1.773 1.741 1.777 -0.107 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.791 1.859 -0.040 1.751 1.751 1.739 -0.099 -0.107 -0.097 0.006 0.007 0.006 0.007 0.006 34 6.826 1.861 -0.046 1.775 1.743 1.775 -0.108 -0.101 -0.109 0.007 0.008 0.006 0.008 0.007 35 6.801 1.860 -0.042 1.754 1.752 1.750 -0.101 -0.108 -0.099 0.007 0.008 0.005 0.008 0.006 36 6.792 1.859 -0.040 1.740 1.755 1.747 -0.098 -0.107 -0.098 0.006 0.008 0.006 0.007 0.006 49 6.814 1.855 -0.041 1.761 1.753 1.762 -0.102 -0.104 -0.103 0.007 0.008 0.006 0.007 0.006 50 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 51 6.829 1.854 -0.042 1.771 1.761 1.767 -0.106 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.816 1.855 -0.041 1.767 1.752 1.761 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.829 1.854 -0.042 1.771 1.760 1.769 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.815 1.855 -0.041 1.766 1.752 1.761 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.812 1.856 -0.041 1.757 1.757 1.759 -0.101 -0.108 -0.101 0.007 0.008 0.006 0.008 0.007 56 6.824 1.856 -0.043 1.766 1.759 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.812 1.856 -0.041 1.758 1.756 1.760 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.826 1.856 -0.043 1.767 1.760 1.768 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.825 1.856 -0.043 1.767 1.761 1.765 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.832 1.855 -0.043 1.769 1.763 1.772 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.765 1.749 1.768 -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 1.773 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 11.160 0.361 0.222 1.970 1.979 1.970 1.980 1.961 0.009 0.007 0.009 0.006 0.009 0.232 0.231 0.214 14 11.138 0.314 0.257 1.954 1.974 1.964 1.973 1.950 0.010 0.009 0.011 0.010 0.011 0.231 0.236 0.234 15 11.156 0.359 0.221 1.970 1.979 1.969 1.980 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.230 0.215 16 11.138 0.314 0.258 1.954 1.975 1.964 1.973 1.949 0.010 0.009 0.011 0.009 0.011 0.230 0.236 0.234 17 11.148 0.300 0.295 1.979 1.967 1.969 1.982 1.969 0.007 0.007 0.009 0.006 0.004 0.223 0.231 0.201 18 11.147 0.333 0.237 1.957 1.981 1.969 1.976 1.969 0.008 0.006 0.010 0.008 0.009 0.205 0.234 0.245 19 11.147 0.329 0.247 1.949 1.974 1.966 1.976 1.960 0.010 0.009 0.011 0.008 0.010 0.234 0.234 0.229 20 11.153 0.294 0.302 1.971 1.977 1.969 1.970 1.976 0.004 0.007 0.009 0.007 0.006 0.210 0.231 0.220 21 11.146 0.328 0.247 1.949 1.974 1.965 1.976 1.960 0.010 0.009 0.011 0.008 0.010 0.234 0.234 0.229 22 11.153 0.294 0.303 1.972 1.977 1.968 1.970 1.976 0.004 0.007 0.009 0.007 0.006 0.208 0.230 0.222 23 11.133 0.320 0.248 1.955 1.972 1.961 1.974 1.955 0.011 0.009 0.011 0.009 0.011 0.230 0.234 0.231 24 11.162 0.327 0.251 1.965 1.974 1.969 1.976 1.949 0.009 0.008 0.010 0.007 0.009 0.234 0.236 0.236 37 11.200 0.389 0.209 1.976 1.979 1.974 1.978 1.973 0.006 0.005 0.007 0.006 0.006 0.231 0.225 0.234 38 11.187 0.370 0.218 1.974 1.979 1.972 1.979 1.974 0.006 0.005 0.008 0.006 0.006 0.234 0.224 0.232 39 11.164 0.334 0.235 1.975 1.979 1.973 1.979 1.974 0.006 0.005 0.006 0.005 0.006 0.228 0.227 0.230 40 11.195 0.382 0.212 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.231 41 11.166 0.334 0.235 1.975 1.979 1.973 1.979 1.974 0.006 0.005 0.006 0.005 0.006 0.229 0.227 0.231 42 11.197 0.382 0.213 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.236 0.226 0.231 43 11.195 0.386 0.210 1.974 1.979 1.974 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.230 0.223 0.235 44 11.191 0.350 0.233 1.976 1.978 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.235 0.231 0.234 45 11.184 0.349 0.232 1.975 1.979 1.973 1.978 1.976 0.005 0.005 0.007 0.005 0.006 0.228 0.229 0.237 46 11.167 0.330 0.239 1.975 1.978 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.231 0.228 0.230 47 11.194 0.384 0.211 1.974 1.979 1.974 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.230 0.223 0.235 48 11.187 0.343 0.238 1.975 1.979 1.972 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.234 0.232 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 0.227 0.233 62 11.173 0.326 0.241 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.232 0.232 63 11.170 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.230 0.233 64 11.162 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.005 0.230 0.228 0.232 65 11.170 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 66 11.159 0.317 0.243 1.976 1.980 1.974 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.226 0.231 67 11.167 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.227 0.229 68 11.178 0.344 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 11.176 0.345 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.229 70 11.174 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 0.229 0.231 71 11.176 0.344 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.229 72 11.174 0.344 0.230 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.229 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 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 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 2.042 0.502 0.035 0.201 0.233 0.209 0.115 0.073 0.112 0.139 0.104 0.070 0.106 0.141 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1435 MB siesta: ============================== Begin CG move = 72 ============================== outcoor: Atomic coordinates (fractional): 0.46415606 0.42783593 0.38018101 1 1 O 0.48288103 0.91233520 0.37784188 1 2 O 0.98757765 0.17017288 0.37590352 1 3 O 0.98203317 0.67183593 0.37930145 1 4 O 0.64777952 0.17002565 0.37588893 1 5 O 0.65330584 0.67179837 0.38006859 1 6 O 0.81724178 0.42110700 0.37785415 1 7 O 0.81759281 0.92355669 0.37586384 1 8 O 0.16852601 0.42891184 0.37880313 1 9 O 0.15258172 0.91210027 0.37721206 1 10 O 0.31756290 0.15912134 0.37988039 1 11 O 0.31687891 0.64925412 0.38014155 1 12 O 0.65085198 0.33786291 0.36800472 2 13 Zn 0.65273561 0.83689322 0.36776719 2 14 Zn 0.98424464 0.33810462 0.36794235 2 15 Zn 0.98230094 0.83734089 0.36757995 2 16 Zn 0.31769823 0.30773528 0.36159933 2 17 Zn 0.31812195 0.82915207 0.36805833 2 18 Zn 0.48443211 0.07841031 0.36767463 2 19 Zn 0.50705082 0.59766197 0.36122862 2 20 Zn 0.15085452 0.07879028 0.36762490 2 21 Zn 0.12953266 0.60371395 0.35964163 2 22 Zn 0.81764690 0.08946053 0.36582723 2 23 Zn 0.81727810 0.58807203 0.36806777 2 24 Zn 0.64825308 0.33188970 0.32453891 1 25 O 0.65036917 0.82813294 0.32387010 1 26 O 0.98646207 0.33227831 0.32446286 1 27 O 0.98447709 0.82821564 0.32349078 1 28 O 0.31759194 0.32936283 0.32151685 1 29 O 0.31776856 0.82835461 0.32479698 1 30 O 0.48319445 0.08080107 0.32331619 1 31 O 0.48267541 0.58176230 0.32112522 1 32 O 0.15219394 0.08074051 0.32327869 1 33 O 0.15013197 0.58352697 0.31985186 1 34 O 0.81762915 0.08164720 0.32234920 1 35 O 0.81488723 0.58021528 0.32386358 1 36 O 0.81743033 0.41221561 0.31023626 2 37 Zn 0.81741073 0.91266481 0.30981723 2 38 Zn 0.14962713 0.41241944 0.30886311 2 39 Zn 0.15094364 0.91267284 0.30988484 2 40 Zn 0.48556491 0.41231048 0.30881803 2 41 Zn 0.48450395 0.91285574 0.30999711 2 42 Zn 0.64999441 0.16399764 0.30929972 2 43 Zn 0.65317657 0.66439848 0.30783110 2 44 Zn 0.31768966 0.16042246 0.30772515 2 45 Zn 0.31777972 0.67003636 0.30732149 2 46 Zn 0.98539369 0.16414074 0.30934832 2 47 Zn 0.97467181 0.66429056 0.30772662 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 0.31497129 0.50126344 0.39111674 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 -7.4808 D Electric field for dipole correction = 0.000000 -0.000000 0.002068 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.2127 -117981.2355 -117981.3118 0.0130 -5.0827 Dipole moment in unit cell = -0.0000 0.0000 -7.1478 D Electric field for dipole correction = 0.000000 -0.000000 0.001976 Ry/Bohr/e siesta: 2 -117981.2456 -117981.2140 -117981.2900 0.0631 -5.1329 Dipole moment in unit cell = -0.0000 0.0000 -7.4682 D Electric field for dipole correction = 0.000000 -0.000000 0.002064 Ry/Bohr/e siesta: 3 -117981.2125 -117981.2342 -117981.3178 0.0121 -5.0859 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 -117981.2124 -117981.2337 -117981.3100 0.0118 -5.0866 Dipole moment in unit cell = -0.0000 0.0000 -7.4682 D Electric field for dipole correction = 0.000000 -0.000000 0.002064 Ry/Bohr/e siesta: 5 -117981.2125 -117981.2298 -117981.3062 0.0097 -5.0887 Dipole moment in unit cell = -0.0000 0.0000 -7.4614 D Electric field for dipole correction = 0.000000 -0.000000 0.002062 Ry/Bohr/e siesta: 6 -117981.2123 -117981.2229 -117981.2991 0.0058 -5.0912 Dipole moment in unit cell = -0.0000 0.0000 -7.4605 D Electric field for dipole correction = 0.000000 -0.000000 0.002062 Ry/Bohr/e siesta: 7 -117981.2122 -117981.2192 -117981.2957 0.0038 -5.0922 Dipole moment in unit cell = -0.0000 0.0000 -7.4929 D Electric field for dipole correction = 0.000000 -0.000000 0.002071 Ry/Bohr/e siesta: 8 -117981.2122 -117981.2153 -117981.2920 0.0028 -5.0884 Dipole moment in unit cell = -0.0000 0.0000 -7.4839 D Electric field for dipole correction = 0.000000 -0.000000 0.002069 Ry/Bohr/e siesta: 9 -117981.2120 -117981.2137 -117981.2899 0.0009 -5.0896 Dipole moment in unit cell = -0.0000 0.0000 -7.4855 D Electric field for dipole correction = 0.000000 -0.000000 0.002069 Ry/Bohr/e siesta: 10 -117981.2120 -117981.2134 -117981.2898 0.0008 -5.0893 Dipole moment in unit cell = -0.0000 0.0000 -7.4816 D Electric field for dipole correction = 0.000000 -0.000000 0.002068 Ry/Bohr/e siesta: 11 -117981.2122 -117981.2127 -117981.2891 0.0006 -5.0890 Dipole moment in unit cell = -0.0000 0.0000 -7.4789 D Electric field for dipole correction = 0.000000 -0.000000 0.002067 Ry/Bohr/e siesta: 12 -117981.2122 -117981.2125 -117981.2888 0.0002 -5.0891 Dipole moment in unit cell = -0.0000 0.0000 -7.4759 D Electric field for dipole correction = 0.000000 -0.000000 0.002066 Ry/Bohr/e siesta: E_KS(eV) = -117981.2123 siesta: Atomic forces (eV/Ang): 1 0.022314 -0.014367 0.001002 2 -0.000148 -0.024790 -0.002933 3 -0.029459 0.004932 -0.011429 4 0.022848 0.008458 0.018701 5 -0.002478 0.003626 -0.003277 6 0.021955 0.035962 -0.011886 7 0.009426 -0.012893 0.011666 8 -0.003083 -0.018072 0.026906 9 0.009675 -0.000452 0.010043 10 -0.000249 0.018137 0.025470 11 0.016969 0.009794 -0.027899 12 0.006489 0.019908 -0.018087 13 0.011056 -0.003699 0.006277 14 -0.025042 -0.001533 -0.019325 15 -0.013628 0.002951 0.011399 16 -0.009760 -0.021439 -0.013262 17 -0.003497 0.009216 0.020822 18 0.004487 -0.003066 0.009807 19 0.001297 0.025724 0.012619 20 0.001297 -0.010243 -0.031419 21 0.003733 -0.048611 0.007609 22 -0.021051 0.044436 -0.021682 23 0.017273 0.001934 -0.001504 24 0.023938 0.018863 0.000488 25 0.007890 -0.012974 -0.002406 26 0.010894 0.005265 -0.055808 27 -0.000152 -0.014250 0.004641 28 0.000488 -0.005364 0.045186 29 0.001039 -0.011856 -0.028534 30 -0.003366 -0.006534 0.008417 31 0.001153 0.005403 0.017951 32 -0.003399 0.000903 0.009902 33 -0.003148 0.004619 0.012108 34 -0.003300 -0.006569 0.005631 35 0.000293 -0.014654 -0.000955 36 0.010061 0.005831 -0.011038 37 0.005752 0.012891 -0.008738 38 -0.001725 -0.002648 -0.011176 39 -0.007857 0.024651 -0.004237 40 -0.000929 0.018684 0.007653 41 0.016183 0.018429 -0.001114 42 -0.004914 -0.001010 -0.016852 43 -0.008748 -0.016677 0.000543 44 -0.009204 -0.011790 -0.014416 45 -0.001780 -0.011925 0.004698 46 0.006360 0.045711 0.028288 47 0.008610 -0.023052 0.005135 48 0.013391 0.005516 0.000260 49 -0.006628 0.010023 0.566276 50 -0.012845 -0.082313 0.349576 51 0.014892 -0.008148 0.065601 52 0.058498 -0.055504 0.431524 53 -0.004249 0.017702 0.085079 54 -0.046859 -0.069552 0.468510 55 -0.049508 0.055617 0.573308 56 0.011568 0.000350 0.259571 57 0.040577 0.047579 0.498393 58 -0.071036 -0.002782 0.090541 59 0.002863 0.012993 0.182501 60 0.033489 0.051476 0.005669 61 -0.011298 0.038199 0.131643 62 -0.006077 -0.060277 -0.037908 63 0.079847 0.013076 0.050038 64 0.012229 -0.015006 -0.008979 65 -0.060105 0.008261 0.056007 66 -0.014735 -0.021188 0.060395 67 -0.018094 -0.029271 -0.100647 68 -0.002412 0.062570 -0.147860 69 -0.030976 -0.077461 -0.073571 70 -0.013977 0.051580 -0.071905 71 0.050966 -0.082587 -0.088324 72 0.021827 0.067913 -0.087489 73 0.001007 -0.001326 -0.054075 74 -0.004075 0.015045 -0.014522 75 -0.007523 0.001657 -0.033493 76 0.000350 0.013653 0.004584 77 0.010937 0.001553 -0.038274 78 0.006403 0.015122 -0.006067 79 0.002932 0.005128 0.021059 80 0.000829 -0.012127 0.015013 81 0.004220 0.013139 -0.008931 82 0.005521 -0.011895 0.013266 83 -0.004521 0.013730 0.000742 84 -0.004280 -0.016063 0.022420 85 -0.005123 0.035046 0.101328 86 -0.002468 0.038909 0.078742 87 -0.002493 0.035718 0.091576 88 -0.004339 0.041292 0.078615 89 0.005580 0.032359 0.108260 90 0.003921 0.037977 0.082486 91 -0.007617 -0.025849 -0.100387 92 -0.001768 -0.011815 -0.108391 93 0.001667 -0.028049 -0.101416 94 0.001870 -0.008235 -0.105040 95 0.004987 -0.028371 -0.111089 96 -0.000680 -0.006670 -0.105550 97 0.000310 0.023432 0.155127 98 0.001199 0.019966 0.159829 99 0.001237 0.022817 0.152334 100 0.000999 0.020860 0.159091 101 -0.001054 0.021858 0.152525 102 -0.000742 0.020467 0.159811 103 0.001938 -0.015082 0.013876 104 0.001921 -0.021080 0.015064 105 -0.002582 -0.014777 0.015026 106 -0.001253 -0.019249 0.013832 107 0.001052 -0.013709 0.016105 108 0.000470 -0.018493 0.017119 109 0.001232 -0.170008 -0.168365 110 0.000693 -0.169582 -0.172133 111 -0.001453 -0.169090 -0.168583 112 -0.000781 -0.168935 -0.171571 113 -0.000852 -0.168100 -0.168404 114 -0.000849 -0.170524 -0.171542 115 -0.001608 0.067758 -0.202143 116 -0.001743 0.071538 -0.203482 117 0.000890 0.067473 -0.201173 118 0.000010 0.069714 -0.204587 119 0.000407 0.065484 -0.204502 120 -0.000127 0.070886 -0.203287 121 -0.000521 0.067584 -0.341912 122 -0.000376 0.066301 -0.338711 123 -0.000017 0.068533 -0.336813 124 0.000241 0.067242 -0.335599 125 0.000409 0.066982 -0.349863 126 0.000326 0.064949 -0.350058 127 -0.000074 -0.029930 -0.205579 128 -0.000011 -0.030609 -0.207837 129 0.000031 -0.030791 -0.210526 130 -0.000040 -0.031090 -0.210012 131 0.000054 -0.028799 -0.197275 132 -0.000016 -0.029003 -0.196223 133 -0.034396 -0.051415 0.007363 ---------------------------------------- Tot 0.046174 -0.269865 -1.399034 ---------------------------------------- Max 0.573308 Res 0.095719 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.055808 constrained Stress-tensor-Voigt (kbar): -19.30 -18.85 -9.32 -0.11 -0.43 0.04 (Free)E + p*V (eV/cell) -117928.9219 Target enthalpy (eV/cell) -117981.2887 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 1.816 -0.020 1.732 1.747 1.734 -0.095 -0.084 -0.101 0.007 0.005 0.004 0.006 0.008 2 6.747 1.848 -0.027 1.659 1.905 1.620 -0.077 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 3 6.738 1.847 -0.026 1.642 1.894 1.641 -0.074 -0.137 -0.077 0.006 0.006 0.003 0.006 0.007 4 6.751 1.864 -0.033 1.639 1.865 1.668 -0.078 -0.132 -0.074 0.006 0.007 0.006 0.007 0.006 5 6.738 1.847 -0.026 1.642 1.893 1.642 -0.074 -0.136 -0.077 0.006 0.006 0.003 0.006 0.007 6 6.748 1.864 -0.033 1.633 1.865 1.669 -0.077 -0.131 -0.074 0.006 0.007 0.006 0.006 0.006 7 6.752 1.847 -0.027 1.627 1.911 1.658 -0.076 -0.141 -0.075 0.007 0.006 0.004 0.006 0.006 8 6.739 1.847 -0.026 1.629 1.897 1.648 -0.076 -0.136 -0.075 0.007 0.006 0.004 0.006 0.007 9 6.759 1.815 -0.020 1.734 1.745 1.737 -0.095 -0.083 -0.101 0.007 0.004 0.003 0.006 0.008 10 6.749 1.846 -0.027 1.662 1.906 1.622 -0.078 -0.139 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.743 1.866 -0.033 1.659 1.868 1.632 -0.071 -0.132 -0.078 0.006 0.006 0.005 0.007 0.007 12 6.772 1.817 -0.023 1.747 1.749 1.740 -0.107 -0.086 -0.095 0.009 0.007 0.004 0.004 0.006 25 6.796 1.858 -0.040 1.760 1.741 1.749 -0.102 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 26 6.789 1.859 -0.039 1.747 1.750 1.743 -0.099 -0.106 -0.098 0.006 0.007 0.006 0.008 0.006 27 6.797 1.858 -0.040 1.760 1.745 1.748 -0.102 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.790 1.859 -0.040 1.747 1.753 1.742 -0.099 -0.107 -0.098 0.006 0.007 0.006 0.008 0.006 29 6.833 1.859 -0.046 1.784 1.749 1.772 -0.111 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.797 1.858 -0.040 1.758 1.739 1.756 -0.100 -0.105 -0.102 0.006 0.007 0.006 0.008 0.006 31 6.791 1.859 -0.040 1.750 1.751 1.740 -0.099 -0.107 -0.097 0.006 0.007 0.006 0.007 0.006 32 6.823 1.859 -0.045 1.773 1.741 1.777 -0.107 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.791 1.859 -0.040 1.751 1.751 1.739 -0.099 -0.107 -0.097 0.006 0.008 0.006 0.007 0.006 34 6.826 1.861 -0.046 1.775 1.743 1.775 -0.108 -0.101 -0.109 0.007 0.008 0.006 0.008 0.007 35 6.801 1.860 -0.042 1.754 1.752 1.750 -0.101 -0.108 -0.099 0.007 0.008 0.005 0.008 0.006 36 6.792 1.859 -0.040 1.740 1.755 1.747 -0.098 -0.107 -0.098 0.006 0.008 0.006 0.007 0.006 49 6.814 1.855 -0.041 1.761 1.753 1.762 -0.102 -0.104 -0.103 0.007 0.008 0.006 0.007 0.006 50 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 51 6.829 1.854 -0.042 1.771 1.761 1.767 -0.106 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.816 1.855 -0.041 1.767 1.752 1.761 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.829 1.854 -0.042 1.771 1.760 1.769 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.815 1.855 -0.041 1.766 1.752 1.761 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.812 1.856 -0.041 1.757 1.757 1.759 -0.101 -0.108 -0.101 0.007 0.008 0.006 0.008 0.007 56 6.824 1.856 -0.043 1.766 1.759 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.812 1.856 -0.041 1.758 1.756 1.760 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.826 1.856 -0.043 1.767 1.760 1.768 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.825 1.856 -0.043 1.767 1.761 1.765 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.831 1.855 -0.043 1.769 1.763 1.772 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.765 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 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.160 0.361 0.222 1.970 1.979 1.970 1.980 1.961 0.009 0.007 0.009 0.006 0.009 0.232 0.231 0.214 14 11.138 0.315 0.257 1.954 1.974 1.964 1.973 1.949 0.010 0.009 0.011 0.010 0.011 0.231 0.236 0.234 15 11.155 0.359 0.221 1.970 1.979 1.969 1.980 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.230 0.215 16 11.138 0.313 0.258 1.954 1.975 1.964 1.973 1.949 0.010 0.009 0.011 0.010 0.011 0.230 0.236 0.234 17 11.148 0.300 0.295 1.979 1.967 1.969 1.982 1.968 0.007 0.007 0.009 0.006 0.004 0.223 0.231 0.201 18 11.147 0.333 0.236 1.957 1.981 1.969 1.976 1.969 0.008 0.006 0.010 0.008 0.009 0.205 0.234 0.244 19 11.147 0.329 0.247 1.949 1.974 1.966 1.976 1.960 0.010 0.009 0.011 0.008 0.010 0.234 0.234 0.229 20 11.152 0.293 0.302 1.971 1.977 1.969 1.970 1.976 0.004 0.007 0.009 0.007 0.006 0.210 0.231 0.220 21 11.146 0.328 0.247 1.949 1.974 1.965 1.976 1.960 0.010 0.009 0.011 0.008 0.010 0.234 0.234 0.229 22 11.153 0.294 0.304 1.972 1.977 1.968 1.970 1.976 0.004 0.007 0.009 0.007 0.006 0.208 0.230 0.222 23 11.132 0.319 0.249 1.955 1.973 1.961 1.974 1.955 0.011 0.009 0.011 0.009 0.011 0.230 0.234 0.231 24 11.162 0.327 0.251 1.965 1.974 1.969 1.976 1.950 0.009 0.008 0.010 0.007 0.009 0.234 0.236 0.236 37 11.200 0.389 0.209 1.976 1.979 1.974 1.978 1.973 0.006 0.005 0.007 0.006 0.006 0.231 0.225 0.234 38 11.187 0.370 0.218 1.974 1.979 1.972 1.979 1.974 0.006 0.005 0.008 0.006 0.006 0.234 0.224 0.232 39 11.164 0.334 0.235 1.975 1.979 1.973 1.979 1.974 0.006 0.005 0.006 0.005 0.006 0.228 0.227 0.231 40 11.195 0.381 0.213 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.231 41 11.166 0.334 0.235 1.975 1.979 1.973 1.979 1.974 0.006 0.005 0.006 0.005 0.006 0.228 0.227 0.231 42 11.197 0.382 0.213 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.236 0.225 0.231 43 11.195 0.386 0.210 1.974 1.979 1.974 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.230 0.223 0.235 44 11.191 0.350 0.233 1.976 1.978 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.235 0.231 0.234 45 11.184 0.349 0.232 1.975 1.979 1.973 1.978 1.976 0.005 0.005 0.007 0.005 0.006 0.228 0.229 0.237 46 11.166 0.330 0.239 1.975 1.978 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.231 0.228 0.230 47 11.194 0.384 0.211 1.974 1.979 1.974 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.230 0.223 0.235 48 11.187 0.343 0.238 1.975 1.979 1.972 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.234 0.232 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 0.227 0.233 62 11.173 0.326 0.241 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.232 0.232 63 11.170 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.230 0.233 64 11.162 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.005 0.230 0.228 0.232 65 11.170 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.229 0.233 66 11.159 0.318 0.243 1.976 1.980 1.974 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.226 0.231 67 11.167 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.227 0.229 68 11.178 0.344 0.231 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.231 0.231 69 11.176 0.345 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.229 70 11.174 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 0.229 0.231 71 11.176 0.344 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.229 72 11.174 0.344 0.230 1.976 1.980 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.229 0.231 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 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 2.042 0.503 0.035 0.201 0.233 0.209 0.116 0.073 0.112 0.139 0.104 0.070 0.106 0.141 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 27. Mean atomic displacement = 0.0044 * Maximum dynamic memory allocated = 1437 MB siesta: ============================== Begin CG move = 73 ============================== outcoor: Atomic coordinates (fractional): 0.46426955 0.42770398 0.38019279 1 1 O 0.48280881 0.91208792 0.37795984 1 2 O 0.98736712 0.17017068 0.37587345 1 3 O 0.98220877 0.67178774 0.37940337 1 4 O 0.64772186 0.17002595 0.37588164 1 5 O 0.65342926 0.67219528 0.38007495 1 6 O 0.81728368 0.42120603 0.37791021 1 7 O 0.81721147 0.92345153 0.37607183 1 8 O 0.16854188 0.42894918 0.37880322 1 9 O 0.15277367 0.91218348 0.37735041 1 10 O 0.31769204 0.15909718 0.37982760 1 11 O 0.31675736 0.64929609 0.38011637 1 12 O 0.65102903 0.33785420 0.36801070 2 13 Zn 0.65239853 0.83696371 0.36766373 2 14 Zn 0.98411925 0.33816252 0.36795394 2 15 Zn 0.98212339 0.83732544 0.36773908 2 16 Zn 0.31768272 0.30768699 0.36161402 2 17 Zn 0.31824409 0.82905358 0.36807708 2 18 Zn 0.48444782 0.07841593 0.36771947 2 19 Zn 0.50717975 0.59759226 0.36118958 2 20 Zn 0.15089430 0.07849860 0.36765118 2 21 Zn 0.12947395 0.60429681 0.35959981 2 22 Zn 0.81774487 0.08934605 0.36582504 2 23 Zn 0.81739626 0.58825918 0.36807136 2 24 Zn 0.64838224 0.33181445 0.32454325 1 25 O 0.65043907 0.82822234 0.32376406 1 26 O 0.98631015 0.33216255 0.32445373 1 27 O 0.98444843 0.82817822 0.32367869 1 28 O 0.31766787 0.32931044 0.32146710 1 29 O 0.31775636 0.82838480 0.32484750 1 30 O 0.48314849 0.08077182 0.32336975 1 31 O 0.48263809 0.58171996 0.32111988 1 32 O 0.15223131 0.08070815 0.32331576 1 33 O 0.15007112 0.58344966 0.31982327 1 34 O 0.81757498 0.08151640 0.32233412 1 35 O 0.81500846 0.58039225 0.32383052 1 36 O 0.81742949 0.41234645 0.31021014 2 37 Zn 0.81760498 0.91261859 0.30980704 2 38 Zn 0.14954632 0.41247234 0.30885142 2 39 Zn 0.15081358 0.91272675 0.30993735 2 40 Zn 0.48572984 0.41237621 0.30882723 2 41 Zn 0.48441977 0.91286807 0.30998315 2 42 Zn 0.64986462 0.16383487 0.30929664 2 43 Zn 0.65309051 0.66434501 0.30780972 2 44 Zn 0.31769501 0.16031275 0.30774333 2 45 Zn 0.31779320 0.67030669 0.30734876 2 46 Zn 0.98544700 0.16402315 0.30936315 2 47 Zn 0.97481294 0.66450618 0.30772301 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 0.31468884 0.50086246 0.39112832 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 -7.4610 D Electric field for dipole correction = 0.000000 -0.000000 0.002062 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.2139 -117981.1604 -117981.2367 0.0172 -5.1021 Dipole moment in unit cell = -0.0000 0.0000 -8.5211 D Electric field for dipole correction = 0.000000 -0.000000 0.002355 Ry/Bohr/e siesta: 2 -117981.3506 -117981.1887 -117981.2661 0.4185 -4.8926 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: 3 -117981.2141 -117981.1631 -117981.2379 0.0159 -5.0941 Dipole moment in unit cell = -0.0000 0.0000 -7.5228 D Electric field for dipole correction = 0.000000 -0.000000 0.002079 Ry/Bohr/e siesta: 4 -117981.2141 -117981.1638 -117981.2397 0.0157 -5.0935 Dipole moment in unit cell = -0.0000 0.0000 -7.4995 D Electric field for dipole correction = 0.000000 -0.000000 0.002073 Ry/Bohr/e siesta: 5 -117981.2133 -117981.1698 -117981.2456 0.0142 -5.0934 Dipole moment in unit cell = -0.0000 0.0000 -7.5172 D Electric field for dipole correction = 0.000000 -0.000000 0.002078 Ry/Bohr/e siesta: 6 -117981.2134 -117981.1769 -117981.2535 0.0119 -5.0896 Dipole moment in unit cell = -0.0000 0.0000 -7.5409 D Electric field for dipole correction = 0.000000 -0.000000 0.002084 Ry/Bohr/e siesta: 7 -117981.2137 -117981.1861 -117981.2623 0.0088 -5.0851 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: 8 -117981.2141 -117981.2030 -117981.2786 0.0033 -5.0880 Dipole moment in unit cell = -0.0000 0.0000 -7.4698 D Electric field for dipole correction = 0.000000 -0.000000 0.002065 Ry/Bohr/e siesta: 9 -117981.2138 -117981.2070 -117981.2826 0.0047 -5.0933 Dipole moment in unit cell = -0.0000 0.0000 -7.4720 D Electric field for dipole correction = 0.000000 -0.000000 0.002065 Ry/Bohr/e siesta: 10 -117981.2137 -117981.2090 -117981.2853 0.0022 -5.0932 Dipole moment in unit cell = -0.0000 0.0000 -7.4766 D Electric field for dipole correction = 0.000000 -0.000000 0.002067 Ry/Bohr/e siesta: 11 -117981.2136 -117981.2100 -117981.2863 0.0020 -5.0927 Dipole moment in unit cell = -0.0000 0.0000 -7.4867 D Electric field for dipole correction = 0.000000 -0.000000 0.002069 Ry/Bohr/e siesta: 12 -117981.2136 -117981.2115 -117981.2879 0.0010 -5.0915 Dipole moment in unit cell = -0.0000 0.0000 -7.4990 D Electric field for dipole correction = 0.000000 -0.000000 0.002073 Ry/Bohr/e siesta: 13 -117981.2136 -117981.2125 -117981.2888 0.0006 -5.0904 Dipole moment in unit cell = -0.0000 0.0000 -7.4993 D Electric field for dipole correction = 0.000000 -0.000000 0.002073 Ry/Bohr/e siesta: 14 -117981.2135 -117981.2126 -117981.2887 0.0009 -5.0905 Dipole moment in unit cell = -0.0000 0.0000 -7.4961 D Electric field for dipole correction = 0.000000 -0.000000 0.002072 Ry/Bohr/e siesta: 15 -117981.2135 -117981.2131 -117981.2892 0.0003 -5.0913 Dipole moment in unit cell = -0.0000 0.0000 -7.4963 D Electric field for dipole correction = 0.000000 -0.000000 0.002072 Ry/Bohr/e siesta: E_KS(eV) = -117981.2132 siesta: Atomic forces (eV/Ang): 1 -0.010449 0.012796 0.002370 2 0.002786 0.034741 -0.020609 3 0.016084 -0.002994 -0.010625 4 0.005356 0.007987 0.033171 5 0.019873 -0.002028 -0.004442 6 -0.004685 -0.027197 -0.038710 7 0.000377 0.005507 0.001873 8 0.010837 -0.002295 -0.017042 9 -0.054888 -0.044847 -0.015575 10 -0.024780 -0.033874 0.025607 11 -0.016273 -0.002428 -0.007478 12 0.019679 -0.075045 0.000349 13 -0.002950 -0.001414 0.004137 14 0.030589 0.014749 0.008663 15 0.007397 -0.006820 0.001751 16 0.003915 0.017873 -0.043199 17 0.000185 0.024000 -0.041031 18 -0.032205 0.011473 0.022752 19 0.009464 -0.024872 0.003746 20 -0.001616 0.008894 0.042176 21 -0.014438 0.047638 0.001836 22 0.010023 0.038141 -0.006846 23 -0.029931 -0.015272 0.003534 24 0.007842 -0.013160 0.004945 25 0.006216 -0.009444 -0.003241 26 0.001396 -0.001937 -0.024485 27 0.014061 -0.003137 0.008340 28 0.009612 0.003600 0.012734 29 -0.008615 -0.005544 0.004537 30 -0.007164 0.008509 0.004425 31 0.001860 -0.006620 0.011148 32 -0.004456 0.013890 0.001412 33 -0.007235 0.002529 0.011670 34 0.010316 0.015285 0.017871 35 0.005484 -0.012571 0.008559 36 0.003417 -0.003901 0.005033 37 0.006961 -0.012106 -0.014561 38 -0.009196 -0.000564 -0.014847 39 -0.001222 -0.009560 0.005755 40 0.000782 -0.008139 0.001609 41 -0.001040 -0.009331 -0.001044 42 -0.000983 0.006990 -0.021957 43 0.002962 -0.000258 0.007435 44 0.003606 -0.014646 -0.012785 45 0.000224 0.000937 -0.000033 46 0.003317 -0.008735 0.002676 47 -0.002135 -0.013785 0.000501 48 -0.006403 0.005327 0.004664 49 -0.007288 0.012106 0.559590 50 -0.007338 -0.084619 0.348827 51 0.012296 -0.007172 0.058289 52 0.055407 -0.058512 0.452820 53 -0.000773 0.019151 0.085132 54 -0.049291 -0.068643 0.466865 55 -0.050518 0.053303 0.574183 56 0.011191 -0.000242 0.251136 57 0.040884 0.044776 0.501338 58 -0.070903 0.002862 0.092161 59 0.003136 0.008047 0.187320 60 0.033781 0.054232 0.018453 61 -0.010145 0.040097 0.132010 62 -0.006596 -0.060024 -0.038051 63 0.077996 0.015149 0.048157 64 0.010401 -0.016766 -0.009134 65 -0.059432 0.009971 0.056226 66 -0.012250 -0.022601 0.061642 67 -0.017272 -0.029711 -0.095830 68 -0.003792 0.061816 -0.149153 69 -0.029400 -0.078957 -0.072728 70 -0.012641 0.052700 -0.077237 71 0.048764 -0.082509 -0.087939 72 0.021745 0.067213 -0.086353 73 0.000878 -0.001658 -0.053914 74 -0.003778 0.015292 -0.014135 75 -0.007280 0.001367 -0.033791 76 0.000416 0.013907 0.003755 77 0.010805 0.001153 -0.038840 78 0.006019 0.015534 -0.006155 79 0.002891 0.005045 0.020386 80 0.000731 -0.011817 0.014935 81 0.003884 0.013141 -0.009233 82 0.005430 -0.011937 0.013377 83 -0.004079 0.013480 0.000578 84 -0.004128 -0.015873 0.023022 85 -0.004855 0.035083 0.101583 86 -0.002309 0.038938 0.078498 87 -0.002620 0.035804 0.092000 88 -0.004125 0.041201 0.078897 89 0.005425 0.032425 0.108208 90 0.003542 0.037698 0.082525 91 -0.007441 -0.025911 -0.100130 92 -0.001657 -0.011668 -0.108307 93 0.001674 -0.028222 -0.101456 94 0.002030 -0.008243 -0.105155 95 0.004797 -0.028232 -0.110706 96 -0.000942 -0.006592 -0.105575 97 0.000351 0.023426 0.155040 98 0.001159 0.020006 0.159713 99 0.001176 0.022815 0.152343 100 0.000963 0.020864 0.159101 101 -0.001017 0.021865 0.152498 102 -0.000658 0.020505 0.159884 103 0.001927 -0.015043 0.013935 104 0.001912 -0.021063 0.015132 105 -0.002527 -0.014789 0.015003 106 -0.001206 -0.019253 0.013844 107 0.001008 -0.013709 0.016098 108 0.000455 -0.018488 0.017030 109 0.001202 -0.170038 -0.168341 110 0.000627 -0.169651 -0.172063 111 -0.001417 -0.169160 -0.168535 112 -0.000719 -0.168985 -0.171538 113 -0.000856 -0.168116 -0.168413 114 -0.000840 -0.170575 -0.171554 115 -0.001579 0.067791 -0.202133 116 -0.001689 0.071570 -0.203464 117 0.000848 0.067515 -0.201157 118 -0.000030 0.069738 -0.204603 119 0.000423 0.065516 -0.204450 120 -0.000142 0.070887 -0.203228 121 -0.000513 0.067546 -0.342098 122 -0.000368 0.066287 -0.338884 123 -0.000016 0.068503 -0.336990 124 0.000245 0.067234 -0.335765 125 0.000398 0.066966 -0.350039 126 0.000310 0.064933 -0.350239 127 -0.000072 -0.029904 -0.205370 128 -0.000009 -0.030580 -0.207635 129 0.000030 -0.030762 -0.210316 130 -0.000040 -0.031060 -0.209809 131 0.000053 -0.028773 -0.197065 132 -0.000019 -0.028976 -0.196022 133 0.054678 0.088834 -0.019817 ---------------------------------------- Tot 0.011272 -0.276200 -1.435049 ---------------------------------------- Max 0.574183 Res 0.096020 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.088834 constrained Stress-tensor-Voigt (kbar): -19.20 -18.81 -9.27 -0.13 -0.47 0.03 (Free)E + p*V (eV/cell) -117929.1446 Target enthalpy (eV/cell) -117981.2894 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.756 1.816 -0.020 1.731 1.747 1.733 -0.095 -0.084 -0.100 0.007 0.004 0.004 0.006 0.008 2 6.746 1.849 -0.027 1.659 1.905 1.619 -0.077 -0.138 -0.072 0.007 0.006 0.004 0.006 0.006 3 6.738 1.847 -0.026 1.642 1.893 1.642 -0.074 -0.136 -0.077 0.006 0.006 0.003 0.006 0.007 4 6.751 1.864 -0.033 1.639 1.864 1.668 -0.078 -0.132 -0.074 0.006 0.007 0.006 0.007 0.006 5 6.738 1.846 -0.026 1.642 1.893 1.643 -0.074 -0.136 -0.077 0.006 0.006 0.003 0.006 0.007 6 6.746 1.865 -0.033 1.631 1.863 1.669 -0.076 -0.131 -0.074 0.006 0.007 0.006 0.006 0.006 7 6.752 1.847 -0.027 1.627 1.910 1.658 -0.076 -0.140 -0.075 0.007 0.006 0.004 0.006 0.006 8 6.737 1.847 -0.025 1.628 1.896 1.647 -0.075 -0.135 -0.075 0.007 0.006 0.004 0.006 0.007 9 6.760 1.815 -0.020 1.735 1.744 1.738 -0.095 -0.083 -0.102 0.007 0.004 0.003 0.006 0.008 10 6.748 1.847 -0.027 1.661 1.905 1.622 -0.078 -0.139 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.744 1.865 -0.033 1.659 1.869 1.632 -0.071 -0.132 -0.078 0.006 0.006 0.005 0.007 0.007 12 6.770 1.817 -0.023 1.744 1.749 1.740 -0.106 -0.086 -0.095 0.008 0.007 0.004 0.004 0.006 25 6.795 1.858 -0.040 1.759 1.740 1.749 -0.102 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 26 6.790 1.859 -0.039 1.747 1.751 1.743 -0.099 -0.106 -0.098 0.006 0.007 0.006 0.008 0.006 27 6.797 1.858 -0.040 1.759 1.744 1.748 -0.102 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.790 1.859 -0.039 1.747 1.751 1.742 -0.099 -0.107 -0.098 0.006 0.007 0.006 0.008 0.006 29 6.832 1.859 -0.046 1.783 1.749 1.771 -0.110 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.798 1.858 -0.040 1.758 1.739 1.757 -0.100 -0.105 -0.102 0.006 0.007 0.006 0.008 0.007 31 6.791 1.859 -0.040 1.750 1.751 1.740 -0.099 -0.107 -0.097 0.006 0.007 0.006 0.007 0.006 32 6.824 1.859 -0.045 1.773 1.741 1.777 -0.107 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.791 1.859 -0.040 1.751 1.751 1.739 -0.099 -0.107 -0.097 0.006 0.008 0.006 0.007 0.006 34 6.826 1.861 -0.046 1.775 1.743 1.775 -0.108 -0.101 -0.109 0.007 0.008 0.006 0.008 0.007 35 6.801 1.860 -0.042 1.754 1.752 1.750 -0.101 -0.108 -0.099 0.007 0.008 0.005 0.008 0.006 36 6.792 1.859 -0.040 1.740 1.755 1.747 -0.098 -0.107 -0.098 0.006 0.008 0.006 0.007 0.006 49 6.814 1.855 -0.041 1.761 1.753 1.762 -0.102 -0.104 -0.103 0.007 0.008 0.006 0.007 0.006 50 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 51 6.829 1.854 -0.042 1.771 1.761 1.767 -0.106 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.816 1.855 -0.041 1.766 1.752 1.761 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.829 1.854 -0.042 1.771 1.760 1.769 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.816 1.855 -0.041 1.766 1.752 1.761 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.812 1.856 -0.041 1.757 1.757 1.759 -0.101 -0.108 -0.101 0.007 0.008 0.006 0.008 0.007 56 6.824 1.856 -0.043 1.766 1.760 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.812 1.856 -0.041 1.758 1.756 1.760 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.826 1.856 -0.043 1.767 1.760 1.768 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.825 1.856 -0.043 1.767 1.761 1.765 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.831 1.855 -0.043 1.769 1.763 1.772 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.765 1.749 1.768 -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 1.773 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 11.160 0.361 0.222 1.970 1.979 1.969 1.980 1.961 0.009 0.007 0.009 0.006 0.009 0.232 0.231 0.214 14 11.139 0.314 0.258 1.954 1.974 1.965 1.973 1.949 0.010 0.009 0.011 0.010 0.011 0.231 0.237 0.234 15 11.155 0.359 0.221 1.970 1.979 1.969 1.980 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.230 0.215 16 11.139 0.314 0.258 1.954 1.975 1.964 1.973 1.949 0.010 0.009 0.011 0.009 0.011 0.230 0.236 0.235 17 11.148 0.300 0.295 1.979 1.967 1.969 1.982 1.968 0.007 0.007 0.009 0.006 0.004 0.223 0.231 0.201 18 11.147 0.333 0.237 1.957 1.981 1.969 1.976 1.969 0.008 0.007 0.010 0.008 0.009 0.206 0.234 0.245 19 11.147 0.329 0.247 1.949 1.974 1.966 1.976 1.960 0.010 0.009 0.011 0.008 0.010 0.234 0.234 0.229 20 11.153 0.295 0.301 1.971 1.977 1.969 1.970 1.976 0.004 0.007 0.009 0.007 0.006 0.210 0.231 0.220 21 11.146 0.328 0.247 1.949 1.974 1.965 1.976 1.960 0.010 0.009 0.011 0.008 0.010 0.234 0.234 0.229 22 11.153 0.294 0.304 1.973 1.977 1.968 1.969 1.976 0.004 0.007 0.009 0.007 0.006 0.207 0.230 0.222 23 11.133 0.320 0.248 1.955 1.972 1.961 1.974 1.955 0.011 0.009 0.011 0.009 0.011 0.230 0.234 0.231 24 11.163 0.328 0.250 1.965 1.974 1.969 1.976 1.950 0.009 0.008 0.010 0.007 0.009 0.234 0.236 0.236 37 11.200 0.389 0.209 1.976 1.979 1.974 1.979 1.973 0.006 0.005 0.007 0.006 0.006 0.231 0.225 0.234 38 11.187 0.370 0.218 1.974 1.979 1.972 1.979 1.974 0.006 0.005 0.008 0.006 0.006 0.234 0.225 0.232 39 11.164 0.335 0.234 1.975 1.979 1.973 1.979 1.974 0.006 0.005 0.006 0.005 0.006 0.228 0.227 0.230 40 11.196 0.383 0.212 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.231 41 11.166 0.335 0.235 1.975 1.979 1.973 1.979 1.974 0.006 0.005 0.006 0.005 0.006 0.228 0.227 0.231 42 11.197 0.382 0.213 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.236 0.226 0.231 43 11.195 0.386 0.210 1.975 1.979 1.974 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.230 0.223 0.235 44 11.191 0.350 0.233 1.976 1.978 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.235 0.231 0.234 45 11.183 0.349 0.232 1.975 1.979 1.973 1.978 1.976 0.006 0.005 0.007 0.005 0.006 0.228 0.229 0.236 46 11.167 0.330 0.239 1.975 1.978 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.231 0.228 0.230 47 11.194 0.384 0.211 1.974 1.979 1.974 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.230 0.223 0.235 48 11.187 0.342 0.238 1.975 1.979 1.972 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.234 0.232 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 0.227 0.233 62 11.173 0.326 0.241 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.232 0.232 63 11.170 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.230 0.233 64 11.162 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.005 0.231 0.228 0.232 65 11.170 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.230 0.233 66 11.159 0.317 0.243 1.976 1.980 1.974 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.226 0.231 67 11.167 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.227 0.229 68 11.178 0.344 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.231 0.231 69 11.176 0.345 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.229 70 11.174 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 0.229 0.231 71 11.176 0.344 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.229 72 11.174 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 0.229 0.231 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 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 0.504 0.035 0.201 0.233 0.209 0.116 0.073 0.112 0.139 0.104 0.070 0.106 0.141 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1438 MB siesta: ============================== Begin CG move = 74 ============================== outcoor: Atomic coordinates (fractional): 0.46423969 0.42773869 0.38018969 1 1 O 0.48282781 0.91215298 0.37792880 1 2 O 0.98742251 0.17017126 0.37588136 1 3 O 0.98216257 0.67180041 0.37937656 1 4 O 0.64773703 0.17002587 0.37588355 1 5 O 0.65339679 0.67209086 0.38007328 1 6 O 0.81727266 0.42117998 0.37789546 1 7 O 0.81731180 0.92347919 0.37601711 1 8 O 0.16853770 0.42893935 0.37880320 1 9 O 0.15272317 0.91216159 0.37731401 1 10 O 0.31765806 0.15910354 0.37984149 1 11 O 0.31678934 0.64928505 0.38012300 1 12 O 0.65098245 0.33785650 0.36800913 2 13 Zn 0.65248722 0.83694516 0.36769095 2 14 Zn 0.98415224 0.33814729 0.36795089 2 15 Zn 0.98217010 0.83732951 0.36769721 2 16 Zn 0.31768680 0.30769970 0.36161015 2 17 Zn 0.31821196 0.82907949 0.36807214 2 18 Zn 0.48444369 0.07841445 0.36770768 2 19 Zn 0.50714583 0.59761060 0.36119985 2 20 Zn 0.15088383 0.07857534 0.36764427 2 21 Zn 0.12948940 0.60414346 0.35961081 2 22 Zn 0.81771909 0.08937617 0.36582562 2 23 Zn 0.81736517 0.58820994 0.36807042 2 24 Zn 0.64834826 0.33183425 0.32454211 1 25 O 0.65042068 0.82819881 0.32379196 1 26 O 0.98635012 0.33219301 0.32445613 1 27 O 0.98445597 0.82818806 0.32362925 1 28 O 0.31764789 0.32932422 0.32148019 1 29 O 0.31775957 0.82837686 0.32483421 1 30 O 0.48316059 0.08077952 0.32335566 1 31 O 0.48264791 0.58173110 0.32112129 1 32 O 0.15222148 0.08071666 0.32330601 1 33 O 0.15008713 0.58347000 0.31983079 1 34 O 0.81758924 0.08155081 0.32233809 1 35 O 0.81497656 0.58034569 0.32383922 1 36 O 0.81742971 0.41231203 0.31021701 2 37 Zn 0.81755388 0.91263075 0.30980972 2 38 Zn 0.14956758 0.41245842 0.30885449 2 39 Zn 0.15084780 0.91271257 0.30992354 2 40 Zn 0.48568645 0.41235892 0.30882481 2 41 Zn 0.48444192 0.91286483 0.30998683 2 42 Zn 0.64989876 0.16387769 0.30929745 2 43 Zn 0.65311315 0.66435908 0.30781535 2 44 Zn 0.31769360 0.16034161 0.30773855 2 45 Zn 0.31778965 0.67023557 0.30734158 2 46 Zn 0.98543297 0.16405409 0.30935925 2 47 Zn 0.97477581 0.66444945 0.30772396 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 0.31476315 0.50096796 0.39112528 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 -7.4990 D Electric field for dipole correction = 0.000000 -0.000000 0.002073 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.2139 -117981.2272 -117981.3034 0.0029 -5.0881 Dipole moment in unit cell = -0.0000 0.0000 -7.2745 D Electric field for dipole correction = 0.000000 -0.000000 0.002011 Ry/Bohr/e siesta: 2 -117981.2219 -117981.2157 -117981.2916 0.0698 -5.1153 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: 3 -117981.2138 -117981.2265 -117981.3087 0.0015 -5.0895 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: 4 -117981.2137 -117981.2261 -117981.3023 0.0014 -5.0900 Dipole moment in unit cell = -0.0000 0.0000 -7.4878 D Electric field for dipole correction = 0.000000 -0.000000 0.002070 Ry/Bohr/e siesta: 5 -117981.2137 -117981.2243 -117981.3005 0.0011 -5.0907 Dipole moment in unit cell = -0.0000 0.0000 -7.4819 D Electric field for dipole correction = 0.000000 -0.000000 0.002068 Ry/Bohr/e siesta: 6 -117981.2136 -117981.2215 -117981.2977 0.0008 -5.0918 Dipole moment in unit cell = -0.0000 0.0000 -7.4841 D Electric field for dipole correction = 0.000000 -0.000000 0.002069 Ry/Bohr/e siesta: 7 -117981.2136 -117981.2196 -117981.2960 0.0006 -5.0917 Dipole moment in unit cell = -0.0000 0.0000 -7.4909 D Electric field for dipole correction = 0.000000 -0.000000 0.002071 Ry/Bohr/e siesta: 8 -117981.2136 -117981.2180 -117981.2944 0.0006 -5.0910 Dipole moment in unit cell = -0.0000 0.0000 -7.4951 D Electric field for dipole correction = 0.000000 -0.000000 0.002072 Ry/Bohr/e siesta: 9 -117981.2137 -117981.2160 -117981.2922 0.0002 -5.0906 Dipole moment in unit cell = -0.0000 0.0000 -7.4933 D Electric field for dipole correction = 0.000000 -0.000000 0.002071 Ry/Bohr/e siesta: E_KS(eV) = -117981.2157 siesta: Atomic forces (eV/Ang): 1 0.000941 0.004322 0.001863 2 0.001839 0.020787 -0.015420 3 0.005118 -0.001190 -0.011524 4 0.009664 0.007198 0.030182 5 0.014338 -0.001135 -0.004569 6 0.002108 -0.012048 -0.032599 7 0.002371 0.001429 0.004426 8 0.007221 -0.005344 -0.005273 9 -0.037487 -0.032999 -0.009356 10 -0.019390 -0.020435 0.025956 11 -0.008677 0.000576 -0.012654 12 0.016899 -0.050697 -0.005632 13 0.000390 -0.002527 0.005051 14 0.018518 0.009383 -0.000481 15 0.001529 -0.003545 0.004492 16 0.001234 0.011359 -0.032467 17 0.000161 0.020838 -0.026866 18 -0.023137 0.006409 0.019005 19 0.007321 -0.012183 0.006560 20 -0.001079 0.004332 0.024653 21 -0.008909 0.023964 0.002805 22 0.002201 0.042882 -0.011224 23 -0.016810 -0.010548 0.002305 24 0.012275 -0.005009 0.005028 25 0.006932 -0.010035 -0.003065 26 0.004046 0.000351 -0.031733 27 0.010657 -0.005920 0.007357 28 0.007397 0.001908 0.022542 29 -0.006240 -0.007129 -0.003715 30 -0.006157 0.004617 0.005626 31 0.002057 -0.004123 0.013368 32 -0.003852 0.010718 0.003409 33 -0.006635 0.003114 0.011611 34 0.006918 0.009546 0.014811 35 0.004242 -0.013299 0.006676 36 0.004836 -0.001715 0.001595 37 0.006859 -0.007010 -0.013302 38 -0.007473 -0.001267 -0.015358 39 -0.002822 -0.002170 0.003717 40 0.000599 -0.003625 0.001599 41 0.004509 -0.001428 -0.001504 42 -0.002076 0.005016 -0.021012 43 -0.000743 -0.005548 0.005193 44 -0.001601 -0.012109 -0.014131 45 -0.000338 -0.001812 0.000774 46 0.004889 0.010768 0.012950 47 0.000692 -0.017611 0.001417 48 -0.002523 0.003802 0.004414 49 -0.007217 0.011626 0.560939 50 -0.008178 -0.084055 0.348885 51 0.012799 -0.007573 0.059703 52 0.055931 -0.058075 0.448167 53 -0.001450 0.018743 0.084845 54 -0.048902 -0.068688 0.467096 55 -0.050416 0.053982 0.573870 56 0.011219 -0.000332 0.252743 57 0.040866 0.045397 0.500565 58 -0.070841 0.001826 0.091826 59 0.003163 0.009110 0.186147 60 0.033614 0.053631 0.015385 61 -0.010530 0.039691 0.132016 62 -0.006370 -0.060081 -0.037858 63 0.078502 0.014656 0.048535 64 0.010774 -0.016327 -0.009060 65 -0.059549 0.009547 0.056007 66 -0.012877 -0.022312 0.061377 67 -0.017472 -0.029593 -0.096788 68 -0.003480 0.062029 -0.149042 69 -0.029798 -0.078624 -0.072794 70 -0.012938 0.052438 -0.076401 71 0.049322 -0.082566 -0.087972 72 0.021745 0.067459 -0.086292 73 0.000877 -0.001558 -0.053972 74 -0.003866 0.015245 -0.014220 75 -0.007287 0.001440 -0.033744 76 0.000435 0.013841 0.003951 77 0.010832 0.001309 -0.038789 78 0.006104 0.015400 -0.006166 79 0.002888 0.005085 0.020587 80 0.000816 -0.011940 0.014856 81 0.003991 0.013162 -0.009144 82 0.005386 -0.011958 0.013258 83 -0.004197 0.013538 0.000627 84 -0.004166 -0.015936 0.022897 85 -0.004915 0.035056 0.101584 86 -0.002331 0.038934 0.078610 87 -0.002592 0.035767 0.091967 88 -0.004186 0.041234 0.078903 89 0.005453 0.032403 0.108268 90 0.003625 0.037757 0.082547 91 -0.007486 -0.025900 -0.100177 92 -0.001681 -0.011695 -0.108251 93 0.001667 -0.028184 -0.101427 94 0.002002 -0.008232 -0.105101 95 0.004851 -0.028260 -0.110772 96 -0.000891 -0.006606 -0.105543 97 0.000331 0.023417 0.155049 98 0.001180 0.019988 0.159745 99 0.001193 0.022813 0.152344 100 0.000971 0.020870 0.159114 101 -0.001026 0.021852 0.152511 102 -0.000675 0.020496 0.159870 103 0.001934 -0.015050 0.013913 104 0.001921 -0.021075 0.015110 105 -0.002552 -0.014776 0.014996 106 -0.001213 -0.019260 0.013835 107 0.001016 -0.013708 0.016104 108 0.000460 -0.018497 0.017050 109 0.001211 -0.170023 -0.168324 110 0.000642 -0.169632 -0.172059 111 -0.001426 -0.169136 -0.168526 112 -0.000733 -0.168970 -0.171532 113 -0.000856 -0.168103 -0.168393 114 -0.000845 -0.170559 -0.171532 115 -0.001587 0.067777 -0.202108 116 -0.001698 0.071563 -0.203454 117 0.000857 0.067500 -0.201139 118 -0.000021 0.069735 -0.204586 119 0.000421 0.065506 -0.204440 120 -0.000139 0.070890 -0.203231 121 -0.000507 0.067566 -0.341977 122 -0.000366 0.066310 -0.338765 123 -0.000018 0.068529 -0.336870 124 0.000249 0.067250 -0.335651 125 0.000402 0.066986 -0.349922 126 0.000313 0.064953 -0.350114 127 -0.000072 -0.029927 -0.205539 128 -0.000009 -0.030603 -0.207801 129 0.000030 -0.030784 -0.210485 130 -0.000040 -0.031083 -0.209975 131 0.000053 -0.028796 -0.197234 132 -0.000019 -0.028998 -0.196188 133 0.028914 0.049233 -0.011663 ---------------------------------------- Tot 0.024349 -0.273081 -1.421719 ---------------------------------------- Max 0.573870 Res 0.095642 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.050697 constrained Stress-tensor-Voigt (kbar): -19.23 -18.82 -9.28 -0.12 -0.46 0.03 (Free)E + p*V (eV/cell) -117929.0881 Target enthalpy (eV/cell) -117981.2919 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 6.756 1.816 -0.020 1.731 1.747 1.733 -0.095 -0.084 -0.101 0.007 0.004 0.004 0.006 0.008 2 6.746 1.848 -0.027 1.659 1.905 1.620 -0.077 -0.138 -0.072 0.007 0.006 0.004 0.006 0.006 3 6.738 1.847 -0.026 1.642 1.893 1.642 -0.074 -0.136 -0.077 0.006 0.006 0.003 0.006 0.007 4 6.751 1.864 -0.033 1.639 1.864 1.668 -0.078 -0.132 -0.074 0.006 0.007 0.006 0.007 0.006 5 6.738 1.846 -0.026 1.642 1.893 1.642 -0.074 -0.136 -0.077 0.006 0.006 0.003 0.006 0.007 6 6.747 1.865 -0.033 1.632 1.864 1.669 -0.076 -0.131 -0.074 0.006 0.007 0.006 0.006 0.006 7 6.752 1.847 -0.027 1.627 1.911 1.658 -0.076 -0.140 -0.075 0.007 0.006 0.004 0.006 0.006 8 6.738 1.847 -0.025 1.629 1.896 1.648 -0.075 -0.135 -0.075 0.007 0.006 0.004 0.006 0.007 9 6.760 1.815 -0.020 1.735 1.744 1.738 -0.095 -0.083 -0.102 0.007 0.004 0.003 0.006 0.008 10 6.748 1.846 -0.027 1.662 1.906 1.622 -0.078 -0.139 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.744 1.865 -0.033 1.659 1.869 1.632 -0.071 -0.132 -0.078 0.006 0.006 0.005 0.007 0.007 12 6.770 1.817 -0.023 1.745 1.749 1.740 -0.106 -0.086 -0.095 0.008 0.007 0.004 0.004 0.006 25 6.796 1.858 -0.040 1.760 1.740 1.749 -0.102 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 26 6.790 1.859 -0.039 1.747 1.751 1.743 -0.099 -0.106 -0.098 0.006 0.007 0.006 0.008 0.006 27 6.797 1.858 -0.040 1.759 1.744 1.748 -0.102 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.790 1.859 -0.039 1.747 1.752 1.742 -0.099 -0.107 -0.098 0.006 0.007 0.006 0.008 0.006 29 6.832 1.859 -0.046 1.783 1.749 1.771 -0.110 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.798 1.858 -0.040 1.758 1.739 1.757 -0.100 -0.105 -0.102 0.006 0.007 0.006 0.008 0.007 31 6.791 1.859 -0.040 1.750 1.751 1.740 -0.099 -0.107 -0.097 0.006 0.007 0.006 0.007 0.006 32 6.824 1.859 -0.045 1.773 1.741 1.777 -0.107 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.791 1.859 -0.040 1.751 1.751 1.739 -0.099 -0.107 -0.097 0.006 0.008 0.006 0.007 0.006 34 6.826 1.861 -0.046 1.775 1.743 1.775 -0.108 -0.101 -0.109 0.007 0.008 0.006 0.008 0.007 35 6.801 1.860 -0.042 1.754 1.752 1.750 -0.101 -0.108 -0.099 0.007 0.008 0.005 0.008 0.006 36 6.792 1.859 -0.040 1.740 1.755 1.747 -0.098 -0.107 -0.098 0.006 0.008 0.006 0.007 0.006 49 6.814 1.855 -0.041 1.761 1.753 1.762 -0.102 -0.104 -0.103 0.007 0.008 0.006 0.007 0.006 50 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 51 6.829 1.854 -0.042 1.771 1.761 1.767 -0.106 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.816 1.855 -0.041 1.766 1.752 1.761 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.829 1.854 -0.042 1.771 1.760 1.769 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.815 1.855 -0.041 1.766 1.752 1.761 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.812 1.856 -0.041 1.757 1.757 1.759 -0.101 -0.108 -0.101 0.007 0.008 0.006 0.008 0.007 56 6.824 1.856 -0.043 1.766 1.759 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.812 1.856 -0.041 1.758 1.756 1.760 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.826 1.856 -0.043 1.767 1.760 1.768 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.825 1.856 -0.043 1.767 1.761 1.765 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 60 6.831 1.855 -0.043 1.769 1.763 1.772 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.765 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 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.160 0.361 0.222 1.970 1.979 1.969 1.980 1.961 0.009 0.007 0.009 0.006 0.009 0.232 0.231 0.214 14 11.139 0.314 0.257 1.954 1.974 1.965 1.973 1.949 0.010 0.009 0.011 0.010 0.011 0.231 0.237 0.234 15 11.155 0.359 0.221 1.970 1.979 1.969 1.980 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.230 0.215 16 11.139 0.314 0.258 1.954 1.975 1.964 1.973 1.949 0.010 0.009 0.011 0.009 0.011 0.230 0.236 0.235 17 11.148 0.300 0.295 1.979 1.967 1.969 1.982 1.968 0.007 0.007 0.009 0.006 0.004 0.223 0.231 0.201 18 11.147 0.333 0.237 1.957 1.981 1.969 1.976 1.969 0.008 0.007 0.010 0.008 0.009 0.206 0.234 0.245 19 11.147 0.329 0.247 1.949 1.974 1.966 1.976 1.960 0.010 0.009 0.011 0.008 0.010 0.234 0.234 0.229 20 11.153 0.295 0.302 1.971 1.977 1.969 1.970 1.976 0.004 0.007 0.009 0.007 0.006 0.210 0.231 0.220 21 11.146 0.328 0.247 1.949 1.974 1.965 1.976 1.960 0.010 0.009 0.011 0.008 0.010 0.234 0.234 0.229 22 11.153 0.294 0.304 1.973 1.977 1.968 1.969 1.976 0.004 0.007 0.009 0.007 0.006 0.207 0.230 0.222 23 11.133 0.320 0.248 1.955 1.972 1.961 1.974 1.955 0.011 0.009 0.011 0.009 0.011 0.230 0.234 0.231 24 11.162 0.328 0.250 1.965 1.974 1.969 1.976 1.950 0.009 0.008 0.010 0.007 0.009 0.234 0.236 0.236 37 11.200 0.389 0.209 1.976 1.979 1.974 1.979 1.973 0.006 0.005 0.007 0.006 0.006 0.231 0.225 0.234 38 11.187 0.370 0.218 1.974 1.979 1.972 1.979 1.974 0.006 0.005 0.008 0.006 0.006 0.234 0.224 0.232 39 11.164 0.335 0.234 1.975 1.979 1.973 1.979 1.974 0.006 0.005 0.006 0.005 0.006 0.228 0.227 0.231 40 11.195 0.383 0.212 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.231 41 11.166 0.335 0.235 1.975 1.979 1.973 1.979 1.974 0.006 0.005 0.006 0.005 0.006 0.228 0.227 0.231 42 11.197 0.382 0.213 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.236 0.226 0.231 43 11.195 0.386 0.210 1.975 1.979 1.974 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.230 0.223 0.235 44 11.191 0.350 0.233 1.976 1.978 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.235 0.231 0.234 45 11.184 0.349 0.232 1.975 1.979 1.973 1.978 1.976 0.006 0.005 0.007 0.005 0.006 0.228 0.229 0.237 46 11.167 0.330 0.239 1.975 1.978 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.231 0.228 0.230 47 11.194 0.384 0.211 1.974 1.979 1.974 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.230 0.223 0.235 48 11.187 0.342 0.238 1.975 1.979 1.972 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.234 0.232 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 0.227 0.233 62 11.173 0.326 0.241 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.232 0.232 63 11.170 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.230 0.233 64 11.162 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.005 0.231 0.228 0.232 65 11.170 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.230 0.233 66 11.159 0.317 0.243 1.976 1.980 1.974 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.226 0.231 67 11.167 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.227 0.229 68 11.178 0.344 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.231 0.231 69 11.176 0.345 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.229 70 11.174 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 0.229 0.231 71 11.176 0.344 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.229 72 11.174 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 0.229 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 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 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 0.504 0.035 0.201 0.233 0.209 0.116 0.073 0.112 0.139 0.104 0.070 0.106 0.141 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 28. Mean atomic displacement = 0.0032 * Maximum dynamic memory allocated = 1440 MB siesta: ============================== Begin CG move = 75 ============================== outcoor: Atomic coordinates (fractional): 0.46430866 0.42769782 0.38019911 1 1 O 0.48280374 0.91216570 0.37796723 1 2 O 0.98735035 0.17016169 0.37584620 1 3 O 0.98233601 0.67182505 0.37948117 1 4 O 0.64782242 0.17001805 0.37587212 1 5 O 0.65348062 0.67222050 0.38002321 1 6 O 0.81731457 0.42124354 0.37793301 1 7 O 0.81716445 0.92338476 0.37612084 1 8 O 0.16824156 0.42872723 0.37878789 1 9 O 0.15266927 0.91206270 0.37743136 1 10 O 0.31765730 0.15909454 0.37979219 1 11 O 0.31686102 0.64895084 0.38010015 1 12 O 0.65108129 0.33783400 0.36802065 2 13 Zn 0.65245561 0.83704930 0.36763426 2 14 Zn 0.98409692 0.33815361 0.36796452 2 15 Zn 0.98208419 0.83740112 0.36772991 2 16 Zn 0.31767972 0.30782030 0.36157400 2 17 Zn 0.31808988 0.82907140 0.36811346 2 18 Zn 0.48451169 0.07833172 0.36774267 2 19 Zn 0.50720673 0.59760343 0.36121923 2 20 Zn 0.15083291 0.07858643 0.36766307 2 21 Zn 0.12947557 0.60476027 0.35956979 2 22 Zn 0.81763539 0.08924006 0.36582822 2 23 Zn 0.81752879 0.58827581 0.36808061 2 24 Zn 0.64847440 0.33172294 0.32453942 1 25 O 0.65049134 0.82824959 0.32368258 1 26 O 0.98635466 0.33208878 0.32446328 1 27 O 0.98450062 0.82818127 0.32376778 1 28 O 0.31763819 0.32924573 0.32144721 1 29 O 0.31770293 0.82842567 0.32487074 1 30 O 0.48315248 0.08073469 0.32340654 1 31 O 0.48259644 0.58178367 0.32112399 1 32 O 0.15218774 0.08072110 0.32334509 1 33 O 0.15011048 0.58349543 0.31983966 1 34 O 0.81759445 0.08138652 0.32234090 1 35 O 0.81508138 0.58042924 0.32382397 1 36 O 0.81748501 0.41233337 0.31018106 2 37 Zn 0.81759809 0.91259686 0.30977900 2 38 Zn 0.14950098 0.41247172 0.30885428 2 39 Zn 0.15078240 0.91271618 0.30995453 2 40 Zn 0.48581222 0.41238438 0.30882731 2 41 Zn 0.48437956 0.91290680 0.30994480 2 42 Zn 0.64982260 0.16375069 0.30930431 2 43 Zn 0.65305364 0.66424494 0.30778060 2 44 Zn 0.31769374 0.16026957 0.30774964 2 45 Zn 0.31783668 0.67045745 0.30737758 2 46 Zn 0.98546740 0.16386657 0.30936959 2 47 Zn 0.97483156 0.66459272 0.30772925 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 0.31484556 0.50109789 0.39111239 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 -7.5350 D Electric field for dipole correction = 0.000000 -0.000000 0.002083 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.2155 -117981.1937 -117981.2699 0.0376 -5.0935 Dipole moment in unit cell = -0.0000 0.0000 -6.4499 D Electric field for dipole correction = 0.000000 -0.000000 0.001783 Ry/Bohr/e siesta: 2 -117981.5437 -117981.2125 -117981.2881 0.1145 -5.1042 Dipole moment in unit cell = -0.0000 0.0000 -7.5069 D Electric field for dipole correction = 0.000000 -0.000000 0.002075 Ry/Bohr/e siesta: 3 -117981.2149 -117981.1949 -117981.2787 0.0359 -5.0955 Dipole moment in unit cell = -0.0000 0.0000 -7.4989 D Electric field for dipole correction = 0.000000 -0.000000 0.002073 Ry/Bohr/e siesta: 4 -117981.2147 -117981.1954 -117981.2714 0.0348 -5.0957 Dipole moment in unit cell = -0.0000 0.0000 -7.5273 D Electric field for dipole correction = 0.000000 -0.000000 0.002081 Ry/Bohr/e siesta: 5 -117981.2144 -117981.2008 -117981.2769 0.0240 -5.0879 Dipole moment in unit cell = -0.0000 0.0000 -7.5393 D Electric field for dipole correction = 0.000000 -0.000000 0.002084 Ry/Bohr/e siesta: 6 -117981.2145 -117981.2049 -117981.2810 0.0156 -5.0840 Dipole moment in unit cell = -0.0000 0.0000 -7.5091 D Electric field for dipole correction = 0.000000 -0.000000 0.002076 Ry/Bohr/e siesta: 7 -117981.2147 -117981.2102 -117981.2864 0.0062 -5.0891 Dipole moment in unit cell = -0.0000 0.0000 -7.5010 D Electric field for dipole correction = 0.000000 -0.000000 0.002073 Ry/Bohr/e siesta: 8 -117981.2148 -117981.2114 -117981.2875 0.0041 -5.0904 Dipole moment in unit cell = -0.0000 0.0000 -7.5049 D Electric field for dipole correction = 0.000000 -0.000000 0.002074 Ry/Bohr/e siesta: 9 -117981.2149 -117981.2127 -117981.2887 0.0019 -5.0906 Dipole moment in unit cell = -0.0000 0.0000 -7.4875 D Electric field for dipole correction = 0.000000 -0.000000 0.002070 Ry/Bohr/e siesta: 10 -117981.2147 -117981.2135 -117981.2893 0.0012 -5.0931 Dipole moment in unit cell = -0.0000 0.0000 -7.4879 D Electric field for dipole correction = 0.000000 -0.000000 0.002070 Ry/Bohr/e siesta: 11 -117981.2147 -117981.2137 -117981.2898 0.0010 -5.0932 Dipole moment in unit cell = -0.0000 0.0000 -7.5041 D Electric field for dipole correction = 0.000000 -0.000000 0.002074 Ry/Bohr/e siesta: 12 -117981.2146 -117981.2138 -117981.2900 0.0012 -5.0915 Dipole moment in unit cell = -0.0000 0.0000 -7.5023 D Electric field for dipole correction = 0.000000 -0.000000 0.002074 Ry/Bohr/e siesta: 13 -117981.2146 -117981.2139 -117981.2899 0.0004 -5.0918 Dipole moment in unit cell = -0.0000 0.0000 -7.5011 D Electric field for dipole correction = 0.000000 -0.000000 0.002073 Ry/Bohr/e siesta: E_KS(eV) = -117981.2140 siesta: Atomic forces (eV/Ang): 1 -0.009215 0.010324 0.000191 2 -0.000790 -0.001248 -0.021782 3 -0.003116 -0.009005 -0.004955 4 -0.003509 0.012393 0.032041 5 0.004107 -0.001676 0.000747 6 0.008331 -0.013393 -0.023621 7 -0.007796 0.002477 -0.001135 8 0.014689 0.005832 -0.020463 9 0.056946 0.030023 0.008735 10 -0.017414 0.003000 0.026095 11 -0.004022 0.010506 -0.011840 12 0.016063 0.046106 -0.021262 13 -0.004196 0.007022 -0.002883 14 0.011995 0.000303 0.008482 15 0.013052 0.001681 -0.002457 16 0.002668 -0.006829 -0.024085 17 -0.008004 0.020533 0.003875 18 -0.000092 0.015473 0.017388 19 0.001135 0.006732 -0.004401 20 0.004921 -0.002903 0.003340 21 -0.001704 -0.001076 0.003691 22 0.008838 -0.006821 0.025447 23 0.004637 -0.007414 0.002595 24 0.004861 -0.012461 0.002542 25 0.001736 -0.002015 -0.002084 26 -0.008849 -0.007106 -0.002190 27 0.004884 -0.005346 -0.000449 28 0.000508 0.005846 -0.017822 29 0.001560 0.005894 -0.009449 30 -0.000421 0.018124 0.011507 31 -0.002739 -0.005974 0.000750 32 0.000256 0.004511 0.009707 33 0.003321 -0.005959 0.006830 34 0.011627 0.013904 -0.000404 35 -0.000553 -0.006257 0.007175 36 0.000318 -0.010103 0.005231 37 0.005159 -0.012113 -0.008936 38 0.004603 -0.004136 -0.008848 39 0.002104 -0.007743 0.007958 40 0.002039 -0.002497 -0.002285 41 -0.010014 -0.007643 0.003211 42 0.000817 0.000673 -0.006515 43 0.007558 0.001972 0.003550 44 0.011637 -0.011697 -0.000183 45 0.000676 -0.002182 -0.000613 46 -0.001892 -0.033854 -0.022508 47 -0.002960 0.007006 -0.002951 48 -0.005604 0.003904 -0.000757 49 -0.007064 0.013014 0.554137 50 -0.005152 -0.085471 0.342343 51 0.011152 -0.006129 0.059807 52 0.054085 -0.058918 0.460892 53 0.000524 0.019381 0.085508 54 -0.050035 -0.067378 0.458457 55 -0.050569 0.051449 0.576095 56 0.011768 -0.000488 0.240653 57 0.040498 0.043572 0.502932 58 -0.071896 0.004864 0.096973 59 0.003260 0.006028 0.190384 60 0.034171 0.055518 0.027769 61 -0.009727 0.042236 0.131009 62 -0.006120 -0.059298 -0.039380 63 0.077640 0.017753 0.046029 64 0.007510 -0.016863 -0.009240 65 -0.059487 0.010867 0.055630 66 -0.009773 -0.022382 0.062917 67 -0.017412 -0.029431 -0.094459 68 -0.005629 0.058929 -0.150551 69 -0.027501 -0.080232 -0.072975 70 -0.011250 0.052433 -0.080536 71 0.047183 -0.083570 -0.088448 72 0.022028 0.065776 -0.087542 73 0.000714 -0.001996 -0.053476 74 -0.003612 0.015382 -0.013233 75 -0.007153 0.000980 -0.033347 76 0.000597 0.013946 0.003608 77 0.010825 0.000918 -0.038595 78 0.005667 0.015550 -0.006133 79 0.002913 0.005024 0.020664 80 0.000844 -0.011400 0.015301 81 0.003609 0.013207 -0.008814 82 0.005246 -0.011944 0.013980 83 -0.003802 0.013516 0.001006 84 -0.004065 -0.015763 0.024466 85 -0.004756 0.035098 0.101531 86 -0.002037 0.038800 0.078152 87 -0.002703 0.035879 0.091934 88 -0.004102 0.041020 0.079116 89 0.005420 0.032471 0.108126 90 0.003252 0.037323 0.082174 91 -0.007358 -0.025802 -0.100184 92 -0.001538 -0.011541 -0.108540 93 0.001672 -0.028354 -0.101799 94 0.002211 -0.008042 -0.105581 95 0.004718 -0.028106 -0.110761 96 -0.001245 -0.006478 -0.106054 97 0.000356 0.023367 0.154996 98 0.001153 0.020075 0.159685 99 0.001153 0.022761 0.152349 100 0.000910 0.020938 0.159170 101 -0.001000 0.021807 0.152511 102 -0.000583 0.020612 0.159996 103 0.001924 -0.015011 0.013978 104 0.001892 -0.021133 0.015281 105 -0.002493 -0.014812 0.014964 106 -0.001166 -0.019309 0.013931 107 0.000989 -0.013713 0.016077 108 0.000412 -0.018550 0.017084 109 0.001175 -0.169970 -0.168354 110 0.000572 -0.169678 -0.172059 111 -0.001395 -0.169117 -0.168544 112 -0.000685 -0.169007 -0.171548 113 -0.000850 -0.168040 -0.168429 114 -0.000823 -0.170584 -0.171612 115 -0.001551 0.067782 -0.202139 116 -0.001648 0.071573 -0.203544 117 0.000822 0.067505 -0.201173 118 -0.000048 0.069743 -0.204703 119 0.000419 0.065511 -0.204438 120 -0.000161 0.070873 -0.203266 121 -0.000503 0.067560 -0.341988 122 -0.000345 0.066315 -0.338751 123 -0.000031 0.068521 -0.336870 124 0.000243 0.067264 -0.335633 125 0.000389 0.066982 -0.349926 126 0.000301 0.064955 -0.350106 127 -0.000071 -0.029922 -0.205504 128 -0.000006 -0.030598 -0.207765 129 0.000030 -0.030777 -0.210449 130 -0.000040 -0.031077 -0.209939 131 0.000053 -0.028790 -0.197198 132 -0.000021 -0.028995 -0.196154 133 -0.060496 -0.083007 -0.024462 ---------------------------------------- Tot 0.040549 -0.309809 -1.446383 ---------------------------------------- Max 0.576095 Res 0.095612 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.083007 constrained Stress-tensor-Voigt (kbar): -19.16 -18.80 -9.28 -0.11 -0.46 0.06 (Free)E + p*V (eV/cell) -117929.1866 Target enthalpy (eV/cell) -117981.2900 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 1.816 -0.020 1.731 1.747 1.732 -0.095 -0.084 -0.100 0.007 0.004 0.004 0.006 0.008 2 6.746 1.849 -0.027 1.659 1.905 1.619 -0.077 -0.138 -0.072 0.007 0.006 0.004 0.006 0.006 3 6.738 1.847 -0.026 1.642 1.892 1.642 -0.074 -0.136 -0.077 0.006 0.006 0.003 0.006 0.007 4 6.750 1.865 -0.033 1.639 1.863 1.668 -0.078 -0.131 -0.074 0.006 0.007 0.006 0.007 0.006 5 6.738 1.846 -0.026 1.642 1.893 1.643 -0.074 -0.136 -0.077 0.006 0.006 0.003 0.006 0.007 6 6.747 1.864 -0.033 1.631 1.864 1.669 -0.076 -0.131 -0.074 0.006 0.007 0.006 0.006 0.006 7 6.752 1.847 -0.027 1.627 1.910 1.659 -0.076 -0.140 -0.075 0.007 0.006 0.004 0.006 0.006 8 6.737 1.848 -0.025 1.628 1.896 1.647 -0.075 -0.135 -0.075 0.007 0.006 0.004 0.006 0.007 9 6.757 1.814 -0.020 1.734 1.744 1.734 -0.095 -0.083 -0.101 0.006 0.004 0.003 0.006 0.008 10 6.748 1.847 -0.027 1.661 1.905 1.621 -0.078 -0.139 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.744 1.865 -0.033 1.659 1.870 1.632 -0.071 -0.132 -0.078 0.006 0.006 0.005 0.007 0.007 12 6.773 1.818 -0.024 1.749 1.749 1.741 -0.108 -0.086 -0.095 0.009 0.007 0.004 0.004 0.006 25 6.795 1.858 -0.040 1.759 1.740 1.749 -0.102 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 26 6.790 1.859 -0.039 1.747 1.751 1.742 -0.099 -0.107 -0.098 0.006 0.007 0.006 0.008 0.006 27 6.797 1.858 -0.040 1.759 1.744 1.748 -0.102 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.790 1.859 -0.040 1.748 1.751 1.742 -0.099 -0.107 -0.098 0.006 0.007 0.006 0.008 0.006 29 6.832 1.859 -0.046 1.783 1.749 1.771 -0.110 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.798 1.858 -0.040 1.757 1.739 1.757 -0.099 -0.105 -0.102 0.006 0.007 0.006 0.008 0.007 31 6.791 1.859 -0.040 1.751 1.751 1.740 -0.099 -0.107 -0.097 0.006 0.007 0.006 0.007 0.006 32 6.824 1.859 -0.045 1.773 1.742 1.777 -0.107 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.791 1.859 -0.040 1.751 1.751 1.739 -0.099 -0.107 -0.097 0.006 0.008 0.006 0.007 0.006 34 6.826 1.861 -0.046 1.775 1.743 1.775 -0.108 -0.101 -0.109 0.007 0.008 0.006 0.008 0.007 35 6.801 1.860 -0.042 1.754 1.752 1.750 -0.101 -0.108 -0.099 0.007 0.008 0.005 0.008 0.006 36 6.791 1.859 -0.040 1.740 1.755 1.747 -0.098 -0.107 -0.098 0.006 0.008 0.006 0.007 0.006 49 6.814 1.855 -0.041 1.761 1.753 1.763 -0.102 -0.104 -0.103 0.007 0.008 0.006 0.007 0.006 50 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 51 6.829 1.854 -0.042 1.771 1.761 1.767 -0.106 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.815 1.855 -0.041 1.766 1.751 1.761 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.829 1.854 -0.042 1.771 1.760 1.769 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.816 1.855 -0.041 1.766 1.752 1.761 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.812 1.856 -0.041 1.757 1.757 1.759 -0.101 -0.108 -0.101 0.007 0.008 0.006 0.008 0.007 56 6.825 1.856 -0.043 1.766 1.760 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.812 1.856 -0.041 1.758 1.756 1.760 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.826 1.856 -0.043 1.767 1.760 1.768 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.825 1.856 -0.043 1.767 1.761 1.765 -0.105 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 60 6.831 1.855 -0.043 1.768 1.763 1.772 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.765 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 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.160 0.361 0.222 1.970 1.979 1.969 1.980 1.961 0.009 0.007 0.009 0.006 0.009 0.232 0.231 0.214 14 11.139 0.314 0.257 1.955 1.974 1.965 1.972 1.949 0.010 0.009 0.011 0.010 0.011 0.231 0.237 0.234 15 11.155 0.358 0.221 1.969 1.979 1.969 1.980 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.230 0.215 16 11.139 0.314 0.258 1.954 1.975 1.964 1.973 1.949 0.010 0.009 0.011 0.010 0.011 0.230 0.236 0.235 17 11.149 0.301 0.295 1.979 1.967 1.969 1.982 1.968 0.007 0.007 0.009 0.006 0.004 0.223 0.231 0.201 18 11.148 0.333 0.237 1.957 1.981 1.969 1.976 1.969 0.008 0.006 0.010 0.008 0.009 0.205 0.234 0.245 19 11.146 0.328 0.247 1.949 1.974 1.966 1.976 1.960 0.010 0.009 0.011 0.008 0.010 0.234 0.234 0.229 20 11.153 0.294 0.302 1.971 1.977 1.969 1.970 1.976 0.004 0.007 0.009 0.007 0.006 0.210 0.231 0.220 21 11.146 0.328 0.247 1.949 1.974 1.965 1.976 1.960 0.010 0.009 0.011 0.008 0.010 0.234 0.234 0.229 22 11.154 0.294 0.304 1.973 1.977 1.967 1.969 1.976 0.004 0.007 0.009 0.007 0.006 0.207 0.230 0.222 23 11.133 0.320 0.249 1.955 1.972 1.961 1.974 1.955 0.011 0.009 0.011 0.009 0.011 0.230 0.234 0.231 24 11.163 0.329 0.250 1.965 1.974 1.969 1.976 1.950 0.009 0.008 0.010 0.007 0.009 0.234 0.236 0.236 37 11.200 0.390 0.208 1.976 1.979 1.974 1.979 1.973 0.006 0.005 0.007 0.006 0.006 0.231 0.225 0.234 38 11.187 0.370 0.218 1.974 1.979 1.972 1.979 1.974 0.006 0.005 0.008 0.006 0.006 0.234 0.225 0.232 39 11.164 0.335 0.234 1.975 1.979 1.973 1.979 1.974 0.006 0.005 0.006 0.005 0.006 0.228 0.227 0.230 40 11.197 0.384 0.212 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.231 41 11.166 0.335 0.235 1.975 1.979 1.973 1.979 1.974 0.006 0.005 0.006 0.005 0.006 0.228 0.227 0.231 42 11.197 0.381 0.213 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.236 0.226 0.231 43 11.195 0.387 0.210 1.975 1.979 1.974 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.230 0.223 0.235 44 11.191 0.350 0.233 1.976 1.978 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.235 0.231 0.234 45 11.184 0.349 0.232 1.975 1.979 1.973 1.978 1.976 0.006 0.005 0.007 0.006 0.006 0.228 0.229 0.236 46 11.167 0.330 0.239 1.975 1.978 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.231 0.228 0.230 47 11.194 0.384 0.211 1.974 1.979 1.974 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.230 0.223 0.235 48 11.187 0.343 0.238 1.975 1.979 1.972 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.234 0.232 0.234 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 11.173 0.326 0.241 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.232 0.232 63 11.170 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.230 0.233 64 11.162 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.005 0.231 0.228 0.232 65 11.171 0.329 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.230 0.233 66 11.159 0.318 0.243 1.976 1.980 1.974 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.226 0.231 67 11.167 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.227 0.229 68 11.178 0.344 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 11.176 0.345 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.229 70 11.174 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 0.229 0.231 71 11.176 0.344 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.229 72 11.174 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 0.229 0.231 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 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 0.229 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 0.504 0.035 0.201 0.233 0.209 0.115 0.073 0.112 0.139 0.104 0.070 0.106 0.141 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1442 MB siesta: ============================== Begin CG move = 76 ============================== outcoor: Atomic coordinates (fractional): 0.46429390 0.42770657 0.38019709 1 1 O 0.48280889 0.91216297 0.37795901 1 2 O 0.98736580 0.17016374 0.37585372 1 3 O 0.98229888 0.67181978 0.37945877 1 4 O 0.64780414 0.17001973 0.37587456 1 5 O 0.65346267 0.67219275 0.38003393 1 6 O 0.81730559 0.42122994 0.37792497 1 7 O 0.81719599 0.92340497 0.37609864 1 8 O 0.16830495 0.42877264 0.37879117 1 9 O 0.15268081 0.91208387 0.37740624 1 10 O 0.31765746 0.15909647 0.37980275 1 11 O 0.31684568 0.64902238 0.38010504 1 12 O 0.65106013 0.33783882 0.36801818 2 13 Zn 0.65246238 0.83702701 0.36764640 2 14 Zn 0.98410876 0.33815226 0.36796160 2 15 Zn 0.98210258 0.83738579 0.36772291 2 16 Zn 0.31768124 0.30779448 0.36158174 2 17 Zn 0.31811601 0.82907313 0.36810462 2 18 Zn 0.48449713 0.07834943 0.36773518 2 19 Zn 0.50719370 0.59760497 0.36121508 2 20 Zn 0.15084381 0.07858406 0.36765905 2 21 Zn 0.12947853 0.60462824 0.35957857 2 22 Zn 0.81765331 0.08926920 0.36582766 2 23 Zn 0.81749376 0.58826171 0.36807843 2 24 Zn 0.64844740 0.33174676 0.32453999 1 25 O 0.65047621 0.82823872 0.32370600 1 26 O 0.98635368 0.33211109 0.32446175 1 27 O 0.98449106 0.82818272 0.32373813 1 28 O 0.31764027 0.32926253 0.32145427 1 29 O 0.31771505 0.82841522 0.32486292 1 30 O 0.48315421 0.08074429 0.32339565 1 31 O 0.48260745 0.58177242 0.32112341 1 32 O 0.15219496 0.08072015 0.32333672 1 33 O 0.15010549 0.58348999 0.31983776 1 34 O 0.81759333 0.08142169 0.32234030 1 35 O 0.81505894 0.58041136 0.32382724 1 36 O 0.81747317 0.41232880 0.31018876 2 37 Zn 0.81758863 0.91260412 0.30978558 2 38 Zn 0.14951523 0.41246887 0.30885432 2 39 Zn 0.15079640 0.91271541 0.30994790 2 40 Zn 0.48578530 0.41237893 0.30882677 2 41 Zn 0.48439291 0.91289781 0.30995379 2 42 Zn 0.64983890 0.16377787 0.30930284 2 43 Zn 0.65306638 0.66426937 0.30778804 2 44 Zn 0.31769371 0.16028499 0.30774727 2 45 Zn 0.31782662 0.67040995 0.30736987 2 46 Zn 0.98546003 0.16390671 0.30936738 2 47 Zn 0.97481963 0.66456205 0.30772812 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 0.31482792 0.50107007 0.39111515 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 -7.4917 D Electric field for dipole correction = 0.000000 -0.000000 0.002071 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.2146 -117981.2189 -117981.2949 0.0031 -5.0916 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: 2 -117981.2288 -117981.2111 -117981.2873 0.1004 -5.0641 Dipole moment in unit cell = -0.0000 0.0000 -7.5026 D Electric field for dipole correction = 0.000000 -0.000000 0.002074 Ry/Bohr/e siesta: 3 -117981.2147 -117981.2185 -117981.2931 0.0013 -5.0908 Dipole moment in unit cell = -0.0000 0.0000 -7.5022 D Electric field for dipole correction = 0.000000 -0.000000 0.002074 Ry/Bohr/e siesta: 4 -117981.2147 -117981.2185 -117981.2945 0.0013 -5.0909 Dipole moment in unit cell = -0.0000 0.0000 -7.4960 D Electric field for dipole correction = 0.000000 -0.000000 0.002072 Ry/Bohr/e siesta: 5 -117981.2146 -117981.2181 -117981.2941 0.0011 -5.0920 Dipole moment in unit cell = -0.0000 0.0000 -7.4968 D Electric field for dipole correction = 0.000000 -0.000000 0.002072 Ry/Bohr/e siesta: 6 -117981.2146 -117981.2174 -117981.2935 0.0009 -5.0924 Dipole moment in unit cell = -0.0000 0.0000 -7.4976 D Electric field for dipole correction = 0.000000 -0.000000 0.002072 Ry/Bohr/e siesta: 7 -117981.2145 -117981.2165 -117981.2926 0.0006 -5.0927 Dipole moment in unit cell = -0.0000 0.0000 -7.5002 D Electric field for dipole correction = 0.000000 -0.000000 0.002073 Ry/Bohr/e siesta: 8 -117981.2145 -117981.2158 -117981.2919 0.0004 -5.0923 Dipole moment in unit cell = -0.0000 0.0000 -7.5017 D Electric field for dipole correction = 0.000000 -0.000000 0.002073 Ry/Bohr/e siesta: E_KS(eV) = -117981.2154 siesta: Atomic forces (eV/Ang): 1 -0.008613 0.009041 0.000172 2 -0.000362 0.002841 -0.021381 3 -0.001871 -0.008527 -0.006185 4 -0.001138 0.010439 0.031369 5 0.006407 -0.001650 -0.000138 6 0.007310 -0.013358 -0.026843 7 -0.006376 0.002864 -0.000611 8 0.012958 0.004449 -0.017881 9 0.039761 0.017183 0.004581 10 -0.017548 -0.001128 0.026251 11 -0.005012 0.008568 -0.011195 12 0.015957 0.025429 -0.017963 13 -0.002430 0.004972 -0.001173 14 0.012389 0.002272 0.006731 15 0.011720 0.001157 -0.000585 16 0.000132 -0.002692 -0.023559 17 -0.006941 0.020024 -0.001744 18 -0.007000 0.012782 0.016547 19 0.002412 0.002742 -0.002005 20 0.003509 -0.001020 0.007974 21 -0.003218 0.004124 0.003457 22 0.007685 0.007948 0.018132 23 0.001543 -0.008679 0.003048 24 0.006570 -0.010410 0.003596 25 0.002400 -0.002276 -0.002189 26 -0.006431 -0.005413 -0.005931 27 0.005402 -0.004491 0.000945 28 0.002523 0.005394 -0.010110 29 0.000926 0.004079 -0.008488 30 -0.001997 0.016135 0.010733 31 -0.001851 -0.006313 0.002717 32 0.000149 0.004851 0.008720 33 0.001358 -0.005507 0.006990 34 0.009920 0.013435 0.002238 35 0.000845 -0.008843 0.007283 36 0.001177 -0.008948 0.005494 37 0.005182 -0.011895 -0.010397 38 0.001805 -0.003348 -0.010161 39 0.001859 -0.007340 0.006904 40 0.001133 -0.002993 -0.000565 41 -0.008836 -0.006423 0.002179 42 0.000558 0.001188 -0.008453 43 0.008507 -0.000675 0.005572 44 0.007697 -0.015887 -0.002029 45 -0.000003 -0.002099 0.000764 46 -0.000346 -0.026610 -0.016603 47 -0.000907 0.003051 -0.001978 48 -0.005593 0.004988 0.000962 49 -0.007305 0.012875 0.555248 50 -0.004424 -0.085029 0.343306 51 0.011130 -0.006422 0.059506 52 0.054025 -0.058936 0.459618 53 0.000679 0.019283 0.085353 54 -0.050630 -0.066979 0.459780 55 -0.050860 0.052014 0.575816 56 0.011607 -0.001297 0.242152 57 0.040627 0.043720 0.502684 58 -0.071256 0.004949 0.096420 59 0.003513 0.006016 0.189803 60 0.033671 0.055500 0.025643 61 -0.010083 0.041789 0.131169 62 -0.006038 -0.059420 -0.038949 63 0.077976 0.017148 0.046259 64 0.008036 -0.016721 -0.009177 65 -0.059453 0.010713 0.055263 66 -0.010392 -0.022522 0.062483 67 -0.017486 -0.029343 -0.094864 68 -0.005067 0.059367 -0.150586 69 -0.027920 -0.079863 -0.072984 70 -0.011717 0.052286 -0.080423 71 0.047629 -0.083378 -0.088419 72 0.021935 0.066122 -0.086677 73 0.000735 -0.001899 -0.053691 74 -0.003778 0.015243 -0.013543 75 -0.007169 0.001099 -0.033494 76 0.000703 0.013878 0.003578 77 0.010826 0.001077 -0.038805 78 0.005755 0.015420 -0.006344 79 0.002916 0.005000 0.020529 80 0.000940 -0.011472 0.015006 81 0.003692 0.013212 -0.008956 82 0.005211 -0.011878 0.013635 83 -0.003901 0.013539 0.000857 84 -0.004112 -0.015792 0.024032 85 -0.004786 0.035061 0.101566 86 -0.002060 0.038870 0.078351 87 -0.002691 0.035847 0.091965 88 -0.004145 0.041111 0.079170 89 0.005429 0.032460 0.108137 90 0.003320 0.037448 0.082247 91 -0.007387 -0.025820 -0.100171 92 -0.001564 -0.011592 -0.108388 93 0.001683 -0.028319 -0.101741 94 0.002192 -0.008088 -0.105472 95 0.004737 -0.028122 -0.110745 96 -0.001199 -0.006505 -0.105969 97 0.000352 0.023385 0.155008 98 0.001191 0.020014 0.159666 99 0.001157 0.022805 0.152336 100 0.000900 0.020882 0.159131 101 -0.001003 0.021810 0.152508 102 -0.000620 0.020541 0.159943 103 0.001923 -0.015011 0.013937 104 0.001886 -0.021110 0.015201 105 -0.002506 -0.014788 0.014960 106 -0.001166 -0.019279 0.013875 107 0.000993 -0.013709 0.016066 108 0.000423 -0.018513 0.017010 109 0.001183 -0.169977 -0.168319 110 0.000583 -0.169656 -0.172019 111 -0.001406 -0.169118 -0.168495 112 -0.000697 -0.168981 -0.171496 113 -0.000849 -0.168045 -0.168388 114 -0.000825 -0.170568 -0.171554 115 -0.001559 0.067777 -0.202111 116 -0.001656 0.071558 -0.203459 117 0.000826 0.067505 -0.201145 118 -0.000044 0.069730 -0.204637 119 0.000420 0.065507 -0.204422 120 -0.000160 0.070862 -0.203197 121 -0.000509 0.067505 -0.342249 122 -0.000344 0.066264 -0.339039 123 -0.000019 0.068470 -0.337131 124 0.000237 0.067206 -0.335912 125 0.000388 0.066917 -0.350191 126 0.000301 0.064905 -0.350391 127 -0.000072 -0.029880 -0.205195 128 -0.000007 -0.030555 -0.207457 129 0.000030 -0.030736 -0.210140 130 -0.000040 -0.031034 -0.209632 131 0.000053 -0.028749 -0.196889 132 -0.000021 -0.028951 -0.195846 133 -0.042583 -0.054905 -0.022054 ---------------------------------------- Tot 0.033626 -0.304839 -1.436361 ---------------------------------------- Max 0.575816 Res 0.095478 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.054905 constrained Stress-tensor-Voigt (kbar): -19.17 -18.81 -9.28 -0.11 -0.46 0.06 (Free)E + p*V (eV/cell) -117929.1685 Target enthalpy (eV/cell) -117981.2915 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 1.816 -0.020 1.731 1.747 1.732 -0.095 -0.084 -0.100 0.007 0.004 0.004 0.006 0.008 2 6.746 1.849 -0.027 1.659 1.905 1.619 -0.077 -0.138 -0.072 0.007 0.006 0.004 0.006 0.006 3 6.738 1.847 -0.026 1.642 1.893 1.642 -0.074 -0.136 -0.077 0.006 0.006 0.003 0.006 0.007 4 6.750 1.865 -0.033 1.639 1.863 1.668 -0.078 -0.131 -0.074 0.006 0.007 0.006 0.007 0.006 5 6.738 1.846 -0.026 1.642 1.893 1.643 -0.074 -0.136 -0.077 0.006 0.006 0.003 0.006 0.007 6 6.747 1.864 -0.033 1.631 1.864 1.669 -0.076 -0.131 -0.074 0.006 0.007 0.006 0.006 0.006 7 6.752 1.847 -0.027 1.627 1.910 1.659 -0.076 -0.140 -0.075 0.007 0.006 0.004 0.006 0.006 8 6.738 1.848 -0.025 1.628 1.896 1.647 -0.075 -0.135 -0.075 0.007 0.006 0.004 0.006 0.007 9 6.757 1.814 -0.020 1.734 1.744 1.735 -0.095 -0.083 -0.101 0.006 0.004 0.003 0.006 0.008 10 6.748 1.847 -0.027 1.661 1.905 1.621 -0.078 -0.139 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.744 1.865 -0.033 1.659 1.870 1.632 -0.071 -0.132 -0.078 0.006 0.006 0.005 0.007 0.007 12 6.773 1.818 -0.023 1.748 1.749 1.741 -0.108 -0.086 -0.095 0.009 0.007 0.004 0.004 0.006 25 6.795 1.858 -0.040 1.759 1.740 1.749 -0.102 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 26 6.790 1.859 -0.039 1.747 1.751 1.742 -0.099 -0.107 -0.098 0.006 0.007 0.006 0.008 0.006 27 6.797 1.858 -0.040 1.759 1.744 1.748 -0.102 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.790 1.859 -0.039 1.748 1.751 1.742 -0.099 -0.107 -0.098 0.006 0.007 0.006 0.008 0.006 29 6.832 1.859 -0.046 1.783 1.749 1.771 -0.110 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.798 1.858 -0.040 1.758 1.739 1.757 -0.100 -0.105 -0.102 0.006 0.007 0.006 0.008 0.007 31 6.791 1.859 -0.040 1.751 1.751 1.740 -0.099 -0.107 -0.097 0.006 0.007 0.006 0.007 0.006 32 6.824 1.859 -0.045 1.773 1.741 1.777 -0.107 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.791 1.859 -0.040 1.751 1.751 1.739 -0.099 -0.107 -0.097 0.006 0.008 0.006 0.007 0.006 34 6.826 1.861 -0.046 1.775 1.743 1.775 -0.108 -0.101 -0.109 0.007 0.008 0.006 0.008 0.007 35 6.801 1.860 -0.042 1.754 1.752 1.750 -0.101 -0.108 -0.099 0.007 0.008 0.005 0.008 0.006 36 6.791 1.859 -0.040 1.740 1.755 1.747 -0.098 -0.107 -0.098 0.006 0.008 0.006 0.007 0.006 49 6.814 1.855 -0.041 1.761 1.753 1.763 -0.102 -0.104 -0.103 0.007 0.008 0.006 0.007 0.006 50 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 51 6.829 1.854 -0.042 1.771 1.761 1.767 -0.106 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.815 1.855 -0.041 1.766 1.751 1.761 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.829 1.854 -0.042 1.771 1.760 1.769 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 6.816 1.855 -0.041 1.766 1.752 1.761 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 55 6.812 1.856 -0.041 1.757 1.757 1.759 -0.101 -0.108 -0.101 0.007 0.008 0.006 0.008 0.007 56 6.825 1.856 -0.043 1.766 1.760 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.812 1.856 -0.041 1.758 1.756 1.760 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.826 1.856 -0.043 1.767 1.760 1.768 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.825 1.856 -0.043 1.767 1.761 1.765 -0.105 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 60 6.831 1.855 -0.043 1.768 1.763 1.772 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.773 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 11.160 0.361 0.222 1.970 1.979 1.969 1.980 1.961 0.009 0.007 0.009 0.006 0.009 0.232 0.231 0.214 14 11.139 0.314 0.257 1.955 1.974 1.965 1.973 1.949 0.010 0.009 0.011 0.010 0.011 0.231 0.237 0.234 15 11.155 0.358 0.221 1.969 1.979 1.969 1.980 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.230 0.215 16 11.139 0.314 0.258 1.954 1.975 1.964 1.973 1.949 0.010 0.009 0.011 0.010 0.011 0.230 0.236 0.235 17 11.149 0.301 0.295 1.979 1.967 1.969 1.982 1.968 0.007 0.007 0.009 0.006 0.004 0.223 0.231 0.201 18 11.148 0.333 0.237 1.957 1.981 1.969 1.976 1.969 0.008 0.006 0.010 0.008 0.009 0.205 0.234 0.245 19 11.146 0.328 0.247 1.949 1.974 1.966 1.976 1.960 0.010 0.009 0.011 0.008 0.010 0.234 0.234 0.229 20 11.153 0.294 0.302 1.971 1.977 1.969 1.970 1.976 0.004 0.007 0.009 0.007 0.006 0.210 0.231 0.220 21 11.146 0.328 0.247 1.949 1.974 1.965 1.976 1.960 0.010 0.009 0.011 0.008 0.010 0.234 0.234 0.229 22 11.153 0.294 0.304 1.973 1.977 1.967 1.969 1.976 0.004 0.007 0.009 0.007 0.006 0.207 0.230 0.222 23 11.133 0.320 0.249 1.955 1.972 1.961 1.974 1.955 0.011 0.009 0.011 0.009 0.011 0.230 0.234 0.231 24 11.163 0.329 0.250 1.965 1.974 1.969 1.976 1.950 0.009 0.008 0.010 0.007 0.009 0.234 0.236 0.236 37 11.200 0.390 0.209 1.976 1.979 1.974 1.979 1.973 0.006 0.005 0.007 0.006 0.006 0.231 0.225 0.234 38 11.187 0.370 0.218 1.974 1.979 1.972 1.979 1.974 0.006 0.005 0.008 0.006 0.006 0.234 0.225 0.232 39 11.164 0.335 0.234 1.975 1.979 1.973 1.979 1.974 0.006 0.005 0.006 0.005 0.006 0.228 0.227 0.230 40 11.196 0.383 0.212 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.231 41 11.166 0.335 0.235 1.975 1.979 1.973 1.979 1.974 0.006 0.005 0.006 0.005 0.006 0.228 0.227 0.231 42 11.197 0.381 0.213 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.236 0.226 0.231 43 11.195 0.387 0.210 1.975 1.979 1.974 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.230 0.223 0.235 44 11.191 0.350 0.233 1.976 1.978 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.235 0.231 0.234 45 11.184 0.349 0.232 1.975 1.979 1.973 1.978 1.976 0.006 0.005 0.007 0.005 0.006 0.228 0.229 0.236 46 11.167 0.330 0.239 1.975 1.978 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.231 0.228 0.230 47 11.194 0.384 0.211 1.974 1.979 1.974 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.230 0.223 0.235 48 11.187 0.343 0.238 1.975 1.979 1.972 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.234 0.232 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 0.227 0.233 62 11.173 0.326 0.241 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.232 0.232 63 11.170 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.230 0.233 64 11.162 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.005 0.231 0.228 0.232 65 11.171 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 0.230 0.233 66 11.159 0.318 0.243 1.976 1.980 1.974 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.226 0.231 67 11.167 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.227 0.229 68 11.178 0.344 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.231 0.231 69 11.176 0.345 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.229 70 11.174 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 0.229 0.231 71 11.176 0.344 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.229 72 11.174 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 0.229 0.231 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007 0.005 0.002 0.003 0.007 0.224 0.201 0.237 115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 0.221 118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008 0.005 0.003 0.006 0.007 0.222 0.201 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 0.504 0.035 0.201 0.233 0.209 0.115 0.073 0.112 0.139 0.104 0.070 0.106 0.141 mulliken: Qtot = 1125.000 cgvc: Finished line minimization 29. Mean atomic displacement = 0.0025 * Maximum dynamic memory allocated = 1442 MB siesta: ============================== Begin CG move = 77 ============================== outcoor: Atomic coordinates (fractional): 0.46427221 0.42773944 0.38020303 1 1 O 0.48279172 0.91218871 0.37795046 1 2 O 0.98730857 0.17010373 0.37582336 1 3 O 0.98239506 0.67190103 0.37956835 1 4 O 0.64790267 0.17000452 0.37586746 1 5 O 0.65356689 0.67218592 0.37996394 1 6 O 0.81728402 0.42128647 0.37794670 1 7 O 0.81720235 0.92337635 0.37613464 1 8 O 0.16841851 0.42875409 0.37878873 1 9 O 0.15251943 0.91201709 0.37751591 1 10 O 0.31762019 0.15914555 0.37975643 1 11 O 0.31700609 0.64898270 0.38006463 1 12 O 0.65110186 0.33785689 0.36802339 2 13 Zn 0.65253433 0.83710423 0.36762221 2 14 Zn 0.98416150 0.33816342 0.36796896 2 15 Zn 0.98205177 0.83741183 0.36770768 2 16 Zn 0.31762599 0.30799455 0.36155736 2 17 Zn 0.31799102 0.82914956 0.36815406 2 18 Zn 0.48455583 0.07831701 0.36775330 2 19 Zn 0.50725618 0.59759415 0.36123858 2 20 Zn 0.15078948 0.07861698 0.36767551 2 21 Zn 0.12952664 0.60505057 0.35958074 2 22 Zn 0.81761419 0.08913195 0.36583375 2 23 Zn 0.81764065 0.58823518 0.36808991 2 24 Zn 0.64854105 0.33166520 0.32453513 1 25 O 0.65047156 0.82823489 0.32363128 1 26 O 0.98639610 0.33201970 0.32446745 1 27 O 0.98453650 0.82821294 0.32380663 1 28 O 0.31764122 0.32924117 0.32142180 1 29 O 0.31766624 0.82854727 0.32490086 1 30 O 0.48313572 0.08067711 0.32343035 1 31 O 0.48257752 0.58183497 0.32113798 1 32 O 0.15218461 0.08068779 0.32337065 1 33 O 0.15019243 0.58359078 0.31984642 1 34 O 0.81760268 0.08126641 0.32235279 1 35 O 0.81513076 0.58040479 0.32382620 1 36 O 0.81754457 0.41226601 0.31015167 2 37 Zn 0.81762854 0.91256239 0.30975200 2 38 Zn 0.14948874 0.41243020 0.30886443 2 39 Zn 0.15076530 0.91269855 0.30996574 2 40 Zn 0.48579620 0.41235342 0.30883151 2 41 Zn 0.48435942 0.91293067 0.30991593 2 42 Zn 0.64985548 0.16369703 0.30931524 2 43 Zn 0.65308704 0.66409952 0.30776409 2 44 Zn 0.31769378 0.16022822 0.30775509 2 45 Zn 0.31785242 0.67037441 0.30736694 2 46 Zn 0.98547412 0.16381309 0.30937068 2 47 Zn 0.97481215 0.66468014 0.30773274 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 0.31456481 0.50079912 0.39107468 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 -7.5720 D Electric field for dipole correction = 0.000000 -0.000000 0.002093 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -117981.2162 -117981.2112 -117981.2873 0.0133 -5.0889 Dipole moment in unit cell = -0.0000 0.0000 -5.8059 D Electric field for dipole correction = 0.000000 -0.000000 0.001605 Ry/Bohr/e siesta: 2 -117981.9805 -117981.2189 -117981.2937 0.1307 -5.1049 Dipole moment in unit cell = -0.0000 0.0000 -7.5447 D Electric field for dipole correction = 0.000000 -0.000000 0.002085 Ry/Bohr/e siesta: 3 -117981.2155 -117981.2115 -117981.2613 0.0129 -5.0914 Dipole moment in unit cell = -0.0000 0.0000 -7.5127 D Electric field for dipole correction = 0.000000 -0.000000 0.002077 Ry/Bohr/e siesta: 4 -117981.2149 -117981.2119 -117981.2873 0.0123 -5.0941 Dipole moment in unit cell = -0.0000 0.0000 -7.5251 D Electric field for dipole correction = 0.000000 -0.000000 0.002080 Ry/Bohr/e siesta: 5 -117981.2150 -117981.2120 -117981.2881 0.0111 -5.0923 Dipole moment in unit cell = -0.0000 0.0000 -7.5103 D Electric field for dipole correction = 0.000000 -0.000000 0.002076 Ry/Bohr/e siesta: 6 -117981.2150 -117981.2130 -117981.2888 0.0073 -5.0918 Dipole moment in unit cell = -0.0000 0.0000 -7.5072 D Electric field for dipole correction = 0.000000 -0.000000 0.002075 Ry/Bohr/e siesta: 7 -117981.2151 -117981.2135 -117981.2895 0.0055 -5.0917 Dipole moment in unit cell = -0.0000 0.0000 -7.5021 D Electric field for dipole correction = 0.000000 -0.000000 0.002074 Ry/Bohr/e siesta: 8 -117981.2150 -117981.2139 -117981.2899 0.0038 -5.0919 Dipole moment in unit cell = -0.0000 0.0000 -7.4990 D Electric field for dipole correction = 0.000000 -0.000000 0.002073 Ry/Bohr/e siesta: 9 -117981.2150 -117981.2144 -117981.2905 0.0017 -5.0920 Dipole moment in unit cell = -0.0000 0.0000 -7.5011 D Electric field for dipole correction = 0.000000 -0.000000 0.002073 Ry/Bohr/e siesta: 10 -117981.2151 -117981.2146 -117981.2907 0.0010 -5.0922 Dipole moment in unit cell = -0.0000 0.0000 -7.5021 D Electric field for dipole correction = 0.000000 -0.000000 0.002074 Ry/Bohr/e siesta: 11 -117981.2150 -117981.2145 -117981.2905 0.0008 -5.0922 Dipole moment in unit cell = -0.0000 0.0000 -7.5051 D Electric field for dipole correction = 0.000000 -0.000000 0.002074 Ry/Bohr/e siesta: 12 -117981.2150 -117981.2147 -117981.2907 0.0005 -5.0924 Dipole moment in unit cell = -0.0000 0.0000 -7.5069 D Electric field for dipole correction = 0.000000 -0.000000 0.002075 Ry/Bohr/e siesta: E_KS(eV) = -117981.2148 siesta: Atomic forces (eV/Ang): 1 -0.000021 -0.004561 -0.004571 2 0.009662 -0.009753 -0.017561 3 -0.007393 0.006259 0.001231 4 -0.003833 0.000661 0.019304 5 -0.002737 0.003024 0.002354 6 0.021120 0.005374 -0.006676 7 0.006941 -0.011865 -0.002354 8 0.009742 0.000885 -0.019312 9 -0.037678 -0.017397 -0.020440 10 -0.006867 0.021334 0.022445 11 0.002942 0.022166 -0.012902 12 0.003950 -0.011525 0.001661 13 -0.006829 -0.000117 -0.004159 14 -0.006747 -0.010854 0.005870 15 -0.004546 -0.000986 -0.001606 16 0.004971 -0.013658 -0.003295 17 0.008206 -0.016963 0.003127 18 0.005316 0.005046 0.009216 19 -0.006143 0.024723 -0.011863 20 -0.020879 -0.010642 -0.013074 21 0.005023 -0.029566 0.001960 22 -0.000428 -0.009292 0.019652 23 0.003107 0.011131 -0.000144 24 0.006981 0.004137 0.002244 25 -0.003531 0.005208 -0.002194 26 -0.004896 -0.010147 0.011234 27 0.001215 -0.001708 -0.000212 28 -0.005953 0.002363 -0.033468 29 0.000584 0.003384 -0.001161 30 0.002412 -0.007315 -0.000550 31 -0.000336 0.001622 -0.008746 32 0.005295 -0.009568 0.004129 33 0.003595 -0.004383 0.000003 34 -0.006369 0.002184 0.004374 35 0.001909 0.000911 0.002434 36 0.004757 -0.015828 0.003368 37 0.000131 0.006820 0.002168 38 0.000164 -0.003432 0.003005 39 -0.000882 0.016285 0.005163 40 0.008892 0.001138 -0.004876 41 -0.000029 0.003439 0.004367 42 -0.001844 -0.009115 -0.000858 43 0.004303 0.002588 0.002399 44 0.004669 0.002792 0.010421 45 0.000656 -0.005290 0.001086 46 0.003206 0.002892 -0.003902 47 -0.005039 0.005894 0.001178 48 -0.000858 -0.004228 -0.003569 49 -0.006624 0.013138 0.549049 50 -0.002353 -0.085663 0.335573 51 0.009804 -0.005352 0.063629 52 0.052421 -0.059395 0.466108 53 0.001931 0.019995 0.086949 54 -0.051263 -0.065907 0.450185 55 -0.050305 0.050183 0.578933 56 0.012137 -0.002159 0.233688 57 0.040102 0.042763 0.505075 58 -0.072097 0.006878 0.100340 59 0.003318 0.004151 0.193648 60 0.034356 0.057155 0.024993 61 -0.010280 0.043644 0.129612 62 -0.005677 -0.058306 -0.040905 63 0.077719 0.019384 0.044499 64 0.007470 -0.017837 -0.010435 65 -0.058940 0.010910 0.054565 66 -0.010102 -0.023649 0.062542 67 -0.017611 -0.029082 -0.093968 68 -0.006739 0.058670 -0.151674 69 -0.025342 -0.080434 -0.074522 70 -0.009861 0.052131 -0.083848 71 0.045281 -0.084472 -0.089089 72 0.021716 0.064611 -0.087612 73 0.000743 -0.002228 -0.052864 74 -0.003569 0.015193 -0.012431 75 -0.007077 0.000777 -0.032881 76 0.000656 0.014079 0.003996 77 0.010741 0.000892 -0.038261 78 0.005597 0.015689 -0.005704 79 0.002938 0.004962 0.020816 80 0.000975 -0.011392 0.015990 81 0.003366 0.013202 -0.008203 82 0.005045 -0.011894 0.014499 83 -0.003569 0.013597 0.001545 84 -0.004042 -0.015714 0.025573 85 -0.004674 0.035097 0.101204 86 -0.001916 0.038805 0.077837 87 -0.002753 0.035990 0.091722 88 -0.004118 0.040910 0.078767 89 0.005384 0.032519 0.107874 90 0.003144 0.037159 0.081770 91 -0.007224 -0.025846 -0.100343 92 -0.001571 -0.011391 -0.108782 93 0.001661 -0.028439 -0.102273 94 0.002360 -0.007913 -0.106066 95 0.004598 -0.028168 -0.110932 96 -0.001359 -0.006316 -0.106544 97 0.000363 0.023320 0.155069 98 0.001169 0.020068 0.159801 99 0.001138 0.022753 0.152458 100 0.000865 0.020934 0.159291 101 -0.000979 0.021790 0.152643 102 -0.000571 0.020631 0.160168 103 0.001914 -0.014975 0.014042 104 0.001848 -0.021161 0.015419 105 -0.002477 -0.014787 0.015027 106 -0.001144 -0.019344 0.014090 107 0.000968 -0.013709 0.016132 108 0.000419 -0.018585 0.017176 109 0.001160 -0.169898 -0.168358 110 0.000554 -0.169683 -0.172063 111 -0.001386 -0.169062 -0.168532 112 -0.000681 -0.169011 -0.171544 113 -0.000842 -0.167978 -0.168436 114 -0.000806 -0.170592 -0.171639 115 -0.001536 0.067766 -0.202139 116 -0.001633 0.071542 -0.203530 117 0.000811 0.067501 -0.201177 118 -0.000053 0.069727 -0.204733 119 0.000418 0.065501 -0.204419 120 -0.000175 0.070845 -0.203262 121 -0.000510 0.067500 -0.342202 122 -0.000333 0.066271 -0.338968 123 -0.000029 0.068469 -0.337083 124 0.000232 0.067216 -0.335837 125 0.000388 0.066919 -0.350147 126 0.000303 0.064923 -0.350320 127 -0.000071 -0.029886 -0.205243 128 -0.000005 -0.030561 -0.207501 129 0.000029 -0.030740 -0.210188 130 -0.000041 -0.031040 -0.209678 131 0.000053 -0.028755 -0.196937 132 -0.000022 -0.028959 -0.195893 133 0.032505 0.047824 0.006175 ---------------------------------------- Tot 0.012149 -0.282229 -1.431794 ---------------------------------------- Max 0.578933 Res 0.095322 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.047824 constrained Stress-tensor-Voigt (kbar): -19.20 -18.77 -9.29 -0.13 -0.48 0.04 (Free)E + p*V (eV/cell) -117929.1738 Target enthalpy (eV/cell) -117981.2908 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 1.816 -0.020 1.732 1.748 1.732 -0.095 -0.084 -0.101 0.007 0.004 0.004 0.006 0.008 2 6.746 1.848 -0.027 1.660 1.904 1.619 -0.077 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 3 6.738 1.847 -0.026 1.643 1.893 1.642 -0.075 -0.136 -0.077 0.006 0.006 0.003 0.006 0.007 4 6.749 1.865 -0.033 1.638 1.861 1.668 -0.078 -0.131 -0.074 0.006 0.007 0.006 0.007 0.006 5 6.738 1.846 -0.026 1.642 1.893 1.643 -0.074 -0.136 -0.077 0.006 0.006 0.003 0.006 0.007 6 6.748 1.864 -0.033 1.632 1.865 1.669 -0.076 -0.131 -0.074 0.006 0.007 0.006 0.006 0.006 7 6.752 1.847 -0.027 1.627 1.910 1.659 -0.075 -0.140 -0.075 0.007 0.006 0.004 0.006 0.006 8 6.738 1.848 -0.025 1.628 1.896 1.648 -0.075 -0.135 -0.075 0.007 0.006 0.004 0.006 0.007 9 6.759 1.814 -0.020 1.735 1.744 1.737 -0.095 -0.083 -0.102 0.006 0.004 0.003 0.006 0.008 10 6.747 1.847 -0.026 1.661 1.905 1.621 -0.078 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.744 1.865 -0.032 1.659 1.870 1.632 -0.071 -0.132 -0.078 0.006 0.006 0.005 0.007 0.007 12 6.772 1.817 -0.023 1.747 1.750 1.740 -0.107 -0.086 -0.095 0.008 0.007 0.004 0.004 0.006 25 6.795 1.858 -0.040 1.759 1.740 1.749 -0.102 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 26 6.789 1.859 -0.039 1.747 1.751 1.742 -0.099 -0.107 -0.098 0.006 0.007 0.006 0.008 0.006 27 6.797 1.858 -0.040 1.759 1.744 1.748 -0.102 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.790 1.859 -0.040 1.748 1.750 1.743 -0.099 -0.107 -0.098 0.006 0.007 0.006 0.008 0.006 29 6.832 1.859 -0.046 1.783 1.749 1.771 -0.110 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.797 1.858 -0.040 1.758 1.738 1.757 -0.100 -0.105 -0.102 0.006 0.007 0.006 0.008 0.006 31 6.791 1.859 -0.040 1.751 1.750 1.740 -0.099 -0.107 -0.097 0.006 0.007 0.006 0.007 0.006 32 6.824 1.859 -0.045 1.773 1.742 1.777 -0.107 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.791 1.859 -0.040 1.751 1.751 1.739 -0.099 -0.107 -0.097 0.006 0.008 0.006 0.007 0.006 34 6.825 1.861 -0.046 1.774 1.743 1.775 -0.108 -0.101 -0.109 0.007 0.008 0.006 0.008 0.007 35 6.801 1.860 -0.042 1.754 1.752 1.750 -0.101 -0.108 -0.099 0.007 0.008 0.005 0.008 0.006 36 6.791 1.859 -0.040 1.740 1.754 1.747 -0.098 -0.107 -0.098 0.006 0.008 0.006 0.007 0.006 49 6.815 1.855 -0.041 1.762 1.753 1.763 -0.103 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 50 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 51 6.829 1.854 -0.042 1.771 1.761 1.767 -0.106 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.815 1.855 -0.041 1.766 1.751 1.761 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.829 1.854 -0.042 1.771 1.760 1.769 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 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 55 6.812 1.856 -0.041 1.757 1.757 1.759 -0.101 -0.108 -0.101 0.007 0.008 0.006 0.008 0.007 56 6.825 1.856 -0.043 1.766 1.760 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.812 1.856 -0.041 1.758 1.756 1.760 -0.102 -0.108 -0.102 0.007 0.008 0.006 0.008 0.007 58 6.826 1.856 -0.043 1.767 1.760 1.768 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.825 1.856 -0.043 1.767 1.761 1.765 -0.105 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 60 6.831 1.855 -0.043 1.768 1.763 1.772 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.160 0.361 0.222 1.970 1.979 1.969 1.980 1.961 0.009 0.007 0.009 0.006 0.009 0.232 0.231 0.213 14 11.140 0.315 0.257 1.955 1.974 1.965 1.972 1.949 0.010 0.009 0.011 0.010 0.011 0.231 0.237 0.234 15 11.155 0.359 0.220 1.970 1.979 1.969 1.980 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.230 0.215 16 11.139 0.313 0.259 1.954 1.975 1.964 1.973 1.949 0.010 0.009 0.011 0.010 0.011 0.231 0.236 0.235 17 11.148 0.300 0.295 1.979 1.967 1.969 1.982 1.968 0.007 0.007 0.009 0.006 0.004 0.223 0.231 0.201 18 11.148 0.333 0.237 1.957 1.981 1.969 1.976 1.969 0.008 0.006 0.010 0.008 0.009 0.205 0.234 0.245 19 11.146 0.328 0.247 1.949 1.974 1.965 1.976 1.960 0.010 0.009 0.011 0.008 0.011 0.234 0.234 0.229 20 11.152 0.294 0.301 1.971 1.977 1.969 1.970 1.976 0.004 0.007 0.009 0.007 0.006 0.210 0.231 0.220 21 11.146 0.328 0.247 1.949 1.974 1.965 1.976 1.960 0.010 0.009 0.011 0.008 0.011 0.234 0.234 0.229 22 11.154 0.295 0.304 1.973 1.977 1.967 1.969 1.976 0.004 0.007 0.009 0.008 0.006 0.207 0.230 0.222 23 11.133 0.319 0.249 1.955 1.972 1.961 1.974 1.955 0.011 0.009 0.011 0.009 0.011 0.230 0.234 0.231 24 11.163 0.329 0.250 1.965 1.974 1.969 1.976 1.950 0.009 0.008 0.010 0.007 0.009 0.234 0.236 0.236 37 11.200 0.390 0.208 1.976 1.979 1.974 1.979 1.973 0.006 0.005 0.007 0.006 0.006 0.231 0.225 0.234 38 11.186 0.369 0.219 1.974 1.979 1.972 1.978 1.974 0.006 0.005 0.008 0.006 0.006 0.234 0.225 0.232 39 11.164 0.335 0.234 1.975 1.979 1.973 1.979 1.974 0.006 0.005 0.006 0.005 0.006 0.228 0.227 0.231 40 11.197 0.384 0.212 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.231 41 11.167 0.336 0.234 1.975 1.979 1.973 1.979 1.975 0.006 0.005 0.006 0.005 0.006 0.228 0.227 0.231 42 11.197 0.381 0.213 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.236 0.226 0.231 43 11.196 0.387 0.210 1.975 1.979 1.974 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.230 0.223 0.235 44 11.191 0.350 0.233 1.976 1.978 1.973 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.235 0.231 0.234 45 11.184 0.349 0.232 1.975 1.979 1.973 1.978 1.976 0.006 0.005 0.007 0.006 0.006 0.228 0.229 0.236 46 11.167 0.331 0.239 1.975 1.978 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.231 0.228 0.230 47 11.194 0.384 0.211 1.974 1.979 1.974 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.230 0.223 0.235 48 11.188 0.343 0.238 1.975 1.979 1.972 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.234 0.232 0.234 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 11.173 0.326 0.241 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.232 0.232 63 11.170 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.230 0.233 64 11.163 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.005 0.231 0.228 0.232 65 11.171 0.329 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.230 0.233 66 11.159 0.318 0.243 1.976 1.980 1.974 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.226 0.231 67 11.167 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.227 0.229 68 11.178 0.344 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.231 0.231 69 11.176 0.345 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.229 70 11.174 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 0.229 0.231 71 11.176 0.344 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.229 72 11.174 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 0.229 0.231 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 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 0.229 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 2.042 0.502 0.035 0.201 0.233 0.209 0.116 0.073 0.112 0.139 0.104 0.070 0.106 0.142 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1444 MB siesta: ============================== Begin CG move = 78 ============================== outcoor: Atomic coordinates (fractional): 0.46427736 0.42773163 0.38020162 1 1 O 0.48279580 0.91218259 0.37795249 1 2 O 0.98732217 0.17011800 0.37583057 1 3 O 0.98237220 0.67188172 0.37954230 1 4 O 0.64787925 0.17000813 0.37586915 1 5 O 0.65354212 0.67218755 0.37998058 1 6 O 0.81728915 0.42127304 0.37794154 1 7 O 0.81720084 0.92338315 0.37612608 1 8 O 0.16839152 0.42875850 0.37878931 1 9 O 0.15255779 0.91203296 0.37748984 1 10 O 0.31762905 0.15913388 0.37976744 1 11 O 0.31696796 0.64899213 0.38007423 1 12 O 0.65109194 0.33785259 0.36802215 2 13 Zn 0.65251723 0.83708588 0.36762796 2 14 Zn 0.98414897 0.33816077 0.36796721 2 15 Zn 0.98206385 0.83740565 0.36771130 2 16 Zn 0.31763912 0.30794699 0.36156315 2 17 Zn 0.31802073 0.82913140 0.36814231 2 18 Zn 0.48454188 0.07832471 0.36774900 2 19 Zn 0.50724133 0.59759672 0.36123299 2 20 Zn 0.15080240 0.07860916 0.36767160 2 21 Zn 0.12951520 0.60495019 0.35958022 2 22 Zn 0.81762348 0.08916457 0.36583230 2 23 Zn 0.81760573 0.58824149 0.36808718 2 24 Zn 0.64851879 0.33168458 0.32453629 1 25 O 0.65047267 0.82823580 0.32364904 1 26 O 0.98638602 0.33204142 0.32446610 1 27 O 0.98452570 0.82820576 0.32379035 1 28 O 0.31764100 0.32924624 0.32142952 1 29 O 0.31767784 0.82851589 0.32489184 1 30 O 0.48314012 0.08069308 0.32342210 1 31 O 0.48258463 0.58182010 0.32113451 1 32 O 0.15218707 0.08069548 0.32336259 1 33 O 0.15017176 0.58356682 0.31984436 1 34 O 0.81760046 0.08130332 0.32234982 1 35 O 0.81511369 0.58040635 0.32382645 1 36 O 0.81752760 0.41228093 0.31016049 2 37 Zn 0.81761905 0.91257231 0.30975998 2 38 Zn 0.14949504 0.41243939 0.30886203 2 39 Zn 0.15077269 0.91270256 0.30996150 2 40 Zn 0.48579361 0.41235948 0.30883038 2 41 Zn 0.48436738 0.91292286 0.30992493 2 42 Zn 0.64985154 0.16371624 0.30931229 2 43 Zn 0.65308213 0.66413989 0.30776978 2 44 Zn 0.31769376 0.16024171 0.30775323 2 45 Zn 0.31784629 0.67038286 0.30736764 2 46 Zn 0.98547077 0.16383534 0.30936989 2 47 Zn 0.97481393 0.66465207 0.30773164 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 0.31462735 0.50086352 0.39108430 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) 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 -117981.2149 -117981.2159 -117981.2919 0.0011 -5.0932 Dipole moment in unit cell = -0.0000 0.0000 -7.9344 D Electric field for dipole correction = 0.000000 -0.000000 0.002193 Ry/Bohr/e siesta: 2 -117981.2342 -117981.2090 -117981.2854 0.0216 -5.0430 Dipole moment in unit cell = -0.0000 0.0000 -7.5092 D Electric field for dipole correction = 0.000000 -0.000000 0.002076 Ry/Bohr/e siesta: 3 -117981.2152 -117981.2157 -117981.2869 0.0008 -5.0914 Dipole moment in unit cell = -0.0000 0.0000 -7.5055 D Electric field for dipole correction = 0.000000 -0.000000 0.002075 Ry/Bohr/e siesta: 4 -117981.2151 -117981.2157 -117981.2916 0.0008 -5.0918 Dipole moment in unit cell = -0.0000 0.0000 -7.5014 D Electric field for dipole correction = 0.000000 -0.000000 0.002073 Ry/Bohr/e siesta: 5 -117981.2150 -117981.2156 -117981.2916 0.0006 -5.0926 Dipole moment in unit cell = -0.0000 0.0000 -7.5005 D Electric field for dipole correction = 0.000000 -0.000000 0.002073 Ry/Bohr/e siesta: 6 -117981.2150 -117981.2155 -117981.2916 0.0005 -5.0929 Dipole moment in unit cell = -0.0000 0.0000 -7.5020 D Electric field for dipole correction = 0.000000 -0.000000 0.002074 Ry/Bohr/e siesta: 7 -117981.2150 -117981.2154 -117981.2915 0.0005 -5.0929 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: E_KS(eV) = -117981.2152 siesta: Atomic forces (eV/Ang): 1 0.000346 -0.001005 -0.002280 2 0.007592 -0.006773 -0.018789 3 -0.006138 0.003174 -0.000660 4 -0.003214 0.001466 0.023362 5 -0.000817 0.002148 0.001675 6 0.018207 0.001386 -0.012552 7 0.004262 -0.009041 -0.002154 8 0.009718 0.001655 -0.018431 9 -0.019332 -0.008646 -0.013312 10 -0.008867 0.016427 0.025116 11 0.001470 0.019103 -0.013092 12 0.009411 -0.002123 -0.003376 13 -0.005625 0.001120 -0.003744 14 -0.003149 -0.006939 0.005516 15 -0.001446 -0.000642 -0.001294 16 0.004381 -0.011394 -0.009904 17 0.005831 -0.008944 0.001158 18 0.001947 0.007310 0.011186 19 -0.004428 0.018509 -0.008070 20 -0.016054 -0.008473 -0.006645 21 0.003534 -0.020275 0.002231 22 0.002237 -0.000185 0.018710 23 0.001413 0.006413 0.000421 24 0.007573 0.001939 0.003272 25 -0.002060 0.003655 -0.001897 26 -0.005168 -0.008731 0.007782 27 0.002117 -0.002208 0.000564 28 -0.003827 0.002623 -0.026790 29 0.001043 0.003533 -0.002863 30 0.000903 -0.001869 0.002970 31 -0.000512 0.000061 -0.006207 32 0.004168 -0.006374 0.005033 33 0.003000 -0.004970 0.001789 34 -0.003394 0.004295 0.004616 35 0.001691 -0.001722 0.003536 36 0.004700 -0.014374 0.004331 37 0.001118 0.004126 -0.000970 38 -0.000269 -0.003432 -0.001922 39 -0.000589 0.009116 0.005827 40 0.007283 0.000320 -0.005164 41 -0.002010 0.001092 0.004053 42 -0.001589 -0.007577 -0.002953 43 0.004703 0.002890 0.002864 44 0.004858 0.000634 0.008577 45 0.000402 -0.004500 0.000451 46 0.003020 -0.005027 -0.007307 47 -0.004270 0.004485 0.000236 48 -0.001998 0.000773 -0.002353 49 -0.006888 0.013274 0.550522 50 -0.002565 -0.085440 0.337260 51 0.009978 -0.005441 0.062762 52 0.052692 -0.059295 0.465032 53 0.001878 0.020101 0.086708 54 -0.051307 -0.066032 0.452200 55 -0.050504 0.050648 0.578408 56 0.011987 -0.002007 0.235432 57 0.040166 0.043018 0.504770 58 -0.071882 0.006451 0.099687 59 0.003433 0.004452 0.192968 60 0.034235 0.057051 0.025264 61 -0.010307 0.043288 0.129828 62 -0.005684 -0.058474 -0.040569 63 0.077833 0.018961 0.044741 64 0.007537 -0.017602 -0.010294 65 -0.059026 0.010872 0.054513 66 -0.010173 -0.023451 0.062452 67 -0.017587 -0.029165 -0.094221 68 -0.006422 0.058764 -0.151594 69 -0.025809 -0.080372 -0.074325 70 -0.010233 0.052133 -0.083408 71 0.045706 -0.084329 -0.089059 72 0.021761 0.064923 -0.087250 73 0.000723 -0.002178 -0.053036 74 -0.003656 0.015185 -0.012622 75 -0.007086 0.000814 -0.032998 76 0.000687 0.014031 0.003966 77 0.010763 0.000928 -0.038408 78 0.005653 0.015577 -0.005844 79 0.002915 0.004996 0.020771 80 0.001038 -0.011415 0.015781 81 0.003418 0.013218 -0.008341 82 0.005041 -0.011882 0.014301 83 -0.003638 0.013630 0.001417 84 -0.004068 -0.015742 0.025291 85 -0.004696 0.035085 0.101242 86 -0.001932 0.038844 0.077917 87 -0.002742 0.035963 0.091733 88 -0.004133 0.040965 0.078796 89 0.005392 0.032509 0.107896 90 0.003175 0.037221 0.081788 91 -0.007259 -0.025848 -0.100346 92 -0.001577 -0.011426 -0.108717 93 0.001672 -0.028427 -0.102227 94 0.002346 -0.007940 -0.106001 95 0.004621 -0.028162 -0.110938 96 -0.001335 -0.006337 -0.106488 97 0.000352 0.023349 0.155062 98 0.001175 0.020054 0.159800 99 0.001147 0.022782 0.152449 100 0.000870 0.020920 0.159278 101 -0.000985 0.021801 0.152641 102 -0.000586 0.020612 0.160139 103 0.001928 -0.014979 0.014050 104 0.001844 -0.021158 0.015390 105 -0.002486 -0.014784 0.015028 106 -0.001142 -0.019347 0.014058 107 0.000974 -0.013706 0.016146 108 0.000418 -0.018580 0.017149 109 0.001164 -0.169910 -0.168382 110 0.000558 -0.169676 -0.172090 111 -0.001390 -0.169067 -0.168552 112 -0.000681 -0.169000 -0.171573 113 -0.000844 -0.167987 -0.168457 114 -0.000811 -0.170581 -0.171658 115 -0.001542 0.067767 -0.202154 116 -0.001638 0.071547 -0.203529 117 0.000813 0.067500 -0.201189 118 -0.000051 0.069727 -0.204731 119 0.000421 0.065498 -0.204443 120 -0.000172 0.070849 -0.203266 121 -0.000507 0.067480 -0.342308 122 -0.000341 0.066249 -0.339075 123 -0.000025 0.068444 -0.337187 124 0.000235 0.067187 -0.335952 125 0.000385 0.066900 -0.350248 126 0.000295 0.064897 -0.350437 127 -0.000072 -0.029869 -0.205121 128 -0.000005 -0.030543 -0.207379 129 0.000030 -0.030724 -0.210065 130 -0.000040 -0.031022 -0.209555 131 0.000053 -0.028738 -0.196815 132 -0.000022 -0.028940 -0.195770 133 0.009645 0.018490 -0.003624 ---------------------------------------- Tot 0.015282 -0.281596 -1.433061 ---------------------------------------- Max 0.578408 Res 0.095265 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.026790 constrained Stress-tensor-Voigt (kbar): -19.19 -18.78 -9.28 -0.13 -0.47 0.04 (Free)E + p*V (eV/cell) -117929.1797 Target enthalpy (eV/cell) -117981.2913 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 1.816 -0.020 1.732 1.748 1.732 -0.095 -0.084 -0.101 0.007 0.004 0.004 0.006 0.008 2 6.746 1.848 -0.027 1.659 1.905 1.619 -0.077 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 3 6.738 1.847 -0.026 1.642 1.893 1.642 -0.075 -0.136 -0.077 0.006 0.006 0.003 0.006 0.007 4 6.749 1.865 -0.033 1.638 1.862 1.668 -0.078 -0.131 -0.074 0.006 0.007 0.006 0.007 0.006 5 6.738 1.846 -0.026 1.642 1.893 1.643 -0.074 -0.136 -0.077 0.006 0.006 0.003 0.006 0.007 6 6.747 1.864 -0.033 1.632 1.865 1.669 -0.076 -0.131 -0.074 0.006 0.007 0.006 0.006 0.006 7 6.752 1.847 -0.027 1.627 1.910 1.659 -0.075 -0.140 -0.075 0.007 0.006 0.004 0.006 0.006 8 6.738 1.848 -0.025 1.628 1.896 1.648 -0.075 -0.135 -0.075 0.007 0.006 0.004 0.006 0.007 9 6.759 1.814 -0.020 1.735 1.744 1.737 -0.095 -0.083 -0.102 0.006 0.004 0.003 0.006 0.008 10 6.747 1.847 -0.026 1.661 1.905 1.621 -0.078 -0.138 -0.073 0.007 0.006 0.004 0.006 0.006 11 6.744 1.865 -0.032 1.659 1.870 1.632 -0.071 -0.132 -0.078 0.006 0.006 0.005 0.007 0.007 12 6.772 1.817 -0.023 1.747 1.750 1.740 -0.107 -0.086 -0.095 0.008 0.007 0.004 0.004 0.006 25 6.795 1.858 -0.040 1.759 1.740 1.749 -0.102 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 26 6.789 1.859 -0.039 1.747 1.751 1.742 -0.099 -0.107 -0.098 0.006 0.007 0.006 0.008 0.006 27 6.797 1.858 -0.040 1.759 1.744 1.748 -0.102 -0.105 -0.098 0.006 0.007 0.006 0.007 0.006 28 6.790 1.859 -0.040 1.748 1.750 1.743 -0.099 -0.107 -0.098 0.006 0.007 0.006 0.008 0.006 29 6.832 1.859 -0.046 1.783 1.749 1.771 -0.110 -0.103 -0.106 0.007 0.008 0.006 0.008 0.007 30 6.797 1.858 -0.040 1.758 1.738 1.757 -0.100 -0.105 -0.102 0.006 0.007 0.006 0.008 0.006 31 6.791 1.859 -0.040 1.751 1.750 1.740 -0.099 -0.107 -0.097 0.006 0.007 0.006 0.007 0.006 32 6.824 1.859 -0.045 1.773 1.742 1.777 -0.107 -0.101 -0.108 0.007 0.008 0.006 0.008 0.007 33 6.791 1.859 -0.040 1.751 1.751 1.739 -0.099 -0.107 -0.097 0.006 0.008 0.006 0.007 0.006 34 6.826 1.861 -0.046 1.774 1.743 1.775 -0.108 -0.101 -0.109 0.007 0.008 0.006 0.008 0.007 35 6.801 1.860 -0.042 1.754 1.752 1.750 -0.101 -0.108 -0.099 0.007 0.008 0.005 0.008 0.006 36 6.791 1.859 -0.040 1.740 1.754 1.747 -0.098 -0.107 -0.098 0.006 0.008 0.006 0.007 0.006 49 6.815 1.855 -0.041 1.762 1.753 1.763 -0.103 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 50 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 51 6.829 1.854 -0.042 1.771 1.761 1.767 -0.106 -0.105 -0.106 0.007 0.008 0.006 0.008 0.007 52 6.815 1.855 -0.041 1.766 1.751 1.761 -0.104 -0.104 -0.103 0.007 0.008 0.006 0.008 0.006 53 6.829 1.854 -0.042 1.771 1.760 1.769 -0.106 -0.104 -0.106 0.007 0.008 0.006 0.008 0.007 54 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 55 6.812 1.856 -0.041 1.757 1.757 1.759 -0.101 -0.108 -0.101 0.007 0.008 0.006 0.008 0.007 56 6.825 1.856 -0.043 1.766 1.760 1.767 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 57 6.812 1.856 -0.041 1.758 1.756 1.760 -0.102 -0.108 -0.101 0.007 0.008 0.006 0.008 0.007 58 6.826 1.856 -0.043 1.767 1.760 1.768 -0.105 -0.107 -0.105 0.007 0.008 0.006 0.008 0.007 59 6.825 1.856 -0.043 1.767 1.761 1.765 -0.105 -0.107 -0.104 0.007 0.008 0.006 0.008 0.007 60 6.831 1.855 -0.043 1.768 1.763 1.772 -0.106 -0.107 -0.106 0.007 0.008 0.006 0.008 0.007 73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 74 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105 0.006 0.008 0.006 0.009 0.007 78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105 0.007 0.008 0.006 0.009 0.007 79 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 80 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 81 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 82 6.817 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 83 6.817 1.855 -0.042 1.765 1.749 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 84 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105 0.007 0.008 0.005 0.007 0.006 97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113 0.007 0.007 0.007 0.009 0.007 103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102 0.006 0.008 0.005 0.006 0.006 121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066 0.004 0.004 0.011 0.004 0.005 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 13 11.160 0.361 0.222 1.970 1.979 1.969 1.980 1.961 0.009 0.007 0.009 0.006 0.009 0.232 0.231 0.213 14 11.139 0.315 0.257 1.955 1.974 1.965 1.972 1.949 0.010 0.009 0.011 0.010 0.011 0.231 0.237 0.234 15 11.155 0.359 0.220 1.970 1.979 1.969 1.980 1.961 0.009 0.007 0.009 0.006 0.009 0.231 0.230 0.215 16 11.139 0.313 0.259 1.954 1.975 1.964 1.973 1.949 0.010 0.009 0.011 0.010 0.011 0.231 0.236 0.235 17 11.148 0.300 0.295 1.979 1.967 1.969 1.982 1.968 0.007 0.007 0.009 0.006 0.004 0.223 0.231 0.201 18 11.148 0.333 0.237 1.957 1.981 1.969 1.976 1.969 0.008 0.006 0.010 0.008 0.009 0.205 0.234 0.245 19 11.146 0.328 0.247 1.949 1.974 1.965 1.976 1.960 0.010 0.009 0.011 0.008 0.010 0.234 0.234 0.229 20 11.152 0.294 0.301 1.971 1.977 1.969 1.970 1.976 0.004 0.007 0.009 0.007 0.006 0.210 0.231 0.220 21 11.146 0.328 0.247 1.949 1.974 1.965 1.976 1.960 0.010 0.009 0.011 0.008 0.010 0.234 0.234 0.229 22 11.154 0.295 0.304 1.973 1.977 1.967 1.969 1.976 0.004 0.007 0.009 0.008 0.006 0.207 0.230 0.222 23 11.133 0.319 0.249 1.955 1.972 1.961 1.974 1.955 0.011 0.009 0.011 0.009 0.011 0.230 0.234 0.231 24 11.163 0.329 0.250 1.965 1.974 1.969 1.976 1.950 0.009 0.008 0.010 0.007 0.009 0.234 0.236 0.236 37 11.200 0.390 0.208 1.976 1.979 1.974 1.979 1.973 0.006 0.005 0.007 0.006 0.006 0.231 0.225 0.234 38 11.187 0.369 0.219 1.974 1.979 1.972 1.978 1.974 0.006 0.005 0.008 0.006 0.006 0.234 0.225 0.232 39 11.164 0.335 0.234 1.975 1.979 1.973 1.979 1.974 0.006 0.005 0.006 0.005 0.006 0.228 0.227 0.230 40 11.197 0.384 0.212 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.235 0.225 0.231 41 11.166 0.336 0.234 1.975 1.979 1.973 1.979 1.974 0.006 0.005 0.006 0.005 0.006 0.228 0.227 0.231 42 11.197 0.381 0.213 1.974 1.979 1.973 1.978 1.975 0.006 0.005 0.008 0.005 0.006 0.236 0.226 0.231 43 11.196 0.387 0.210 1.975 1.979 1.974 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.230 0.223 0.235 44 11.191 0.350 0.233 1.976 1.978 1.973 1.978 1.975 0.006 0.005 0.007 0.005 0.006 0.235 0.231 0.234 45 11.184 0.349 0.232 1.975 1.979 1.973 1.978 1.976 0.006 0.005 0.007 0.006 0.006 0.228 0.229 0.236 46 11.167 0.331 0.239 1.975 1.978 1.973 1.979 1.976 0.005 0.005 0.007 0.005 0.005 0.231 0.228 0.230 47 11.194 0.384 0.211 1.974 1.979 1.974 1.978 1.975 0.006 0.005 0.008 0.006 0.006 0.230 0.223 0.235 48 11.188 0.343 0.238 1.975 1.978 1.972 1.978 1.974 0.006 0.005 0.007 0.005 0.006 0.234 0.232 0.234 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 11.173 0.326 0.241 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.232 0.232 0.232 63 11.170 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.230 0.233 64 11.162 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005 0.005 0.006 0.004 0.005 0.231 0.228 0.232 65 11.171 0.329 0.239 1.975 1.980 1.973 1.980 1.976 0.005 0.005 0.006 0.005 0.006 0.231 0.230 0.233 66 11.159 0.318 0.243 1.976 1.980 1.974 1.980 1.975 0.005 0.005 0.006 0.005 0.005 0.230 0.226 0.231 67 11.167 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.230 0.227 0.229 68 11.178 0.344 0.231 1.976 1.980 1.974 1.979 1.976 0.005 0.005 0.007 0.005 0.006 0.231 0.231 0.231 69 11.176 0.345 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.229 0.229 70 11.174 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 0.229 0.231 71 11.176 0.344 0.229 1.976 1.980 1.974 1.979 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.230 0.229 72 11.174 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 0.229 0.231 85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.233 0.232 86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.233 0.232 87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005 0.004 0.005 0.004 0.006 0.231 0.232 0.232 90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006 0.004 0.005 0.004 0.006 0.231 0.232 0.232 91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.229 0.228 93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005 0.005 0.008 0.006 0.005 0.228 0.228 0.228 95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005 0.005 0.008 0.006 0.005 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 0.229 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 2.042 0.503 0.035 0.201 0.233 0.209 0.116 0.073 0.112 0.139 0.104 0.070 0.106 0.142 mulliken: Qtot = 1125.000 * Maximum dynamic memory allocated = 1444 MB outcoor: Relaxed atomic coordinates (fractional): 0.46427736 0.42773163 0.38020162 1 1 O 0.48279580 0.91218259 0.37795249 1 2 O 0.98732217 0.17011800 0.37583057 1 3 O 0.98237220 0.67188172 0.37954230 1 4 O 0.64787925 0.17000813 0.37586915 1 5 O 0.65354212 0.67218755 0.37998058 1 6 O 0.81728915 0.42127304 0.37794154 1 7 O 0.81720084 0.92338315 0.37612608 1 8 O 0.16839152 0.42875850 0.37878931 1 9 O 0.15255779 0.91203296 0.37748984 1 10 O 0.31762905 0.15913388 0.37976744 1 11 O 0.31696796 0.64899213 0.38007423 1 12 O 0.65109194 0.33785259 0.36802215 2 13 Zn 0.65251723 0.83708588 0.36762796 2 14 Zn 0.98414897 0.33816077 0.36796721 2 15 Zn 0.98206385 0.83740565 0.36771130 2 16 Zn 0.31763912 0.30794699 0.36156315 2 17 Zn 0.31802073 0.82913140 0.36814231 2 18 Zn 0.48454188 0.07832471 0.36774900 2 19 Zn 0.50724133 0.59759672 0.36123299 2 20 Zn 0.15080240 0.07860916 0.36767160 2 21 Zn 0.12951520 0.60495019 0.35958022 2 22 Zn 0.81762348 0.08916457 0.36583230 2 23 Zn 0.81760573 0.58824149 0.36808718 2 24 Zn 0.64851879 0.33168458 0.32453629 1 25 O 0.65047267 0.82823580 0.32364904 1 26 O 0.98638602 0.33204142 0.32446610 1 27 O 0.98452570 0.82820576 0.32379035 1 28 O 0.31764100 0.32924624 0.32142952 1 29 O 0.31767784 0.82851589 0.32489184 1 30 O 0.48314012 0.08069308 0.32342210 1 31 O 0.48258463 0.58182010 0.32113451 1 32 O 0.15218707 0.08069548 0.32336259 1 33 O 0.15017176 0.58356682 0.31984436 1 34 O 0.81760046 0.08130332 0.32234982 1 35 O 0.81511369 0.58040635 0.32382645 1 36 O 0.81752760 0.41228093 0.31016049 2 37 Zn 0.81761905 0.91257231 0.30975998 2 38 Zn 0.14949504 0.41243939 0.30886203 2 39 Zn 0.15077269 0.91270256 0.30996150 2 40 Zn 0.48579361 0.41235948 0.30883038 2 41 Zn 0.48436738 0.91292286 0.30992493 2 42 Zn 0.64985154 0.16371624 0.30931229 2 43 Zn 0.65308213 0.66413989 0.30776978 2 44 Zn 0.31769376 0.16024171 0.30775323 2 45 Zn 0.31784629 0.67038286 0.30736764 2 46 Zn 0.98547077 0.16383534 0.30936989 2 47 Zn 0.97481393 0.66465207 0.30773164 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 0.31462735 0.50086352 0.39108430 4 133 Al coxmol: Writing XMOL coordinates into file pos-5.xyz coceri: Writing CERIUS coordinates into file pos-5.xtl Writing WFSX for COOP/COHP in pos-5.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 = -11996.941745 siesta: Eions = 140156.437305 siesta: Ena = 12218.140162 siesta: Ekin = 113803.316155 siesta: Enl = -83795.858631 siesta: DEna = -247.196275 siesta: DUscf = 52.848916 siesta: DUext = 0.083330 siesta: Exc = -19856.111545 siesta: eta*DQ = 0.000000 siesta: Emadel = 0.000000 siesta: Emeta = 0.000000 siesta: Emolmec = 0.000000 siesta: Ekinion = 0.000000 siesta: Eharris = -117981.215045 siesta: Etot = -117981.215193 siesta: FreeEng = -117981.291273 siesta: Final energy (eV): siesta: Band Struct. = -11996.941745 siesta: Kinetic = 113803.316155 siesta: Hartree = 2164659.950506 siesta: Ext. field = 0.083330 siesta: Exch.-corr. = -19856.111545 siesta: Ion-electron =-4429410.899234 siesta: Ion-ion = 2052822.445596 siesta: Ekinion = 0.000000 siesta: Total = -117981.215193 siesta: Atomic forces (eV/Ang): siesta: 1 0.000346 -0.001005 -0.002280 siesta: 2 0.007592 -0.006773 -0.018789 siesta: 3 -0.006138 0.003174 -0.000660 siesta: 4 -0.003214 0.001466 0.023362 siesta: 5 -0.000817 0.002148 0.001675 siesta: 6 0.018207 0.001386 -0.012552 siesta: 7 0.004262 -0.009041 -0.002154 siesta: 8 0.009718 0.001655 -0.018431 siesta: 9 -0.019332 -0.008646 -0.013312 siesta: 10 -0.008867 0.016427 0.025116 siesta: 11 0.001470 0.019103 -0.013092 siesta: 12 0.009411 -0.002123 -0.003376 siesta: 13 -0.005625 0.001120 -0.003744 siesta: 14 -0.003149 -0.006939 0.005516 siesta: 15 -0.001446 -0.000642 -0.001294 siesta: 16 0.004381 -0.011394 -0.009904 siesta: 17 0.005831 -0.008944 0.001158 siesta: 18 0.001947 0.007310 0.011186 siesta: 19 -0.004428 0.018509 -0.008070 siesta: 20 -0.016054 -0.008473 -0.006645 siesta: 21 0.003534 -0.020275 0.002231 siesta: 22 0.002237 -0.000185 0.018710 siesta: 23 0.001413 0.006413 0.000421 siesta: 24 0.007573 0.001939 0.003272 siesta: 25 -0.002060 0.003655 -0.001897 siesta: 26 -0.005168 -0.008731 0.007782 siesta: 27 0.002117 -0.002208 0.000564 siesta: 28 -0.003827 0.002623 -0.026790 siesta: 29 0.001043 0.003533 -0.002863 siesta: 30 0.000903 -0.001869 0.002970 siesta: 31 -0.000512 0.000061 -0.006207 siesta: 32 0.004168 -0.006374 0.005033 siesta: 33 0.003000 -0.004970 0.001789 siesta: 34 -0.003394 0.004295 0.004616 siesta: 35 0.001691 -0.001722 0.003536 siesta: 36 0.004700 -0.014374 0.004331 siesta: 37 0.001118 0.004126 -0.000970 siesta: 38 -0.000269 -0.003432 -0.001922 siesta: 39 -0.000589 0.009116 0.005827 siesta: 40 0.007283 0.000320 -0.005164 siesta: 41 -0.002010 0.001092 0.004053 siesta: 42 -0.001589 -0.007577 -0.002953 siesta: 43 0.004703 0.002890 0.002864 siesta: 44 0.004858 0.000634 0.008577 siesta: 45 0.000402 -0.004500 0.000451 siesta: 46 0.003020 -0.005027 -0.007307 siesta: 47 -0.004270 0.004485 0.000236 siesta: 48 -0.001998 0.000773 -0.002353 siesta: 49 -0.006888 0.013274 0.550522 siesta: 50 -0.002565 -0.085440 0.337260 siesta: 51 0.009978 -0.005441 0.062762 siesta: 52 0.052692 -0.059295 0.465032 siesta: 53 0.001878 0.020101 0.086708 siesta: 54 -0.051307 -0.066032 0.452200 siesta: 55 -0.050504 0.050648 0.578408 siesta: 56 0.011987 -0.002007 0.235432 siesta: 57 0.040166 0.043018 0.504770 siesta: 58 -0.071882 0.006451 0.099687 siesta: 59 0.003433 0.004452 0.192968 siesta: 60 0.034235 0.057051 0.025264 siesta: 61 -0.010307 0.043288 0.129828 siesta: 62 -0.005684 -0.058474 -0.040569 siesta: 63 0.077833 0.018961 0.044741 siesta: 64 0.007537 -0.017602 -0.010294 siesta: 65 -0.059026 0.010872 0.054513 siesta: 66 -0.010173 -0.023451 0.062452 siesta: 67 -0.017587 -0.029165 -0.094221 siesta: 68 -0.006422 0.058764 -0.151594 siesta: 69 -0.025809 -0.080372 -0.074325 siesta: 70 -0.010233 0.052133 -0.083408 siesta: 71 0.045706 -0.084329 -0.089059 siesta: 72 0.021761 0.064923 -0.087250 siesta: 73 0.000723 -0.002178 -0.053036 siesta: 74 -0.003656 0.015185 -0.012622 siesta: 75 -0.007086 0.000814 -0.032998 siesta: 76 0.000687 0.014031 0.003966 siesta: 77 0.010763 0.000928 -0.038408 siesta: 78 0.005653 0.015577 -0.005844 siesta: 79 0.002915 0.004996 0.020771 siesta: 80 0.001038 -0.011415 0.015781 siesta: 81 0.003418 0.013218 -0.008341 siesta: 82 0.005041 -0.011882 0.014301 siesta: 83 -0.003638 0.013630 0.001417 siesta: 84 -0.004068 -0.015742 0.025291 siesta: 85 -0.004696 0.035085 0.101242 siesta: 86 -0.001932 0.038844 0.077917 siesta: 87 -0.002742 0.035963 0.091733 siesta: 88 -0.004133 0.040965 0.078796 siesta: 89 0.005392 0.032509 0.107896 siesta: 90 0.003175 0.037221 0.081788 siesta: 91 -0.007259 -0.025848 -0.100346 siesta: 92 -0.001577 -0.011426 -0.108717 siesta: 93 0.001672 -0.028427 -0.102227 siesta: 94 0.002346 -0.007940 -0.106001 siesta: 95 0.004621 -0.028162 -0.110938 siesta: 96 -0.001335 -0.006337 -0.106488 siesta: 97 0.000352 0.023349 0.155062 siesta: 98 0.001175 0.020054 0.159800 siesta: 99 0.001147 0.022782 0.152449 siesta: 100 0.000870 0.020920 0.159278 siesta: 101 -0.000985 0.021801 0.152641 siesta: 102 -0.000586 0.020612 0.160139 siesta: 103 0.001928 -0.014979 0.014050 siesta: 104 0.001844 -0.021158 0.015390 siesta: 105 -0.002486 -0.014784 0.015028 siesta: 106 -0.001142 -0.019347 0.014058 siesta: 107 0.000974 -0.013706 0.016146 siesta: 108 0.000418 -0.018580 0.017149 siesta: 109 0.001164 -0.169910 -0.168382 siesta: 110 0.000558 -0.169676 -0.172090 siesta: 111 -0.001390 -0.169067 -0.168552 siesta: 112 -0.000681 -0.169000 -0.171573 siesta: 113 -0.000844 -0.167987 -0.168457 siesta: 114 -0.000811 -0.170581 -0.171658 siesta: 115 -0.001542 0.067767 -0.202154 siesta: 116 -0.001638 0.071547 -0.203529 siesta: 117 0.000813 0.067500 -0.201189 siesta: 118 -0.000051 0.069727 -0.204731 siesta: 119 0.000421 0.065498 -0.204443 siesta: 120 -0.000172 0.070849 -0.203266 siesta: 121 -0.000507 0.067480 -0.342308 siesta: 122 -0.000341 0.066249 -0.339075 siesta: 123 -0.000025 0.068444 -0.337187 siesta: 124 0.000235 0.067187 -0.335952 siesta: 125 0.000385 0.066900 -0.350248 siesta: 126 0.000295 0.064897 -0.350437 siesta: 127 -0.000072 -0.029869 -0.205121 siesta: 128 -0.000005 -0.030543 -0.207379 siesta: 129 0.000030 -0.030724 -0.210065 siesta: 130 -0.000040 -0.031022 -0.209555 siesta: 131 0.000053 -0.028738 -0.196815 siesta: 132 -0.000022 -0.028940 -0.195770 siesta: 133 0.009645 0.018490 -0.003624 siesta: ---------------------------------------- siesta: Tot 0.015282 -0.281596 -1.433061 siesta: Stress tensor (static) (eV/Ang**3): siesta: -0.011979 -0.000078 0.000026 siesta: -0.000078 -0.011719 -0.000295 siesta: 0.000025 -0.000295 -0.005793 siesta: Cell volume = 5301.144543 Ang**3 siesta: Pressure (static): siesta: Solid Molecule Units siesta: 0.00010706 0.00008464 Ry/Bohr**3 siesta: 0.00983025 0.00777165 eV/Ang**3 siesta: 15.74997424 12.45169716 kBar (Free)E+ p_basis*V_orbitals = -117927.575363 (Free)Eharris+ p_basis*V_orbitals = -117927.574983 siesta: Electric dipole (a.u.) = -0.000000 0.000000 -2.952580 siesta: Electric dipole (Debye) = -0.000000 0.000000 -7.504714 Hirshfeld Net Atomic Populations: Atom # Qatom Species 1 -0.329 O 2 -0.342 O 3 -0.344 O 4 -0.351 O 5 -0.344 O 6 -0.351 O 7 -0.357 O 8 -0.331 O 9 -0.330 O 10 -0.343 O 11 -0.350 O 12 -0.321 O 13 0.404 Zn 14 0.374 Zn 15 0.403 Zn 16 0.374 Zn 17 0.374 Zn 18 0.399 Zn 19 0.376 Zn 20 0.371 Zn 21 0.376 Zn 22 0.372 Zn 23 0.383 Zn 24 0.358 Zn 25 -0.343 O 26 -0.340 O 27 -0.343 O 28 -0.340 O 29 -0.334 O 30 -0.341 O 31 -0.341 O 32 -0.336 O 33 -0.341 O 34 -0.335 O 35 -0.334 O 36 -0.342 O 37 0.342 Zn 38 0.343 Zn 39 0.340 Zn 40 0.343 Zn 41 0.339 Zn 42 0.342 Zn 43 0.348 Zn 44 0.341 Zn 45 0.343 Zn 46 0.340 Zn 47 0.348 Zn 48 0.341 Zn 49 -0.342 O 50 -0.340 O 51 -0.341 O 52 -0.341 O 53 -0.340 O 54 -0.341 O 55 -0.342 O 56 -0.338 O 57 -0.342 O 58 -0.338 O 59 -0.338 O 60 -0.337 O 61 0.337 Zn 62 0.337 Zn 63 0.337 Zn 64 0.341 Zn 65 0.337 Zn 66 0.342 Zn 67 0.346 Zn 68 0.342 Zn 69 0.342 Zn 70 0.344 Zn 71 0.342 Zn 72 0.344 Zn 73 -0.340 O 74 -0.340 O 75 -0.340 O 76 -0.341 O 77 -0.340 O 78 -0.340 O 79 -0.343 O 80 -0.343 O 81 -0.343 O 82 -0.342 O 83 -0.343 O 84 -0.342 O 85 0.328 Zn 86 0.328 Zn 87 0.328 Zn 88 0.328 Zn 89 0.328 Zn 90 0.328 Zn 91 0.358 Zn 92 0.358 Zn 93 0.358 Zn 94 0.358 Zn 95 0.358 Zn 96 0.358 Zn 97 -0.354 O 98 -0.354 O 99 -0.354 O 100 -0.354 O 101 -0.354 O 102 -0.354 O 103 -0.350 O 104 -0.350 O 105 -0.350 O 106 -0.350 O 107 -0.350 O 108 -0.350 O 109 0.357 Zn 110 0.357 Zn 111 0.357 Zn 112 0.357 Zn 113 0.357 Zn 114 0.357 Zn 115 0.376 Zn 116 0.376 Zn 117 0.376 Zn 118 0.376 Zn 119 0.376 Zn 120 0.376 Zn 121 -0.296 O 122 -0.296 O 123 -0.296 O 124 -0.296 O 125 -0.296 O 126 -0.296 O 127 0.086 H 128 0.086 H 129 0.086 H 130 0.086 H 131 0.086 H 132 0.086 H 133 0.545 Al Voronoi Net Atomic Populations: Atom # Qatom Species 1 -0.403 O 2 -0.403 O 3 -0.404 O 4 -0.417 O 5 -0.404 O 6 -0.417 O 7 -0.422 O 8 -0.386 O 9 -0.404 O 10 -0.403 O 11 -0.415 O 12 -0.394 O 13 0.470 Zn 14 0.442 Zn 15 0.469 Zn 16 0.441 Zn 17 0.447 Zn 18 0.462 Zn 19 0.444 Zn 20 0.443 Zn 21 0.445 Zn 22 0.445 Zn 23 0.450 Zn 24 0.428 Zn 25 -0.415 O 26 -0.409 O 27 -0.415 O 28 -0.409 O 29 -0.404 O 30 -0.411 O 31 -0.413 O 32 -0.407 O 33 -0.413 O 34 -0.406 O 35 -0.403 O 36 -0.413 O 37 0.417 Zn 38 0.416 Zn 39 0.412 Zn 40 0.417 Zn 41 0.411 Zn 42 0.416 Zn 43 0.422 Zn 44 0.415 Zn 45 0.416 Zn 46 0.413 Zn 47 0.422 Zn 48 0.412 Zn 49 -0.413 O 50 -0.411 O 51 -0.412 O 52 -0.412 O 53 -0.411 O 54 -0.411 O 55 -0.413 O 56 -0.406 O 57 -0.414 O 58 -0.407 O 59 -0.406 O 60 -0.408 O 61 0.411 Zn 62 0.410 Zn 63 0.410 Zn 64 0.411 Zn 65 0.410 Zn 66 0.413 Zn 67 0.416 Zn 68 0.413 Zn 69 0.413 Zn 70 0.415 Zn 71 0.413 Zn 72 0.415 Zn 73 -0.412 O 74 -0.412 O 75 -0.412 O 76 -0.412 O 77 -0.412 O 78 -0.412 O 79 -0.414 O 80 -0.414 O 81 -0.414 O 82 -0.414 O 83 -0.414 O 84 -0.414 O 85 0.398 Zn 86 0.398 Zn 87 0.397 Zn 88 0.397 Zn 89 0.397 Zn 90 0.397 Zn 91 0.432 Zn 92 0.432 Zn 93 0.431 Zn 94 0.432 Zn 95 0.431 Zn 96 0.431 Zn 97 -0.428 O 98 -0.428 O 99 -0.428 O 100 -0.428 O 101 -0.428 O 102 -0.428 O 103 -0.427 O 104 -0.427 O 105 -0.427 O 106 -0.427 O 107 -0.427 O 108 -0.427 O 109 0.427 Zn 110 0.427 Zn 111 0.427 Zn 112 0.427 Zn 113 0.427 Zn 114 0.427 Zn 115 0.449 Zn 116 0.449 Zn 117 0.449 Zn 118 0.449 Zn 119 0.449 Zn 120 0.449 Zn 121 -0.298 O 122 -0.298 O 123 -0.298 O 124 -0.298 O 125 -0.298 O 126 -0.298 O 127 0.062 H 128 0.063 H 129 0.062 H 130 0.062 H 131 0.062 H 132 0.062 H 133 0.665 Al 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 * Maximum dynamic memory allocated : Node 0 = 1444 MB * Maximum memory occured during init_pulay_arrrays timer: CPU execution times: timer: Routine Calls Time/call Tot.time % timer: siesta 1 433610.745 433610.745 100.00 timer: Setup 1 0.323 0.323 0.00 timer: bands 1 0.000 0.000 0.00 timer: writewave 2 64.985 129.970 0.03 timer: KSV_init 1 0.000 0.000 0.00 timer: IterMD 79 5460.985 431417.797 99.49 timer: hsparse 79 0.697 55.039 0.01 timer: overlap 79 0.298 23.533 0.01 timer: IterSCF 1894 225.710 427494.424 98.59 timer: kinefsm 158 0.302 47.674 0.01 timer: nlefsm 158 1.851 292.535 0.07 timer: DHSCF 1974 27.070 53436.054 12.32 timer: DHSCF1 1 0.228 0.228 0.00 timer: DHSCF2 79 14.065 1111.170 0.26 timer: REORD 19911 0.008 159.037 0.04 timer: POISON 2053 0.552 1133.752 0.26 timer: DHSCF3 1974 25.646 50624.576 11.68 timer: rhoofd 1974 12.553 24779.868 5.71 timer: cellXC 1974 2.047 4039.923 0.93 timer: vmat 1973 10.226 20176.454 4.65 timer: MolMec 158 0.000 0.031 0.00 timer: diagon 1894 198.789 376507.222 86.83 timer: c-eigval 9470 13.078 123844.383 28.56 timer: c-buildHS 9470 0.045 427.236 0.10 timer: cdiag 18950 15.240 288791.125 66.60 timer: cdiag1 18950 0.969 18365.404 4.24 timer: cdiag2 18950 2.939 55699.812 12.85 timer: cdiag3 18950 10.890 206364.175 47.59 timer: cdiag4 18950 0.441 8356.980 1.93 timer: c-eigvec 9475 17.486 165676.955 38.21 timer: c-buildD 9470 9.198 87104.134 20.09 timer: DHSCF4 79 20.712 1636.230 0.38 timer: dfscf 79 19.344 1528.211 0.35 timer: overfsm 79 0.294 23.211 0.01 timer: pdos 1 2040.312 2040.312 0.47 timer: optical 1 0.000 0.000 0.00 elaps: ELAPSED times: elaps: Routine Calls Time/call Tot.time % elaps: siesta 1 350709.808 350709.808 100.00 elaps: Setup 1 0.391 0.391 0.00 elaps: bands 1 0.000 0.000 0.00 elaps: writewave 2 41.153 82.306 0.02 elaps: KSV_init 1 0.000 0.000 0.00 elaps: IterMD 79 4410.360 348418.444 99.35 elaps: hsparse 79 0.772 60.984 0.02 elaps: overlap 79 0.333 26.345 0.01 elaps: IterSCF 1894 181.685 344110.588 98.12 elaps: kinefsm 158 0.331 52.355 0.01 elaps: nlefsm 158 2.025 319.876 0.09 elaps: DHSCF 1974 29.720 58667.308 16.73 elaps: DHSCF1 1 0.319 0.319 0.00 elaps: DHSCF2 79 15.405 1216.960 0.35 elaps: REORD 19911 0.009 172.814 0.05 elaps: POISON 2053 0.603 1238.169 0.35 elaps: DHSCF3 1974 28.154 55575.454 15.85 elaps: rhoofd 1974 13.784 27209.760 7.76 elaps: cellXC 1974 2.252 4446.351 1.27 elaps: vmat 1973 11.223 22143.627 6.31 elaps: MolMec 158 0.000 0.002 0.00 elaps: diagon 1894 152.121 288116.829 82.15 elaps: c-eigval 9470 8.795 83289.657 23.75 elaps: c-buildHS 9470 0.049 466.477 0.13 elaps: cdiag 18950 10.157 192467.071 54.88 elaps: cdiag1 18950 0.337 6394.199 1.82 elaps: cdiag2 18950 1.187 22494.519 6.41 elaps: cdiag3 18950 8.497 161010.837 45.91 elaps: cdiag4 18950 0.135 2562.458 0.73 elaps: c-eigvec 9475 11.613 110031.285 31.37 elaps: c-buildD 9470 10.017 94864.866 27.05 elaps: DHSCF4 79 22.844 1804.638 0.51 elaps: dfscf 79 21.318 1684.148 0.48 elaps: overfsm 79 0.324 25.589 0.01 elaps: pdos 1 2185.025 2185.025 0.62 elaps: optical 1 0.009 0.009 0.00 >> End of run: 6-MAY-2017 22:09:31